Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1696. 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 04-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 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 0.60142 -0.67164 1.46938 C 0.72442 -1.30239 0.09808 C 0.72341 1.30239 0.09982 C 0.60017 0.66968 1.47019 H 0.52322 -1.31123 2.33386 H 0.52306 1.3081 2.33563 C -0.42764 -0.77898 -0.80284 H -0.40479 -1.23239 -1.81149 C -0.42798 0.77975 -0.8021 H -0.40468 1.23422 -1.81027 H 0.70605 2.40845 0.14643 H 0.70741 -2.40849 0.14289 C 2.03987 0.77407 -0.53611 H 2.15568 1.16687 -1.56004 H 2.9013 1.15673 0.03948 C 2.04042 -0.77248 -0.53709 H 2.15684 -1.16397 -1.56142 H 2.902 -1.15518 0.03833 O -1.72225 -1.15224 -0.28345 O -1.72317 1.15194 -0.28329 C -2.32534 -0.00034 0.33538 H -3.38839 -0.00092 0.0598 H -2.10682 -0.00021 1.41245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3413 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5533 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5544 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,9) 1.5532 estimate D2E/DX2 ! ! R9 R(3,11) 1.1072 estimate D2E/DX2 ! ! R10 R(3,13) 1.5545 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1061 estimate D2E/DX2 ! ! R13 R(7,9) 1.5587 estimate D2E/DX2 ! ! R14 R(7,19) 1.444 estimate D2E/DX2 ! ! R15 R(9,10) 1.1061 estimate D2E/DX2 ! ! R16 R(9,20) 1.444 estimate D2E/DX2 ! ! R17 R(13,14) 1.1028 estimate D2E/DX2 ! ! R18 R(13,15) 1.1044 estimate D2E/DX2 ! ! R19 R(13,16) 1.5465 estimate D2E/DX2 ! ! R20 R(16,17) 1.1028 estimate D2E/DX2 ! ! R21 R(16,18) 1.1045 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.4398 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.653 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.002 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.345 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9413 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2229 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2652 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4088 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0243 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.7248 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9385 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2103 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2832 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4251 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0138 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7163 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6562 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3461 estimate D2E/DX2 ! ! A18 A(3,4,6) 118.9976 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.0511 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6845 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6675 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2275 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.92 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9591 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6712 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0495 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6878 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2321 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9578 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.9132 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3467 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2426 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9024 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1752 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.828 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.275 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8983 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3604 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2334 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8328 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2699 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1752 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8621 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8579 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2821 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2866 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7541 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3035 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7467 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0019 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6411 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.2208 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.707 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.2637 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.684 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3882 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0595 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.9517 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9561 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.1517 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2626 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7756 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1449 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.5978 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4403 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5198 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.5847 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.3772 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.2977 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7591 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.29 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.339 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5312 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.9997 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3707 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1382 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3309 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0401 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.732 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3673 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.3221 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7772 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6118 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.2889 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.755 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2888 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1677 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4128 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.631 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.4901 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.4121 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.5441 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.3347 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2564 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3749 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7379 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.9659 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3346 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5526 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3732 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9954 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1082 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0264 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7072 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.1404 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7696 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.036 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1164 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.0712 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1951 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0427 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.9196 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1052 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8517 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.8414 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.9238 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.1788 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0013 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2524 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.4721 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2321 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.019 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2945 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.492 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2569 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0186 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.4297 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9754 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.1826 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.4586 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.9927 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.1586 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 0.601422 -0.671641 1.469376 2 6 0 0.724424 -1.302389 0.098084 3 6 0 0.723407 1.302391 0.099822 4 6 0 0.600167 0.669683 1.470185 5 1 0 0.523221 -1.311225 2.333857 6 1 0 0.523062 1.308095 2.335630 7 6 0 -0.427644 -0.778976 -0.802842 8 1 0 -0.404788 -1.232394 -1.811490 9 6 0 -0.427978 0.779747 -0.802099 10 1 0 -0.404684 1.234221 -1.810271 11 1 0 0.706046 2.408450 0.146426 12 1 0 0.707405 -2.408488 0.142894 13 6 0 2.039871 0.774069 -0.536107 14 1 0 2.155676 1.166874 -1.560039 15 1 0 2.901299 1.156728 0.039482 16 6 0 2.040422 -0.772478 -0.537092 17 1 0 2.156839 -1.163971 -1.561423 18 1 0 2.902000 -1.155179 0.038333 19 8 0 -1.722248 -1.152236 -0.283445 20 8 0 -1.723174 1.151937 -0.283294 21 6 0 -2.325338 -0.000337 0.335382 22 1 0 -3.388392 -0.000918 0.059797 23 1 0 -2.106821 -0.000212 1.412453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514402 0.000000 3 C 2.405693 2.604781 0.000000 4 C 1.341325 2.405654 1.514398 0.000000 5 H 1.078198 2.244826 3.444122 2.162371 0.000000 6 H 2.162381 3.444094 2.244774 1.078198 2.619321 7 C 2.496692 1.553348 2.543975 2.884729 3.320589 8 H 3.477209 2.219570 3.369135 3.923929 4.248684 9 C 2.885445 2.544337 1.553160 2.496492 3.887308 10 H 3.924365 3.369138 2.219390 3.477042 4.951172 11 H 3.353819 3.711199 1.107177 2.187889 4.319058 12 H 2.188018 1.107137 3.711163 3.353854 2.457281 13 C 2.860275 2.538558 1.554544 2.471609 3.858157 14 H 3.869522 3.300775 2.196565 3.442247 4.895744 15 H 3.267562 3.284734 2.183592 2.753059 4.124343 16 C 2.471195 1.554382 2.538753 2.860651 3.291579 17 H 3.442013 2.196574 3.301122 3.869905 4.226535 18 H 2.752154 2.183364 3.284768 3.267837 3.309437 19 O 2.950050 2.480789 3.486161 3.433398 3.452199 20 O 3.435264 3.487105 2.480962 2.950453 4.238271 21 C 3.209753 3.324560 3.323768 3.208627 3.718416 22 H 4.284320 4.313994 4.313596 4.283399 4.710517 23 H 2.790813 3.382186 3.380823 2.789243 3.079750 6 7 8 9 10 6 H 0.000000 7 C 3.887122 0.000000 8 H 4.951121 1.106111 0.000000 9 C 3.320990 1.558723 2.251248 0.000000 10 H 4.249078 2.251311 2.466615 1.106119 0.000000 11 H 2.457006 3.513694 4.280553 2.199633 2.537952 12 H 4.319151 2.199560 2.537674 3.513823 4.280295 13 C 3.291317 2.927751 3.410110 2.482149 2.794831 14 H 4.226300 3.321629 3.517910 2.720222 2.573440 15 H 3.309263 3.941868 4.479309 3.454629 3.789078 16 C 3.857939 2.482341 2.795472 2.927905 3.409746 17 H 4.895647 2.720886 2.574713 3.322031 3.517762 18 H 4.123668 3.454799 3.789809 3.941956 4.478920 19 O 4.237240 1.443986 2.019170 2.382582 3.124476 20 O 3.453799 2.382594 3.123869 1.444028 2.019120 21 C 3.718383 2.345863 3.132976 2.345713 3.133189 22 H 4.710881 3.180495 3.730971 3.180622 3.731653 23 H 3.078995 2.886805 3.848246 2.886363 3.847992 11 12 13 14 15 11 H 0.000000 12 H 4.816939 0.000000 13 C 2.217237 3.516415 0.000000 14 H 2.560266 4.216715 1.102789 0.000000 15 H 2.529304 4.187437 1.104440 1.764801 0.000000 16 C 3.516541 2.217170 1.546547 2.195630 2.189836 17 H 4.217077 2.560152 2.195667 2.330846 2.915949 18 H 4.187284 2.529420 2.189805 2.916114 2.311907 19 O 4.331268 2.768239 4.234150 4.695344 5.178106 20 O 2.768500 4.331971 3.790410 4.083599 4.635726 21 C 3.876499 3.877341 4.518213 5.003448 5.361352 22 H 4.751524 4.751721 5.515591 5.892733 6.395371 23 H 3.913655 3.915538 4.646660 5.326038 5.320228 16 17 18 19 20 16 C 0.000000 17 H 1.102757 0.000000 18 H 1.104487 1.764812 0.000000 19 O 3.790282 4.084199 4.635431 0.000000 20 O 4.234671 4.695907 5.178655 2.304173 0.000000 21 C 4.518548 5.004181 5.361619 1.439978 1.439825 22 H 5.515759 5.893270 6.395452 2.054114 2.054200 23 H 4.647230 5.327013 5.320756 2.085935 2.085711 21 22 23 21 C 0.000000 22 H 1.098195 0.000000 23 H 1.099014 1.863358 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601422 -0.671641 1.469376 2 6 0 0.724424 -1.302389 0.098084 3 6 0 0.723407 1.302391 0.099822 4 6 0 0.600167 0.669683 1.470185 5 1 0 0.523221 -1.311225 2.333857 6 1 0 0.523062 1.308095 2.335630 7 6 0 -0.427644 -0.778976 -0.802842 8 1 0 -0.404788 -1.232394 -1.811490 9 6 0 -0.427978 0.779747 -0.802099 10 1 0 -0.404684 1.234221 -1.810271 11 1 0 0.706046 2.408450 0.146426 12 1 0 0.707405 -2.408488 0.142894 13 6 0 2.039871 0.774069 -0.536107 14 1 0 2.155676 1.166874 -1.560039 15 1 0 2.901299 1.156728 0.039482 16 6 0 2.040422 -0.772478 -0.537092 17 1 0 2.156839 -1.163971 -1.561423 18 1 0 2.902000 -1.155179 0.038333 19 8 0 -1.722248 -1.152236 -0.283445 20 8 0 -1.723174 1.151937 -0.283294 21 6 0 -2.325338 -0.000337 0.335382 22 1 0 -3.388392 -0.000918 0.059797 23 1 0 -2.106821 -0.000212 1.412453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269007 1.1690386 1.0616178 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.136522655026 -1.269217708334 2.776718433644 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.136522655026 -1.269217708334 2.776718433644 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.136522655026 -1.269217708334 2.776718433644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.136522655026 -1.269217708334 2.776718433644 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.368962654876 -2.461158705520 0.185352105427 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.368962654876 -2.461158705520 0.185352105427 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.368962654876 -2.461158705520 0.185352105427 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.368962654876 -2.461158705520 0.185352105427 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.367041191372 2.461162131049 0.188636449446 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.367041191372 2.461162131049 0.188636449446 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.367041191372 2.461162131049 0.188636449446 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.367041191372 2.461162131049 0.188636449446 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134151248516 1.265517307320 2.778247222085 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.134151248516 1.265517307320 2.778247222085 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.134151248516 1.265517307320 2.778247222085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134151248516 1.265517307320 2.778247222085 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.988744086444 -2.477856295661 4.410350770727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.988744086444 -2.477856295661 4.410350770727 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.988444010129 2.471941158752 4.413701255161 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.988444010129 2.471941158752 4.413701255161 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.808130273625 -1.472051309531 -1.517151300569 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.808130273625 -1.472051309531 -1.517151300569 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.808130273625 -1.472051309531 -1.517151300569 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.808130273625 -1.472051309531 -1.517151300569 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.764938760667 -2.328887156656 -3.423219785052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.764938760667 -2.328887156656 -3.423219785052 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.808761209986 1.473508277549 -1.515747234052 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.808761209986 1.473508277549 -1.515747234052 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.808761209986 1.473508277549 -1.515747234052 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.808761209986 1.473508277549 -1.515747234052 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.764741861754 2.332339668596 -3.420916208896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.764741861754 2.332339668596 -3.420916208896 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.334233820723 4.551310730449 0.276705246143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.334233820723 4.551310730449 0.276705246143 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.336801241070 -4.551382888844 0.270030733442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.336801241070 -4.551382888844 0.270030733442 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.854797536484 1.462778044988 -1.013095200514 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.854797536484 1.462778044988 -1.013095200514 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.854797536484 1.462778044988 -1.013095200514 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.854797536484 1.462778044988 -1.013095200514 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 4.073637329809 2.205071901367 -2.948046259212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 4.073637329809 2.205071901367 -2.948046259212 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.482660596679 2.185898628965 0.074610374588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.482660596679 2.185898628965 0.074610374588 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.855838545229 -1.459772236730 -1.014956580755 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.855838545229 -1.459772236730 -1.014956580755 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.855838545229 -1.459772236730 -1.014956580755 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.855838545229 -1.459772236730 -1.014956580755 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 4.075834734130 -2.199586807012 -2.950661640180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 4.075834734130 -2.199586807012 -2.950661640180 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.483984950347 -2.182972445841 0.072439079261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.483984950347 -2.182972445841 0.072439079261 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.254577339759 -2.177410293064 -0.535633216327 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.254577339759 -2.177410293064 -0.535633216327 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.254577339759 -2.177410293064 -0.535633216327 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.254577339759 -2.177410293064 -0.535633216327 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.256326882959 2.176845639863 -0.535347867681 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.256326882959 2.176845639863 -0.535347867681 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.256326882959 2.176845639863 -0.535347867681 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.256326882959 2.176845639863 -0.535347867681 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.394252101669 -0.000636560491 0.633780337308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.394252101669 -0.000636560491 0.633780337308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.394252101669 -0.000636560491 0.633780337308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.394252101669 -0.000636560491 0.633780337308 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.403133026225 -0.001734333036 0.113000160977 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 -6.403133026225 -0.001734333036 0.113000160977 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.981314816271 -0.000400377272 2.669149552982 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 -3.981314816271 -0.000400377272 2.669149552982 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 673.4061314125 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580908329 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -19.14339 -10.27060 -10.23982 -10.23964 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18921 -10.18902 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06228 -0.97503 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63568 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52571 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46110 -0.43034 -0.42450 -0.41247 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37524 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30441 -0.26335 -0.25405 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07640 0.09037 0.11843 0.12093 Alpha virt. eigenvalues -- 0.13808 0.13863 0.14089 0.15925 0.16033 Alpha virt. eigenvalues -- 0.16432 0.18112 0.18347 0.19328 0.20300 Alpha virt. eigenvalues -- 0.20975 0.22029 0.22513 0.23270 0.23915 Alpha virt. eigenvalues -- 0.25363 0.28707 0.30583 0.34320 0.40800 Alpha virt. eigenvalues -- 0.41239 0.48274 0.50695 0.52660 0.53344 Alpha virt. eigenvalues -- 0.53518 0.56053 0.56511 0.58068 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61550 0.63636 0.64231 0.65557 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70675 0.73104 0.74873 Alpha virt. eigenvalues -- 0.79249 0.80417 0.81913 0.82141 0.84073 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85276 0.85967 0.86769 Alpha virt. eigenvalues -- 0.88538 0.89104 0.90077 0.91513 0.93340 Alpha virt. eigenvalues -- 0.94733 0.95282 0.97228 0.98335 1.01654 Alpha virt. eigenvalues -- 1.06265 1.10886 1.11572 1.14437 1.17305 Alpha virt. eigenvalues -- 1.19059 1.21375 1.26276 1.28297 1.30344 Alpha virt. eigenvalues -- 1.39409 1.39425 1.47799 1.48991 1.50916 Alpha virt. eigenvalues -- 1.58527 1.62197 1.64340 1.68469 1.70457 Alpha virt. eigenvalues -- 1.70812 1.71068 1.74902 1.75310 1.76022 Alpha virt. eigenvalues -- 1.80417 1.82728 1.83036 1.86327 1.86749 Alpha virt. eigenvalues -- 1.92175 1.95439 1.96247 1.96582 1.98465 Alpha virt. eigenvalues -- 2.02640 2.03325 2.05957 2.06126 2.10105 Alpha virt. eigenvalues -- 2.10357 2.13518 2.20954 2.22001 2.22744 Alpha virt. eigenvalues -- 2.24043 2.27073 2.29010 2.30063 2.36061 Alpha virt. eigenvalues -- 2.39377 2.40473 2.43589 2.43885 2.46797 Alpha virt. eigenvalues -- 2.47790 2.54225 2.59408 2.61442 2.65747 Alpha virt. eigenvalues -- 2.66302 2.69371 2.69576 2.70086 2.74810 Alpha virt. eigenvalues -- 2.77581 2.84215 2.86885 2.89202 2.92718 Alpha virt. eigenvalues -- 2.97421 3.13475 4.00066 4.17366 4.18047 Alpha virt. eigenvalues -- 4.26867 4.30012 4.42951 4.43200 4.56435 Alpha virt. eigenvalues -- 4.56630 4.71908 4.98230 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14339 -10.27060 -10.23982 -10.23964 1 1 C 1S -0.00002 0.00000 -0.00006 -0.00012 -0.00021 2 2S -0.00005 -0.00004 -0.00013 -0.00026 -0.00058 3 2PX 0.00001 -0.00004 0.00006 0.00001 -0.00004 4 2PY -0.00002 -0.00004 -0.00004 -0.00007 0.00006 5 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00025 6 3S 0.00028 0.00007 0.00100 -0.00011 0.00294 7 3PX -0.00004 0.00000 -0.00005 0.00002 -0.00005 8 3PY 0.00009 0.00001 -0.00011 0.00038 0.00227 9 3PZ -0.00015 -0.00012 -0.00052 -0.00036 -0.00103 10 4XX -0.00004 0.00002 -0.00011 -0.00009 -0.00017 11 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 12 4ZZ -0.00002 0.00002 -0.00002 -0.00008 -0.00015 13 4XY -0.00001 0.00002 0.00001 -0.00006 -0.00009 14 4XZ 0.00000 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00007 16 2 C 1S 0.00000 0.00002 0.00005 0.00131 0.00135 17 2S 0.00000 0.00009 0.00020 -0.00023 -0.00047 18 2PX 0.00000 -0.00007 0.00003 0.00007 -0.00021 19 2PY -0.00001 0.00002 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 21 3S -0.00013 0.00006 -0.00134 0.00332 0.00614 22 3PX 0.00005 0.00039 0.00021 -0.00176 -0.00279 23 3PY -0.00008 -0.00014 -0.00074 0.00046 0.00164 24 3PZ -0.00010 -0.00024 -0.00046 -0.00054 -0.00020 25 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 26 4YY -0.00001 0.00003 0.00002 -0.00012 -0.00021 27 4ZZ 0.00000 0.00003 0.00004 -0.00024 -0.00026 28 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00008 29 4XZ 0.00001 -0.00001 0.00003 -0.00006 -0.00007 30 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 31 3 C 1S 0.00002 0.00000 0.00005 0.00137 -0.00130 32 2S 0.00009 0.00001 0.00020 -0.00024 0.00046 33 2PX -0.00007 -0.00001 0.00003 0.00007 0.00021 34 2PY -0.00002 0.00001 -0.00003 0.00004 -0.00002 35 2PZ 0.00002 0.00000 0.00000 -0.00002 0.00030 36 3S 0.00008 -0.00012 -0.00136 0.00354 -0.00601 37 3PX 0.00038 0.00011 0.00021 -0.00186 0.00273 38 3PY 0.00012 0.00011 0.00075 -0.00051 0.00162 39 3PZ -0.00022 -0.00013 -0.00046 -0.00055 0.00019 40 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00012 41 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00020 42 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00025 43 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00008 44 4XZ -0.00002 0.00001 0.00003 -0.00006 0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S 0.00000 -0.00002 -0.00006 -0.00012 0.00020 47 2S -0.00003 -0.00006 -0.00013 -0.00028 0.00057 48 2PX -0.00004 0.00001 0.00006 0.00000 0.00004 49 2PY 0.00003 0.00003 0.00004 0.00007 0.00006 50 2PZ -0.00002 0.00002 0.00002 0.00017 -0.00024 51 3S 0.00003 0.00029 0.00101 0.00002 -0.00293 52 3PX 0.00000 -0.00004 -0.00004 0.00002 0.00005 53 3PY 0.00001 -0.00010 0.00010 -0.00048 0.00225 54 3PZ -0.00010 -0.00017 -0.00053 -0.00041 0.00102 55 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 56 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 57 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 58 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00008 59 4XZ 0.00002 0.00001 -0.00001 0.00008 -0.00011 60 4YZ -0.00001 0.00000 -0.00003 -0.00003 -0.00008 61 5 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 62 2S 0.00005 0.00007 -0.00001 0.00025 0.00062 63 6 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 64 2S 0.00006 0.00006 0.00000 0.00029 -0.00061 65 7 C 1S -0.00001 0.00000 -0.00021 0.68870 0.71586 66 2S 0.00002 0.00016 -0.00042 0.03436 0.03710 67 2PX 0.00006 -0.00031 0.00001 -0.00037 -0.00026 68 2PY 0.00001 -0.00013 -0.00015 0.00010 -0.00003 69 2PZ -0.00003 0.00011 -0.00003 0.00038 0.00046 70 3S 0.00044 -0.00185 0.00126 -0.01015 -0.02577 71 3PX -0.00054 0.00140 -0.00063 -0.00022 0.00000 72 3PY 0.00004 0.00046 0.00048 0.00082 -0.00483 73 3PZ 0.00026 -0.00030 0.00087 -0.00150 -0.00473 74 4XX -0.00006 0.00023 0.00008 -0.00602 -0.00597 75 4YY -0.00007 0.00007 -0.00008 -0.00628 -0.00589 76 4ZZ -0.00002 0.00005 -0.00008 -0.00596 -0.00581 77 4XY 0.00000 0.00010 -0.00004 0.00005 -0.00001 78 4XZ 0.00001 -0.00008 -0.00013 -0.00006 -0.00004 79 4YZ -0.00001 -0.00005 0.00001 0.00012 -0.00001 80 8 H 1S 0.00000 0.00011 0.00005 -0.00020 0.00013 81 2S 0.00007 0.00008 0.00024 0.00148 0.00100 82 9 C 1S 0.00000 -0.00001 -0.00021 0.71551 -0.68906 83 2S 0.00016 0.00005 -0.00042 0.03575 -0.03576 84 2PX -0.00031 0.00001 0.00001 -0.00037 0.00024 85 2PY 0.00013 0.00001 0.00015 -0.00010 -0.00003 86 2PZ 0.00012 -0.00002 -0.00003 0.00039 -0.00045 87 3S -0.00190 0.00016 0.00127 -0.01113 0.02536 88 3PX 0.00147 -0.00032 -0.00063 -0.00022 -0.00001 89 3PY -0.00045 -0.00011 -0.00049 -0.00063 -0.00486 90 3PZ -0.00033 0.00022 0.00088 -0.00168 0.00466 91 4XX 0.00024 -0.00003 0.00008 -0.00624 0.00573 92 4YY 0.00008 -0.00005 -0.00008 -0.00650 0.00565 93 4ZZ 0.00005 -0.00001 -0.00008 -0.00618 0.00557 94 4XY -0.00010 -0.00002 0.00004 -0.00005 -0.00001 95 4XZ -0.00008 0.00000 -0.00013 -0.00006 0.00004 96 4YZ 0.00005 0.00002 -0.00001 -0.00012 -0.00001 97 10 H 1S 0.00011 0.00001 0.00005 -0.00019 -0.00013 98 2S 0.00007 0.00008 0.00024 0.00152 -0.00095 99 11 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 100 2S -0.00006 -0.00003 -0.00021 0.00004 -0.00002 101 12 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00015 102 2S -0.00002 -0.00006 -0.00021 0.00005 0.00002 103 13 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 104 2S 0.00014 0.00000 -0.00005 -0.00017 0.00019 105 2PX -0.00004 0.00000 -0.00001 0.00011 -0.00014 106 2PY -0.00001 -0.00002 0.00002 0.00002 0.00004 107 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 108 3S -0.00081 0.00007 0.00020 0.00046 -0.00042 109 3PX 0.00050 -0.00009 -0.00024 -0.00042 0.00082 110 3PY 0.00001 -0.00011 -0.00011 0.00010 -0.00040 111 3PZ 0.00010 -0.00006 -0.00002 -0.00041 0.00079 112 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 113 4YY 0.00005 0.00001 -0.00002 -0.00005 0.00008 114 4ZZ 0.00006 0.00001 -0.00001 -0.00005 0.00008 115 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00003 116 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 117 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 118 14 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 119 2S 0.00005 0.00000 0.00000 -0.00037 0.00048 120 15 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 121 2S -0.00014 0.00004 0.00009 0.00042 -0.00059 122 16 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 123 2S -0.00002 0.00014 -0.00005 -0.00016 -0.00019 124 2PX 0.00001 -0.00004 0.00000 0.00010 0.00014 125 2PY 0.00002 0.00001 -0.00002 -0.00002 0.00004 126 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 127 3S 0.00019 -0.00079 0.00020 0.00044 0.00043 128 3PX -0.00016 0.00048 -0.00024 -0.00039 -0.00083 129 3PY 0.00011 0.00000 0.00011 -0.00008 -0.00040 130 3PZ -0.00008 0.00009 -0.00002 -0.00038 -0.00081 131 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 132 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 133 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 134 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 135 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00006 136 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 137 17 H 1S -0.00002 0.00007 -0.00003 -0.00005 -0.00010 138 2S -0.00001 0.00005 0.00000 -0.00035 -0.00050 139 18 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 140 2S 0.00006 -0.00013 0.00009 0.00040 0.00060 141 19 O 1S -0.07641 0.98977 -0.00010 -0.00006 -0.00019 142 2S -0.00193 0.02563 -0.00015 -0.00011 -0.00066 143 2PX -0.00003 0.00034 0.00009 -0.00008 -0.00006 144 2PY -0.00008 0.00078 -0.00002 0.00000 -0.00002 145 2PZ 0.00000 0.00012 -0.00005 0.00006 -0.00001 146 3S -0.00103 0.01309 0.00201 0.00111 0.00550 147 3PX -0.00015 0.00037 -0.00064 0.00057 0.00152 148 3PY 0.00010 0.00044 0.00003 -0.00035 0.00063 149 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00001 150 4XX 0.00065 -0.00820 -0.00025 -0.00035 -0.00056 151 4YY 0.00058 -0.00825 -0.00052 -0.00003 -0.00049 152 4ZZ 0.00064 -0.00818 -0.00010 -0.00016 -0.00041 153 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 154 4XZ 0.00002 0.00003 0.00016 0.00019 0.00027 155 4YZ 0.00001 -0.00003 -0.00023 0.00000 0.00009 156 20 O 1S 0.98977 0.07642 -0.00010 -0.00007 0.00018 157 2S 0.02563 0.00202 -0.00015 -0.00013 0.00066 158 2PX 0.00034 0.00003 0.00009 -0.00008 0.00005 159 2PY -0.00078 -0.00004 0.00002 0.00000 -0.00002 160 2PZ 0.00011 0.00002 -0.00005 0.00006 0.00001 161 3S 0.01309 0.00099 0.00201 0.00132 -0.00546 162 3PX 0.00039 -0.00009 -0.00064 0.00063 -0.00150 163 3PY -0.00042 -0.00017 -0.00003 0.00033 0.00064 164 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 165 4XX -0.00820 -0.00062 -0.00025 -0.00037 0.00055 166 4YY -0.00824 -0.00069 -0.00052 -0.00005 0.00048 167 4ZZ -0.00818 -0.00062 -0.00010 -0.00018 0.00040 168 4XY 0.00000 0.00001 -0.00015 0.00008 -0.00009 169 4XZ 0.00003 0.00003 0.00016 0.00020 -0.00026 170 4YZ 0.00003 0.00000 0.00023 0.00000 0.00009 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00022 0.00025 0.04861 -0.00070 -0.00001 173 2PX 0.00011 0.00013 0.00070 -0.00006 0.00000 174 2PY 0.00031 -0.00027 0.00000 0.00000 0.00018 175 2PZ -0.00014 -0.00016 -0.00055 -0.00008 0.00000 176 3S -0.00191 -0.00223 -0.01442 0.00287 0.00005 177 3PX -0.00037 -0.00043 -0.00115 0.00176 0.00003 178 3PY -0.00084 0.00072 0.00000 0.00000 0.00002 179 3PZ 0.00051 0.00060 0.00023 -0.00023 -0.00001 180 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 181 4YY 0.00027 0.00031 -0.00876 -0.00007 0.00000 182 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 183 4XY 0.00011 -0.00009 0.00000 0.00000 0.00001 184 4XZ -0.00006 -0.00007 0.00003 -0.00019 0.00000 185 4YZ -0.00014 0.00012 0.00000 0.00000 0.00002 186 22 H 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0.00005 -0.00003 -0.00014 16 2 C 1S -0.58992 0.79908 -0.01183 -0.01251 -0.00837 17 2S -0.03222 0.04076 -0.00071 -0.00076 -0.00038 18 2PX -0.00010 0.00003 -0.00008 0.00010 0.00003 19 2PY -0.00079 0.00035 -0.00002 0.00002 0.00002 20 2PZ 0.00004 0.00001 0.00002 -0.00014 -0.00006 21 3S 0.02761 -0.01915 0.00246 0.00363 0.00122 22 3PX -0.00059 0.00038 0.00116 0.00122 -0.00032 23 3PY 0.00953 -0.00276 0.00000 0.00031 0.00000 24 3PZ -0.00006 0.00000 -0.00062 -0.00061 0.00120 25 4XX 0.00481 -0.00710 -0.00010 -0.00008 -0.00001 26 4YY 0.00459 -0.00678 0.00005 -0.00003 0.00010 27 4ZZ 0.00471 -0.00703 -0.00005 -0.00003 -0.00014 28 4XY -0.00005 0.00003 -0.00004 -0.00005 -0.00002 29 4XZ 0.00001 0.00000 0.00006 0.00008 0.00000 30 4YZ 0.00004 -0.00002 0.00001 0.00001 -0.00003 31 3 C 1S 0.79951 0.58934 -0.01270 0.01162 -0.00834 32 2S 0.04282 0.02943 -0.00076 0.00070 -0.00038 33 2PX 0.00011 -0.00001 -0.00007 -0.00011 0.00003 34 2PY -0.00086 -0.00010 0.00002 0.00002 -0.00002 35 2PZ -0.00004 0.00002 0.00001 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0.68502 107 2PZ 0.71114 108 3S 0.59791 109 3PX 0.29527 110 3PY 0.27091 111 3PZ 0.32294 112 4XX 0.00115 113 4YY -0.00241 114 4ZZ 0.00517 115 4XY 0.00705 116 4XZ 0.00730 117 4YZ 0.00694 118 14 H 1S 0.52932 119 2S 0.33569 120 15 H 1S 0.52800 121 2S 0.32798 122 16 C 1S 1.99223 123 2S 0.67954 124 2PX 0.69437 125 2PY 0.68499 126 2PZ 0.71118 127 3S 0.59787 128 3PX 0.29528 129 3PY 0.27085 130 3PZ 0.32299 131 4XX 0.00115 132 4YY -0.00241 133 4ZZ 0.00519 134 4XY 0.00706 135 4XZ 0.00730 136 4YZ 0.00692 137 17 H 1S 0.52932 138 2S 0.33567 139 18 H 1S 0.52799 140 2S 0.32800 141 19 O 1S 1.99239 142 2S 0.89556 143 2PX 0.87880 144 2PY 0.95695 145 2PZ 1.06400 146 3S 1.03004 147 3PX 0.48980 148 3PY 0.57321 149 3PZ 0.63213 150 4XX 0.00532 151 4YY -0.00318 152 4ZZ -0.01072 153 4XY 0.00716 154 4XZ 0.00326 155 4YZ 0.00529 156 20 O 1S 1.99239 157 2S 0.89556 158 2PX 0.87871 159 2PY 0.95695 160 2PZ 1.06412 161 3S 1.03000 162 3PX 0.48975 163 3PY 0.57311 164 3PZ 0.63223 165 4XX 0.00533 166 4YY -0.00317 167 4ZZ -0.01073 168 4XY 0.00715 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71261 173 2PX 0.71784 174 2PY 0.52616 175 2PZ 0.72057 176 3S 0.46061 177 3PX 0.23981 178 3PY 0.11449 179 3PZ 0.23539 180 4XX 0.01269 181 4YY 0.00215 182 4ZZ 0.01380 183 4XY 0.01653 184 4XZ 0.00731 185 4YZ 0.01948 186 22 H 1S 0.53927 187 2S 0.31524 188 23 H 1S 0.53953 189 2S 0.32551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947575 0.358566 -0.042514 0.660076 0.369095 -0.046774 2 C 0.358566 5.078277 0.006072 -0.042512 -0.044142 0.005175 3 C -0.042514 0.006072 5.078286 0.358633 0.005173 -0.044154 4 C 0.660076 -0.042512 0.358633 4.947628 -0.046762 0.369112 5 H 0.369095 -0.044142 0.005173 -0.046762 0.589116 -0.006059 6 H -0.046774 0.005175 -0.044154 0.369112 -0.006059 0.589158 7 C -0.026582 0.340690 -0.047105 -0.027313 0.002315 0.000099 8 H 0.005472 -0.057028 0.002817 0.000677 -0.000168 0.000017 9 C -0.027386 -0.047052 0.340536 -0.026528 0.000099 0.002324 10 H 0.000679 0.002809 -0.057034 0.005467 0.000017 -0.000168 11 H 0.005952 0.000119 0.369017 -0.036223 -0.000128 -0.005901 12 H -0.036202 0.369023 0.000119 0.005948 -0.005896 -0.000128 13 C -0.031451 -0.043332 0.324360 -0.031825 -0.000073 0.003125 14 H 0.000988 0.001163 -0.035469 0.005334 0.000019 -0.000189 15 H 0.002182 0.001586 -0.025615 -0.004816 -0.000019 0.000596 16 C -0.031739 0.324253 -0.043264 -0.031532 0.003131 -0.000075 17 H 0.005330 -0.035445 0.001161 0.000992 -0.000189 0.000019 18 H -0.004841 -0.025622 0.001583 0.002187 0.000595 -0.000019 19 O 0.005853 -0.050837 0.000018 -0.001085 0.000197 -0.000030 20 O -0.001080 0.000037 -0.050808 0.005836 -0.000030 0.000196 21 C -0.000451 -0.000429 -0.000445 -0.000442 -0.000156 -0.000157 22 H 0.000436 -0.000393 -0.000392 0.000435 -0.000003 -0.000003 23 H 0.001973 0.002875 0.002881 0.002002 0.000417 0.000419 7 8 9 10 11 12 1 C -0.026582 0.005472 -0.027386 0.000679 0.005952 -0.036202 2 C 0.340690 -0.057028 -0.047052 0.002809 0.000119 0.369023 3 C -0.047105 0.002817 0.340536 -0.057034 0.369017 0.000119 4 C -0.027313 0.000677 -0.026528 0.005467 -0.036223 0.005948 5 H 0.002315 -0.000168 0.000099 0.000017 -0.000128 -0.005896 6 H 0.000099 0.000017 0.002324 -0.000168 -0.005901 -0.000128 7 C 4.900746 0.365929 0.324463 -0.032270 0.005013 -0.035649 8 H 0.365929 0.615840 -0.032291 -0.004915 -0.000146 -0.003871 9 C 0.324463 -0.032291 4.900791 0.365948 -0.035661 0.005010 10 H -0.032270 -0.004915 0.365948 0.615788 -0.003867 -0.000146 11 H 0.005013 -0.000146 -0.035661 -0.003867 0.605012 0.000002 12 H -0.035649 -0.003871 0.005010 -0.000146 0.000002 0.604980 13 C -0.015267 0.000282 -0.036223 0.000317 -0.035457 0.005142 14 H 0.001408 -0.000351 -0.004653 0.005110 -0.001908 -0.000145 15 H 0.000211 0.000020 0.003855 -0.000217 -0.002449 -0.000131 16 C -0.036232 0.000333 -0.015257 0.000281 0.005140 -0.035470 17 H -0.004651 0.005099 0.001407 -0.000351 -0.000145 -0.001911 18 H 0.003857 -0.000217 0.000211 0.000020 -0.000131 -0.002445 19 O 0.239128 -0.042965 -0.036102 0.002224 -0.000059 0.000564 20 O -0.036133 0.002222 0.239173 -0.042959 0.000565 -0.000059 21 C -0.054783 0.006334 -0.054770 0.006338 -0.000358 -0.000358 22 H 0.003500 0.000139 0.003507 0.000138 -0.000002 -0.000002 23 H 0.000783 -0.000474 0.000759 -0.000474 0.000106 0.000105 13 14 15 16 17 18 1 C -0.031451 0.000988 0.002182 -0.031739 0.005330 -0.004841 2 C -0.043332 0.001163 0.001586 0.324253 -0.035445 -0.025622 3 C 0.324360 -0.035469 -0.025615 -0.043264 0.001161 0.001583 4 C -0.031825 0.005334 -0.004816 -0.031532 0.000992 0.002187 5 H -0.000073 0.000019 -0.000019 0.003131 -0.000189 0.000595 6 H 0.003125 -0.000189 0.000596 -0.000075 0.000019 -0.000019 7 C -0.015267 0.001408 0.000211 -0.036232 -0.004651 0.003857 8 H 0.000282 -0.000351 0.000020 0.000333 0.005099 -0.000217 9 C -0.036223 -0.004653 0.003855 -0.015257 0.001407 0.000211 10 H 0.000317 0.005110 -0.000217 0.000281 -0.000351 0.000020 11 H -0.035457 -0.001908 -0.002449 0.005140 -0.000145 -0.000131 12 H 0.005142 -0.000145 -0.000131 -0.035470 -0.001911 -0.002445 13 C 5.119550 0.360641 0.365773 0.350664 -0.033256 -0.031500 14 H 0.360641 0.608077 -0.037346 -0.033271 -0.008947 0.004491 15 H 0.365773 -0.037346 0.590313 -0.031492 0.004490 -0.010911 16 C 0.350664 -0.033271 -0.031492 5.119599 0.360629 0.365771 17 H -0.033256 -0.008947 0.004490 0.360629 0.608067 -0.037348 18 H -0.031500 0.004491 -0.010911 0.365771 -0.037348 0.590360 19 O 0.000217 0.000001 0.000001 0.002986 0.000057 -0.000063 20 O 0.002984 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005853 -0.001080 -0.000451 0.000436 0.001973 2 C -0.050837 0.000037 -0.000429 -0.000393 0.002875 3 C 0.000018 -0.050808 -0.000445 -0.000392 0.002881 4 C -0.001085 0.005836 -0.000442 0.000435 0.002002 5 H 0.000197 -0.000030 -0.000156 -0.000003 0.000417 6 H -0.000030 0.000196 -0.000157 -0.000003 0.000419 7 C 0.239128 -0.036133 -0.054783 0.003500 0.000783 8 H -0.042965 0.002222 0.006334 0.000139 -0.000474 9 C -0.036102 0.239173 -0.054770 0.003507 0.000759 10 H 0.002224 -0.042959 0.006338 0.000138 -0.000474 11 H -0.000059 0.000565 -0.000358 -0.000002 0.000106 12 H 0.000564 -0.000059 -0.000358 -0.000002 0.000105 13 C 0.000217 0.002984 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002986 0.000216 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276335 -0.048545 0.254588 -0.033382 -0.049093 20 O -0.048545 8.276178 0.254643 -0.033373 -0.049104 21 C 0.254588 0.254643 4.665007 0.363694 0.353341 22 H -0.033382 -0.033373 0.363694 0.608244 -0.058064 23 H -0.049093 -0.049104 0.353341 -0.058064 0.656812 Mulliken charges: 1 1 C -0.115158 2 C -0.143851 3 C -0.143856 4 C -0.115290 5 H 0.133450 6 H 0.133419 7 C 0.127844 8 H 0.137247 9 C 0.127840 10 H 0.137265 11 H 0.131511 12 H 0.131522 13 C -0.274508 14 H 0.134998 15 H 0.144027 16 C -0.274509 17 H 0.135002 18 H 0.144017 19 O -0.520006 20 O -0.519954 21 C 0.208541 22 H 0.145494 23 H 0.134958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018292 2 C -0.012330 3 C -0.012345 4 C 0.018129 7 C 0.265092 9 C 0.265104 13 C 0.004517 16 C 0.004510 19 O -0.520006 20 O -0.519954 21 C 0.488992 Electronic spatial extent (au): = 1341.5287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7075 Y= 0.0007 Z= 0.1979 Tot= 1.7189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1546 YY= -66.7137 ZZ= -61.9969 XY= 0.0023 XZ= -2.0731 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1996 YY= -1.7586 ZZ= 2.9582 XY= 0.0023 XZ= -2.0731 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7801 YYY= -0.0020 ZZZ= -1.9864 XYY= 6.9856 XXY= -0.0097 XXZ= 3.6064 XZZ= -5.4051 YZZ= 0.0023 YYZ= 1.8717 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7693 YYYY= -449.8709 ZZZZ= -349.8965 XXXY= 0.0406 XXXZ= -5.3685 YYYX= -0.0115 YYYZ= -0.0065 ZZZX= 2.1513 ZZZY= 0.0060 XXYY= -251.4062 XXZZ= -221.3217 YYZZ= -127.8434 XXYZ= 0.0058 YYXZ= 1.2556 ZZXY= 0.0056 N-N= 6.734061314125D+02 E-N=-2.512030403040D+03 KE= 4.958022022820D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143413 29.026924 2 O -19.143387 29.026900 3 O -10.270598 15.889594 4 O -10.239824 15.887619 5 O -10.239644 15.895889 6 O -10.194636 15.894751 7 O -10.194608 15.886314 8 O -10.189211 15.882914 9 O -10.189020 15.889551 10 O -10.184184 15.875335 11 O -10.183348 15.888556 12 O -1.062275 2.255767 13 O -0.975035 2.721652 14 O -0.862057 1.367265 15 O -0.749319 1.503125 16 O -0.749021 1.587893 17 O -0.740845 1.500537 18 O -0.635676 1.702905 19 O -0.608688 1.633346 20 O -0.593042 1.371589 21 O -0.592002 1.504915 22 O -0.525706 0.966560 23 O -0.496552 1.162692 24 O -0.496084 1.535579 25 O -0.476912 1.404754 26 O -0.461096 1.153741 27 O -0.430339 1.516075 28 O -0.424501 1.176312 29 O -0.412469 1.269295 30 O -0.399806 1.305381 31 O -0.388182 1.491422 32 O -0.380022 1.268979 33 O -0.375245 1.496300 34 O -0.349137 1.575262 35 O -0.341712 1.546232 36 O -0.317054 2.236748 37 O -0.306487 1.454142 38 O -0.304408 1.567455 39 O -0.263355 1.625726 40 O -0.254048 2.189602 41 O -0.232313 1.765501 42 V 0.014652 1.386262 43 V 0.076400 0.914671 44 V 0.090375 1.350085 45 V 0.118431 0.915351 46 V 0.120928 1.817617 47 V 0.138077 1.111567 48 V 0.138632 1.073502 49 V 0.140890 1.174764 50 V 0.159248 1.440338 51 V 0.160327 1.268520 52 V 0.164320 1.640270 53 V 0.181120 1.309387 54 V 0.183465 1.196170 55 V 0.193276 1.293804 56 V 0.202999 1.864751 57 V 0.209747 1.605254 58 V 0.220285 1.615879 59 V 0.225131 1.275673 60 V 0.232699 2.131293 61 V 0.239149 1.404427 62 V 0.253625 1.723536 63 V 0.287068 2.018727 64 V 0.305829 2.090027 65 V 0.343198 1.933273 66 V 0.408001 2.414897 67 V 0.412392 1.913525 68 V 0.482744 1.607467 69 V 0.506952 2.122083 70 V 0.526601 1.946665 71 V 0.533442 1.863692 72 V 0.535180 2.535850 73 V 0.560530 2.155397 74 V 0.565109 2.153626 75 V 0.580677 1.930396 76 V 0.598598 2.466558 77 V 0.604600 2.211916 78 V 0.615496 2.524732 79 V 0.636361 2.137424 80 V 0.642315 2.751817 81 V 0.655568 2.567298 82 V 0.685598 2.595680 83 V 0.686635 2.198648 84 V 0.706754 2.310238 85 V 0.731038 2.093363 86 V 0.748728 2.239104 87 V 0.792487 2.422794 88 V 0.804170 2.459379 89 V 0.819134 2.390309 90 V 0.821409 2.792855 91 V 0.840729 2.596940 92 V 0.842276 2.616685 93 V 0.850296 2.701909 94 V 0.852761 2.618778 95 V 0.859673 2.396568 96 V 0.867692 2.727158 97 V 0.885380 2.435822 98 V 0.891044 2.855245 99 V 0.900766 2.620262 100 V 0.915130 2.574226 101 V 0.933401 2.637398 102 V 0.947326 2.710441 103 V 0.952818 2.742703 104 V 0.972280 2.645736 105 V 0.983349 2.472605 106 V 1.016539 2.588709 107 V 1.062650 2.431354 108 V 1.108857 2.953519 109 V 1.115722 2.582207 110 V 1.144374 2.617883 111 V 1.173051 2.461455 112 V 1.190586 2.700369 113 V 1.213753 2.298224 114 V 1.262759 2.375871 115 V 1.282968 2.652858 116 V 1.303438 2.449110 117 V 1.394091 2.972354 118 V 1.394254 2.869439 119 V 1.477991 2.625283 120 V 1.489909 2.640371 121 V 1.509161 2.693610 122 V 1.585266 2.838535 123 V 1.621975 2.816986 124 V 1.643401 2.805840 125 V 1.684687 2.915348 126 V 1.704569 2.921228 127 V 1.708118 3.022690 128 V 1.710685 3.001604 129 V 1.749021 3.081555 130 V 1.753101 3.012803 131 V 1.760219 3.011819 132 V 1.804172 3.119808 133 V 1.827280 3.128932 134 V 1.830363 3.007578 135 V 1.863268 3.133841 136 V 1.867492 3.528902 137 V 1.921747 3.403055 138 V 1.954394 3.383001 139 V 1.962467 3.270929 140 V 1.965823 3.688529 141 V 1.984650 3.645460 142 V 2.026402 3.627196 143 V 2.033245 3.577446 144 V 2.059575 3.695238 145 V 2.061256 3.437512 146 V 2.101051 3.471447 147 V 2.103574 3.448402 148 V 2.135182 3.676209 149 V 2.209542 3.850299 150 V 2.220007 3.608382 151 V 2.227439 3.693415 152 V 2.240425 3.930279 153 V 2.270729 3.666217 154 V 2.290105 3.603487 155 V 2.300626 3.686045 156 V 2.360608 3.795245 157 V 2.393771 3.833134 158 V 2.404728 3.767032 159 V 2.435887 3.868995 160 V 2.438852 3.878441 161 V 2.467968 3.905371 162 V 2.477899 3.933212 163 V 2.542247 4.019722 164 V 2.594085 4.087774 165 V 2.614424 4.250121 166 V 2.657472 4.208795 167 V 2.663022 4.129174 168 V 2.693712 4.168548 169 V 2.695762 4.199863 170 V 2.700864 4.188552 171 V 2.748102 4.372004 172 V 2.775814 4.305665 173 V 2.842145 4.448832 174 V 2.868847 4.656434 175 V 2.892022 4.605419 176 V 2.927184 4.640532 177 V 2.974209 4.520331 178 V 3.134748 5.056571 179 V 4.000663 10.711397 180 V 4.173660 10.586163 181 V 4.180467 10.210099 182 V 4.268667 10.215590 183 V 4.300118 10.339719 184 V 4.429506 10.541053 185 V 4.432003 10.745905 186 V 4.564351 10.571619 187 V 4.566302 10.657427 188 V 4.719079 11.136521 189 V 4.982299 11.914835 Total kinetic energy from orbitals= 4.958022022820D+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 -0.000624415 0.002951324 -0.006803982 2 6 0.001071808 -0.001522195 -0.004363893 3 6 0.001129168 0.001580393 -0.004322908 4 6 -0.000292082 -0.002950359 -0.006777061 5 1 -0.000477811 0.000156070 0.007338473 6 1 -0.000572109 -0.000168454 0.007332963 7 6 -0.013387276 -0.006305216 0.003698001 8 1 0.006632000 0.005480254 0.005142216 9 6 -0.013432942 0.006273132 0.003647546 10 1 0.006623720 -0.005492269 0.005147178 11 1 -0.000194137 -0.008773950 -0.001333503 12 1 -0.000182545 0.008755768 -0.001295189 13 6 0.008701011 0.008393449 -0.000719332 14 1 -0.001664840 -0.000849519 0.002927294 15 1 -0.005081284 -0.001284071 -0.003070763 16 6 0.008780748 -0.008375598 -0.000707838 17 1 -0.001671030 0.000844011 0.002908995 18 1 -0.005090071 0.001291046 -0.003096726 19 8 -0.002079358 0.012060922 0.005422837 20 8 -0.002033407 -0.012030034 0.005385946 21 6 0.019999967 -0.000031694 -0.023168688 22 1 0.001516411 0.000019261 0.008199123 23 1 -0.007671527 -0.000022271 -0.001490689 ------------------------------------------------------------------- Cartesian Forces: Max 0.023168688 RMS 0.006487671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014007541 RMS 0.002958993 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 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06868 0.07307 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08366 Eigenvalues --- 0.08525 0.08781 0.09458 0.10153 0.10227 Eigenvalues --- 0.11381 0.11860 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23535 0.24177 Eigenvalues --- 0.25531 0.25752 0.27099 0.27428 0.28071 Eigenvalues --- 0.30083 0.32901 0.32905 0.33014 0.33015 Eigenvalues --- 0.33191 0.33196 0.33376 0.33379 0.33791 Eigenvalues --- 0.33883 0.35843 0.36044 0.36213 0.36213 Eigenvalues --- 0.39008 0.39101 0.50965 RFO step: Lambda=-7.57948543D-03 EMin= 3.63928773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03191016 RMS(Int)= 0.00079193 Iteration 2 RMS(Cart)= 0.00076442 RMS(Int)= 0.00031333 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 -0.00010 0.00000 -0.00168 -0.00181 2.85999 R2 2.53474 -0.00471 0.00000 -0.00997 -0.01030 2.52443 R3 2.03750 0.00583 0.00000 0.01576 0.01576 2.05326 R4 2.93540 -0.00285 0.00000 -0.01035 -0.01024 2.92516 R5 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06605 R6 2.93736 0.00094 0.00000 0.00480 0.00480 2.94216 R7 2.86180 -0.00009 0.00000 -0.00165 -0.00179 2.86001 R8 2.93505 -0.00280 0.00000 -0.01004 -0.00992 2.92513 R9 2.09226 -0.00882 0.00000 -0.02620 -0.02620 2.06606 R10 2.93766 0.00088 0.00000 0.00451 0.00450 2.94216 R11 2.03750 0.00583 0.00000 0.01576 0.01576 2.05326 R12 2.09025 -0.00680 0.00000 -0.02013 -0.02013 2.07012 R13 2.94556 -0.00409 0.00000 -0.01633 -0.01616 2.92940 R14 2.72874 -0.00604 0.00000 -0.01537 -0.01542 2.71332 R15 2.09026 -0.00681 0.00000 -0.02016 -0.02016 2.07010 R16 2.72882 -0.00607 0.00000 -0.01544 -0.01549 2.71333 R17 2.08397 -0.00320 0.00000 -0.00936 -0.00936 2.07461 R18 2.08709 -0.00601 0.00000 -0.01770 -0.01770 2.06939 R19 2.92255 0.00292 0.00000 0.01423 0.01421 2.93676 R20 2.08391 -0.00318 0.00000 -0.00931 -0.00931 2.07460 R21 2.08718 -0.00603 0.00000 -0.01777 -0.01777 2.06941 R22 2.72116 -0.01401 0.00000 -0.03412 -0.03398 2.68718 R23 2.72088 -0.01396 0.00000 -0.03397 -0.03383 2.68704 R24 2.07529 -0.00353 0.00000 -0.01018 -0.01018 2.06511 R25 2.07684 -0.00299 0.00000 -0.00864 -0.00864 2.06819 A1 2.00107 -0.00009 0.00000 -0.00594 -0.00590 1.99517 A2 2.07698 0.00462 0.00000 0.03025 0.03023 2.10720 A3 2.20514 -0.00452 0.00000 -0.02430 -0.02432 2.18081 A4 1.90138 -0.00119 0.00000 0.00080 0.00087 1.90225 A5 1.95866 0.00057 0.00000 0.00282 0.00273 1.96139 A6 1.87213 0.00145 0.00000 0.01393 0.01394 1.88607 A7 1.92700 -0.00051 0.00000 -0.01237 -0.01244 1.91455 A8 1.85047 0.00147 0.00000 0.00689 0.00678 1.85726 A9 1.94996 -0.00170 0.00000 -0.01101 -0.01098 1.93898 A10 1.90134 -0.00119 0.00000 0.00102 0.00108 1.90242 A11 1.95844 0.00058 0.00000 0.00299 0.00289 1.96133 A12 1.87245 0.00145 0.00000 0.01365 0.01366 1.88611 A13 1.92728 -0.00051 0.00000 -0.01249 -0.01256 1.91472 A14 1.85029 0.00146 0.00000 0.00686 0.00675 1.85704 A15 1.94982 -0.00170 0.00000 -0.01097 -0.01094 1.93888 A16 2.00113 -0.00010 0.00000 -0.00595 -0.00592 1.99521 A17 2.20515 -0.00453 0.00000 -0.02432 -0.02434 2.18082 A18 2.07690 0.00462 0.00000 0.03028 0.03026 2.10716 A19 1.95566 -0.00293 0.00000 -0.03977 -0.04120 1.91446 A20 1.91436 0.00013 0.00000 -0.00354 -0.00366 1.91070 A21 1.94897 0.00293 0.00000 0.03670 0.03660 1.98556 A22 1.99365 -0.00022 0.00000 -0.02935 -0.03066 1.96298 A23 1.81375 0.00193 0.00000 0.04116 0.04194 1.85569 A24 1.83188 -0.00147 0.00000 0.00242 0.00218 1.83406 A25 1.91412 0.00013 0.00000 -0.00336 -0.00347 1.91066 A26 1.95563 -0.00293 0.00000 -0.03980 -0.04123 1.91440 A27 1.94932 0.00293 0.00000 0.03662 0.03651 1.98583 A28 1.99373 -0.00021 0.00000 -0.02941 -0.03072 1.96301 A29 1.83186 -0.00147 0.00000 0.00239 0.00214 1.83400 A30 1.81363 0.00193 0.00000 0.04114 0.04193 1.85555 A31 1.92591 -0.00037 0.00000 -0.01050 -0.01054 1.91537 A32 1.90664 0.00020 0.00000 0.00158 0.00164 1.90828 A33 1.91816 -0.00159 0.00000 -0.01083 -0.01085 1.90731 A34 1.85311 -0.00005 0.00000 0.00527 0.00523 1.85833 A35 1.93431 0.00067 0.00000 0.00218 0.00206 1.93637 A36 1.92466 0.00120 0.00000 0.01297 0.01292 1.93758 A37 1.91809 -0.00161 0.00000 -0.01078 -0.01078 1.90730 A38 1.92615 -0.00037 0.00000 -0.01059 -0.01064 1.91551 A39 1.90648 0.00022 0.00000 0.00173 0.00178 1.90826 A40 1.93440 0.00068 0.00000 0.00208 0.00196 1.93636 A41 1.92457 0.00120 0.00000 0.01300 0.01294 1.93751 A42 1.85311 -0.00005 0.00000 0.00523 0.00519 1.85830 A43 1.90000 -0.00071 0.00000 -0.01051 -0.01029 1.88972 A44 1.89993 -0.00071 0.00000 -0.01047 -0.01023 1.88970 A45 1.85497 0.00455 0.00000 0.02626 0.02593 1.88091 A46 1.87250 0.00105 0.00000 0.01732 0.01665 1.88915 A47 1.91557 0.00083 0.00000 0.00874 0.00847 1.92404 A48 1.87280 0.00102 0.00000 0.01705 0.01638 1.88918 A49 1.91544 0.00087 0.00000 0.00901 0.00873 1.92418 A50 2.02462 -0.00732 0.00000 -0.07028 -0.07026 1.95436 D1 -0.98857 -0.00085 0.00000 -0.00891 -0.00894 -0.99751 D2 -3.12799 0.00026 0.00000 0.00436 0.00443 -3.12357 D3 1.00718 0.00102 0.00000 0.00675 0.00680 1.01397 D4 2.15136 -0.00088 0.00000 -0.00558 -0.00559 2.14577 D5 0.01194 0.00022 0.00000 0.00769 0.00778 0.01971 D6 -2.13608 0.00099 0.00000 0.01008 0.01014 -2.12593 D7 -0.00104 0.00002 0.00000 0.00107 0.00106 0.00002 D8 -3.14075 -0.00008 0.00000 0.00200 0.00194 -3.13881 D9 -3.14083 0.00005 0.00000 -0.00261 -0.00251 3.13984 D10 0.00265 -0.00006 0.00000 -0.00167 -0.00164 0.00101 D11 -3.11127 -0.00158 0.00000 -0.06299 -0.06234 3.10958 D12 0.93856 0.00087 0.00000 0.00934 0.00929 0.94785 D13 -1.08463 0.00086 0.00000 -0.01313 -0.01327 -1.09790 D14 -0.95291 -0.00200 0.00000 -0.06707 -0.06649 -1.01941 D15 3.09692 0.00044 0.00000 0.00525 0.00514 3.10206 D16 1.07372 0.00043 0.00000 -0.01721 -0.01742 1.05630 D17 1.16212 -0.00344 0.00000 -0.08309 -0.08254 1.07958 D18 -1.07123 -0.00100 0.00000 -0.01076 -0.01090 -1.08214 D19 -3.09443 -0.00101 0.00000 -0.03323 -0.03347 -3.12789 D20 -0.95573 -0.00018 0.00000 -0.00503 -0.00508 -0.96081 D21 -3.09429 0.00029 0.00000 0.00663 0.00646 -3.08784 D22 1.15783 0.00044 0.00000 0.00536 0.00523 1.16306 D23 1.07392 -0.00014 0.00000 0.00586 0.00608 1.08001 D24 -1.06465 0.00033 0.00000 0.01753 0.01762 -1.04702 D25 -3.09570 0.00047 0.00000 0.01625 0.01640 -3.07931 D26 -3.10910 -0.00080 0.00000 -0.01108 -0.01095 -3.12004 D27 1.03552 -0.00033 0.00000 0.00059 0.00059 1.03611 D28 -0.99554 -0.00019 0.00000 -0.00069 -0.00064 -0.99617 D29 0.99016 0.00080 0.00000 0.00721 0.00723 0.99740 D30 -2.15316 0.00089 0.00000 0.00629 0.00634 -2.14683 D31 3.12976 -0.00030 0.00000 -0.00594 -0.00602 3.12374 D32 -0.01356 -0.00021 0.00000 -0.00687 -0.00692 -0.02049 D33 -1.00552 -0.00106 0.00000 -0.00837 -0.00843 -1.01394 D34 2.13434 -0.00097 0.00000 -0.00930 -0.00932 2.12502 D35 -0.93820 -0.00086 0.00000 -0.00919 -0.00915 -0.94735 D36 3.11173 0.00158 0.00000 0.06307 0.06242 -3.10904 D37 1.08503 -0.00085 0.00000 0.01330 0.01343 1.09847 D38 -3.09644 -0.00044 0.00000 -0.00538 -0.00526 -3.10170 D39 0.95349 0.00200 0.00000 0.06688 0.06631 1.01980 D40 -1.07321 -0.00044 0.00000 0.01711 0.01732 -1.05588 D41 1.07184 0.00100 0.00000 0.01066 0.01081 1.08265 D42 -1.16141 0.00345 0.00000 0.08292 0.08238 -1.07903 D43 3.09508 0.00101 0.00000 0.03315 0.03340 3.12847 D44 3.09371 -0.00029 0.00000 -0.00635 -0.00617 3.08754 D45 -1.15846 -0.00044 0.00000 -0.00506 -0.00493 -1.16339 D46 0.95536 0.00018 0.00000 0.00517 0.00522 0.96058 D47 1.06406 -0.00032 0.00000 -0.01734 -0.01743 1.04662 D48 3.09507 -0.00047 0.00000 -0.01605 -0.01619 3.07888 D49 -1.07430 0.00015 0.00000 -0.00582 -0.00604 -1.08034 D50 -1.03626 0.00034 0.00000 -0.00027 -0.00026 -1.03652 D51 0.99476 0.00019 0.00000 0.00102 0.00097 0.99573 D52 3.10858 0.00081 0.00000 0.01125 0.01113 3.11970 D53 -0.00046 0.00000 0.00000 0.00014 0.00014 -0.00032 D54 2.21146 -0.00401 0.00000 -0.07925 -0.07891 2.13255 D55 -2.09684 -0.00269 0.00000 -0.04272 -0.04259 -2.13943 D56 -2.21255 0.00402 0.00000 0.07961 0.07927 -2.13327 D57 -0.00063 0.00000 0.00000 0.00022 0.00023 -0.00040 D58 1.97425 0.00133 0.00000 0.03676 0.03655 2.01080 D59 2.09564 0.00270 0.00000 0.04302 0.04289 2.13853 D60 -1.97563 -0.00132 0.00000 -0.03637 -0.03616 -2.01179 D61 -0.00075 0.00001 0.00000 0.00016 0.00016 -0.00059 D62 1.81374 0.00154 0.00000 0.03100 0.03111 1.84485 D63 -2.35803 0.00075 0.00000 0.02789 0.02866 -2.32937 D64 -0.25921 0.00073 0.00000 0.01460 0.01433 -0.24488 D65 -1.81237 -0.00155 0.00000 -0.03145 -0.03156 -1.84393 D66 0.26047 -0.00075 0.00000 -0.01488 -0.01461 0.24586 D67 2.35932 -0.00076 0.00000 -0.02827 -0.02903 2.33028 D68 0.00002 0.00001 0.00000 0.00012 0.00012 0.00014 D69 2.13371 -0.00109 0.00000 -0.01916 -0.01915 2.11456 D70 -2.10264 0.00000 0.00000 -0.00340 -0.00334 -2.10597 D71 -2.13335 0.00110 0.00000 0.01925 0.01924 -2.11411 D72 0.00033 0.00000 0.00000 -0.00003 -0.00003 0.00030 D73 2.04718 0.00109 0.00000 0.01573 0.01578 2.06296 D74 2.10298 0.00000 0.00000 0.00340 0.00334 2.10632 D75 -2.04652 -0.00110 0.00000 -0.01588 -0.01593 -2.06245 D76 0.00033 0.00000 0.00000 -0.00012 -0.00012 0.00021 D77 0.42638 0.00029 0.00000 -0.01749 -0.01733 0.40905 D78 2.42558 0.00411 0.00000 0.02255 0.02295 2.44853 D79 -1.64380 -0.00377 0.00000 -0.04772 -0.04788 -1.69168 D80 -0.42688 -0.00029 0.00000 0.01759 0.01743 -0.40945 D81 -2.42588 -0.00413 0.00000 -0.02264 -0.02304 -2.44892 D82 1.64338 0.00375 0.00000 0.04764 0.04781 1.69118 Item Value Threshold Converged? Maximum Force 0.014008 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.177579 0.001800 NO RMS Displacement 0.031948 0.001200 NO Predicted change in Energy=-4.126360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622375 -0.668851 1.484962 2 6 0 0.729857 -1.291077 0.109537 3 6 0 0.729116 1.291168 0.111248 4 6 0 0.622007 0.667021 1.485839 5 1 0 0.554825 -1.291909 2.372542 6 1 0 0.555011 1.288879 2.374304 7 6 0 -0.435075 -0.774761 -0.769347 8 1 0 -0.349694 -1.192918 -1.778249 9 6 0 -0.435352 0.775411 -0.768545 10 1 0 -0.349716 1.194663 -1.776963 11 1 0 0.707945 2.383678 0.147411 12 1 0 0.709122 -2.383640 0.144145 13 6 0 2.041282 0.777890 -0.551161 14 1 0 2.119096 1.170984 -1.573249 15 1 0 2.902853 1.170554 -0.000979 16 6 0 2.041783 -0.776179 -0.552080 17 1 0 2.120160 -1.167999 -1.574610 18 1 0 2.903524 -1.168869 -0.002164 19 8 0 -1.734334 -1.148895 -0.286072 20 8 0 -1.735055 1.148493 -0.285636 21 6 0 -2.343352 -0.000455 0.290345 22 1 0 -3.401391 -0.000743 0.016878 23 1 0 -2.200792 -0.000692 1.375461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513444 0.000000 3 C 2.395863 2.582246 0.000000 4 C 1.335872 2.395827 1.513451 0.000000 5 H 1.086537 2.269764 3.437458 2.151316 0.000000 6 H 2.151319 3.437428 2.269745 1.086538 2.580788 7 C 2.492253 1.547929 2.529596 2.877850 3.334487 8 H 3.445012 2.176878 3.302229 3.880444 4.249355 9 C 2.878016 2.529647 1.547911 2.492389 3.888533 10 H 3.880438 3.302008 2.176817 3.445073 4.921343 11 H 3.333811 3.675015 1.093313 2.178460 4.299371 12 H 2.178489 1.093308 3.675010 3.333806 2.486249 13 C 2.872656 2.537120 1.556926 2.485157 3.878358 14 H 3.870120 3.289909 2.187240 3.442859 4.907347 15 H 3.285120 3.285384 2.179971 2.768833 4.148561 16 C 2.485111 1.556922 2.537129 2.872578 3.321210 17 H 3.442890 2.187337 3.290080 3.870156 4.248015 18 H 2.768610 2.179963 3.285223 3.284808 3.342267 19 O 2.986818 2.499792 3.490037 3.462595 3.511258 20 O 3.463413 3.490480 2.500002 2.987587 4.273759 21 C 3.266405 3.338115 3.337728 3.266203 3.795106 22 H 4.335013 4.329060 4.328861 4.334915 4.782040 23 H 2.903222 3.443306 3.442601 2.902794 3.202317 6 7 8 9 10 6 H 0.000000 7 C 3.888627 0.000000 8 H 4.921534 1.095458 0.000000 9 C 3.334961 1.550172 2.213856 0.000000 10 H 4.249756 2.213867 2.387581 1.095451 0.000000 11 H 2.486167 3.481763 4.197476 2.175460 2.497122 12 H 4.299390 2.175350 2.496900 3.481728 4.197147 13 C 3.320912 2.930985 3.332655 2.486157 2.719036 14 H 4.247757 3.309982 3.424176 2.707256 2.477316 15 H 3.341906 3.939087 4.395879 3.448030 3.705929 16 C 3.877973 2.486369 2.719618 2.930953 3.332239 17 H 4.907123 2.707825 2.478360 3.310170 3.423946 18 H 4.147726 3.448207 3.706545 3.938992 4.395425 19 O 4.273341 1.435828 2.036113 2.371305 3.103576 20 O 3.512747 2.371251 3.103115 1.435833 2.036014 21 C 3.795494 2.316035 3.110582 2.315962 3.110732 22 H 4.782646 3.164851 3.735856 3.164916 3.736253 23 H 3.202363 2.883945 3.846278 2.883726 3.846184 11 12 13 14 15 11 H 0.000000 12 H 4.767319 0.000000 13 C 2.200988 3.500482 0.000000 14 H 2.534294 4.191996 1.097835 0.000000 15 H 2.512233 4.179212 1.095076 1.756790 0.000000 16 C 3.500444 2.201056 1.554069 2.200047 2.198846 17 H 4.192149 2.534351 2.200034 2.338984 2.925363 18 H 4.178939 2.512464 2.198802 2.925500 2.339423 19 O 4.316446 2.771310 4.247122 4.678417 5.192747 20 O 2.771544 4.316790 3.803757 4.063611 4.646688 21 C 3.874910 3.875376 4.531994 4.975811 5.383196 22 H 4.752804 4.752969 5.527353 5.863210 6.412157 23 H 3.956523 3.957547 4.723691 5.359958 5.414203 16 17 18 19 20 16 C 0.000000 17 H 1.097831 0.000000 18 H 1.095085 1.756771 0.000000 19 O 3.803779 4.064212 4.646582 0.000000 20 O 4.247335 4.678704 5.192969 2.297388 0.000000 21 C 4.532200 4.976360 5.383350 1.421997 1.421922 22 H 5.527491 5.863689 6.412241 2.046732 2.046689 23 H 4.724006 5.360611 5.414473 2.072835 2.072868 21 22 23 21 C 0.000000 22 H 1.092809 0.000000 23 H 1.094441 1.813060 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631503 -0.668759 1.479000 2 6 0 0.730865 -1.291171 0.103049 3 6 0 0.730523 1.291074 0.104442 4 6 0 0.631341 0.667113 1.479712 5 1 0 0.569039 -1.291697 2.367036 6 1 0 0.569624 1.289091 2.368475 7 6 0 -0.439098 -0.774788 -0.769088 8 1 0 -0.359667 -1.193083 -1.778419 9 6 0 -0.439137 0.775384 -0.768478 10 1 0 -0.359322 1.194498 -1.777431 11 1 0 0.709727 2.383591 0.140591 12 1 0 0.710167 -2.383727 0.137914 13 6 0 2.038724 0.777515 -0.565548 14 1 0 2.110633 1.170471 -1.588122 15 1 0 2.903550 1.170117 -0.020451 16 6 0 2.038985 -0.776554 -0.566276 17 1 0 2.111337 -1.168512 -1.589197 18 1 0 2.903861 -1.169306 -0.021348 19 8 0 -1.735571 -1.148666 -0.278195 20 8 0 -1.735943 1.148723 -0.278041 21 6 0 -2.341043 -0.000062 0.301623 22 1 0 -3.400660 -0.000224 0.034334 23 1 0 -2.192154 -0.000186 1.385889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391318 1.1590495 1.0567246 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 674.1526104991 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= 9.06D-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\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000058 -0.003075 0.000079 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585295361 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073084 -0.003894281 -0.001285900 2 6 0.000097585 -0.000411849 0.000892479 3 6 0.000127113 0.000416885 0.000903284 4 6 -0.000016466 0.003899233 -0.001277389 5 1 -0.000066905 0.001082475 0.000861408 6 1 -0.000116080 -0.001084561 0.000857059 7 6 -0.005318124 -0.002308883 0.001594637 8 1 0.001176829 0.000399616 -0.000772915 9 6 -0.005347819 0.002298884 0.001594659 10 1 0.001180737 -0.000398475 -0.000772635 11 1 0.000084283 0.000379142 -0.000034105 12 1 0.000098765 -0.000381697 -0.000025673 13 6 0.000734423 0.001055293 -0.000628545 14 1 -0.000551364 -0.000230887 0.000034000 15 1 -0.000689715 -0.000216921 0.000190295 16 6 0.000743574 -0.001051802 -0.000627565 17 1 -0.000561801 0.000227311 0.000032995 18 1 -0.000696606 0.000212715 0.000188341 19 8 0.003063275 0.005452647 0.001065697 20 8 0.003081552 -0.005429794 0.001074095 21 6 0.007249534 -0.000020736 -0.008405481 22 1 -0.002168414 0.000002863 0.002010704 23 1 -0.002031294 0.000002823 0.002530558 ------------------------------------------------------------------- Cartesian Forces: Max 0.008405481 RMS 0.002237645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005048754 RMS 0.000914515 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= -4.39D-03 DEPred=-4.13D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3344D-01 Trust test= 1.06D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04215 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07455 0.07570 0.07730 0.07739 0.08346 Eigenvalues --- 0.08369 0.08823 0.09283 0.09751 0.10087 Eigenvalues --- 0.11664 0.12082 0.12383 0.15453 0.16000 Eigenvalues --- 0.16861 0.18496 0.20627 0.23436 0.24219 Eigenvalues --- 0.25527 0.25743 0.27030 0.27416 0.28049 Eigenvalues --- 0.30100 0.31990 0.32903 0.32975 0.33015 Eigenvalues --- 0.33183 0.33194 0.33356 0.33377 0.33846 Eigenvalues --- 0.34377 0.34771 0.35903 0.36213 0.36247 Eigenvalues --- 0.38972 0.39043 0.51781 RFO step: Lambda=-5.06491025D-04 EMin= 3.65889617D-03 Quartic linear search produced a step of 0.16925. Iteration 1 RMS(Cart)= 0.00717764 RMS(Int)= 0.00008075 Iteration 2 RMS(Cart)= 0.00004978 RMS(Int)= 0.00006237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85999 -0.00047 -0.00031 -0.00167 -0.00200 2.85799 R2 2.52443 0.00257 -0.00174 0.00620 0.00439 2.52883 R3 2.05326 0.00009 0.00267 -0.00136 0.00130 2.05456 R4 2.92516 -0.00015 -0.00173 0.00074 -0.00097 2.92419 R5 2.06605 0.00038 -0.00442 0.00408 -0.00034 2.06571 R6 2.94216 -0.00008 0.00081 -0.00108 -0.00027 2.94188 R7 2.86001 -0.00048 -0.00030 -0.00171 -0.00204 2.85797 R8 2.92513 -0.00015 -0.00168 0.00072 -0.00093 2.92419 R9 2.06606 0.00038 -0.00443 0.00408 -0.00036 2.06571 R10 2.94216 -0.00007 0.00076 -0.00100 -0.00024 2.94193 R11 2.05326 0.00009 0.00267 -0.00136 0.00130 2.05456 R12 2.07012 0.00065 -0.00341 0.00441 0.00100 2.07112 R13 2.92940 0.00011 -0.00273 0.00523 0.00250 2.93190 R14 2.71332 -0.00504 -0.00261 -0.01310 -0.01572 2.69760 R15 2.07010 0.00065 -0.00341 0.00441 0.00100 2.07110 R16 2.71333 -0.00505 -0.00262 -0.01311 -0.01574 2.69759 R17 2.07461 -0.00015 -0.00158 0.00045 -0.00114 2.07347 R18 2.06939 -0.00053 -0.00300 0.00000 -0.00299 2.06640 R19 2.93676 0.00115 0.00241 0.00265 0.00506 2.94183 R20 2.07460 -0.00015 -0.00158 0.00045 -0.00113 2.07347 R21 2.06941 -0.00053 -0.00301 -0.00001 -0.00301 2.06640 R22 2.68718 -0.00398 -0.00575 -0.00940 -0.01511 2.67208 R23 2.68704 -0.00397 -0.00573 -0.00936 -0.01504 2.67200 R24 2.06511 0.00160 -0.00172 0.00656 0.00484 2.06995 R25 2.06819 0.00225 -0.00146 0.00867 0.00720 2.07540 A1 1.99517 -0.00003 -0.00100 0.00280 0.00181 1.99697 A2 2.10720 0.00143 0.00512 0.00594 0.01105 2.11825 A3 2.18081 -0.00141 -0.00412 -0.00874 -0.01285 2.16796 A4 1.90225 -0.00003 0.00015 -0.00145 -0.00128 1.90097 A5 1.96139 -0.00001 0.00046 0.00273 0.00317 1.96456 A6 1.88607 0.00029 0.00236 0.00016 0.00251 1.88857 A7 1.91455 0.00035 -0.00211 0.00416 0.00203 1.91658 A8 1.85726 -0.00085 0.00115 -0.00793 -0.00681 1.85045 A9 1.93898 0.00019 -0.00186 0.00163 -0.00022 1.93876 A10 1.90242 -0.00003 0.00018 -0.00160 -0.00140 1.90101 A11 1.96133 -0.00001 0.00049 0.00277 0.00324 1.96457 A12 1.88611 0.00029 0.00231 0.00020 0.00250 1.88861 A13 1.91472 0.00035 -0.00213 0.00401 0.00186 1.91658 A14 1.85704 -0.00084 0.00114 -0.00781 -0.00669 1.85035 A15 1.93888 0.00019 -0.00185 0.00174 -0.00011 1.93877 A16 1.99521 -0.00003 -0.00100 0.00276 0.00176 1.99697 A17 2.18082 -0.00141 -0.00412 -0.00872 -0.01284 2.16797 A18 2.10716 0.00143 0.00512 0.00596 0.01108 2.11824 A19 1.91446 -0.00036 -0.00697 0.00027 -0.00698 1.90748 A20 1.91070 0.00037 -0.00062 0.00246 0.00182 1.91252 A21 1.98556 0.00005 0.00619 -0.00605 0.00014 1.98570 A22 1.96298 -0.00018 -0.00519 -0.00179 -0.00721 1.95577 A23 1.85569 0.00078 0.00710 0.00755 0.01480 1.87048 A24 1.83406 -0.00064 0.00037 -0.00264 -0.00233 1.83173 A25 1.91066 0.00037 -0.00059 0.00246 0.00186 1.91252 A26 1.91440 -0.00037 -0.00698 0.00023 -0.00702 1.90738 A27 1.98583 0.00004 0.00618 -0.00613 0.00004 1.98588 A28 1.96301 -0.00018 -0.00520 -0.00177 -0.00721 1.95580 A29 1.83400 -0.00064 0.00036 -0.00260 -0.00230 1.83170 A30 1.85555 0.00078 0.00710 0.00761 0.01486 1.87041 A31 1.91537 -0.00019 -0.00178 -0.00202 -0.00381 1.91156 A32 1.90828 -0.00025 0.00028 -0.00366 -0.00338 1.90490 A33 1.90731 0.00017 -0.00184 0.00313 0.00128 1.90859 A34 1.85833 0.00031 0.00088 0.00499 0.00587 1.86420 A35 1.93637 -0.00003 0.00035 -0.00150 -0.00117 1.93521 A36 1.93758 -0.00001 0.00219 -0.00105 0.00113 1.93871 A37 1.90730 0.00017 -0.00183 0.00311 0.00128 1.90859 A38 1.91551 -0.00020 -0.00180 -0.00210 -0.00391 1.91160 A39 1.90826 -0.00025 0.00030 -0.00372 -0.00341 1.90485 A40 1.93636 -0.00003 0.00033 -0.00145 -0.00113 1.93523 A41 1.93751 -0.00001 0.00219 -0.00099 0.00119 1.93870 A42 1.85830 0.00031 0.00088 0.00504 0.00590 1.86420 A43 1.88972 0.00051 -0.00174 0.00353 0.00184 1.89156 A44 1.88970 0.00051 -0.00173 0.00352 0.00184 1.89154 A45 1.88091 0.00034 0.00439 -0.00010 0.00421 1.88512 A46 1.88915 0.00062 0.00282 0.00615 0.00878 1.89794 A47 1.92404 0.00046 0.00143 0.00403 0.00538 1.92941 A48 1.88918 0.00061 0.00277 0.00610 0.00869 1.89787 A49 1.92418 0.00046 0.00148 0.00394 0.00533 1.92951 A50 1.95436 -0.00239 -0.01189 -0.01939 -0.03127 1.92309 D1 -0.99751 0.00044 -0.00151 0.00427 0.00276 -0.99475 D2 -3.12357 0.00002 0.00075 -0.00179 -0.00102 -3.12459 D3 1.01397 -0.00041 0.00115 -0.00576 -0.00460 1.00937 D4 2.14577 0.00043 -0.00095 0.00323 0.00229 2.14805 D5 0.01971 0.00000 0.00132 -0.00283 -0.00150 0.01822 D6 -2.12593 -0.00043 0.00172 -0.00680 -0.00508 -2.13101 D7 0.00002 0.00000 0.00018 -0.00034 -0.00017 -0.00015 D8 -3.13881 -0.00004 0.00033 -0.00172 -0.00139 -3.14021 D9 3.13984 0.00002 -0.00043 0.00077 0.00035 3.14020 D10 0.00101 -0.00002 -0.00028 -0.00061 -0.00087 0.00014 D11 3.10958 -0.00043 -0.01055 -0.00468 -0.01511 3.09447 D12 0.94785 -0.00020 0.00157 -0.00426 -0.00269 0.94516 D13 -1.09790 0.00033 -0.00225 0.00117 -0.00109 -1.09899 D14 -1.01941 -0.00023 -0.01125 0.00047 -0.01067 -1.03008 D15 3.10206 0.00000 0.00087 0.00089 0.00174 3.10380 D16 1.05630 0.00053 -0.00295 0.00632 0.00334 1.05965 D17 1.07958 -0.00031 -0.01397 0.00006 -0.01381 1.06577 D18 -1.08214 -0.00008 -0.00185 0.00048 -0.00140 -1.08354 D19 -3.12789 0.00045 -0.00566 0.00591 0.00021 -3.12769 D20 -0.96081 0.00027 -0.00086 0.00568 0.00482 -0.95599 D21 -3.08784 0.00032 0.00109 0.00682 0.00788 -3.07996 D22 1.16306 0.00020 0.00088 0.00408 0.00495 1.16801 D23 1.08001 -0.00005 0.00103 -0.00001 0.00106 1.08107 D24 -1.04702 0.00000 0.00298 0.00112 0.00412 -1.04290 D25 -3.07931 -0.00012 0.00277 -0.00161 0.00119 -3.07812 D26 -3.12004 -0.00004 -0.00185 0.00109 -0.00073 -3.12078 D27 1.03611 0.00001 0.00010 0.00222 0.00233 1.03844 D28 -0.99617 -0.00010 -0.00011 -0.00051 -0.00061 -0.99678 D29 0.99740 -0.00044 0.00122 -0.00373 -0.00250 0.99489 D30 -2.14683 -0.00041 0.00107 -0.00244 -0.00136 -2.14818 D31 3.12374 -0.00003 -0.00102 0.00206 0.00102 3.12476 D32 -0.02049 0.00000 -0.00117 0.00335 0.00217 -0.01832 D33 -1.01394 0.00042 -0.00143 0.00622 0.00479 -1.00915 D34 2.12502 0.00044 -0.00158 0.00750 0.00593 2.13095 D35 -0.94735 0.00020 -0.00155 0.00401 0.00247 -0.94489 D36 -3.10904 0.00043 0.01056 0.00443 0.01487 -3.09417 D37 1.09847 -0.00033 0.00227 -0.00142 0.00086 1.09933 D38 -3.10170 0.00000 -0.00089 -0.00099 -0.00185 -3.10356 D39 1.01980 0.00023 0.01122 -0.00057 0.01055 1.03035 D40 -1.05588 -0.00053 0.00293 -0.00642 -0.00346 -1.05934 D41 1.08265 0.00008 0.00183 -0.00070 0.00117 1.08382 D42 -1.07903 0.00031 0.01394 -0.00027 0.01357 -1.06546 D43 3.12847 -0.00045 0.00565 -0.00613 -0.00043 3.12804 D44 3.08754 -0.00032 -0.00104 -0.00658 -0.00760 3.07994 D45 -1.16339 -0.00020 -0.00083 -0.00382 -0.00464 -1.16803 D46 0.96058 -0.00027 0.00088 -0.00545 -0.00456 0.95601 D47 1.04662 0.00000 -0.00295 -0.00080 -0.00376 1.04286 D48 3.07888 0.00012 -0.00274 0.00196 -0.00080 3.07808 D49 -1.08034 0.00006 -0.00102 0.00034 -0.00072 -1.08106 D50 -1.03652 -0.00001 -0.00004 -0.00185 -0.00190 -1.03842 D51 0.99573 0.00011 0.00016 0.00091 0.00107 0.99680 D52 3.11970 0.00005 0.00188 -0.00072 0.00114 3.12084 D53 -0.00032 0.00000 0.00002 0.00008 0.00011 -0.00021 D54 2.13255 -0.00033 -0.01336 0.00093 -0.01236 2.12019 D55 -2.13943 0.00013 -0.00721 0.00759 0.00040 -2.13903 D56 -2.13327 0.00033 0.01342 -0.00079 0.01255 -2.12072 D57 -0.00040 0.00000 0.00004 0.00005 0.00009 -0.00031 D58 2.01080 0.00046 0.00619 0.00671 0.01285 2.02365 D59 2.13853 -0.00012 0.00726 -0.00735 -0.00011 2.13842 D60 -2.01179 -0.00046 -0.00612 -0.00650 -0.01258 -2.02437 D61 -0.00059 0.00000 0.00003 0.00016 0.00018 -0.00040 D62 1.84485 0.00018 0.00527 -0.00021 0.00507 1.84992 D63 -2.32937 0.00028 0.00485 0.00167 0.00666 -2.32271 D64 -0.24488 0.00012 0.00243 0.00191 0.00429 -0.24059 D65 -1.84393 -0.00019 -0.00534 -0.00004 -0.00539 -1.84932 D66 0.24586 -0.00013 -0.00247 -0.00217 -0.00460 0.24126 D67 2.33028 -0.00029 -0.00491 -0.00186 -0.00692 2.32337 D68 0.00014 0.00000 0.00002 -0.00020 -0.00018 -0.00004 D69 2.11456 -0.00015 -0.00324 -0.00170 -0.00494 2.10962 D70 -2.10597 0.00021 -0.00057 0.00303 0.00247 -2.10350 D71 -2.11411 0.00015 0.00326 0.00122 0.00447 -2.10964 D72 0.00030 0.00000 0.00000 -0.00028 -0.00028 0.00002 D73 2.06296 0.00036 0.00267 0.00444 0.00712 2.07008 D74 2.10632 -0.00021 0.00057 -0.00338 -0.00283 2.10349 D75 -2.06245 -0.00036 -0.00270 -0.00488 -0.00759 -2.07003 D76 0.00021 0.00000 -0.00002 -0.00016 -0.00018 0.00003 D77 0.40905 -0.00004 -0.00293 -0.00321 -0.00613 0.40292 D78 2.44853 0.00118 0.00388 0.00715 0.01116 2.45969 D79 -1.69168 -0.00108 -0.00810 -0.01031 -0.01847 -1.71015 D80 -0.40945 0.00005 0.00295 0.00332 0.00625 -0.40320 D81 -2.44892 -0.00118 -0.00390 -0.00707 -0.01109 -2.46001 D82 1.69118 0.00109 0.00809 0.01048 0.01863 1.70981 Item Value Threshold Converged? Maximum Force 0.005049 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029315 0.001800 NO RMS Displacement 0.007191 0.001200 NO Predicted change in Energy=-3.550658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622288 -0.669930 1.486208 2 6 0 0.729519 -1.294232 0.112872 3 6 0 0.728851 1.294372 0.114534 4 6 0 0.621839 0.668268 1.487056 5 1 0 0.553744 -1.281866 2.382253 6 1 0 0.553006 1.279035 2.383879 7 6 0 -0.433428 -0.775413 -0.766259 8 1 0 -0.334181 -1.186423 -1.777402 9 6 0 -0.433717 0.776079 -0.765413 10 1 0 -0.334308 1.188257 -1.776055 11 1 0 0.708790 2.386764 0.149148 12 1 0 0.710023 -2.386680 0.146100 13 6 0 2.036727 0.779192 -0.554553 14 1 0 2.104349 1.170938 -1.577238 15 1 0 2.898185 1.172335 -0.007692 16 6 0 2.037103 -0.777554 -0.555580 17 1 0 2.104933 -1.167938 -1.578772 18 1 0 2.898735 -1.170989 -0.009211 19 8 0 -1.726321 -1.144195 -0.286463 20 8 0 -1.726949 1.143808 -0.285733 21 6 0 -2.334251 -0.000516 0.280830 22 1 0 -3.397805 -0.000679 0.018748 23 1 0 -2.212937 -0.000883 1.372362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512383 0.000000 3 C 2.398192 2.588605 0.000000 4 C 1.338198 2.398204 1.512374 0.000000 5 H 1.087227 2.276212 3.436599 2.146867 0.000000 6 H 2.146876 3.436616 2.276199 1.087228 2.560902 7 C 2.489833 1.547414 2.531936 2.876670 3.338282 8 H 3.439876 2.171685 3.296029 3.874343 4.254438 9 C 2.876784 2.531935 1.547417 2.489867 3.888189 10 H 3.874312 3.295835 2.171611 3.439840 4.917486 11 H 3.337453 3.681234 1.093124 2.179631 4.297633 12 H 2.179637 1.093127 3.681236 3.337461 2.499083 13 C 2.874943 2.540342 1.556801 2.486440 3.882271 14 H 3.869108 3.289938 2.183879 3.440990 4.908991 15 H 3.287153 3.286578 2.176199 2.769496 4.151065 16 C 2.486399 1.556778 2.540366 2.875019 3.329496 17 H 3.440980 2.183889 3.289964 3.869176 4.255453 18 H 2.769395 2.176142 3.286597 3.287239 3.351176 19 O 2.980479 2.492616 3.483573 3.456045 3.512790 20 O 3.456637 3.483843 2.492757 2.980893 4.266569 21 C 3.262235 3.329955 3.329712 3.262012 3.794516 22 H 4.331569 4.326309 4.326156 4.331392 4.779366 23 H 2.915320 3.452118 3.451656 2.914940 3.211748 6 7 8 9 10 6 H 0.000000 7 C 3.888081 0.000000 8 H 4.917503 1.095988 0.000000 9 C 3.338357 1.551493 2.210304 0.000000 10 H 4.254482 2.210320 2.374680 1.095979 0.000000 11 H 2.499071 3.484537 4.191306 2.176247 2.496173 12 H 4.297648 2.176248 2.496164 3.484543 4.191119 13 C 3.329512 2.926309 3.313640 2.479429 2.698371 14 H 4.255443 3.299437 3.397594 2.693837 2.446809 15 H 3.351248 3.933038 4.375362 3.439873 3.684612 16 C 3.882334 2.479499 2.698705 2.926220 3.313241 17 H 4.909048 2.693980 2.447258 3.299318 3.397127 18 H 4.151138 3.439900 3.684900 3.932958 4.374968 19 O 4.265923 1.427507 2.040279 2.363826 3.097890 20 O 3.513305 2.363792 3.097556 1.427503 2.040217 21 C 3.794248 2.304342 3.105314 2.304291 3.105436 22 H 4.779166 3.162907 3.744054 3.162923 3.744317 23 H 3.211199 2.887949 3.854379 2.887798 3.854327 11 12 13 14 15 11 H 0.000000 12 H 4.773445 0.000000 13 C 2.200659 3.503399 0.000000 14 H 2.531053 4.191740 1.097234 0.000000 15 H 2.508563 4.180704 1.093492 1.758878 0.000000 16 C 3.503423 2.200632 1.556747 2.201120 2.200843 17 H 4.191757 2.531065 2.201134 2.338877 2.928210 18 H 4.180736 2.508484 2.200832 2.928204 2.343324 19 O 4.311287 2.768872 4.234599 4.658324 5.179776 20 O 2.768914 4.311572 3.790840 4.043213 4.633571 21 C 3.869954 3.870340 4.517883 4.952363 5.370029 22 H 4.751948 4.752207 5.520056 5.847526 6.404385 23 H 3.966560 3.967296 4.730874 5.358383 5.422597 16 17 18 19 20 16 C 0.000000 17 H 1.097234 0.000000 18 H 1.093490 1.758878 0.000000 19 O 3.790807 4.043406 4.633437 0.000000 20 O 4.234683 4.658266 5.179933 2.288004 0.000000 21 C 4.517976 4.952509 5.370129 1.414002 1.413962 22 H 5.520110 5.847623 6.404439 2.048082 2.048004 23 H 4.731070 5.358657 5.422831 2.072597 2.072627 21 22 23 21 C 0.000000 22 H 1.095370 0.000000 23 H 1.098252 1.798939 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629917 -0.669521 1.480506 2 6 0 0.729021 -1.294316 0.106784 3 6 0 0.728774 1.294289 0.107553 4 6 0 0.629685 0.668676 1.480894 5 1 0 0.566512 -1.281137 2.377149 6 1 0 0.566191 1.279764 2.377892 7 6 0 -0.438961 -0.775614 -0.765716 8 1 0 -0.345690 -1.186988 -1.777279 9 6 0 -0.438999 0.775879 -0.765406 10 1 0 -0.345431 1.187692 -1.776755 11 1 0 0.709089 2.386696 0.141905 12 1 0 0.709545 -2.386749 0.140503 13 6 0 2.032636 0.778668 -0.568987 14 1 0 2.094343 1.170049 -1.592185 15 1 0 2.897337 1.171860 -0.027306 16 6 0 2.032759 -0.778079 -0.569476 17 1 0 2.094546 -1.168827 -1.592912 18 1 0 2.897506 -1.171464 -0.028016 19 8 0 -1.729087 -1.144021 -0.278245 20 8 0 -1.729347 1.143982 -0.278305 21 6 0 -2.333510 -0.000049 0.292194 22 1 0 -3.398578 -0.000131 0.036331 23 1 0 -2.205820 -0.000058 1.382998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387881 1.1642054 1.0614540 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 675.1321519634 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\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000143 0.000006 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670182 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000144260 -0.001031256 -0.000231254 2 6 0.000292087 0.000621197 0.000763886 3 6 0.000286711 -0.000624278 0.000759278 4 6 0.000171352 0.001030100 -0.000226886 5 1 -0.000026008 0.000409332 -0.000181050 6 1 -0.000029260 -0.000410923 -0.000181696 7 6 -0.001284365 -0.001185037 0.000416483 8 1 -0.000099004 -0.000153535 -0.000571906 9 6 -0.001291189 0.001183063 0.000407343 10 1 -0.000101950 0.000151648 -0.000576631 11 1 -0.000008448 0.000487537 0.000034157 12 1 -0.000009289 -0.000485861 0.000035015 13 6 -0.000023730 -0.000313442 -0.000026861 14 1 0.000017258 -0.000055331 -0.000165631 15 1 0.000458474 -0.000082775 0.000176504 16 6 -0.000019189 0.000316813 -0.000026167 17 1 0.000015760 0.000056549 -0.000165799 18 1 0.000462788 0.000082356 0.000174187 19 8 0.001053688 0.000997267 -0.000145023 20 8 0.001069082 -0.000982272 -0.000138139 21 6 -0.000263036 -0.000010783 -0.000768925 22 1 -0.000707568 -0.000002578 -0.000116595 23 1 -0.000108424 0.000002208 0.000755708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291189 RMS 0.000527805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844291 RMS 0.000255507 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=-3.55D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5674D-01 Trust test= 1.06D+00 RLast= 8.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01270 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07466 0.07569 0.07740 0.07809 0.08307 Eigenvalues --- 0.08388 0.08822 0.09076 0.09869 0.10130 Eigenvalues --- 0.11743 0.12150 0.12376 0.14931 0.16000 Eigenvalues --- 0.16847 0.18518 0.20509 0.23413 0.24226 Eigenvalues --- 0.25538 0.25596 0.27293 0.27653 0.28064 Eigenvalues --- 0.30084 0.32585 0.32903 0.33015 0.33094 Eigenvalues --- 0.33181 0.33194 0.33354 0.33377 0.33845 Eigenvalues --- 0.34079 0.35502 0.35897 0.36213 0.36487 Eigenvalues --- 0.37862 0.39054 0.51526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22788410D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07223 -0.07223 Iteration 1 RMS(Cart)= 0.00577995 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85799 -0.00050 -0.00014 -0.00171 -0.00186 2.85613 R2 2.52883 0.00035 0.00032 0.00051 0.00082 2.52965 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05373 R4 2.92419 0.00084 -0.00007 0.00328 0.00321 2.92740 R5 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R6 2.94188 0.00045 -0.00002 0.00169 0.00167 2.94355 R7 2.85797 -0.00049 -0.00015 -0.00170 -0.00184 2.85613 R8 2.92419 0.00084 -0.00007 0.00330 0.00323 2.92742 R9 2.06571 0.00049 -0.00003 0.00127 0.00124 2.06695 R10 2.94193 0.00045 -0.00002 0.00164 0.00162 2.94355 R11 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R12 2.07112 0.00058 0.00007 0.00161 0.00168 2.07280 R13 2.93190 0.00063 0.00018 0.00267 0.00285 2.93475 R14 2.69760 -0.00071 -0.00114 -0.00204 -0.00318 2.69442 R15 2.07110 0.00058 0.00007 0.00162 0.00169 2.07279 R16 2.69759 -0.00072 -0.00114 -0.00205 -0.00318 2.69441 R17 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06640 0.00042 -0.00022 0.00114 0.00093 2.06733 R19 2.94183 -0.00027 0.00037 -0.00130 -0.00094 2.94089 R20 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R22 2.67208 -0.00006 -0.00109 -0.00048 -0.00157 2.67051 R23 2.67200 -0.00005 -0.00109 -0.00045 -0.00153 2.67047 R24 2.06995 0.00071 0.00035 0.00209 0.00244 2.07239 R25 2.07540 0.00074 0.00052 0.00219 0.00271 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11825 0.00021 0.00080 0.00183 0.00263 2.12088 A3 2.16796 -0.00028 -0.00093 -0.00193 -0.00286 2.16510 A4 1.90097 0.00010 -0.00009 0.00040 0.00031 1.90128 A5 1.96456 0.00001 0.00023 -0.00035 -0.00012 1.96444 A6 1.88857 -0.00017 0.00018 -0.00056 -0.00038 1.88820 A7 1.91658 -0.00010 0.00015 -0.00034 -0.00019 1.91639 A8 1.85045 0.00011 -0.00049 0.00113 0.00063 1.85108 A9 1.93876 0.00006 -0.00002 -0.00019 -0.00020 1.93855 A10 1.90101 0.00010 -0.00010 0.00044 0.00035 1.90136 A11 1.96457 0.00001 0.00023 -0.00034 -0.00011 1.96446 A12 1.88861 -0.00017 0.00018 -0.00062 -0.00044 1.88817 A13 1.91658 -0.00010 0.00013 -0.00034 -0.00020 1.91638 A14 1.85035 0.00011 -0.00048 0.00116 0.00067 1.85103 A15 1.93877 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16797 -0.00028 -0.00093 -0.00194 -0.00287 2.16510 A18 2.11824 0.00021 0.00080 0.00184 0.00264 2.12088 A19 1.90748 0.00001 -0.00050 0.00026 -0.00025 1.90723 A20 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A21 1.98570 0.00044 0.00001 0.00325 0.00327 1.98897 A22 1.95577 0.00007 -0.00052 -0.00085 -0.00137 1.95440 A23 1.87048 -0.00010 0.00107 -0.00092 0.00015 1.87063 A24 1.83173 -0.00026 -0.00017 -0.00081 -0.00099 1.83074 A25 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A26 1.90738 0.00001 -0.00051 0.00031 -0.00020 1.90718 A27 1.98588 0.00044 0.00000 0.00319 0.00319 1.98907 A28 1.95580 0.00007 -0.00052 -0.00086 -0.00138 1.95442 A29 1.83170 -0.00026 -0.00017 -0.00080 -0.00097 1.83073 A30 1.87041 -0.00010 0.00107 -0.00091 0.00017 1.87058 A31 1.91156 0.00000 -0.00028 0.00045 0.00017 1.91173 A32 1.90490 0.00016 -0.00024 0.00205 0.00181 1.90671 A33 1.90859 0.00005 0.00009 -0.00004 0.00005 1.90865 A34 1.86420 0.00004 0.00042 0.00051 0.00093 1.86513 A35 1.93521 -0.00003 -0.00008 -0.00093 -0.00101 1.93420 A36 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93683 A37 1.90859 0.00005 0.00009 -0.00002 0.00007 1.90865 A38 1.91160 0.00001 -0.00028 0.00041 0.00013 1.91173 A39 1.90485 0.00016 -0.00025 0.00210 0.00186 1.90671 A40 1.93523 -0.00003 -0.00008 -0.00096 -0.00104 1.93418 A41 1.93870 -0.00022 0.00009 -0.00195 -0.00186 1.93684 A42 1.86420 0.00004 0.00043 0.00050 0.00092 1.86513 A43 1.89156 0.00063 0.00013 0.00444 0.00454 1.89610 A44 1.89154 0.00063 0.00013 0.00445 0.00455 1.89609 A45 1.88512 -0.00063 0.00030 -0.00116 -0.00089 1.88422 A46 1.89794 0.00027 0.00063 0.00139 0.00202 1.89996 A47 1.92941 0.00011 0.00039 0.00007 0.00047 1.92988 A48 1.89787 0.00027 0.00063 0.00142 0.00205 1.89992 A49 1.92951 0.00011 0.00038 0.00004 0.00044 1.92994 A50 1.92309 -0.00013 -0.00226 -0.00170 -0.00396 1.91913 D1 -0.99475 -0.00008 0.00020 -0.00100 -0.00080 -0.99555 D2 -3.12459 -0.00003 -0.00007 -0.00062 -0.00070 -3.12528 D3 1.00937 0.00001 -0.00033 0.00024 -0.00009 1.00928 D4 2.14805 -0.00007 0.00017 -0.00219 -0.00203 2.14602 D5 0.01822 -0.00002 -0.00011 -0.00182 -0.00192 0.01629 D6 -2.13101 0.00002 -0.00037 -0.00095 -0.00132 -2.13233 D7 -0.00015 0.00000 -0.00001 0.00022 0.00021 0.00006 D8 -3.14021 0.00001 -0.00010 -0.00138 -0.00148 3.14150 D9 3.14020 -0.00001 0.00003 0.00146 0.00148 -3.14151 D10 0.00014 0.00000 -0.00006 -0.00015 -0.00021 -0.00007 D11 3.09447 -0.00006 -0.00109 -0.00130 -0.00239 3.09208 D12 0.94516 -0.00005 -0.00019 0.00021 0.00001 0.94517 D13 -1.09899 0.00010 -0.00008 -0.00016 -0.00023 -1.09922 D14 -1.03008 -0.00005 -0.00077 -0.00169 -0.00246 -1.03254 D15 3.10380 -0.00004 0.00013 -0.00018 -0.00006 3.10374 D16 1.05965 0.00012 0.00024 -0.00055 -0.00030 1.05935 D17 1.06577 0.00003 -0.00100 -0.00144 -0.00244 1.06334 D18 -1.08354 0.00004 -0.00010 0.00007 -0.00004 -1.08357 D19 -3.12769 0.00020 0.00001 -0.00030 -0.00028 -3.12796 D20 -0.95599 0.00001 0.00035 -0.00028 0.00007 -0.95592 D21 -3.07996 0.00001 0.00057 0.00066 0.00123 -3.07873 D22 1.16801 -0.00012 0.00036 -0.00137 -0.00102 1.16699 D23 1.08107 0.00010 0.00008 0.00049 0.00057 1.08164 D24 -1.04290 0.00010 0.00030 0.00144 0.00173 -1.04117 D25 -3.07812 -0.00004 0.00009 -0.00060 -0.00051 -3.07863 D26 -3.12078 0.00008 -0.00005 0.00066 0.00061 -3.12017 D27 1.03844 0.00008 0.00017 0.00161 0.00178 1.04021 D28 -0.99678 -0.00006 -0.00004 -0.00043 -0.00047 -0.99725 D29 0.99489 0.00008 -0.00018 0.00070 0.00051 0.99540 D30 -2.14818 0.00007 -0.00010 0.00224 0.00215 -2.14604 D31 3.12476 0.00003 0.00007 0.00036 0.00043 3.12518 D32 -0.01832 0.00003 0.00016 0.00190 0.00206 -0.01626 D33 -1.00915 -0.00001 0.00035 -0.00058 -0.00023 -1.00938 D34 2.13095 -0.00002 0.00043 0.00097 0.00141 2.13236 D35 -0.94489 0.00005 0.00018 -0.00025 -0.00007 -0.94496 D36 -3.09417 0.00007 0.00107 0.00124 0.00231 -3.09186 D37 1.09933 -0.00010 0.00006 0.00009 0.00014 1.09947 D38 -3.10356 0.00004 -0.00013 0.00009 -0.00004 -3.10359 D39 1.03035 0.00005 0.00076 0.00158 0.00235 1.03269 D40 -1.05934 -0.00012 -0.00025 0.00044 0.00018 -1.05916 D41 1.08382 -0.00004 0.00008 -0.00015 -0.00006 1.08376 D42 -1.06546 -0.00003 0.00098 0.00134 0.00232 -1.06314 D43 3.12804 -0.00020 -0.00003 0.00019 0.00015 3.12819 D44 3.07994 -0.00001 -0.00055 -0.00060 -0.00115 3.07879 D45 -1.16803 0.00012 -0.00033 0.00144 0.00110 -1.16693 D46 0.95601 -0.00001 -0.00033 0.00029 -0.00004 0.95597 D47 1.04286 -0.00010 -0.00027 -0.00141 -0.00168 1.04118 D48 3.07808 0.00004 -0.00006 0.00063 0.00057 3.07865 D49 -1.08106 -0.00010 -0.00005 -0.00052 -0.00058 -1.08164 D50 -1.03842 -0.00008 -0.00014 -0.00159 -0.00173 -1.04015 D51 0.99680 0.00006 0.00008 0.00045 0.00053 0.99732 D52 3.12084 -0.00008 0.00008 -0.00070 -0.00062 3.12022 D53 -0.00021 0.00000 0.00001 0.00008 0.00009 -0.00013 D54 2.12019 -0.00005 -0.00089 -0.00076 -0.00165 2.11853 D55 -2.13903 -0.00028 0.00003 -0.00273 -0.00270 -2.14173 D56 -2.12072 0.00005 0.00091 0.00097 0.00188 -2.11884 D57 -0.00031 0.00000 0.00001 0.00013 0.00014 -0.00018 D58 2.02365 -0.00023 0.00093 -0.00184 -0.00091 2.02274 D59 2.13842 0.00029 -0.00001 0.00296 0.00295 2.14137 D60 -2.02437 0.00024 -0.00091 0.00212 0.00121 -2.02316 D61 -0.00040 0.00000 0.00001 0.00015 0.00016 -0.00024 D62 1.84992 -0.00005 0.00037 0.00742 0.00779 1.85770 D63 -2.32271 0.00017 0.00048 0.00913 0.00963 -2.31309 D64 -0.24059 0.00007 0.00031 0.00730 0.00762 -0.23297 D65 -1.84932 0.00004 -0.00039 -0.00763 -0.00803 -1.85735 D66 0.24126 -0.00008 -0.00033 -0.00755 -0.00789 0.23337 D67 2.32337 -0.00018 -0.00050 -0.00938 -0.00989 2.31348 D68 -0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00002 D69 2.10962 0.00002 -0.00036 -0.00008 -0.00044 2.10918 D70 -2.10350 -0.00009 0.00018 -0.00134 -0.00116 -2.10466 D71 -2.10964 -0.00002 0.00032 0.00009 0.00041 -2.10923 D72 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 D73 2.07008 -0.00011 0.00051 -0.00128 -0.00076 2.06932 D74 2.10349 0.00009 -0.00020 0.00132 0.00111 2.10460 D75 -2.07003 0.00011 -0.00055 0.00120 0.00065 -2.06938 D76 0.00003 0.00000 -0.00001 -0.00005 -0.00007 -0.00004 D77 0.40292 -0.00028 -0.00044 -0.01309 -0.01352 0.38940 D78 2.45969 -0.00016 0.00081 -0.01128 -0.01048 2.44921 D79 -1.71015 -0.00008 -0.00133 -0.01245 -0.01378 -1.72393 D80 -0.40320 0.00028 0.00045 0.01319 0.01363 -0.38957 D81 -2.46001 0.00016 -0.00080 0.01140 0.01060 -2.44940 D82 1.70981 0.00008 0.00135 0.01257 0.01391 1.72372 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.045588 0.001800 NO RMS Displacement 0.005779 0.001200 NO Predicted change in Energy=-3.110040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628447 -0.670116 1.487575 2 6 0 0.731969 -1.294349 0.115007 3 6 0 0.731356 1.294514 0.116626 4 6 0 0.628175 0.668518 1.488415 5 1 0 0.560897 -1.279221 2.385088 6 1 0 0.560311 1.276469 2.386687 7 6 0 -0.434954 -0.776156 -0.762212 8 1 0 -0.336468 -1.186084 -1.774831 9 6 0 -0.435261 0.776846 -0.761335 10 1 0 -0.336757 1.187976 -1.773462 11 1 0 0.711924 2.387560 0.151712 12 1 0 0.713074 -2.387448 0.148750 13 6 0 2.038332 0.778942 -0.555910 14 1 0 2.103159 1.169673 -1.579305 15 1 0 2.902694 1.170347 -0.011411 16 6 0 2.038690 -0.777310 -0.556899 17 1 0 2.103673 -1.166695 -1.580797 18 1 0 2.903250 -1.169014 -0.012929 19 8 0 -1.726751 -1.143160 -0.283097 20 8 0 -1.727316 1.142775 -0.282118 21 6 0 -2.342611 -0.000573 0.275706 22 1 0 -3.404578 -0.000691 0.002043 23 1 0 -2.237061 -0.001050 1.370314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511399 0.000000 3 C 2.397887 2.588864 0.000000 4 C 1.338634 2.397888 1.511398 0.000000 5 H 1.086785 2.276568 3.434980 2.145282 0.000000 6 H 2.145283 3.434982 2.276568 1.086786 2.555690 7 C 2.490704 1.549112 2.533833 2.877959 3.339205 8 H 3.441014 2.173653 3.297154 3.875417 4.256626 9 C 2.877980 2.533821 1.549126 2.490784 3.888408 10 H 3.875369 3.297033 2.173625 3.441042 4.917965 11 H 3.337796 3.682147 1.093782 2.179196 4.296052 12 H 2.179184 1.093783 3.682148 3.337789 2.500506 13 C 2.874609 2.540719 1.557660 2.485961 3.881793 14 H 3.868508 3.289721 2.184859 3.440587 4.908367 15 H 3.287318 3.286755 2.178650 2.770333 4.150615 16 C 2.485990 1.557661 2.540711 2.874592 3.330326 17 H 3.440609 2.184861 3.289688 3.868483 4.256884 18 H 2.770404 2.178655 3.286773 3.287328 3.353990 19 O 2.984293 2.495325 3.484871 3.459206 3.517251 20 O 3.459481 3.485020 2.495414 2.984634 4.268017 21 C 3.277819 3.339569 3.339435 3.277790 3.809828 22 H 4.349738 4.335589 4.335508 4.349740 4.799847 23 H 2.944917 3.473263 3.472999 2.944800 3.239144 6 7 8 9 10 6 H 0.000000 7 C 3.888365 0.000000 8 H 4.917989 1.096877 0.000000 9 C 3.339285 1.553001 2.211341 0.000000 10 H 4.256688 2.211353 2.374061 1.096874 0.000000 11 H 2.500525 3.487074 4.193045 2.178093 2.499005 12 H 4.296043 2.178092 2.498996 3.487074 4.192935 13 C 3.330309 2.928828 3.314630 2.482109 2.700146 14 H 4.256862 3.300895 3.396999 2.695731 2.447698 15 H 3.353937 3.936048 4.376596 3.443715 3.687706 16 C 3.881792 2.482151 2.700340 2.928759 3.314382 17 H 4.908354 2.695780 2.447920 3.300766 3.396660 18 H 4.150651 3.443744 3.687867 3.936006 4.376360 19 O 4.267670 1.425827 2.039607 2.362854 3.096363 20 O 3.517617 2.362834 3.096165 1.425819 2.039560 21 C 3.809728 2.306069 3.103989 2.306039 3.104059 22 H 4.799792 3.162925 3.738414 3.162934 3.738565 23 H 3.238882 2.897593 3.861153 2.897505 3.861122 11 12 13 14 15 11 H 0.000000 12 H 4.775010 0.000000 13 C 2.201759 3.504123 0.000000 14 H 2.532826 4.191852 1.097365 0.000000 15 H 2.511512 4.180669 1.093983 1.759985 0.000000 16 C 3.504118 2.201759 1.556252 2.200048 2.199415 17 H 4.191812 2.532851 2.200038 2.336369 2.926290 18 H 4.180699 2.511492 2.199419 2.926284 2.339362 19 O 4.313025 2.772632 4.236125 4.658064 5.182459 20 O 2.772650 4.313192 3.793078 4.044250 4.637999 21 C 3.879270 3.879498 4.526796 4.957359 5.382073 22 H 4.761484 4.761637 5.526699 5.848553 6.415075 23 H 3.985846 3.986278 4.753706 5.376650 5.449626 16 17 18 19 20 16 C 0.000000 17 H 1.097366 0.000000 18 H 1.093983 1.759982 0.000000 19 O 3.793067 4.044345 4.637948 0.000000 20 O 4.236158 4.657972 5.182565 2.285936 0.000000 21 C 4.526848 4.957407 5.382158 1.413171 1.413152 22 H 5.526728 5.848570 6.415130 2.049792 2.049748 23 H 4.753818 5.376780 5.449799 2.073307 2.073333 21 22 23 21 C 0.000000 22 H 1.096661 0.000000 23 H 1.099685 1.798683 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636784 -0.669595 1.480337 2 6 0 0.731031 -1.294449 0.107384 3 6 0 0.730921 1.294415 0.107870 4 6 0 0.636772 0.669039 1.480592 5 1 0 0.575105 -1.278294 2.378548 6 1 0 0.575016 1.277396 2.379029 7 6 0 -0.441617 -0.776414 -0.762261 8 1 0 -0.349964 -1.186805 -1.775334 9 6 0 -0.441623 0.776587 -0.762063 10 1 0 -0.349793 1.187256 -1.775005 11 1 0 0.711931 2.387480 0.142605 12 1 0 0.712155 -2.387529 0.141732 13 6 0 2.033285 0.778297 -0.573140 14 1 0 2.091360 1.168567 -1.597116 15 1 0 2.901333 1.169773 -0.034589 16 6 0 2.033341 -0.777956 -0.573448 17 1 0 2.091420 -1.167802 -1.597586 18 1 0 2.901435 -1.169588 -0.035084 19 8 0 -1.730259 -1.142960 -0.274381 20 8 0 -1.730384 1.142976 -0.274401 21 6 0 -2.342162 -0.000009 0.288016 22 1 0 -3.405931 -0.000042 0.021441 23 1 0 -2.229315 -0.000028 1.381896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401081 1.1612055 1.0588897 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 674.8122299669 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\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000679 0.000017 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700920 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 -0.000121250 -0.000138851 -0.000073055 2 6 0.000093528 -0.000003607 0.000345364 3 6 0.000094179 0.000002853 0.000341513 4 6 -0.000141170 0.000139300 -0.000074666 5 1 0.000002065 0.000024177 -0.000076995 6 1 0.000004317 -0.000024006 -0.000076942 7 6 -0.000248316 -0.000263742 -0.000242804 8 1 -0.000015782 -0.000035099 -0.000067110 9 6 -0.000248219 0.000263584 -0.000242697 10 1 -0.000015126 0.000033470 -0.000068109 11 1 0.000004619 0.000090457 -0.000028485 12 1 0.000003992 -0.000090098 -0.000029943 13 6 -0.000250082 -0.000138411 -0.000056755 14 1 0.000039378 0.000046481 -0.000024840 15 1 0.000019802 0.000070841 0.000043994 16 6 -0.000252562 0.000138910 -0.000058784 17 1 0.000038638 -0.000047706 -0.000024523 18 1 0.000019483 -0.000070565 0.000044316 19 8 0.000519139 -0.000197689 0.000154781 20 8 0.000523723 0.000204260 0.000162452 21 6 -0.000242277 -0.000005449 0.000268681 22 1 0.000062195 -0.000001181 -0.000272142 23 1 0.000109723 0.000002070 0.000056749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523723 RMS 0.000163958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385262 RMS 0.000088379 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= -3.07D-05 DEPred=-3.11D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2572D-01 Trust test= 9.88D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01048 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04834 0.04886 Eigenvalues --- 0.04944 0.05005 0.05551 0.06534 0.06857 Eigenvalues --- 0.07467 0.07565 0.07737 0.07812 0.08230 Eigenvalues --- 0.08376 0.08838 0.09668 0.10131 0.10204 Eigenvalues --- 0.11744 0.12147 0.12401 0.15064 0.16000 Eigenvalues --- 0.16866 0.18519 0.21763 0.23597 0.24235 Eigenvalues --- 0.25350 0.25539 0.27288 0.28065 0.28751 Eigenvalues --- 0.29826 0.32515 0.32903 0.33015 0.33088 Eigenvalues --- 0.33190 0.33195 0.33345 0.33377 0.33768 Eigenvalues --- 0.33933 0.34911 0.35916 0.36213 0.36248 Eigenvalues --- 0.37269 0.39081 0.51359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00403736D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98324 0.03612 -0.01936 Iteration 1 RMS(Cart)= 0.00126157 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92740 -0.00010 -0.00007 0.00028 0.00020 2.92760 R5 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R6 2.94355 -0.00011 -0.00003 -0.00025 -0.00029 2.94327 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.92742 -0.00011 -0.00007 0.00026 0.00019 2.92761 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R13 2.93475 0.00025 0.00000 0.00177 0.00177 2.93651 R14 2.69442 -0.00039 -0.00025 -0.00112 -0.00137 2.69305 R15 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07315 R16 2.69441 -0.00038 -0.00025 -0.00111 -0.00137 2.69304 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06757 R19 2.94089 0.00007 0.00011 -0.00035 -0.00024 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06757 R22 2.67051 0.00021 -0.00027 0.00042 0.00015 2.67066 R23 2.67047 0.00021 -0.00027 0.00044 0.00017 2.67064 R24 2.07239 0.00001 0.00005 0.00025 0.00030 2.07269 R25 2.07810 0.00007 0.00009 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12088 -0.00004 0.00017 0.00003 0.00020 2.12108 A3 2.16510 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A4 1.90128 -0.00006 -0.00003 -0.00081 -0.00084 1.90044 A5 1.96444 0.00001 0.00006 0.00028 0.00034 1.96478 A6 1.88820 0.00005 0.00005 0.00069 0.00075 1.88895 A7 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91633 A8 1.85108 -0.00005 -0.00014 -0.00007 -0.00021 1.85087 A9 1.93855 0.00003 0.00000 -0.00001 -0.00001 1.93854 A10 1.90136 -0.00006 -0.00003 -0.00085 -0.00088 1.90048 A11 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A12 1.88817 0.00005 0.00006 0.00071 0.00076 1.88893 A13 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A14 1.85103 -0.00005 -0.00014 -0.00004 -0.00018 1.85085 A15 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A17 2.16510 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A18 2.12088 -0.00004 0.00017 0.00003 0.00020 2.12108 A19 1.90723 0.00010 -0.00013 0.00092 0.00079 1.90802 A20 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A21 1.98897 -0.00024 -0.00005 -0.00201 -0.00206 1.98691 A22 1.95440 -0.00002 -0.00012 0.00061 0.00050 1.95489 A23 1.87063 0.00007 0.00028 0.00062 0.00091 1.87154 A24 1.83074 0.00009 -0.00003 0.00006 0.00003 1.83078 A25 1.91170 0.00000 0.00005 -0.00024 -0.00019 1.91151 A26 1.90718 0.00010 -0.00013 0.00094 0.00081 1.90798 A27 1.98907 -0.00024 -0.00005 -0.00206 -0.00211 1.98696 A28 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95491 A29 1.83073 0.00009 -0.00003 0.00007 0.00004 1.83077 A30 1.87058 0.00008 0.00028 0.00065 0.00094 1.87152 A31 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A32 1.90671 -0.00006 -0.00010 -0.00030 -0.00039 1.90632 A33 1.90865 0.00003 0.00002 0.00022 0.00024 1.90888 A34 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86496 A35 1.93420 0.00003 -0.00001 0.00020 0.00020 1.93440 A36 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A37 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A38 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A39 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A40 1.93418 0.00003 0.00000 0.00021 0.00021 1.93439 A41 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86496 A43 1.89610 -0.00012 -0.00004 0.00092 0.00088 1.89698 A44 1.89609 -0.00012 -0.00004 0.00093 0.00088 1.89697 A45 1.88422 0.00010 0.00010 0.00054 0.00063 1.88486 A46 1.89996 -0.00010 0.00014 -0.00089 -0.00075 1.89921 A47 1.92988 -0.00005 0.00010 -0.00011 -0.00002 1.92987 A48 1.89992 -0.00009 0.00013 -0.00087 -0.00073 1.89919 A49 1.92994 -0.00005 0.00010 -0.00014 -0.00005 1.92990 A50 1.91913 0.00019 -0.00054 0.00142 0.00088 1.92001 D1 -0.99555 -0.00003 0.00007 -0.00073 -0.00067 -0.99622 D2 -3.12528 -0.00001 -0.00001 -0.00021 -0.00022 -3.12550 D3 1.00928 -0.00010 -0.00009 -0.00087 -0.00096 1.00832 D4 2.14602 0.00000 0.00008 -0.00078 -0.00070 2.14533 D5 0.01629 0.00002 0.00000 -0.00025 -0.00025 0.01604 D6 -2.13233 -0.00006 -0.00008 -0.00091 -0.00099 -2.13332 D7 0.00006 0.00000 -0.00001 -0.00008 -0.00008 -0.00002 D8 3.14150 0.00004 0.00000 0.00001 0.00001 3.14151 D9 -3.14151 -0.00004 -0.00002 -0.00003 -0.00005 -3.14156 D10 -0.00007 0.00000 -0.00001 0.00005 0.00004 -0.00003 D11 3.09208 0.00004 -0.00025 0.00166 0.00140 3.09349 D12 0.94517 0.00001 -0.00005 0.00045 0.00039 0.94557 D13 -1.09922 0.00005 -0.00002 0.00178 0.00176 -1.09745 D14 -1.03254 0.00003 -0.00017 0.00140 0.00123 -1.03131 D15 3.10374 0.00000 0.00003 0.00019 0.00022 3.10396 D16 1.05935 0.00004 0.00007 0.00152 0.00159 1.06094 D17 1.06334 0.00004 -0.00023 0.00128 0.00105 1.06439 D18 -1.08357 0.00001 -0.00003 0.00007 0.00004 -1.08353 D19 -3.12796 0.00005 0.00001 0.00141 0.00141 -3.12655 D20 -0.95592 0.00009 0.00009 0.00085 0.00095 -0.95498 D21 -3.07873 0.00003 0.00013 0.00031 0.00044 -3.07829 D22 1.16699 0.00008 0.00011 0.00066 0.00077 1.16776 D23 1.08164 0.00002 0.00001 0.00022 0.00023 1.08187 D24 -1.04117 -0.00004 0.00005 -0.00033 -0.00028 -1.04144 D25 -3.07863 0.00000 0.00003 0.00002 0.00006 -3.07858 D26 -3.12017 0.00002 -0.00002 0.00004 0.00001 -3.12016 D27 1.04021 -0.00004 0.00002 -0.00051 -0.00050 1.03972 D28 -0.99725 0.00000 0.00000 -0.00016 -0.00016 -0.99742 D29 0.99540 0.00003 -0.00006 0.00087 0.00081 0.99621 D30 -2.14604 0.00000 -0.00006 0.00078 0.00072 -2.14532 D31 3.12518 0.00002 0.00001 0.00032 0.00033 3.12551 D32 -0.01626 -0.00002 0.00001 0.00023 0.00024 -0.01602 D33 -1.00938 0.00010 0.00010 0.00098 0.00108 -1.00831 D34 2.13236 0.00006 0.00009 0.00090 0.00099 2.13335 D35 -0.94496 -0.00001 0.00005 -0.00052 -0.00047 -0.94543 D36 -3.09186 -0.00004 0.00025 -0.00173 -0.00148 -3.09334 D37 1.09947 -0.00005 0.00001 -0.00188 -0.00186 1.09761 D38 -3.10359 0.00000 -0.00004 -0.00022 -0.00026 -3.10385 D39 1.03269 -0.00003 0.00016 -0.00144 -0.00127 1.03142 D40 -1.05916 -0.00004 -0.00007 -0.00158 -0.00165 -1.06081 D41 1.08376 -0.00001 0.00002 -0.00013 -0.00010 1.08365 D42 -1.06314 -0.00004 0.00022 -0.00134 -0.00112 -1.06426 D43 3.12819 -0.00005 -0.00001 -0.00149 -0.00150 3.12669 D44 3.07879 -0.00004 -0.00013 -0.00029 -0.00042 3.07837 D45 -1.16693 -0.00008 -0.00011 -0.00065 -0.00075 -1.16768 D46 0.95597 -0.00009 -0.00009 -0.00083 -0.00092 0.95505 D47 1.04118 0.00004 -0.00004 0.00037 0.00032 1.04150 D48 3.07865 0.00000 -0.00003 0.00001 -0.00001 3.07864 D49 -1.08164 -0.00002 0.00000 -0.00018 -0.00018 -1.08182 D50 -1.04015 0.00004 -0.00001 0.00052 0.00051 -1.03963 D51 0.99732 0.00000 0.00001 0.00017 0.00018 0.99750 D52 3.12022 -0.00002 0.00003 -0.00002 0.00001 3.12023 D53 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D54 2.11853 0.00011 -0.00021 0.00146 0.00125 2.11978 D55 -2.14173 0.00023 0.00005 0.00257 0.00262 -2.13911 D56 -2.11884 -0.00011 0.00021 -0.00138 -0.00117 -2.12001 D57 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00013 D58 2.02274 0.00013 0.00026 0.00116 0.00142 2.02416 D59 2.14137 -0.00023 -0.00005 -0.00245 -0.00250 2.13886 D60 -2.02316 -0.00013 -0.00026 -0.00103 -0.00129 -2.02445 D61 -0.00024 0.00000 0.00000 0.00008 0.00009 -0.00016 D62 1.85770 -0.00004 -0.00003 0.00186 0.00183 1.85953 D63 -2.31309 -0.00002 -0.00003 0.00220 0.00217 -2.31092 D64 -0.23297 0.00004 -0.00004 0.00323 0.00318 -0.22979 D65 -1.85735 0.00004 0.00003 -0.00197 -0.00195 -1.85930 D66 0.23337 -0.00004 0.00004 -0.00337 -0.00333 0.23004 D67 2.31348 0.00001 0.00003 -0.00233 -0.00230 2.31118 D68 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D69 2.10918 0.00004 -0.00009 0.00054 0.00045 2.10963 D70 -2.10466 0.00005 0.00007 0.00027 0.00034 -2.10432 D71 -2.10923 -0.00004 0.00008 -0.00060 -0.00052 -2.10975 D72 -0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00006 D73 2.06932 0.00001 0.00015 -0.00030 -0.00015 2.06917 D74 2.10460 -0.00005 -0.00007 -0.00032 -0.00040 2.10420 D75 -2.06938 -0.00001 -0.00016 0.00024 0.00008 -2.06930 D76 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D77 0.38940 -0.00005 0.00011 -0.00553 -0.00542 0.38398 D78 2.44921 -0.00016 0.00039 -0.00674 -0.00635 2.44286 D79 -1.72393 -0.00001 -0.00013 -0.00563 -0.00575 -1.72968 D80 -0.38957 0.00005 -0.00011 0.00559 0.00548 -0.38409 D81 -2.44940 0.00016 -0.00039 0.00682 0.00642 -2.44298 D82 1.72372 0.00002 0.00013 0.00571 0.00583 1.72956 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005878 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-5.036432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627555 -0.670164 1.486914 2 6 0 0.732405 -1.294578 0.114907 3 6 0 0.731802 1.294755 0.116502 4 6 0 0.627228 0.668606 1.487737 5 1 0 0.559113 -1.278800 2.384511 6 1 0 0.558459 1.276103 2.386080 7 6 0 -0.434741 -0.776612 -0.762342 8 1 0 -0.337541 -1.187109 -1.775060 9 6 0 -0.435056 0.777324 -0.761455 10 1 0 -0.337892 1.189031 -1.773683 11 1 0 0.712629 2.387981 0.151470 12 1 0 0.713749 -2.387855 0.148542 13 6 0 2.038351 0.778869 -0.556283 14 1 0 2.103395 1.169832 -1.579646 15 1 0 2.902792 1.170248 -0.011629 16 6 0 2.038690 -0.777258 -0.557282 17 1 0 2.103841 -1.166877 -1.581151 18 1 0 2.903336 -1.168963 -0.013187 19 8 0 -1.724614 -1.143486 -0.280111 20 8 0 -1.725150 1.143112 -0.279007 21 6 0 -2.341785 -0.000595 0.276826 22 1 0 -3.402820 -0.000696 -0.001051 23 1 0 -2.239553 -0.001117 1.372018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511056 0.000000 3 C 2.397875 2.589333 0.000000 4 C 1.338770 2.397877 1.511054 0.000000 5 H 1.086647 2.276265 3.434657 2.145048 0.000000 6 H 2.145048 3.434660 2.276265 1.086647 2.554904 7 C 2.489770 1.549220 2.534511 2.877375 3.338056 8 H 3.440802 2.174468 3.298658 3.875604 4.256105 9 C 2.877416 2.534512 1.549225 2.489805 3.887559 10 H 3.875589 3.298579 2.174447 3.440808 4.917864 11 H 3.338099 3.682794 1.093954 2.179256 4.295966 12 H 2.179250 1.093954 3.682793 3.338096 2.500694 13 C 2.874838 2.540703 1.557513 2.486251 3.882063 14 H 3.868782 3.290051 2.184900 3.440804 4.908680 15 H 3.287773 3.286633 2.178329 2.770909 4.151163 16 C 2.486264 1.557510 2.540705 2.874866 3.330892 17 H 3.440809 2.184893 3.290007 3.868780 4.257368 18 H 2.770972 2.178332 3.286683 3.287872 3.355056 19 O 2.979783 2.493153 3.483719 3.455449 3.511969 20 O 3.455672 3.483830 2.493198 2.979970 4.263548 21 C 3.275609 3.339349 3.339247 3.275542 3.806751 22 H 4.348121 4.334474 4.334410 4.348074 4.798059 23 H 2.946376 3.476479 3.476284 2.946244 3.238849 6 7 8 9 10 6 H 0.000000 7 C 3.887499 0.000000 8 H 4.917857 1.097066 0.000000 9 C 3.338088 1.553936 2.212668 0.000000 10 H 4.256132 2.212678 2.376141 1.097064 0.000000 11 H 2.500704 3.488002 4.194717 2.178263 2.499458 12 H 4.295961 2.178266 2.499449 3.488009 4.194641 13 C 3.330889 2.928850 3.315923 2.481902 2.701264 14 H 4.257358 3.301327 3.398753 2.695780 2.449061 15 H 3.355013 3.936109 4.377965 3.443523 3.688796 16 C 3.882108 2.481917 2.701377 2.928794 3.315731 17 H 4.908694 2.695766 2.449154 3.301184 3.398446 18 H 4.151299 3.443534 3.688877 3.936089 4.377790 19 O 4.263263 1.425102 2.039791 2.363084 3.097482 20 O 3.512157 2.363072 3.097347 1.425096 2.039767 21 C 3.806616 2.306272 3.104037 2.306253 3.104092 22 H 4.797953 3.160871 3.735053 3.160879 3.735165 23 H 3.238593 2.900730 3.863720 2.900670 3.863703 11 12 13 14 15 11 H 0.000000 12 H 4.775837 0.000000 13 C 2.201749 3.504210 0.000000 14 H 2.532761 4.192241 1.097430 0.000000 15 H 2.511232 4.180629 1.094113 1.760031 0.000000 16 C 3.504213 2.201744 1.556128 2.200131 2.199361 17 H 4.192191 2.532781 2.200130 2.336710 2.926410 18 H 4.180689 2.511204 2.199364 2.926373 2.339212 19 O 4.312503 2.770886 4.234575 4.657669 5.180573 20 O 2.770880 4.312627 3.791239 4.043529 4.635738 21 C 3.879492 3.879659 4.526281 4.957420 5.381419 22 H 4.760879 4.760993 5.524703 5.846409 6.413421 23 H 3.989098 3.989412 4.756804 5.380022 5.452548 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094113 1.760030 0.000000 19 O 3.791227 4.043553 4.635711 0.000000 20 O 4.234590 4.657553 5.180659 2.286598 0.000000 21 C 4.526313 4.957407 5.381495 1.413252 1.413242 22 H 5.524715 5.846368 6.413471 2.049444 2.049423 23 H 4.756885 5.380081 5.452703 2.073572 2.073585 21 22 23 21 C 0.000000 22 H 1.096819 0.000000 23 H 1.099953 1.799587 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633764 -0.669557 1.480037 2 6 0 0.730950 -1.294675 0.107787 3 6 0 0.730854 1.294658 0.108091 4 6 0 0.633699 0.669213 1.480194 5 1 0 0.570140 -1.277732 2.378301 6 1 0 0.569987 1.277172 2.378597 7 6 0 -0.440901 -0.776919 -0.763291 8 1 0 -0.349349 -1.187940 -1.776324 9 6 0 -0.440912 0.777017 -0.763179 10 1 0 -0.349235 1.188201 -1.776132 11 1 0 0.712084 2.387905 0.142618 12 1 0 0.712269 -2.387932 0.142070 13 6 0 2.033585 0.778181 -0.571608 14 1 0 2.093078 1.168622 -1.595508 15 1 0 2.901083 1.169664 -0.031910 16 6 0 2.033620 -0.777946 -0.571831 17 1 0 2.093066 -1.168088 -1.595848 18 1 0 2.901168 -1.169548 -0.032302 19 8 0 -1.728174 -1.143301 -0.273794 20 8 0 -1.728264 1.143297 -0.273830 21 6 0 -2.342055 -0.000012 0.285957 22 1 0 -3.404601 -0.000044 0.013916 23 1 0 -2.233803 -0.000007 1.380570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400931 1.1621998 1.0594385 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 674.9018824936 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\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000433 0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707242 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000023175 0.000095906 0.000004412 2 6 0.000078182 -0.000026621 0.000001271 3 6 0.000076914 0.000027249 -0.000001188 4 6 -0.000026173 -0.000096347 0.000004260 5 1 -0.000012747 -0.000044572 -0.000011973 6 1 -0.000010752 0.000044669 -0.000011861 7 6 0.000022410 0.000051207 -0.000168219 8 1 -0.000001358 0.000042272 0.000022238 9 6 0.000023620 -0.000051883 -0.000168635 10 1 -0.000002054 -0.000043597 0.000021420 11 1 -0.000004434 -0.000022746 -0.000016810 12 1 -0.000005045 0.000022652 -0.000017393 13 6 -0.000060045 -0.000034090 0.000040465 14 1 0.000010120 0.000025655 0.000014047 15 1 -0.000006832 0.000023427 -0.000016424 16 6 -0.000060215 0.000034554 0.000039643 17 1 0.000010345 -0.000025706 0.000014145 18 1 -0.000006846 -0.000023261 -0.000016392 19 8 0.000128411 -0.000129560 0.000145699 20 8 0.000129829 0.000132989 0.000149464 21 6 -0.000415602 -0.000002787 0.000185130 22 1 0.000081914 -0.000000351 -0.000078780 23 1 0.000073533 0.000000941 -0.000134519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415602 RMS 0.000083270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134381 RMS 0.000032593 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= -6.32D-06 DEPred=-5.04D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4756D-02 Trust test= 1.26D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00724 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05469 0.06535 0.06679 Eigenvalues --- 0.07455 0.07566 0.07740 0.07886 0.08383 Eigenvalues --- 0.08483 0.08779 0.09214 0.10140 0.10347 Eigenvalues --- 0.11747 0.12151 0.12552 0.15288 0.16000 Eigenvalues --- 0.16853 0.18523 0.21841 0.23916 0.24233 Eigenvalues --- 0.25539 0.25942 0.27251 0.28066 0.28827 Eigenvalues --- 0.29994 0.32703 0.32903 0.33015 0.33082 Eigenvalues --- 0.33193 0.33199 0.33359 0.33377 0.33875 Eigenvalues --- 0.34496 0.35557 0.35928 0.36213 0.37141 Eigenvalues --- 0.39091 0.39479 0.52167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.42644407D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40052 -0.36071 -0.06299 0.02318 Iteration 1 RMS(Cart)= 0.00121805 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R8 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.93651 -0.00006 0.00076 -0.00056 0.00020 2.93672 R14 2.69305 0.00005 -0.00031 0.00003 -0.00028 2.69277 R15 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R16 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R17 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R18 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00005 -0.00020 2.94046 R20 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R21 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R22 2.67066 0.00013 0.00035 0.00008 0.00043 2.67109 R23 2.67064 0.00013 0.00036 0.00009 0.00044 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A4 1.90044 -0.00003 -0.00029 -0.00031 -0.00061 1.89984 A5 1.96478 0.00001 0.00006 0.00014 0.00020 1.96498 A6 1.88895 0.00001 0.00023 0.00015 0.00038 1.88933 A7 1.91633 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90048 -0.00003 -0.00031 -0.00032 -0.00063 1.89985 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96499 A12 1.88893 0.00001 0.00023 0.00015 0.00038 1.88931 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A16 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A17 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90802 0.00003 0.00047 0.00003 0.00049 1.90851 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98691 -0.00007 -0.00070 -0.00047 -0.00117 1.98574 A22 1.95489 -0.00002 0.00031 -0.00038 -0.00007 1.95482 A23 1.87154 0.00003 0.00003 0.00059 0.00062 1.87216 A24 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A25 1.91151 0.00000 -0.00015 0.00008 -0.00008 1.91144 A26 1.90798 0.00003 0.00048 0.00003 0.00051 1.90850 A27 1.98696 -0.00007 -0.00072 -0.00049 -0.00120 1.98576 A28 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A29 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A30 1.87152 0.00003 0.00004 0.00059 0.00063 1.87215 A31 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A32 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A33 1.90888 0.00000 0.00007 -0.00001 0.00006 1.90895 A34 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A37 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A38 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A39 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90624 A40 1.93439 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00013 0.00028 0.00016 1.93693 A42 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A43 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89697 0.00001 0.00049 0.00059 0.00108 1.89804 A45 1.88486 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.89921 0.00002 -0.00042 0.00048 0.00006 1.89927 A47 1.92987 -0.00004 -0.00011 -0.00060 -0.00071 1.92916 A48 1.89919 0.00002 -0.00041 0.00048 0.00007 1.89926 A49 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -0.99622 -0.00002 -0.00036 -0.00020 -0.00056 -0.99678 D2 -3.12550 0.00000 -0.00009 0.00008 -0.00001 -3.12551 D3 1.00832 -0.00001 -0.00028 -0.00009 -0.00038 1.00795 D4 2.14533 -0.00002 -0.00041 -0.00075 -0.00116 2.14417 D5 0.01604 0.00000 -0.00014 -0.00046 -0.00061 0.01544 D6 -2.13332 -0.00001 -0.00033 -0.00064 -0.00097 -2.13429 D7 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 D8 3.14151 0.00000 -0.00002 -0.00056 -0.00058 3.14093 D9 -3.14156 0.00000 0.00003 0.00060 0.00063 -3.14094 D10 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D11 3.09349 0.00001 0.00082 -0.00021 0.00061 3.09410 D12 0.94557 0.00002 0.00022 0.00021 0.00043 0.94599 D13 -1.09745 0.00002 0.00072 0.00025 0.00098 -1.09647 D14 -1.03131 0.00000 0.00064 -0.00032 0.00033 -1.03098 D15 3.10396 0.00001 0.00005 0.00010 0.00014 3.10410 D16 1.06094 0.00000 0.00055 0.00014 0.00069 1.06163 D17 1.06439 0.00000 0.00065 -0.00032 0.00033 1.06472 D18 -1.08353 0.00001 0.00005 0.00010 0.00014 -1.08339 D19 -3.12655 0.00001 0.00055 0.00014 0.00070 -3.12585 D20 -0.95498 0.00001 0.00027 0.00002 0.00029 -0.95469 D21 -3.07829 0.00000 0.00004 -0.00002 0.00002 -3.07827 D22 1.16776 0.00002 0.00015 0.00031 0.00047 1.16823 D23 1.08187 -0.00001 0.00009 -0.00019 -0.00010 1.08177 D24 -1.04144 -0.00002 -0.00014 -0.00023 -0.00036 -1.04181 D25 -3.07858 0.00000 -0.00003 0.00011 0.00008 -3.07849 D26 -3.12016 -0.00001 0.00005 -0.00025 -0.00020 -3.12036 D27 1.03972 -0.00002 -0.00018 -0.00029 -0.00047 1.03925 D28 -0.99742 0.00001 -0.00007 0.00004 -0.00002 -0.99744 D29 0.99621 0.00002 0.00040 0.00016 0.00057 0.99678 D30 -2.14532 0.00002 0.00041 0.00074 0.00114 -2.14417 D31 3.12551 0.00000 0.00013 -0.00012 0.00000 3.12552 D32 -0.01602 0.00000 0.00013 0.00045 0.00058 -0.01543 D33 -1.00831 0.00001 0.00031 0.00005 0.00036 -1.00795 D34 2.13335 0.00000 0.00031 0.00062 0.00094 2.13428 D35 -0.94543 -0.00002 -0.00025 -0.00026 -0.00051 -0.94593 D36 -3.09334 -0.00001 -0.00085 0.00016 -0.00069 -3.09403 D37 1.09761 -0.00002 -0.00076 -0.00031 -0.00107 1.09654 D38 -3.10385 -0.00001 -0.00006 -0.00014 -0.00021 -3.10406 D39 1.03142 0.00000 -0.00066 0.00027 -0.00039 1.03103 D40 -1.06081 0.00000 -0.00057 -0.00019 -0.00077 -1.06158 D41 1.08365 -0.00001 -0.00007 -0.00015 -0.00022 1.08343 D42 -1.06426 0.00000 -0.00067 0.00026 -0.00041 -1.06467 D43 3.12669 -0.00001 -0.00058 -0.00020 -0.00078 3.12591 D44 3.07837 0.00000 -0.00004 0.00000 -0.00004 3.07833 D45 -1.16768 -0.00002 -0.00015 -0.00034 -0.00049 -1.16817 D46 0.95505 -0.00001 -0.00026 -0.00005 -0.00031 0.95474 D47 1.04150 0.00002 0.00015 0.00021 0.00036 1.04186 D48 3.07864 0.00000 0.00004 -0.00013 -0.00009 3.07855 D49 -1.08182 0.00001 -0.00008 0.00016 0.00009 -1.08173 D50 -1.03963 0.00002 0.00018 0.00026 0.00044 -1.03919 D51 0.99750 -0.00001 0.00007 -0.00007 -0.00001 0.99750 D52 3.12023 0.00001 -0.00005 0.00022 0.00017 3.12040 D53 -0.00010 0.00000 0.00001 0.00004 0.00006 -0.00004 D54 2.11978 0.00002 0.00072 -0.00012 0.00060 2.12038 D55 -2.13911 0.00006 0.00093 0.00049 0.00142 -2.13770 D56 -2.12001 -0.00002 -0.00068 0.00022 -0.00047 -2.12047 D57 -0.00013 0.00000 0.00002 0.00005 0.00007 -0.00006 D58 2.02416 0.00004 0.00024 0.00066 0.00089 2.02505 D59 2.13886 -0.00006 -0.00088 -0.00039 -0.00127 2.13759 D60 -2.02445 -0.00004 -0.00018 -0.00055 -0.00073 -2.02518 D61 -0.00016 0.00000 0.00004 0.00005 0.00009 -0.00007 D62 1.85953 0.00002 0.00093 0.00199 0.00292 1.86245 D63 -2.31092 0.00003 0.00110 0.00214 0.00324 -2.30768 D64 -0.22979 0.00003 0.00148 0.00206 0.00355 -0.22624 D65 -1.85930 -0.00002 -0.00097 -0.00208 -0.00306 -1.86235 D66 0.23004 -0.00003 -0.00154 -0.00215 -0.00370 0.22635 D67 2.31118 -0.00003 -0.00115 -0.00224 -0.00339 2.30779 D68 -0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00004 D69 2.10963 0.00000 0.00028 -0.00020 0.00008 2.10971 D70 -2.10432 0.00000 0.00003 -0.00005 -0.00002 -2.10434 D71 -2.10975 0.00000 -0.00030 0.00024 -0.00006 -2.10980 D72 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 D73 2.06917 0.00000 -0.00026 0.00017 -0.00009 2.06908 D74 2.10420 0.00000 -0.00005 0.00009 0.00004 2.10425 D75 -2.06930 0.00000 0.00024 -0.00012 0.00011 -2.06919 D76 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 D77 0.38398 -0.00007 -0.00257 -0.00361 -0.00618 0.37780 D78 2.44286 -0.00007 -0.00322 -0.00271 -0.00594 2.43692 D79 -1.72968 0.00003 -0.00243 -0.00256 -0.00498 -1.73466 D80 -0.38409 0.00007 0.00259 0.00365 0.00624 -0.37785 D81 -2.44298 0.00007 0.00325 0.00275 0.00601 -2.43697 D82 1.72956 -0.00003 0.00246 0.00260 0.00506 1.73461 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008290 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-1.527720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627879 -0.670159 1.486710 2 6 0 0.733120 -1.294546 0.114839 3 6 0 0.732542 1.294740 0.116413 4 6 0 0.627575 0.668639 1.487524 5 1 0 0.558619 -1.278922 2.384128 6 1 0 0.558038 1.276279 2.385682 7 6 0 -0.434616 -0.776651 -0.761852 8 1 0 -0.338487 -1.187063 -1.774724 9 6 0 -0.434943 0.777392 -0.760936 10 1 0 -0.338932 1.189043 -1.773315 11 1 0 0.713399 2.388007 0.151168 12 1 0 0.714463 -2.387862 0.148266 13 6 0 2.038724 0.778809 -0.556608 14 1 0 2.103570 1.170005 -1.579912 15 1 0 2.903306 1.170368 -0.012222 16 6 0 2.039056 -0.777215 -0.557583 17 1 0 2.104016 -1.167100 -1.581381 18 1 0 2.903833 -1.169091 -0.013735 19 8 0 -1.723386 -1.143758 -0.277292 20 8 0 -1.723897 1.143385 -0.276029 21 6 0 -2.342929 -0.000629 0.277094 22 1 0 -3.402817 -0.000705 -0.005072 23 1 0 -2.243939 -0.001216 1.372456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510949 0.000000 3 C 2.397811 2.589287 0.000000 4 C 1.338798 2.397811 1.510949 0.000000 5 H 1.086622 2.276042 3.434606 2.145145 0.000000 6 H 2.145145 3.434606 2.276043 1.086622 2.555201 7 C 2.489231 1.549325 2.534614 2.876944 3.337062 8 H 3.440641 2.174935 3.298917 3.875457 4.255501 9 C 2.876962 2.534617 1.549327 2.489246 3.886775 10 H 3.875451 3.298884 2.174926 3.440644 4.917396 11 H 3.338168 3.682785 1.093986 2.179321 4.296095 12 H 2.179320 1.093986 3.682784 3.338167 2.500623 13 C 2.874915 2.540520 1.557323 2.486354 3.882382 14 H 3.868855 3.290034 2.184673 3.440799 4.908944 15 H 3.288146 3.286587 2.178125 2.771267 4.151996 16 C 2.486366 1.557321 2.540521 2.874932 3.331226 17 H 3.440802 2.184665 3.290000 3.868849 4.257466 18 H 2.771323 2.178133 3.286625 3.288218 3.355866 19 O 2.977322 2.492173 3.483226 3.453459 3.508414 20 O 3.453555 3.483277 2.492191 2.977402 4.260737 21 C 3.276758 3.341052 3.341007 3.276730 3.806915 22 H 4.349723 4.335248 4.335220 4.349704 4.799488 23 H 2.950912 3.480975 3.480889 2.950855 3.241966 6 7 8 9 10 6 H 0.000000 7 C 3.886753 0.000000 8 H 4.917396 1.097082 0.000000 9 C 3.337079 1.554043 2.212726 0.000000 10 H 4.255516 2.212728 2.376106 1.097081 0.000000 11 H 2.500626 3.488065 4.194836 2.178233 2.499710 12 H 4.296094 2.178233 2.499702 3.488068 4.194802 13 C 3.331212 2.928991 3.316563 2.482092 2.702206 14 H 4.257452 3.301678 3.399613 2.696093 2.450221 15 H 3.355807 3.936311 4.378712 3.443677 3.689702 16 C 3.882403 2.482091 2.702243 2.928964 3.316474 17 H 4.908944 2.696058 2.450225 3.301590 3.399447 18 H 4.152082 3.443679 3.689721 3.936309 4.378634 19 O 4.260622 1.424954 2.040128 2.363221 3.097864 20 O 3.508502 2.363220 3.097811 1.424952 2.040118 21 C 3.806868 2.307223 3.104090 2.307213 3.104111 22 H 4.799454 3.159909 3.732189 3.159911 3.732235 23 H 3.241866 2.903485 3.865453 2.903456 3.865443 11 12 13 14 15 11 H 0.000000 12 H 4.775870 0.000000 13 C 2.201580 3.504043 0.000000 14 H 2.532339 4.192211 1.097448 0.000000 15 H 2.510983 4.180645 1.094156 1.759895 0.000000 16 C 3.504044 2.201579 1.556024 2.200224 2.199415 17 H 4.192174 2.532350 2.200223 2.337105 2.926581 18 H 4.180686 2.510973 2.199417 2.926551 2.339460 19 O 4.312176 2.769838 4.234118 4.657887 5.179934 20 O 2.769836 4.312230 3.790641 4.043554 4.634796 21 C 3.881054 3.881124 4.527855 4.958852 5.383115 22 H 4.761678 4.761725 5.524690 5.845595 6.413941 23 H 3.993217 3.993353 4.761400 5.384151 5.457479 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094156 1.759893 0.000000 19 O 3.790631 4.043538 4.634788 0.000000 20 O 4.234122 4.657811 5.179983 2.287143 0.000000 21 C 4.527865 4.958821 5.383158 1.413478 1.413476 22 H 5.524691 5.845549 6.413971 2.049674 2.049666 23 H 4.761436 5.384158 5.457565 2.073173 2.073176 21 22 23 21 C 0.000000 22 H 1.096804 0.000000 23 H 1.099826 1.800161 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632572 -0.669465 1.479880 2 6 0 0.731231 -1.294647 0.107881 3 6 0 0.731189 1.294640 0.107996 4 6 0 0.632545 0.669333 1.479939 5 1 0 0.567410 -1.277707 2.377957 6 1 0 0.567358 1.277494 2.378070 7 6 0 -0.440511 -0.777005 -0.763599 8 1 0 -0.349231 -1.188008 -1.776680 9 6 0 -0.440517 0.777038 -0.763558 10 1 0 -0.349185 1.188098 -1.776611 11 1 0 0.712432 2.387930 0.142223 12 1 0 0.712509 -2.387940 0.142013 13 6 0 2.034085 0.778059 -0.570871 14 1 0 2.094196 1.168665 -1.594689 15 1 0 2.901298 1.169747 -0.030779 16 6 0 2.034094 -0.777965 -0.570968 17 1 0 2.094159 -1.168440 -1.594840 18 1 0 2.901340 -1.169713 -0.030974 19 8 0 -1.727062 -1.143573 -0.272774 20 8 0 -1.727101 1.143570 -0.272800 21 6 0 -2.343757 -0.000004 0.283875 22 1 0 -3.404960 -0.000019 0.006698 23 1 0 -2.239615 0.000006 1.378759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404767 1.1623304 1.0593487 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 674.9091097711 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\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000237 0.000006 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000013622 0.000121718 0.000036995 2 6 0.000010829 -0.000040410 -0.000102167 3 6 0.000011219 0.000041208 -0.000102289 4 6 -0.000014717 -0.000122118 0.000037010 5 1 -0.000004221 -0.000033702 0.000014011 6 1 -0.000004093 0.000033754 0.000014004 7 6 0.000044188 0.000166102 -0.000031906 8 1 0.000001667 0.000024812 0.000026311 9 6 0.000046033 -0.000166157 -0.000033263 10 1 0.000001451 -0.000025157 0.000025867 11 1 -0.000002989 -0.000043382 0.000004087 12 1 -0.000003029 0.000043225 0.000004083 13 6 0.000019682 0.000026856 0.000028585 14 1 0.000002763 -0.000002625 0.000007410 15 1 -0.000014718 -0.000007389 -0.000019401 16 6 0.000019699 -0.000026776 0.000028206 17 1 0.000003105 0.000002696 0.000007473 18 1 -0.000015009 0.000007510 -0.000018994 19 8 -0.000065673 -0.000091599 0.000070167 20 8 -0.000064984 0.000091985 0.000071658 21 6 0.000025207 -0.000000406 -0.000003698 22 1 0.000044342 -0.000000189 -0.000007673 23 1 -0.000027131 0.000000043 -0.000056479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166157 RMS 0.000050384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110594 RMS 0.000021241 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= -1.96D-06 DEPred=-1.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1671D-02 Trust test= 1.28D+00 RLast= 1.72D-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 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06536 0.06883 Eigenvalues --- 0.07491 0.07567 0.07741 0.07922 0.08388 Eigenvalues --- 0.08446 0.08791 0.09271 0.10145 0.10577 Eigenvalues --- 0.11747 0.12150 0.12699 0.15067 0.16000 Eigenvalues --- 0.16847 0.18526 0.21784 0.24112 0.24231 Eigenvalues --- 0.25539 0.25932 0.27387 0.28066 0.28665 Eigenvalues --- 0.30311 0.32830 0.32903 0.33015 0.33153 Eigenvalues --- 0.33193 0.33210 0.33377 0.33383 0.33901 Eigenvalues --- 0.34229 0.35737 0.35941 0.36213 0.37039 Eigenvalues --- 0.39104 0.39602 0.52344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56077388D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34780 -0.40194 0.04185 0.01224 0.00006 Iteration 1 RMS(Cart)= 0.00072391 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R22 2.67109 0.00000 0.00016 -0.00006 0.00010 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00014 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88933 0.00001 0.00010 0.00007 0.00017 1.88949 A7 1.91612 0.00000 -0.00007 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A11 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98574 -0.00002 -0.00034 -0.00008 -0.00042 1.98532 A22 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A24 1.83096 0.00003 0.00007 0.00020 0.00027 1.83123 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A27 1.98576 -0.00002 -0.00034 -0.00009 -0.00044 1.98532 A28 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A30 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A31 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A32 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90631 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A38 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91180 A39 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00004 0.00027 -0.00014 0.00013 1.89818 A44 1.89804 -0.00004 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.89926 -0.00002 0.00004 -0.00026 -0.00021 1.89905 A49 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00038 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00011 -0.00026 -0.99704 D2 -3.12551 0.00000 0.00002 0.00005 0.00007 -3.12544 D3 1.00795 0.00001 -0.00008 0.00005 -0.00003 1.00792 D4 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14369 D5 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D6 -2.13429 0.00001 -0.00027 0.00002 -0.00025 -2.13454 D7 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 D8 3.14093 0.00000 -0.00018 -0.00003 -0.00021 3.14071 D9 -3.14094 0.00000 0.00020 0.00001 0.00022 -3.14072 D10 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D11 3.09410 0.00001 0.00017 0.00005 0.00021 3.09431 D12 0.94599 0.00002 0.00013 0.00015 0.00027 0.94627 D13 -1.09647 0.00000 0.00025 -0.00007 0.00018 -1.09629 D14 -1.03098 -0.00001 0.00008 -0.00017 -0.00009 -1.03107 D15 3.10410 0.00000 0.00004 -0.00007 -0.00003 3.10407 D16 1.06163 -0.00002 0.00016 -0.00028 -0.00012 1.06151 D17 1.06472 -0.00001 0.00009 -0.00005 0.00004 1.06476 D18 -1.08339 0.00000 0.00005 0.00005 0.00010 -1.08328 D19 -3.12585 -0.00002 0.00017 -0.00016 0.00001 -3.12584 D20 -0.95469 -0.00001 0.00005 -0.00005 -0.00001 -0.95469 D21 -3.07827 0.00000 -0.00003 0.00004 0.00001 -3.07826 D22 1.16823 0.00000 0.00013 -0.00007 0.00007 1.16830 D23 1.08177 -0.00002 -0.00005 -0.00011 -0.00016 1.08161 D24 -1.04181 -0.00001 -0.00013 -0.00002 -0.00015 -1.04196 D25 -3.07849 -0.00001 0.00003 -0.00012 -0.00009 -3.07858 D26 -3.12036 -0.00001 -0.00008 0.00001 -0.00007 -3.12043 D27 1.03925 0.00000 -0.00016 0.00011 -0.00005 1.03919 D28 -0.99744 0.00000 0.00001 0.00000 0.00001 -0.99743 D29 0.99678 0.00001 0.00015 0.00013 0.00027 0.99705 D30 -2.14417 0.00001 0.00033 0.00014 0.00048 -2.14370 D31 3.12552 0.00000 -0.00002 -0.00004 -0.00006 3.12546 D32 -0.01543 0.00000 0.00016 -0.00002 0.00014 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00002 0.00005 -1.00790 D34 2.13428 -0.00001 0.00025 -0.00001 0.00025 2.13453 D35 -0.94593 -0.00002 -0.00015 -0.00016 -0.00031 -0.94624 D36 -3.09403 -0.00001 -0.00019 -0.00006 -0.00025 -3.09429 D37 1.09654 0.00000 -0.00027 0.00004 -0.00023 1.09631 D38 -3.10406 0.00000 -0.00006 0.00006 0.00001 -3.10405 D39 1.03103 0.00001 -0.00010 0.00016 0.00006 1.03109 D40 -1.06158 0.00002 -0.00018 0.00026 0.00009 -1.06149 D41 1.08343 0.00000 -0.00007 -0.00006 -0.00013 1.08330 D42 -1.06467 0.00001 -0.00011 0.00003 -0.00008 -1.06474 D43 3.12591 0.00002 -0.00019 0.00014 -0.00005 3.12586 D44 3.07833 0.00000 0.00002 -0.00006 -0.00004 3.07829 D45 -1.16817 0.00000 -0.00014 0.00004 -0.00010 -1.16827 D46 0.95474 0.00001 -0.00006 0.00004 -0.00002 0.95472 D47 1.04186 0.00001 0.00013 0.00000 0.00013 1.04199 D48 3.07855 0.00001 -0.00004 0.00010 0.00007 3.07861 D49 -1.08173 0.00002 0.00005 0.00010 0.00014 -1.08158 D50 -1.03919 0.00000 0.00015 -0.00012 0.00003 -1.03917 D51 0.99750 0.00000 -0.00002 -0.00002 -0.00003 0.99746 D52 3.12040 0.00001 0.00007 -0.00002 0.00004 3.12045 D53 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00002 D54 2.12038 0.00000 0.00016 -0.00005 0.00011 2.12049 D55 -2.13770 0.00001 0.00038 -0.00001 0.00037 -2.13732 D56 -2.12047 0.00000 -0.00012 0.00007 -0.00005 -2.12053 D57 -0.00006 0.00000 0.00002 0.00001 0.00004 -0.00002 D58 2.02505 0.00001 0.00024 0.00005 0.00030 2.02535 D59 2.13759 -0.00001 -0.00034 0.00004 -0.00030 2.13729 D60 -2.02518 -0.00001 -0.00020 -0.00002 -0.00022 -2.02539 D61 -0.00007 0.00000 0.00002 0.00002 0.00005 -0.00002 D62 1.86245 0.00002 0.00082 0.00090 0.00172 1.86417 D63 -2.30768 0.00001 0.00089 0.00080 0.00169 -2.30600 D64 -0.22624 0.00001 0.00097 0.00078 0.00175 -0.22449 D65 -1.86235 -0.00002 -0.00086 -0.00093 -0.00179 -1.86414 D66 0.22635 -0.00001 -0.00101 -0.00082 -0.00183 0.22452 D67 2.30779 -0.00001 -0.00093 -0.00083 -0.00176 2.30603 D68 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D69 2.10971 -0.00001 0.00001 0.00000 0.00001 2.10972 D70 -2.10434 -0.00001 -0.00001 -0.00008 -0.00009 -2.10442 D71 -2.10980 0.00001 0.00000 0.00003 0.00003 -2.10977 D72 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D73 2.06908 0.00000 -0.00001 -0.00006 -0.00007 2.06901 D74 2.10425 0.00001 0.00002 0.00010 0.00012 2.10437 D75 -2.06919 0.00000 0.00003 0.00009 0.00012 -2.06907 D76 -0.00005 0.00000 0.00001 0.00002 0.00002 -0.00003 D77 0.37780 -0.00001 -0.00169 -0.00127 -0.00296 0.37484 D78 2.43692 -0.00001 -0.00159 -0.00146 -0.00305 2.43387 D79 -1.73466 -0.00003 -0.00125 -0.00186 -0.00311 -1.73777 D80 -0.37785 0.00001 0.00171 0.00128 0.00299 -0.37486 D81 -2.43697 0.00001 0.00161 0.00148 0.00309 -2.43388 D82 1.73461 0.00003 0.00127 0.00187 0.00314 1.73776 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005585 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-3.127117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628194 -0.670127 1.486759 2 6 0 0.733469 -1.294454 0.114783 3 6 0 0.732906 1.294657 0.116351 4 6 0 0.627892 0.668622 1.487569 5 1 0 0.558720 -1.279074 2.384068 6 1 0 0.558154 1.276451 2.385615 7 6 0 -0.434623 -0.776523 -0.761401 8 1 0 -0.338994 -1.186798 -1.774348 9 6 0 -0.434953 0.777282 -0.760471 10 1 0 -0.339478 1.188810 -1.772925 11 1 0 0.713706 2.387880 0.151076 12 1 0 0.714743 -2.387727 0.148183 13 6 0 2.038967 0.778781 -0.556825 14 1 0 2.103663 1.169966 -1.580145 15 1 0 2.903655 1.170376 -0.012671 16 6 0 2.039297 -0.777197 -0.557784 17 1 0 2.104127 -1.167093 -1.581587 18 1 0 2.904167 -1.169096 -0.014139 19 8 0 -1.722951 -1.144011 -0.275908 20 8 0 -1.723446 1.143641 -0.274566 21 6 0 -2.343470 -0.000644 0.277033 22 1 0 -3.402657 -0.000704 -0.007574 23 1 0 -2.246895 -0.001266 1.372528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397782 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276055 3.434672 2.145231 0.000000 6 H 2.145231 3.434671 2.276056 1.086650 2.555526 7 C 2.489000 1.549319 2.534434 2.876673 3.336654 8 H 3.440526 2.174991 3.298686 3.875248 4.255212 9 C 2.876685 2.534437 1.549318 2.489002 3.886401 10 H 3.875251 3.298675 2.174988 3.440526 4.917093 11 H 3.338078 3.682566 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682566 3.338077 2.500527 13 C 2.875040 2.540411 1.557270 2.486526 3.882622 14 H 3.868960 3.289921 2.184633 3.440946 4.909138 15 H 3.288384 3.286539 2.178129 2.771565 4.152456 16 C 2.486530 1.557269 2.540412 2.875051 3.331438 17 H 3.440945 2.184627 3.289902 3.868958 4.257610 18 H 2.771592 2.178133 3.286561 3.288428 3.356280 19 O 2.976481 2.491842 3.483131 3.452818 3.507098 20 O 3.452857 3.483149 2.491843 2.976500 4.259831 21 C 3.277565 3.341830 3.341812 3.277546 3.807452 22 H 4.350737 4.335470 4.335458 4.350722 4.800697 23 H 2.954074 3.483795 3.483764 2.954045 3.244608 6 7 8 9 10 6 H 0.000000 7 C 3.886389 0.000000 8 H 4.917089 1.097057 0.000000 9 C 3.336658 1.553806 2.212412 0.000000 10 H 4.255218 2.212413 2.375609 1.097057 0.000000 11 H 2.500527 3.487796 4.194491 2.178155 2.499748 12 H 4.296140 2.178155 2.499743 3.487798 4.194479 13 C 3.331432 2.929074 3.316709 2.482288 2.702595 14 H 4.257604 3.301827 3.399797 2.696412 2.450807 15 H 3.356249 3.936384 4.378875 3.443839 3.690087 16 C 3.882635 2.482285 2.702604 2.929061 3.316673 17 H 4.909138 2.696388 2.450793 3.301781 3.399720 18 H 4.152506 3.443840 3.690087 3.936385 4.378845 19 O 4.259786 1.424970 2.040219 2.363283 3.097921 20 O 3.507121 2.363282 3.097902 1.424969 2.040217 21 C 3.807428 2.307386 3.103716 2.307384 3.103726 22 H 4.800678 3.159015 3.730194 3.159017 3.730211 23 H 3.244565 2.904996 3.866316 2.904988 3.866316 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532276 4.192063 1.097449 0.000000 15 H 2.510977 4.180587 1.094137 1.759819 0.000000 16 C 3.503910 2.201508 1.555979 2.200184 2.199387 17 H 4.192043 2.532279 2.200184 2.337059 2.926517 18 H 4.180610 2.510973 2.199388 2.926498 2.339473 19 O 4.312060 2.769302 4.234156 4.658165 5.179881 20 O 2.769297 4.312080 3.790586 4.043759 4.634583 21 C 3.881654 3.881679 4.528640 4.959479 5.384008 22 H 4.761822 4.761840 5.524541 5.844913 6.414128 23 H 3.995638 3.995687 4.764398 5.386782 5.460740 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790583 4.043744 4.634585 0.000000 20 O 4.234154 4.658123 5.179901 2.287652 0.000000 21 C 4.528642 4.959455 5.384028 1.413533 1.413534 22 H 5.524539 5.844883 6.414142 2.049528 2.049527 23 H 4.764411 5.386775 5.460779 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632229 -0.669397 1.479892 2 6 0 0.731384 -1.294557 0.107840 3 6 0 0.731366 1.294554 0.107877 4 6 0 0.632210 0.669352 1.479910 5 1 0 0.566547 -1.277799 2.377856 6 1 0 0.566520 1.277727 2.377893 7 6 0 -0.440415 -0.776898 -0.763543 8 1 0 -0.349294 -1.187791 -1.776655 9 6 0 -0.440417 0.776908 -0.763532 10 1 0 -0.349277 1.187817 -1.776636 11 1 0 0.712546 2.387802 0.142038 12 1 0 0.712576 -2.387805 0.141968 13 6 0 2.034369 0.778006 -0.570690 14 1 0 2.094677 1.168572 -1.594514 15 1 0 2.901506 1.169740 -0.030548 16 6 0 2.034370 -0.777973 -0.570728 17 1 0 2.094649 -1.168487 -1.594574 18 1 0 2.901524 -1.169733 -0.030633 19 8 0 -1.726688 -1.143826 -0.272212 20 8 0 -1.726700 1.143825 -0.272223 21 6 0 -2.344548 -0.000002 0.282755 22 1 0 -3.404968 -0.000008 0.002775 23 1 0 -2.243191 0.000003 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406874 1.1622971 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 674.9065658113 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\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000087 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 -0.000002245 0.000044001 0.000021418 2 6 -0.000002392 -0.000023962 -0.000059295 3 6 -0.000002287 0.000024216 -0.000058818 4 6 -0.000000365 -0.000043809 0.000021517 5 1 -0.000001050 -0.000011046 0.000005526 6 1 -0.000001249 0.000011023 0.000005419 7 6 0.000055742 0.000081379 -0.000014206 8 1 0.000008622 0.000006847 0.000005187 9 6 0.000055958 -0.000081924 -0.000014565 10 1 0.000008373 -0.000006962 0.000005155 11 1 -0.000002319 -0.000015277 0.000005308 12 1 -0.000002268 0.000015171 0.000005363 13 6 0.000011479 0.000032152 0.000011325 14 1 -0.000003276 -0.000002630 0.000004482 15 1 -0.000009756 -0.000003321 -0.000003758 16 6 0.000011739 -0.000032156 0.000010896 17 1 -0.000002951 0.000002807 0.000004452 18 1 -0.000009946 0.000003238 -0.000003480 19 8 -0.000044752 0.000012139 0.000043437 20 8 -0.000045393 -0.000012422 0.000043980 21 6 0.000004271 0.000000480 -0.000061366 22 1 -0.000015826 0.000000028 0.000024663 23 1 -0.000010108 0.000000028 -0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081924 RMS 0.000026888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066598 RMS 0.000011614 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= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03011 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05545 0.06536 0.06877 Eigenvalues --- 0.07563 0.07568 0.07741 0.07956 0.08391 Eigenvalues --- 0.08445 0.08785 0.09663 0.10147 0.10445 Eigenvalues --- 0.11750 0.12153 0.12468 0.14610 0.16000 Eigenvalues --- 0.16845 0.18528 0.20219 0.24231 0.24793 Eigenvalues --- 0.25538 0.25825 0.27426 0.28066 0.28570 Eigenvalues --- 0.30134 0.32886 0.32903 0.33015 0.33192 Eigenvalues --- 0.33194 0.33228 0.33337 0.33377 0.33903 Eigenvalues --- 0.34498 0.35092 0.35948 0.36213 0.36339 Eigenvalues --- 0.39110 0.39397 0.51257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19055791D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12752 -0.02809 -0.18922 0.08395 0.00583 Iteration 1 RMS(Cart)= 0.00014509 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00012 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 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 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A24 1.83123 0.00000 0.00006 -0.00001 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00006 1.91152 A26 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A32 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A37 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99704 0.00001 -0.00002 0.00001 -0.00002 -0.99705 D2 -3.12544 0.00001 0.00003 0.00003 0.00006 -3.12538 D3 1.00792 0.00001 0.00005 -0.00001 0.00004 1.00795 D4 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D6 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D8 3.14071 0.00000 -0.00008 0.00005 -0.00002 3.14069 D9 -3.14072 0.00000 0.00009 -0.00006 0.00003 -3.14069 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.09431 0.00000 -0.00002 0.00003 0.00000 3.09431 D12 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D13 -1.09629 0.00000 -0.00004 0.00004 0.00001 -1.09628 D14 -1.03107 0.00000 -0.00008 -0.00003 -0.00011 -1.03118 D15 3.10407 0.00000 -0.00001 -0.00006 -0.00007 3.10400 D16 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D17 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -1.08328 0.00000 0.00002 0.00001 0.00004 -1.08325 D19 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D20 -0.95469 -0.00001 -0.00006 0.00001 -0.00005 -0.95474 D21 -3.07826 0.00000 -0.00004 0.00003 -0.00002 -3.07828 D22 1.16830 0.00000 -0.00001 -0.00002 -0.00003 1.16827 D23 1.08161 -0.00001 -0.00005 -0.00005 -0.00010 1.08151 D24 -1.04196 0.00000 -0.00004 -0.00003 -0.00007 -1.04202 D25 -3.07858 0.00000 -0.00001 -0.00007 -0.00008 -3.07866 D26 -3.12043 0.00000 -0.00003 0.00002 -0.00002 -3.12044 D27 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D28 -0.99743 0.00000 0.00002 -0.00001 0.00001 -0.99742 D29 0.99705 -0.00001 0.00002 -0.00002 0.00000 0.99705 D30 -2.14370 0.00000 0.00010 -0.00006 0.00003 -2.14366 D31 3.12546 -0.00001 -0.00004 -0.00004 -0.00007 3.12538 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00790 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D34 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13451 D35 -0.94624 0.00000 -0.00005 -0.00001 -0.00006 -0.94630 D36 -3.09429 0.00000 0.00002 -0.00004 -0.00002 -3.09430 D37 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D38 -3.10405 0.00000 0.00000 0.00005 0.00005 -3.10400 D39 1.03109 0.00000 0.00007 0.00002 0.00009 1.03118 D40 -1.06149 0.00000 0.00008 0.00001 0.00009 -1.06140 D41 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D42 -1.06474 0.00000 0.00004 -0.00005 -0.00001 -1.06475 D43 3.12586 0.00000 0.00005 -0.00006 -0.00001 3.12584 D44 3.07829 0.00000 0.00004 -0.00004 0.00000 3.07829 D45 -1.16827 0.00000 0.00000 0.00001 0.00001 -1.16826 D46 0.95472 0.00001 0.00005 -0.00001 0.00004 0.95476 D47 1.04199 0.00000 0.00003 0.00002 0.00005 1.04204 D48 3.07861 0.00000 0.00000 0.00006 0.00006 3.07867 D49 -1.08158 0.00001 0.00005 0.00004 0.00009 -1.08150 D50 -1.03917 0.00000 0.00001 -0.00005 -0.00004 -1.03920 D51 0.99746 0.00000 -0.00002 0.00000 -0.00003 0.99744 D52 3.12045 0.00000 0.00003 -0.00002 0.00000 3.12045 D53 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 D54 2.12049 0.00000 -0.00003 0.00001 -0.00002 2.12047 D55 -2.13732 0.00000 -0.00003 0.00011 0.00008 -2.13724 D56 -2.12053 0.00000 0.00004 0.00001 0.00005 -2.12048 D57 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D58 2.02535 0.00000 0.00000 0.00011 0.00011 2.02547 D59 2.13729 0.00000 0.00004 -0.00010 -0.00005 2.13723 D60 -2.02539 0.00000 0.00001 -0.00009 -0.00009 -2.02548 D61 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D62 1.86417 0.00001 0.00030 0.00014 0.00044 1.86461 D63 -2.30600 0.00001 0.00029 0.00010 0.00038 -2.30561 D64 -0.22449 0.00000 0.00025 0.00015 0.00040 -0.22409 D65 -1.86414 -0.00001 -0.00031 -0.00015 -0.00046 -1.86460 D66 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D67 2.30603 -0.00001 -0.00030 -0.00011 -0.00041 2.30562 D68 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D69 2.10972 0.00000 -0.00003 0.00001 -0.00002 2.10970 D70 -2.10442 0.00000 -0.00004 0.00004 0.00001 -2.10442 D71 -2.10977 0.00000 0.00004 0.00001 0.00006 -2.10972 D72 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D73 2.06901 0.00000 0.00000 0.00005 0.00005 2.06906 D74 2.10437 0.00000 0.00005 -0.00002 0.00003 2.10440 D75 -2.06907 0.00000 0.00001 -0.00002 -0.00001 -2.06908 D76 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D77 0.37484 -0.00001 -0.00043 -0.00027 -0.00069 0.37415 D78 2.43387 0.00001 -0.00035 -0.00008 -0.00042 2.43344 D79 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37486 0.00001 0.00043 0.00027 0.00070 -0.37416 D81 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D82 1.73776 0.00000 0.00030 0.00028 0.00058 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.978001D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8344 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5826 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2599 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7825 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0766 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2596 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0768 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5189 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7504 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2744 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7507 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5386 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2237 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5382 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2241 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8327 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.126 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0746 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7493 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8245 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3001 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9497 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9499 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2908 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.217 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8129 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0761 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8501 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8201 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0063 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0675 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0975 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.6999 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3713 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9387 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9717 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.6998 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3898 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7872 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5413 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1487 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.127 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8249 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0756 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8762 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7485 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2996 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2158 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2895 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8142 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.849 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0773 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.819 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0685 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0052 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0985 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3731 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9368 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7014 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7014 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3916 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9702 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5398 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1504 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7885 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0009 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4951 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4596 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4972 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0442 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4575 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0465 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0012 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8093 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1239 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8623 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8074 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8642 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1258 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0012 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8782 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5746 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8811 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0017 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5455 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5716 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.549 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0018 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4769 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4503 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5669 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4777 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4512 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.566 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628194 -0.670127 1.486759 2 6 0 0.733469 -1.294454 0.114783 3 6 0 0.732906 1.294657 0.116351 4 6 0 0.627892 0.668622 1.487569 5 1 0 0.558720 -1.279074 2.384068 6 1 0 0.558154 1.276451 2.385615 7 6 0 -0.434623 -0.776523 -0.761401 8 1 0 -0.338994 -1.186798 -1.774348 9 6 0 -0.434953 0.777282 -0.760471 10 1 0 -0.339478 1.188810 -1.772925 11 1 0 0.713706 2.387880 0.151076 12 1 0 0.714743 -2.387727 0.148183 13 6 0 2.038967 0.778781 -0.556825 14 1 0 2.103663 1.169966 -1.580145 15 1 0 2.903655 1.170376 -0.012671 16 6 0 2.039297 -0.777197 -0.557784 17 1 0 2.104127 -1.167093 -1.581587 18 1 0 2.904167 -1.169096 -0.014139 19 8 0 -1.722951 -1.144011 -0.275908 20 8 0 -1.723446 1.143641 -0.274566 21 6 0 -2.343470 -0.000644 0.277033 22 1 0 -3.402657 -0.000704 -0.007574 23 1 0 -2.246895 -0.001266 1.372528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397782 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276055 3.434672 2.145231 0.000000 6 H 2.145231 3.434671 2.276056 1.086650 2.555526 7 C 2.489000 1.549319 2.534434 2.876673 3.336654 8 H 3.440526 2.174991 3.298686 3.875248 4.255212 9 C 2.876685 2.534437 1.549318 2.489002 3.886401 10 H 3.875251 3.298675 2.174988 3.440526 4.917093 11 H 3.338078 3.682566 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682566 3.338077 2.500527 13 C 2.875040 2.540411 1.557270 2.486526 3.882622 14 H 3.868960 3.289921 2.184633 3.440946 4.909138 15 H 3.288384 3.286539 2.178129 2.771565 4.152456 16 C 2.486530 1.557269 2.540412 2.875051 3.331438 17 H 3.440945 2.184627 3.289902 3.868958 4.257610 18 H 2.771592 2.178133 3.286561 3.288428 3.356280 19 O 2.976481 2.491842 3.483131 3.452818 3.507098 20 O 3.452857 3.483149 2.491843 2.976500 4.259831 21 C 3.277565 3.341830 3.341812 3.277546 3.807452 22 H 4.350737 4.335470 4.335458 4.350722 4.800697 23 H 2.954074 3.483795 3.483764 2.954045 3.244608 6 7 8 9 10 6 H 0.000000 7 C 3.886389 0.000000 8 H 4.917089 1.097057 0.000000 9 C 3.336658 1.553806 2.212412 0.000000 10 H 4.255218 2.212413 2.375609 1.097057 0.000000 11 H 2.500527 3.487796 4.194491 2.178155 2.499748 12 H 4.296140 2.178155 2.499743 3.487798 4.194479 13 C 3.331432 2.929074 3.316709 2.482288 2.702595 14 H 4.257604 3.301827 3.399797 2.696412 2.450807 15 H 3.356249 3.936384 4.378875 3.443839 3.690087 16 C 3.882635 2.482285 2.702604 2.929061 3.316673 17 H 4.909138 2.696388 2.450793 3.301781 3.399720 18 H 4.152506 3.443840 3.690087 3.936385 4.378845 19 O 4.259786 1.424970 2.040219 2.363283 3.097921 20 O 3.507121 2.363282 3.097902 1.424969 2.040217 21 C 3.807428 2.307386 3.103716 2.307384 3.103726 22 H 4.800678 3.159015 3.730194 3.159017 3.730211 23 H 3.244565 2.904996 3.866316 2.904988 3.866316 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532276 4.192063 1.097449 0.000000 15 H 2.510977 4.180587 1.094137 1.759819 0.000000 16 C 3.503910 2.201508 1.555979 2.200184 2.199387 17 H 4.192043 2.532279 2.200184 2.337059 2.926517 18 H 4.180610 2.510973 2.199388 2.926498 2.339473 19 O 4.312060 2.769302 4.234156 4.658165 5.179881 20 O 2.769297 4.312080 3.790586 4.043759 4.634583 21 C 3.881654 3.881679 4.528640 4.959479 5.384008 22 H 4.761822 4.761840 5.524541 5.844913 6.414128 23 H 3.995638 3.995687 4.764398 5.386782 5.460740 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790583 4.043744 4.634585 0.000000 20 O 4.234154 4.658123 5.179901 2.287652 0.000000 21 C 4.528642 4.959455 5.384028 1.413533 1.413534 22 H 5.524539 5.844883 6.414142 2.049528 2.049527 23 H 4.764411 5.386775 5.460779 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632229 -0.669397 1.479892 2 6 0 0.731384 -1.294557 0.107840 3 6 0 0.731366 1.294554 0.107877 4 6 0 0.632210 0.669352 1.479910 5 1 0 0.566547 -1.277799 2.377856 6 1 0 0.566520 1.277727 2.377893 7 6 0 -0.440415 -0.776898 -0.763543 8 1 0 -0.349294 -1.187791 -1.776655 9 6 0 -0.440417 0.776908 -0.763532 10 1 0 -0.349277 1.187817 -1.776636 11 1 0 0.712546 2.387802 0.142038 12 1 0 0.712576 -2.387805 0.141968 13 6 0 2.034369 0.778006 -0.570690 14 1 0 2.094677 1.168572 -1.594514 15 1 0 2.901506 1.169740 -0.030548 16 6 0 2.034370 -0.777973 -0.570728 17 1 0 2.094649 -1.168487 -1.594574 18 1 0 2.901524 -1.169733 -0.030633 19 8 0 -1.726688 -1.143826 -0.272212 20 8 0 -1.726700 1.143825 -0.272223 21 6 0 -2.344548 -0.000002 0.282755 22 1 0 -3.404968 -0.000008 0.002775 23 1 0 -2.243191 0.000003 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406874 1.1622971 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 0.23841 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 0.56469 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 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 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 1.95743 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 3.14581 4.02867 4.18226 4.20414 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 -0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S 0.00009 0.00025 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-0.037270 8 H 0.365725 0.627300 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365726 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365726 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033794 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001859 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036361 0.002296 0.246287 -0.041649 0.000432 -0.000065 21 C -0.059602 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003253 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030770 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025571 3 C 0.327552 -0.036318 -0.025572 -0.043913 0.001133 0.001518 4 C -0.029884 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033794 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111680 0.360620 0.367222 0.351544 -0.032473 -0.030269 14 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367222 -0.036783 0.583398 -0.030269 0.004279 -0.009863 16 C 0.351544 -0.032473 -0.030269 5.111681 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001423 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036361 -0.059602 0.003252 0.001235 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246287 -0.059601 0.003253 0.001235 10 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264797 -0.034085 -0.049625 21 C 0.264797 0.264797 4.639605 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627351 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113996 2 C -0.147984 3 C -0.147984 4 C -0.113998 5 H 0.131078 6 H 0.131077 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017082 2 C -0.016119 3 C -0.016118 4 C 0.017079 7 C 0.263125 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508716 20 O -0.508716 21 C 0.476685 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= -21.3697 YYY= -0.0001 ZZZ= -1.2827 XYY= 6.8158 XXY= -0.0002 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0002 XXXZ= -5.4139 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= 2.3190 ZZZY= -0.0001 XXYY= -250.0533 XXZZ= -222.8158 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749065658113D+02 E-N=-2.515053659231D+03 KE= 4.960199743304D+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 -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 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 -1.079004 2.271091 13 O -0.988643 2.734628 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 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455073 26 O -0.463443 1.149505 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552674 32 O -0.380534 1.272573 33 O -0.377141 1.418579 34 O -0.348714 1.567188 35 O -0.344940 1.574103 36 O -0.325572 2.237081 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612206 40 O -0.257652 2.138167 41 O -0.232181 1.732966 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288850 45 V 0.116761 0.925706 46 V 0.126804 1.647525 47 V 0.139418 1.036993 48 V 0.145293 1.227536 49 V 0.145501 1.326056 50 V 0.161939 1.279272 51 V 0.163582 1.437122 52 V 0.165199 1.462190 53 V 0.184129 1.231464 54 V 0.185444 1.244469 55 V 0.195132 1.330528 56 V 0.206792 1.720941 57 V 0.211609 1.642404 58 V 0.224739 1.678897 59 V 0.228396 1.345008 60 V 0.238405 2.262703 61 V 0.239835 1.342936 62 V 0.256816 1.671847 63 V 0.284356 1.908816 64 V 0.316901 2.134026 65 V 0.344926 1.940993 66 V 0.412314 2.084164 67 V 0.414580 2.306811 68 V 0.482693 1.591793 69 V 0.507010 2.120536 70 V 0.527164 1.955136 71 V 0.535601 1.884550 72 V 0.540798 2.627003 73 V 0.559943 2.117033 74 V 0.564685 2.336911 75 V 0.581442 1.864691 76 V 0.596313 2.428203 77 V 0.607634 2.275308 78 V 0.616797 2.488705 79 V 0.637086 2.072866 80 V 0.639006 2.727389 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258095 84 V 0.708335 2.306679 85 V 0.730288 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483149 89 V 0.817738 2.356043 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706110 93 V 0.854249 2.520574 94 V 0.856024 2.398301 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396608 98 V 0.889500 2.818866 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697234 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964049 2.503741 105 V 0.977223 2.597606 106 V 1.008643 2.595914 107 V 1.070069 2.655767 108 V 1.107316 2.604106 109 V 1.108403 2.749573 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195583 2.769836 113 V 1.215934 2.252885 114 V 1.272005 2.385672 115 V 1.284792 2.421368 116 V 1.300879 2.671126 117 V 1.385274 2.960368 118 V 1.393039 2.854087 119 V 1.479625 2.625836 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566464 2.836014 123 V 1.618787 2.806167 124 V 1.636166 2.820496 125 V 1.681341 2.894474 126 V 1.707063 3.007274 127 V 1.707862 2.953002 128 V 1.712531 3.023380 129 V 1.746573 3.099278 130 V 1.749883 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834618 3.160422 134 V 1.851491 3.053068 135 V 1.865302 3.147534 136 V 1.878027 3.566523 137 V 1.928308 3.416688 138 V 1.957435 3.268098 139 V 1.959291 3.421991 140 V 1.999321 3.447027 141 V 2.013071 3.952873 142 V 2.026600 3.614266 143 V 2.043208 3.410276 144 V 2.045764 3.629243 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626202 149 V 2.218585 3.817089 150 V 2.222344 3.630896 151 V 2.245368 3.718380 152 V 2.250940 3.954297 153 V 2.282064 3.635574 154 V 2.285167 3.656076 155 V 2.310645 3.676158 156 V 2.364173 3.797311 157 V 2.417372 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454274 3.866000 161 V 2.483784 3.936188 162 V 2.494379 3.967510 163 V 2.546862 4.033787 164 V 2.589885 4.107258 165 V 2.630360 4.334967 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172212 170 V 2.702998 4.205267 171 V 2.743156 4.380075 172 V 2.819705 4.336330 173 V 2.843540 4.520623 174 V 2.878590 4.677369 175 V 2.888330 4.567134 176 V 2.937284 4.677535 177 V 2.970389 4.504519 178 V 3.145814 5.105369 179 V 4.028667 10.807890 180 V 4.182259 10.211086 181 V 4.204136 10.679782 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418463 10.691719 185 V 4.422060 10.511255 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723816 11.154860 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199743304D+02 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RB3LYP|6-31G(d)|C9H12O2|BT1215|04- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,0.6281935556,-0 .6701270968,1.4867585167|C,0.7334693832,-1.2944540522,0.1147831814|C,0 .7329058535,1.2946565507,0.1163508748|C,0.6278923853,0.6686215498,1.48 75685024|H,0.5587202029,-1.2790743809,2.3840679287|H,0.5581537318,1.27 64507652,2.3856152356|C,-0.4346232996,-0.7765231805,-0.7614005893|H,-0 .3389936397,-1.1867979394,-1.7743482289|C,-0.4349528029,0.7772822333,- 0.7604711092|H,-0.3394776342,1.1888102976,-1.7729246831|H,0.7137058333 ,2.3878797075,0.1510758239|H,0.714743058,-2.3877265867,0.1481827715|C, 2.0389670108,0.7787814447,-0.5568254179|H,2.1036628172,1.1699657336,-1 .5801453185|H,2.9036551078,1.1703764075,-0.0126712475|C,2.0392966017,- 0.7771968772,-0.5577839397|H,2.1041274425,-1.1670929391,-1.5815870315| H,2.9041672697,-1.1690963196,-0.0141393598|O,-1.7229513148,-1.14401068 35,-0.2759079922|O,-1.7234455161,1.1436406867,-0.2745660122|C,-2.34347 0168,-0.0006436246,0.2770329687|H,-3.4026573376,-0.0007043266,-0.00757 40977|H,-2.2468945407,-0.0012663696,1.3725282237||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.5857096|RMSD=5.324e-009|RMSF=2.689e-005|Dipole= 0.6590075,0.0001211,0.0375514|Quadrupole=-0.695475,-1.3340845,2.029559 6,0.0010034,-1.4607707,-0.0022749|PG=C01 [X(C9H12O2)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 6 minutes 26.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 18:07:20 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\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6281935556,-0.6701270968,1.4867585167 C,0,0.7334693832,-1.2944540522,0.1147831814 C,0,0.7329058535,1.2946565507,0.1163508748 C,0,0.6278923853,0.6686215498,1.4875685024 H,0,0.5587202029,-1.2790743809,2.3840679287 H,0,0.5581537318,1.2764507652,2.3856152356 C,0,-0.4346232996,-0.7765231805,-0.7614005893 H,0,-0.3389936397,-1.1867979394,-1.7743482289 C,0,-0.4349528029,0.7772822333,-0.7604711092 H,0,-0.3394776342,1.1888102976,-1.7729246831 H,0,0.7137058333,2.3878797075,0.1510758239 H,0,0.714743058,-2.3877265867,0.1481827715 C,0,2.0389670108,0.7787814447,-0.5568254179 H,0,2.1036628172,1.1699657336,-1.5801453185 H,0,2.9036551078,1.1703764075,-0.0126712475 C,0,2.0392966017,-0.7771968772,-0.5577839397 H,0,2.1041274425,-1.1670929391,-1.5815870315 H,0,2.9041672697,-1.1690963196,-0.0141393598 O,0,-1.7229513148,-1.1440106835,-0.2759079922 O,0,-1.7234455161,1.1436406867,-0.2745660122 C,0,-2.343470168,-0.0006436246,0.2770329687 H,0,-3.4026573376,-0.0007043266,-0.0075740977 H,0,-2.2468945407,-0.0012663696,1.3725282237 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8344 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5826 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2599 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7825 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0766 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0691 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8346 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2596 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0768 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4405 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3556 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5189 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7504 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2744 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9215 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3555 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7507 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9965 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9215 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2743 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5386 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2237 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8463 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5382 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2241 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8463 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.98 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8327 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7574 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5275 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.126 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0746 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7493 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8245 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3001 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9497 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9499 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2908 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.217 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8129 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0761 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8501 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8201 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0063 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0675 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0975 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.6999 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3713 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9387 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9717 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.6998 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3898 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7872 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5413 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1487 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.127 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8249 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0756 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8762 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7485 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2996 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2158 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2895 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8142 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.849 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0773 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.819 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0685 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0052 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0985 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3731 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9368 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7014 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7014 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3916 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9702 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5398 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1504 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7885 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0009 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4951 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4596 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4972 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0011 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0442 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4575 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0465 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0012 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8093 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1239 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8623 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8074 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8642 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.1258 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0012 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8782 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5746 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8811 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0017 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5455 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5716 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.549 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0018 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.4769 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4503 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5669 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4777 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4512 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.566 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 0.628194 -0.670127 1.486759 2 6 0 0.733469 -1.294454 0.114783 3 6 0 0.732906 1.294657 0.116351 4 6 0 0.627892 0.668622 1.487569 5 1 0 0.558720 -1.279074 2.384068 6 1 0 0.558154 1.276451 2.385615 7 6 0 -0.434623 -0.776523 -0.761401 8 1 0 -0.338994 -1.186798 -1.774348 9 6 0 -0.434953 0.777282 -0.760471 10 1 0 -0.339478 1.188810 -1.772925 11 1 0 0.713706 2.387880 0.151076 12 1 0 0.714743 -2.387727 0.148183 13 6 0 2.038967 0.778781 -0.556825 14 1 0 2.103663 1.169966 -1.580145 15 1 0 2.903655 1.170376 -0.012671 16 6 0 2.039297 -0.777197 -0.557784 17 1 0 2.104127 -1.167093 -1.581587 18 1 0 2.904167 -1.169096 -0.014139 19 8 0 -1.722951 -1.144011 -0.275908 20 8 0 -1.723446 1.143641 -0.274566 21 6 0 -2.343470 -0.000644 0.277033 22 1 0 -3.402657 -0.000704 -0.007574 23 1 0 -2.246895 -0.001266 1.372528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397782 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276055 3.434672 2.145231 0.000000 6 H 2.145231 3.434671 2.276056 1.086650 2.555526 7 C 2.489000 1.549319 2.534434 2.876673 3.336654 8 H 3.440526 2.174991 3.298686 3.875248 4.255212 9 C 2.876685 2.534437 1.549318 2.489002 3.886401 10 H 3.875251 3.298675 2.174988 3.440526 4.917093 11 H 3.338078 3.682566 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682566 3.338077 2.500527 13 C 2.875040 2.540411 1.557270 2.486526 3.882622 14 H 3.868960 3.289921 2.184633 3.440946 4.909138 15 H 3.288384 3.286539 2.178129 2.771565 4.152456 16 C 2.486530 1.557269 2.540412 2.875051 3.331438 17 H 3.440945 2.184627 3.289902 3.868958 4.257610 18 H 2.771592 2.178133 3.286561 3.288428 3.356280 19 O 2.976481 2.491842 3.483131 3.452818 3.507098 20 O 3.452857 3.483149 2.491843 2.976500 4.259831 21 C 3.277565 3.341830 3.341812 3.277546 3.807452 22 H 4.350737 4.335470 4.335458 4.350722 4.800697 23 H 2.954074 3.483795 3.483764 2.954045 3.244608 6 7 8 9 10 6 H 0.000000 7 C 3.886389 0.000000 8 H 4.917089 1.097057 0.000000 9 C 3.336658 1.553806 2.212412 0.000000 10 H 4.255218 2.212413 2.375609 1.097057 0.000000 11 H 2.500527 3.487796 4.194491 2.178155 2.499748 12 H 4.296140 2.178155 2.499743 3.487798 4.194479 13 C 3.331432 2.929074 3.316709 2.482288 2.702595 14 H 4.257604 3.301827 3.399797 2.696412 2.450807 15 H 3.356249 3.936384 4.378875 3.443839 3.690087 16 C 3.882635 2.482285 2.702604 2.929061 3.316673 17 H 4.909138 2.696388 2.450793 3.301781 3.399720 18 H 4.152506 3.443840 3.690087 3.936385 4.378845 19 O 4.259786 1.424970 2.040219 2.363283 3.097921 20 O 3.507121 2.363282 3.097902 1.424969 2.040217 21 C 3.807428 2.307386 3.103716 2.307384 3.103726 22 H 4.800678 3.159015 3.730194 3.159017 3.730211 23 H 3.244565 2.904996 3.866316 2.904988 3.866316 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532276 4.192063 1.097449 0.000000 15 H 2.510977 4.180587 1.094137 1.759819 0.000000 16 C 3.503910 2.201508 1.555979 2.200184 2.199387 17 H 4.192043 2.532279 2.200184 2.337059 2.926517 18 H 4.180610 2.510973 2.199388 2.926498 2.339473 19 O 4.312060 2.769302 4.234156 4.658165 5.179881 20 O 2.769297 4.312080 3.790586 4.043759 4.634583 21 C 3.881654 3.881679 4.528640 4.959479 5.384008 22 H 4.761822 4.761840 5.524541 5.844913 6.414128 23 H 3.995638 3.995687 4.764398 5.386782 5.460740 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 3.790583 4.043744 4.634585 0.000000 20 O 4.234154 4.658123 5.179901 2.287652 0.000000 21 C 4.528642 4.959455 5.384028 1.413533 1.413534 22 H 5.524539 5.844883 6.414142 2.049528 2.049527 23 H 4.764411 5.386775 5.460779 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632229 -0.669397 1.479892 2 6 0 0.731384 -1.294557 0.107840 3 6 0 0.731366 1.294554 0.107877 4 6 0 0.632210 0.669352 1.479910 5 1 0 0.566547 -1.277799 2.377856 6 1 0 0.566520 1.277727 2.377893 7 6 0 -0.440415 -0.776898 -0.763543 8 1 0 -0.349294 -1.187791 -1.776655 9 6 0 -0.440417 0.776908 -0.763532 10 1 0 -0.349277 1.187817 -1.776636 11 1 0 0.712546 2.387802 0.142038 12 1 0 0.712576 -2.387805 0.141968 13 6 0 2.034369 0.778006 -0.570690 14 1 0 2.094677 1.168572 -1.594514 15 1 0 2.901506 1.169740 -0.030548 16 6 0 2.034370 -0.777973 -0.570728 17 1 0 2.094649 -1.168487 -1.594574 18 1 0 2.901524 -1.169733 -0.030633 19 8 0 -1.726688 -1.143826 -0.272212 20 8 0 -1.726700 1.143825 -0.272223 21 6 0 -2.344548 -0.000002 0.282755 22 1 0 -3.404968 -0.000008 0.002775 23 1 0 -2.243191 0.000003 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406874 1.1622971 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194739944186 -1.264976341950 2.796589884795 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194739944186 -1.264976341950 2.796589884795 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194739944186 -1.264976341950 2.796589884795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194739944186 -1.264976341950 2.796589884795 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382115265571 -2.446357704599 0.203787383659 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382115265571 -2.446357704599 0.203787383659 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382115265571 -2.446357704599 0.203787383659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382115265571 -2.446357704599 0.203787383659 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382082203300 2.446353274684 0.203857641067 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382082203300 2.446353274684 0.203857641067 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382082203300 2.446353274684 0.203857641067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382082203300 2.446353274684 0.203857641067 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.194704349771 1.264892487457 2.796625122149 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.194704349771 1.264892487457 2.796625122149 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.194704349771 1.264892487457 2.796625122149 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.194704349771 1.264892487457 2.796625122149 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.070619250428 -2.414689612226 4.493496981867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.070619250428 -2.414689612226 4.493496981867 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.070567244506 2.414554042701 4.493566316742 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.070567244506 2.414554042701 4.493566316742 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.832264098354 -1.468123824829 -1.442886265807 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.832264098354 -1.468123824829 -1.442886265807 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.832264098354 -1.468123824829 -1.442886265807 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.832264098354 -1.468123824829 -1.442886265807 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.660070800893 -2.244600310306 -3.357391245128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.660070800893 -2.244600310306 -3.357391245128 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.832267615250 1.468143462412 -1.442865605606 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.832267615250 1.468143462412 -1.442865605606 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.832267615250 1.468143462412 -1.442865605606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.832267615250 1.468143462412 -1.442865605606 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.660038775243 2.244649555585 -3.357355159865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.660038775243 2.244649555585 -3.357355159865 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.346516493717 4.512291678497 0.268412881332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.346516493717 4.512291678497 0.268412881332 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.346573300088 -4.512298203553 0.268280575865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.346573300088 -4.512298203553 0.268280575865 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.844399428976 1.470218407602 -1.078447078257 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.844399428976 1.470218407602 -1.078447078257 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.844399428976 1.470218407602 -1.078447078257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.844399428976 1.470218407602 -1.078447078257 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.958366599961 2.208280468273 -3.013194112919 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.958366599961 2.208280468273 -3.013194112919 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.483051197015 2.210488885548 -0.057726804452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.483051197015 2.210488885548 -0.057726804452 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.844402016722 -1.470155112511 -1.078520188297 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.844402016722 -1.470155112511 -1.078520188297 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.844402016722 -1.470155112511 -1.078520188297 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.844402016722 -1.470155112511 -1.078520188297 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.958312993025 -2.208121305564 -3.013307501018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.958312993025 -2.208121305564 -3.013307501018 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.483086252370 -2.210474837308 -0.057887770733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.483086252370 -2.210474837308 -0.057887770733 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.262966993296 -2.161518769986 -0.514406826064 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.262966993296 -2.161518769986 -0.514406826064 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.262966993296 -2.161518769986 -0.514406826064 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.262966993296 -2.161518769986 -0.514406826064 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.262989542698 2.161516651737 -0.514426379890 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.262989542698 2.161516651737 -0.514426379890 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.262989542698 2.161516651737 -0.514426379890 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.262989542698 2.161516651737 -0.514426379890 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.430554454896 -0.000003646877 0.534330221498 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.430554454896 -0.000003646877 0.534330221498 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.430554454896 -0.000003646877 0.534330221498 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.430554454896 -0.000003646877 0.534330221498 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.434457200045 -0.000014303711 0.005244737868 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 -6.434457200045 -0.000014303711 0.005244737868 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.239016507150 0.000004879721 2.603700056868 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 -4.239016507150 0.000004879721 2.603700056868 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 674.9065658113 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\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.55D-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. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 403 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 0.23841 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 0.56469 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 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 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 1.95743 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 3.14581 4.02867 4.18226 4.20414 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 -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00010 0.00024 0.00091 0.00003 0.00294 7 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 8 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 9 3PZ -0.00002 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 16 2 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 18 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 0.00000 -0.00110 0.00326 0.00560 22 3PX -0.00016 0.00031 0.00020 -0.00182 -0.00267 23 3PY 0.00004 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00005 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 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0.00314 180 4XX 0.00001 -0.00033 0.00000 0.00015 0.00035 181 4YY -0.00009 0.00210 0.00160 -0.00055 0.00169 182 4ZZ 0.00001 -0.00022 0.00015 -0.00004 0.00013 183 4XY -0.00005 0.00109 -0.00009 0.00256 0.00141 184 4XZ -0.00001 0.00022 0.00001 0.00095 0.00000 185 4YZ -0.00005 0.00113 0.00133 0.00234 -0.00002 186 22 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 187 2S 0.00008 -0.00143 -0.00449 -0.00122 0.00065 188 23 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00028 189 2S 0.00002 -0.00027 0.00070 -0.00097 -0.00771 161 162 163 164 165 161 3S 0.77606 162 3PX 0.00000 0.22228 163 3PY 0.00000 0.00000 0.27957 164 3PZ 0.00000 0.00000 0.00000 0.36459 165 4XX -0.00132 0.00000 0.00000 0.00000 0.00111 166 4YY -0.01321 0.00000 0.00000 0.00000 -0.00010 167 4ZZ -0.00727 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00085 -0.00030 -0.00315 -0.00034 0.00000 172 2S -0.01462 0.00291 0.03109 0.00342 -0.00011 173 2PX 0.00370 -0.00311 0.01636 0.00150 -0.00013 174 2PY 0.00831 0.00918 0.01948 0.01151 -0.00046 175 2PZ 0.00244 0.00122 0.01318 -0.00497 0.00003 176 3S -0.06155 0.00160 0.02324 0.00061 0.00003 177 3PX -0.00389 -0.00121 0.00681 0.00253 -0.00044 178 3PY -0.00257 0.00444 0.00000 0.00933 -0.00032 179 3PZ -0.00282 0.00269 0.00544 0.00855 -0.00013 180 4XX -0.00186 -0.00104 0.00064 0.00132 0.00004 181 4YY 0.00645 0.00193 -0.00104 0.00255 -0.00013 182 4ZZ -0.00143 0.00084 0.00002 -0.00133 -0.00003 183 4XY 0.00075 0.00046 0.00100 0.00092 0.00000 184 4XZ 0.00009 -0.00004 0.00059 0.00021 0.00000 185 4YZ 0.00093 0.00085 0.00095 0.00104 -0.00004 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 166 167 168 169 170 166 4YY 0.00279 167 4ZZ -0.00003 0.00070 168 4XY 0.00000 0.00000 0.00149 169 4XZ 0.00000 0.00000 0.00000 0.00051 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 171 21 C 1S -0.00017 0.00000 -0.00007 -0.00001 -0.00008 172 2S 0.00283 -0.00001 0.00073 0.00012 0.00085 173 2PX 0.00197 0.00005 0.00002 0.00001 0.00059 174 2PY 0.00172 -0.00002 0.00023 0.00011 0.00083 175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41914 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 187 2S -0.00118 0.01769 0.05547 0.00000 0.00671 188 23 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 189 2S -0.00088 0.01357 0.00143 0.00000 0.06143 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05861 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 187 2S 0.01807 0.03907 0.00000 0.00171 0.00858 188 23 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 189 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 187 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 188 23 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 189 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16893 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76838 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20268 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76837 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42258 53 3PY 0.19649 54 3PZ 0.20269 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 C 1S 1.99261 66 2S 0.69756 67 2PX 0.60435 68 2PY 0.70764 69 2PZ 0.71347 70 3S 0.48199 71 3PX 0.13255 72 3PY 0.23491 73 3PZ 0.25930 74 4XX 0.00637 75 4YY -0.00086 76 4ZZ 0.00668 77 4XY 0.01078 78 4XZ 0.01509 79 4YZ 0.00783 80 8 H 1S 0.53916 81 2S 0.32744 82 9 C 1S 1.99261 83 2S 0.69756 84 2PX 0.60435 85 2PY 0.70764 86 2PZ 0.71347 87 3S 0.48199 88 3PX 0.13255 89 3PY 0.23491 90 3PZ 0.25930 91 4XX 0.00637 92 4YY -0.00086 93 4ZZ 0.00668 94 4XY 0.01078 95 4XZ 0.01509 96 4YZ 0.00783 97 10 H 1S 0.53916 98 2S 0.32744 99 11 H 1S 0.53453 100 2S 0.33361 101 12 H 1S 0.53453 102 2S 0.33361 103 13 C 1S 1.99223 104 2S 0.68010 105 2PX 0.69710 106 2PY 0.68298 107 2PZ 0.71298 108 3S 0.59657 109 3PX 0.29641 110 3PY 0.27492 111 3PZ 0.31778 112 4XX 0.00155 113 4YY -0.00242 114 4ZZ 0.00533 115 4XY 0.00710 116 4XZ 0.00687 117 4YZ 0.00696 118 14 H 1S 0.53120 119 2S 0.33292 120 15 H 1S 0.53091 121 2S 0.32221 122 16 C 1S 1.99223 123 2S 0.68010 124 2PX 0.69711 125 2PY 0.68298 126 2PZ 0.71298 127 3S 0.59657 128 3PX 0.29641 129 3PY 0.27492 130 3PZ 0.31778 131 4XX 0.00155 132 4YY -0.00242 133 4ZZ 0.00533 134 4XY 0.00710 135 4XZ 0.00687 136 4YZ 0.00696 137 17 H 1S 0.53121 138 2S 0.33293 139 18 H 1S 0.53091 140 2S 0.32221 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96182 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96183 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71839 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10518 179 3PZ 0.24303 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941694 0.360505 -0.045470 0.664726 0.367828 -0.047095 2 C 0.360505 5.082382 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045470 0.008009 5.082385 0.360506 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360506 4.941700 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026688 0.343220 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028432 -0.048107 0.343217 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030770 -0.043914 0.327552 -0.029884 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036318 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043913 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025571 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001423 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026688 0.005960 -0.028432 0.000872 0.006232 -0.036686 2 C 0.343220 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343217 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892630 0.365725 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365726 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365726 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033794 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001859 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041650 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036361 0.002296 0.246287 -0.041649 0.000432 -0.000065 21 C -0.059602 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003253 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030770 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025571 3 C 0.327552 -0.036318 -0.025572 -0.043913 0.001133 0.001518 4 C -0.029884 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033794 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367222 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367222 -0.036783 0.583398 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001423 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036361 -0.059602 0.003252 0.001235 8 H -0.041650 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246287 -0.059601 0.003253 0.001235 10 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264797 -0.034085 -0.049625 21 C 0.264797 0.264797 4.639605 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113994 2 C -0.147983 3 C -0.147984 4 C -0.114001 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017083 2 C -0.016118 3 C -0.016118 4 C 0.017077 7 C 0.263125 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035099 2 C 0.049086 3 C 0.049083 4 C -0.035103 5 H 0.011830 6 H 0.011831 7 C 0.434933 8 H -0.070862 9 C 0.434934 10 H -0.070860 11 H -0.043182 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688287 20 O -0.688287 21 C 0.839483 22 H -0.079991 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023269 2 C 0.005903 3 C 0.005901 4 C -0.023272 7 C 0.364071 9 C 0.364074 13 C 0.008369 16 C 0.008369 19 O -0.688287 20 O -0.688287 21 C 0.666429 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= -65.8811 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= -21.3697 YYY= -0.0001 ZZZ= -1.2827 XYY= 6.8158 XXY= -0.0002 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7031 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0002 XXXZ= -5.4139 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= 2.3190 ZZZY= -0.0001 XXYY= -250.0533 XXZZ= -222.8158 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749065658113D+02 E-N=-2.515053658307D+03 KE= 4.960199742934D+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 -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 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 -1.079004 2.271091 13 O -0.988643 2.734628 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 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573285 24 O -0.497108 1.188452 25 O -0.482779 1.455073 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552674 32 O -0.380534 1.272573 33 O -0.377141 1.418579 34 O -0.348714 1.567188 35 O -0.344940 1.574102 36 O -0.325571 2.237082 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612205 40 O -0.257652 2.138167 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288850 45 V 0.116761 0.925706 46 V 0.126804 1.647525 47 V 0.139418 1.036993 48 V 0.145293 1.227536 49 V 0.145501 1.326057 50 V 0.161939 1.279272 51 V 0.163582 1.437122 52 V 0.165199 1.462191 53 V 0.184129 1.231464 54 V 0.185444 1.244469 55 V 0.195132 1.330528 56 V 0.206792 1.720939 57 V 0.211609 1.642405 58 V 0.224739 1.678896 59 V 0.228396 1.345008 60 V 0.238405 2.262704 61 V 0.239835 1.342936 62 V 0.256816 1.671847 63 V 0.284356 1.908816 64 V 0.316901 2.134026 65 V 0.344926 1.940993 66 V 0.412314 2.084160 67 V 0.414580 2.306815 68 V 0.482693 1.591793 69 V 0.507010 2.120536 70 V 0.527164 1.955136 71 V 0.535601 1.884550 72 V 0.540798 2.627003 73 V 0.559943 2.117034 74 V 0.564685 2.336911 75 V 0.581442 1.864691 76 V 0.596313 2.428203 77 V 0.607634 2.275308 78 V 0.616797 2.488705 79 V 0.637086 2.072866 80 V 0.639006 2.727389 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258095 84 V 0.708335 2.306679 85 V 0.730288 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483149 89 V 0.817738 2.356043 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706110 93 V 0.854249 2.520574 94 V 0.856024 2.398301 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396608 98 V 0.889500 2.818866 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697234 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964049 2.503741 105 V 0.977223 2.597606 106 V 1.008643 2.595914 107 V 1.070069 2.655766 108 V 1.107316 2.604106 109 V 1.108403 2.749573 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195583 2.769836 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421368 116 V 1.300879 2.671126 117 V 1.385274 2.960368 118 V 1.393039 2.854087 119 V 1.479625 2.625836 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566464 2.836014 123 V 1.618787 2.806167 124 V 1.636166 2.820496 125 V 1.681341 2.894474 126 V 1.707063 3.007274 127 V 1.707862 2.953002 128 V 1.712531 3.023380 129 V 1.746573 3.099278 130 V 1.749883 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834618 3.160422 134 V 1.851491 3.053068 135 V 1.865302 3.147534 136 V 1.878027 3.566523 137 V 1.928308 3.416688 138 V 1.957435 3.268098 139 V 1.959291 3.421991 140 V 1.999321 3.447027 141 V 2.013071 3.952874 142 V 2.026600 3.614266 143 V 2.043208 3.410276 144 V 2.045764 3.629243 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626202 149 V 2.218585 3.817089 150 V 2.222344 3.630896 151 V 2.245368 3.718380 152 V 2.250940 3.954297 153 V 2.282064 3.635574 154 V 2.285167 3.656076 155 V 2.310645 3.676158 156 V 2.364173 3.797311 157 V 2.417372 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920771 160 V 2.454274 3.866000 161 V 2.483784 3.936188 162 V 2.494379 3.967510 163 V 2.546862 4.033787 164 V 2.589885 4.107258 165 V 2.630360 4.334967 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172212 170 V 2.702998 4.205267 171 V 2.743156 4.380075 172 V 2.819705 4.336330 173 V 2.843540 4.520623 174 V 2.878590 4.677369 175 V 2.888330 4.567134 176 V 2.937284 4.677535 177 V 2.970389 4.504519 178 V 3.145814 5.105369 179 V 4.028667 10.807890 180 V 4.182259 10.211086 181 V 4.204136 10.679782 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418463 10.691719 185 V 4.422060 10.511255 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723816 11.154860 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199742934D+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 --- -5.8786 0.0008 0.0008 0.0010 8.7565 9.7000 Low frequencies --- 82.0116 179.8709 221.6567 Diagonal vibrational polarizability: 11.8385890 3.6653038 7.4609813 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 -- 82.0114 179.8663 221.6563 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1521 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 2 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 3 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 4 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 5 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 6 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 7 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 8 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 9 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 10 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 11 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 12 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 13 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 14 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 15 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 16 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 17 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 18 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 19 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 20 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 21 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 23 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.0786 340.8101 349.4033 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9133 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 7 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 8 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 9 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 10 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 11 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 12 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 13 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 14 1 -0.21 0.00 -0.05 0.16 -0.12 0.06 0.34 0.00 0.15 15 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 16 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 17 1 -0.21 0.00 -0.05 -0.16 -0.12 -0.06 0.34 0.00 0.15 18 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 19 8 -0.10 0.02 -0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 20 8 -0.10 -0.02 -0.19 -0.21 -0.04 -0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.04 0.00 -0.12 0.00 -0.08 0.00 0.02 22 1 -0.04 0.00 0.18 0.00 -0.32 0.00 -0.08 0.00 0.02 23 1 0.25 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.3577 482.8098 568.3998 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 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 7 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 8 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 9 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 10 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 11 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 12 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 13 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 14 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 15 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 16 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 17 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 18 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 19 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 20 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 21 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9136 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.23 0.16 -0.10 0.07 0.13 0.00 0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 4 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 5 1 0.23 -0.22 0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 6 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 7 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 8 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 9 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 10 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 11 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 12 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 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 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 15 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 16 6 0.12 0.04 -0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 17 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 18 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 19 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 20 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3299 791.6756 812.5851 Red. masses -- 7.1267 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8489 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 2 6 -0.02 0.05 -0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 3 6 -0.02 -0.05 -0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 4 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 5 1 -0.36 -0.03 -0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 6 1 -0.36 0.03 -0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 7 6 0.08 0.14 -0.03 0.02 0.08 0.15 -0.03 0.20 0.09 8 1 0.00 0.01 0.02 0.11 0.23 0.09 -0.06 0.23 0.09 9 6 0.08 -0.14 -0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 10 1 0.00 -0.01 0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 11 1 -0.13 -0.05 -0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 12 1 -0.13 0.05 -0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 13 6 -0.06 0.00 0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 14 1 -0.01 0.01 0.03 0.31 0.24 0.05 -0.06 0.03 0.09 15 1 -0.08 -0.02 0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 16 6 -0.06 0.00 0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 17 1 -0.01 -0.01 0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 18 1 -0.08 0.02 0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 19 8 0.05 0.40 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 20 8 0.05 -0.40 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 21 6 -0.15 0.00 0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7072 859.3933 865.8221 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 5 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 6 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 7 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 8 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 9 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 10 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 12 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 13 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 15 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 16 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 18 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 19 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 20 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 19 20 21 A A A Frequencies -- 916.2198 959.8053 971.3697 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2331 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 3 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.03 5 1 -0.08 0.08 0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 6 1 0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 8 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 9 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 10 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 11 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 12 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 13 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 14 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 15 1 0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 16 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.02 0.00 0.00 17 1 0.42 0.12 -0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 18 1 -0.09 0.10 0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 19 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 20 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5419 999.6206 1003.2435 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1198 9.9725 3.6459 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 2 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 5 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 6 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 11 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 12 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 13 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 14 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 15 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 16 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 17 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 18 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 19 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 20 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6201 1055.8821 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1454 8.9829 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 2 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 4 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 5 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 6 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 7 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 8 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 9 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 10 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 11 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 12 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 13 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 14 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 15 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 16 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 17 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 18 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 19 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 23 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.6997 1114.8396 1140.4478 Red. masses -- 6.9741 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0131 0.1833 165.7581 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 2 6 -0.06 0.02 0.01 0.03 0.01 0.11 0.03 0.00 0.00 3 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 0.03 0.00 0.00 4 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 5 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 6 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 7 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 8 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.22 0.08 9 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 10 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.22 0.08 11 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 12 1 -0.25 0.02 -0.03 0.17 0.02 0.44 -0.23 0.00 -0.19 13 6 0.01 0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 14 1 0.00 0.05 0.01 -0.26 -0.10 0.05 -0.03 0.02 0.02 15 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 0.07 -0.14 -0.03 16 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 17 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 -0.03 -0.02 0.02 18 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 0.07 0.14 -0.03 19 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 20 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 21 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8562 1175.9761 1195.8854 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5712 14.4129 112.9447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 6 1 -0.02 -0.49 0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 7 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 8 1 0.05 -0.15 0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 9 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 10 1 0.05 0.15 0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 11 1 0.07 -0.01 -0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 12 1 0.07 0.01 -0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 13 6 0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 14 1 -0.07 0.13 0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 15 1 -0.06 0.09 0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 16 6 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 17 1 -0.07 -0.13 0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 18 1 -0.06 -0.09 0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 19 8 0.01 -0.01 -0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 20 8 0.01 0.01 -0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 21 6 0.00 0.00 0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 -0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 23 1 -0.05 0.00 0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 34 35 36 A A A Frequencies -- 1212.2294 1223.0191 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 6 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 8 1 0.02 0.02 -0.01 0.01 -0.09 0.03 0.10 0.17 -0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 10 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.10 0.17 0.03 11 1 0.21 0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 12 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 13 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 14 1 -0.30 0.40 0.15 0.00 0.01 0.00 -0.06 0.30 0.08 15 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 -0.01 16 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 17 1 -0.30 -0.40 0.15 0.00 0.01 0.00 0.06 0.30 -0.08 18 1 0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 0.01 19 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 20 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8315 1284.1746 1326.5217 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 5 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 6 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 7 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 8 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 9 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 10 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 11 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 12 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 13 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 14 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 15 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 16 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 17 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 18 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 21 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2454 1357.9296 1359.2494 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5665 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 4 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 5 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 6 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 7 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 8 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 9 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 10 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 11 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 12 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 13 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 14 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 15 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 16 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 17 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 18 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.32 -0.11 19 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 43 44 45 A A A Frequencies -- 1369.1236 1377.1700 1416.8268 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 2 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 5 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 6 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 7 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 8 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 9 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 10 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 11 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 12 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 13 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 14 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 15 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 16 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 17 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 18 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 19 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 20 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9343 1457.1115 1517.7678 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 6 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 7 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 9 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 11 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 12 1 0.00 0.04 -0.23 -0.04 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 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 15 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 17 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 18 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 19 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8578 1580.6853 1693.7265 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 12 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 15 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 16 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 18 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0875 3042.4286 3046.0018 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7850 1.1434 32.8120 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 8 1 0.00 -0.01 -0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 9 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 10 1 0.00 0.01 -0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 14 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 15 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 16 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 17 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 18 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9041 3061.7871 3075.8356 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0177 102.5468 88.4836 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 8 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 9 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 10 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 11 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 12 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 13 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 14 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 15 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 16 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 17 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 18 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 22 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 23 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 58 59 60 A A A Frequencies -- 3093.4868 3098.4030 3099.9986 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4458 68.4014 10.5907 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 6 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 11 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 12 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 13 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 14 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 15 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 16 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 17 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 18 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2448 3185.5562 3207.7022 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5173 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 6 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379081552.736541703.80717 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 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 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 -176.891126 Total V=0 0.147905D+16 15.169984 34.930179 Vib (Bot) 0.372525D-90 -90.428844 -208.220108 Vib (Bot) 1 0.251036D+01 0.399737 0.920428 Vib (Bot) 2 0.111672D+01 0.047944 0.110395 Vib (Bot) 3 0.891768D+00 -0.049748 -0.114549 Vib (Bot) 4 0.885549D+00 -0.052787 -0.121548 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366421D+02 1.563980 3.601197 Vib (V=0) 1 0.305967D+01 0.485675 1.118308 Vib (V=0) 2 0.172354D+01 0.236422 0.544383 Vib (V=0) 3 0.152237D+01 0.182522 0.420272 Vib (V=0) 4 0.151695D+01 0.180973 0.416705 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 -0.000002239 0.000043780 0.000021346 2 6 -0.000002433 -0.000023951 -0.000059201 3 6 -0.000002261 0.000024248 -0.000058985 4 6 -0.000000369 -0.000043861 0.000021580 5 1 -0.000001048 -0.000010969 0.000005479 6 1 -0.000001257 0.000011088 0.000005477 7 6 0.000055772 0.000081345 -0.000014150 8 1 0.000008618 0.000006860 0.000005182 9 6 0.000055949 -0.000081942 -0.000014571 10 1 0.000008377 -0.000006946 0.000005146 11 1 -0.000002320 -0.000015239 0.000005329 12 1 -0.000002264 0.000015232 0.000005355 13 6 0.000011481 0.000032131 0.000011291 14 1 -0.000003278 -0.000002620 0.000004486 15 1 -0.000009739 -0.000003301 -0.000003737 16 6 0.000011713 -0.000032203 0.000010931 17 1 -0.000002943 0.000002822 0.000004456 18 1 -0.000009943 0.000003256 -0.000003494 19 8 -0.000044747 0.000012195 0.000043448 20 8 -0.000045415 -0.000012422 0.000043990 21 6 0.000004291 0.000000414 -0.000061359 22 1 -0.000015829 0.000000037 0.000024658 23 1 -0.000010116 0.000000046 -0.000002656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081942 RMS 0.000026887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066594 RMS 0.000011614 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)= 0.00015127 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 2.85542 0.00003 0.00000 0.00015 0.00015 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00006 -0.00006 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 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 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A10 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A16 1.99736 0.00000 0.00000 -0.00003 -0.00003 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A39 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 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 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99704 0.00001 0.00000 0.00002 0.00002 -0.99702 D2 -3.12544 0.00001 0.00000 0.00008 0.00008 -3.12536 D3 1.00792 0.00001 0.00000 0.00007 0.00007 1.00798 D4 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14071 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D12 0.94627 0.00000 0.00000 0.00002 0.00002 0.94628 D13 -1.09629 0.00000 0.00000 -0.00003 -0.00003 -1.09632 D14 -1.03107 0.00000 0.00000 -0.00009 -0.00009 -1.03116 D15 3.10407 0.00000 0.00000 -0.00010 -0.00010 3.10397 D16 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D17 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D18 -1.08328 0.00000 0.00000 0.00004 0.00004 -1.08324 D19 -3.12584 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D20 -0.95469 -0.00001 0.00000 -0.00008 -0.00008 -0.95477 D21 -3.07826 0.00000 0.00000 -0.00002 -0.00002 -3.07828 D22 1.16830 0.00000 0.00000 -0.00008 -0.00008 1.16822 D23 1.08161 -0.00001 0.00000 -0.00013 -0.00013 1.08148 D24 -1.04196 0.00000 0.00000 -0.00007 -0.00007 -1.04202 D25 -3.07858 0.00000 0.00000 -0.00013 -0.00013 -3.07871 D26 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D27 1.03919 0.00000 0.00000 0.00005 0.00005 1.03924 D28 -0.99743 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D29 0.99705 -0.00001 0.00000 -0.00004 -0.00004 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12546 -0.00001 0.00000 -0.00010 -0.00010 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00790 -0.00001 0.00000 -0.00008 -0.00008 -1.00798 D34 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D35 -0.94624 0.00000 0.00000 -0.00004 -0.00004 -0.94628 D36 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D37 1.09631 0.00000 0.00000 0.00001 0.00001 1.09633 D38 -3.10405 0.00000 0.00000 0.00008 0.00008 -3.10397 D39 1.03109 0.00000 0.00000 0.00007 0.00007 1.03116 D40 -1.06149 0.00000 0.00000 0.00013 0.00013 -1.06137 D41 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D42 -1.06474 0.00000 0.00000 -0.00007 -0.00007 -1.06481 D43 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D44 3.07829 0.00000 0.00000 -0.00001 -0.00001 3.07828 D45 -1.16827 0.00000 0.00000 0.00005 0.00005 -1.16822 D46 0.95472 0.00001 0.00000 0.00006 0.00006 0.95478 D47 1.04199 0.00000 0.00000 0.00004 0.00004 1.04203 D48 3.07861 0.00000 0.00000 0.00010 0.00010 3.07871 D49 -1.08158 0.00001 0.00000 0.00011 0.00011 -1.08148 D50 -1.03917 0.00000 0.00000 -0.00008 -0.00008 -1.03924 D51 0.99746 0.00000 0.00000 -0.00002 -0.00002 0.99744 D52 3.12045 0.00000 0.00000 -0.00001 -0.00001 3.12044 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 2.12049 0.00000 0.00000 0.00003 0.00003 2.12052 D55 -2.13732 0.00000 0.00000 0.00008 0.00008 -2.13724 D56 -2.12053 0.00000 0.00000 0.00001 0.00001 -2.12052 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D58 2.02535 0.00000 0.00000 0.00007 0.00007 2.02542 D59 2.13729 0.00000 0.00000 -0.00004 -0.00004 2.13724 D60 -2.02539 0.00000 0.00000 -0.00003 -0.00003 -2.02542 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 1.86417 0.00001 0.00000 0.00045 0.00045 1.86462 D63 -2.30600 0.00001 0.00000 0.00037 0.00037 -2.30562 D64 -0.22449 0.00000 0.00000 0.00039 0.00039 -0.22410 D65 -1.86414 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D66 0.22452 0.00000 0.00000 -0.00042 -0.00042 0.22410 D67 2.30603 -0.00001 0.00000 -0.00041 -0.00041 2.30562 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.10972 0.00000 0.00000 -0.00001 -0.00001 2.10971 D70 -2.10442 0.00000 0.00000 0.00002 0.00002 -2.10441 D71 -2.10977 0.00000 0.00000 0.00006 0.00006 -2.10971 D72 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D73 2.06901 0.00000 0.00000 0.00006 0.00006 2.06907 D74 2.10437 0.00000 0.00000 0.00004 0.00004 2.10441 D75 -2.06907 0.00000 0.00000 0.00000 0.00000 -2.06907 D76 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D80 -0.37486 0.00001 0.00000 0.00068 0.00068 -0.37417 D81 -2.43388 -0.00001 0.00000 0.00038 0.00038 -2.43351 D82 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.104860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8344 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5826 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2599 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7825 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0766 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2596 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0768 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5189 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7504 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2744 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7507 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5386 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2237 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5382 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2241 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8327 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.126 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0746 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7493 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8245 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3001 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9497 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9499 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2908 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.217 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8129 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0761 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8501 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8201 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0063 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0675 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0975 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.6999 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3713 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9387 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9717 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.6998 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3898 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7872 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5413 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1487 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.127 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8249 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0756 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8762 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7485 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2996 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2158 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2895 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8142 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.849 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0773 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.819 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0685 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0052 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0985 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3731 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9368 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7014 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7014 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3916 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9702 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5398 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1504 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7885 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0009 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4951 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4596 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4972 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0442 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4575 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0465 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0012 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8093 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1239 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8623 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8074 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8642 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1258 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0012 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8782 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5746 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8811 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0017 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5455 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5716 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.549 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0018 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4769 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4503 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5669 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4777 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4512 -DE/DX = 0.0 ! ! 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WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 9 minutes 34.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 18:16:55 2018.