Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10208. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 2\Endo\ENDO_Product_B3LYP_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 2.28512 -0.00042 0.34286 C 0.39074 0.77953 -0.80133 C 0.39054 -0.77911 -0.80184 H 2.06404 -0.00076 1.42012 H 0.37237 1.2341 -1.80957 H 0.37202 -1.23301 -1.81037 H 3.3493 -0.00046 0.06881 O 1.68315 -1.15246 -0.27746 O 1.68344 1.15221 -0.27667 C -0.6492 0.67031 1.46582 C -0.64936 -0.67105 1.4654 C -0.76565 -1.3023 0.09382 C -2.07853 -0.77285 -0.54847 C -2.07833 0.77371 -0.548 C -0.76533 1.30245 0.09464 H -0.57567 1.30892 2.33142 H -0.57598 -1.31022 2.3306 H -0.74903 -2.40839 0.13922 H -2.18929 -1.16464 -1.5733 H -2.18896 1.16615 -1.5726 H -0.74845 2.40849 0.14073 H -2.94278 1.15626 0.02313 H -2.94306 -1.15552 0.02246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 estimate D2E/DX2 ! ! R2 R(1,7) 1.0989 estimate D2E/DX2 ! ! R3 R(1,8) 1.4403 estimate D2E/DX2 ! ! R4 R(1,9) 1.4403 estimate D2E/DX2 ! ! R5 R(2,3) 1.5586 estimate D2E/DX2 ! ! R6 R(2,5) 1.1061 estimate D2E/DX2 ! ! R7 R(2,9) 1.444 estimate D2E/DX2 ! ! R8 R(2,15) 1.5533 estimate D2E/DX2 ! ! R9 R(3,6) 1.1061 estimate D2E/DX2 ! ! R10 R(3,8) 1.444 estimate D2E/DX2 ! ! R11 R(3,12) 1.5533 estimate D2E/DX2 ! ! R12 R(10,11) 1.3414 estimate D2E/DX2 ! ! R13 R(10,15) 1.5143 estimate D2E/DX2 ! ! R14 R(10,16) 1.0782 estimate D2E/DX2 ! ! R15 R(11,12) 1.5143 estimate D2E/DX2 ! ! R16 R(11,17) 1.0782 estimate D2E/DX2 ! ! R17 R(12,13) 1.5545 estimate D2E/DX2 ! ! R18 R(12,18) 1.1071 estimate D2E/DX2 ! ! R19 R(13,14) 1.5466 estimate D2E/DX2 ! ! R20 R(13,19) 1.1028 estimate D2E/DX2 ! ! R21 R(13,23) 1.1045 estimate D2E/DX2 ! ! R22 R(14,15) 1.5545 estimate D2E/DX2 ! ! R23 R(14,20) 1.1028 estimate D2E/DX2 ! ! R24 R(14,22) 1.1045 estimate D2E/DX2 ! ! R25 R(15,21) 1.1071 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.0388 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.7327 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.7326 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.2962 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.2963 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2759 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.2462 estimate D2E/DX2 ! ! A8 A(3,2,9) 104.9703 estimate D2E/DX2 ! ! A9 A(3,2,15) 109.6785 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.8859 estimate D2E/DX2 ! ! A11 A(5,2,15) 112.0282 estimate D2E/DX2 ! ! A12 A(9,2,15) 111.7039 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.2462 estimate D2E/DX2 ! ! A14 A(2,3,8) 104.9702 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.6786 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.8858 estimate D2E/DX2 ! ! A17 A(6,3,12) 112.028 estimate D2E/DX2 ! ! A18 A(8,3,12) 111.7041 estimate D2E/DX2 ! ! A19 A(1,8,3) 108.8882 estimate D2E/DX2 ! ! A20 A(1,9,2) 108.8884 estimate D2E/DX2 ! ! A21 A(11,10,15) 114.6543 estimate D2E/DX2 ! ! A22 A(11,10,16) 126.3389 estimate D2E/DX2 ! ! A23 A(15,10,16) 119.0068 estimate D2E/DX2 ! ! A24 A(10,11,12) 114.6544 estimate D2E/DX2 ! ! A25 A(10,11,17) 126.3388 estimate D2E/DX2 ! ! A26 A(12,11,17) 119.0068 estimate D2E/DX2 ! ! A27 A(3,12,11) 108.9471 estimate D2E/DX2 ! ! A28 A(3,12,13) 106.0023 estimate D2E/DX2 ! ! A29 A(3,12,18) 110.4255 estimate D2E/DX2 ! ! A30 A(11,12,13) 107.2835 estimate D2E/DX2 ! ! A31 A(11,12,18) 112.2196 estimate D2E/DX2 ! ! A32 A(13,12,18) 111.7086 estimate D2E/DX2 ! ! A33 A(12,13,14) 109.899 estimate D2E/DX2 ! ! A34 A(12,13,19) 110.3529 estimate D2E/DX2 ! ! A35 A(12,13,23) 109.2386 estimate D2E/DX2 ! ! A36 A(14,13,19) 110.8291 estimate D2E/DX2 ! ! A37 A(14,13,23) 110.269 estimate D2E/DX2 ! ! A38 A(19,13,23) 106.1816 estimate D2E/DX2 ! ! A39 A(13,14,15) 109.8991 estimate D2E/DX2 ! ! A40 A(13,14,20) 110.829 estimate D2E/DX2 ! ! A41 A(13,14,22) 110.269 estimate D2E/DX2 ! ! A42 A(15,14,20) 110.3528 estimate D2E/DX2 ! ! A43 A(15,14,22) 109.2387 estimate D2E/DX2 ! ! A44 A(20,14,22) 106.1816 estimate D2E/DX2 ! ! A45 A(2,15,10) 108.9465 estimate D2E/DX2 ! ! A46 A(2,15,14) 106.0023 estimate D2E/DX2 ! ! A47 A(2,15,21) 110.4256 estimate D2E/DX2 ! ! A48 A(10,15,14) 107.2839 estimate D2E/DX2 ! ! A49 A(10,15,21) 112.2196 estimate D2E/DX2 ! ! A50 A(14,15,21) 111.7086 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 94.2854 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -138.8341 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -24.2953 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -94.2868 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 138.8328 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 24.294 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0018 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.1322 estimate D2E/DX2 ! ! D9 D(5,2,3,12) -126.7237 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.1359 estimate D2E/DX2 ! ! D11 D(9,2,3,8) -0.0019 estimate D2E/DX2 ! ! D12 D(9,2,3,12) 120.1422 estimate D2E/DX2 ! ! D13 D(15,2,3,6) 126.7202 estimate D2E/DX2 ! ! D14 D(15,2,3,8) -120.1458 estimate D2E/DX2 ! ! D15 D(15,2,3,12) -0.0017 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -14.8007 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -135.0647 estimate D2E/DX2 ! ! D18 D(15,2,9,1) 103.9892 estimate D2E/DX2 ! ! D19 D(3,2,15,10) 53.7615 estimate D2E/DX2 ! ! D20 D(3,2,15,14) -61.4042 estimate D2E/DX2 ! ! D21 D(3,2,15,21) 177.4367 estimate D2E/DX2 ! ! D22 D(5,2,15,10) -178.2741 estimate D2E/DX2 ! ! D23 D(5,2,15,14) 66.5601 estimate D2E/DX2 ! ! D24 D(5,2,15,21) -54.599 estimate D2E/DX2 ! ! D25 D(9,2,15,10) -62.1905 estimate D2E/DX2 ! ! D26 D(9,2,15,14) -177.3563 estimate D2E/DX2 ! ! D27 D(9,2,15,21) 61.4846 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 14.8038 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 135.0678 estimate D2E/DX2 ! ! D30 D(12,3,8,1) -103.9863 estimate D2E/DX2 ! ! D31 D(2,3,12,11) -53.7592 estimate D2E/DX2 ! ! D32 D(2,3,12,13) 61.4064 estimate D2E/DX2 ! ! D33 D(2,3,12,18) -177.4346 estimate D2E/DX2 ! ! D34 D(6,3,12,11) 178.2765 estimate D2E/DX2 ! ! D35 D(6,3,12,13) -66.5579 estimate D2E/DX2 ! ! D36 D(6,3,12,18) 54.6011 estimate D2E/DX2 ! ! D37 D(8,3,12,11) 62.193 estimate D2E/DX2 ! ! D38 D(8,3,12,13) 177.3585 estimate D2E/DX2 ! ! D39 D(8,3,12,18) -61.4825 estimate D2E/DX2 ! ! D40 D(15,10,11,12) -0.0005 estimate D2E/DX2 ! ! D41 D(15,10,11,17) 179.9916 estimate D2E/DX2 ! ! D42 D(16,10,11,12) -179.992 estimate D2E/DX2 ! ! D43 D(16,10,11,17) 0.0 estimate D2E/DX2 ! ! D44 D(11,10,15,2) -56.6805 estimate D2E/DX2 ! ! D45 D(11,10,15,14) 57.6542 estimate D2E/DX2 ! ! D46 D(11,10,15,21) -179.283 estimate D2E/DX2 ! ! D47 D(16,10,15,2) 123.3118 estimate D2E/DX2 ! ! D48 D(16,10,15,14) -122.3535 estimate D2E/DX2 ! ! D49 D(16,10,15,21) 0.7093 estimate D2E/DX2 ! ! D50 D(10,11,12,3) 56.6806 estimate D2E/DX2 ! ! D51 D(10,11,12,13) -57.6541 estimate D2E/DX2 ! ! D52 D(10,11,12,18) 179.2833 estimate D2E/DX2 ! ! D53 D(17,11,12,3) -123.3121 estimate D2E/DX2 ! ! D54 D(17,11,12,13) 122.3532 estimate D2E/DX2 ! ! D55 D(17,11,12,18) -0.7094 estimate D2E/DX2 ! ! D56 D(3,12,13,14) -61.5505 estimate D2E/DX2 ! ! D57 D(3,12,13,19) 60.9713 estimate D2E/DX2 ! ! D58 D(3,12,13,23) 177.3488 estimate D2E/DX2 ! ! D59 D(11,12,13,14) 54.7444 estimate D2E/DX2 ! ! D60 D(11,12,13,19) 177.2661 estimate D2E/DX2 ! ! D61 D(11,12,13,23) -66.3564 estimate D2E/DX2 ! ! D62 D(18,12,13,14) 178.1216 estimate D2E/DX2 ! ! D63 D(18,12,13,19) -59.3567 estimate D2E/DX2 ! ! D64 D(18,12,13,23) 57.0208 estimate D2E/DX2 ! ! D65 D(12,13,14,15) -0.0015 estimate D2E/DX2 ! ! D66 D(12,13,14,20) 122.2381 estimate D2E/DX2 ! ! D67 D(12,13,14,22) -120.4814 estimate D2E/DX2 ! ! D68 D(19,13,14,15) -122.2411 estimate D2E/DX2 ! ! D69 D(19,13,14,20) -0.0016 estimate D2E/DX2 ! ! D70 D(19,13,14,22) 117.279 estimate D2E/DX2 ! ! D71 D(23,13,14,15) 120.4783 estimate D2E/DX2 ! ! D72 D(23,13,14,20) -117.2821 estimate D2E/DX2 ! ! D73 D(23,13,14,22) -0.0016 estimate D2E/DX2 ! ! D74 D(13,14,15,2) 61.5521 estimate D2E/DX2 ! ! D75 D(13,14,15,10) -54.7423 estimate D2E/DX2 ! ! D76 D(13,14,15,21) -178.1198 estimate D2E/DX2 ! ! D77 D(20,14,15,2) -60.9696 estimate D2E/DX2 ! ! D78 D(20,14,15,10) -177.264 estimate D2E/DX2 ! ! D79 D(20,14,15,21) 59.3586 estimate D2E/DX2 ! ! D80 D(22,14,15,2) -177.347 estimate D2E/DX2 ! ! D81 D(22,14,15,10) 66.3586 estimate D2E/DX2 ! ! D82 D(22,14,15,21) -57.0189 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285119 -0.000418 0.342863 2 6 0 0.390743 0.779529 -0.801333 3 6 0 0.390538 -0.779105 -0.801841 4 1 0 2.064037 -0.000760 1.420124 5 1 0 0.372372 1.234099 -1.809566 6 1 0 0.372016 -1.233013 -1.810370 7 1 0 3.349302 -0.000457 0.068811 8 8 0 1.683149 -1.152463 -0.277460 9 8 0 1.683436 1.152206 -0.276666 10 6 0 -0.649202 0.670305 1.465821 11 6 0 -0.649359 -0.671050 1.465400 12 6 0 -0.765646 -1.302304 0.093820 13 6 0 -2.078525 -0.772845 -0.548465 14 6 0 -2.078327 0.773706 -0.548000 15 6 0 -0.765330 1.302447 0.094636 16 1 0 -0.575671 1.308915 2.331418 17 1 0 -0.575978 -1.310220 2.330596 18 1 0 -0.749033 -2.408385 0.139223 19 1 0 -2.189288 -1.164640 -1.573300 20 1 0 -2.188962 1.166145 -1.572604 21 1 0 -0.748452 2.408494 0.140732 22 1 0 -2.942778 1.156259 0.023132 23 1 0 -2.943058 -1.155520 0.022461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346521 0.000000 3 C 2.346516 1.558634 0.000000 4 H 1.099713 2.888535 2.888520 0.000000 5 H 3.132983 1.106122 2.251406 3.849351 0.000000 6 H 3.132996 2.251407 1.106122 3.849347 2.467112 7 H 1.098904 3.180975 3.180977 1.864927 3.730220 8 O 1.440269 2.382719 1.444027 2.086453 3.124286 9 O 1.440271 1.444029 2.382720 2.086452 2.018756 10 C 3.212654 2.496678 2.885158 2.795368 3.477016 11 C 3.212631 2.885146 2.496686 2.795328 3.924147 12 C 3.326274 2.544123 1.553289 3.385292 3.369170 13 C 4.520232 2.927643 2.482038 4.651051 3.409560 14 C 4.520240 2.482039 2.927619 4.651074 2.794537 15 C 3.326306 1.553290 2.544123 3.385349 2.219239 16 H 3.721938 3.320894 3.887248 3.084439 4.248780 17 H 3.721900 3.887233 3.320903 3.084368 4.951148 18 H 3.878898 3.513763 2.199722 3.918001 4.280539 19 H 5.004739 3.321489 2.720163 5.329726 3.517367 20 H 5.004726 2.720149 3.321429 5.329736 2.573169 21 H 3.878952 2.199722 3.513763 3.918092 2.537541 22 H 5.363864 3.454567 3.941727 5.325268 3.788807 23 H 5.363838 3.941736 3.454566 5.325217 4.478692 6 7 8 9 10 6 H 0.000000 7 H 3.730248 0.000000 8 O 2.018755 2.055015 0.000000 9 O 3.124314 2.055017 2.304669 0.000000 10 C 3.924147 4.288309 3.435313 2.951218 0.000000 11 C 3.477021 4.288292 2.951256 3.435257 1.341355 12 C 2.219238 4.316043 2.481310 3.487102 2.405646 13 C 2.794514 5.517148 3.790481 4.234625 2.860593 14 C 3.409498 5.517150 4.234622 3.790481 2.471551 15 C 3.369148 4.316066 3.487132 2.481309 1.514344 16 H 4.951153 4.715852 4.238737 3.454016 1.078187 17 H 4.248794 4.715822 3.454055 4.238668 2.162331 18 H 2.537551 4.753885 2.768840 4.332168 3.353828 19 H 2.573161 5.893032 4.083518 4.695426 3.869773 20 H 3.517257 5.893010 4.695379 4.083518 3.442201 21 H 4.280516 4.753925 4.332203 2.768855 2.187924 22 H 4.478639 6.397683 5.178779 4.635920 2.752816 23 H 3.788798 6.397665 4.635920 5.178757 3.267828 11 12 13 14 15 11 C 0.000000 12 C 1.514343 0.000000 13 C 2.471544 1.554512 0.000000 14 C 2.860603 2.538677 1.546551 0.000000 15 C 2.405646 2.604751 2.538680 1.554513 0.000000 16 H 2.162332 3.444038 3.858241 3.291728 2.244818 17 H 1.078187 2.244817 3.291719 3.858253 3.444038 18 H 2.187924 1.107137 2.217083 3.516390 3.711136 19 H 3.442196 2.196588 1.102750 2.195618 3.300937 20 H 3.869771 3.300915 2.195618 1.102752 2.196587 21 H 3.353827 3.711134 3.516391 2.217082 1.107136 22 H 3.267869 3.284727 2.189771 1.104452 2.183521 23 H 2.752788 2.183520 1.104452 2.189771 3.284709 16 17 18 19 20 16 H 0.000000 17 H 2.619135 0.000000 18 H 4.319038 2.457240 0.000000 19 H 4.895820 4.226626 2.560072 0.000000 20 H 4.226639 4.895822 4.216754 2.330785 0.000000 21 H 2.457241 4.319038 4.816879 4.216776 2.560082 22 H 3.309786 4.124276 4.187204 2.915976 1.764854 23 H 4.124226 3.309756 2.529239 1.764853 2.915994 21 22 23 21 H 0.000000 22 H 2.529227 0.000000 23 H 4.187180 2.311779 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 -2.327365 0.000001 0.334487 2 6 0 -0.427914 -0.779311 -0.801701 3 6 0 -0.427915 0.779323 -0.801684 4 1 0 -2.110982 0.000009 1.412702 5 1 0 -0.405087 -1.233539 -1.809997 6 1 0 -0.405056 1.233573 -1.809970 7 1 0 -3.390343 -0.000008 0.055798 8 8 0 -1.722849 1.152334 -0.282818 9 8 0 -1.722833 -1.152335 -0.282801 10 6 0 0.602122 -0.670714 1.470002 11 6 0 0.602102 0.670641 1.470033 12 6 0 0.724284 1.302373 0.099185 13 6 0 2.040021 0.773303 -0.537548 14 6 0 2.040027 -0.773248 -0.537604 15 6 0 0.724311 -1.302378 0.099124 16 1 0 0.524903 -1.309625 2.335055 17 1 0 0.524864 1.309510 2.335116 18 1 0 0.707325 2.408436 0.144887 19 1 0 2.155199 1.165458 -1.561758 20 1 0 2.155180 -1.165327 -1.561848 21 1 0 0.707380 -2.408443 0.144774 22 1 0 2.902031 -1.155879 0.037163 23 1 0 2.902006 1.155900 0.037271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267737 1.1684974 1.0611338 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.398081852718 0.000001619592 0.632088523730 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 -4.398081852718 0.000001619592 0.632088523730 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 -4.398081852718 0.000001619592 0.632088523730 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.398081852718 0.000001619592 0.632088523730 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.808640718345 -1.472684148245 -1.514995880992 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 -0.808640718345 -1.472684148245 -1.514995880992 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 -0.808640718345 -1.472684148245 -1.514995880992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.808640718345 -1.472684148245 -1.514995880992 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.808641620606 1.472707434897 -1.514963362653 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 -0.808641620606 1.472707434897 -1.514963362653 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 -0.808641620606 1.472707434897 -1.514963362653 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.808641620606 1.472707434897 -1.514963362653 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.989176966675 0.000016987659 2.669619040650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.989176966675 0.000016987659 2.669619040650 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.765503656147 -2.331050305317 -3.420399517190 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.765503656147 -2.331050305317 -3.420399517190 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.765445536539 2.331116009292 -3.420347602053 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.765445536539 2.331116009292 -3.420347602053 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.406819259452 -0.000015189735 0.105442446617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.406819259452 -0.000015189735 0.105442446617 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.255713526745 2.177595939021 -0.534448869991 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 O8 Shell 22 SP 3 bf 55 - 58 -3.255713526745 2.177595939021 -0.534448869991 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 O8 Shell 23 SP 1 bf 59 - 62 -3.255713526745 2.177595939021 -0.534448869991 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.255713526745 2.177595939021 -0.534448869991 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.255682078684 -2.177597589926 -0.534415851056 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 O9 Shell 26 SP 3 bf 70 - 73 -3.255682078684 -2.177597589926 -0.534415851056 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 O9 Shell 27 SP 1 bf 74 - 77 -3.255682078684 -2.177597589926 -0.534415851056 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.255682078684 -2.177597589926 -0.534415851056 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.137845385410 -1.267465404227 2.777900879801 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.137845385410 -1.267465404227 2.777900879801 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.137845385410 -1.267465404227 2.777900879801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.137845385410 -1.267465404227 2.777900879801 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.137807773142 1.267328334011 2.777959286159 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 C11 Shell 34 SP 3 bf 100 - 103 1.137807773142 1.267328334011 2.777959286159 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 C11 Shell 35 SP 1 bf 104 - 107 1.137807773142 1.267328334011 2.777959286159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.137807773142 1.267328334011 2.777959286159 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 1.368697672354 2.461127786772 0.187432868249 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 1.368697672354 2.461127786772 0.187432868249 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 1.368697672354 2.461127786772 0.187432868249 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 1.368697672354 2.461127786772 0.187432868249 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.855080894721 1.461331288921 -1.015818006778 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 42 SP 3 bf 130 - 133 3.855080894721 1.461331288921 -1.015818006778 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 43 SP 1 bf 134 - 137 3.855080894721 1.461331288921 -1.015818006778 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.855080894721 1.461331288921 -1.015818006778 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 3.855092336607 -1.461226705727 -1.015924043903 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 3.855092336607 -1.461226705727 -1.015924043903 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 3.855092336607 -1.461226705727 -1.015924043903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 3.855092336607 -1.461226705727 -1.015924043903 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.368749700921 -2.461138523695 0.187316464052 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.368749700921 -2.461138523695 0.187316464052 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.368749700921 -2.461138523695 0.187316464052 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.368749700921 -2.461138523695 0.187316464052 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.991922462851 -2.474832835278 4.412614733276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.991922462851 -2.474832835278 4.412614733276 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.991849854326 2.474615295685 4.412728868773 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.991849854326 2.474615295685 4.412728868773 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.336651357303 4.551284771925 0.273797528316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.336651357303 4.551284771925 0.273797528316 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 4.072735533501 2.202396666229 -2.951295334588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 4.072735533501 2.202396666229 -2.951295334588 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 4.072700666599 -2.202148894482 -2.951464429928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 4.072700666599 -2.202148894482 -2.951464429928 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.336753937001 -4.551297863080 0.273582290770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.336753937001 -4.551297863080 0.273582290770 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.484043250759 -2.184295465129 0.070227750265 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 5.484043250759 -2.184295465129 0.070227750265 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.483995770991 2.184333935677 0.070431627473 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 5.483995770991 2.184333935677 0.070431627473 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 673.3241091480 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= 8.89D-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) = -500.580883580 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42454 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31703 -0.30652 -0.30442 -0.26326 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18330 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20967 0.22028 0.22515 0.23252 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34318 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48272 0.50675 0.52664 0.53342 Alpha virt. eigenvalues -- 0.53512 0.56044 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89105 0.90073 0.91519 0.93324 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97204 0.98271 1.01668 Alpha virt. eigenvalues -- 1.06267 1.10863 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26268 1.28326 1.30324 Alpha virt. eigenvalues -- 1.39399 1.39412 1.47839 1.49006 1.50907 Alpha virt. eigenvalues -- 1.58492 1.62197 1.64351 1.68466 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74884 1.75290 1.76006 Alpha virt. eigenvalues -- 1.80423 1.82676 1.83050 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92177 1.95441 1.96234 1.96547 1.98436 Alpha virt. eigenvalues -- 2.02636 2.03306 2.05961 2.06031 2.10103 Alpha virt. eigenvalues -- 2.10362 2.13483 2.20944 2.21951 2.22759 Alpha virt. eigenvalues -- 2.24036 2.27063 2.28974 2.30037 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40485 2.43587 2.43838 2.46783 Alpha virt. eigenvalues -- 2.47801 2.54198 2.59407 2.61405 2.65754 Alpha virt. eigenvalues -- 2.66277 2.69367 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77567 2.84213 2.86888 2.89192 2.92691 Alpha virt. eigenvalues -- 2.97424 3.13484 4.00048 4.17343 4.18038 Alpha virt. eigenvalues -- 4.26847 4.30004 4.42923 4.43133 4.56418 Alpha virt. eigenvalues -- 4.56631 4.71887 4.98220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 1 1 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 2 2S 0.00003 0.00033 0.04860 -0.00070 0.00000 3 2PX 0.00002 0.00017 0.00070 -0.00006 0.00000 4 2PY 0.00041 -0.00004 0.00000 0.00000 0.00018 5 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00026 -0.00293 -0.01440 0.00286 0.00000 7 3PX -0.00005 -0.00057 -0.00115 0.00175 0.00000 8 3PY -0.00110 0.00010 0.00000 0.00000 0.00002 9 3PZ 0.00007 0.00078 0.00023 -0.00023 0.00000 10 4XX 0.00001 0.00012 -0.00870 0.00004 0.00000 11 4YY 0.00004 0.00041 -0.00876 -0.00007 0.00000 12 4ZZ 0.00001 0.00013 -0.00873 -0.00012 0.00000 13 4XY 0.00014 -0.00001 0.00000 0.00000 0.00001 14 4XZ -0.00001 -0.00009 0.00003 -0.00019 0.00000 15 4YZ -0.00018 0.00002 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 0.00000 -0.00021 0.70173 0.70309 17 2S -0.00008 0.00015 -0.00042 0.03503 0.03646 18 2PX 0.00022 -0.00022 0.00001 -0.00037 -0.00025 19 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00003 20 2PZ -0.00009 0.00007 -0.00003 0.00038 0.00046 21 3S 0.00144 -0.00125 0.00126 -0.01062 -0.02556 22 3PX -0.00125 0.00083 -0.00063 -0.00022 0.00000 23 3PY -0.00024 0.00040 0.00049 0.00073 -0.00484 24 3PZ 0.00039 -0.00009 0.00087 -0.00158 -0.00468 25 4XX -0.00018 0.00015 0.00008 -0.00613 -0.00585 26 4YY -0.00010 0.00002 -0.00008 -0.00639 -0.00578 27 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00570 28 4XY -0.00006 0.00008 -0.00004 0.00005 -0.00001 29 4XZ 0.00005 -0.00006 -0.00013 -0.00006 -0.00004 30 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00021 0.70274 -0.70209 32 2S 0.00010 0.00013 -0.00042 0.03509 -0.03641 33 2PX -0.00026 -0.00017 0.00001 -0.00037 0.00025 34 2PY 0.00010 0.00009 0.00015 -0.00010 -0.00003 35 2PZ 0.00010 0.00005 -0.00003 0.00039 -0.00046 36 3S -0.00164 -0.00098 0.00126 -0.01065 0.02555 37 3PX 0.00138 0.00060 -0.00063 -0.00022 0.00000 38 3PY -0.00030 -0.00035 -0.00049 -0.00072 -0.00484 39 3PZ -0.00040 -0.00002 0.00087 -0.00159 0.00468 40 4XX 0.00021 0.00012 0.00008 -0.00614 0.00585 41 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00577 42 4ZZ 0.00005 0.00002 -0.00008 -0.00607 0.00569 43 4XY -0.00007 -0.00007 0.00004 -0.00005 -0.00001 44 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 45 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 46 4 H 1S 0.00001 0.00015 -0.00003 -0.00020 0.00000 47 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 48 5 H 1S -0.00007 0.00009 0.00005 -0.00019 0.00013 49 2S 0.00001 0.00010 0.00024 0.00150 0.00098 50 6 H 1S 0.00008 0.00008 0.00005 -0.00019 -0.00013 51 2S 0.00001 0.00010 0.00024 0.00151 -0.00098 52 7 H 1S 0.00002 0.00018 -0.00020 0.00000 0.00000 53 2S 0.00001 0.00011 0.00232 0.00037 0.00000 54 8 O 1S 0.76182 0.63648 -0.00010 -0.00007 0.00018 55 2S 0.01970 0.01652 -0.00015 -0.00012 0.00066 56 2PX 0.00026 0.00022 0.00009 -0.00008 0.00006 57 2PY -0.00061 -0.00049 0.00002 0.00000 -0.00002 58 2PZ 0.00008 0.00008 -0.00005 0.00006 0.00001 59 3S 0.01009 0.00840 0.00201 0.00123 -0.00547 60 3PX 0.00038 0.00015 -0.00064 0.00060 -0.00151 61 3PY -0.00025 -0.00038 -0.00003 0.00034 0.00063 62 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00000 63 4XX -0.00632 -0.00526 -0.00025 -0.00036 0.00055 64 4YY -0.00631 -0.00534 -0.00052 -0.00004 0.00048 65 4ZZ -0.00630 -0.00525 -0.00010 -0.00017 0.00041 66 4XY -0.00001 0.00001 -0.00015 0.00008 -0.00009 67 4XZ 0.00001 0.00004 0.00016 0.00020 -0.00026 68 4YZ 0.00003 0.00002 0.00023 0.00000 0.00009 69 9 O 1S -0.63648 0.76182 -0.00010 -0.00007 -0.00018 70 2S -0.01645 0.01976 -0.00015 -0.00012 -0.00066 71 2PX -0.00022 0.00026 0.00009 -0.00008 -0.00006 72 2PY -0.00052 0.00059 -0.00002 0.00000 -0.00002 73 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 74 3S -0.00843 0.01006 0.00201 0.00122 0.00548 75 3PX -0.00034 0.00022 -0.00064 0.00060 0.00151 76 3PY -0.00017 0.00042 0.00003 -0.00034 0.00063 77 3PZ 0.00007 -0.00007 0.00033 -0.00035 0.00000 78 4XX 0.00529 -0.00630 -0.00025 -0.00036 -0.00056 79 4YY 0.00526 -0.00638 -0.00052 -0.00004 -0.00048 80 4ZZ 0.00526 -0.00629 -0.00010 -0.00017 -0.00041 81 4XY -0.00001 -0.00001 0.00015 -0.00008 -0.00009 82 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 83 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 84 10 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 85 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 86 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 87 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 88 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 89 3S 0.00019 0.00022 0.00100 -0.00004 0.00294 90 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 91 3PY 0.00007 0.00006 -0.00010 0.00043 0.00226 92 3PZ -0.00006 -0.00019 -0.00052 -0.00039 -0.00102 93 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 94 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 95 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 96 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 97 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 98 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 99 11 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 100 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 101 2PX -0.00004 -0.00002 0.00006 0.00001 0.00004 102 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 103 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 104 3S -0.00015 0.00025 0.00100 -0.00004 -0.00294 105 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 106 3PY 0.00006 -0.00007 0.00010 -0.00043 0.00226 107 3PZ 0.00002 -0.00019 -0.00052 -0.00039 0.00102 108 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 109 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 110 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 111 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 112 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 113 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 114 12 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 115 2S 0.00006 0.00006 0.00020 -0.00024 0.00047 116 2PX -0.00005 -0.00005 0.00003 0.00007 0.00021 117 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 118 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 119 3S 0.00013 -0.00005 -0.00135 0.00343 -0.00606 120 3PX 0.00025 0.00031 0.00021 -0.00181 0.00276 121 3PY 0.00004 0.00016 0.00074 -0.00048 0.00162 122 3PZ -0.00010 -0.00024 -0.00046 -0.00055 0.00019 123 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 124 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 125 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 126 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00008 127 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 128 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 129 13 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 130 2S 0.00012 0.00009 -0.00005 -0.00016 0.00019 131 2PX -0.00003 -0.00002 0.00000 0.00010 -0.00014 132 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 133 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 134 3S -0.00070 -0.00042 0.00020 0.00045 -0.00043 135 3PX 0.00045 0.00022 -0.00024 -0.00041 0.00083 136 3PY 0.00007 -0.00008 -0.00011 0.00009 -0.00040 137 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 138 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 139 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 140 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 141 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 142 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 143 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 144 14 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 145 2S -0.00010 0.00010 -0.00005 -0.00016 -0.00019 146 2PX 0.00003 -0.00003 0.00000 0.00010 0.00014 147 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 148 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 149 3S 0.00062 -0.00054 0.00020 0.00045 0.00043 150 3PX -0.00041 0.00030 -0.00024 -0.00041 -0.00083 151 3PY 0.00009 0.00007 0.00011 -0.00009 -0.00040 152 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 153 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 154 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 155 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 156 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 157 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00005 158 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 159 15 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 160 2S -0.00005 0.00007 0.00020 -0.00023 -0.00047 161 2PX 0.00004 -0.00005 0.00003 0.00007 -0.00021 162 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 163 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 164 3S -0.00014 -0.00002 -0.00135 0.00342 0.00606 165 3PX -0.00019 0.00035 0.00021 -0.00181 -0.00276 166 3PY 0.00001 -0.00016 -0.00074 0.00048 0.00162 167 3PZ 0.00006 -0.00025 -0.00046 -0.00055 -0.00019 168 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 169 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 170 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 171 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00008 172 4XZ 0.00002 -0.00001 0.00003 -0.00006 -0.00006 173 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 174 16 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 175 2S 0.00000 0.00009 0.00000 0.00027 0.00062 176 17 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 177 2S 0.00002 0.00009 0.00000 0.00027 -0.00062 178 18 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 179 2S -0.00004 -0.00006 -0.00021 0.00004 -0.00002 180 19 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 181 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 182 20 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 183 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 184 21 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 185 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 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4YZ 0.00315 -0.00174 -0.00238 0.00076 0.00350 114 12 C 1S -0.00026 0.00116 -0.04986 -0.00358 -0.02459 115 2S -0.00108 -0.00239 0.09953 0.00615 0.05133 116 2PX 0.02185 0.07628 -0.03661 0.11098 -0.05182 117 2PY -0.00819 0.00441 -0.00441 -0.00015 0.00340 118 2PZ 0.08065 -0.03588 -0.03681 0.04071 0.13619 119 3S 0.00429 -0.00369 0.09699 0.00886 0.05505 120 3PX 0.00328 0.01240 -0.00241 0.03043 -0.01482 121 3PY -0.00909 0.00365 -0.00397 -0.00254 0.00269 122 3PZ 0.01739 -0.00457 -0.00880 0.01713 0.04221 123 4XX -0.00488 0.00432 -0.00492 0.00013 -0.00887 124 4YY 0.00091 -0.00061 0.00175 0.00001 0.00170 125 4ZZ 0.00349 -0.00356 -0.00332 -0.00072 0.00543 126 4XY -0.00143 -0.00599 0.00327 -0.00371 0.00180 127 4XZ -0.00367 -0.00539 0.00258 -0.00825 0.00091 128 4YZ -0.00760 0.00357 0.00355 -0.00147 -0.00493 129 13 C 1S 0.01732 -0.11810 0.04086 -0.07071 0.07864 130 2S -0.03420 0.22473 -0.08031 0.14017 -0.15826 131 2PX 0.00647 0.01652 -0.06415 0.01841 -0.01828 132 2PY 0.00530 -0.04577 0.03145 0.07060 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168 4XX -0.00589 169 4YY 0.01072 170 4ZZ -0.00382 171 4XY 0.00558 172 4XZ 0.01063 173 4YZ 0.00660 174 16 H 1S 0.53336 175 2S 0.33321 176 17 H 1S 0.53336 177 2S 0.33321 178 18 H 1S 0.52996 179 2S 0.33853 180 19 H 1S 0.52933 181 2S 0.33566 182 20 H 1S 0.52933 183 2S 0.33566 184 21 H 1S 0.52996 185 2S 0.33853 186 22 H 1S 0.52799 187 2S 0.32798 188 23 H 1S 0.52799 189 2S 0.32798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.665297 -0.054727 -0.054726 0.353233 0.006333 0.006333 2 C -0.054727 4.900521 0.324458 0.000800 0.365956 -0.032273 3 C -0.054726 0.324458 4.900522 0.000800 -0.032273 0.365957 4 H 0.353233 0.000800 0.000800 0.656668 -0.000473 -0.000474 5 H 0.006333 0.365956 -0.032273 -0.000473 0.615919 -0.004916 6 H 0.006333 -0.032273 0.365957 -0.000474 -0.004916 0.615917 7 H 0.363572 0.003481 0.003482 -0.057969 0.000141 0.000141 8 O 0.254463 -0.036061 0.239085 -0.049022 0.002221 -0.043018 9 O 0.254462 0.239084 -0.036059 -0.049023 -0.043018 0.002221 10 C -0.000391 -0.026577 -0.027334 0.001984 0.005474 0.000678 11 C -0.000391 -0.027333 -0.026576 0.001985 0.000678 0.005474 12 C -0.000415 -0.047065 0.340551 0.002862 0.002811 -0.057091 13 C -0.000066 -0.015272 -0.036217 -0.000108 0.000282 0.000321 14 C -0.000066 -0.036217 -0.015273 -0.000108 0.000321 0.000282 15 C -0.000415 0.340552 -0.047065 0.002861 -0.057091 0.002811 16 H -0.000154 0.002319 0.000099 0.000413 -0.000168 0.000017 17 H -0.000154 0.000099 0.002319 0.000413 0.000017 -0.000168 18 H -0.000357 0.005010 -0.035641 0.000105 -0.000146 -0.003872 19 H -0.000004 0.001406 -0.004648 -0.000003 -0.000351 0.005115 20 H -0.000004 -0.004648 0.001406 -0.000003 0.005115 -0.000351 21 H -0.000357 -0.035641 0.005010 0.000105 -0.003872 -0.000146 22 H 0.000002 0.003855 0.000212 0.000002 -0.000217 0.000020 23 H 0.000002 0.000212 0.003855 0.000002 0.000020 -0.000217 7 8 9 10 11 12 1 C 0.363572 0.254463 0.254462 -0.000391 -0.000391 -0.000415 2 C 0.003481 -0.036061 0.239084 -0.026577 -0.027333 -0.047065 3 C 0.003482 0.239085 -0.036059 -0.027334 -0.026576 0.340551 4 H -0.057969 -0.049022 -0.049023 0.001984 0.001985 0.002862 5 H 0.000141 0.002221 -0.043018 0.005474 0.000678 0.002811 6 H 0.000141 -0.043018 0.002221 0.000678 0.005474 -0.057091 7 H 0.608358 -0.033396 -0.033396 0.000430 0.000430 -0.000392 8 O -0.033396 8.276418 -0.048468 -0.001078 0.005840 -0.050774 9 O -0.033396 -0.048468 8.276422 0.005841 -0.001078 0.000026 10 C 0.000430 -0.001078 0.005841 4.947428 0.660131 -0.042518 11 C 0.000430 0.005840 -0.001078 0.660131 4.947430 0.358566 12 C -0.000392 -0.050774 0.000026 -0.042518 0.358566 5.078518 13 C 0.000013 0.002981 0.000216 -0.031482 -0.031748 0.324297 14 C 0.000013 0.000216 0.002981 -0.031747 -0.031482 -0.043318 15 C -0.000392 0.000027 -0.050775 0.358564 -0.042518 0.006105 16 H -0.000003 -0.000030 0.000196 0.369096 -0.046759 0.005174 17 H -0.000003 0.000196 -0.000030 -0.046760 0.369096 -0.044150 18 H -0.000002 0.000559 -0.000059 0.005949 -0.036214 0.369027 19 H 0.000000 0.000057 0.000001 0.000989 0.005331 -0.035467 20 H 0.000000 0.000001 0.000057 0.005331 0.000989 0.001162 21 H -0.000002 -0.000059 0.000559 -0.036214 0.005949 0.000120 22 H 0.000000 0.000001 -0.000063 -0.004828 0.002186 0.001585 23 H 0.000000 -0.000063 0.000001 0.002186 -0.004828 -0.025619 13 14 15 16 17 18 1 C -0.000066 -0.000066 -0.000415 -0.000154 -0.000154 -0.000357 2 C -0.015272 -0.036217 0.340552 0.002319 0.000099 0.005010 3 C -0.036217 -0.015273 -0.047065 0.000099 0.002319 -0.035641 4 H -0.000108 -0.000108 0.002861 0.000413 0.000413 0.000105 5 H 0.000282 0.000321 -0.057091 -0.000168 0.000017 -0.000146 6 H 0.000321 0.000282 0.002811 0.000017 -0.000168 -0.003872 7 H 0.000013 0.000013 -0.000392 -0.000003 -0.000003 -0.000002 8 O 0.002981 0.000216 0.000027 -0.000030 0.000196 0.000559 9 O 0.000216 0.002981 -0.050775 0.000196 -0.000030 -0.000059 10 C -0.031482 -0.031747 0.358564 0.369096 -0.046760 0.005949 11 C -0.031748 -0.031482 -0.042518 -0.046759 0.369096 -0.036214 12 C 0.324297 -0.043318 0.006105 0.005174 -0.044150 0.369027 13 C 5.119549 0.350679 -0.043318 -0.000074 0.003128 -0.035480 14 C 0.350679 5.119548 0.324298 0.003128 -0.000074 0.005141 15 C -0.043318 0.324298 5.078518 -0.044150 0.005174 0.000120 16 H -0.000074 0.003128 -0.044150 0.589152 -0.006060 -0.000128 17 H 0.003128 -0.000074 0.005174 -0.006060 0.589153 -0.005897 18 H -0.035480 0.005141 0.000120 -0.000128 -0.005897 0.605003 19 H 0.360644 -0.033266 0.001163 0.000019 -0.000189 -0.001910 20 H -0.033266 0.360644 -0.035468 -0.000189 0.000019 -0.000145 21 H 0.005141 -0.035480 0.369027 -0.005897 -0.000128 0.000002 22 H -0.031498 0.365785 -0.025618 0.000595 -0.000019 -0.000131 23 H 0.365785 -0.031498 0.001584 -0.000019 0.000595 -0.002446 19 20 21 22 23 1 C -0.000004 -0.000004 -0.000357 0.000002 0.000002 2 C 0.001406 -0.004648 -0.035641 0.003855 0.000212 3 C -0.004648 0.001406 0.005010 0.000212 0.003855 4 H -0.000003 -0.000003 0.000105 0.000002 0.000002 5 H -0.000351 0.005115 -0.003872 -0.000217 0.000020 6 H 0.005115 -0.000351 -0.000146 0.000020 -0.000217 7 H 0.000000 0.000000 -0.000002 0.000000 0.000000 8 O 0.000057 0.000001 -0.000059 0.000001 -0.000063 9 O 0.000001 0.000057 0.000559 -0.000063 0.000001 10 C 0.000989 0.005331 -0.036214 -0.004828 0.002186 11 C 0.005331 0.000989 0.005949 0.002186 -0.004828 12 C -0.035467 0.001162 0.000120 0.001585 -0.025619 13 C 0.360644 -0.033266 0.005141 -0.031498 0.365785 14 C -0.033266 0.360644 -0.035480 0.365785 -0.031498 15 C 0.001163 -0.035468 0.369027 -0.025618 0.001584 16 H 0.000019 -0.000189 -0.005897 0.000595 -0.000019 17 H -0.000189 0.000019 -0.000128 -0.000019 0.000595 18 H -0.001910 -0.000145 0.000002 -0.000131 -0.002446 19 H 0.608048 -0.008949 -0.000145 0.004490 -0.037340 20 H -0.008949 0.608049 -0.001910 -0.037340 0.004490 21 H -0.000145 -0.001910 0.605004 -0.002446 -0.000131 22 H 0.004490 -0.037340 -0.002446 0.590314 -0.010913 23 H -0.037340 0.004490 -0.000131 -0.010913 0.590314 Mulliken charges: 1 1 C 0.208530 2 C 0.128060 3 C 0.128058 4 H 0.134950 5 H 0.137237 6 H 0.137237 7 H 0.145495 8 O -0.520097 9 O -0.520099 10 C -0.115153 11 C -0.115158 12 C -0.143995 13 C -0.274508 14 C -0.274509 15 C -0.143995 16 H 0.133423 17 H 0.133422 18 H 0.131512 19 H 0.135012 20 H 0.135012 21 H 0.131512 22 H 0.144028 23 H 0.144028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.488974 2 C 0.265296 3 C 0.265295 8 O -0.520097 9 O -0.520099 10 C 0.018270 11 C 0.018265 12 C -0.012483 13 C 0.004532 14 C 0.004530 15 C -0.012484 Electronic spatial extent (au): = 1341.9723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7047 Y= 0.0000 Z= 0.1955 Tot= 1.7159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1395 YY= -66.7182 ZZ= -62.0007 XY= 0.0000 XZ= -2.0646 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1867 YY= -1.7654 ZZ= 2.9521 XY= 0.0000 XZ= -2.0646 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8269 YYY= -0.0002 ZZZ= -1.9691 XYY= 6.9991 XXY= -0.0002 XXZ= 3.5841 XZZ= -5.4043 YZZ= 0.0001 YYZ= 1.8701 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1813 YYYY= -449.9136 ZZZZ= -349.9166 XXXY= 0.0002 XXXZ= -5.3069 YYYX= -0.0005 YYYZ= -0.0003 ZZZX= 2.1540 ZZZY= 0.0000 XXYY= -251.5228 XXZZ= -221.4182 YYZZ= -127.8585 XXYZ= 0.0002 YYXZ= 1.2661 ZZXY= 0.0001 N-N= 6.733241091480D+02 E-N=-2.511864330945D+03 KE= 4.957985477434D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143415 29.027000 2 O -19.143411 29.026839 3 O -10.270836 15.889647 4 O -10.239837 15.887613 5 O -10.239657 15.895888 6 O -10.194632 15.894948 7 O -10.194604 15.886115 8 O -10.189208 15.882905 9 O -10.189017 15.889561 10 O -10.184170 15.875328 11 O -10.183335 15.888556 12 O -1.062127 2.255856 13 O -0.974967 2.721629 14 O -0.862049 1.367206 15 O -0.749313 1.502920 16 O -0.748980 1.588004 17 O -0.740834 1.500606 18 O -0.635631 1.702706 19 O -0.608665 1.633327 20 O -0.593040 1.371618 21 O -0.591980 1.505071 22 O -0.525669 0.966304 23 O -0.496402 1.162399 24 O -0.496063 1.535567 25 O -0.476890 1.403839 26 O -0.461039 1.154457 27 O -0.430329 1.515946 28 O -0.424545 1.176003 29 O -0.412449 1.269272 30 O -0.399778 1.304855 31 O -0.388173 1.491204 32 O -0.379998 1.268906 33 O -0.375252 1.496564 34 O -0.349126 1.575325 35 O -0.341641 1.545983 36 O -0.317034 2.238159 37 O -0.306518 1.453936 38 O -0.304422 1.567237 39 O -0.263255 1.625315 40 O -0.254034 2.189100 41 O -0.232350 1.765559 42 V 0.014678 1.386287 43 V 0.076394 0.914493 44 V 0.090351 1.350500 45 V 0.118439 0.915295 46 V 0.120769 1.821537 47 V 0.137778 1.089171 48 V 0.138630 1.096070 49 V 0.140858 1.171737 50 V 0.159270 1.440610 51 V 0.160325 1.267790 52 V 0.164306 1.639908 53 V 0.181129 1.309296 54 V 0.183305 1.196196 55 V 0.193306 1.293946 56 V 0.202931 1.870042 57 V 0.209665 1.605364 58 V 0.220284 1.616465 59 V 0.225151 1.276213 60 V 0.232520 2.126667 61 V 0.239157 1.404246 62 V 0.253660 1.723330 63 V 0.287050 2.018182 64 V 0.305891 2.091374 65 V 0.343175 1.933502 66 V 0.408019 2.416395 67 V 0.412412 1.911486 68 V 0.482722 1.607364 69 V 0.506752 2.121700 70 V 0.526645 1.947086 71 V 0.533421 1.863107 72 V 0.535115 2.535287 73 V 0.560443 2.154859 74 V 0.565106 2.154556 75 V 0.580600 1.929042 76 V 0.598597 2.466237 77 V 0.604597 2.212297 78 V 0.615456 2.524657 79 V 0.636167 2.136141 80 V 0.642319 2.751996 81 V 0.655569 2.566363 82 V 0.685532 2.595568 83 V 0.686638 2.198809 84 V 0.706766 2.311138 85 V 0.731074 2.093495 86 V 0.748670 2.238970 87 V 0.792504 2.422574 88 V 0.803911 2.457668 89 V 0.819091 2.390771 90 V 0.821415 2.793027 91 V 0.840620 2.596839 92 V 0.842300 2.616361 93 V 0.850326 2.702586 94 V 0.852482 2.618517 95 V 0.859726 2.394190 96 V 0.867710 2.727280 97 V 0.885333 2.434860 98 V 0.891046 2.855257 99 V 0.900734 2.621218 100 V 0.915192 2.574275 101 V 0.933235 2.635405 102 V 0.947168 2.713558 103 V 0.952869 2.742769 104 V 0.972043 2.645159 105 V 0.982708 2.469555 106 V 1.016678 2.588733 107 V 1.062672 2.432722 108 V 1.108631 2.952159 109 V 1.115637 2.581751 110 V 1.144253 2.618599 111 V 1.173038 2.461301 112 V 1.190732 2.701478 113 V 1.213677 2.297629 114 V 1.262683 2.376032 115 V 1.283264 2.652846 116 V 1.303243 2.448368 117 V 1.393992 2.986855 118 V 1.394118 2.855756 119 V 1.478385 2.625375 120 V 1.490059 2.640732 121 V 1.509068 2.692675 122 V 1.584915 2.838610 123 V 1.621972 2.816999 124 V 1.643511 2.806458 125 V 1.684664 2.915516 126 V 1.704489 2.921828 127 V 1.708140 3.022757 128 V 1.710685 3.001161 129 V 1.748836 3.081482 130 V 1.752898 3.012221 131 V 1.760059 3.011688 132 V 1.804228 3.119391 133 V 1.826756 3.127523 134 V 1.830500 3.007649 135 V 1.863287 3.133298 136 V 1.867492 3.529124 137 V 1.921766 3.403333 138 V 1.954414 3.383152 139 V 1.962342 3.270926 140 V 1.965469 3.699369 141 V 1.984365 3.633548 142 V 2.026361 3.627957 143 V 2.033055 3.576831 144 V 2.059605 3.697415 145 V 2.060309 3.434552 146 V 2.101028 3.471337 147 V 2.103617 3.448334 148 V 2.134829 3.675251 149 V 2.209435 3.850196 150 V 2.219513 3.607728 151 V 2.227585 3.692511 152 V 2.240356 3.930849 153 V 2.270631 3.665484 154 V 2.289741 3.602978 155 V 2.300372 3.684839 156 V 2.360456 3.795223 157 V 2.393370 3.830262 158 V 2.404849 3.767175 159 V 2.435868 3.868697 160 V 2.438381 3.879700 161 V 2.467826 3.905136 162 V 2.478012 3.933635 163 V 2.541982 4.019388 164 V 2.594072 4.087210 165 V 2.614049 4.249963 166 V 2.657539 4.208828 167 V 2.662771 4.128856 168 V 2.693675 4.168531 169 V 2.695697 4.199940 170 V 2.700792 4.188585 171 V 2.748036 4.371888 172 V 2.775673 4.305784 173 V 2.842127 4.449071 174 V 2.868877 4.656516 175 V 2.891923 4.604268 176 V 2.926914 4.639968 177 V 2.974241 4.520293 178 V 3.134839 5.057191 179 V 4.000481 10.710802 180 V 4.173427 10.586971 181 V 4.180379 10.209346 182 V 4.268466 10.215640 183 V 4.300038 10.339250 184 V 4.429229 10.538520 185 V 4.431329 10.745089 186 V 4.564179 10.571494 187 V 4.566307 10.657653 188 V 4.718867 11.135345 189 V 4.982199 11.914258 Total kinetic energy from orbitals= 4.957985477434D+02 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 -0.020036461 0.000010805 -0.023107186 2 6 0.013449379 0.006340040 0.003683185 3 6 0.013448139 -0.006345990 0.003678684 4 1 0.007803734 -0.000000317 -0.001887385 5 1 -0.006686411 -0.005534268 0.005083572 6 1 -0.006684558 0.005532677 0.005087903 7 1 -0.001970934 -0.000002698 0.008356394 8 8 0.002150819 0.012199148 0.005533828 9 8 0.002147549 -0.012203726 0.005525504 10 6 0.000529805 -0.002989543 -0.006785747 11 6 0.000530666 0.002994133 -0.006783852 12 6 -0.001073356 -0.001549138 -0.004352481 13 6 -0.008718622 -0.008354564 -0.000729125 14 6 -0.008716847 0.008357679 -0.000724583 15 6 -0.001072086 0.001550891 -0.004351299 16 1 0.000485011 -0.000152526 0.007336802 17 1 0.000484958 0.000147652 0.007337058 18 1 0.000218117 0.008753825 -0.001310421 19 1 0.001648278 0.000834686 0.002921120 20 1 0.001648030 -0.000836987 0.002921542 21 1 0.000216002 -0.008752300 -0.001315778 22 1 0.005099229 -0.001276693 -0.003059252 23 1 0.005099561 0.001277213 -0.003058485 ------------------------------------------------------------------- Cartesian Forces: Max 0.023107186 RMS 0.006510232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014186932 RMS 0.002982042 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50961 RFO step: Lambda=-7.61566421D-03 EMin= 3.63877790D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03097632 RMS(Int)= 0.00077303 Iteration 2 RMS(Cart)= 0.00073539 RMS(Int)= 0.00031029 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 -0.00342 0.00000 -0.00991 -0.00991 2.06824 R2 2.07663 -0.00399 0.00000 -0.01155 -0.01155 2.06508 R3 2.72171 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R4 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R5 2.94539 -0.00414 0.00000 -0.01626 -0.01611 2.92928 R6 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R7 2.72882 -0.00613 0.00000 -0.01557 -0.01562 2.71320 R8 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R9 2.09027 -0.00680 0.00000 -0.02013 -0.02013 2.07014 R10 2.72882 -0.00613 0.00000 -0.01557 -0.01561 2.71320 R11 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R12 2.53479 -0.00474 0.00000 -0.00999 -0.01032 2.52447 R13 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R14 2.03748 0.00583 0.00000 0.01577 0.01577 2.05325 R15 2.86169 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R16 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R17 2.93760 0.00090 0.00000 0.00458 0.00457 2.94217 R18 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R19 2.92256 0.00294 0.00000 0.01419 0.01418 2.93674 R20 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R21 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R22 2.93760 0.00090 0.00000 0.00458 0.00457 2.94217 R23 2.08390 -0.00318 0.00000 -0.00931 -0.00931 2.07459 R24 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R25 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 A1 2.02526 -0.00736 0.00000 -0.07075 -0.07073 1.95453 A2 1.91520 0.00085 0.00000 0.00917 0.00888 1.92408 A3 1.91519 0.00085 0.00000 0.00917 0.00888 1.92407 A4 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A5 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A6 1.85486 0.00470 0.00000 0.02654 0.02623 1.88109 A7 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A8 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83414 A9 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A10 1.81315 0.00200 0.00000 0.04190 0.04267 1.85582 A11 1.95526 -0.00289 0.00000 -0.03932 -0.04075 1.91451 A12 1.94960 0.00284 0.00000 0.03564 0.03555 1.98515 A13 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A14 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83413 A15 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A16 1.81315 0.00200 0.00000 0.04190 0.04267 1.85582 A17 1.95526 -0.00289 0.00000 -0.03933 -0.04075 1.91450 A18 1.94960 0.00284 0.00000 0.03564 0.03555 1.98516 A19 1.90046 -0.00080 0.00000 -0.01096 -0.01072 1.88974 A20 1.90046 -0.00080 0.00000 -0.01096 -0.01072 1.88974 A21 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A22 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A23 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A24 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A25 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A26 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A27 1.90148 -0.00122 0.00000 0.00058 0.00064 1.90213 A28 1.85009 0.00148 0.00000 0.00712 0.00702 1.85710 A29 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A30 1.87245 0.00145 0.00000 0.01384 0.01384 1.88629 A31 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A32 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A33 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A34 1.92602 -0.00037 0.00000 -0.01056 -0.01061 1.91541 A35 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A36 1.93433 0.00067 0.00000 0.00217 0.00205 1.93639 A37 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A38 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A39 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A40 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A41 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A42 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A43 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A44 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A45 1.90147 -0.00122 0.00000 0.00058 0.00065 1.90212 A46 1.85009 0.00148 0.00000 0.00712 0.00702 1.85710 A47 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A48 1.87246 0.00145 0.00000 0.01384 0.01384 1.88630 A49 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A50 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 D1 1.64559 0.00378 0.00000 0.04668 0.04685 1.69244 D2 -2.42311 -0.00418 0.00000 -0.02410 -0.02450 -2.44762 D3 -0.42403 -0.00035 0.00000 0.01590 0.01574 -0.40829 D4 -1.64561 -0.00378 0.00000 -0.04668 -0.04685 -1.69247 D5 2.42309 0.00418 0.00000 0.02410 0.02451 2.44759 D6 0.42401 0.00035 0.00000 -0.01590 -0.01574 0.40827 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 1.97453 0.00139 0.00000 0.03732 0.03710 2.01163 D9 -2.21175 0.00398 0.00000 0.07895 0.07861 -2.13314 D10 -1.97459 -0.00139 0.00000 -0.03731 -0.03709 -2.01169 D11 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D12 2.09688 0.00259 0.00000 0.04163 0.04151 2.13839 D13 2.21169 -0.00398 0.00000 -0.07894 -0.07859 2.13309 D14 -2.09694 -0.00259 0.00000 -0.04162 -0.04150 -2.13844 D15 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D16 -0.25832 0.00073 0.00000 0.01382 0.01356 -0.24476 D17 -2.35732 0.00076 0.00000 0.02707 0.02781 -2.32951 D18 1.81495 0.00151 0.00000 0.02975 0.02985 1.84480 D19 0.93832 0.00087 0.00000 0.00946 0.00942 0.94773 D20 -1.07171 -0.00099 0.00000 -0.01053 -0.01068 -1.08238 D21 3.09685 0.00043 0.00000 0.00521 0.00509 3.10195 D22 -3.11147 -0.00158 0.00000 -0.06268 -0.06205 3.10967 D23 1.16169 -0.00344 0.00000 -0.08268 -0.08215 1.07955 D24 -0.95293 -0.00202 0.00000 -0.06694 -0.06638 -1.01931 D25 -1.08543 0.00090 0.00000 -0.01231 -0.01244 -1.09787 D26 -3.09545 -0.00096 0.00000 -0.03231 -0.03254 -3.12799 D27 1.07311 0.00046 0.00000 -0.01657 -0.01677 1.05634 D28 0.25837 -0.00073 0.00000 -0.01382 -0.01357 0.24481 D29 2.35738 -0.00076 0.00000 -0.02707 -0.02782 2.32956 D30 -1.81490 -0.00151 0.00000 -0.02976 -0.02986 -1.84476 D31 -0.93827 -0.00087 0.00000 -0.00947 -0.00943 -0.94770 D32 1.07174 0.00099 0.00000 0.01052 0.01067 1.08241 D33 -3.09682 -0.00043 0.00000 -0.00521 -0.00510 -3.10192 D34 3.11151 0.00158 0.00000 0.06267 0.06204 -3.10963 D35 -1.16166 0.00344 0.00000 0.08267 0.08214 -1.07952 D36 0.95297 0.00202 0.00000 0.06693 0.06637 1.01934 D37 1.08547 -0.00090 0.00000 0.01231 0.01243 1.09790 D38 3.09549 0.00096 0.00000 0.03230 0.03253 3.12802 D39 -1.07307 -0.00046 0.00000 0.01657 0.01676 -1.05631 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 3.14145 -0.00007 0.00000 0.00242 0.00233 -3.13941 D42 -3.14145 0.00007 0.00000 -0.00242 -0.00233 3.13940 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.98926 -0.00083 0.00000 -0.00828 -0.00831 -0.99757 D45 1.00626 0.00104 0.00000 0.00749 0.00754 1.01379 D46 -3.12908 0.00029 0.00000 0.00529 0.00537 -3.12371 D47 2.15220 -0.00089 0.00000 -0.00606 -0.00609 2.14611 D48 -2.13547 0.00098 0.00000 0.00971 0.00976 -2.12572 D49 0.01238 0.00023 0.00000 0.00751 0.00759 0.01997 D50 0.98926 0.00083 0.00000 0.00828 0.00830 0.99757 D51 -1.00625 -0.00104 0.00000 -0.00749 -0.00754 -1.01379 D52 3.12908 -0.00029 0.00000 -0.00530 -0.00537 3.12371 D53 -2.15220 0.00089 0.00000 0.00606 0.00609 -2.14612 D54 2.13547 -0.00098 0.00000 -0.00971 -0.00976 2.12571 D55 -0.01238 -0.00023 0.00000 -0.00752 -0.00759 -0.01997 D56 -1.07426 0.00017 0.00000 -0.00566 -0.00588 -1.08014 D57 1.06415 -0.00030 0.00000 -0.01720 -0.01729 1.04686 D58 3.09532 -0.00046 0.00000 -0.01603 -0.01618 3.07914 D59 0.95547 0.00017 0.00000 0.00504 0.00509 0.96056 D60 3.09388 -0.00030 0.00000 -0.00649 -0.00632 3.08756 D61 -1.15814 -0.00045 0.00000 -0.00533 -0.00520 -1.16334 D62 3.10881 0.00081 0.00000 0.01121 0.01108 3.11989 D63 -1.03597 0.00034 0.00000 -0.00033 -0.00033 -1.03630 D64 0.99520 0.00018 0.00000 0.00084 0.00079 0.99599 D65 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D66 2.13346 -0.00110 0.00000 -0.01918 -0.01917 2.11429 D67 -2.10280 -0.00001 0.00000 -0.00340 -0.00334 -2.10614 D68 -2.13351 0.00110 0.00000 0.01919 0.01918 -2.11433 D69 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D70 2.04690 0.00109 0.00000 0.01578 0.01583 2.06273 D71 2.10274 0.00001 0.00000 0.00341 0.00335 2.10609 D72 -2.04696 -0.00109 0.00000 -0.01577 -0.01582 -2.06278 D73 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D74 1.07429 -0.00017 0.00000 0.00566 0.00588 1.08017 D75 -0.95543 -0.00017 0.00000 -0.00505 -0.00510 -0.96053 D76 -3.10878 -0.00081 0.00000 -0.01121 -0.01109 -3.11986 D77 -1.06412 0.00030 0.00000 0.01719 0.01729 -1.04683 D78 -3.09384 0.00030 0.00000 0.00649 0.00631 -3.08753 D79 1.03600 -0.00034 0.00000 0.00032 0.00032 1.03632 D80 -3.09529 0.00046 0.00000 0.01603 0.01617 -3.07911 D81 1.15818 0.00045 0.00000 0.00532 0.00520 1.16337 D82 -0.99517 -0.00018 0.00000 -0.00084 -0.00079 -0.99596 Item Value Threshold Converged? Maximum Force 0.014187 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.170138 0.001800 NO RMS Displacement 0.031027 0.001200 NO Predicted change in Energy=-4.142748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301069 -0.000402 0.299248 2 6 0 0.398034 0.775253 -0.768759 3 6 0 0.397832 -0.774858 -0.769260 4 1 0 2.154070 -0.000750 1.383799 5 1 0 0.317332 1.194425 -1.777641 6 1 0 0.316995 -1.193357 -1.778410 7 1 0 3.360154 -0.000443 0.029932 8 8 0 1.694714 -1.148922 -0.279778 9 8 0 1.694999 1.148664 -0.278997 10 6 0 -0.669120 0.667571 1.480676 11 6 0 -0.669281 -0.668323 1.480257 12 6 0 -0.770813 -1.291058 0.104645 13 6 0 -2.079795 -0.776590 -0.563132 14 6 0 -2.079596 0.777463 -0.562659 15 6 0 -0.770496 1.291192 0.105455 16 1 0 -0.605474 1.289700 2.369193 17 1 0 -0.605785 -1.291025 2.368383 18 1 0 -0.750205 -2.383611 0.139753 19 1 0 -2.153302 -1.168742 -1.585891 20 1 0 -2.152977 1.170254 -1.585183 21 1 0 -0.749623 2.383718 0.141248 22 1 0 -2.943671 1.170079 -0.016380 23 1 0 -2.943958 -1.169315 -0.017068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315993 0.000000 3 C 2.315988 1.550111 0.000000 4 H 1.094468 2.884328 2.884315 0.000000 5 H 3.110673 1.095472 2.213907 3.846654 0.000000 6 H 3.110684 2.213907 1.095472 3.846650 2.387782 7 H 1.092791 3.164454 3.164455 1.813172 3.735478 8 O 1.421983 2.371272 1.435764 2.072871 3.103554 9 O 1.421984 1.435765 2.371273 2.072869 2.036172 10 C 3.265576 2.492062 2.877707 2.902833 3.444893 11 C 3.265560 2.877698 2.492068 2.902803 3.880352 12 C 3.337683 2.529561 1.547871 3.443265 3.302224 13 C 4.531903 2.930894 2.486188 4.724202 3.332590 14 C 4.531908 2.486188 2.930876 4.724219 2.719430 15 C 3.337706 1.547871 2.529561 3.443307 2.176874 16 H 3.794342 3.334431 3.888304 3.201773 4.249339 17 H 3.794316 3.888293 3.334439 3.201721 4.921293 18 H 3.874971 3.481706 2.175404 3.957334 4.197425 19 H 4.975962 3.310006 2.707456 5.360664 3.424231 20 H 4.975946 2.707440 3.309957 5.360668 2.477913 21 H 3.875012 2.175406 3.481707 3.957405 2.496988 22 H 5.383024 3.448036 3.938940 5.414638 3.706316 23 H 5.383003 3.938945 3.448035 5.414597 4.395781 6 7 8 9 10 6 H 0.000000 7 H 3.735500 0.000000 8 O 2.036169 2.046611 0.000000 9 O 3.103578 2.046613 2.297586 0.000000 10 C 3.880350 4.334277 3.462160 2.986128 0.000000 11 C 3.444896 4.334265 2.986162 3.462114 1.335894 12 C 2.176871 4.328529 2.499362 3.489937 2.395836 13 C 2.719411 5.526951 3.803399 4.246930 2.872761 14 C 3.332541 5.526951 4.246928 3.803397 2.485305 15 C 3.302206 4.328545 3.489960 2.499357 1.513412 16 H 4.921293 4.781508 4.272562 3.510695 1.086535 17 H 4.249348 4.781489 3.510733 4.272507 2.151310 18 H 2.496993 4.752537 2.770937 4.316404 3.333821 19 H 2.477910 5.862935 4.063687 4.678437 3.870229 20 H 3.424143 5.862913 4.678396 4.063682 3.442966 21 H 4.197407 4.752567 4.316433 2.770946 2.178465 22 H 4.395739 6.411746 5.192472 4.646148 2.768984 23 H 3.706307 6.411731 4.646150 5.192452 3.285159 11 12 13 14 15 11 C 0.000000 12 C 1.513412 0.000000 13 C 2.485299 1.556932 0.000000 14 C 2.872768 2.537122 1.554053 0.000000 15 C 2.395835 2.582251 2.537124 1.556932 0.000000 16 H 2.151310 3.437416 3.878364 3.321322 2.269746 17 H 1.086535 2.269746 3.321314 3.878373 3.437415 18 H 2.178465 1.093312 2.200994 3.500437 3.675020 19 H 3.442964 2.187270 1.097827 2.200034 3.289997 20 H 3.870225 3.289978 2.200034 1.097827 2.187267 21 H 3.333820 3.675020 3.500437 2.200993 1.093311 22 H 3.285194 3.285294 2.198804 1.095077 2.179955 23 H 2.768958 2.179952 1.095077 2.198803 3.285276 16 17 18 19 20 16 H 0.000000 17 H 2.580725 0.000000 18 H 4.299368 2.486241 0.000000 19 H 4.907382 4.248064 2.534253 0.000000 20 H 4.248073 4.907381 4.192032 2.338996 0.000000 21 H 2.486241 4.299367 4.767330 4.192052 2.534258 22 H 3.342519 4.148475 4.179041 2.925429 1.756798 23 H 4.148433 3.342490 2.512301 1.756799 2.925443 21 22 23 21 H 0.000000 22 H 2.512293 0.000000 23 H 4.179020 2.339394 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 -2.340905 0.000000 0.301155 2 6 0 -0.438864 -0.775048 -0.769062 3 6 0 -0.438865 0.775063 -0.769043 4 1 0 -2.192795 0.000004 1.385554 5 1 0 -0.359142 -1.193872 -1.778166 6 1 0 -0.359116 1.193910 -1.778135 7 1 0 -3.400266 -0.000007 0.032924 8 8 0 -1.735293 1.148793 -0.278107 9 8 0 -1.735278 -1.148793 -0.278095 10 6 0 0.630581 -0.667980 1.479315 11 6 0 0.630566 0.667914 1.479343 12 6 0 0.730608 1.291123 0.103837 13 6 0 2.038972 0.777050 -0.565454 14 6 0 2.038976 -0.777003 -0.565502 15 6 0 0.730629 -1.291128 0.103781 16 1 0 0.567927 -1.290415 2.367688 17 1 0 0.567900 1.290311 2.367743 18 1 0 0.709894 2.383662 0.139332 19 1 0 2.111380 1.169554 -1.588157 20 1 0 2.111360 -1.169443 -1.588232 21 1 0 0.709935 -2.383668 0.139230 22 1 0 2.903662 -1.169689 -0.020240 23 1 0 2.903642 1.169705 -0.020144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391588 1.1592968 1.0568934 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 674.1803545768 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\ENDO_Product_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 -0.002838 0.000000 Ang= 0.33 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) = -500.585297366 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.007183284 0.000004006 -0.008442231 2 6 0.005308208 0.002355419 0.001645422 3 6 0.005307516 -0.002357761 0.001643467 4 1 0.002029332 -0.000001148 0.002516551 5 1 -0.001166601 -0.000409189 -0.000774239 6 1 -0.001166300 0.000409984 -0.000773963 7 1 0.002185864 -0.000000964 0.002047562 8 8 -0.003026826 0.005488666 0.001029233 9 8 -0.003028016 -0.005488740 0.001025108 10 6 0.000021413 0.003866049 -0.001267042 11 6 0.000020728 -0.003865251 -0.001269380 12 6 -0.000156224 -0.000403439 0.000861345 13 6 -0.000741002 -0.001054791 -0.000602201 14 6 -0.000740780 0.001055470 -0.000601704 15 6 -0.000155864 0.000402714 0.000861587 16 1 0.000088211 -0.001080394 0.000858063 17 1 0.000088454 0.001079815 0.000858743 18 1 -0.000083005 -0.000378202 -0.000031237 19 1 0.000554922 0.000226124 0.000034723 20 1 0.000554715 -0.000226251 0.000034622 21 1 -0.000082768 0.000378267 -0.000031010 22 1 0.000685652 -0.000214950 0.000188286 23 1 0.000685655 0.000214568 0.000188295 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442231 RMS 0.002236268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986989 RMS 0.000910097 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2852D-01 Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01309 0.01619 Eigenvalues --- 0.01864 0.01959 0.02893 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05474 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08335 Eigenvalues --- 0.08371 0.08820 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20645 0.23439 0.24216 Eigenvalues --- 0.25524 0.25745 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32012 0.32905 0.32975 0.33014 Eigenvalues --- 0.33177 0.33195 0.33358 0.33380 0.33767 Eigenvalues --- 0.34311 0.34766 0.35896 0.36214 0.36247 Eigenvalues --- 0.38949 0.39005 0.51770 RFO step: Lambda=-4.97156968D-04 EMin= 3.65828522D-03 Quartic linear search produced a step of 0.17044. Iteration 1 RMS(Cart)= 0.00715335 RMS(Int)= 0.00008106 Iteration 2 RMS(Cart)= 0.00004997 RMS(Int)= 0.00006252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06824 0.00222 -0.00169 0.00878 0.00709 2.07533 R2 2.06508 0.00161 -0.00197 0.00682 0.00485 2.06993 R3 2.68716 -0.00399 -0.00589 -0.00924 -0.01509 2.67207 R4 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R5 2.92928 0.00012 -0.00275 0.00526 0.00251 2.93180 R6 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R7 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R8 2.92505 -0.00010 -0.00175 0.00098 -0.00074 2.92431 R9 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R10 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R11 2.92505 -0.00010 -0.00175 0.00098 -0.00074 2.92431 R12 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R13 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R14 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R15 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R16 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R17 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R18 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R19 2.93674 0.00115 0.00242 0.00265 0.00506 2.94180 R20 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R21 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R22 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R23 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R24 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R25 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 A1 1.95453 -0.00241 -0.01206 -0.01930 -0.03134 1.92319 A2 1.92408 0.00047 0.00151 0.00385 0.00528 1.92935 A3 1.92407 0.00047 0.00151 0.00385 0.00528 1.92935 A4 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A5 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A6 1.88109 0.00030 0.00447 -0.00040 0.00400 1.88509 A7 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A8 1.83414 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A9 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A10 1.85582 0.00076 0.00727 0.00710 0.01453 1.87035 A11 1.91451 -0.00038 -0.00695 0.00025 -0.00697 1.90754 A12 1.98515 0.00010 0.00606 -0.00546 0.00059 1.98574 A13 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A14 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A15 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A16 1.85582 0.00076 0.00727 0.00710 0.01453 1.87035 A17 1.91450 -0.00038 -0.00695 0.00026 -0.00697 1.90754 A18 1.98516 0.00010 0.00606 -0.00546 0.00059 1.98575 A19 1.88974 0.00056 -0.00183 0.00381 0.00204 1.89177 A20 1.88974 0.00056 -0.00183 0.00381 0.00204 1.89177 A21 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A22 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A23 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A24 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A25 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A26 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A27 1.90213 -0.00001 0.00011 -0.00130 -0.00118 1.90095 A28 1.85710 -0.00083 0.00120 -0.00779 -0.00662 1.85048 A29 1.91469 0.00034 -0.00215 0.00405 0.00189 1.91658 A30 1.88629 0.00027 0.00236 -0.00012 0.00223 1.88852 A31 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A32 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A33 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A34 1.91541 -0.00019 -0.00181 -0.00204 -0.00385 1.91156 A35 1.90825 -0.00025 0.00028 -0.00362 -0.00333 1.90492 A36 1.93639 -0.00003 0.00035 -0.00148 -0.00115 1.93524 A37 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A38 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A39 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A40 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A41 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A42 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A43 1.90825 -0.00025 0.00029 -0.00362 -0.00333 1.90492 A44 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A45 1.90212 -0.00001 0.00011 -0.00130 -0.00117 1.90095 A46 1.85710 -0.00083 0.00120 -0.00779 -0.00662 1.85048 A47 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A48 1.88630 0.00027 0.00236 -0.00012 0.00223 1.88853 A49 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A50 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 D1 1.69244 0.00108 0.00799 0.01027 0.01832 1.71076 D2 -2.44762 -0.00119 -0.00418 -0.00706 -0.01135 -2.45897 D3 -0.40829 0.00005 0.00268 0.00356 0.00623 -0.40206 D4 -1.69247 -0.00108 -0.00799 -0.01027 -0.01831 -1.71078 D5 2.44759 0.00119 0.00418 0.00706 0.01136 2.45895 D6 0.40827 -0.00005 -0.00268 -0.00356 -0.00622 0.40205 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 2.01163 0.00043 0.00632 0.00597 0.01225 2.02388 D9 -2.13314 0.00035 0.01340 -0.00080 0.01253 -2.12061 D10 -2.01169 -0.00043 -0.00632 -0.00596 -0.01223 -2.02392 D11 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D12 2.13839 -0.00008 0.00708 -0.00677 0.00029 2.13867 D13 2.13309 -0.00035 -0.01340 0.00082 -0.01251 2.12058 D14 -2.13844 0.00008 -0.00707 0.00678 -0.00027 -2.13871 D15 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D16 -0.24476 0.00013 0.00231 0.00216 0.00442 -0.24033 D17 -2.32951 0.00030 0.00474 0.00222 0.00710 -2.32241 D18 1.84480 0.00018 0.00509 0.00031 0.00541 1.85021 D19 0.94773 -0.00021 0.00161 -0.00428 -0.00269 0.94505 D20 -1.08238 -0.00007 -0.00182 0.00063 -0.00122 -1.08361 D21 3.10195 0.00000 0.00087 0.00090 0.00174 3.10369 D22 3.10967 -0.00044 -0.01058 -0.00479 -0.01525 3.09442 D23 1.07955 -0.00031 -0.01400 0.00012 -0.01378 1.06577 D24 -1.01931 -0.00024 -0.01131 0.00039 -0.01082 -1.03013 D25 -1.09787 0.00033 -0.00212 0.00087 -0.00127 -1.09914 D26 -3.12799 0.00046 -0.00555 0.00578 0.00020 -3.12779 D27 1.05634 0.00053 -0.00286 0.00604 0.00316 1.05950 D28 0.24481 -0.00013 -0.00231 -0.00218 -0.00444 0.24037 D29 2.32956 -0.00030 -0.00474 -0.00223 -0.00712 2.32244 D30 -1.84476 -0.00018 -0.00509 -0.00033 -0.00542 -1.85018 D31 -0.94770 0.00021 -0.00161 0.00427 0.00267 -0.94503 D32 1.08241 0.00007 0.00182 -0.00064 0.00121 1.08362 D33 -3.10192 0.00000 -0.00087 -0.00090 -0.00175 -3.10367 D34 -3.10963 0.00044 0.01057 0.00478 0.01523 -3.09440 D35 -1.07952 0.00031 0.01400 -0.00013 0.01377 -1.06575 D36 1.01934 0.00024 0.01131 -0.00040 0.01081 1.03015 D37 1.09790 -0.00033 0.00212 -0.00088 0.00126 1.09916 D38 3.12802 -0.00046 0.00554 -0.00579 -0.00021 3.12781 D39 -1.05631 -0.00053 0.00286 -0.00605 -0.00317 -1.05948 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.13941 -0.00003 0.00040 -0.00136 -0.00097 -3.14037 D42 3.13940 0.00003 -0.00040 0.00136 0.00097 3.14037 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99757 0.00044 -0.00142 0.00414 0.00273 -0.99484 D45 1.01379 -0.00040 0.00128 -0.00579 -0.00450 1.00929 D46 -3.12371 0.00003 0.00091 -0.00188 -0.00095 -3.12466 D47 2.14611 0.00042 -0.00104 0.00287 0.00183 2.14794 D48 -2.12572 -0.00042 0.00166 -0.00707 -0.00541 -2.13112 D49 0.01997 0.00000 0.00129 -0.00316 -0.00185 0.01812 D50 0.99757 -0.00044 0.00142 -0.00414 -0.00273 0.99484 D51 -1.01379 0.00040 -0.00128 0.00579 0.00450 -1.00929 D52 3.12371 -0.00003 -0.00092 0.00188 0.00095 3.12466 D53 -2.14612 -0.00042 0.00104 -0.00287 -0.00183 -2.14794 D54 2.12571 0.00042 -0.00166 0.00707 0.00541 2.13112 D55 -0.01997 0.00000 -0.00129 0.00316 0.00185 -0.01812 D56 -1.08014 0.00005 -0.00100 0.00019 -0.00085 -1.08099 D57 1.04686 0.00000 -0.00295 -0.00093 -0.00389 1.04297 D58 3.07914 0.00011 -0.00276 0.00182 -0.00096 3.07818 D59 0.96056 -0.00025 0.00087 -0.00540 -0.00452 0.95604 D60 3.08756 -0.00031 -0.00108 -0.00652 -0.00756 3.08000 D61 -1.16334 -0.00019 -0.00089 -0.00377 -0.00464 -1.16797 D62 3.11989 0.00004 0.00189 -0.00092 0.00094 3.12083 D63 -1.03630 -0.00001 -0.00006 -0.00204 -0.00210 -1.03839 D64 0.99599 0.00010 0.00013 0.00070 0.00083 0.99682 D65 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D66 2.11429 -0.00015 -0.00327 -0.00141 -0.00468 2.10961 D67 -2.10614 0.00020 -0.00057 0.00315 0.00259 -2.10355 D68 -2.11433 0.00015 0.00327 0.00143 0.00469 -2.10964 D69 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D70 2.06273 0.00035 0.00270 0.00457 0.00728 2.07001 D71 2.10609 -0.00020 0.00057 -0.00313 -0.00257 2.10352 D72 -2.06278 -0.00035 -0.00270 -0.00455 -0.00726 -2.07004 D73 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D74 1.08017 -0.00005 0.00100 -0.00020 0.00084 1.08101 D75 -0.96053 0.00025 -0.00087 0.00539 0.00451 -0.95602 D76 -3.11986 -0.00004 -0.00189 0.00091 -0.00095 -3.12081 D77 -1.04683 0.00000 0.00295 0.00092 0.00388 -1.04295 D78 -3.08753 0.00031 0.00108 0.00651 0.00755 -3.07998 D79 1.03632 0.00001 0.00005 0.00203 0.00209 1.03841 D80 -3.07911 -0.00011 0.00276 -0.00183 0.00095 -3.07816 D81 1.16337 0.00019 0.00089 0.00376 0.00462 1.16800 D82 -0.99596 -0.00010 -0.00013 -0.00072 -0.00084 -0.99680 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028802 0.001800 NO RMS Displacement 0.007167 0.001200 NO Predicted change in Energy=-3.526155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292765 -0.000393 0.289286 2 6 0 0.396504 0.775913 -0.765448 3 6 0 0.396303 -0.775526 -0.765944 4 1 0 2.167188 -0.000737 1.380301 5 1 0 0.302091 1.187849 -1.776700 6 1 0 0.301767 -1.186791 -1.777458 7 1 0 3.357301 -0.000441 0.031262 8 8 0 1.687077 -1.144134 -0.280269 9 8 0 1.687363 1.143879 -0.279509 10 6 0 -0.669614 0.668726 1.482055 11 6 0 -0.669779 -0.669484 1.481635 12 6 0 -0.770643 -1.294248 0.108043 13 6 0 -2.075256 -0.777928 -0.566496 14 6 0 -2.075057 0.778805 -0.566017 15 6 0 -0.770321 1.294378 0.108856 16 1 0 -0.604837 1.279808 2.378944 17 1 0 -0.605154 -1.281144 2.378140 18 1 0 -0.751144 -2.386709 0.141702 19 1 0 -2.138381 -1.168689 -1.589855 20 1 0 -2.138065 1.170213 -1.589136 21 1 0 -0.750551 2.386813 0.143201 22 1 0 -2.939081 1.172011 -0.023227 23 1 0 -2.939372 -1.171245 -0.023933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304544 0.000000 3 C 2.304541 1.551439 0.000000 4 H 1.098218 2.888381 2.888373 0.000000 5 H 3.105318 1.096009 2.210282 3.854605 0.000000 6 H 3.105325 2.210282 1.096009 3.854602 2.374640 7 H 1.095360 3.162877 3.162878 1.798965 3.743670 8 O 1.414000 2.363802 1.427533 2.072524 3.097683 9 O 1.414000 1.427534 2.363804 2.072522 2.040218 10 C 3.262837 2.489852 2.876724 2.916501 3.439939 11 C 3.262827 2.876719 2.489857 2.916483 3.874398 12 C 3.330372 2.531953 1.547479 3.452921 3.296031 13 C 4.518465 2.926363 2.479595 4.732058 3.313706 14 C 4.518468 2.479595 2.926352 4.732069 2.698870 15 C 3.330387 1.547479 2.531953 3.452948 2.171805 16 H 3.794954 3.338231 3.888058 3.212663 4.254451 17 H 3.794939 3.888052 3.338237 3.212632 4.917491 18 H 3.870616 3.484566 2.176321 3.967827 4.191306 19 H 4.952892 3.299510 2.694073 5.359465 3.397659 20 H 4.952882 2.694062 3.299479 5.359466 2.447417 21 H 3.870641 2.176321 3.484567 3.967872 2.496315 22 H 5.370699 3.440045 3.933105 5.423948 3.685121 23 H 5.370685 3.933107 3.440044 5.423920 4.375454 6 7 8 9 10 6 H 0.000000 7 H 3.743685 0.000000 8 O 2.040216 2.048104 0.000000 9 O 3.097700 2.048106 2.288013 0.000000 10 C 3.874396 4.332277 3.456334 2.980641 0.000000 11 C 3.439940 4.332270 2.980666 3.456303 1.338210 12 C 2.171802 4.326633 2.492731 3.483741 2.398204 13 C 2.698858 5.520369 3.790935 4.234737 2.874925 14 C 3.313676 5.520369 4.234737 3.790932 2.486360 15 C 3.296020 4.326642 3.483757 2.492727 1.512368 16 H 4.917490 4.780082 4.266120 3.512838 1.087210 17 H 4.254456 4.780071 3.512866 4.266084 2.146886 18 H 2.496318 4.752451 2.768931 4.311472 3.337496 19 H 2.447416 5.847678 4.043482 4.658465 3.869108 20 H 3.397603 5.847663 4.658438 4.043478 3.440937 21 H 4.191294 4.752469 4.311490 2.768934 2.179656 22 H 4.375427 6.404845 5.179956 4.633622 2.769413 23 H 3.685114 6.404835 4.633624 5.179941 3.287140 11 12 13 14 15 11 C 0.000000 12 C 1.512368 0.000000 13 C 2.486356 1.556793 0.000000 14 C 2.874930 2.540355 1.556733 0.000000 15 C 2.398204 2.588626 2.540356 1.556793 0.000000 16 H 2.146886 3.436604 3.882270 3.329466 2.276158 17 H 1.087210 2.276158 3.329461 3.882276 3.436604 18 H 2.179656 1.093153 2.200681 3.503440 3.681284 19 H 3.440937 2.183879 1.097243 2.201134 3.289971 20 H 3.869106 3.289959 2.201133 1.097243 2.183877 21 H 3.337495 3.681284 3.503440 2.200680 1.093153 22 H 3.287163 3.286608 2.200817 1.093513 2.176222 23 H 2.769395 2.176219 1.093513 2.200817 3.286596 16 17 18 19 20 16 H 0.000000 17 H 2.560952 0.000000 18 H 4.297674 2.499047 0.000000 19 H 4.908997 4.255398 2.531065 0.000000 20 H 4.255403 4.908996 4.191783 2.338902 0.000000 21 H 2.499047 4.297674 4.773522 4.191795 2.531067 22 H 3.351229 4.151114 4.180761 2.928194 1.758892 23 H 4.151088 3.351209 2.508611 1.758893 2.928204 21 22 23 21 H 0.000000 22 H 2.508606 0.000000 23 H 4.180747 2.343257 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 -2.334014 -0.000001 0.291937 2 6 0 -0.439021 -0.775714 -0.765510 3 6 0 -0.439022 0.775725 -0.765497 4 1 0 -2.207022 0.000002 1.382788 5 1 0 -0.345867 -1.187306 -1.777019 6 1 0 -0.345850 1.187334 -1.776997 7 1 0 -3.398883 -0.000005 0.035293 8 8 0 -1.729213 1.144006 -0.278027 9 8 0 -1.729202 -1.144006 -0.278020 10 6 0 0.629995 -0.669127 1.480644 11 6 0 0.629987 0.669083 1.480663 12 6 0 0.728989 1.294312 0.107147 13 6 0 2.032793 0.778382 -0.569253 14 6 0 2.032796 -0.778351 -0.569285 15 6 0 0.729002 -1.294314 0.107110 16 1 0 0.566460 -1.280511 2.377415 17 1 0 0.566445 1.280441 2.377452 18 1 0 0.709393 2.386759 0.141191 19 1 0 2.094541 1.169488 -1.592564 20 1 0 2.094528 -1.169414 -1.592613 21 1 0 0.709418 -2.386763 0.141122 22 1 0 2.897574 -1.171623 -0.027744 23 1 0 2.897561 1.171633 -0.027681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388853 1.1640837 1.0613255 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 675.1165894171 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\ENDO_Product_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000015 0.000001 Ang= 0.00 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) = -500.585671942 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 0.000160893 0.000000345 -0.000791419 2 6 0.001300739 0.001201763 0.000423637 3 6 0.001300386 -0.001202256 0.000422527 4 1 0.000115622 -0.000000341 0.000784372 5 1 0.000085898 0.000147743 -0.000558061 6 1 0.000085934 -0.000147333 -0.000558263 7 1 0.000715929 -0.000000006 -0.000115237 8 8 -0.001054261 0.000974040 -0.000151964 9 8 -0.001054342 -0.000973854 -0.000153099 10 6 -0.000137520 0.001017020 -0.000234768 11 6 -0.000137586 -0.001016875 -0.000235390 12 6 -0.000282526 0.000616223 0.000752177 13 6 0.000021271 0.000301022 -0.000039477 14 6 0.000021217 -0.000301013 -0.000039784 15 6 -0.000282647 -0.000616602 0.000751756 16 1 0.000024949 -0.000407809 -0.000169066 17 1 0.000025068 0.000407929 -0.000168833 18 1 0.000008064 -0.000467732 0.000033869 19 1 -0.000016935 0.000060375 -0.000162623 20 1 -0.000017073 -0.000060284 -0.000162692 21 1 0.000008269 0.000467662 0.000034151 22 1 -0.000445647 -0.000082792 0.000169132 23 1 -0.000445700 0.000082775 0.000169055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300739 RMS 0.000526099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801029 RMS 0.000250291 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.75D-04 DEPred=-3.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5592D-01 Trust test= 1.06D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01266 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08290 Eigenvalues --- 0.08389 0.08813 0.09081 0.09850 0.10130 Eigenvalues --- 0.11741 0.12148 0.12370 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20476 0.23425 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27634 0.28068 Eigenvalues --- 0.30093 0.32525 0.32905 0.33014 0.33075 Eigenvalues --- 0.33179 0.33195 0.33353 0.33380 0.33766 Eigenvalues --- 0.34047 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37858 0.39016 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13307229D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08134 -0.08134 Iteration 1 RMS(Cart)= 0.00557808 RMS(Int)= 0.00002288 Iteration 2 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07533 0.00077 0.00058 0.00219 0.00276 2.07809 R2 2.06993 0.00072 0.00039 0.00206 0.00245 2.07238 R3 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R4 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R5 2.93180 0.00064 0.00020 0.00274 0.00294 2.93474 R6 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R7 2.69765 -0.00075 -0.00127 -0.00196 -0.00322 2.69443 R8 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R9 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R10 2.69765 -0.00075 -0.00127 -0.00196 -0.00322 2.69442 R11 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R12 2.52885 0.00034 0.00036 0.00043 0.00078 2.52963 R13 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R14 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R15 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R16 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R17 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R18 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R19 2.94180 -0.00027 0.00041 -0.00136 -0.00095 2.94085 R20 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R21 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R22 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R23 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R24 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R25 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 A1 1.92319 -0.00014 -0.00255 -0.00143 -0.00398 1.91921 A2 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A3 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A4 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A5 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A6 1.88509 -0.00059 0.00033 -0.00108 -0.00079 1.88430 A7 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A8 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A9 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A10 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87064 A11 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90727 A12 1.98574 0.00042 0.00005 0.00308 0.00314 1.98888 A13 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A14 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A15 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A16 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87063 A17 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90726 A18 1.98575 0.00042 0.00005 0.00308 0.00313 1.98889 A19 1.89177 0.00060 0.00017 0.00421 0.00435 1.89612 A20 1.89177 0.00060 0.00017 0.00421 0.00435 1.89612 A21 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A22 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A23 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A24 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A25 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A26 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A27 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A28 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A29 1.91658 -0.00009 0.00015 -0.00037 -0.00021 1.91636 A30 1.88852 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A31 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A32 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A33 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A34 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91177 A35 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A36 1.93524 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A37 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A38 1.86419 0.00004 0.00047 0.00044 0.00092 1.86510 A39 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A40 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A41 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A42 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91176 A43 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A44 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A45 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A46 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A47 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A48 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A49 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A50 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 D1 1.71076 0.00009 0.00149 0.01208 0.01357 1.72433 D2 -2.45897 0.00015 -0.00092 0.01113 0.01020 -2.44876 D3 -0.40206 0.00027 0.00051 0.01253 0.01303 -0.38903 D4 -1.71078 -0.00009 -0.00149 -0.01207 -0.01356 -1.72434 D5 2.45895 -0.00015 0.00092 -0.01112 -0.01020 2.44875 D6 0.40205 -0.00027 -0.00051 -0.01252 -0.01303 0.38902 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.02388 -0.00022 0.00100 -0.00187 -0.00088 2.02300 D9 -2.12061 0.00005 0.00102 0.00081 0.00183 -2.11878 D10 -2.02392 0.00022 -0.00099 0.00189 0.00089 -2.02302 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.13867 0.00027 0.00002 0.00269 0.00272 2.14139 D13 2.12058 -0.00005 -0.00102 -0.00080 -0.00182 2.11876 D14 -2.13871 -0.00027 -0.00002 -0.00268 -0.00270 -2.14141 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -0.24033 0.00007 0.00036 0.00708 0.00745 -0.23288 D17 -2.32241 0.00016 0.00058 0.00876 0.00935 -2.31305 D18 1.85021 -0.00005 0.00044 0.00709 0.00754 1.85775 D19 0.94505 -0.00005 -0.00022 0.00031 0.00009 0.94514 D20 -1.08361 0.00004 -0.00010 0.00007 -0.00003 -1.08364 D21 3.10369 -0.00004 0.00014 -0.00016 -0.00002 3.10367 D22 3.09442 -0.00006 -0.00124 -0.00108 -0.00231 3.09211 D23 1.06577 0.00002 -0.00112 -0.00132 -0.00244 1.06333 D24 -1.03013 -0.00005 -0.00088 -0.00154 -0.00242 -1.03255 D25 -1.09914 0.00010 -0.00010 0.00001 -0.00009 -1.09922 D26 -3.12779 0.00019 0.00002 -0.00023 -0.00021 -3.12800 D27 1.05950 0.00012 0.00026 -0.00046 -0.00019 1.05931 D28 0.24037 -0.00007 -0.00036 -0.00709 -0.00746 0.23291 D29 2.32244 -0.00016 -0.00058 -0.00877 -0.00936 2.31308 D30 -1.85018 0.00005 -0.00044 -0.00710 -0.00755 -1.85773 D31 -0.94503 0.00005 0.00022 -0.00032 -0.00010 -0.94513 D32 1.08362 -0.00004 0.00010 -0.00007 0.00003 1.08365 D33 -3.10367 0.00004 -0.00014 0.00015 0.00001 -3.10366 D34 -3.09440 0.00006 0.00124 0.00107 0.00231 -3.09209 D35 -1.06575 -0.00002 0.00112 0.00131 0.00243 -1.06332 D36 1.03015 0.00005 0.00088 0.00154 0.00241 1.03256 D37 1.09916 -0.00010 0.00010 -0.00002 0.00008 1.09924 D38 3.12781 -0.00019 -0.00002 0.00023 0.00020 3.12801 D39 -1.05948 -0.00012 -0.00026 0.00045 0.00019 -1.05929 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14037 0.00001 -0.00008 -0.00123 -0.00130 3.14151 D42 3.14037 -0.00001 0.00008 0.00123 0.00130 -3.14151 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99484 -0.00008 0.00022 -0.00094 -0.00071 -0.99555 D45 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00931 D46 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D47 2.14794 -0.00007 0.00015 -0.00212 -0.00197 2.14596 D48 -2.13112 0.00001 -0.00044 -0.00080 -0.00124 -2.13236 D49 0.01812 -0.00002 -0.00015 -0.00167 -0.00182 0.01629 D50 0.99484 0.00008 -0.00022 0.00094 0.00071 0.99555 D51 -1.00929 0.00000 0.00037 -0.00038 -0.00002 -1.00931 D52 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D53 -2.14794 0.00007 -0.00015 0.00212 0.00198 -2.14597 D54 2.13112 -0.00001 0.00044 0.00080 0.00124 2.13236 D55 -0.01812 0.00002 0.00015 0.00167 0.00182 -0.01629 D56 -1.08099 -0.00010 -0.00007 -0.00055 -0.00062 -1.08162 D57 1.04297 -0.00010 -0.00032 -0.00144 -0.00176 1.04121 D58 3.07818 0.00004 -0.00008 0.00057 0.00049 3.07867 D59 0.95604 -0.00002 -0.00037 0.00026 -0.00011 0.95593 D60 3.08000 -0.00002 -0.00062 -0.00062 -0.00124 3.07876 D61 -1.16797 0.00012 -0.00038 0.00138 0.00101 -1.16697 D62 3.12083 -0.00008 0.00008 -0.00070 -0.00062 3.12021 D63 -1.03839 -0.00008 -0.00017 -0.00158 -0.00175 -1.04015 D64 0.99682 0.00006 0.00007 0.00043 0.00049 0.99731 D65 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D66 2.10961 0.00002 -0.00038 0.00001 -0.00038 2.10923 D67 -2.10355 -0.00009 0.00021 -0.00130 -0.00109 -2.10464 D68 -2.10964 -0.00002 0.00038 0.00001 0.00039 -2.10925 D69 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D70 2.07001 -0.00011 0.00059 -0.00130 -0.00071 2.06930 D71 2.10352 0.00009 -0.00021 0.00131 0.00110 2.10462 D72 -2.07004 0.00011 -0.00059 0.00131 0.00072 -2.06932 D73 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D74 1.08101 0.00010 0.00007 0.00055 0.00062 1.08163 D75 -0.95602 0.00002 0.00037 -0.00027 0.00010 -0.95592 D76 -3.12081 0.00008 -0.00008 0.00069 0.00061 -3.12020 D77 -1.04295 0.00010 0.00032 0.00143 0.00175 -1.04120 D78 -3.07998 0.00002 0.00061 0.00061 0.00123 -3.07875 D79 1.03841 0.00008 0.00017 0.00157 0.00174 1.04016 D80 -3.07816 -0.00004 0.00008 -0.00058 -0.00050 -3.07866 D81 1.16800 -0.00012 0.00038 -0.00139 -0.00102 1.16698 D82 -0.99680 -0.00006 -0.00007 -0.00043 -0.00050 -0.99730 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.044132 0.001800 NO RMS Displacement 0.005578 0.001200 NO Predicted change in Energy=-2.962218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300711 -0.000389 0.284389 2 6 0 0.397997 0.776688 -0.761514 3 6 0 0.397797 -0.776307 -0.762008 4 1 0 2.190541 -0.000731 1.378537 5 1 0 0.304265 1.187576 -1.774196 6 1 0 0.303948 -1.186528 -1.774949 7 1 0 3.363799 -0.000437 0.015134 8 8 0 1.687402 -1.143142 -0.276891 9 8 0 1.687689 1.142884 -0.276146 10 6 0 -0.675542 0.668932 1.483342 11 6 0 -0.675709 -0.669691 1.482921 12 6 0 -0.773030 -1.294352 0.110095 13 6 0 -2.076771 -0.777675 -0.567839 14 6 0 -2.076572 0.778556 -0.567356 15 6 0 -0.772705 1.294480 0.110908 16 1 0 -0.611765 1.277197 2.381695 17 1 0 -0.612085 -1.278536 2.380893 18 1 0 -0.754148 -2.387437 0.144248 19 1 0 -2.137156 -1.167409 -1.591891 20 1 0 -2.136848 1.168941 -1.591166 21 1 0 -0.753548 2.387538 0.145748 22 1 0 -2.943438 1.170048 -0.026902 23 1 0 -2.943731 -1.169280 -0.027620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306097 0.000000 3 C 2.306095 1.552995 0.000000 4 H 1.099680 2.897829 2.897823 0.000000 5 H 3.104002 1.096877 2.211360 3.861326 0.000000 6 H 3.104007 2.211360 1.096877 3.861324 2.374104 7 H 1.096656 3.162765 3.162766 1.798722 3.738158 8 O 1.413176 2.362874 1.425828 2.073329 3.096327 9 O 1.413176 1.425829 2.362875 2.073328 2.039611 10 C 3.277736 2.490677 2.877910 2.945142 3.441012 11 C 3.277730 2.877906 2.490680 2.945130 3.875383 12 C 3.339551 2.533814 1.549120 3.473494 3.297133 13 C 4.526898 2.928827 2.482175 4.754154 3.314640 14 C 4.526901 2.482175 2.928821 4.754161 2.700397 15 C 3.339561 1.549120 2.533815 3.473511 2.173686 16 H 3.809650 3.339145 3.888311 3.239189 4.256592 17 H 3.809640 3.888307 3.339149 3.239169 4.917943 18 H 3.879406 3.487051 2.178076 3.986355 4.193015 19 H 4.957521 3.300914 2.695859 5.377131 3.397016 20 H 4.957516 2.695853 3.300897 5.377134 2.448035 21 H 3.879422 2.178076 3.487052 3.986384 2.499011 22 H 5.382185 3.443773 3.936055 5.450112 3.687942 23 H 5.382176 3.936056 3.443772 5.450095 4.376617 6 7 8 9 10 6 H 0.000000 7 H 3.738167 0.000000 8 O 2.039609 2.049722 0.000000 9 O 3.096338 2.049724 2.286026 0.000000 10 C 3.875382 4.349708 3.459123 2.984173 0.000000 11 C 3.441012 4.349704 2.984189 3.459103 1.338622 12 C 2.173684 4.335504 2.495266 3.484888 2.397873 13 C 2.700388 5.526641 3.793048 4.236129 2.874623 14 C 3.314621 5.526641 4.236130 3.793047 2.486014 15 C 3.297126 4.335510 3.484898 2.495262 1.511398 16 H 4.917943 4.799799 4.267586 3.517051 1.086781 17 H 4.256595 4.799792 3.517070 4.267562 2.145287 18 H 2.499013 4.761504 2.772506 4.313057 3.337774 19 H 2.448033 5.848492 4.044386 4.658119 3.868529 20 H 3.396983 5.848483 4.658104 4.044384 3.440643 21 H 4.193008 4.761515 4.313068 2.772507 2.179185 22 H 4.376601 6.415063 5.182472 4.637909 2.770434 23 H 3.687937 6.415057 4.637910 5.182463 3.287356 11 12 13 14 15 11 C 0.000000 12 C 1.511398 0.000000 13 C 2.486012 1.557655 0.000000 14 C 2.874626 2.540691 1.556232 0.000000 15 C 2.397872 2.588832 2.540691 1.557655 0.000000 16 H 2.145287 3.434973 3.881816 3.330346 2.276549 17 H 1.086781 2.276549 3.330343 3.881819 3.434973 18 H 2.179186 1.093781 2.201756 3.504097 3.682114 19 H 3.440643 2.184882 1.097370 2.200028 3.289703 20 H 3.868528 3.289697 2.200028 1.097370 2.184881 21 H 3.337774 3.682114 3.504097 2.201756 1.093781 22 H 3.287369 3.286747 2.199398 1.093989 2.178659 23 H 2.770424 2.178658 1.093989 2.199397 3.286740 16 17 18 19 20 16 H 0.000000 17 H 2.555733 0.000000 18 H 4.296043 2.500484 0.000000 19 H 4.908391 4.256901 2.532856 0.000000 20 H 4.256903 4.908391 4.191819 2.336350 0.000000 21 H 2.500484 4.296042 4.774974 4.191826 2.532857 22 H 3.354030 4.150692 4.180667 2.926258 1.759975 23 H 4.150677 3.354019 2.511517 1.759975 2.926264 21 22 23 21 H 0.000000 22 H 2.511515 0.000000 23 H 4.180659 2.339328 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 -2.342224 -0.000001 0.287845 2 6 0 -0.441572 -0.776494 -0.762233 3 6 0 -0.441573 0.776502 -0.762223 4 1 0 -2.229798 0.000000 1.381763 5 1 0 -0.349876 -1.187042 -1.775239 6 1 0 -0.349866 1.187063 -1.775223 7 1 0 -3.405865 -0.000004 0.020783 8 8 0 -1.730221 1.143013 -0.274329 9 8 0 -1.730213 -1.143013 -0.274324 10 6 0 0.636581 -0.669326 1.480438 11 6 0 0.636575 0.669296 1.480452 12 6 0 0.730985 1.294415 0.107631 13 6 0 2.033390 0.778126 -0.573159 14 6 0 2.033392 -0.778106 -0.573180 15 6 0 0.730993 -1.294417 0.107605 16 1 0 0.574736 -1.277891 2.378724 17 1 0 0.574725 1.277843 2.378750 18 1 0 0.712032 2.387486 0.142176 19 1 0 2.091613 1.168199 -1.597207 20 1 0 2.091606 -1.168151 -1.597239 21 1 0 0.712049 -2.387488 0.142129 22 1 0 2.901421 -1.169660 -0.034642 23 1 0 2.901413 1.169668 -0.034602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401451 1.1612322 1.0588951 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 674.8144105701 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\ENDO_Product_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000639 0.000000 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) = -500.585701447 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000248087 -0.000000042 0.000248288 2 6 0.000250387 0.000268041 -0.000231383 3 6 0.000250255 -0.000267880 -0.000231751 4 1 -0.000110383 -0.000000049 0.000057775 5 1 0.000013553 0.000033090 -0.000067035 6 1 0.000013583 -0.000032968 -0.000067129 7 1 -0.000051207 0.000000146 -0.000258385 8 8 -0.000524776 -0.000180285 0.000150398 9 8 -0.000524579 0.000180187 0.000150174 10 6 0.000123165 0.000150969 -0.000075234 11 6 0.000123209 -0.000150995 -0.000075348 12 6 -0.000093873 -0.000005586 0.000335968 13 6 0.000245966 0.000130546 -0.000055494 14 6 0.000245944 -0.000130590 -0.000055710 15 6 -0.000093843 0.000005372 0.000335952 16 1 -0.000001683 -0.000024866 -0.000073448 17 1 -0.000001663 0.000024923 -0.000073446 18 1 -0.000004976 -0.000091430 -0.000028746 19 1 -0.000034764 -0.000047408 -0.000022140 20 1 -0.000034822 0.000047403 -0.000022105 21 1 -0.000004913 0.000091442 -0.000028709 22 1 -0.000016299 0.000070470 0.000043820 23 1 -0.000016368 -0.000070490 0.000043689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524776 RMS 0.000161566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384913 RMS 0.000086422 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.95D-05 DEPred=-2.96D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.4853D-01 1.2183D-01 Trust test= 9.96D-01 RLast= 4.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03032 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05003 0.05535 0.06534 0.06854 Eigenvalues --- 0.07466 0.07565 0.07737 0.07817 0.08202 Eigenvalues --- 0.08376 0.08838 0.09660 0.10132 0.10208 Eigenvalues --- 0.11743 0.12147 0.12391 0.15065 0.16000 Eigenvalues --- 0.16865 0.18519 0.21661 0.23567 0.24233 Eigenvalues --- 0.25343 0.25536 0.27276 0.28069 0.28765 Eigenvalues --- 0.29801 0.32440 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33195 0.33343 0.33380 0.33702 Eigenvalues --- 0.33877 0.34851 0.35907 0.36214 0.36233 Eigenvalues --- 0.37161 0.39042 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87092529D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98733 0.03257 -0.01990 Iteration 1 RMS(Cart)= 0.00121791 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07809 0.00007 0.00011 0.00041 0.00052 2.07861 R2 2.07238 0.00001 0.00007 0.00025 0.00032 2.07270 R3 2.67052 0.00021 -0.00028 0.00042 0.00014 2.67065 R4 2.67052 0.00020 -0.00028 0.00042 0.00014 2.67065 R5 2.93474 0.00025 0.00001 0.00176 0.00177 2.93650 R6 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R7 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R8 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R9 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R10 2.69442 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R11 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R12 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R13 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R14 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R15 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R16 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R17 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R18 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R19 2.94085 0.00008 0.00011 -0.00031 -0.00020 2.94065 R20 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R21 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R22 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R23 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07384 R24 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R25 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 A1 1.91921 0.00018 -0.00057 0.00139 0.00081 1.92002 A2 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A3 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A4 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A5 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A6 1.88430 0.00009 0.00009 0.00050 0.00059 1.88489 A7 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A8 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A9 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A10 1.87064 0.00007 0.00029 0.00065 0.00094 1.87158 A11 1.90727 0.00009 -0.00014 0.00089 0.00076 1.90802 A12 1.98888 -0.00023 -0.00003 -0.00200 -0.00203 1.98685 A13 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A14 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A15 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A16 1.87063 0.00007 0.00029 0.00065 0.00094 1.87157 A17 1.90726 0.00009 -0.00014 0.00090 0.00076 1.90802 A18 1.98889 -0.00023 -0.00003 -0.00201 -0.00203 1.98685 A19 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 A20 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89701 A21 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A22 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A23 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A24 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A25 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A26 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A27 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A28 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A29 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A30 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A31 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A32 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A33 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A34 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A35 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A36 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A37 1.93682 0.00000 0.00005 -0.00008 -0.00004 1.93678 A38 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A39 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A40 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A41 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A42 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91190 A43 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A44 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A45 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A46 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A47 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A48 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A49 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A50 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 D1 1.72433 0.00001 0.00019 0.00538 0.00558 1.72990 D2 -2.44876 0.00015 -0.00036 0.00648 0.00612 -2.44264 D3 -0.38903 0.00005 -0.00004 0.00534 0.00530 -0.38373 D4 -1.72434 -0.00001 -0.00019 -0.00538 -0.00557 -1.72991 D5 2.44875 -0.00015 0.00036 -0.00648 -0.00612 2.44263 D6 0.38902 -0.00005 0.00004 -0.00533 -0.00529 0.38373 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 2.02300 0.00012 0.00025 0.00110 0.00136 2.02436 D9 -2.11878 -0.00010 0.00023 -0.00137 -0.00115 -2.11993 D10 -2.02302 -0.00012 -0.00025 -0.00110 -0.00135 -2.02437 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 2.14139 -0.00023 -0.00003 -0.00247 -0.00250 2.13889 D13 2.11876 0.00010 -0.00023 0.00138 0.00116 2.11992 D14 -2.14141 0.00023 0.00003 0.00248 0.00251 -2.13890 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D16 -0.23288 0.00004 -0.00001 0.00316 0.00316 -0.22973 D17 -2.31305 -0.00001 0.00002 0.00213 0.00216 -2.31090 D18 1.85775 -0.00004 0.00001 0.00181 0.00182 1.85957 D19 0.94514 0.00001 -0.00005 0.00045 0.00039 0.94553 D20 -1.08364 0.00001 -0.00002 0.00009 0.00006 -1.08358 D21 3.10367 0.00000 0.00003 0.00021 0.00024 3.10391 D22 3.09211 0.00004 -0.00027 0.00163 0.00136 3.09346 D23 1.06333 0.00004 -0.00024 0.00127 0.00103 1.06436 D24 -1.03255 0.00003 -0.00018 0.00139 0.00121 -1.03134 D25 -1.09922 0.00005 -0.00002 0.00178 0.00176 -1.09746 D26 -3.12800 0.00005 0.00001 0.00142 0.00143 -3.12657 D27 1.05931 0.00004 0.00007 0.00154 0.00161 1.06091 D28 0.23291 -0.00004 0.00001 -0.00317 -0.00316 0.22974 D29 2.31308 0.00001 -0.00002 -0.00214 -0.00217 2.31091 D30 -1.85773 0.00004 -0.00001 -0.00181 -0.00183 -1.85955 D31 -0.94513 -0.00001 0.00005 -0.00045 -0.00040 -0.94552 D32 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08358 D33 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D34 -3.09209 -0.00004 0.00027 -0.00164 -0.00136 -3.09346 D35 -1.06332 -0.00004 0.00024 -0.00128 -0.00103 -1.06435 D36 1.03256 -0.00003 0.00018 -0.00139 -0.00121 1.03135 D37 1.09924 -0.00005 0.00002 -0.00179 -0.00176 1.09747 D38 3.12801 -0.00005 -0.00001 -0.00143 -0.00143 3.12658 D39 -1.05929 -0.00004 -0.00007 -0.00154 -0.00161 -1.06091 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14151 0.00003 0.00000 0.00001 0.00001 3.14152 D42 -3.14151 -0.00003 0.00000 -0.00001 -0.00001 -3.14152 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99555 -0.00003 0.00006 -0.00076 -0.00069 -0.99624 D45 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D46 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D47 2.14596 0.00001 0.00006 -0.00074 -0.00068 2.14528 D48 -2.13236 -0.00006 -0.00009 -0.00091 -0.00100 -2.13337 D49 0.01629 0.00002 -0.00001 -0.00025 -0.00027 0.01603 D50 0.99555 0.00003 -0.00006 0.00076 0.00069 0.99624 D51 -1.00931 0.00010 0.00009 0.00092 0.00101 -1.00829 D52 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D53 -2.14597 -0.00001 -0.00006 0.00075 0.00068 -2.14528 D54 2.13236 0.00006 0.00009 0.00091 0.00100 2.13336 D55 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D56 -1.08162 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D57 1.04121 0.00004 -0.00006 0.00034 0.00028 1.04149 D58 3.07867 0.00000 -0.00003 -0.00003 -0.00006 3.07861 D59 0.95593 -0.00009 -0.00009 -0.00084 -0.00093 0.95500 D60 3.07876 -0.00003 -0.00013 -0.00030 -0.00044 3.07832 D61 -1.16697 -0.00008 -0.00011 -0.00068 -0.00078 -1.16775 D62 3.12021 -0.00002 0.00003 -0.00003 0.00000 3.12021 D63 -1.04015 0.00004 -0.00002 0.00051 0.00049 -1.03966 D64 0.99731 0.00000 0.00001 0.00014 0.00015 0.99746 D65 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10923 0.00004 -0.00009 0.00055 0.00046 2.10969 D67 -2.10464 0.00005 0.00007 0.00031 0.00038 -2.10426 D68 -2.10925 -0.00004 0.00009 -0.00054 -0.00045 -2.10970 D69 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D70 2.06930 0.00001 0.00015 -0.00023 -0.00008 2.06923 D71 2.10462 -0.00005 -0.00007 -0.00031 -0.00037 2.10425 D72 -2.06932 -0.00001 -0.00015 0.00024 0.00008 -2.06924 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 1.08163 0.00002 0.00001 0.00020 0.00021 1.08183 D75 -0.95592 0.00009 0.00009 0.00084 0.00093 -0.95499 D76 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12020 D77 -1.04120 -0.00004 0.00006 -0.00034 -0.00029 -1.04149 D78 -3.07875 0.00003 0.00013 0.00030 0.00043 -3.07832 D79 1.04016 -0.00004 0.00002 -0.00051 -0.00050 1.03966 D80 -3.07866 0.00000 0.00003 0.00003 0.00005 -3.07861 D81 1.16698 0.00008 0.00010 0.00067 0.00078 1.16775 D82 -0.99730 0.00000 -0.00001 -0.00014 -0.00015 -0.99745 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005579 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-4.798636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299876 -0.000388 0.285448 2 6 0 0.397775 0.777155 -0.761646 3 6 0 0.397575 -0.776776 -0.762138 4 1 0 2.192878 -0.000726 1.380187 5 1 0 0.305273 1.188591 -1.774422 6 1 0 0.304961 -1.187547 -1.775174 7 1 0 3.362113 -0.000435 0.012182 8 8 0 1.685259 -1.143446 -0.273959 9 8 0 1.685548 1.143186 -0.273223 10 6 0 -0.674640 0.669004 1.482695 11 6 0 -0.674809 -0.669764 1.482274 12 6 0 -0.773454 -1.294602 0.109999 13 6 0 -2.076745 -0.777622 -0.568211 14 6 0 -2.076546 0.778505 -0.567725 15 6 0 -0.773127 1.294729 0.110813 16 1 0 -0.609974 1.276789 2.381149 17 1 0 -0.610296 -1.278130 2.380346 18 1 0 -0.754825 -2.387866 0.144037 19 1 0 -2.137277 -1.167591 -1.592230 20 1 0 -2.136974 1.169129 -1.591501 21 1 0 -0.754221 2.387966 0.145538 22 1 0 -2.943486 1.170000 -0.027141 23 1 0 -2.943781 -1.169233 -0.027866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306288 0.000000 3 C 2.306287 1.553931 0.000000 4 H 1.099956 2.900852 2.900848 0.000000 5 H 3.104058 1.097065 2.212669 3.863818 0.000000 6 H 3.104061 2.212670 1.097065 3.863816 2.376138 7 H 1.096824 3.160816 3.160816 1.799597 3.734971 8 O 1.413249 2.363083 1.425095 2.073568 3.097442 9 O 1.413249 1.425095 2.363084 2.073568 2.039809 10 C 3.275551 2.489746 2.877360 2.946474 3.440787 11 C 3.275547 2.877358 2.489748 2.946466 3.875579 12 C 3.339331 2.534505 1.549218 3.476581 3.298627 13 C 4.526327 2.928822 2.481909 4.757048 3.315863 14 C 4.526329 2.481909 2.928818 4.757052 2.701361 15 C 3.339336 1.549218 2.534506 3.476593 2.174471 16 H 3.806621 3.338015 3.887484 3.238818 4.256081 17 H 3.806615 3.887481 3.338018 3.238805 4.917832 18 H 3.879593 3.487994 2.178254 3.989418 4.194679 19 H 4.957456 3.301272 2.695787 5.380250 3.398652 20 H 4.957453 2.695784 3.301262 5.380252 2.449165 21 H 3.879602 2.178254 3.487994 3.989436 2.499455 22 H 5.381483 3.443523 3.936096 5.452834 3.688872 23 H 5.381478 3.936096 3.443522 5.452824 4.377916 6 7 8 9 10 6 H 0.000000 7 H 3.734977 0.000000 8 O 2.039807 2.049436 0.000000 9 O 3.097449 2.049437 2.286632 0.000000 10 C 3.875579 4.348096 3.455421 2.979696 0.000000 11 C 3.440787 4.348093 2.979707 3.455408 1.338769 12 C 2.174469 4.334438 2.493099 3.483728 2.397875 13 C 2.701355 5.524677 3.791185 4.234545 2.874864 14 C 3.315852 5.524677 4.234546 3.791184 2.486273 15 C 3.298623 4.334442 3.483735 2.493097 1.511056 16 H 4.917832 4.797997 4.263241 3.511831 1.086648 17 H 4.256083 4.797993 3.511844 4.263226 2.145052 18 H 2.499456 4.760923 2.770796 4.312522 3.338096 19 H 2.449162 5.846340 4.043539 4.657624 3.868792 20 H 3.398632 5.846335 4.657616 4.043539 3.440818 21 H 4.194675 4.760929 4.312530 2.770796 2.179255 22 H 4.377905 6.413427 5.180563 4.635648 2.770967 23 H 3.688868 6.413423 4.635649 5.180557 3.287843 11 12 13 14 15 11 C 0.000000 12 C 1.511056 0.000000 13 C 2.486272 1.557499 0.000000 14 C 2.874865 2.540695 1.556127 0.000000 15 C 2.397875 2.589331 2.540695 1.557499 0.000000 16 H 2.145052 3.434661 3.882106 3.330913 2.276261 17 H 1.086648 2.276261 3.330911 3.882108 3.434661 18 H 2.179255 1.093952 2.201739 3.504206 3.682790 19 H 3.440817 2.184887 1.097431 2.200134 3.290028 20 H 3.868792 3.290024 2.200134 1.097431 2.184886 21 H 3.338096 3.682790 3.504206 2.201739 1.093952 22 H 3.287850 3.286656 2.199370 1.094113 2.178313 23 H 2.770962 2.178312 1.094113 2.199370 3.286652 16 17 18 19 20 16 H 0.000000 17 H 2.554919 0.000000 18 H 4.295968 2.500695 0.000000 19 H 4.908705 4.257376 2.532760 0.000000 20 H 4.257378 4.908705 4.192212 2.336720 0.000000 21 H 2.500695 4.295968 4.775832 4.192216 2.532761 22 H 3.355077 4.151278 4.180664 2.926399 1.760025 23 H 4.151269 3.355070 2.511205 1.760025 2.926402 21 22 23 21 H 0.000000 22 H 2.511203 0.000000 23 H 4.180659 2.339233 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 -2.342095 -0.000001 0.285840 2 6 0 -0.440870 -0.776963 -0.763274 3 6 0 -0.440871 0.776968 -0.763268 4 1 0 -2.234078 0.000000 1.380479 5 1 0 -0.349259 -1.188062 -1.776268 6 1 0 -0.349252 1.188076 -1.776258 7 1 0 -3.404586 -0.000002 0.013563 8 8 0 -1.728146 1.143316 -0.273773 9 8 0 -1.728141 -1.143316 -0.273770 10 6 0 0.633620 -0.669394 1.480102 11 6 0 0.633617 0.669375 1.480111 12 6 0 0.730904 1.294665 0.107945 13 6 0 2.033629 0.778070 -0.571644 14 6 0 2.033631 -0.778057 -0.571658 15 6 0 0.730910 -1.294666 0.107928 16 1 0 0.569868 -1.277475 2.378420 17 1 0 0.569862 1.277444 2.378437 18 1 0 0.712166 2.387915 0.142351 19 1 0 2.093158 1.168375 -1.595594 20 1 0 2.093155 -1.168345 -1.595615 21 1 0 0.712176 -2.387917 0.142320 22 1 0 2.901123 -1.169614 -0.032006 23 1 0 2.901118 1.169619 -0.031981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401121 1.1622253 1.0594496 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 674.9046922294 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\ENDO_Product_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000420 0.000000 Ang= 0.05 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) = -500.585707391 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000414870 -0.000000060 0.000188029 2 6 -0.000022524 -0.000050821 -0.000161115 3 6 -0.000022549 0.000050981 -0.000161196 4 1 -0.000072054 0.000000019 -0.000135882 5 1 0.000003108 -0.000041986 0.000021296 6 1 0.000003143 0.000042027 0.000021278 7 1 -0.000081935 0.000000069 -0.000076726 8 8 -0.000124304 -0.000127220 0.000139173 9 8 -0.000124164 0.000127067 0.000139027 10 6 0.000020816 -0.000093307 0.000004520 11 6 0.000020893 0.000093272 0.000004551 12 6 -0.000075502 -0.000024438 -0.000001512 13 6 0.000055631 0.000033832 0.000040759 14 6 0.000055612 -0.000033892 0.000040655 15 6 -0.000075465 0.000024422 -0.000001513 16 1 0.000011998 0.000043674 -0.000011581 17 1 0.000011993 -0.000043655 -0.000011619 18 1 0.000004423 0.000021796 -0.000016602 19 1 -0.000009740 -0.000025024 0.000013895 20 1 -0.000009764 0.000025003 0.000013925 21 1 0.000004426 -0.000021775 -0.000016621 22 1 0.000005559 0.000021839 -0.000016340 23 1 0.000005528 -0.000021823 -0.000016401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414870 RMS 0.000081669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131495 RMS 0.000031786 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.94D-06 DEPred=-4.80D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3007D-02 Trust test= 1.24D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05470 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07893 0.08384 Eigenvalues --- 0.08467 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21769 0.23884 0.24230 Eigenvalues --- 0.25536 0.25930 0.27233 0.28070 0.28841 Eigenvalues --- 0.29990 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33195 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34443 0.35570 0.35919 0.36214 0.37146 Eigenvalues --- 0.39053 0.39389 0.52177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.07192675D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37698 -0.33498 -0.06613 0.02413 Iteration 1 RMS(Cart)= 0.00117625 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R2 2.07270 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R3 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R4 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R5 2.93650 -0.00006 0.00073 -0.00054 0.00019 2.93670 R6 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R7 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R8 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R9 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R10 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R11 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R12 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R13 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R14 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R15 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R16 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R17 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R18 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R19 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R21 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R23 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R24 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R25 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 A1 1.92002 0.00009 0.00090 0.00018 0.00107 1.92109 A2 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A3 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A4 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A5 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A6 1.88489 -0.00005 0.00009 0.00010 0.00018 1.88507 A7 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A8 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A9 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A10 1.87158 0.00002 0.00002 0.00056 0.00057 1.87215 A11 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A12 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A13 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A14 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A15 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A16 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A17 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A18 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A19 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A20 1.89701 0.00001 0.00047 0.00058 0.00104 1.89804 A21 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A22 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A23 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A24 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A25 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A26 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A27 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A28 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A29 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A30 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A31 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A32 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A33 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A34 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A35 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A36 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A37 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A38 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A39 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A40 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A41 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A42 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A43 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A44 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A45 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A46 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A47 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A48 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A49 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A50 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 D1 1.72990 -0.00003 0.00223 0.00255 0.00478 1.73468 D2 -2.44264 0.00007 0.00301 0.00270 0.00572 -2.43692 D3 -0.38373 0.00007 0.00239 0.00355 0.00595 -0.37779 D4 -1.72991 0.00003 -0.00223 -0.00255 -0.00477 -1.73469 D5 2.44263 -0.00007 -0.00301 -0.00270 -0.00571 2.43692 D6 0.38373 -0.00007 -0.00239 -0.00355 -0.00594 0.37779 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02436 0.00003 0.00018 0.00057 0.00075 2.02510 D9 -2.11993 -0.00002 -0.00066 0.00017 -0.00049 -2.12042 D10 -2.02437 -0.00003 -0.00018 -0.00056 -0.00074 -2.02511 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13889 -0.00005 -0.00084 -0.00039 -0.00123 2.13766 D13 2.11992 0.00002 0.00066 -0.00016 0.00050 2.12041 D14 -2.13890 0.00005 0.00084 0.00040 0.00124 -2.13766 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22973 0.00003 0.00140 0.00206 0.00346 -0.22627 D17 -2.31090 0.00003 0.00103 0.00216 0.00319 -2.30770 D18 1.85957 0.00002 0.00087 0.00200 0.00288 1.86244 D19 0.94553 0.00002 0.00022 0.00022 0.00043 0.94596 D20 -1.08358 0.00001 0.00005 0.00012 0.00017 -1.08341 D21 3.10391 0.00001 0.00005 0.00012 0.00017 3.10407 D22 3.09346 0.00001 0.00078 -0.00019 0.00059 3.09406 D23 1.06436 0.00000 0.00062 -0.00029 0.00033 1.06469 D24 -1.03134 0.00000 0.00061 -0.00029 0.00032 -1.03102 D25 -1.09746 0.00002 0.00069 0.00025 0.00094 -1.09652 D26 -3.12657 0.00001 0.00052 0.00015 0.00068 -3.12589 D27 1.06091 0.00000 0.00052 0.00015 0.00067 1.06159 D28 0.22974 -0.00003 -0.00140 -0.00207 -0.00347 0.22627 D29 2.31091 -0.00003 -0.00104 -0.00216 -0.00320 2.30771 D30 -1.85955 -0.00002 -0.00087 -0.00201 -0.00288 -1.86244 D31 -0.94552 -0.00002 -0.00022 -0.00022 -0.00044 -0.94596 D32 1.08358 -0.00001 -0.00005 -0.00012 -0.00018 1.08341 D33 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10407 D34 -3.09346 -0.00001 -0.00078 0.00019 -0.00060 -3.09405 D35 -1.06435 0.00000 -0.00062 0.00029 -0.00033 -1.06468 D36 1.03135 0.00000 -0.00062 0.00029 -0.00033 1.03102 D37 1.09747 -0.00002 -0.00069 -0.00025 -0.00095 1.09653 D38 3.12658 -0.00001 -0.00053 -0.00016 -0.00068 3.12590 D39 -1.06091 0.00000 -0.00052 -0.00015 -0.00068 -1.06158 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14152 0.00000 -0.00003 -0.00057 -0.00060 3.14093 D42 -3.14152 0.00000 0.00003 0.00057 0.00060 -3.14093 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99624 -0.00002 -0.00036 -0.00017 -0.00053 -0.99678 D45 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00796 D46 -3.12550 0.00000 -0.00010 0.00009 -0.00001 -3.12551 D47 2.14528 -0.00002 -0.00038 -0.00073 -0.00111 2.14417 D48 -2.13337 0.00000 -0.00030 -0.00062 -0.00092 -2.13429 D49 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D50 0.99624 0.00002 0.00036 0.00017 0.00053 0.99678 D51 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00795 D52 3.12550 0.00000 0.00010 -0.00009 0.00001 3.12551 D53 -2.14528 0.00002 0.00039 0.00073 0.00111 -2.14417 D54 2.13336 0.00000 0.00030 0.00062 0.00092 2.13428 D55 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D56 -1.08183 0.00001 -0.00009 0.00017 0.00008 -1.08175 D57 1.04149 0.00002 0.00013 0.00021 0.00034 1.04183 D58 3.07861 0.00000 0.00002 -0.00011 -0.00009 3.07852 D59 0.95500 -0.00001 -0.00025 -0.00003 -0.00028 0.95472 D60 3.07832 0.00000 -0.00003 0.00001 -0.00002 3.07830 D61 -1.16775 -0.00002 -0.00014 -0.00031 -0.00045 -1.16819 D62 3.12021 0.00001 -0.00005 0.00023 0.00018 3.12038 D63 -1.03966 0.00002 0.00016 0.00027 0.00043 -1.03922 D64 0.99746 -0.00001 0.00006 -0.00005 0.00000 0.99746 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10969 0.00000 0.00027 -0.00021 0.00006 2.10975 D67 -2.10426 0.00000 0.00003 -0.00007 -0.00003 -2.10430 D68 -2.10970 0.00000 -0.00027 0.00021 -0.00006 -2.10976 D69 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06923 0.00000 -0.00023 0.00014 -0.00009 2.06913 D71 2.10425 0.00000 -0.00003 0.00007 0.00004 2.10429 D72 -2.06924 0.00000 0.00024 -0.00014 0.00010 -2.06914 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.08183 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D75 -0.95499 0.00001 0.00025 0.00003 0.00027 -0.95472 D76 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D77 -1.04149 -0.00002 -0.00013 -0.00021 -0.00034 -1.04183 D78 -3.07832 0.00000 0.00003 -0.00002 0.00002 -3.07830 D79 1.03966 -0.00002 -0.00016 -0.00027 -0.00044 1.03923 D80 -3.07861 0.00000 -0.00002 0.00011 0.00009 -3.07852 D81 1.16775 0.00002 0.00014 0.00031 0.00044 1.16820 D82 -0.99745 0.00001 -0.00006 0.00005 -0.00001 -0.99746 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008081 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-1.406286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301034 -0.000386 0.285669 2 6 0 0.397667 0.777205 -0.761137 3 6 0 0.397468 -0.776828 -0.761627 4 1 0 2.197154 -0.000721 1.380580 5 1 0 0.306223 1.188560 -1.774058 6 1 0 0.305916 -1.187522 -1.774807 7 1 0 3.362177 -0.000433 0.008255 8 8 0 1.684088 -1.143706 -0.271208 9 8 0 1.684379 1.143444 -0.270481 10 6 0 -0.675016 0.669017 1.482515 11 6 0 -0.675185 -0.669779 1.482094 12 6 0 -0.774159 -1.294579 0.109938 13 6 0 -2.077098 -0.777572 -0.568515 14 6 0 -2.076900 0.778456 -0.568027 15 6 0 -0.773830 1.294705 0.110753 16 1 0 -0.609601 1.276934 2.380797 17 1 0 -0.609925 -1.278277 2.379993 18 1 0 -0.755548 -2.387882 0.143774 19 1 0 -2.137422 -1.167781 -1.592472 20 1 0 -2.137122 1.169323 -1.591739 21 1 0 -0.754941 2.387981 0.145275 22 1 0 -2.943980 1.170116 -0.027705 23 1 0 -2.944277 -1.169350 -0.028437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307218 0.000000 3 C 2.307218 1.554033 0.000000 4 H 1.099828 2.903493 2.903492 0.000000 5 H 3.104084 1.097080 2.212712 3.865456 0.000000 6 H 3.104086 2.212712 1.097080 3.865456 2.376082 7 H 1.096806 3.159906 3.159906 1.800154 3.732185 8 O 1.413476 2.363220 1.424957 2.073175 3.097828 9 O 1.413476 1.424957 2.363220 2.073175 2.040121 10 C 3.276799 2.489242 2.876954 2.950983 3.440643 11 C 3.276797 2.876953 2.489243 2.950980 3.875450 12 C 3.341052 2.534608 1.549324 3.480992 3.298886 13 C 4.527879 2.928976 2.482090 4.761481 3.316509 14 C 4.527880 2.482091 2.928974 4.761483 2.702216 15 C 3.341055 1.549324 2.534608 3.480997 2.174923 16 H 3.806954 3.337074 3.886767 3.242022 4.255509 17 H 3.806952 3.886766 3.337075 3.242017 4.917393 18 H 3.881103 3.488057 2.178231 3.993329 4.194803 19 H 4.958842 3.301630 2.696074 5.384201 3.399517 20 H 4.958841 2.696074 3.301627 5.384202 2.450213 21 H 3.881107 2.178231 3.488057 3.993337 2.499704 22 H 5.383164 3.443676 3.936307 5.457599 3.689703 23 H 5.383161 3.936307 3.443676 5.457595 4.378662 6 7 8 9 10 6 H 0.000000 7 H 3.732188 0.000000 8 O 2.040120 2.049672 0.000000 9 O 3.097831 2.049672 2.287150 0.000000 10 C 3.875450 4.349774 3.453532 2.977385 0.000000 11 C 3.440643 4.349773 2.977389 3.453526 1.338797 12 C 2.174923 4.335255 2.492191 3.483258 2.397813 13 C 2.702213 5.524702 3.790643 4.234128 2.874923 14 C 3.316504 5.524702 4.234128 3.790642 2.486358 15 C 3.298884 4.335256 3.483261 2.492190 1.510954 16 H 4.917393 4.799546 4.260709 3.508481 1.086624 17 H 4.255510 4.799544 3.508486 4.260702 2.145148 18 H 2.499704 4.761716 2.769839 4.312205 3.338165 19 H 2.450211 5.845564 4.043546 4.657852 3.868851 20 H 3.399509 5.845563 4.657849 4.043546 3.440799 21 H 4.194801 4.761718 4.312208 2.769839 2.179320 22 H 4.378658 6.413977 5.179969 4.634799 2.771293 23 H 3.689701 6.413975 4.634799 5.179967 3.288179 11 12 13 14 15 11 C 0.000000 12 C 1.510954 0.000000 13 C 2.486358 1.557320 0.000000 14 C 2.874923 2.540521 1.556029 0.000000 15 C 2.397813 2.589284 2.540521 1.557320 0.000000 16 H 2.145148 3.434612 3.882394 3.331217 2.276047 17 H 1.086624 2.276047 3.331216 3.882395 3.434612 18 H 2.179320 1.093984 2.201578 3.504044 3.682780 19 H 3.440799 2.184666 1.097447 2.200225 3.290014 20 H 3.868851 3.290013 2.200225 1.097447 2.184665 21 H 3.338165 3.682780 3.504044 2.201578 1.093984 22 H 3.288182 3.286608 2.199420 1.094154 2.178128 23 H 2.771291 2.178128 1.094154 2.199420 3.286606 16 17 18 19 20 16 H 0.000000 17 H 2.555212 0.000000 18 H 4.296097 2.500621 0.000000 19 H 4.908944 4.257457 2.532345 0.000000 20 H 4.257457 4.908944 4.192190 2.337104 0.000000 21 H 2.500621 4.296097 4.775863 4.192191 2.532345 22 H 3.355833 4.152042 4.180668 2.926567 1.759893 23 H 4.152039 3.355831 2.510978 1.759893 2.926568 21 22 23 21 H 0.000000 22 H 2.510978 0.000000 23 H 4.180667 2.339466 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 -2.343780 0.000000 0.283861 2 6 0 -0.440519 -0.777015 -0.763565 3 6 0 -0.440519 0.777018 -0.763562 4 1 0 -2.239685 0.000000 1.378752 5 1 0 -0.349221 -1.188038 -1.776634 6 1 0 -0.349218 1.188044 -1.776629 7 1 0 -3.404978 -0.000001 0.006656 8 8 0 -1.727090 1.143575 -0.272774 9 8 0 -1.727088 -1.143575 -0.272773 10 6 0 0.632590 -0.669403 1.479911 11 6 0 0.632588 0.669394 1.479915 12 6 0 0.731213 1.294642 0.107938 13 6 0 2.034085 0.778017 -0.570934 14 6 0 2.034086 -0.778011 -0.570940 15 6 0 0.731216 -1.294642 0.107931 16 1 0 0.567429 -1.277613 2.378013 17 1 0 0.567426 1.277599 2.378020 18 1 0 0.712469 2.387931 0.142124 19 1 0 2.094158 1.168559 -1.594780 20 1 0 2.094158 -1.168545 -1.594788 21 1 0 0.712473 -2.387932 0.142110 22 1 0 2.901322 -1.169732 -0.030913 23 1 0 2.901320 1.169734 -0.030903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623217 1.0593412 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 674.9082155074 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\ENDO_Product_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000216 0.000000 Ang= 0.02 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) = -500.585709213 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 -0.000021469 0.000000040 -0.000000220 2 6 -0.000043329 -0.000162307 -0.000033986 3 6 -0.000043299 0.000162366 -0.000033939 4 1 0.000026004 -0.000000004 -0.000056715 5 1 -0.000001978 -0.000024326 0.000024958 6 1 -0.000001963 0.000024333 0.000024951 7 1 -0.000045456 0.000000023 -0.000008629 8 8 0.000061967 -0.000090105 0.000071008 9 8 0.000062038 0.000089987 0.000070958 10 6 0.000015013 -0.000119394 0.000035751 11 6 0.000015068 0.000119385 0.000035820 12 6 -0.000010086 -0.000039692 -0.000097575 13 6 -0.000018961 -0.000024391 0.000027064 14 6 -0.000018963 0.000024368 0.000027053 15 6 -0.000010045 0.000039733 -0.000097526 16 1 0.000003909 0.000032789 0.000013268 17 1 0.000003902 -0.000032802 0.000013255 18 1 0.000002879 0.000042156 0.000003774 19 1 -0.000003269 0.000002505 0.000006949 20 1 -0.000003275 -0.000002512 0.000006955 21 1 0.000002863 -0.000042159 0.000003746 22 1 0.000014228 -0.000007180 -0.000018457 23 1 0.000014221 0.000007187 -0.000018462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162366 RMS 0.000049110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108624 RMS 0.000020829 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.82D-06 DEPred=-1.41D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9368D-02 Trust test= 1.29D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03034 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05012 0.05502 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08388 Eigenvalues --- 0.08430 0.08788 0.09269 0.10145 0.10594 Eigenvalues --- 0.11746 0.12149 0.12701 0.15069 0.16000 Eigenvalues --- 0.16847 0.18526 0.21787 0.24077 0.24229 Eigenvalues --- 0.25536 0.25909 0.27387 0.28070 0.28694 Eigenvalues --- 0.30306 0.32823 0.32905 0.33014 0.33127 Eigenvalues --- 0.33195 0.33214 0.33376 0.33380 0.33822 Eigenvalues --- 0.34202 0.35747 0.35931 0.36214 0.37057 Eigenvalues --- 0.39064 0.39538 0.52409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50703265D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36360 -0.41508 0.03733 0.01449 -0.00034 Iteration 1 RMS(Cart)= 0.00071034 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R2 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R3 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R4 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R5 2.93670 -0.00011 -0.00006 -0.00037 -0.00044 2.93626 R6 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R7 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R9 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R10 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R12 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R13 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R14 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R15 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R18 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R19 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R20 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R22 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R23 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R24 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R25 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 A1 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A2 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A3 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A4 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A5 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A6 1.88507 0.00004 0.00005 0.00044 0.00049 1.88556 A7 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A8 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A9 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A10 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A11 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A12 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A13 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A14 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A15 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A16 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A17 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A18 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A19 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A20 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A21 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A22 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A23 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A24 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A25 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A26 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A27 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A28 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A29 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A30 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A31 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A32 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A35 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A36 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A37 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A38 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A39 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A40 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A42 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A43 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A44 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A45 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A46 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A47 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A48 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A49 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A50 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 D1 1.73468 0.00002 0.00126 0.00182 0.00308 1.73777 D2 -2.43692 0.00001 0.00162 0.00144 0.00305 -2.43387 D3 -0.37779 0.00001 0.00171 0.00124 0.00295 -0.37484 D4 -1.73469 -0.00002 -0.00126 -0.00182 -0.00308 -1.73777 D5 2.43692 -0.00001 -0.00161 -0.00143 -0.00305 2.43387 D6 0.37779 -0.00001 -0.00171 -0.00124 -0.00294 0.37484 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02510 0.00001 0.00022 0.00005 0.00027 2.02538 D9 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D10 -2.02511 -0.00001 -0.00022 -0.00005 -0.00027 -2.02538 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13766 -0.00001 -0.00036 0.00000 -0.00035 2.13730 D13 2.12041 0.00000 0.00014 -0.00005 0.00009 2.12050 D14 -2.13766 0.00001 0.00036 0.00000 0.00036 -2.13730 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22627 0.00001 0.00099 0.00078 0.00177 -0.22450 D17 -2.30770 0.00001 0.00092 0.00078 0.00170 -2.30601 D18 1.86244 0.00002 0.00085 0.00087 0.00172 1.86416 D19 0.94596 0.00002 0.00014 0.00016 0.00029 0.94626 D20 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D21 3.10407 0.00000 0.00005 -0.00006 -0.00002 3.10406 D22 3.09406 0.00001 0.00017 0.00007 0.00024 3.09430 D23 1.06469 -0.00001 0.00010 -0.00003 0.00006 1.06475 D24 -1.03102 -0.00001 0.00009 -0.00015 -0.00007 -1.03109 D25 -1.09652 0.00000 0.00025 -0.00003 0.00022 -1.09630 D26 -3.12589 -0.00002 0.00018 -0.00013 0.00004 -3.12585 D27 1.06159 -0.00002 0.00017 -0.00025 -0.00009 1.06150 D28 0.22627 -0.00001 -0.00099 -0.00078 -0.00177 0.22450 D29 2.30771 -0.00001 -0.00092 -0.00078 -0.00170 2.30601 D30 -1.86244 -0.00002 -0.00085 -0.00088 -0.00173 -1.86416 D31 -0.94596 -0.00002 -0.00014 -0.00016 -0.00030 -0.94626 D32 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D33 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D34 -3.09405 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D35 -1.06468 0.00001 -0.00010 0.00003 -0.00007 -1.06475 D36 1.03102 0.00001 -0.00009 0.00015 0.00007 1.03109 D37 1.09653 0.00000 -0.00025 0.00003 -0.00022 1.09630 D38 3.12590 0.00002 -0.00018 0.00013 -0.00005 3.12585 D39 -1.06158 0.00002 -0.00017 0.00025 0.00008 -1.06150 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D42 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D45 1.00796 0.00001 -0.00007 0.00003 -0.00005 1.00791 D46 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D47 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D48 -2.13429 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D49 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D50 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D51 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D52 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D53 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D54 2.13428 -0.00001 0.00027 -0.00002 0.00025 2.13453 D55 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D56 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D57 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D58 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D59 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D60 3.07830 0.00000 0.00003 -0.00006 -0.00003 3.07828 D61 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D62 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D63 -1.03922 0.00000 0.00016 -0.00011 0.00004 -1.03918 D64 0.99746 0.00000 -0.00001 0.00000 -0.00002 0.99745 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10975 -0.00001 0.00000 -0.00001 0.00000 2.10975 D67 -2.10430 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D68 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06913 0.00000 -0.00002 -0.00008 -0.00009 2.06904 D71 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D72 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D75 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D76 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D77 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D78 -3.07830 0.00000 -0.00003 0.00006 0.00002 -3.07828 D79 1.03923 0.00000 -0.00016 0.00011 -0.00004 1.03918 D80 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D81 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D82 -0.99746 0.00000 0.00001 0.00000 0.00002 -0.99745 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005455 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-3.047196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301557 -0.000386 0.285632 2 6 0 0.397672 0.777088 -0.760695 3 6 0 0.397474 -0.776714 -0.761184 4 1 0 2.200041 -0.000718 1.380681 5 1 0 0.306742 1.188319 -1.773687 6 1 0 0.306438 -1.187283 -1.774435 7 1 0 3.362018 -0.000433 0.005806 8 8 0 1.683633 -1.143957 -0.269789 9 8 0 1.683925 1.143694 -0.269067 10 6 0 -0.675307 0.668993 1.482551 11 6 0 -0.675477 -0.669755 1.482130 12 6 0 -0.774510 -1.294492 0.109873 13 6 0 -2.077339 -0.777547 -0.568723 14 6 0 -2.077140 0.778432 -0.568233 15 6 0 -0.774180 1.294617 0.110688 16 1 0 -0.609677 1.277094 2.380724 17 1 0 -0.610003 -1.278438 2.379920 18 1 0 -0.755840 -2.387752 0.143678 19 1 0 -2.137532 -1.167757 -1.592689 20 1 0 -2.137233 1.169301 -1.591954 21 1 0 -0.755231 2.387851 0.145181 22 1 0 -2.944315 1.170120 -0.028120 23 1 0 -2.944613 -1.169353 -0.028855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.099744 2.904997 2.904996 0.000000 5 H 3.103723 1.097056 2.212408 3.866320 0.000000 6 H 3.103724 2.212408 1.097056 3.866319 2.375602 7 H 1.096759 3.159020 3.159020 1.800131 3.730206 8 O 1.413534 2.363282 1.424971 2.073095 3.097911 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.277560 2.489000 2.876677 2.954068 3.440524 11 C 3.277560 2.876677 2.489000 2.954067 3.875247 12 C 3.341825 2.534432 1.549317 3.483785 3.298675 13 C 4.528645 2.929065 2.482285 4.764411 3.316687 14 C 4.528646 2.482285 2.929065 4.764412 2.702595 15 C 3.341825 1.549317 2.534432 3.483787 2.174986 16 H 3.807446 3.336656 3.886395 3.244596 4.255213 17 H 3.807445 3.886394 3.336656 3.244594 4.917089 18 H 3.881668 3.487792 2.178154 3.995665 4.194479 19 H 4.959471 3.301802 2.696399 5.386784 3.399754 20 H 4.959471 2.696399 3.301801 5.386785 2.450797 21 H 3.881669 2.178154 3.487792 3.995667 2.499744 22 H 5.384022 3.443838 3.936381 5.460767 3.690083 23 H 5.384022 3.936381 3.443838 5.460766 4.378855 6 7 8 9 10 6 H 0.000000 7 H 3.730206 0.000000 8 O 2.040222 2.049531 0.000000 9 O 3.097912 2.049531 2.287651 0.000000 10 C 3.875247 4.350735 3.452836 2.976488 0.000000 11 C 3.440524 4.350735 2.976489 3.452835 1.338748 12 C 2.174985 4.335468 2.491841 3.483137 2.397781 13 C 2.702594 5.524544 3.790584 4.234154 2.875047 14 C 3.316685 5.524544 4.234155 3.790584 2.486530 15 C 3.298674 4.335469 3.483138 2.491841 1.511023 16 H 4.917089 4.800694 4.259809 3.507106 1.086650 17 H 4.255213 4.800694 3.507108 4.259807 2.145232 18 H 2.499744 4.761833 2.769298 4.312067 3.338076 19 H 2.450796 5.844902 4.043752 4.658144 3.868960 20 H 3.399752 5.844901 4.658144 4.043753 3.440948 21 H 4.194478 4.761834 4.312068 2.769297 2.179317 22 H 4.378854 6.414139 5.179890 4.634583 2.771580 23 H 3.690082 6.414139 4.634583 5.179889 3.288406 11 12 13 14 15 11 C 0.000000 12 C 1.511023 0.000000 13 C 2.486530 1.557268 0.000000 14 C 2.875047 2.540411 1.555980 0.000000 15 C 2.397781 2.589109 2.540411 1.557268 0.000000 16 H 2.145232 3.434674 3.882630 3.331435 2.276056 17 H 1.086650 2.276056 3.331435 3.882630 3.434674 18 H 2.179317 1.093942 2.201507 3.503909 3.682563 19 H 3.440948 2.184630 1.097449 2.200184 3.289909 20 H 3.868960 3.289909 2.200184 1.097449 2.184630 21 H 3.338076 3.682563 3.503909 2.201507 1.093942 22 H 3.288407 3.286549 2.199388 1.094136 2.178130 23 H 2.771579 2.178130 1.094136 2.199388 3.286549 16 17 18 19 20 16 H 0.000000 17 H 2.555532 0.000000 18 H 4.296141 2.500525 0.000000 19 H 4.909139 4.257607 2.532278 0.000000 20 H 4.257608 4.909139 4.192051 2.337057 0.000000 21 H 2.500524 4.296141 4.775604 4.192051 2.532279 22 H 3.356264 4.152482 4.180597 2.926507 1.759818 23 H 4.152482 3.356264 2.510975 1.759818 2.926507 21 22 23 21 H 0.000000 22 H 2.510975 0.000000 23 H 4.180597 2.339473 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 -2.344553 0.000000 0.282751 2 6 0 -0.440414 -0.776901 -0.763538 3 6 0 -0.440414 0.776901 -0.763537 4 1 0 -2.243200 0.000000 1.377815 5 1 0 -0.349280 -1.187800 -1.776646 6 1 0 -0.349280 1.187802 -1.776645 7 1 0 -3.404972 0.000000 0.002767 8 8 0 -1.726693 1.143825 -0.272217 9 8 0 -1.726692 -1.143826 -0.272217 10 6 0 0.632218 -0.669376 1.479902 11 6 0 0.632217 0.669373 1.479903 12 6 0 0.731375 1.294554 0.107858 13 6 0 2.034370 0.777991 -0.570707 14 6 0 2.034370 -0.777989 -0.570709 15 6 0 0.731376 -1.294555 0.107856 16 1 0 0.566532 -1.277768 2.377873 17 1 0 0.566531 1.277764 2.377876 18 1 0 0.712559 2.387802 0.142006 19 1 0 2.094665 1.168531 -1.594541 20 1 0 2.094665 -1.168527 -1.594544 21 1 0 0.712561 -2.387802 0.142001 22 1 0 2.901515 -1.169736 -0.030590 23 1 0 2.901514 1.169737 -0.030587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 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 674.9065943218 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\ENDO_Product_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000091 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709605 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 -0.000005625 0.000000038 -0.000061243 2 6 -0.000054549 -0.000080651 -0.000014260 3 6 -0.000054532 0.000080684 -0.000014223 4 1 0.000010326 -0.000000006 -0.000002600 5 1 -0.000007978 -0.000006596 0.000004889 6 1 -0.000007972 0.000006603 0.000004887 7 1 0.000015294 -0.000000005 0.000024401 8 8 0.000044575 0.000011939 0.000043225 9 8 0.000044590 -0.000012003 0.000043186 10 6 0.000000963 -0.000042711 0.000020867 11 6 0.000000982 0.000042702 0.000020898 12 6 0.000002369 -0.000023930 -0.000057465 13 6 -0.000011511 -0.000031257 0.000010939 14 6 -0.000011509 0.000031247 0.000010950 15 6 0.000002387 0.000023956 -0.000057435 16 1 0.000001164 0.000010627 0.000005271 17 1 0.000001161 -0.000010631 0.000005263 18 1 0.000002306 0.000014754 0.000005216 19 1 0.000003090 0.000002541 0.000004388 20 1 0.000003092 -0.000002542 0.000004387 21 1 0.000002298 -0.000014755 0.000005205 22 1 0.000009539 -0.000003084 -0.000003374 23 1 0.000009540 0.000003084 -0.000003372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080684 RMS 0.000026422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065214 RMS 0.000011343 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.92D-07 DEPred=-3.05D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.76D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05009 0.05537 0.06535 0.06861 Eigenvalues --- 0.07556 0.07568 0.07741 0.07968 0.08391 Eigenvalues --- 0.08436 0.08779 0.09681 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12474 0.14614 0.16000 Eigenvalues --- 0.16845 0.18528 0.20193 0.24229 0.24740 Eigenvalues --- 0.25535 0.25778 0.27418 0.28070 0.28621 Eigenvalues --- 0.30133 0.32892 0.32905 0.33014 0.33171 Eigenvalues --- 0.33195 0.33231 0.33337 0.33380 0.33825 Eigenvalues --- 0.34524 0.35056 0.35938 0.36214 0.36342 Eigenvalues --- 0.39070 0.39355 0.51285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.99983854D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12438 -0.03092 -0.17775 0.07857 0.00571 Iteration 1 RMS(Cart)= 0.00014096 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R2 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R3 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R4 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R5 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R6 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R7 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R8 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R10 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R11 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R13 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R14 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R15 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R18 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R19 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R22 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R23 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R24 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R25 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 A1 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A2 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A3 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A4 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A5 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A6 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A7 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A8 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A9 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A10 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A11 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A12 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A13 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A14 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A15 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A16 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A17 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A18 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A19 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A20 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A21 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A22 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A23 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A24 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A25 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A26 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A29 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A30 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A31 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A32 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A35 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A36 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A37 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A38 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A39 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A42 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A43 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A44 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A45 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A46 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A47 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A48 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A49 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A50 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 D1 1.73777 0.00000 0.00028 0.00028 0.00056 1.73833 D2 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D3 -0.37484 0.00001 0.00040 0.00028 0.00068 -0.37416 D4 -1.73777 0.00000 -0.00028 -0.00028 -0.00056 -1.73833 D5 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D6 0.37484 -0.00001 -0.00040 -0.00028 -0.00068 0.37416 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02538 0.00000 -0.00001 0.00010 0.00010 2.02547 D9 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12048 D10 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D13 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D14 -2.13730 0.00000 -0.00004 0.00010 0.00007 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22450 0.00000 0.00023 0.00016 0.00040 -0.22410 D17 -2.30601 0.00001 0.00027 0.00011 0.00039 -2.30562 D18 1.86416 0.00001 0.00029 0.00015 0.00044 1.86460 D19 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D20 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D21 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D22 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D23 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D24 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D25 -1.09630 0.00000 -0.00003 0.00004 0.00001 -1.09629 D26 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D27 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D28 0.22450 0.00000 -0.00024 -0.00016 -0.00040 0.22410 D29 2.30601 -0.00001 -0.00027 -0.00011 -0.00039 2.30562 D30 -1.86416 -0.00001 -0.00029 -0.00015 -0.00044 -1.86460 D31 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D32 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D33 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D34 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D35 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D36 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D37 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D38 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D39 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D42 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D45 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D46 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D47 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D48 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D49 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D50 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D51 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D52 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D53 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D54 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D55 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D56 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D57 1.04197 0.00000 0.00003 0.00002 0.00006 1.04203 D58 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D59 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D60 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D61 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D62 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D63 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D64 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D67 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D68 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D71 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D72 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D75 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D76 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D77 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D78 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D79 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D80 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D81 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D82 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.754950D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,12) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3387 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0867 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5573 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0939 -DE/DX = 0.0 ! ! R19 R(13,14) 1.556 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0974 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0941 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5573 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0974 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0941 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0939 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5274 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5274 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8078 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8078 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0348 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,15) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2745 -DE/DX = 0.0 ! ! A11 A(5,2,15) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,15) 113.7505 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,12) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,12) 113.7505 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4404 -DE/DX = 0.0 ! ! A22 A(11,10,16) 124.0474 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.5122 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4404 -DE/DX = 0.0 ! ! A25 A(10,11,17) 124.0474 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.5122 -DE/DX = 0.0 ! ! A27 A(3,12,11) 108.8345 -DE/DX = 0.0 ! ! A28 A(3,12,13) 106.0767 -DE/DX = 0.0 ! ! A29 A(3,12,18) 109.7826 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.2598 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.5824 -DE/DX = 0.0 ! ! A32 A(13,12,18) 111.0691 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.3727 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.5385 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.2239 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.8462 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.98 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.8328 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.3727 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,14,22) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.5385 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.2239 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.8328 -DE/DX = 0.0 ! ! A45 A(2,15,10) 108.8345 -DE/DX = 0.0 ! ! A46 A(2,15,14) 106.0767 -DE/DX = 0.0 ! ! A47 A(2,15,21) 109.7826 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.2598 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.5824 -DE/DX = 0.0 ! ! A50 A(14,15,21) 111.0691 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5667 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4506 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4768 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5668 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4505 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4768 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0455 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -121.496 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0456 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 122.4584 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 121.4959 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -122.4585 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.8629 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1245 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 106.8088 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 54.2165 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -62.068 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 177.8495 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) 177.2901 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 61.0056 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -59.0769 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -62.8135 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -179.098 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 60.8195 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.863 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1246 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -106.8087 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -54.2165 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 62.068 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -177.8494 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -177.2901 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -61.0056 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 59.077 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 62.8135 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 179.0981 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -60.8194 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 179.9499 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -179.9499 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -57.1265 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 57.749 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -179.0751 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 122.8248 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -122.2997 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) 0.8762 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 57.1265 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -57.749 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 179.0751 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -122.8248 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 122.2997 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) -0.8762 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -61.9709 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 59.7006 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 176.3908 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 54.7007 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 176.3722 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -66.9376 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) 178.7878 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -59.5407 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 57.1495 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.8796 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.5731 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.8797 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 118.5472 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.5731 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -118.5473 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 61.9709 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -54.7007 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) -178.7878 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -59.7006 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -176.3722 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 59.5407 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -176.3908 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 66.9376 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -57.1495 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301557 -0.000386 0.285632 2 6 0 0.397672 0.777088 -0.760695 3 6 0 0.397474 -0.776714 -0.761184 4 1 0 2.200041 -0.000718 1.380681 5 1 0 0.306742 1.188319 -1.773687 6 1 0 0.306438 -1.187283 -1.774435 7 1 0 3.362018 -0.000433 0.005806 8 8 0 1.683633 -1.143957 -0.269789 9 8 0 1.683925 1.143694 -0.269067 10 6 0 -0.675307 0.668993 1.482551 11 6 0 -0.675477 -0.669755 1.482130 12 6 0 -0.774510 -1.294492 0.109873 13 6 0 -2.077339 -0.777547 -0.568723 14 6 0 -2.077140 0.778432 -0.568233 15 6 0 -0.774180 1.294617 0.110688 16 1 0 -0.609677 1.277094 2.380724 17 1 0 -0.610003 -1.278438 2.379920 18 1 0 -0.755840 -2.387752 0.143678 19 1 0 -2.137532 -1.167757 -1.592689 20 1 0 -2.137233 1.169301 -1.591954 21 1 0 -0.755231 2.387851 0.145181 22 1 0 -2.944315 1.170120 -0.028120 23 1 0 -2.944613 -1.169353 -0.028855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.099744 2.904997 2.904996 0.000000 5 H 3.103723 1.097056 2.212408 3.866320 0.000000 6 H 3.103724 2.212408 1.097056 3.866319 2.375602 7 H 1.096759 3.159020 3.159020 1.800131 3.730206 8 O 1.413534 2.363282 1.424971 2.073095 3.097911 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.277560 2.489000 2.876677 2.954068 3.440524 11 C 3.277560 2.876677 2.489000 2.954067 3.875247 12 C 3.341825 2.534432 1.549317 3.483785 3.298675 13 C 4.528645 2.929065 2.482285 4.764411 3.316687 14 C 4.528646 2.482285 2.929065 4.764412 2.702595 15 C 3.341825 1.549317 2.534432 3.483787 2.174986 16 H 3.807446 3.336656 3.886395 3.244596 4.255213 17 H 3.807445 3.886394 3.336656 3.244594 4.917089 18 H 3.881668 3.487792 2.178154 3.995665 4.194479 19 H 4.959471 3.301802 2.696399 5.386784 3.399754 20 H 4.959471 2.696399 3.301801 5.386785 2.450797 21 H 3.881669 2.178154 3.487792 3.995667 2.499744 22 H 5.384022 3.443838 3.936381 5.460767 3.690083 23 H 5.384022 3.936381 3.443838 5.460766 4.378855 6 7 8 9 10 6 H 0.000000 7 H 3.730206 0.000000 8 O 2.040222 2.049531 0.000000 9 O 3.097912 2.049531 2.287651 0.000000 10 C 3.875247 4.350735 3.452836 2.976488 0.000000 11 C 3.440524 4.350735 2.976489 3.452835 1.338748 12 C 2.174985 4.335468 2.491841 3.483137 2.397781 13 C 2.702594 5.524544 3.790584 4.234154 2.875047 14 C 3.316685 5.524544 4.234155 3.790584 2.486530 15 C 3.298674 4.335469 3.483138 2.491841 1.511023 16 H 4.917089 4.800694 4.259809 3.507106 1.086650 17 H 4.255213 4.800694 3.507108 4.259807 2.145232 18 H 2.499744 4.761833 2.769298 4.312067 3.338076 19 H 2.450796 5.844902 4.043752 4.658144 3.868960 20 H 3.399752 5.844901 4.658144 4.043753 3.440948 21 H 4.194478 4.761834 4.312068 2.769297 2.179317 22 H 4.378854 6.414139 5.179890 4.634583 2.771580 23 H 3.690082 6.414139 4.634583 5.179889 3.288406 11 12 13 14 15 11 C 0.000000 12 C 1.511023 0.000000 13 C 2.486530 1.557268 0.000000 14 C 2.875047 2.540411 1.555980 0.000000 15 C 2.397781 2.589109 2.540411 1.557268 0.000000 16 H 2.145232 3.434674 3.882630 3.331435 2.276056 17 H 1.086650 2.276056 3.331435 3.882630 3.434674 18 H 2.179317 1.093942 2.201507 3.503909 3.682563 19 H 3.440948 2.184630 1.097449 2.200184 3.289909 20 H 3.868960 3.289909 2.200184 1.097449 2.184630 21 H 3.338076 3.682563 3.503909 2.201507 1.093942 22 H 3.288407 3.286549 2.199388 1.094136 2.178130 23 H 2.771579 2.178130 1.094136 2.199388 3.286549 16 17 18 19 20 16 H 0.000000 17 H 2.555532 0.000000 18 H 4.296141 2.500525 0.000000 19 H 4.909139 4.257607 2.532278 0.000000 20 H 4.257608 4.909139 4.192051 2.337057 0.000000 21 H 2.500524 4.296141 4.775604 4.192051 2.532279 22 H 3.356264 4.152482 4.180597 2.926507 1.759818 23 H 4.152482 3.356264 2.510975 1.759818 2.926507 21 22 23 21 H 0.000000 22 H 2.510975 0.000000 23 H 4.180597 2.339473 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 -2.344553 0.000000 0.282751 2 6 0 -0.440414 -0.776901 -0.763538 3 6 0 -0.440414 0.776901 -0.763537 4 1 0 -2.243200 0.000000 1.377815 5 1 0 -0.349280 -1.187800 -1.776646 6 1 0 -0.349280 1.187802 -1.776645 7 1 0 -3.404972 0.000000 0.002767 8 8 0 -1.726693 1.143825 -0.272217 9 8 0 -1.726692 -1.143826 -0.272217 10 6 0 0.632218 -0.669376 1.479902 11 6 0 0.632217 0.669373 1.479903 12 6 0 0.731375 1.294554 0.107858 13 6 0 2.034370 0.777991 -0.570707 14 6 0 2.034370 -0.777989 -0.570709 15 6 0 0.731376 -1.294555 0.107856 16 1 0 0.566532 -1.277768 2.377873 17 1 0 0.566531 1.277764 2.377876 18 1 0 0.712559 2.387802 0.142006 19 1 0 2.094665 1.168531 -1.594541 20 1 0 2.094665 -1.168527 -1.594544 21 1 0 0.712561 -2.387802 0.142001 22 1 0 2.901515 -1.169736 -0.030590 23 1 0 2.901514 1.169737 -0.030587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 4 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00001 -0.00295 -0.01382 0.00293 0.00000 7 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 8 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 10 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 13 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70257 17 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 18 2PX 0.00026 -0.00020 -0.00002 -0.00041 -0.00029 19 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 20 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 21 3S 0.00157 -0.00121 0.00121 -0.01053 -0.02515 22 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 23 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 24 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 25 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 26 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 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0.00000 0.00000 -0.00028 0.21524 181 2S 0.00000 -0.00017 -0.00032 -0.00125 0.11416 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 183 2S 0.00000 0.00002 0.00000 -0.00015 -0.00142 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00000 -0.00013 0.00037 188 23 H 1S 0.00000 0.00002 -0.00001 -0.00037 -0.00049 189 2S 0.00003 0.00046 -0.00046 -0.00173 -0.00717 181 182 183 184 185 181 2S 0.16241 182 20 H 1S -0.00142 0.21524 183 2S -0.00581 0.11416 0.16241 184 21 H 1S 0.00000 0.00000 -0.00032 0.21796 185 2S -0.00015 -0.00028 -0.00125 0.11434 0.16020 186 22 H 1S 0.00034 -0.00049 -0.00776 -0.00001 -0.00037 187 2S 0.00357 -0.00717 -0.02136 -0.00046 -0.00173 188 23 H 1S -0.00776 0.00000 0.00034 0.00000 0.00000 189 2S -0.02136 0.00037 0.00357 0.00000 -0.00013 186 187 188 189 186 22 H 1S 0.21494 187 2S 0.11019 0.14807 188 23 H 1S -0.00004 -0.00158 0.21494 189 2S -0.00158 -0.00666 0.11019 0.14807 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.70945 3 2PX 0.71839 4 2PY 0.53872 5 2PZ 0.73217 6 3S 0.44131 7 3PX 0.23053 8 3PY 0.10518 9 3PZ 0.24304 10 4XX 0.01302 11 4YY 0.00460 12 4ZZ 0.01385 13 4XY 0.01904 14 4XZ 0.00722 15 4YZ 0.02011 16 2 C 1S 1.99261 17 2S 0.69756 18 2PX 0.60435 19 2PY 0.70764 20 2PZ 0.71347 21 3S 0.48199 22 3PX 0.13255 23 3PY 0.23491 24 3PZ 0.25930 25 4XX 0.00637 26 4YY -0.00086 27 4ZZ 0.00668 28 4XY 0.01078 29 4XZ 0.01509 30 4YZ 0.00783 31 3 C 1S 1.99261 32 2S 0.69756 33 2PX 0.60435 34 2PY 0.70764 35 2PZ 0.71347 36 3S 0.48199 37 3PX 0.13255 38 3PY 0.23491 39 3PZ 0.25930 40 4XX 0.00637 41 4YY -0.00086 42 4ZZ 0.00668 43 4XY 0.01078 44 4XZ 0.01509 45 4YZ 0.00783 46 4 H 1S 0.54247 47 2S 0.33106 48 5 H 1S 0.53916 49 2S 0.32744 50 6 H 1S 0.53916 51 2S 0.32744 52 7 H 1S 0.54209 53 2S 0.31911 54 8 O 1S 1.99232 55 2S 0.89334 56 2PX 0.87749 57 2PY 0.96182 58 2PZ 1.07858 59 3S 1.01987 60 3PX 0.47568 61 3PY 0.56538 62 3PZ 0.63507 63 4XX 0.00631 64 4YY -0.00268 65 4ZZ -0.01086 66 4XY 0.00775 67 4XZ 0.00335 68 4YZ 0.00529 69 9 O 1S 1.99232 70 2S 0.89334 71 2PX 0.87749 72 2PY 0.96182 73 2PZ 1.07858 74 3S 1.01987 75 3PX 0.47568 76 3PY 0.56538 77 3PZ 0.63507 78 4XX 0.00631 79 4YY -0.00268 80 4ZZ -0.01086 81 4XY 0.00775 82 4XZ 0.00335 83 4YZ 0.00529 84 10 C 1S 1.99210 85 2S 0.70555 86 2PX 0.57244 87 2PY 0.76837 88 2PZ 0.71952 89 3S 0.52502 90 3PX 0.42257 91 3PY 0.19649 92 3PZ 0.20269 93 4XX -0.02404 94 4YY 0.00293 95 4ZZ 0.00779 96 4XY 0.00574 97 4XZ 0.00254 98 4YZ 0.01428 99 11 C 1S 1.99210 100 2S 0.70555 101 2PX 0.57244 102 2PY 0.76837 103 2PZ 0.71952 104 3S 0.52502 105 3PX 0.42257 106 3PY 0.19649 107 3PZ 0.20269 108 4XX -0.02404 109 4YY 0.00293 110 4ZZ 0.00779 111 4XY 0.00574 112 4XZ 0.00254 113 4YZ 0.01428 114 12 C 1S 1.99291 115 2S 0.68139 116 2PX 0.68370 117 2PY 0.72317 118 2PZ 0.69257 119 3S 0.58887 120 3PX 0.23186 121 3PY 0.29443 122 3PZ 0.23490 123 4XX -0.00571 124 4YY 0.01097 125 4ZZ -0.00379 126 4XY 0.00546 127 4XZ 0.01077 128 4YZ 0.00647 129 13 C 1S 1.99223 130 2S 0.68010 131 2PX 0.69711 132 2PY 0.68298 133 2PZ 0.71298 134 3S 0.59657 135 3PX 0.29641 136 3PY 0.27492 137 3PZ 0.31778 138 4XX 0.00155 139 4YY -0.00242 140 4ZZ 0.00533 141 4XY 0.00710 142 4XZ 0.00687 143 4YZ 0.00696 144 14 C 1S 1.99223 145 2S 0.68010 146 2PX 0.69711 147 2PY 0.68298 148 2PZ 0.71298 149 3S 0.59657 150 3PX 0.29641 151 3PY 0.27492 152 3PZ 0.31778 153 4XX 0.00155 154 4YY -0.00242 155 4ZZ 0.00533 156 4XY 0.00710 157 4XZ 0.00687 158 4YZ 0.00696 159 15 C 1S 1.99291 160 2S 0.68139 161 2PX 0.68370 162 2PY 0.72317 163 2PZ 0.69257 164 3S 0.58887 165 3PX 0.23186 166 3PY 0.29443 167 3PZ 0.23490 168 4XX -0.00571 169 4YY 0.01097 170 4ZZ -0.00379 171 4XY 0.00546 172 4XZ 0.01077 173 4YZ 0.00647 174 16 H 1S 0.53063 175 2S 0.33829 176 17 H 1S 0.53063 177 2S 0.33829 178 18 H 1S 0.53453 179 2S 0.33361 180 19 H 1S 0.53121 181 2S 0.33292 182 20 H 1S 0.53121 183 2S 0.33292 184 21 H 1S 0.53453 185 2S 0.33361 186 22 H 1S 0.53091 187 2S 0.32221 188 23 H 1S 0.53091 189 2S 0.32221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639604 -0.059601 -0.059601 0.358832 0.006308 0.006308 2 C -0.059601 4.892628 0.331143 0.001235 0.365725 -0.034798 3 C -0.059601 0.331143 4.892628 0.001235 -0.034798 0.365725 4 H 0.358832 0.001235 0.001235 0.673620 -0.000527 -0.000527 5 H 0.006308 0.365725 -0.034798 -0.000527 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 -0.000527 -0.005568 0.627301 7 H 0.364983 0.003252 0.003252 -0.069858 0.000260 0.000260 8 O 0.264797 -0.036360 0.246286 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.049626 -0.041649 0.002296 10 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 11 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 12 C 0.000408 -0.048107 0.343219 0.002649 0.002838 -0.064674 13 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 14 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 15 C 0.000408 0.343219 -0.048107 0.002649 -0.064674 0.002838 16 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 17 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 18 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 19 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 20 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 21 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 22 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 23 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.001171 0.001171 0.000408 2 C 0.003252 -0.036360 0.246286 -0.026687 -0.028431 -0.048107 3 C 0.003252 0.246286 -0.036360 -0.028431 -0.026687 0.343219 4 H -0.069858 -0.049626 -0.049626 0.001422 0.001422 0.002649 5 H 0.000260 0.002296 -0.041649 0.005960 0.000872 0.002838 6 H 0.000260 -0.041649 0.002296 0.000872 0.005960 -0.064674 7 H 0.627352 -0.034085 -0.034085 0.000368 0.000368 -0.000444 8 O -0.034085 8.247639 -0.048661 -0.000935 0.005344 -0.049861 9 O -0.034085 -0.048661 8.247639 0.005344 -0.000935 0.000024 10 C 0.000368 -0.000935 0.005344 4.941697 0.664726 -0.045469 11 C 0.000368 0.005344 -0.000935 0.664726 4.941697 0.360505 12 C -0.000444 -0.049861 0.000024 -0.045469 0.360505 5.082384 13 C 0.000014 0.002811 0.000215 -0.030771 -0.029883 0.327552 14 C 0.000014 0.000215 0.002811 -0.029883 -0.030771 -0.043914 15 C -0.000444 0.000024 -0.049862 0.360505 -0.045469 0.008009 16 H -0.000003 -0.000027 0.000132 0.367828 -0.047095 0.005446 17 H -0.000003 0.000132 -0.000027 -0.047095 0.367828 -0.042708 18 H -0.000004 0.000432 -0.000065 0.006232 -0.036686 0.369219 19 H 0.000000 0.000069 0.000001 0.000968 0.005205 -0.036319 20 H 0.000000 0.000001 0.000069 0.005205 0.000968 0.001133 21 H -0.000004 -0.000065 0.000432 -0.036686 0.006232 0.000148 22 H 0.000000 0.000001 -0.000061 -0.004543 0.002201 0.001518 23 H 0.000000 -0.000061 0.000001 0.002201 -0.004543 -0.025572 13 14 15 16 17 18 1 C -0.000047 -0.000047 0.000408 -0.000082 -0.000082 -0.000365 2 C -0.016249 -0.033795 0.343219 0.002309 0.000063 0.005480 3 C -0.033795 -0.016249 -0.048107 0.000063 0.002309 -0.037270 4 H -0.000086 -0.000086 0.002649 0.000313 0.000313 0.000090 5 H 0.000491 0.000160 -0.064674 -0.000173 0.000019 -0.000193 6 H 0.000160 0.000491 0.002838 0.000019 -0.000173 -0.003932 7 H 0.000014 0.000014 -0.000444 -0.000003 -0.000003 -0.000004 8 O 0.002811 0.000215 0.000024 -0.000027 0.000132 0.000432 9 O 0.000215 0.002811 -0.049862 0.000132 -0.000027 -0.000065 10 C -0.030771 -0.029883 0.360505 0.367828 -0.047095 0.006232 11 C -0.029883 -0.030771 -0.045469 -0.047095 0.367828 -0.036686 12 C 0.327552 -0.043914 0.008009 0.005446 -0.042708 0.369219 13 C 5.111681 0.351543 -0.043914 -0.000116 0.003026 -0.036562 14 C 0.351543 5.111681 0.327552 0.003026 -0.000116 0.005288 15 C -0.043914 0.327552 5.082384 -0.042708 0.005446 0.000148 16 H -0.000116 0.003026 -0.042708 0.592201 -0.006758 -0.000137 17 H 0.003026 -0.000116 0.005446 -0.006758 0.592201 -0.005661 18 H -0.036562 0.005288 0.000148 -0.000137 -0.005661 0.606830 19 H 0.360620 -0.032473 0.001133 0.000018 -0.000170 -0.001858 20 H -0.032473 0.360620 -0.036319 -0.000170 0.000018 -0.000157 21 H 0.005288 -0.036562 0.369219 -0.005661 -0.000137 0.000001 22 H -0.030269 0.367223 -0.025572 0.000506 -0.000009 -0.000133 23 H 0.367223 -0.030269 0.001518 -0.000009 0.000506 -0.002562 19 20 21 22 23 1 C -0.000008 -0.000008 -0.000365 0.000002 0.000002 2 C 0.001435 -0.005205 -0.037270 0.003783 0.000220 3 C -0.005205 0.001435 0.005480 0.000220 0.003783 4 H -0.000003 -0.000003 0.000090 0.000001 0.000001 5 H -0.000441 0.006535 -0.003932 -0.000230 0.000020 6 H 0.006535 -0.000441 -0.000193 0.000020 -0.000230 7 H 0.000000 0.000000 -0.000004 0.000000 0.000000 8 O 0.000069 0.000001 -0.000065 0.000001 -0.000061 9 O 0.000001 0.000069 0.000432 -0.000061 0.000001 10 C 0.000968 0.005205 -0.036686 -0.004543 0.002201 11 C 0.005205 0.000968 0.006232 0.002201 -0.004543 12 C -0.036319 0.001133 0.000148 0.001518 -0.025572 13 C 0.360620 -0.032473 0.005288 -0.030269 0.367223 14 C -0.032473 0.360620 -0.036562 0.367223 -0.030269 15 C 0.001133 -0.036319 0.369219 -0.025572 0.001518 16 H 0.000018 -0.000170 -0.005661 0.000506 -0.000009 17 H -0.000170 0.000018 -0.000137 -0.000009 0.000506 18 H -0.001858 -0.000157 0.000001 -0.000133 -0.002562 19 H 0.605968 -0.008683 -0.000157 0.004279 -0.036783 20 H -0.008683 0.605968 -0.001858 -0.036783 0.004279 21 H -0.000157 -0.001858 0.606830 -0.002562 -0.000133 22 H 0.004279 -0.036783 -0.002562 0.583397 -0.009863 23 H -0.036783 0.004279 -0.000133 -0.009863 0.583397 Mulliken charges: 1 1 C 0.211413 2 C 0.129725 3 C 0.129725 4 H 0.126466 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508717 9 O -0.508717 10 C -0.113997 11 C -0.113997 12 C -0.147984 13 C -0.276459 14 C -0.276459 15 C -0.147984 16 H 0.131078 17 H 0.131078 18 H 0.131865 19 H 0.135870 20 H 0.135870 21 H 0.131865 22 H 0.146875 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263127 3 C 0.263127 8 O -0.508717 9 O -0.508717 10 C 0.017080 11 C 0.017080 12 C -0.016118 13 C 0.006286 14 C 0.006286 15 C -0.016118 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065943218D+02 E-N=-2.515053722437D+03 KE= 4.960199762862D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697250 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004351 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149509 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574091 36 O -0.325571 2.237099 37 O -0.309059 1.459704 38 O -0.302317 1.580020 39 O -0.261940 1.612200 40 O -0.257652 2.138168 41 O -0.232181 1.732972 42 V 0.017470 1.384897 43 V 0.076171 0.907068 44 V 0.097385 1.288861 45 V 0.116761 0.925706 46 V 0.126804 1.647547 47 V 0.139418 1.036997 48 V 0.145294 1.227538 49 V 0.145501 1.326037 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720898 57 V 0.211610 1.642442 58 V 0.224738 1.678889 59 V 0.228397 1.345011 60 V 0.238405 2.262708 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908820 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084284 67 V 0.414580 2.306691 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955145 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117060 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258100 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520578 94 V 0.856024 2.398294 95 V 0.857284 2.699937 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655762 108 V 1.107316 2.604106 109 V 1.108402 2.749579 110 V 1.147202 2.600383 111 V 1.178598 2.470604 112 V 1.195584 2.769835 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618788 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160420 134 V 1.851492 3.053070 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447045 141 V 2.013071 3.952856 142 V 2.026601 3.614266 143 V 2.043206 3.410308 144 V 2.045762 3.629207 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626205 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718467 152 V 2.250940 3.954221 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819705 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184720 183 V 4.293750 10.399080 184 V 4.418462 10.691718 185 V 4.422060 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199762862D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C9H12O2|SJP115|13- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.3015569014,-0 .0003855659,0.2856319541|C,0.3976722907,0.7770884241,-0.7606948774|C,0 .3974738196,-0.7767135947,-0.7611841416|H,2.2000410755,-0.0007180887,1 .380680746|H,0.3067423069,1.1883188994,-1.7736872656|H,0.3064378295,-1 .1872828793,-1.7744351571|H,3.36201769,-0.0004325516,0.0058058275|O,1. 6836330767,-1.1439570352,-0.2697888408|O,1.6839246796,1.1436938411,-0. 2690668553|C,-0.6753067504,0.6689926627,1.4825510137|C,-0.6754773606,- 0.6697554353,1.4821299047|C,-0.7745104245,-1.2944915424,0.1098733993|C ,-2.077338558,-0.7775473909,-0.5687226367|C,-2.0771400372,0.7784323382 ,-0.5682334143|C,-0.7741803043,1.2946171787,0.1106877814|H,-0.60967689 79,1.2770936359,2.3807240427|H,-0.6100026011,-1.2784380246,2.379920203 8|H,-0.7558397549,-2.3877519396,0.1436784943|H,-2.1375315651,-1.167756 5274,-1.5926892569|H,-2.1372331256,1.1693006228,-1.5919544795|H,-0.755 2307636,2.3878512893,0.1451807048|H,-2.9443151023,1.1701199239,-0.0281 199216|H,-2.9446134242,-1.1693532404,-0.0288552255||Version=EM64W-G09R evD.01|State=1-A|HF=-500.5857096|RMSD=4.095e-009|RMSF=2.642e-005|Dipol e=-0.6591723,0.000073,0.0345727|Quadrupole=-0.7085797,-1.3341036,2.042 6833,-0.0005365,1.4484046,-0.001251|PG=C01 [X(C9H12O2)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 27 minutes 0.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:13:23 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\ENDO_Product_B3LYP_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3015569014,-0.0003855659,0.2856319541 C,0,0.3976722907,0.7770884241,-0.7606948774 C,0,0.3974738196,-0.7767135947,-0.7611841416 H,0,2.2000410755,-0.0007180887,1.380680746 H,0,0.3067423069,1.1883188994,-1.7736872656 H,0,0.3064378295,-1.1872828793,-1.7744351571 H,0,3.36201769,-0.0004325516,0.0058058275 O,0,1.6836330767,-1.1439570352,-0.2697888408 O,0,1.6839246796,1.1436938411,-0.2690668553 C,0,-0.6753067504,0.6689926627,1.4825510137 C,0,-0.6754773606,-0.6697554353,1.4821299047 C,0,-0.7745104245,-1.2944915424,0.1098733993 C,0,-2.077338558,-0.7775473909,-0.5687226367 C,0,-2.0771400372,0.7784323382,-0.5682334143 C,0,-0.7741803043,1.2946171787,0.1106877814 H,0,-0.6096768979,1.2770936359,2.3807240427 H,0,-0.6100026011,-1.2784380246,2.3799202038 H,0,-0.7558397549,-2.3877519396,0.1436784943 H,0,-2.1375315651,-1.1677565274,-1.5926892569 H,0,-2.1372331256,1.1693006228,-1.5919544795 H,0,-0.7552307636,2.3878512893,0.1451807048 H,0,-2.9443151023,1.1701199239,-0.0281199216 H,0,-2.9446134242,-1.1693532404,-0.0288552255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4135 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5538 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.425 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.425 calculate D2E/DX2 analytically ! ! R11 R(3,12) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3387 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.511 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.511 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5573 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.556 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5573 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0974 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.0941 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0939 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0783 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.5274 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.5274 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.8078 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.8078 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.0348 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9964 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9215 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 109.5189 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.2745 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 109.3555 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 113.7505 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9964 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9215 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.5189 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.2745 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 109.3555 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 113.7505 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 108.7576 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 108.7576 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.4404 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 124.0474 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 121.5122 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.4404 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 124.0474 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 121.5122 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 108.8345 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 106.0767 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 109.7826 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 108.2598 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 112.5824 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 111.0691 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.3727 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 109.5385 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 109.2239 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.8462 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 110.98 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 106.8328 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.3727 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 110.98 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 109.5385 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 109.2239 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 106.8328 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 108.8345 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 106.0767 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 109.7826 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 108.2598 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 112.5824 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 111.0691 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 99.5667 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -139.4506 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -21.4768 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -99.5668 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 139.4505 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 21.4768 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 116.0455 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -121.496 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -116.0456 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0001 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 122.4584 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 121.4959 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -122.4585 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -12.8629 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -132.1245 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 106.8088 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) 54.2165 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) -62.068 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 177.8495 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) 177.2901 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) 61.0056 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -59.0769 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -62.8135 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -179.098 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 60.8195 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 12.863 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 132.1246 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -106.8087 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -54.2165 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 62.068 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -177.8494 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) -177.2901 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -61.0056 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 59.077 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 62.8135 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 179.0981 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -60.8194 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 179.9499 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -179.9499 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) -57.1265 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 57.749 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -179.0751 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) 122.8248 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -122.2997 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) 0.8762 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 57.1265 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -57.749 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 179.0751 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) -122.8248 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 122.2997 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) -0.8762 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) -61.9709 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) 59.7006 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) 176.3908 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 54.7007 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 176.3722 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -66.9376 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) 178.7878 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -59.5407 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 57.1495 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 120.8796 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.5731 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -120.8797 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 118.5472 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.5731 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -118.5473 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) 61.9709 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -54.7007 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) -178.7878 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) -59.7006 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -176.3722 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 59.5407 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) -176.3908 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 66.9376 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -57.1495 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301557 -0.000386 0.285632 2 6 0 0.397672 0.777088 -0.760695 3 6 0 0.397474 -0.776714 -0.761184 4 1 0 2.200041 -0.000718 1.380681 5 1 0 0.306742 1.188319 -1.773687 6 1 0 0.306438 -1.187283 -1.774435 7 1 0 3.362018 -0.000433 0.005806 8 8 0 1.683633 -1.143957 -0.269789 9 8 0 1.683925 1.143694 -0.269067 10 6 0 -0.675307 0.668993 1.482551 11 6 0 -0.675477 -0.669755 1.482130 12 6 0 -0.774510 -1.294492 0.109873 13 6 0 -2.077339 -0.777547 -0.568723 14 6 0 -2.077140 0.778432 -0.568233 15 6 0 -0.774180 1.294617 0.110688 16 1 0 -0.609677 1.277094 2.380724 17 1 0 -0.610003 -1.278438 2.379920 18 1 0 -0.755840 -2.387752 0.143678 19 1 0 -2.137532 -1.167757 -1.592689 20 1 0 -2.137233 1.169301 -1.591954 21 1 0 -0.755231 2.387851 0.145181 22 1 0 -2.944315 1.170120 -0.028120 23 1 0 -2.944613 -1.169353 -0.028855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.099744 2.904997 2.904996 0.000000 5 H 3.103723 1.097056 2.212408 3.866320 0.000000 6 H 3.103724 2.212408 1.097056 3.866319 2.375602 7 H 1.096759 3.159020 3.159020 1.800131 3.730206 8 O 1.413534 2.363282 1.424971 2.073095 3.097911 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.277560 2.489000 2.876677 2.954068 3.440524 11 C 3.277560 2.876677 2.489000 2.954067 3.875247 12 C 3.341825 2.534432 1.549317 3.483785 3.298675 13 C 4.528645 2.929065 2.482285 4.764411 3.316687 14 C 4.528646 2.482285 2.929065 4.764412 2.702595 15 C 3.341825 1.549317 2.534432 3.483787 2.174986 16 H 3.807446 3.336656 3.886395 3.244596 4.255213 17 H 3.807445 3.886394 3.336656 3.244594 4.917089 18 H 3.881668 3.487792 2.178154 3.995665 4.194479 19 H 4.959471 3.301802 2.696399 5.386784 3.399754 20 H 4.959471 2.696399 3.301801 5.386785 2.450797 21 H 3.881669 2.178154 3.487792 3.995667 2.499744 22 H 5.384022 3.443838 3.936381 5.460767 3.690083 23 H 5.384022 3.936381 3.443838 5.460766 4.378855 6 7 8 9 10 6 H 0.000000 7 H 3.730206 0.000000 8 O 2.040222 2.049531 0.000000 9 O 3.097912 2.049531 2.287651 0.000000 10 C 3.875247 4.350735 3.452836 2.976488 0.000000 11 C 3.440524 4.350735 2.976489 3.452835 1.338748 12 C 2.174985 4.335468 2.491841 3.483137 2.397781 13 C 2.702594 5.524544 3.790584 4.234154 2.875047 14 C 3.316685 5.524544 4.234155 3.790584 2.486530 15 C 3.298674 4.335469 3.483138 2.491841 1.511023 16 H 4.917089 4.800694 4.259809 3.507106 1.086650 17 H 4.255213 4.800694 3.507108 4.259807 2.145232 18 H 2.499744 4.761833 2.769298 4.312067 3.338076 19 H 2.450796 5.844902 4.043752 4.658144 3.868960 20 H 3.399752 5.844901 4.658144 4.043753 3.440948 21 H 4.194478 4.761834 4.312068 2.769297 2.179317 22 H 4.378854 6.414139 5.179890 4.634583 2.771580 23 H 3.690082 6.414139 4.634583 5.179889 3.288406 11 12 13 14 15 11 C 0.000000 12 C 1.511023 0.000000 13 C 2.486530 1.557268 0.000000 14 C 2.875047 2.540411 1.555980 0.000000 15 C 2.397781 2.589109 2.540411 1.557268 0.000000 16 H 2.145232 3.434674 3.882630 3.331435 2.276056 17 H 1.086650 2.276056 3.331435 3.882630 3.434674 18 H 2.179317 1.093942 2.201507 3.503909 3.682563 19 H 3.440948 2.184630 1.097449 2.200184 3.289909 20 H 3.868960 3.289909 2.200184 1.097449 2.184630 21 H 3.338076 3.682563 3.503909 2.201507 1.093942 22 H 3.288407 3.286549 2.199388 1.094136 2.178130 23 H 2.771579 2.178130 1.094136 2.199388 3.286549 16 17 18 19 20 16 H 0.000000 17 H 2.555532 0.000000 18 H 4.296141 2.500525 0.000000 19 H 4.909139 4.257607 2.532278 0.000000 20 H 4.257608 4.909139 4.192051 2.337057 0.000000 21 H 2.500524 4.296141 4.775604 4.192051 2.532279 22 H 3.356264 4.152482 4.180597 2.926507 1.759818 23 H 4.152482 3.356264 2.510975 1.759818 2.926507 21 22 23 21 H 0.000000 22 H 2.510975 0.000000 23 H 4.180597 2.339473 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 -2.344553 0.000000 0.282751 2 6 0 -0.440414 -0.776901 -0.763538 3 6 0 -0.440414 0.776901 -0.763537 4 1 0 -2.243200 0.000000 1.377815 5 1 0 -0.349280 -1.187800 -1.776646 6 1 0 -0.349280 1.187802 -1.776645 7 1 0 -3.404972 0.000000 0.002767 8 8 0 -1.726693 1.143825 -0.272217 9 8 0 -1.726692 -1.143826 -0.272217 10 6 0 0.632218 -0.669376 1.479902 11 6 0 0.632217 0.669373 1.479903 12 6 0 0.731375 1.294554 0.107858 13 6 0 2.034370 0.777991 -0.570707 14 6 0 2.034370 -0.777989 -0.570709 15 6 0 0.731376 -1.294555 0.107856 16 1 0 0.566532 -1.277768 2.377873 17 1 0 0.566531 1.277764 2.377876 18 1 0 0.712559 2.387802 0.142006 19 1 0 2.094665 1.168531 -1.594541 20 1 0 2.094665 -1.168527 -1.594544 21 1 0 0.712561 -2.387802 0.142001 22 1 0 2.901515 -1.169736 -0.030590 23 1 0 2.901514 1.169737 -0.030587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.430563474237 -0.000000245448 0.534322231037 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 -4.430563474237 -0.000000245448 0.534322231037 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 -4.430563474237 -0.000000245448 0.534322231037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.430563474237 -0.000000245448 0.534322231037 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.832261152394 -1.468129392607 -1.442877151980 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 -0.832261152394 -1.468129392607 -1.442877151980 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 -0.832261152394 -1.468129392607 -1.442877151980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.832261152394 -1.468129392607 -1.442877151980 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.832261366667 1.468131057259 -1.442875286641 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 -0.832261366667 1.468131057259 -1.442875286641 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 -0.832261366667 1.468131057259 -1.442875286641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.832261366667 1.468131057259 -1.442875286641 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.239034187169 -0.000000263710 2.603693158709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.239034187169 -0.000000263710 2.603693158709 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.660044355309 -2.244616374415 -3.357374841082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.660044355309 -2.244616374415 -3.357374841082 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.660042725778 2.244620647484 -3.357371719318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.660042725778 2.244620647484 -3.357371719318 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.434465273490 -0.000000731175 0.005229448391 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.434465273490 -0.000000731175 0.005229448391 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.262976902700 2.161516923718 -0.514415392473 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 O8 Shell 22 SP 3 bf 55 - 58 -3.262976902700 2.161516923718 -0.514415392473 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 O8 Shell 23 SP 1 bf 59 - 62 -3.262976902700 2.161516923718 -0.514415392473 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.262976902700 2.161516923718 -0.514415392473 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.262975444939 -2.161516970466 -0.514415028943 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 O9 Shell 26 SP 3 bf 70 - 73 -3.262975444939 -2.161516970466 -0.514415028943 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 O9 Shell 27 SP 1 bf 74 - 77 -3.262975444939 -2.161516970466 -0.514415028943 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.262975444939 -2.161516970466 -0.514415028943 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.194718813890 -1.264936391758 2.796609037809 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.194718813890 -1.264936391758 2.796609037809 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.194718813890 -1.264936391758 2.796609037809 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.194718813890 -1.264936391758 2.796609037809 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.194717889195 1.264931020174 2.796611473783 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 C11 Shell 34 SP 3 bf 100 - 103 1.194717889195 1.264931020174 2.796611473783 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 C11 Shell 35 SP 1 bf 104 - 107 1.194717889195 1.264931020174 2.796611473783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.194717889195 1.264931020174 2.796611473783 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 1.382097955388 2.446353213552 0.203822961663 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 1.382097955388 2.446353213552 0.203822961663 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 1.382097955388 2.446353213552 0.203822961663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 1.382097955388 2.446353213552 0.203822961663 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.844401879015 1.470189660225 -1.078479599195 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 42 SP 3 bf 130 - 133 3.844401879015 1.470189660225 -1.078479599195 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 43 SP 1 bf 134 - 137 3.844401879015 1.470189660225 -1.078479599195 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.844401879015 1.470189660225 -1.078479599195 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 3.844402525520 -1.470186065504 -1.078482841858 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 3.844402525520 -1.470186065504 -1.078482841858 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 3.844402525520 -1.470186065504 -1.078482841858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 3.844402525520 -1.470186065504 -1.078482841858 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.382099433863 -2.446353479395 0.203818187857 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.382099433863 -2.446353479395 0.203818187857 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.382099433863 -2.446353479395 0.203818187857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.382099433863 -2.446353479395 0.203818187857 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 1.070590879032 -2.414632003970 4.493528977600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 1.070590879032 -2.414632003970 4.493528977600 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 1.070589162937 2.414623236261 4.493533655157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 1.070589162937 2.414623236261 4.493533655157 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.346541865316 4.512291171210 0.268351888466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.346541865316 4.512291171210 0.268351888466 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 3.958343660440 2.208203088621 -3.013246397669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 3.958343660440 2.208203088621 -3.013246397669 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 3.958344132219 -2.208195136360 -3.013251319265 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 3.958344132219 -2.208195136360 -3.013251319265 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.346544430729 -4.512291570665 0.268343243871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.346544430729 -4.512291570665 0.268343243871 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.483068724170 -2.210480889189 -0.057806082718 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 5.483068724170 -2.210480889189 -0.057806082718 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.483067446579 2.210482940898 -0.057800715665 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 5.483067446579 2.210482940898 -0.057800715665 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 674.9065943218 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\ENDO_Product_B3LYP_631Gd.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) = -500.585709605 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-13 8.21D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.58D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 4 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00001 -0.00295 -0.01382 0.00293 0.00000 7 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 8 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 10 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 13 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 -0.00001 -0.00018 0.70220 0.70258 17 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 18 2PX 0.00026 -0.00021 -0.00002 -0.00041 -0.00029 19 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 20 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 21 3S 0.00157 -0.00121 0.00121 -0.01053 -0.02515 22 3PX -0.00141 0.00074 -0.00080 -0.00035 -0.00035 23 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 24 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 25 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 26 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 27 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 28 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 29 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 30 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 31 3 C 1S 0.00001 -0.00001 -0.00018 0.70224 -0.70254 32 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 33 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 34 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 35 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 36 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 37 3PX 0.00142 0.00073 -0.00080 -0.00035 0.00035 38 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 39 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 40 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 41 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 42 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 43 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 44 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 45 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 46 4 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 47 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 48 5 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 49 2S 0.00002 0.00010 0.00025 0.00155 0.00120 50 6 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 51 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00010 0.00232 0.00039 0.00000 54 8 O 1S 0.70493 0.69894 -0.00008 -0.00006 0.00017 55 2S 0.01821 0.01813 -0.00003 -0.00006 0.00059 56 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 57 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 58 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 59 3S 0.00959 0.00938 0.00131 0.00086 -0.00504 60 3PX 0.00036 0.00022 -0.00064 0.00051 -0.00128 61 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 62 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 63 4XX -0.00588 -0.00581 -0.00019 -0.00036 0.00057 64 4YY -0.00587 -0.00589 -0.00050 -0.00002 0.00045 65 4ZZ -0.00586 -0.00579 0.00001 -0.00012 0.00035 66 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 67 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 68 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 69 9 O 1S -0.69894 0.70493 -0.00008 -0.00006 -0.00017 70 2S -0.01806 0.01829 -0.00003 -0.00006 -0.00059 71 2PX -0.00024 0.00024 0.00010 -0.00009 -0.00006 72 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 73 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 74 3S -0.00950 0.00946 0.00131 0.00086 0.00504 75 3PX -0.00035 0.00022 -0.00064 0.00051 0.00128 76 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 77 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 78 4XX 0.00583 -0.00586 -0.00019 -0.00036 -0.00057 79 4YY 0.00581 -0.00594 -0.00050 -0.00002 -0.00045 80 4ZZ 0.00581 -0.00584 0.00001 -0.00012 -0.00035 81 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00012 82 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 83 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 84 10 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 85 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 86 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 87 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 88 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 89 3S 0.00009 0.00025 0.00091 0.00003 0.00294 90 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 91 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 92 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 93 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 94 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 95 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 96 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 97 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 98 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 99 11 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 100 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 101 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 102 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 103 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 104 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 105 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 106 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 107 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 108 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 109 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 110 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 111 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 112 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 113 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 114 12 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 115 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 116 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 117 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 118 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 119 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 120 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 121 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 122 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 123 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 124 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 125 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 126 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 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127 4XZ 0.01077 128 4YZ 0.00647 129 13 C 1S 1.99223 130 2S 0.68010 131 2PX 0.69711 132 2PY 0.68298 133 2PZ 0.71298 134 3S 0.59657 135 3PX 0.29641 136 3PY 0.27492 137 3PZ 0.31778 138 4XX 0.00155 139 4YY -0.00242 140 4ZZ 0.00533 141 4XY 0.00710 142 4XZ 0.00687 143 4YZ 0.00696 144 14 C 1S 1.99223 145 2S 0.68010 146 2PX 0.69711 147 2PY 0.68298 148 2PZ 0.71298 149 3S 0.59657 150 3PX 0.29641 151 3PY 0.27492 152 3PZ 0.31778 153 4XX 0.00155 154 4YY -0.00242 155 4ZZ 0.00533 156 4XY 0.00710 157 4XZ 0.00687 158 4YZ 0.00696 159 15 C 1S 1.99291 160 2S 0.68139 161 2PX 0.68370 162 2PY 0.72317 163 2PZ 0.69257 164 3S 0.58887 165 3PX 0.23186 166 3PY 0.29443 167 3PZ 0.23490 168 4XX -0.00571 169 4YY 0.01097 170 4ZZ -0.00379 171 4XY 0.00546 172 4XZ 0.01077 173 4YZ 0.00647 174 16 H 1S 0.53063 175 2S 0.33829 176 17 H 1S 0.53063 177 2S 0.33829 178 18 H 1S 0.53453 179 2S 0.33361 180 19 H 1S 0.53121 181 2S 0.33292 182 20 H 1S 0.53121 183 2S 0.33292 184 21 H 1S 0.53453 185 2S 0.33361 186 22 H 1S 0.53091 187 2S 0.32221 188 23 H 1S 0.53091 189 2S 0.32221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639603 -0.059601 -0.059601 0.358833 0.006308 0.006308 2 C -0.059601 4.892629 0.331143 0.001235 0.365725 -0.034798 3 C -0.059601 0.331143 4.892628 0.001235 -0.034798 0.365725 4 H 0.358833 0.001235 0.001235 0.673621 -0.000527 -0.000527 5 H 0.006308 0.365725 -0.034798 -0.000527 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 -0.000527 -0.005568 0.627301 7 H 0.364983 0.003252 0.003252 -0.069858 0.000260 0.000260 8 O 0.264797 -0.036360 0.246286 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.049626 -0.041649 0.002296 10 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 11 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 12 C 0.000408 -0.048107 0.343219 0.002649 0.002838 -0.064674 13 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 14 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 15 C 0.000408 0.343219 -0.048107 0.002649 -0.064674 0.002838 16 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 17 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 18 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 19 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 20 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 21 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 22 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 23 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.001171 0.001171 0.000408 2 C 0.003252 -0.036360 0.246286 -0.026687 -0.028431 -0.048107 3 C 0.003252 0.246286 -0.036360 -0.028431 -0.026687 0.343219 4 H -0.069858 -0.049626 -0.049626 0.001422 0.001422 0.002649 5 H 0.000260 0.002296 -0.041649 0.005960 0.000872 0.002838 6 H 0.000260 -0.041649 0.002296 0.000872 0.005960 -0.064674 7 H 0.627352 -0.034085 -0.034085 0.000368 0.000368 -0.000444 8 O -0.034085 8.247639 -0.048661 -0.000935 0.005344 -0.049862 9 O -0.034085 -0.048661 8.247639 0.005344 -0.000935 0.000024 10 C 0.000368 -0.000935 0.005344 4.941697 0.664726 -0.045469 11 C 0.000368 0.005344 -0.000935 0.664726 4.941697 0.360505 12 C -0.000444 -0.049862 0.000024 -0.045469 0.360505 5.082383 13 C 0.000014 0.002811 0.000215 -0.030771 -0.029883 0.327552 14 C 0.000014 0.000215 0.002811 -0.029883 -0.030771 -0.043914 15 C -0.000444 0.000024 -0.049862 0.360505 -0.045469 0.008009 16 H -0.000003 -0.000027 0.000132 0.367828 -0.047095 0.005446 17 H -0.000003 0.000132 -0.000027 -0.047095 0.367828 -0.042708 18 H -0.000004 0.000432 -0.000065 0.006232 -0.036686 0.369219 19 H 0.000000 0.000069 0.000001 0.000968 0.005205 -0.036319 20 H 0.000000 0.000001 0.000069 0.005205 0.000968 0.001133 21 H -0.000004 -0.000065 0.000432 -0.036686 0.006232 0.000148 22 H 0.000000 0.000001 -0.000061 -0.004543 0.002201 0.001518 23 H 0.000000 -0.000061 0.000001 0.002201 -0.004543 -0.025572 13 14 15 16 17 18 1 C -0.000047 -0.000047 0.000408 -0.000082 -0.000082 -0.000365 2 C -0.016249 -0.033795 0.343219 0.002309 0.000063 0.005480 3 C -0.033795 -0.016249 -0.048107 0.000063 0.002309 -0.037270 4 H -0.000086 -0.000086 0.002649 0.000313 0.000313 0.000090 5 H 0.000491 0.000160 -0.064674 -0.000173 0.000019 -0.000193 6 H 0.000160 0.000491 0.002838 0.000019 -0.000173 -0.003932 7 H 0.000014 0.000014 -0.000444 -0.000003 -0.000003 -0.000004 8 O 0.002811 0.000215 0.000024 -0.000027 0.000132 0.000432 9 O 0.000215 0.002811 -0.049862 0.000132 -0.000027 -0.000065 10 C -0.030771 -0.029883 0.360505 0.367828 -0.047095 0.006232 11 C -0.029883 -0.030771 -0.045469 -0.047095 0.367828 -0.036686 12 C 0.327552 -0.043914 0.008009 0.005446 -0.042708 0.369219 13 C 5.111681 0.351543 -0.043914 -0.000116 0.003026 -0.036562 14 C 0.351543 5.111681 0.327552 0.003026 -0.000116 0.005288 15 C -0.043914 0.327552 5.082383 -0.042708 0.005446 0.000148 16 H -0.000116 0.003026 -0.042708 0.592201 -0.006758 -0.000137 17 H 0.003026 -0.000116 0.005446 -0.006758 0.592201 -0.005661 18 H -0.036562 0.005288 0.000148 -0.000137 -0.005661 0.606830 19 H 0.360620 -0.032473 0.001133 0.000018 -0.000170 -0.001858 20 H -0.032473 0.360620 -0.036319 -0.000170 0.000018 -0.000157 21 H 0.005288 -0.036562 0.369219 -0.005661 -0.000137 0.000001 22 H -0.030269 0.367223 -0.025572 0.000506 -0.000009 -0.000133 23 H 0.367223 -0.030269 0.001518 -0.000009 0.000506 -0.002562 19 20 21 22 23 1 C -0.000008 -0.000008 -0.000365 0.000002 0.000002 2 C 0.001435 -0.005205 -0.037270 0.003783 0.000220 3 C -0.005205 0.001435 0.005480 0.000220 0.003783 4 H -0.000003 -0.000003 0.000090 0.000001 0.000001 5 H -0.000441 0.006535 -0.003932 -0.000230 0.000020 6 H 0.006535 -0.000441 -0.000193 0.000020 -0.000230 7 H 0.000000 0.000000 -0.000004 0.000000 0.000000 8 O 0.000069 0.000001 -0.000065 0.000001 -0.000061 9 O 0.000001 0.000069 0.000432 -0.000061 0.000001 10 C 0.000968 0.005205 -0.036686 -0.004543 0.002201 11 C 0.005205 0.000968 0.006232 0.002201 -0.004543 12 C -0.036319 0.001133 0.000148 0.001518 -0.025572 13 C 0.360620 -0.032473 0.005288 -0.030269 0.367223 14 C -0.032473 0.360620 -0.036562 0.367223 -0.030269 15 C 0.001133 -0.036319 0.369219 -0.025572 0.001518 16 H 0.000018 -0.000170 -0.005661 0.000506 -0.000009 17 H -0.000170 0.000018 -0.000137 -0.000009 0.000506 18 H -0.001858 -0.000157 0.000001 -0.000133 -0.002562 19 H 0.605968 -0.008683 -0.000157 0.004279 -0.036783 20 H -0.008683 0.605968 -0.001858 -0.036783 0.004279 21 H -0.000157 -0.001858 0.606830 -0.002562 -0.000133 22 H 0.004279 -0.036783 -0.002562 0.583397 -0.009863 23 H -0.036783 0.004279 -0.000133 -0.009863 0.583397 Mulliken charges: 1 1 C 0.211413 2 C 0.129724 3 C 0.129724 4 H 0.126466 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508717 9 O -0.508717 10 C -0.113997 11 C -0.113998 12 C -0.147983 13 C -0.276459 14 C -0.276459 15 C -0.147983 16 H 0.131078 17 H 0.131078 18 H 0.131865 19 H 0.135870 20 H 0.135870 21 H 0.131865 22 H 0.146875 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263126 3 C 0.263126 8 O -0.508717 9 O -0.508717 10 C 0.017080 11 C 0.017080 12 C -0.016118 13 C 0.006286 14 C 0.006286 15 C -0.016118 APT charges: 1 1 C 0.839485 2 C 0.434933 3 C 0.434933 4 H -0.093063 5 H -0.070861 6 H -0.070861 7 H -0.079992 8 O -0.688287 9 O -0.688287 10 C -0.035101 11 C -0.035101 12 C 0.049085 13 C 0.091032 14 C 0.091032 15 C 0.049085 16 H 0.011830 17 H 0.011830 18 H -0.043183 19 H -0.042335 20 H -0.042335 21 H -0.043183 22 H -0.040329 23 H -0.040329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.666430 2 C 0.364071 3 C 0.364072 8 O -0.688287 9 O -0.688287 10 C -0.023270 11 C -0.023270 12 C 0.005902 13 C 0.008369 14 C 0.008369 15 C 0.005903 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065943218D+02 E-N=-2.515053719849D+03 KE= 4.960199753748D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149510 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574090 36 O -0.325571 2.237100 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261940 1.612198 40 O -0.257652 2.138169 41 O -0.232181 1.732973 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647545 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326038 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720896 57 V 0.211610 1.642443 58 V 0.224738 1.678888 59 V 0.228397 1.345011 60 V 0.238405 2.262709 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084279 67 V 0.414580 2.306697 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955144 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117061 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356043 90 V 0.825674 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706110 93 V 0.854249 2.520578 94 V 0.856024 2.398294 95 V 0.857284 2.699936 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655761 108 V 1.107316 2.604106 109 V 1.108402 2.749580 110 V 1.147202 2.600383 111 V 1.178598 2.470604 112 V 1.195584 2.769835 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447044 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629207 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626205 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718467 152 V 2.250940 3.954221 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819705 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567134 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418462 10.691718 185 V 4.422059 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199753748D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8994 -0.0007 -0.0006 -0.0003 8.7634 9.6995 Low frequencies --- 82.0106 179.8692 221.6551 Diagonal vibrational polarizability: 11.8386786 3.6652656 7.4611044 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 -- 82.0104 179.8645 221.6546 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1523 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 2 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 3 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 4 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 5 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 6 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 7 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 8 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 9 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 10 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 11 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 12 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 13 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 14 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 15 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 16 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 17 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 18 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 19 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 20 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 21 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 22 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 23 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 4 5 6 A A A Frequencies -- 223.0794 340.8098 349.4032 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 0.02 2 6 0.00 0.00 -0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 3 6 0.00 0.00 -0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 4 1 -0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 0.02 5 1 -0.14 -0.01 -0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 6 1 -0.14 0.01 -0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 7 1 0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 0.02 8 8 0.10 0.02 0.20 0.21 0.04 0.10 -0.07 0.00 0.01 9 8 0.10 -0.02 0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 10 6 -0.20 0.00 -0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 11 6 -0.20 0.00 -0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 12 6 0.02 0.00 -0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 13 6 0.09 0.00 0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 14 6 0.09 0.00 0.04 0.04 0.16 0.04 0.09 0.00 0.13 15 6 0.02 0.00 -0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 16 1 -0.44 0.00 -0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 17 1 -0.44 0.00 -0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 18 1 0.02 0.00 -0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 19 1 0.21 0.00 0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 20 1 0.21 0.00 0.05 0.16 0.12 0.06 0.34 0.00 0.15 21 1 0.02 0.00 -0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 22 1 0.02 0.00 0.14 0.04 0.26 0.12 -0.05 0.00 0.35 23 1 0.02 0.00 0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 7 8 9 A A A Frequencies -- 408.3574 482.8102 568.3991 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 -0.04 0.00 0.00 0.00 2 6 0.08 0.07 0.05 0.03 0.00 -0.10 -0.09 -0.04 -0.08 3 6 -0.08 0.07 -0.05 0.03 0.00 -0.10 0.09 -0.04 0.08 4 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 5 1 0.15 0.04 0.06 0.04 -0.04 -0.09 -0.21 0.03 -0.12 6 1 -0.15 0.04 -0.06 0.04 0.04 -0.09 0.21 0.03 0.12 7 1 0.00 -0.02 0.00 0.14 0.00 -0.15 0.00 0.13 0.00 8 8 -0.05 0.10 0.06 0.16 0.01 0.05 0.10 -0.07 -0.03 9 8 0.05 0.10 -0.06 0.16 -0.01 0.05 -0.10 -0.07 0.03 10 6 0.26 -0.03 0.05 0.03 0.00 0.00 0.14 0.16 -0.14 11 6 -0.26 -0.03 -0.05 0.03 0.00 0.00 -0.14 0.16 0.14 12 6 -0.13 -0.05 -0.05 -0.15 0.02 -0.01 0.03 0.05 0.16 13 6 -0.09 -0.12 0.01 -0.19 0.01 0.07 -0.04 -0.08 0.04 14 6 0.09 -0.12 -0.01 -0.19 -0.01 0.07 0.04 -0.08 -0.04 15 6 0.13 -0.05 0.05 -0.15 -0.02 -0.01 -0.03 0.05 -0.16 16 1 0.52 0.00 0.09 0.49 0.00 0.03 0.29 0.03 -0.22 17 1 -0.52 0.00 -0.09 0.49 0.00 0.03 -0.29 0.03 0.22 18 1 -0.01 -0.05 -0.04 -0.22 0.01 -0.01 0.06 0.06 -0.05 19 1 -0.05 -0.12 0.02 -0.14 -0.02 0.06 -0.30 -0.09 0.03 20 1 0.05 -0.12 -0.02 -0.14 0.02 0.06 0.30 -0.09 -0.03 21 1 0.01 -0.05 0.04 -0.22 -0.01 -0.01 -0.06 0.06 0.05 22 1 0.15 -0.06 -0.06 -0.18 0.02 0.08 -0.10 -0.07 0.19 23 1 -0.15 -0.06 0.06 -0.18 -0.02 0.08 0.10 -0.07 -0.19 10 11 12 A A A Frequencies -- 641.3401 652.8395 733.9167 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 2 6 0.08 -0.05 0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 3 6 0.08 0.05 0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 4 1 0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 5 1 0.07 0.17 0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 6 1 0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 8 8 -0.01 -0.01 -0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 9 8 -0.01 0.01 -0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 10 6 0.04 -0.01 -0.23 0.16 -0.10 0.07 0.13 0.00 0.03 11 6 0.04 0.01 -0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 12 6 0.02 0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 13 6 -0.12 0.04 0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 14 6 -0.12 -0.04 0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 15 6 0.02 -0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 16 1 -0.23 0.22 -0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 17 1 -0.23 -0.22 -0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 18 1 0.06 0.30 0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 19 1 0.04 -0.03 0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 20 1 0.04 0.03 0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 21 1 0.06 -0.30 0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 22 1 -0.09 0.09 0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 23 1 -0.09 -0.09 0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 13 14 15 A A A Frequencies -- 744.3318 791.6771 812.5845 Red. masses -- 7.1263 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4204 6.3662 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 2 6 -0.08 -0.14 0.03 0.02 0.08 0.15 -0.03 0.20 0.09 3 6 -0.08 0.14 0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 4 1 0.40 0.00 -0.18 0.09 0.00 -0.04 0.00 0.03 0.00 5 1 0.00 -0.01 -0.02 0.11 0.23 0.09 -0.06 0.23 0.09 6 1 0.00 0.01 -0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 7 1 0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 8 8 -0.05 0.40 0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 9 8 -0.05 -0.40 0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 10 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 11 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 12 6 0.02 0.05 0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 13 6 0.06 0.00 -0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 14 6 0.06 0.00 -0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 15 6 0.02 -0.05 0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 16 1 0.36 0.03 0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 17 1 0.36 -0.03 0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 18 1 0.13 0.05 0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 19 1 0.01 -0.01 -0.03 0.31 0.24 0.05 -0.06 0.03 0.09 20 1 0.01 0.01 -0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 21 1 0.13 -0.05 0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 22 1 0.08 -0.02 -0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 23 1 0.08 0.02 -0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 16 17 18 A A A Frequencies -- 834.7065 859.3930 865.8227 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 2 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 3 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 4 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 5 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 6 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 7 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 8 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 9 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 10 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 11 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 12 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 13 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 14 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 15 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 16 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 17 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 18 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 19 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 20 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 21 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 22 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 23 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 19 20 21 A A A Frequencies -- 916.2199 959.8031 971.3718 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 2 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 4 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 6 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 7 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 8 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 9 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 10 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 11 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 12 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 13 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 14 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 15 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 16 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 17 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 18 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 19 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 20 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 21 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 22 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 23 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 22 23 24 A A A Frequencies -- 997.5412 999.6184 1003.2429 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1177 9.9739 3.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 -0.07 0.00 2 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 -0.02 -0.02 -0.01 3 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 0.02 -0.02 0.01 4 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 -0.03 0.00 5 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 -0.13 -0.05 -0.01 6 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 0.13 -0.05 0.01 7 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 -0.11 0.00 8 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 0.02 0.04 -0.01 9 8 0.05 -0.11 -0.04 0.05 0.15 0.01 -0.02 0.04 0.01 10 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 -0.06 -0.01 0.13 11 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.06 -0.01 -0.13 12 6 0.05 0.05 0.02 -0.07 -0.01 0.02 -0.09 0.08 0.08 13 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 0.04 -0.05 0.05 14 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 -0.04 -0.05 -0.05 15 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 0.09 0.08 -0.08 16 1 0.08 0.05 0.11 -0.07 0.04 0.00 0.10 0.17 0.26 17 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 -0.10 0.17 -0.26 18 1 0.17 0.05 0.12 0.17 0.00 0.14 -0.32 0.07 0.27 19 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 -0.12 -0.14 0.01 20 1 0.25 0.02 -0.08 0.07 0.16 -0.05 0.12 -0.14 -0.01 21 1 -0.17 0.05 -0.12 0.17 0.00 0.14 0.32 0.07 -0.27 22 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 -0.22 -0.14 0.17 23 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 0.22 -0.14 -0.17 25 26 27 A A A Frequencies -- 1035.0224 1050.6227 1055.8834 Red. masses -- 3.8594 2.7359 2.4469 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7100 7.1390 8.9898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 2 6 0.10 0.11 0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 3 6 -0.10 0.11 -0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 4 1 0.00 0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 5 1 0.11 0.27 0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 6 1 -0.11 0.27 -0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 7 1 0.00 0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 8 8 0.04 -0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 9 8 -0.04 -0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 10 6 -0.03 0.09 -0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 11 6 0.03 0.09 0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 12 6 -0.10 -0.21 0.05 0.16 0.00 0.02 -0.04 0.05 0.12 13 6 0.14 0.03 -0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 14 6 -0.14 0.03 0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 15 6 0.10 -0.21 -0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 16 1 0.04 0.18 -0.01 0.13 0.02 0.02 -0.04 0.26 0.10 17 1 -0.04 0.18 0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 18 1 -0.26 -0.22 0.16 0.14 0.00 0.06 -0.15 0.04 0.12 19 1 -0.05 -0.02 -0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 20 1 0.05 -0.02 0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 21 1 0.26 -0.22 -0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 22 1 -0.25 -0.01 0.15 0.06 0.07 0.01 0.21 0.45 -0.08 23 1 0.25 -0.01 -0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 28 29 30 A A A Frequencies -- 1108.6960 1114.8394 1140.4474 Red. masses -- 6.9745 1.7386 2.7904 Frc consts -- 5.0511 1.2732 2.1383 IR Inten -- 18.0135 0.1838 165.7665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 0.24 2 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 -0.10 -0.05 0.03 3 6 -0.37 -0.03 0.19 0.02 0.03 0.05 -0.10 0.05 0.03 4 1 0.00 0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 0.27 5 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 0.22 -0.08 6 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 -0.22 -0.08 7 1 0.00 0.12 0.00 0.00 0.07 0.00 0.09 0.00 -0.34 8 8 0.18 0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 -0.11 9 8 -0.18 0.08 0.11 0.00 0.00 0.02 0.11 -0.05 -0.11 10 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.00 0.00 11 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 0.01 0.00 0.00 12 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 -0.03 0.00 0.00 13 6 0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 14 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 15 6 -0.06 0.02 0.01 0.03 0.01 0.11 -0.03 0.00 0.00 16 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 -0.02 -0.03 -0.02 17 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 -0.02 0.03 -0.02 18 1 0.25 0.02 0.03 -0.17 0.02 -0.44 0.23 0.00 0.19 19 1 0.00 0.05 0.01 -0.26 -0.10 0.05 0.03 -0.02 -0.02 20 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 0.03 0.02 -0.02 21 1 -0.25 0.02 -0.03 0.17 0.02 0.44 0.23 0.00 0.19 22 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 -0.07 -0.14 0.03 23 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 -0.07 0.14 0.03 31 32 33 A A A Frequencies -- 1152.8564 1175.9752 1195.8841 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5709 14.4132 112.9344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 3 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 4 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 5 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 6 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 7 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 8 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 9 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 10 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 11 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 12 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 13 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 14 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 15 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 16 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 17 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 18 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 19 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 20 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 21 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 22 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 23 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 34 35 36 A A A Frequencies -- 1212.2292 1223.0175 1262.4155 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 4 1 -0.03 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 5 1 -0.02 -0.02 0.01 -0.01 0.09 -0.03 0.10 0.17 -0.03 6 1 -0.02 0.02 0.01 0.01 0.09 0.03 -0.10 0.17 0.03 7 1 0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 0.02 0.00 8 8 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 9 8 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 10 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 13 6 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 14 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 0.04 15 6 0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 16 1 0.04 0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 17 1 0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 18 1 -0.21 -0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 19 1 0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 0.30 0.08 20 1 0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 0.30 -0.08 21 1 -0.21 0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 22 1 -0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 0.01 23 1 -0.10 0.06 0.05 0.00 0.01 0.00 0.09 -0.38 -0.01 37 38 39 A A A Frequencies -- 1271.8328 1284.1741 1326.5227 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 3 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 4 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 5 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 6 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 7 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 9 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 10 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 11 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 12 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 13 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 14 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 15 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 16 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 17 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 18 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 19 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 20 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 21 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 22 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 23 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1344.2446 1357.9276 1359.2485 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 3 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 4 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 5 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 6 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 7 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 8 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 9 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 10 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 11 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 12 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 13 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 14 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 15 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 16 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 17 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 18 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 19 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 20 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 21 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 22 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 23 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 43 44 45 A A A Frequencies -- 1369.1222 1377.1701 1416.8260 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 3 6 0.05 0.00 0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 4 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 1 0.53 0.02 0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 6 1 -0.53 0.02 -0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 7 1 0.00 -0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 8 8 0.03 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 9 8 -0.03 0.02 0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 10 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 11 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 12 6 -0.01 0.02 0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 13 6 0.02 -0.02 -0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 14 6 -0.02 -0.02 0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 15 6 0.01 0.02 -0.02 0.06 0.00 0.02 -0.01 0.04 0.11 16 1 -0.02 0.31 0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 17 1 0.02 0.31 -0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 18 1 -0.01 0.02 -0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 19 1 -0.04 0.05 0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 20 1 0.04 0.05 -0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 21 1 0.01 0.02 0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 22 1 0.07 0.11 -0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 23 1 -0.07 0.11 0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 46 47 48 A A A Frequencies -- 1429.9325 1457.1110 1517.7670 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 3 6 0.04 0.04 0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 4 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 5 1 0.35 -0.18 0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 6 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 7 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 8 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 9 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 10 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 13 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 14 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 15 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 16 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 17 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 18 1 0.00 -0.04 -0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 19 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 20 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 21 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 22 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 23 1 0.01 -0.07 0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 49 50 51 A A A Frequencies -- 1536.8570 1580.6860 1693.7286 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5879 1.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 4 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 5 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 6 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 7 1 0.00 0.00 0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 18 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 19 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 20 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 21 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 22 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 23 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 52 53 54 A A A Frequencies -- 3017.0854 3042.4314 3046.0047 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7854 1.1446 32.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 4 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 6 1 0.00 -0.01 0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 7 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 14 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 19 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 20 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 22 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 23 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 55 56 57 A A A Frequencies -- 3055.9070 3061.7903 3075.8316 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0172 102.5471 88.4868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 2 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 3 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 4 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 5 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 6 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 7 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 14 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 19 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 20 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 21 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 22 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 23 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 58 59 60 A A A Frequencies -- 3093.4930 3098.4093 3100.0046 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4460 68.4000 10.5898 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 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 -0.04 -0.10 6 1 0.00 0.01 -0.03 0.00 -0.02 0.05 0.00 0.04 -0.10 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 13 6 0.04 0.01 0.04 0.02 0.01 0.02 0.00 0.00 0.01 14 6 -0.04 0.01 -0.04 -0.02 0.01 -0.02 0.00 0.00 0.01 15 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 16 1 0.00 -0.01 0.02 0.00 0.03 -0.04 0.00 0.03 -0.03 17 1 0.00 -0.01 -0.02 0.00 0.03 0.04 0.00 -0.03 -0.03 18 1 0.00 0.30 0.01 0.01 -0.63 -0.02 -0.01 0.68 0.02 19 1 0.02 0.08 -0.22 0.00 0.02 -0.05 0.01 0.04 -0.12 20 1 -0.02 0.08 0.22 0.00 0.02 0.05 0.01 -0.04 -0.12 21 1 0.00 0.30 -0.01 -0.01 -0.63 0.02 -0.01 -0.68 0.02 22 1 0.47 -0.21 0.30 0.24 -0.10 0.15 -0.03 0.01 -0.02 23 1 -0.47 -0.21 -0.30 -0.24 -0.10 -0.15 -0.03 -0.01 -0.02 61 62 63 A A A Frequencies -- 3113.2508 3185.5510 3207.6973 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1226 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 11 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 17 1 0.00 0.01 0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 18 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 19 1 0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 22 1 -0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 884.378471552.737221703.80717 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50110 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.05 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.43 4450.84 4457.91 4460.21 4479.27 4583.29 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150370D-76 -76.822840 -176.891127 Total V=0 0.147908D+16 15.169992 34.930198 Vib (Bot) 0.372525D-90 -90.428844 -208.220109 Vib (Bot) 1 0.251040D+01 0.399743 0.920441 Vib (Bot) 2 0.111673D+01 0.047948 0.110405 Vib (Bot) 3 0.891775D+00 -0.049744 -0.114541 Vib (Bot) 4 0.885545D+00 -0.052789 -0.121552 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366427D+02 1.563988 3.601216 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172355D+01 0.236425 0.544389 Vib (V=0) 3 0.152238D+01 0.182523 0.420276 Vib (V=0) 4 0.151695D+01 0.180972 0.416703 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005667 0.000000040 -0.000061259 2 6 -0.000054552 -0.000080632 -0.000014232 3 6 -0.000054533 0.000080667 -0.000014197 4 1 0.000010335 -0.000000007 -0.000002612 5 1 -0.000007981 -0.000006597 0.000004878 6 1 -0.000007976 0.000006602 0.000004876 7 1 0.000015296 -0.000000005 0.000024401 8 8 0.000044592 0.000011971 0.000043242 9 8 0.000044606 -0.000012038 0.000043203 10 6 0.000000961 -0.000042626 0.000020851 11 6 0.000000979 0.000042630 0.000020888 12 6 0.000002372 -0.000023943 -0.000057499 13 6 -0.000011493 -0.000031282 0.000010944 14 6 -0.000011490 0.000031275 0.000010957 15 6 0.000002393 0.000023967 -0.000057457 16 1 0.000001167 0.000010618 0.000005276 17 1 0.000001164 -0.000010629 0.000005273 18 1 0.000002304 0.000014764 0.000005221 19 1 0.000003086 0.000002543 0.000004388 20 1 0.000003087 -0.000002545 0.000004387 21 1 0.000002296 -0.000014770 0.000005208 22 1 0.000009527 -0.000003085 -0.000003371 23 1 0.000009527 0.000003083 -0.000003367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080667 RMS 0.000026421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065202 RMS 0.000011343 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014891 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R2 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R3 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R4 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R5 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R6 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R7 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R8 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R10 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R11 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R15 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R18 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R19 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R23 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R24 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R25 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 A1 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A2 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A3 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A4 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A5 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A6 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A7 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A8 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A9 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A10 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A11 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A12 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A13 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A14 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A15 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A16 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A17 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A18 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A19 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A20 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A21 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A22 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A23 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A24 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A25 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A26 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A27 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A28 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A29 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A30 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A31 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A32 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A35 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A36 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A37 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A38 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A39 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A43 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A44 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A45 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A46 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A47 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A48 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A49 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A50 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 D1 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D2 -2.43387 -0.00001 0.00000 0.00037 0.00037 -2.43351 D3 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D4 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D5 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D6 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D9 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D10 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D13 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D14 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D17 -2.30601 0.00001 0.00000 0.00038 0.00038 -2.30562 D18 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D19 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D20 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D21 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D22 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D23 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D24 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D25 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D26 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D27 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D28 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D29 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D30 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D31 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D32 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D33 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D34 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D35 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D36 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D37 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D38 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D39 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D42 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D45 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D46 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D47 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D48 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D49 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D50 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D51 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D52 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D53 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D54 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D55 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D56 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D57 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D58 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D59 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D60 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D61 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D62 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D63 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D64 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D67 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D68 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D71 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D72 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D75 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D76 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D77 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D78 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D79 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D80 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D81 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D82 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.872399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,12) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3387 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0867 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5573 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0939 -DE/DX = 0.0 ! ! R19 R(13,14) 1.556 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0974 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0941 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5573 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0974 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0941 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0939 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5274 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5274 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8078 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8078 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0348 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,15) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2745 -DE/DX = 0.0 ! ! A11 A(5,2,15) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,15) 113.7505 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,12) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,12) 113.7505 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4404 -DE/DX = 0.0 ! ! A22 A(11,10,16) 124.0474 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.5122 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4404 -DE/DX = 0.0 ! ! A25 A(10,11,17) 124.0474 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.5122 -DE/DX = 0.0 ! ! A27 A(3,12,11) 108.8345 -DE/DX = 0.0 ! ! A28 A(3,12,13) 106.0767 -DE/DX = 0.0 ! ! A29 A(3,12,18) 109.7826 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.2598 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.5824 -DE/DX = 0.0 ! ! A32 A(13,12,18) 111.0691 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.3727 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.5385 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.2239 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.8462 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.98 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.8328 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.3727 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,14,22) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.5385 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.2239 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.8328 -DE/DX = 0.0 ! ! A45 A(2,15,10) 108.8345 -DE/DX = 0.0 ! ! A46 A(2,15,14) 106.0767 -DE/DX = 0.0 ! ! A47 A(2,15,21) 109.7826 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.2598 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.5824 -DE/DX = 0.0 ! ! A50 A(14,15,21) 111.0691 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5667 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4506 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4768 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5668 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4505 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4768 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0455 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -121.496 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0456 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 122.4584 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 121.4959 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -122.4585 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.8629 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1245 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 106.8088 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 54.2165 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -62.068 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 177.8495 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) 177.2901 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 61.0056 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -59.0769 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -62.8135 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -179.098 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 60.8195 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.863 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1246 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -106.8087 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -54.2165 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 62.068 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -177.8494 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -177.2901 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -61.0056 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 59.077 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 62.8135 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 179.0981 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -60.8194 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 179.9499 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -179.9499 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -57.1265 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 57.749 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -179.0751 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 122.8248 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -122.2997 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) 0.8762 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 57.1265 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -57.749 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 179.0751 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -122.8248 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 122.2997 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) -0.8762 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -61.9709 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 59.7006 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 176.3908 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 54.7007 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 176.3722 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -66.9376 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) 178.7878 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -59.5407 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 57.1495 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.8796 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.5731 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.8797 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 118.5472 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.5731 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -118.5473 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 61.9709 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -54.7007 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) -178.7878 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -59.7006 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -176.3722 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 59.5407 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -176.3908 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 66.9376 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:00:08 2018.