Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14724. 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 20-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\Pr oduct exo\b3lyp exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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 0.69352 -0.77187 1.42442 C 0.79295 -1.30239 -0.02934 C 0.79314 1.30232 -0.02975 C 0.69361 0.77231 1.42418 H -0.22519 -1.16649 1.8943 H 1.54016 -1.15901 2.01709 H -0.22507 1.16719 1.8939 H 1.54028 1.15954 2.01675 C -0.41767 -0.77885 -0.8506 H -0.45567 -1.23122 -1.86001 C -0.41764 0.77866 -0.85076 H -0.45575 1.2308 -1.86027 H 0.81877 2.4091 -0.04109 H 0.81845 -2.40918 -0.04027 C 2.02127 0.67084 -0.65916 H 2.80168 1.30823 -1.04278 C 2.02132 -0.67119 -0.65893 H 2.80145 -1.3086 -1.04291 O -1.67544 -1.15773 -0.2514 C -2.29461 0.00006 0.33655 H -3.34965 0.0001 0.02737 H -2.11873 0.0001 1.42147 O -1.67532 1.15774 -0.25149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5442 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1048 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1036 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5538 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5178 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5507 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5538 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5176 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1048 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1068 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5575 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4438 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1068 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.4438 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0782 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.342 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0781 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0994 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.0991 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4386 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9962 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.2592 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.5275 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9347 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.5384 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.5136 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 109.2862 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.6549 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 107.3671 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 110.4611 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 105.7356 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 113.1409 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 109.2817 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.6564 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 107.3716 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 110.4595 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 105.737 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 113.1395 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9946 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.935 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.5387 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.2592 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.5281 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.5139 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 111.7833 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.6937 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 111.7756 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 114.1187 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 103.9651 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 105.217 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.693 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 111.7836 calculate D2E/DX2 analytically ! ! A33 A(3,11,23) 111.7763 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 114.1173 calculate D2E/DX2 analytically ! ! A35 A(9,11,23) 105.2184 calculate D2E/DX2 analytically ! ! A36 A(12,11,23) 103.9647 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 119.1651 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.5854 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 126.2425 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.5765 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 119.1764 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 126.241 calculate D2E/DX2 analytically ! ! A43 A(9,19,20) 109.4727 calculate D2E/DX2 analytically ! ! A44 A(19,20,21) 107.3449 calculate D2E/DX2 analytically ! ! A45 A(19,20,22) 109.5472 calculate D2E/DX2 analytically ! ! A46 A(19,20,23) 107.177 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 115.5413 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 107.3455 calculate D2E/DX2 analytically ! ! A49 A(22,20,23) 109.5467 calculate D2E/DX2 analytically ! ! A50 A(11,23,20) 109.4728 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -59.5183 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.6311 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 54.7171 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 62.4811 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -59.3696 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 176.7164 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.8011 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 56.9504 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -66.9636 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.9966 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -121.0777 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.0002 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0022 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.9235 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 121.0749 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -117.9271 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0014 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -173.0504 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 59.3292 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -56.9782 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -51.083 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -178.7034 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) 64.9892 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 71.663 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -55.9574 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) -172.2648 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -57.52 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 121.6308 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 59.0735 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -121.7757 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) -179.9038 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -0.753 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 59.5224 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -62.4764 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -178.7972 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.631 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 59.3703 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -56.9505 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -54.7147 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -176.7135 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 66.9657 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -59.3423 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 173.0393 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,23) 56.9669 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.6924 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 51.074 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,23) -64.9984 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 55.9481 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -71.6703 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,23) 172.2573 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -121.5927 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 57.5111 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 121.8162 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -59.08 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 0.7953 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) 179.8992 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0081 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 126.3132 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,23) -120.3709 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -126.2981 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.007 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,23) 113.323 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) 120.3857 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) -113.3092 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,23) 0.0068 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,20) 107.7447 calculate D2E/DX2 analytically ! ! D68 D(10,9,19,20) -131.5165 calculate D2E/DX2 analytically ! ! D69 D(11,9,19,20) -11.2503 calculate D2E/DX2 analytically ! ! D70 D(3,11,23,20) -107.7564 calculate D2E/DX2 analytically ! ! D71 D(9,11,23,20) 11.2391 calculate D2E/DX2 analytically ! ! D72 D(12,11,23,20) 131.5042 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0066 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) -179.0741 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 179.0363 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0444 calculate D2E/DX2 analytically ! ! D77 D(9,19,20,21) 133.5369 calculate D2E/DX2 analytically ! ! D78 D(9,19,20,22) -100.2906 calculate D2E/DX2 analytically ! ! D79 D(9,19,20,23) 18.4837 calculate D2E/DX2 analytically ! ! D80 D(19,20,23,11) -18.479 calculate D2E/DX2 analytically ! ! D81 D(21,20,23,11) -133.5318 calculate D2E/DX2 analytically ! ! D82 D(22,20,23,11) 100.2957 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693524 -0.771874 1.424416 2 6 0 0.792949 -1.302387 -0.029337 3 6 0 0.793137 1.302318 -0.029754 4 6 0 0.693614 0.772309 1.424176 5 1 0 -0.225193 -1.166492 1.894301 6 1 0 1.540162 -1.159012 2.017089 7 1 0 -0.225073 1.167186 1.893901 8 1 0 1.540280 1.159538 2.016747 9 6 0 -0.417667 -0.778847 -0.850602 10 1 0 -0.455672 -1.231216 -1.860014 11 6 0 -0.417640 0.778660 -0.850760 12 1 0 -0.455753 1.230802 -1.860271 13 1 0 0.818774 2.409096 -0.041094 14 1 0 0.818452 -2.409176 -0.040274 15 6 0 2.021267 0.670841 -0.659164 16 1 0 2.801683 1.308226 -1.042775 17 6 0 2.021315 -0.671193 -0.658932 18 1 0 2.801453 -1.308597 -1.042914 19 8 0 -1.675442 -1.157730 -0.251397 20 6 0 -2.294607 0.000063 0.336547 21 1 0 -3.349652 0.000100 0.027371 22 1 0 -2.118725 0.000102 1.421473 23 8 0 -1.675321 1.157743 -0.251488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550718 0.000000 3 C 2.535115 2.604705 0.000000 4 C 1.544183 2.535139 1.550718 0.000000 5 H 1.104788 2.180703 3.291505 2.196400 0.000000 6 H 1.103600 2.183287 3.287211 2.190477 1.769636 7 H 2.196404 3.291505 2.180702 1.104787 2.333678 8 H 2.190480 3.287254 2.183295 1.103599 2.922722 9 C 2.531897 1.553757 2.543833 2.969115 2.778814 10 H 3.509861 2.217092 3.365735 4.015081 3.761940 11 C 2.969052 2.543820 1.553786 2.531849 3.369868 12 H 4.015061 3.365802 2.217123 3.509822 4.460604 13 H 3.504565 3.711591 1.107133 2.200398 4.197672 14 H 2.200382 1.107137 3.711595 3.504575 2.525082 15 C 2.861055 2.408127 1.517637 2.472502 3.865561 16 H 3.854631 3.446356 2.249556 3.288922 4.890053 17 C 2.472550 1.517787 2.408118 2.861088 3.436731 18 H 3.289248 2.249770 3.446259 3.854827 4.219954 19 O 2.927325 2.482577 3.492112 3.484971 2.589849 20 C 3.272350 3.370942 3.371084 3.272425 2.840761 21 H 4.346832 4.342906 4.343010 4.346881 3.822121 22 H 2.916282 3.504165 3.504392 2.916430 2.273757 23 O 3.484753 3.491983 2.482610 2.927159 3.479849 6 7 8 9 10 6 H 0.000000 7 H 2.922743 0.000000 8 H 2.318550 1.769639 0.000000 9 C 3.493032 3.369931 3.976504 0.000000 10 H 4.361249 4.460649 4.972807 1.106795 0.000000 11 C 3.976446 2.778704 3.493009 1.557507 2.249365 12 H 4.972807 3.761790 4.361249 2.249349 2.462018 13 H 4.181855 2.525106 2.513300 3.513840 4.264335 14 H 2.513268 4.197659 4.181876 2.200590 2.514445 15 C 3.277523 3.436647 2.762367 2.843702 3.345906 16 H 4.128131 4.219622 3.312691 3.841487 4.210345 17 C 2.762348 3.865599 3.277534 2.448869 2.809215 18 H 3.313133 4.890219 4.128410 3.268081 3.358944 19 O 3.935243 3.480102 4.566736 1.443813 2.020121 20 C 4.344322 2.840862 4.344400 2.353493 3.118110 21 H 5.404887 3.822174 5.404937 3.158185 3.667899 22 H 3.884039 2.274025 3.884194 2.943244 3.879439 23 O 4.566522 2.589595 3.935096 2.385584 3.127623 11 12 13 14 15 11 C 0.000000 12 H 1.106796 0.000000 13 H 2.200591 2.514399 0.000000 14 H 3.513845 4.264438 4.818272 0.000000 15 C 2.448796 2.809242 2.202165 3.363970 0.000000 16 H 3.268234 3.359343 2.479356 4.330969 1.078177 17 C 2.843831 3.346142 3.363928 2.202317 1.342034 18 H 3.841370 4.210227 4.330808 2.479688 2.161973 19 O 2.385562 3.127491 4.357475 2.798249 4.144346 20 C 2.353490 3.118030 3.954642 3.954436 4.479749 21 H 3.158158 3.667761 4.814948 4.814798 5.456005 22 H 2.943278 3.879425 4.070781 4.070422 4.681717 23 O 1.443812 2.020115 2.798332 4.357342 3.750738 16 17 18 19 20 16 H 0.000000 17 C 2.162038 0.000000 18 H 2.616823 1.078119 0.000000 19 O 5.172221 3.750842 4.548829 0.000000 20 C 5.439301 4.479815 5.439240 1.438585 0.000000 21 H 6.379289 5.456091 6.379208 2.054571 1.099413 22 H 5.656335 4.681736 5.656328 2.082203 1.099090 23 O 4.548884 4.144410 5.172107 2.315473 1.438584 21 22 23 21 H 0.000000 22 H 1.859758 0.000000 23 O 2.054576 2.082196 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 -0.693524 0.771874 1.424416 2 6 0 -0.792949 1.302387 -0.029337 3 6 0 -0.793137 -1.302318 -0.029754 4 6 0 -0.693614 -0.772309 1.424176 5 1 0 0.225193 1.166492 1.894301 6 1 0 -1.540162 1.159012 2.017089 7 1 0 0.225073 -1.167186 1.893901 8 1 0 -1.540280 -1.159538 2.016747 9 6 0 0.417667 0.778847 -0.850602 10 1 0 0.455672 1.231216 -1.860014 11 6 0 0.417640 -0.778660 -0.850760 12 1 0 0.455753 -1.230802 -1.860271 13 1 0 -0.818775 -2.409096 -0.041094 14 1 0 -0.818452 2.409176 -0.040274 15 6 0 -2.021267 -0.670841 -0.659164 16 1 0 -2.801683 -1.308225 -1.042775 17 6 0 -2.021315 0.671193 -0.658932 18 1 0 -2.801453 1.308598 -1.042914 19 8 0 1.675442 1.157730 -0.251397 20 6 0 2.294607 -0.000063 0.336547 21 1 0 3.349652 -0.000101 0.027371 22 1 0 2.118725 -0.000102 1.421473 23 8 0 1.675321 -1.157743 -0.251488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948706 1.1848665 1.0821612 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.310570485615 1.458630770400 2.691756139300 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 -1.310570485615 1.458630770400 2.691756139300 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 -1.310570485615 1.458630770400 2.691756139300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.310570485615 1.458630770400 2.691756139300 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.498456293522 2.461155090227 -0.055438895560 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 -1.498456293522 2.461155090227 -0.055438895560 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 -1.498456293522 2.461155090227 -0.055438895560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.498456293522 2.461155090227 -0.055438895560 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.498812607108 -2.461024016655 -0.056226911358 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 -1.498812607108 -2.461024016655 -0.056226911358 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 -1.498812607108 -2.461024016655 -0.056226911358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.498812607108 -2.461024016655 -0.056226911358 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.310741180532 -1.459452198622 2.691302605029 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 -1.310741180532 -1.459452198622 2.691302605029 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 -1.310741180532 -1.459452198622 2.691302605029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.310741180532 -1.459452198622 2.691302605029 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.425553196342 2.204350348894 3.579710103251 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 0.425553196342 2.204350348894 3.579710103251 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.910484283980 2.190215905725 3.811745795656 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 -2.910484283980 2.190215905725 3.811745795656 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.425325492875 -2.205661953398 3.578954212798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.425325492875 -2.205661953398 3.578954212798 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.910708201924 -2.191208619629 3.811099509319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.910708201924 -2.191208619629 3.811099509319 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 0.789276188510 1.471807384887 -1.607404828085 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 0.789276188510 1.471807384887 -1.607404828085 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 0.789276188510 1.471807384887 -1.607404828085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 0.789276188510 1.471807384887 -1.607404828085 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.861095411692 2.326660890645 -3.514917063333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.861095411692 2.326660890645 -3.514917063333 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.789224540993 -1.471454295155 -1.607703404814 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 0.789224540993 -1.471454295155 -1.607703404814 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 0.789224540993 -1.471454295155 -1.607703404814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.789224540993 -1.471454295155 -1.607703404814 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.861247491685 -2.325878863622 -3.515402722949 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 0.861247491685 -2.325878863622 -3.515402722949 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.547259960044 -4.552531316272 -0.077656405705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.547259960044 -4.552531316272 -0.077656405705 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.546649535017 4.552683197350 -0.076106830276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.546649535017 4.552683197350 -0.076106830276 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.819641709325 -1.267704934682 -1.245639436657 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.819641709325 -1.267704934682 -1.245639436657 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.819641709325 -1.267704934682 -1.245639436657 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.819641709325 -1.267704934682 -1.245639436657 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.294414474782 -2.472187712769 -1.970559168220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.294414474782 -2.472187712769 -1.970559168220 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.819731877721 1.268371786358 -1.245201020195 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.819731877721 1.268371786358 -1.245201020195 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.819731877721 1.268371786358 -1.245201020195 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.819731877721 1.268371786358 -1.245201020195 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.293978787836 2.472891095375 -1.970821840152 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 -5.293978787836 2.472891095375 -1.970821840152 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.166126627318 2.187791986642 -0.475071480629 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 3.166126627318 2.187791986642 -0.475071480629 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 3.166126627318 2.187791986642 -0.475071480629 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.166126627318 2.187791986642 -0.475071480629 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 4.336178443850 -0.000119950355 0.635981660844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 4.336178443850 -0.000119950355 0.635981660844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 4.336178443850 -0.000119950355 0.635981660844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 4.336178443850 -0.000119950355 0.635981660844 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 6.329924551705 -0.000190293533 0.051723693983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 6.329924551705 -0.000190293533 0.051723693983 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 4.003809632130 -0.000193579106 2.686194675291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 4.003809632130 -0.000193579106 2.686194675291 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.165897041429 -2.187817851401 -0.475243445707 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.165897041429 -2.187817851401 -0.475243445707 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.165897041429 -2.187817851401 -0.475243445707 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.165897041429 -2.187817851401 -0.475243445707 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1359816751 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= 7.04D-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) = -500.580170646 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.67D-02 7.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 8.31D-03 2.53D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.01D-05 1.36D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-07 5.38D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-10 1.27D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-13 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98003 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63808 -0.61419 -0.59072 Alpha occ. eigenvalues -- -0.58677 -0.52512 -0.50803 -0.49503 -0.47926 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01185 0.07740 0.09618 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19826 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21295 0.22475 0.22574 0.24147 0.24397 Alpha virt. eigenvalues -- 0.25303 0.27978 0.31422 0.34449 0.39525 Alpha virt. eigenvalues -- 0.42256 0.48622 0.49997 0.51479 0.53132 Alpha virt. eigenvalues -- 0.54809 0.55662 0.56265 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63954 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67634 0.67881 0.71030 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79119 0.80529 0.80981 0.82926 0.83011 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85292 0.85981 0.86573 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91347 0.91365 0.93357 Alpha virt. eigenvalues -- 0.93761 0.94215 0.96162 1.03119 1.03660 Alpha virt. eigenvalues -- 1.07403 1.10332 1.11336 1.16171 1.17372 Alpha virt. eigenvalues -- 1.20409 1.22201 1.25960 1.30552 1.33186 Alpha virt. eigenvalues -- 1.37720 1.39368 1.49001 1.49424 1.53748 Alpha virt. eigenvalues -- 1.58193 1.58971 1.63601 1.64052 1.67748 Alpha virt. eigenvalues -- 1.69808 1.71820 1.73124 1.76151 1.77605 Alpha virt. eigenvalues -- 1.79274 1.82331 1.82691 1.86578 1.89713 Alpha virt. eigenvalues -- 1.92387 1.93218 1.96644 1.99087 2.00906 Alpha virt. eigenvalues -- 2.02539 2.04852 2.05062 2.07262 2.10160 Alpha virt. eigenvalues -- 2.11853 2.12480 2.18821 2.19881 2.20267 Alpha virt. eigenvalues -- 2.23603 2.25154 2.30638 2.35097 2.37165 Alpha virt. eigenvalues -- 2.38500 2.40623 2.42824 2.43781 2.44719 Alpha virt. eigenvalues -- 2.47302 2.53456 2.57486 2.60869 2.66169 Alpha virt. eigenvalues -- 2.66689 2.69714 2.69735 2.73108 2.77436 Alpha virt. eigenvalues -- 2.78649 2.82345 2.87194 2.89518 2.91330 Alpha virt. eigenvalues -- 2.99835 3.15194 3.99735 4.17101 4.18456 Alpha virt. eigenvalues -- 4.26442 4.28146 4.41679 4.42832 4.55717 Alpha virt. eigenvalues -- 4.56499 4.70944 5.02846 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00010 0.00017 2 2S -0.00003 -0.00006 -0.00014 -0.00021 0.00045 3 2PX -0.00005 0.00001 -0.00011 -0.00012 0.00014 4 2PY 0.00001 0.00003 0.00005 0.00005 0.00005 5 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00027 6 3S 0.00022 0.00036 0.00111 0.00006 -0.00066 7 3PX 0.00022 0.00006 0.00034 0.00053 -0.00152 8 3PY -0.00012 0.00004 0.00011 -0.00016 0.00105 9 3PZ -0.00026 -0.00002 -0.00055 -0.00021 0.00027 10 4XX -0.00004 -0.00001 -0.00009 -0.00006 0.00011 11 4YY -0.00002 -0.00001 -0.00007 -0.00010 0.00014 12 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 0.00016 13 4XY -0.00001 0.00000 0.00005 -0.00002 0.00008 14 4XZ 0.00002 -0.00002 0.00002 -0.00005 0.00006 15 4YZ 0.00001 0.00000 -0.00002 -0.00001 -0.00008 16 2 C 1S 0.00000 0.00001 0.00006 0.00129 -0.00122 17 2S -0.00002 0.00005 0.00022 -0.00023 0.00062 18 2PX -0.00003 0.00005 0.00000 -0.00007 -0.00024 19 2PY 0.00001 0.00000 -0.00004 0.00006 -0.00006 20 2PZ -0.00001 0.00001 0.00002 0.00000 0.00026 21 3S -0.00048 0.00018 -0.00141 0.00333 -0.00735 22 3PX 0.00014 -0.00030 -0.00033 0.00180 -0.00264 23 3PY 0.00020 -0.00006 0.00080 -0.00066 0.00253 24 3PZ -0.00003 -0.00026 -0.00060 -0.00052 0.00021 25 4XX -0.00002 -0.00001 0.00002 -0.00022 0.00013 26 4YY -0.00002 0.00002 0.00004 -0.00013 0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00027 28 4XY -0.00002 0.00003 0.00003 -0.00001 0.00006 29 4XZ -0.00002 0.00000 -0.00004 0.00006 -0.00007 30 4YZ 0.00001 0.00000 0.00003 -0.00004 0.00001 31 3 C 1S 0.00001 0.00001 0.00006 0.00129 0.00123 32 2S 0.00003 0.00004 0.00022 -0.00023 -0.00062 33 2PX 0.00004 0.00005 0.00000 -0.00007 0.00024 34 2PY 0.00001 0.00000 0.00004 -0.00006 -0.00006 35 2PZ 0.00001 0.00001 0.00002 0.00000 -0.00026 36 3S 0.00051 0.00008 -0.00141 0.00329 0.00736 37 3PX -0.00020 -0.00026 -0.00033 0.00179 0.00265 38 3PY 0.00021 0.00002 -0.00080 0.00065 0.00253 39 3PZ -0.00002 -0.00026 -0.00060 -0.00052 -0.00021 40 4XX 0.00001 -0.00001 0.00002 -0.00022 -0.00013 41 4YY 0.00003 0.00001 0.00004 -0.00012 -0.00024 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 -0.00027 43 4XY -0.00002 -0.00002 -0.00003 0.00001 0.00006 44 4XZ 0.00002 -0.00001 -0.00004 0.00006 0.00007 45 4YZ 0.00001 0.00000 -0.00003 0.00004 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00006 -0.00010 -0.00017 47 2S 0.00001 -0.00007 -0.00014 -0.00021 -0.00045 48 2PX 0.00005 0.00000 -0.00011 -0.00012 -0.00014 49 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 50 2PZ -0.00004 -0.00001 0.00000 0.00015 0.00027 51 3S -0.00014 0.00040 0.00111 0.00005 0.00067 52 3PX -0.00020 0.00010 0.00034 0.00052 0.00153 53 3PY -0.00012 -0.00002 -0.00011 0.00016 0.00105 54 3PZ 0.00025 -0.00007 -0.00055 -0.00021 -0.00027 55 4XX 0.00003 -0.00002 -0.00009 -0.00006 -0.00011 56 4YY 0.00002 -0.00002 -0.00007 -0.00010 -0.00014 57 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 -0.00016 58 4XY -0.00001 0.00000 -0.00005 0.00002 0.00009 59 4XZ -0.00003 -0.00001 0.00002 -0.00005 -0.00006 60 4YZ 0.00001 0.00000 0.00002 0.00001 -0.00008 61 5 H 1S -0.00008 0.00003 -0.00009 -0.00002 0.00017 62 2S 0.00008 -0.00019 -0.00021 -0.00038 0.00045 63 6 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00008 64 2S 0.00015 -0.00003 0.00018 0.00047 -0.00094 65 7 H 1S 0.00008 0.00002 -0.00009 -0.00001 -0.00017 66 2S -0.00012 -0.00017 -0.00021 -0.00038 -0.00045 67 8 H 1S -0.00004 -0.00001 0.00000 0.00003 0.00008 68 2S -0.00015 0.00000 0.00018 0.00047 0.00094 69 9 C 1S -0.00001 0.00000 -0.00018 0.70393 -0.70090 70 2S -0.00007 0.00016 -0.00041 0.03511 -0.03645 71 2PX -0.00022 0.00021 -0.00003 0.00036 -0.00026 72 2PY -0.00008 0.00010 0.00015 -0.00010 -0.00002 73 2PZ -0.00009 0.00009 -0.00002 0.00042 -0.00053 74 3S 0.00150 -0.00137 0.00131 -0.01064 0.02663 75 3PX 0.00115 -0.00076 0.00063 0.00027 -0.00017 76 3PY 0.00020 -0.00038 -0.00045 -0.00071 -0.00520 77 3PZ 0.00045 -0.00021 0.00087 -0.00160 0.00538 78 4XX -0.00018 0.00015 0.00007 -0.00617 0.00586 79 4YY -0.00009 0.00003 -0.00008 -0.00641 0.00575 80 4ZZ -0.00005 0.00004 -0.00006 -0.00609 0.00564 81 4XY -0.00005 0.00008 -0.00003 0.00005 0.00001 82 4XZ -0.00007 0.00007 0.00013 0.00005 -0.00002 83 4YZ -0.00003 0.00005 -0.00002 -0.00012 -0.00002 84 10 H 1S -0.00007 0.00009 0.00004 -0.00019 -0.00010 85 2S 0.00001 0.00008 0.00021 0.00147 -0.00074 86 11 C 1S 0.00001 0.00000 -0.00018 0.70052 0.70432 87 2S 0.00010 0.00014 -0.00041 0.03494 0.03662 88 2PX 0.00025 0.00016 -0.00003 0.00036 0.00026 89 2PY -0.00010 -0.00008 -0.00015 0.00010 -0.00002 90 2PZ 0.00011 0.00007 -0.00002 0.00042 0.00053 91 3S -0.00175 -0.00104 0.00131 -0.01051 -0.02668 92 3PX -0.00128 -0.00051 0.00063 0.00027 0.00017 93 3PY 0.00028 0.00033 0.00045 0.00073 -0.00519 94 3PZ -0.00048 -0.00011 0.00087 -0.00157 -0.00539 95 4XX 0.00020 0.00011 0.00007 -0.00614 -0.00589 96 4YY 0.00010 0.00001 -0.00008 -0.00638 -0.00578 97 4ZZ 0.00005 0.00003 -0.00006 -0.00606 -0.00567 98 4XY -0.00007 -0.00007 0.00003 -0.00005 0.00001 99 4XZ 0.00008 0.00006 0.00013 0.00005 0.00002 100 4YZ -0.00004 -0.00005 0.00001 0.00012 -0.00002 101 12 H 1S 0.00009 0.00007 0.00004 -0.00019 0.00010 102 2S 0.00001 0.00008 0.00021 0.00147 0.00075 103 13 H 1S 0.00002 0.00001 0.00001 -0.00014 -0.00010 104 2S 0.00004 0.00001 -0.00023 0.00015 0.00026 105 14 H 1S -0.00001 0.00002 0.00001 -0.00014 0.00010 106 2S -0.00003 0.00002 -0.00023 0.00015 -0.00026 107 15 C 1S 0.00003 0.00002 -0.00002 -0.00009 -0.00008 108 2S 0.00012 0.00008 -0.00008 -0.00022 -0.00019 109 2PX 0.00003 0.00001 -0.00001 -0.00007 -0.00009 110 2PY -0.00001 0.00002 -0.00005 -0.00001 0.00004 111 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 112 3S -0.00108 -0.00037 0.00017 0.00057 -0.00049 113 3PX -0.00061 -0.00019 0.00030 0.00022 -0.00003 114 3PY -0.00028 0.00009 0.00027 -0.00009 -0.00075 115 3PZ -0.00019 -0.00002 0.00013 0.00006 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00003 0.00002 -0.00002 -0.00005 -0.00014 118 4ZZ 0.00005 0.00005 -0.00003 -0.00011 -0.00011 119 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 120 4XZ -0.00001 0.00000 0.00002 -0.00005 -0.00007 121 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00003 122 16 H 1S -0.00001 0.00001 0.00003 0.00001 -0.00002 123 2S -0.00017 -0.00002 0.00016 -0.00001 -0.00013 124 17 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00008 125 2S -0.00010 0.00010 -0.00008 -0.00022 0.00019 126 2PX -0.00002 0.00002 -0.00001 -0.00007 0.00009 127 2PY -0.00001 -0.00001 0.00005 0.00001 0.00004 128 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 129 3S 0.00098 -0.00058 0.00017 0.00057 0.00049 130 3PX 0.00056 -0.00031 0.00030 0.00022 0.00003 131 3PY -0.00029 -0.00003 -0.00027 0.00010 -0.00075 132 3PZ 0.00018 -0.00006 0.00013 0.00006 0.00001 133 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4YY -0.00003 0.00003 -0.00002 -0.00006 0.00014 135 4ZZ -0.00004 0.00006 -0.00003 -0.00011 0.00011 136 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 137 4XZ 0.00001 0.00000 0.00002 -0.00005 0.00007 138 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00003 139 18 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 140 2S 0.00017 -0.00006 0.00016 -0.00001 0.00013 141 19 O 1S -0.62641 0.77012 -0.00010 -0.00007 0.00019 142 2S -0.01619 0.01998 -0.00013 -0.00016 0.00071 143 2PX 0.00020 -0.00024 -0.00009 0.00008 -0.00006 144 2PY 0.00052 -0.00061 0.00002 0.00000 -0.00002 145 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 146 3S -0.00831 0.01012 0.00191 0.00143 -0.00587 147 3PX 0.00032 -0.00023 0.00062 -0.00065 0.00168 148 3PY 0.00018 -0.00040 0.00000 0.00030 0.00068 149 3PZ 0.00008 -0.00008 0.00039 -0.00031 0.00014 150 4XX 0.00521 -0.00637 -0.00024 -0.00037 0.00052 151 4YY 0.00519 -0.00645 -0.00052 -0.00006 0.00050 152 4ZZ 0.00519 -0.00636 -0.00009 -0.00021 0.00047 153 4XY -0.00001 0.00000 0.00016 -0.00007 0.00007 154 4XZ 0.00000 -0.00005 -0.00016 -0.00021 0.00027 155 4YZ -0.00002 0.00002 0.00021 -0.00002 0.00009 156 20 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 157 2S 0.00003 0.00033 0.04860 -0.00066 0.00000 158 2PX -0.00002 -0.00017 -0.00073 0.00005 0.00000 159 2PY -0.00040 0.00004 0.00000 0.00000 0.00017 160 2PZ -0.00002 -0.00020 -0.00049 -0.00005 0.00000 161 3S -0.00030 -0.00292 -0.01443 0.00258 0.00001 162 3PX 0.00006 0.00054 0.00109 -0.00150 0.00000 163 3PY 0.00110 -0.00011 0.00000 0.00000 -0.00002 164 3PZ 0.00007 0.00067 0.00011 -0.00037 0.00000 165 4XX 0.00001 0.00012 -0.00869 0.00004 0.00000 166 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0.95060 179 2PZ 1.05836 180 3S 1.02984 181 3PX 0.49965 182 3PY 0.56962 183 3PZ 0.62481 184 4XX 0.00430 185 4YY -0.00295 186 4ZZ -0.01009 187 4XY 0.00719 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092634 0.345104 -0.039860 0.356037 0.360274 0.368139 2 C 0.345104 5.068216 0.008564 -0.039877 -0.033157 -0.030129 3 C -0.039860 0.008564 5.068164 0.345137 0.001512 0.001718 4 C 0.356037 -0.039877 0.345137 5.092611 -0.034272 -0.031218 5 H 0.360274 -0.033157 0.001512 -0.034272 0.592708 -0.035496 6 H 0.368139 -0.030129 0.001718 -0.031218 -0.035496 0.593566 7 H -0.034271 0.001514 -0.033158 0.360277 -0.010889 0.004334 8 H -0.031219 0.001719 -0.030135 0.368138 0.004334 -0.011333 9 C -0.025006 0.344439 -0.046631 -0.024029 -0.010014 0.004389 10 H 0.005564 -0.057192 0.003153 0.000035 0.000240 -0.000132 11 C -0.024036 -0.046613 0.344416 -0.025013 0.002704 0.000180 12 H 0.000035 0.003153 -0.057185 0.005564 -0.000033 0.000008 13 H 0.005117 -0.000038 0.369553 -0.040289 -0.000133 -0.000147 14 H -0.040295 0.369552 -0.000038 0.005117 -0.001191 -0.002430 15 C -0.034167 -0.049390 0.343045 -0.027299 0.000926 0.002037 16 H -0.000178 0.005332 -0.044080 0.003724 0.000021 -0.000009 17 C -0.027258 0.342983 -0.049420 -0.034136 0.005230 -0.004726 18 H 0.003724 -0.044069 0.005332 -0.000178 -0.000204 0.000541 19 O -0.002136 -0.046724 -0.001101 0.000940 0.010286 0.000184 20 C 0.000533 0.000729 0.000733 0.000531 -0.000876 0.000028 21 H 0.000144 -0.000398 -0.000398 0.000144 0.000142 -0.000002 22 H -0.001001 0.002596 0.002595 -0.000999 0.000132 0.000003 23 O 0.000942 -0.001105 -0.046715 -0.002142 -0.000406 -0.000019 7 8 9 10 11 12 1 C -0.034271 -0.031219 -0.025006 0.005564 -0.024036 0.000035 2 C 0.001514 0.001719 0.344439 -0.057192 -0.046613 0.003153 3 C -0.033158 -0.030135 -0.046631 0.003153 0.344416 -0.057185 4 C 0.360277 0.368138 -0.024029 0.000035 -0.025013 0.005564 5 H -0.010889 0.004334 -0.010014 0.000240 0.002704 -0.000033 6 H 0.004334 -0.011333 0.004389 -0.000132 0.000180 0.000008 7 H 0.592691 -0.035496 0.002703 -0.000033 -0.010016 0.000240 8 H -0.035496 0.593576 0.000180 0.000008 0.004390 -0.000132 9 C 0.002703 0.000180 4.901041 0.374898 0.326146 -0.034075 10 H -0.000033 0.000008 0.374898 0.607841 -0.034076 -0.005357 11 C -0.010016 0.004390 0.326146 -0.034076 4.901111 0.374895 12 H 0.000240 -0.000132 -0.034075 -0.005357 0.374895 0.607843 13 H -0.001191 -0.002431 0.005106 -0.000130 -0.035567 -0.004831 14 H -0.000133 -0.000147 -0.035564 -0.004831 0.005107 -0.000130 15 C 0.005233 -0.004722 -0.016823 0.001160 -0.036264 0.001911 16 H -0.000204 0.000542 -0.000006 0.000006 0.002531 0.000256 17 C 0.000925 0.002035 -0.036272 0.001916 -0.016848 0.001163 18 H 0.000021 -0.000009 0.002528 0.000257 -0.000007 0.000006 19 O -0.000406 -0.000019 0.219253 -0.044320 -0.031253 0.002536 20 C -0.000876 0.000028 -0.053681 0.005784 -0.053688 0.005783 21 H 0.000142 -0.000002 0.002741 0.000197 0.002739 0.000197 22 H 0.000131 0.000003 0.002393 -0.000563 0.002398 -0.000563 23 O 0.010292 0.000184 -0.031246 0.002536 0.219243 -0.044322 13 14 15 16 17 18 1 C 0.005117 -0.040295 -0.034167 -0.000178 -0.027258 0.003724 2 C -0.000038 0.369552 -0.049390 0.005332 0.342983 -0.044069 3 C 0.369553 -0.000038 0.343045 -0.044080 -0.049420 0.005332 4 C -0.040289 0.005117 -0.027299 0.003724 -0.034136 -0.000178 5 H -0.000133 -0.001191 0.000926 0.000021 0.005230 -0.000204 6 H -0.000147 -0.002430 0.002037 -0.000009 -0.004726 0.000541 7 H -0.001191 -0.000133 0.005233 -0.000204 0.000925 0.000021 8 H -0.002431 -0.000147 -0.004722 0.000542 0.002035 -0.000009 9 C 0.005106 -0.035564 -0.016823 -0.000006 -0.036272 0.002528 10 H -0.000130 -0.004831 0.001160 0.000006 0.001916 0.000257 11 C -0.035567 0.005107 -0.036264 0.002531 -0.016848 -0.000007 12 H -0.004831 -0.000130 0.001911 0.000256 0.001163 0.000006 13 H 0.608537 0.000001 -0.033911 -0.006166 0.006468 -0.000115 14 H 0.000001 0.608527 0.006467 -0.000115 -0.033904 -0.006161 15 C -0.033911 0.006467 4.983954 0.367388 0.652713 -0.047092 16 H -0.006166 -0.000115 0.367388 0.592878 -0.047092 -0.006085 17 C 0.006468 -0.033904 0.652713 -0.047092 4.984022 0.367399 18 H -0.000115 -0.006161 -0.047092 -0.006085 0.367399 0.592845 19 O -0.000068 0.000921 0.000857 0.000003 0.002649 -0.000059 20 C -0.000360 -0.000360 -0.000137 0.000001 -0.000136 0.000001 21 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 22 H 0.000075 0.000075 -0.000114 0.000001 -0.000114 0.000001 23 O 0.000922 -0.000068 0.002647 -0.000059 0.000858 0.000003 19 20 21 22 23 1 C -0.002136 0.000533 0.000144 -0.001001 0.000942 2 C -0.046724 0.000729 -0.000398 0.002596 -0.001105 3 C -0.001101 0.000733 -0.000398 0.002595 -0.046715 4 C 0.000940 0.000531 0.000144 -0.000999 -0.002142 5 H 0.010286 -0.000876 0.000142 0.000132 -0.000406 6 H 0.000184 0.000028 -0.000002 0.000003 -0.000019 7 H -0.000406 -0.000876 0.000142 0.000131 0.010292 8 H -0.000019 0.000028 -0.000002 0.000003 0.000184 9 C 0.219253 -0.053681 0.002741 0.002393 -0.031246 10 H -0.044320 0.005784 0.000197 -0.000563 0.002536 11 C -0.031253 -0.053688 0.002739 0.002398 0.219243 12 H 0.002536 0.005783 0.000197 -0.000563 -0.044322 13 H -0.000068 -0.000360 -0.000002 0.000075 0.000922 14 H 0.000921 -0.000360 -0.000002 0.000075 -0.000068 15 C 0.000857 -0.000137 0.000015 -0.000114 0.002647 16 H 0.000003 0.000001 0.000000 0.000001 -0.000059 17 C 0.002649 -0.000136 0.000015 -0.000114 0.000858 18 H -0.000059 0.000001 0.000000 0.000001 0.000003 19 O 8.286393 0.254744 -0.034346 -0.052599 -0.046055 20 C 0.254744 4.661010 0.371803 0.347645 0.254740 21 H -0.034346 0.371803 0.604539 -0.062502 -0.034345 22 H -0.052599 0.347645 -0.062502 0.684252 -0.052601 23 O -0.046055 0.254740 -0.034345 -0.052601 8.286401 Mulliken charges: 1 1 C -0.278818 2 C -0.145207 3 C -0.145201 4 C -0.278804 5 H 0.148164 6 H 0.140515 7 H 0.148173 8 H 0.140508 9 C 0.127531 10 H 0.143039 11 C 0.127521 12 H 0.143038 13 H 0.129601 14 H 0.129604 15 C -0.118432 16 H 0.131315 17 C -0.118466 18 H 0.131322 19 O -0.519680 20 C 0.206024 21 H 0.149180 22 H 0.128757 23 O -0.519685 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009861 2 C -0.015602 3 C -0.015600 4 C 0.009877 9 C 0.270570 11 C 0.270559 15 C 0.012883 17 C 0.012856 19 O -0.519680 20 C 0.483961 23 O -0.519685 APT charges: 1 1 C -0.874019 2 C -0.561837 3 C -0.561772 4 C -0.874027 5 H 0.370657 6 H 0.535068 7 H 0.370662 8 H 0.535063 9 C -0.321774 10 H 0.500492 11 C -0.321782 12 H 0.500492 13 H 0.501468 14 H 0.501464 15 C -0.579129 16 H 0.624056 17 C -0.579011 18 H 0.624095 19 O -0.389091 20 C -0.534834 21 H 0.634508 22 H 0.288326 23 O -0.389076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031705 2 C -0.060373 3 C -0.060303 4 C 0.031698 9 C 0.178718 11 C 0.178710 15 C 0.044927 17 C 0.045084 19 O -0.389091 20 C 0.388000 23 O -0.389076 Electronic spatial extent (au): = 1324.6647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3631 Y= 0.0000 Z= 0.1186 Tot= 1.3682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5428 YY= -66.7324 ZZ= -63.3262 XY= -0.0002 XZ= 2.0303 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3244 YY= -1.8653 ZZ= 1.5409 XY= -0.0002 XZ= 2.0303 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2975 YYY= 0.0016 ZZZ= -2.6993 XYY= -9.5769 XXY= -0.0028 XXZ= 1.7911 XZZ= 6.5518 YZZ= 0.0007 YYZ= -2.7130 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7776 YYYY= -450.9177 ZZZZ= -383.5205 XXXY= -0.0017 XXXZ= 15.5634 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= -8.5353 ZZZY= -0.0009 XXYY= -233.9723 XXZZ= -209.4069 YYZZ= -136.5673 XXYZ= -0.0036 YYXZ= 4.0938 ZZXY= -0.0020 N-N= 6.751359816751D+02 E-N=-2.515436679780D+03 KE= 4.958037028669D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147627 29.026814 2 O -19.147623 29.026768 3 O -10.277416 15.889686 4 O -10.240723 15.887569 5 O -10.240544 15.896269 6 O -10.193956 15.895146 7 O -10.193926 15.886451 8 O -10.185451 15.874843 9 O -10.184624 15.888810 10 O -10.183853 15.882921 11 O -10.183659 15.889399 12 O -1.066393 2.259678 13 O -0.980035 2.722387 14 O -0.861551 1.371624 15 O -0.749160 1.541740 16 O -0.748120 1.508422 17 O -0.740326 1.544519 18 O -0.638084 1.724057 19 O -0.614195 1.554622 20 O -0.590718 1.503566 21 O -0.586769 1.470912 22 O -0.525124 0.984605 23 O -0.508030 1.065349 24 O -0.495026 1.515965 25 O -0.479256 1.456311 26 O -0.448409 1.108689 27 O -0.430729 1.554915 28 O -0.428842 1.401426 29 O -0.406581 1.371429 30 O -0.403552 1.311163 31 O -0.397138 1.177337 32 O -0.385166 1.203659 33 O -0.372630 1.538848 34 O -0.352640 1.601619 35 O -0.329323 2.133405 36 O -0.321976 1.647417 37 O -0.302655 1.509990 38 O -0.301910 1.546140 39 O -0.260839 1.627155 40 O -0.259821 2.131725 41 O -0.236966 1.768500 42 V 0.011855 1.423245 43 V 0.077403 0.945609 44 V 0.096177 1.104069 45 V 0.109632 1.075267 46 V 0.122966 1.951920 47 V 0.130581 1.238715 48 V 0.138365 1.343221 49 V 0.141279 1.025254 50 V 0.154964 1.156868 51 V 0.171048 1.261642 52 V 0.171110 1.661450 53 V 0.171815 1.353884 54 V 0.198255 2.054181 55 V 0.200770 1.223606 56 V 0.210036 1.422003 57 V 0.212949 1.702881 58 V 0.224746 1.708270 59 V 0.225743 1.204688 60 V 0.241471 1.600160 61 V 0.243975 1.642218 62 V 0.253033 1.649107 63 V 0.279777 1.702693 64 V 0.314218 2.572270 65 V 0.344485 1.867679 66 V 0.395246 2.122851 67 V 0.422562 2.116383 68 V 0.486216 1.664165 69 V 0.499972 1.952412 70 V 0.514793 1.786961 71 V 0.531317 1.877841 72 V 0.548092 2.567855 73 V 0.556617 2.002416 74 V 0.562649 2.261596 75 V 0.592824 2.311733 76 V 0.598845 2.405896 77 V 0.604349 2.359825 78 V 0.622754 2.207127 79 V 0.639542 2.525623 80 V 0.640693 2.277239 81 V 0.661562 2.342195 82 V 0.676343 2.524268 83 V 0.678813 2.648982 84 V 0.710295 2.396090 85 V 0.712875 2.251982 86 V 0.768179 2.261268 87 V 0.791190 2.058307 88 V 0.805289 2.667731 89 V 0.809813 2.234736 90 V 0.829264 2.505320 91 V 0.830111 2.669979 92 V 0.839628 2.728830 93 V 0.844209 2.729133 94 V 0.852924 2.491722 95 V 0.859811 2.571873 96 V 0.865734 2.696872 97 V 0.879988 2.626006 98 V 0.898064 2.562430 99 V 0.913471 2.659933 100 V 0.913654 2.391602 101 V 0.933570 2.693519 102 V 0.937613 2.786285 103 V 0.942149 2.781170 104 V 0.961615 2.412116 105 V 1.031189 2.555754 106 V 1.036600 2.761316 107 V 1.074028 2.327863 108 V 1.103318 2.818390 109 V 1.113358 3.133964 110 V 1.161706 2.395415 111 V 1.173718 2.571748 112 V 1.204093 2.572521 113 V 1.222014 2.318202 114 V 1.259600 2.509876 115 V 1.305524 2.580223 116 V 1.331863 2.540174 117 V 1.377202 2.968040 118 V 1.393677 2.869619 119 V 1.490009 2.675582 120 V 1.494240 2.633100 121 V 1.537477 2.718299 122 V 1.581925 2.733812 123 V 1.589714 2.702944 124 V 1.636009 2.843534 125 V 1.640525 2.938025 126 V 1.677482 2.901115 127 V 1.698076 2.990658 128 V 1.718203 3.021718 129 V 1.731241 2.966247 130 V 1.761511 3.076978 131 V 1.776050 3.023168 132 V 1.792738 3.070018 133 V 1.823315 3.323658 134 V 1.826908 3.009075 135 V 1.865780 3.321519 136 V 1.897125 3.230525 137 V 1.923873 3.305541 138 V 1.932183 3.385020 139 V 1.966440 3.813602 140 V 1.990871 3.477959 141 V 2.009058 3.688881 142 V 2.025388 3.448657 143 V 2.048515 3.456478 144 V 2.050616 3.711114 145 V 2.072624 3.503017 146 V 2.101600 3.515422 147 V 2.118528 3.565913 148 V 2.124802 3.541667 149 V 2.188210 3.443936 150 V 2.198811 3.723311 151 V 2.202665 3.985773 152 V 2.236034 3.747199 153 V 2.251543 3.643362 154 V 2.306377 3.762293 155 V 2.350974 3.728519 156 V 2.371645 3.810883 157 V 2.384999 3.778474 158 V 2.406230 3.737890 159 V 2.428240 3.970087 160 V 2.437813 3.882917 161 V 2.447193 3.882284 162 V 2.473015 3.927436 163 V 2.534557 3.958960 164 V 2.574858 4.025840 165 V 2.608688 4.255638 166 V 2.661694 4.187914 167 V 2.666887 4.142309 168 V 2.697143 4.224114 169 V 2.697349 4.170095 170 V 2.731079 4.242074 171 V 2.774360 4.458650 172 V 2.786494 4.314578 173 V 2.823453 4.367664 174 V 2.871939 4.586291 175 V 2.895176 4.661723 176 V 2.913302 4.624232 177 V 2.998348 4.599579 178 V 3.151938 5.081246 179 V 3.997351 10.765584 180 V 4.171006 10.159058 181 V 4.184560 10.552272 182 V 4.264422 10.282888 183 V 4.281459 10.292163 184 V 4.416789 10.680785 185 V 4.428324 10.553464 186 V 4.557170 10.557308 187 V 4.564995 10.641533 188 V 4.709439 11.103128 189 V 5.028457 12.111749 Total kinetic energy from orbitals= 4.958037028669D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.335 -0.003 145.409 9.792 0.006 115.187 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003379089 -0.007536096 0.007588822 2 6 0.002734172 -0.001825611 -0.004851254 3 6 0.002658411 0.001839335 -0.004827054 4 6 -0.003376483 0.007538876 0.007588106 5 1 0.005280520 0.001211530 -0.002943567 6 1 -0.003992230 0.000770809 -0.004261218 7 1 0.005280435 -0.001213372 -0.002943784 8 1 -0.003990539 -0.000772180 -0.004260439 9 6 -0.012794525 -0.007475009 0.002807722 10 1 0.006814082 0.006258765 0.006244283 11 6 -0.012785387 0.007480095 0.002797594 12 1 0.006816632 -0.006256898 0.006244657 13 1 -0.000223867 -0.008644044 -0.001001133 14 1 -0.000221071 0.008646614 -0.001009079 15 6 -0.004498279 -0.001281920 0.002557795 16 1 0.006964899 -0.000410653 -0.003552863 17 6 -0.004617880 0.001297050 0.002548270 18 1 0.006997749 0.000376109 -0.003534129 19 8 -0.003175847 0.013082641 0.004439544 20 6 0.018842504 -0.000004033 -0.023601480 21 1 0.001359689 0.000000276 0.009531396 22 1 -0.007521149 0.000000771 -0.000002178 23 8 -0.003172748 -0.013083056 0.004439991 ------------------------------------------------------------------- Cartesian Forces: Max 0.023601480 RMS 0.006554869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013086121 RMS 0.003039444 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00340 0.00349 0.00372 0.01059 0.01360 Eigenvalues --- 0.01993 0.02275 0.02419 0.02609 0.03420 Eigenvalues --- 0.03531 0.03998 0.04071 0.04328 0.04419 Eigenvalues --- 0.04504 0.04836 0.05656 0.06206 0.06697 Eigenvalues --- 0.06974 0.06987 0.08000 0.08030 0.08258 Eigenvalues --- 0.08833 0.08845 0.09617 0.10039 0.10161 Eigenvalues --- 0.10351 0.10878 0.11141 0.11299 0.12333 Eigenvalues --- 0.16947 0.17584 0.19519 0.19644 0.22012 Eigenvalues --- 0.22614 0.24158 0.24779 0.25203 0.25425 Eigenvalues --- 0.26608 0.27778 0.28765 0.29797 0.31294 Eigenvalues --- 0.31430 0.31452 0.31579 0.31674 0.31829 Eigenvalues --- 0.32323 0.32359 0.32633 0.34089 0.37187 Eigenvalues --- 0.37807 0.37890 0.52367 RFO step: Lambda=-8.74429291D-03 EMin= 3.39816462D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02122066 RMS(Int)= 0.00063437 Iteration 2 RMS(Cart)= 0.00055109 RMS(Int)= 0.00029276 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93043 -0.00017 0.00000 0.00598 0.00591 2.93634 R2 2.91808 0.00362 0.00000 0.01886 0.01864 2.93672 R3 2.08775 -0.00607 0.00000 -0.01895 -0.01895 2.06879 R4 2.08550 -0.00562 0.00000 -0.01708 -0.01708 2.06843 R5 2.93618 -0.00191 0.00000 -0.00498 -0.00489 2.93129 R6 2.09219 -0.00864 0.00000 -0.02521 -0.02521 2.06698 R7 2.86820 0.00116 0.00000 -0.00589 -0.00592 2.86228 R8 2.93043 -0.00017 0.00000 0.00597 0.00590 2.93633 R9 2.93623 -0.00191 0.00000 -0.00503 -0.00493 2.93130 R10 2.09218 -0.00864 0.00000 -0.02520 -0.02520 2.06698 R11 2.86792 0.00123 0.00000 -0.00561 -0.00564 2.86227 R12 2.08775 -0.00608 0.00000 -0.01895 -0.01895 2.06879 R13 2.08550 -0.00562 0.00000 -0.01707 -0.01707 2.06843 R14 2.09154 -0.00849 0.00000 -0.02405 -0.02405 2.06749 R15 2.94326 -0.00462 0.00000 -0.00717 -0.00722 2.93604 R16 2.72841 -0.00483 0.00000 -0.02835 -0.02844 2.69998 R17 2.09154 -0.00849 0.00000 -0.02405 -0.02405 2.06749 R18 2.72841 -0.00483 0.00000 -0.02834 -0.02843 2.69998 R19 2.03746 0.00606 0.00000 0.01569 0.01569 2.05315 R20 2.53608 -0.00451 0.00000 -0.00549 -0.00557 2.53051 R21 2.03735 0.00610 0.00000 0.01579 0.01579 2.05314 R22 2.71853 -0.01309 0.00000 -0.05174 -0.05146 2.66707 R23 2.07759 -0.00398 0.00000 -0.00492 -0.00492 2.07267 R24 2.07698 -0.00121 0.00000 0.00558 0.00558 2.08256 R25 2.71853 -0.01308 0.00000 -0.05173 -0.05145 2.66707 A1 1.91980 -0.00144 0.00000 -0.00836 -0.00837 1.91142 A2 1.90693 0.00013 0.00000 -0.00323 -0.00319 1.90374 A3 1.91162 -0.00082 0.00000 -0.00852 -0.00851 1.90311 A4 1.93618 0.00125 0.00000 0.00788 0.00777 1.94394 A5 1.92926 0.00113 0.00000 0.00625 0.00624 1.93550 A6 1.85901 -0.00023 0.00000 0.00617 0.00609 1.86511 A7 1.90740 -0.00101 0.00000 -0.00863 -0.00862 1.89879 A8 1.93129 -0.00011 0.00000 0.00299 0.00286 1.93415 A9 1.87391 0.00149 0.00000 0.01117 0.01124 1.88514 A10 1.92791 -0.00021 0.00000 -0.00781 -0.00782 1.92009 A11 1.84543 0.00091 0.00000 0.01094 0.01094 1.85637 A12 1.97468 -0.00102 0.00000 -0.00817 -0.00816 1.96652 A13 1.90733 -0.00100 0.00000 -0.00858 -0.00857 1.89875 A14 1.93132 -0.00011 0.00000 0.00298 0.00285 1.93417 A15 1.87399 0.00148 0.00000 0.01111 0.01118 1.88517 A16 1.92788 -0.00021 0.00000 -0.00779 -0.00781 1.92007 A17 1.84546 0.00091 0.00000 0.01093 0.01092 1.85638 A18 1.97466 -0.00101 0.00000 -0.00816 -0.00814 1.96651 A19 1.91977 -0.00144 0.00000 -0.00835 -0.00837 1.91140 A20 1.93618 0.00126 0.00000 0.00787 0.00776 1.94394 A21 1.92926 0.00113 0.00000 0.00625 0.00625 1.93551 A22 1.90693 0.00013 0.00000 -0.00324 -0.00320 1.90373 A23 1.91163 -0.00082 0.00000 -0.00852 -0.00850 1.90313 A24 1.85902 -0.00023 0.00000 0.00617 0.00610 1.86511 A25 1.95099 -0.00290 0.00000 -0.03505 -0.03636 1.91462 A26 1.91452 0.00027 0.00000 -0.00228 -0.00238 1.91214 A27 1.95085 0.00336 0.00000 0.03181 0.03183 1.98269 A28 1.99175 -0.00099 0.00000 -0.02942 -0.03034 1.96140 A29 1.81453 0.00220 0.00000 0.04682 0.04738 1.86192 A30 1.83638 -0.00156 0.00000 -0.00567 -0.00586 1.83052 A31 1.91450 0.00027 0.00000 -0.00226 -0.00235 1.91215 A32 1.95099 -0.00290 0.00000 -0.03504 -0.03635 1.91464 A33 1.95086 0.00336 0.00000 0.03178 0.03180 1.98266 A34 1.99172 -0.00099 0.00000 -0.02940 -0.03032 1.96140 A35 1.83641 -0.00156 0.00000 -0.00569 -0.00588 1.83052 A36 1.81453 0.00220 0.00000 0.04682 0.04739 1.86192 A37 2.07982 0.00514 0.00000 0.04087 0.04091 2.12074 A38 1.99989 -0.00019 0.00000 -0.00252 -0.00261 1.99729 A39 2.20335 -0.00494 0.00000 -0.03831 -0.03827 2.16508 A40 1.99974 -0.00016 0.00000 -0.00239 -0.00247 1.99727 A41 2.08002 0.00511 0.00000 0.04070 0.04074 2.12076 A42 2.20332 -0.00494 0.00000 -0.03828 -0.03825 2.16507 A43 1.91066 -0.00020 0.00000 -0.00438 -0.00406 1.90660 A44 1.87352 0.00158 0.00000 0.02856 0.02759 1.90111 A45 1.91196 0.00109 0.00000 0.01647 0.01606 1.92802 A46 1.87059 0.00351 0.00000 0.01941 0.01911 1.88970 A47 2.01658 -0.00804 0.00000 -0.10139 -0.10125 1.91533 A48 1.87353 0.00158 0.00000 0.02856 0.02759 1.90112 A49 1.91195 0.00109 0.00000 0.01647 0.01606 1.92801 A50 1.91066 -0.00020 0.00000 -0.00438 -0.00405 1.90661 D1 -1.03879 -0.00120 0.00000 -0.01340 -0.01329 -1.05208 D2 3.11770 -0.00019 0.00000 0.00012 0.00027 3.11797 D3 0.95499 0.00015 0.00000 0.00096 0.00108 0.95607 D4 1.09050 -0.00048 0.00000 -0.01106 -0.01104 1.07946 D5 -1.03620 0.00053 0.00000 0.00247 0.00252 -1.03367 D6 3.08428 0.00087 0.00000 0.00330 0.00333 3.08761 D7 3.12067 -0.00115 0.00000 -0.01030 -0.01030 3.11037 D8 0.99397 -0.00015 0.00000 0.00323 0.00326 0.99723 D9 -1.16874 0.00020 0.00000 0.00406 0.00407 -1.16467 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 2.11179 0.00002 0.00000 -0.00444 -0.00452 2.10727 D12 -2.11320 0.00123 0.00000 0.01209 0.01208 -2.10113 D13 -2.11185 -0.00002 0.00000 0.00447 0.00455 -2.10730 D14 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D15 2.05815 0.00121 0.00000 0.01654 0.01661 2.07476 D16 2.11316 -0.00123 0.00000 -0.01206 -0.01205 2.10111 D17 -2.05822 -0.00121 0.00000 -0.01652 -0.01659 -2.07480 D18 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D19 -3.02030 -0.00107 0.00000 -0.05008 -0.04959 -3.06989 D20 1.03549 0.00223 0.00000 0.01710 0.01699 1.05248 D21 -0.99446 0.00199 0.00000 0.00651 0.00645 -0.98801 D22 -0.89157 -0.00201 0.00000 -0.05707 -0.05658 -0.94815 D23 -3.11896 0.00129 0.00000 0.01010 0.01000 -3.10896 D24 1.13427 0.00105 0.00000 -0.00049 -0.00055 1.13373 D25 1.25076 -0.00279 0.00000 -0.06464 -0.06419 1.18657 D26 -0.97664 0.00051 0.00000 0.00254 0.00239 -0.97425 D27 -3.00659 0.00026 0.00000 -0.00805 -0.00815 -3.01474 D28 -1.00391 -0.00086 0.00000 -0.00403 -0.00408 -1.00799 D29 2.12286 -0.00019 0.00000 -0.00207 -0.00214 2.12071 D30 1.03103 -0.00087 0.00000 -0.00331 -0.00314 1.02789 D31 -2.12539 -0.00020 0.00000 -0.00135 -0.00120 -2.12659 D32 -3.13991 -0.00112 0.00000 -0.01043 -0.01033 3.13295 D33 -0.01314 -0.00044 0.00000 -0.00847 -0.00839 -0.02153 D34 1.03886 0.00119 0.00000 0.01336 0.01324 1.05210 D35 -1.09042 0.00047 0.00000 0.01102 0.01100 -1.07942 D36 -3.12060 0.00115 0.00000 0.01026 0.01026 -3.11034 D37 -3.11770 0.00019 0.00000 -0.00012 -0.00028 -3.11798 D38 1.03621 -0.00053 0.00000 -0.00246 -0.00252 1.03369 D39 -0.99397 0.00015 0.00000 -0.00322 -0.00325 -0.99723 D40 -0.95495 -0.00015 0.00000 -0.00098 -0.00110 -0.95606 D41 -3.08423 -0.00087 0.00000 -0.00332 -0.00334 -3.08757 D42 1.16877 -0.00019 0.00000 -0.00408 -0.00408 1.16469 D43 -1.03572 -0.00223 0.00000 -0.01699 -0.01689 -1.05261 D44 3.02010 0.00107 0.00000 0.05014 0.04965 3.06975 D45 0.99426 -0.00199 0.00000 -0.00644 -0.00638 0.98788 D46 3.11877 -0.00129 0.00000 -0.01003 -0.00992 3.10885 D47 0.89141 0.00201 0.00000 0.05710 0.05661 0.94802 D48 -1.13444 -0.00105 0.00000 0.00052 0.00058 -1.13385 D49 0.97648 -0.00051 0.00000 -0.00249 -0.00234 0.97414 D50 -1.25088 0.00279 0.00000 0.06464 0.06420 -1.18669 D51 3.00646 -0.00027 0.00000 0.00806 0.00817 3.01463 D52 -2.12219 0.00018 0.00000 0.00169 0.00175 -2.12045 D53 1.00376 0.00087 0.00000 0.00415 0.00419 1.00795 D54 2.12609 0.00019 0.00000 0.00094 0.00079 2.12688 D55 -1.03114 0.00087 0.00000 0.00340 0.00323 -1.02791 D56 0.01388 0.00044 0.00000 0.00804 0.00796 0.02184 D57 3.13983 0.00112 0.00000 0.01050 0.01040 -3.13295 D58 0.00014 0.00000 0.00000 -0.00007 -0.00007 0.00007 D59 2.20458 -0.00444 0.00000 -0.07162 -0.07137 2.13321 D60 -2.10087 -0.00322 0.00000 -0.03326 -0.03316 -2.13402 D61 -2.20432 0.00443 0.00000 0.07153 0.07127 -2.13304 D62 0.00012 0.00000 0.00000 -0.00002 -0.00003 0.00010 D63 1.97786 0.00121 0.00000 0.03834 0.03819 2.01604 D64 2.10113 0.00322 0.00000 0.03317 0.03306 2.13419 D65 -1.97762 -0.00121 0.00000 -0.03838 -0.03823 -2.01585 D66 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00009 D67 1.88050 0.00144 0.00000 0.01128 0.01117 1.89166 D68 -2.29540 0.00108 0.00000 0.01471 0.01559 -2.27981 D69 -0.19636 0.00028 0.00000 0.00052 0.00045 -0.19590 D70 -1.88070 -0.00143 0.00000 -0.01123 -0.01112 -1.89182 D71 0.19616 -0.00028 0.00000 -0.00049 -0.00041 0.19575 D72 2.29518 -0.00108 0.00000 -0.01466 -0.01554 2.27965 D73 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00004 D74 -3.12543 -0.00084 0.00000 -0.00302 -0.00286 -3.12830 D75 3.12477 0.00085 0.00000 0.00345 0.00328 3.12805 D76 -0.00077 0.00001 0.00000 0.00050 0.00049 -0.00028 D77 2.33066 0.00479 0.00000 0.06047 0.06110 2.39176 D78 -1.75040 -0.00344 0.00000 -0.03579 -0.03609 -1.78650 D79 0.32260 0.00047 0.00000 0.00406 0.00419 0.32679 D80 -0.32252 -0.00047 0.00000 -0.00407 -0.00421 -0.32673 D81 -2.33057 -0.00479 0.00000 -0.06049 -0.06112 -2.39169 D82 1.75049 0.00344 0.00000 0.03577 0.03608 1.78657 Item Value Threshold Converged? Maximum Force 0.013086 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.104992 0.001800 NO RMS Displacement 0.021366 0.001200 NO Predicted change in Energy=-4.775411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692675 -0.776812 1.434099 2 6 0 0.792492 -1.296125 -0.026991 3 6 0 0.792611 1.296097 -0.027360 4 6 0 0.692743 0.777236 1.433881 5 1 0 -0.217020 -1.175800 1.894274 6 1 0 1.537467 -1.167172 2.010307 7 1 0 -0.216930 1.176429 1.893920 8 1 0 1.537558 1.167691 2.009991 9 6 0 -0.431140 -0.776923 -0.826545 10 1 0 -0.414535 -1.193599 -1.838025 11 6 0 -0.431103 0.776763 -0.826712 12 1 0 -0.414577 1.193216 -1.838287 13 1 0 0.818450 2.389339 -0.050808 14 1 0 0.818236 -2.389377 -0.050086 15 6 0 2.015572 0.669380 -0.664351 16 1 0 2.819535 1.277625 -1.069465 17 6 0 2.015530 -0.669709 -0.664141 18 1 0 2.819339 -1.278126 -1.069290 19 8 0 -1.687020 -1.143762 -0.252466 20 6 0 -2.293254 0.000070 0.309711 21 1 0 -3.359567 0.000100 0.052867 22 1 0 -2.174284 0.000134 1.405316 23 8 0 -1.686913 1.143787 -0.252593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553845 0.000000 3 C 2.538267 2.592222 0.000000 4 C 1.554048 2.538292 1.553840 0.000000 5 H 1.094759 2.173673 3.289728 2.203175 0.000000 6 H 1.094564 2.173062 3.282468 2.196941 1.758341 7 H 2.203172 3.289735 2.173663 1.094758 2.352229 8 H 2.196946 3.282500 2.173070 1.094564 2.929827 9 C 2.524573 1.551171 2.536469 2.964465 2.758225 10 H 3.479428 2.178823 3.306705 3.976886 3.737564 11 C 2.964412 2.536456 1.551177 2.524543 3.355906 12 H 3.976873 3.306755 2.178840 3.479408 4.425300 13 H 3.499325 3.685633 1.093799 2.195218 4.191152 14 H 2.195207 1.093798 3.685633 3.499335 2.514967 15 C 2.871414 2.401117 1.514650 2.482759 3.864676 16 H 3.874542 3.438000 2.279199 3.322707 4.901399 17 C 2.482746 1.514655 2.401127 2.871430 3.433059 18 H 3.322796 2.279215 3.438004 3.874634 4.244132 19 O 2.939745 2.494400 3.485994 3.492459 2.602003 20 C 3.283834 3.363825 3.363906 3.283888 2.864308 21 H 4.351098 4.350422 4.350474 4.351133 3.827417 22 H 2.970510 3.540276 3.540417 2.970614 2.335120 23 O 3.492287 3.485903 2.494387 2.939612 3.485701 6 7 8 9 10 6 H 0.000000 7 H 2.929833 0.000000 8 H 2.334863 1.758346 0.000000 9 C 3.474973 3.355950 3.962730 0.000000 10 H 4.315167 4.425324 4.918697 1.094069 0.000000 11 C 3.962680 2.758159 3.474959 1.553687 2.214804 12 H 4.918697 3.737474 4.315174 2.214801 2.386815 13 H 4.173003 2.514981 2.501286 3.491198 4.189492 14 H 2.501259 4.191145 4.173017 2.182621 2.479180 15 C 3.279528 3.433062 2.762049 2.846840 3.279271 16 H 4.135907 4.244057 3.337454 3.853189 4.142082 17 C 2.762007 3.864683 3.279553 2.454396 2.749123 18 H 3.337577 4.901468 4.136055 3.297839 3.325062 19 O 3.939290 3.485889 4.567212 1.428766 2.033642 20 C 4.350736 2.864377 4.350794 2.315657 3.093089 21 H 5.401392 3.827452 5.401429 3.154808 3.697783 22 H 3.937730 2.335303 3.937842 2.936592 3.878269 23 O 4.567042 2.601813 3.939172 2.365484 3.097727 11 12 13 14 15 11 C 0.000000 12 H 1.094070 0.000000 13 H 2.182616 2.479143 0.000000 14 H 3.491195 4.189565 4.778716 0.000000 15 C 2.454407 2.749210 2.183528 3.341695 0.000000 16 H 3.297945 3.325311 2.505577 4.300143 1.086479 17 C 2.846880 3.279409 3.341699 2.183537 1.339088 18 H 3.853153 4.142113 4.300135 2.505607 2.145413 19 O 2.365481 3.097645 4.335995 2.805142 4.143226 20 C 2.315667 3.093043 3.939706 3.939579 4.467970 21 H 3.154800 3.697695 4.814046 4.813962 5.463923 22 H 2.936628 3.878269 4.096957 4.096722 4.720838 23 O 1.428768 2.033644 2.805167 4.335900 3.755397 16 17 18 19 20 16 H 0.000000 17 C 2.145418 0.000000 18 H 2.555751 1.086475 0.000000 19 O 5.180699 3.755406 4.581760 0.000000 20 C 5.447466 4.467953 5.447388 1.411352 0.000000 21 H 6.408822 5.463919 6.408742 2.049161 1.096810 22 H 5.717933 4.720792 5.717858 2.072237 1.102045 23 O 4.581841 4.143214 5.180634 2.287549 1.411355 21 22 23 21 H 0.000000 22 H 1.798336 0.000000 23 O 2.049170 2.072230 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 -0.696647 0.776828 1.432354 2 6 0 -0.796917 1.296123 -0.028711 3 6 0 -0.797009 -1.296100 -0.029049 4 6 0 -0.696699 -0.777219 1.432156 5 1 0 0.213184 1.175832 1.892246 6 1 0 -1.541267 1.167187 2.008816 7 1 0 0.213119 -1.176397 1.891920 8 1 0 -1.541334 -1.167676 2.008528 9 6 0 0.426475 0.776924 -0.828634 10 1 0 0.409556 1.193588 -1.840113 11 6 0 0.426455 -0.776762 -0.828782 12 1 0 0.409623 -1.193227 -1.840346 13 1 0 -0.822844 -2.389342 -0.052475 14 1 0 -0.822680 2.389374 -0.051812 15 6 0 -2.020172 -0.669403 -0.665673 16 1 0 -2.824253 -1.277661 -1.070534 17 6 0 -2.020144 0.669686 -0.665479 18 1 0 -2.824083 1.278090 -1.070389 19 8 0 1.682527 1.143783 -0.254944 20 6 0 2.288945 -0.000036 0.307062 21 1 0 3.355179 -0.000058 0.049890 22 1 0 2.170311 -0.000087 1.402702 23 8 0 1.682444 -1.143766 -0.255043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129710 1.1827859 1.0835093 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 677.1329679475 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= 7.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\Product exo\b3lyp exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000215 -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) = -500.584833147 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000011910 -0.000225047 0.000355364 2 6 0.000515108 0.000661159 -0.000342064 3 6 0.000509484 -0.000661109 -0.000343452 4 6 -0.000011611 0.000223386 0.000354450 5 1 -0.000060502 -0.000061221 -0.000120048 6 1 0.000085932 -0.000059677 -0.000155093 7 1 -0.000060287 0.000061330 -0.000119918 8 1 0.000086320 0.000059244 -0.000155417 9 6 -0.001069428 -0.001099668 0.000751976 10 1 0.000901853 0.000654344 -0.000360571 11 6 -0.001069246 0.001100737 0.000749482 12 1 0.000903276 -0.000654493 -0.000360472 13 1 -0.000180007 0.000111256 0.000053034 14 1 -0.000180505 -0.000111346 0.000051059 15 6 -0.000233753 0.000593200 -0.000034652 16 1 0.000397404 -0.000108797 -0.000152140 17 6 -0.000248592 -0.000589826 -0.000052283 18 1 0.000404581 0.000106185 -0.000141184 19 8 0.000049025 -0.000725011 -0.000160284 20 6 -0.000093497 0.000000385 -0.000693278 21 1 -0.000248864 0.000000119 0.000725914 22 1 -0.000433192 0.000000006 0.000311106 23 8 0.000048410 0.000724846 -0.000161530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100737 RMS 0.000457699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693790 RMS 0.000195343 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= -4.66D-03 DEPred=-4.78D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1117D-01 Trust test= 9.76D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00349 0.00372 0.01058 0.01359 Eigenvalues --- 0.01993 0.02274 0.02419 0.02617 0.03418 Eigenvalues --- 0.03530 0.03998 0.04071 0.04328 0.04426 Eigenvalues --- 0.04504 0.04835 0.05664 0.06203 0.06692 Eigenvalues --- 0.06973 0.06988 0.08000 0.08140 0.08266 Eigenvalues --- 0.08831 0.08863 0.09617 0.10038 0.10158 Eigenvalues --- 0.10349 0.10874 0.11071 0.11298 0.12329 Eigenvalues --- 0.16939 0.17588 0.19517 0.19643 0.22011 Eigenvalues --- 0.22617 0.24155 0.24775 0.25200 0.25428 Eigenvalues --- 0.26600 0.28053 0.28760 0.29768 0.31292 Eigenvalues --- 0.31430 0.31452 0.31626 0.31673 0.31830 Eigenvalues --- 0.32323 0.32350 0.32698 0.34165 0.37530 Eigenvalues --- 0.37723 0.37890 0.52384 RFO step: Lambda=-7.01155962D-05 EMin= 3.39792579D-03 Quartic linear search produced a step of 0.05396. Iteration 1 RMS(Cart)= 0.00368715 RMS(Int)= 0.00003375 Iteration 2 RMS(Cart)= 0.00002392 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93634 0.00009 0.00032 0.00018 0.00049 2.93683 R2 2.93672 0.00040 0.00101 -0.00026 0.00072 2.93745 R3 2.06879 0.00002 -0.00102 0.00120 0.00018 2.06897 R4 2.06843 0.00001 -0.00092 0.00088 -0.00004 2.06839 R5 2.93129 0.00012 -0.00026 0.00038 0.00012 2.93141 R6 2.06698 0.00011 -0.00136 0.00192 0.00056 2.06754 R7 2.86228 0.00005 -0.00032 -0.00004 -0.00036 2.86192 R8 2.93633 0.00009 0.00032 0.00019 0.00050 2.93683 R9 2.93130 0.00012 -0.00027 0.00037 0.00011 2.93141 R10 2.06698 0.00011 -0.00136 0.00192 0.00056 2.06754 R11 2.86227 0.00005 -0.00030 -0.00005 -0.00035 2.86192 R12 2.06879 0.00002 -0.00102 0.00120 0.00018 2.06897 R13 2.06843 0.00001 -0.00092 0.00088 -0.00004 2.06839 R14 2.06749 0.00010 -0.00130 0.00186 0.00056 2.06805 R15 2.93604 0.00039 -0.00039 0.00246 0.00208 2.93812 R16 2.69998 0.00034 -0.00153 -0.00033 -0.00187 2.69811 R17 2.06749 0.00010 -0.00130 0.00186 0.00056 2.06805 R18 2.69998 0.00034 -0.00153 -0.00033 -0.00187 2.69811 R19 2.05315 0.00029 0.00085 -0.00007 0.00077 2.05392 R20 2.53051 0.00010 -0.00030 0.00113 0.00082 2.53133 R21 2.05314 0.00029 0.00085 -0.00007 0.00078 2.05392 R22 2.66707 0.00069 -0.00278 0.00567 0.00291 2.66998 R23 2.07267 0.00007 -0.00027 0.00022 -0.00004 2.07263 R24 2.08256 0.00026 0.00030 0.00049 0.00079 2.08335 R25 2.66707 0.00069 -0.00278 0.00566 0.00290 2.66998 A1 1.91142 -0.00007 -0.00045 -0.00007 -0.00052 1.91090 A2 1.90374 -0.00005 -0.00017 -0.00104 -0.00121 1.90253 A3 1.90311 -0.00008 -0.00046 -0.00049 -0.00095 1.90216 A4 1.94394 0.00010 0.00042 0.00018 0.00059 1.94453 A5 1.93550 0.00006 0.00034 0.00042 0.00076 1.93626 A6 1.86511 0.00004 0.00033 0.00098 0.00130 1.86641 A7 1.89879 0.00001 -0.00046 0.00150 0.00105 1.89983 A8 1.93415 0.00002 0.00015 -0.00154 -0.00140 1.93275 A9 1.88514 0.00005 0.00061 0.00034 0.00095 1.88609 A10 1.92009 -0.00011 -0.00042 -0.00107 -0.00149 1.91860 A11 1.85637 0.00011 0.00059 -0.00080 -0.00021 1.85616 A12 1.96652 -0.00007 -0.00044 0.00165 0.00121 1.96773 A13 1.89875 0.00001 -0.00046 0.00154 0.00108 1.89983 A14 1.93417 0.00002 0.00015 -0.00156 -0.00141 1.93276 A15 1.88517 0.00005 0.00060 0.00032 0.00092 1.88609 A16 1.92007 -0.00011 -0.00042 -0.00106 -0.00148 1.91859 A17 1.85638 0.00011 0.00059 -0.00081 -0.00022 1.85616 A18 1.96651 -0.00007 -0.00044 0.00166 0.00122 1.96773 A19 1.91140 -0.00007 -0.00045 -0.00005 -0.00050 1.91090 A20 1.94394 0.00009 0.00042 0.00018 0.00059 1.94453 A21 1.93551 0.00006 0.00034 0.00042 0.00075 1.93626 A22 1.90373 -0.00005 -0.00017 -0.00103 -0.00120 1.90253 A23 1.90313 -0.00008 -0.00046 -0.00051 -0.00097 1.90216 A24 1.86511 0.00004 0.00033 0.00097 0.00129 1.86641 A25 1.91462 -0.00020 -0.00196 -0.00274 -0.00482 1.90980 A26 1.91214 -0.00007 -0.00013 -0.00057 -0.00071 1.91143 A27 1.98269 0.00021 0.00172 0.00372 0.00543 1.98812 A28 1.96140 -0.00026 -0.00164 -0.00685 -0.00856 1.95284 A29 1.86192 0.00026 0.00256 0.00544 0.00805 1.86996 A30 1.83052 0.00009 -0.00032 0.00113 0.00080 1.83132 A31 1.91215 -0.00007 -0.00013 -0.00058 -0.00072 1.91143 A32 1.91464 -0.00020 -0.00196 -0.00275 -0.00484 1.90980 A33 1.98266 0.00021 0.00172 0.00374 0.00546 1.98812 A34 1.96140 -0.00026 -0.00164 -0.00684 -0.00856 1.95284 A35 1.83052 0.00009 -0.00032 0.00114 0.00080 1.83133 A36 1.86192 0.00026 0.00256 0.00544 0.00805 1.86996 A37 2.12074 0.00034 0.00221 0.00101 0.00322 2.12396 A38 1.99729 -0.00001 -0.00014 -0.00030 -0.00045 1.99684 A39 2.16508 -0.00033 -0.00207 -0.00072 -0.00279 2.16229 A40 1.99727 -0.00001 -0.00013 -0.00029 -0.00043 1.99684 A41 2.12076 0.00034 0.00220 0.00099 0.00319 2.12396 A42 2.16507 -0.00033 -0.00206 -0.00072 -0.00278 2.16229 A43 1.90660 -0.00005 -0.00022 -0.00239 -0.00260 1.90399 A44 1.90111 0.00026 0.00149 0.00071 0.00214 1.90325 A45 1.92802 0.00009 0.00087 -0.00040 0.00045 1.92847 A46 1.88970 -0.00007 0.00103 -0.00062 0.00038 1.89008 A47 1.91533 -0.00061 -0.00546 0.00002 -0.00544 1.90989 A48 1.90112 0.00026 0.00149 0.00070 0.00213 1.90326 A49 1.92801 0.00009 0.00087 -0.00038 0.00047 1.92847 A50 1.90661 -0.00005 -0.00022 -0.00240 -0.00261 1.90400 D1 -1.05208 -0.00012 -0.00072 0.00017 -0.00054 -1.05262 D2 3.11797 -0.00001 0.00001 0.00148 0.00150 3.11947 D3 0.95607 0.00003 0.00006 0.00018 0.00025 0.95632 D4 1.07946 -0.00008 -0.00060 -0.00032 -0.00091 1.07855 D5 -1.03367 0.00003 0.00014 0.00099 0.00113 -1.03254 D6 3.08761 0.00007 0.00018 -0.00030 -0.00012 3.08749 D7 3.11037 -0.00010 -0.00056 0.00000 -0.00056 3.10981 D8 0.99723 0.00001 0.00018 0.00131 0.00149 0.99872 D9 -1.16467 0.00005 0.00022 0.00001 0.00023 -1.16444 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.10727 -0.00004 -0.00024 -0.00120 -0.00145 2.10582 D12 -2.10113 0.00011 0.00065 0.00041 0.00106 -2.10007 D13 -2.10730 0.00005 0.00025 0.00124 0.00149 -2.10581 D14 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D15 2.07476 0.00015 0.00090 0.00164 0.00254 2.07730 D16 2.10111 -0.00011 -0.00065 -0.00038 -0.00103 2.10008 D17 -2.07480 -0.00015 -0.00090 -0.00159 -0.00249 -2.07729 D18 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D19 -3.06989 -0.00038 -0.00268 -0.01125 -0.01388 -3.08377 D20 1.05248 0.00012 0.00092 -0.00045 0.00046 1.05294 D21 -0.98801 -0.00006 0.00035 -0.00380 -0.00345 -0.99146 D22 -0.94815 -0.00042 -0.00305 -0.01285 -0.01587 -0.96401 D23 -3.10896 0.00009 0.00054 -0.00205 -0.00152 -3.11049 D24 1.13373 -0.00010 -0.00003 -0.00540 -0.00544 1.12829 D25 1.18657 -0.00050 -0.00346 -0.01196 -0.01539 1.17118 D26 -0.97425 0.00001 0.00013 -0.00117 -0.00105 -0.97530 D27 -3.01474 -0.00018 -0.00044 -0.00451 -0.00496 -3.01970 D28 -1.00799 -0.00006 -0.00022 -0.00002 -0.00024 -1.00823 D29 2.12071 -0.00006 -0.00012 -0.00198 -0.00211 2.11861 D30 1.02789 0.00002 -0.00017 0.00149 0.00133 1.02922 D31 -2.12659 0.00003 -0.00006 -0.00048 -0.00054 -2.12713 D32 3.13295 -0.00008 -0.00056 0.00062 0.00007 3.13301 D33 -0.02153 -0.00008 -0.00045 -0.00135 -0.00180 -0.02334 D34 1.05210 0.00012 0.00071 -0.00019 0.00052 1.05261 D35 -1.07942 0.00008 0.00059 0.00027 0.00086 -1.07855 D36 -3.11034 0.00010 0.00055 -0.00003 0.00052 -3.10981 D37 -3.11798 0.00001 -0.00001 -0.00148 -0.00150 -3.11948 D38 1.03369 -0.00003 -0.00014 -0.00102 -0.00116 1.03254 D39 -0.99723 -0.00001 -0.00018 -0.00132 -0.00149 -0.99872 D40 -0.95606 -0.00003 -0.00006 -0.00020 -0.00027 -0.95633 D41 -3.08757 -0.00007 -0.00018 0.00026 0.00008 -3.08749 D42 1.16469 -0.00005 -0.00022 -0.00004 -0.00026 1.16443 D43 -1.05261 -0.00012 -0.00091 0.00056 -0.00035 -1.05295 D44 3.06975 0.00038 0.00268 0.01137 0.01401 3.08376 D45 0.98788 0.00007 -0.00034 0.00392 0.00358 0.99146 D46 3.10885 -0.00009 -0.00054 0.00216 0.00163 3.11048 D47 0.94802 0.00042 0.00305 0.01297 0.01599 0.96401 D48 -1.13385 0.00010 0.00003 0.00552 0.00556 -1.12830 D49 0.97414 -0.00001 -0.00013 0.00126 0.00115 0.97529 D50 -1.18669 0.00050 0.00346 0.01207 0.01550 -1.17118 D51 3.01463 0.00018 0.00044 0.00462 0.00507 3.01970 D52 -2.12045 0.00006 0.00009 0.00175 0.00185 -2.11860 D53 1.00795 0.00006 0.00023 0.00005 0.00028 1.00823 D54 2.12688 -0.00003 0.00004 0.00023 0.00026 2.12714 D55 -1.02791 -0.00002 0.00017 -0.00147 -0.00131 -1.02922 D56 0.02184 0.00007 0.00043 0.00109 0.00151 0.02335 D57 -3.13295 0.00008 0.00056 -0.00061 -0.00006 -3.13301 D58 0.00007 0.00000 0.00000 -0.00006 -0.00007 0.00000 D59 2.13321 -0.00049 -0.00385 -0.00864 -0.01246 2.12075 D60 -2.13402 -0.00026 -0.00179 -0.00488 -0.00665 -2.14068 D61 -2.13304 0.00049 0.00385 0.00849 0.01230 -2.12074 D62 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D63 2.01604 0.00023 0.00206 0.00367 0.00571 2.02176 D64 2.13419 0.00026 0.00178 0.00472 0.00649 2.14069 D65 -2.01585 -0.00023 -0.00206 -0.00385 -0.00590 -2.02175 D66 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D67 1.89166 0.00009 0.00060 -0.00278 -0.00218 1.88948 D68 -2.27981 0.00013 0.00084 -0.00018 0.00074 -2.27907 D69 -0.19590 0.00000 0.00002 -0.00489 -0.00487 -0.20077 D70 -1.89182 -0.00009 -0.00060 0.00293 0.00233 -1.88949 D71 0.19575 0.00000 -0.00002 0.00504 0.00502 0.20076 D72 2.27965 -0.00013 -0.00084 0.00033 -0.00058 2.27906 D73 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D74 -3.12830 -0.00001 -0.00015 0.00198 0.00183 -3.12646 D75 3.12805 0.00001 0.00018 -0.00176 -0.00159 3.12646 D76 -0.00028 0.00000 0.00003 0.00025 0.00027 -0.00001 D77 2.39176 0.00039 0.00330 0.00908 0.01242 2.40418 D78 -1.78650 -0.00015 -0.00195 0.00931 0.00735 -1.77915 D79 0.32679 -0.00003 0.00023 0.00820 0.00844 0.33523 D80 -0.32673 0.00003 -0.00023 -0.00826 -0.00850 -0.33523 D81 -2.39169 -0.00039 -0.00330 -0.00915 -0.01248 -2.40417 D82 1.78657 0.00015 0.00195 -0.00938 -0.00742 1.77915 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.018093 0.001800 NO RMS Displacement 0.003690 0.001200 NO Predicted change in Energy=-4.980930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694243 -0.777034 1.436136 2 6 0 0.791715 -1.295661 -0.025632 3 6 0 0.791796 1.295623 -0.025976 4 6 0 0.694295 0.777395 1.435930 5 1 0 -0.215247 -1.176670 1.896376 6 1 0 1.540314 -1.168159 2.009905 7 1 0 -0.215167 1.177213 1.896068 8 1 0 1.540394 1.168617 2.009591 9 6 0 -0.433161 -0.777482 -0.824071 10 1 0 -0.405070 -1.185617 -1.839094 11 6 0 -0.433114 0.777305 -0.824273 12 1 0 -0.405002 1.185172 -1.839404 13 1 0 0.816003 2.389217 -0.048557 14 1 0 0.815856 -2.389263 -0.047918 15 6 0 2.013488 0.669620 -0.665657 16 1 0 2.819026 1.275591 -1.072144 17 6 0 2.013447 -0.669905 -0.665477 18 1 0 2.818944 -1.276034 -1.071808 19 8 0 -1.691015 -1.145154 -0.257349 20 6 0 -2.295999 0.000115 0.307113 21 1 0 -3.364177 0.000117 0.058241 22 1 0 -2.174762 0.000252 1.402888 23 8 0 -1.690943 1.145201 -0.257643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554104 0.000000 3 C 2.538345 2.591284 0.000000 4 C 1.554429 2.538349 1.554103 0.000000 5 H 1.094853 2.173073 3.289651 2.204007 0.000000 6 H 1.094544 2.172572 3.282577 2.197812 1.759249 7 H 2.204007 3.289658 2.173074 1.094853 2.353883 8 H 2.197813 3.282578 2.172571 1.094544 2.931802 9 C 2.525782 1.551237 2.536777 2.965873 2.758200 10 H 3.478874 2.175557 3.297944 3.973387 3.740301 11 C 2.965865 2.536774 1.551237 2.525781 3.356697 12 H 3.973381 3.297944 2.175556 3.478872 4.423839 13 H 3.499183 3.685029 1.094095 2.194649 4.190679 14 H 2.194649 1.094095 3.685029 3.499186 2.512734 15 C 2.872411 2.400977 1.514464 2.483656 3.865237 16 H 3.875492 3.437515 2.281343 3.324622 4.902296 17 C 2.483657 1.514464 2.400977 2.872411 3.433217 18 H 3.324626 2.281343 3.437515 3.875494 4.245740 19 O 2.948366 2.498058 3.489308 3.500441 2.611018 20 C 3.289407 3.365076 3.365080 3.289415 2.870559 21 H 4.355839 4.354023 4.354026 4.355845 3.831361 22 H 2.972621 3.538368 3.538376 2.972631 2.338456 23 O 3.500427 3.489302 2.498057 2.948360 3.494075 6 7 8 9 10 6 H 0.000000 7 H 2.931799 0.000000 8 H 2.336776 1.759249 0.000000 9 C 3.475435 3.356711 3.963819 0.000000 10 H 4.312728 4.423852 4.913210 1.094366 0.000000 11 C 3.963813 2.758202 3.475435 1.554787 2.209912 12 H 4.913207 3.740301 4.312726 2.209911 2.370789 13 H 4.173346 2.512733 2.500116 3.491392 4.180488 14 H 2.500113 4.190685 4.173345 2.181810 2.479463 15 C 3.280237 3.433218 2.762203 2.846979 3.266233 16 H 4.135945 4.245737 3.338178 3.854007 4.128020 17 C 2.762206 3.865239 3.280233 2.454102 2.737254 18 H 3.338186 4.902299 4.135944 3.299412 3.315294 19 O 3.947462 3.494098 4.575430 1.427778 2.038923 20 C 4.356795 2.870574 4.356804 2.313957 3.096414 21 H 5.406283 3.831374 5.406291 3.158163 3.709739 22 H 3.941503 2.338478 3.941517 2.932131 3.879246 23 O 4.575416 2.611016 3.947459 2.366340 3.096316 11 12 13 14 15 11 C 0.000000 12 H 1.094366 0.000000 13 H 2.181808 2.479458 0.000000 14 H 3.491390 4.180491 4.778480 0.000000 15 C 2.454102 2.737256 2.184444 3.342557 0.000000 16 H 3.299415 3.315301 2.509979 4.300335 1.086887 17 C 2.846980 3.266238 3.342557 2.184444 1.339525 18 H 3.854006 4.128023 4.300335 2.509979 2.144595 19 O 2.366340 3.096311 4.338261 2.806434 4.145293 20 C 2.313957 3.096411 3.939398 3.939393 4.468354 21 H 3.158162 3.709735 4.815923 4.815920 5.467316 22 H 2.932132 3.879245 4.093717 4.093705 4.718937 23 O 1.427778 2.038923 2.806433 4.338255 3.757054 16 17 18 19 20 16 H 0.000000 17 C 2.144595 0.000000 18 H 2.551625 1.086887 0.000000 19 O 5.183084 3.757055 4.584779 0.000000 20 C 5.449097 4.468353 5.449094 1.412892 0.000000 21 H 6.413782 5.467316 6.413779 2.052003 1.096788 22 H 5.717533 4.718934 5.717529 2.074212 1.102461 23 O 4.584782 4.145291 5.183081 2.290355 1.412892 21 22 23 21 H 0.000000 22 H 1.795211 0.000000 23 O 2.052003 2.074211 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 -0.701865 0.777199 1.433596 2 6 0 -0.797377 1.295643 -0.028366 3 6 0 -0.797384 -1.295641 -0.028392 4 6 0 -0.701873 -0.777230 1.433581 5 1 0 0.206992 1.176917 1.895015 6 1 0 -1.548721 1.168370 2.006174 7 1 0 0.206979 -1.176966 1.894996 8 1 0 -1.548735 -1.168406 2.006147 9 6 0 0.428592 0.777401 -0.825085 10 1 0 0.401861 1.185410 -1.840196 11 6 0 0.428589 -0.777386 -0.825096 12 1 0 0.401861 -1.185379 -1.840214 13 1 0 -0.821529 -2.389238 -0.050870 14 1 0 -0.821518 2.389242 -0.050818 15 6 0 -2.018228 -0.669751 -0.669798 16 1 0 -2.823198 -1.275795 -1.077299 17 6 0 -2.018225 0.669773 -0.669784 18 1 0 -2.823190 1.275830 -1.077277 19 8 0 1.685668 1.145178 -0.256710 20 6 0 2.289922 -0.000005 0.308710 21 1 0 3.358436 -0.000006 0.061281 22 1 0 2.167205 -0.000010 1.404320 23 8 0 1.685661 -1.145177 -0.256722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111685 1.1810648 1.0822784 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 676.8640077582 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\Product exo\b3lyp exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000683 -0.000009 Ang= 0.08 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) = -500.584880008 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000000509 -0.000025232 0.000029438 2 6 0.000004452 -0.000019620 0.000038244 3 6 0.000004226 0.000019746 0.000037660 4 6 -0.000000799 0.000024888 0.000029384 5 1 0.000012848 0.000001248 -0.000010021 6 1 0.000000624 -0.000002480 -0.000005715 7 1 0.000012872 -0.000001317 -0.000010212 8 1 0.000000710 0.000002325 -0.000005683 9 6 0.000140927 -0.000017558 -0.000058939 10 1 -0.000078398 -0.000001430 0.000022343 11 6 0.000140983 0.000017920 -0.000059825 12 1 -0.000078425 0.000001428 0.000022414 13 1 0.000000763 -0.000024826 0.000000666 14 1 0.000000663 0.000024911 0.000000584 15 6 0.000008727 0.000031292 -0.000010378 16 1 0.000007635 -0.000002915 0.000000016 17 6 0.000008200 -0.000031251 -0.000011000 18 1 0.000007860 0.000002899 0.000000272 19 8 -0.000167261 0.000140573 0.000102572 20 6 0.000116910 -0.000000325 -0.000243863 21 1 0.000009445 0.000000019 0.000031231 22 1 0.000014954 0.000000052 -0.000001760 23 8 -0.000167405 -0.000140349 0.000102575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243863 RMS 0.000061697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169767 RMS 0.000026884 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= -4.69D-05 DEPred=-4.98D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 8.4853D-01 1.6944D-01 Trust test= 9.41D-01 RLast= 5.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00339 0.00349 0.00372 0.01058 0.01359 Eigenvalues --- 0.01993 0.02273 0.02419 0.02734 0.03418 Eigenvalues --- 0.03529 0.04010 0.04071 0.04327 0.04480 Eigenvalues --- 0.04504 0.04835 0.05713 0.06202 0.06667 Eigenvalues --- 0.06973 0.06987 0.08000 0.08081 0.08269 Eigenvalues --- 0.08830 0.08880 0.09615 0.10036 0.10157 Eigenvalues --- 0.10350 0.10873 0.11018 0.11297 0.12328 Eigenvalues --- 0.16935 0.17596 0.19517 0.19643 0.22011 Eigenvalues --- 0.22612 0.24155 0.24768 0.25199 0.25423 Eigenvalues --- 0.26584 0.28294 0.28758 0.29724 0.31291 Eigenvalues --- 0.31430 0.31452 0.31623 0.31673 0.31829 Eigenvalues --- 0.32323 0.32352 0.32696 0.34234 0.37501 Eigenvalues --- 0.37708 0.37890 0.52377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.53580749D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96589 0.03411 Iteration 1 RMS(Cart)= 0.00020911 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93683 0.00001 -0.00002 0.00006 0.00004 2.93687 R2 2.93745 0.00001 -0.00002 0.00010 0.00008 2.93753 R3 2.06897 -0.00001 -0.00001 -0.00004 -0.00005 2.06892 R4 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R5 2.93141 0.00005 0.00000 0.00004 0.00004 2.93145 R6 2.06754 -0.00002 -0.00002 -0.00006 -0.00008 2.06746 R7 2.86192 0.00002 0.00001 0.00007 0.00008 2.86200 R8 2.93683 0.00001 -0.00002 0.00006 0.00005 2.93687 R9 2.93141 0.00005 0.00000 0.00004 0.00004 2.93145 R10 2.06754 -0.00002 -0.00002 -0.00006 -0.00008 2.06746 R11 2.86192 0.00002 0.00001 0.00007 0.00008 2.86200 R12 2.06897 -0.00002 -0.00001 -0.00004 -0.00005 2.06892 R13 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R14 2.06805 -0.00002 -0.00002 -0.00009 -0.00010 2.06795 R15 2.93812 0.00000 -0.00007 0.00015 0.00008 2.93820 R16 2.69811 0.00008 0.00006 0.00040 0.00047 2.69858 R17 2.06805 -0.00002 -0.00002 -0.00009 -0.00010 2.06795 R18 2.69811 0.00008 0.00006 0.00040 0.00047 2.69858 R19 2.05392 0.00000 -0.00003 0.00004 0.00001 2.05393 R20 2.53133 0.00003 -0.00003 0.00009 0.00006 2.53139 R21 2.05392 0.00000 -0.00003 0.00004 0.00001 2.05393 R22 2.66998 -0.00017 -0.00010 -0.00058 -0.00068 2.66930 R23 2.07263 -0.00002 0.00000 0.00001 0.00001 2.07264 R24 2.08335 0.00000 -0.00003 0.00013 0.00010 2.08345 R25 2.66998 -0.00017 -0.00010 -0.00058 -0.00068 2.66930 A1 1.91090 0.00000 0.00002 -0.00003 -0.00001 1.91089 A2 1.90253 0.00000 0.00004 -0.00007 -0.00003 1.90250 A3 1.90216 0.00000 0.00003 -0.00012 -0.00009 1.90207 A4 1.94453 0.00000 -0.00002 0.00005 0.00003 1.94456 A5 1.93626 0.00001 -0.00003 0.00006 0.00003 1.93630 A6 1.86641 0.00000 -0.00004 0.00011 0.00006 1.86647 A7 1.89983 0.00002 -0.00004 0.00015 0.00012 1.89995 A8 1.93275 -0.00001 0.00005 -0.00007 -0.00003 1.93273 A9 1.88609 0.00000 -0.00003 0.00001 -0.00003 1.88607 A10 1.91860 0.00000 0.00005 -0.00003 0.00002 1.91861 A11 1.85616 -0.00001 0.00001 -0.00006 -0.00005 1.85611 A12 1.96773 0.00000 -0.00004 0.00002 -0.00002 1.96771 A13 1.89983 0.00002 -0.00004 0.00015 0.00012 1.89995 A14 1.93276 -0.00001 0.00005 -0.00008 -0.00003 1.93273 A15 1.88609 0.00000 -0.00003 0.00000 -0.00003 1.88607 A16 1.91859 0.00000 0.00005 -0.00003 0.00002 1.91861 A17 1.85616 -0.00001 0.00001 -0.00006 -0.00005 1.85611 A18 1.96773 0.00000 -0.00004 0.00002 -0.00002 1.96771 A19 1.91090 0.00000 0.00002 -0.00002 -0.00001 1.91089 A20 1.94453 0.00000 -0.00002 0.00005 0.00003 1.94456 A21 1.93626 0.00001 -0.00003 0.00006 0.00003 1.93630 A22 1.90253 0.00000 0.00004 -0.00007 -0.00003 1.90250 A23 1.90216 0.00000 0.00003 -0.00012 -0.00009 1.90207 A24 1.86641 0.00000 -0.00004 0.00011 0.00006 1.86647 A25 1.90980 0.00002 0.00016 0.00034 0.00051 1.91031 A26 1.91143 0.00000 0.00002 -0.00003 -0.00001 1.91142 A27 1.98812 0.00004 -0.00019 0.00031 0.00013 1.98825 A28 1.95284 0.00001 0.00029 -0.00011 0.00019 1.95303 A29 1.86996 -0.00003 -0.00027 -0.00036 -0.00064 1.86933 A30 1.83132 -0.00004 -0.00003 -0.00018 -0.00021 1.83112 A31 1.91143 0.00000 0.00002 -0.00003 -0.00001 1.91142 A32 1.90980 0.00002 0.00017 0.00034 0.00051 1.91031 A33 1.98812 0.00004 -0.00019 0.00031 0.00013 1.98825 A34 1.95284 0.00001 0.00029 -0.00010 0.00019 1.95303 A35 1.83133 -0.00004 -0.00003 -0.00018 -0.00021 1.83112 A36 1.86996 -0.00003 -0.00027 -0.00036 -0.00064 1.86933 A37 2.12396 0.00001 -0.00011 0.00018 0.00007 2.12403 A38 1.99684 -0.00001 0.00002 -0.00003 -0.00001 1.99682 A39 2.16229 0.00000 0.00010 -0.00016 -0.00006 2.16223 A40 1.99684 -0.00001 0.00001 -0.00003 -0.00001 1.99682 A41 2.12396 0.00001 -0.00011 0.00018 0.00007 2.12403 A42 2.16229 0.00000 0.00009 -0.00016 -0.00006 2.16223 A43 1.90399 0.00001 0.00009 -0.00007 0.00002 1.90402 A44 1.90325 0.00000 -0.00007 0.00025 0.00017 1.90343 A45 1.92847 -0.00003 -0.00002 -0.00006 -0.00007 1.92840 A46 1.89008 0.00006 -0.00001 0.00022 0.00021 1.89029 A47 1.90989 -0.00001 0.00019 -0.00058 -0.00039 1.90950 A48 1.90326 0.00000 -0.00007 0.00025 0.00017 1.90343 A49 1.92847 -0.00003 -0.00002 -0.00006 -0.00008 1.92840 A50 1.90400 0.00001 0.00009 -0.00007 0.00002 1.90402 D1 -1.05262 0.00001 0.00002 0.00004 0.00006 -1.05256 D2 3.11947 0.00001 -0.00005 0.00003 -0.00002 3.11945 D3 0.95632 0.00001 -0.00001 0.00005 0.00004 0.95636 D4 1.07855 0.00001 0.00003 0.00004 0.00007 1.07862 D5 -1.03254 0.00000 -0.00004 0.00003 -0.00001 -1.03255 D6 3.08749 0.00000 0.00000 0.00005 0.00005 3.08754 D7 3.10981 0.00000 0.00002 0.00006 0.00008 3.10989 D8 0.99872 0.00000 -0.00005 0.00005 0.00000 0.99871 D9 -1.16444 0.00000 -0.00001 0.00007 0.00006 -1.16438 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10582 -0.00001 0.00005 -0.00008 -0.00003 2.10579 D12 -2.10007 0.00000 -0.00004 0.00013 0.00009 -2.09998 D13 -2.10581 0.00001 -0.00005 0.00007 0.00002 -2.10579 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07730 0.00000 -0.00009 0.00020 0.00012 2.07742 D16 2.10008 0.00000 0.00004 -0.00013 -0.00010 2.09998 D17 -2.07729 0.00000 0.00008 -0.00021 -0.00012 -2.07742 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08377 0.00001 0.00047 0.00003 0.00051 -3.08326 D20 1.05294 -0.00001 -0.00002 -0.00003 -0.00005 1.05289 D21 -0.99146 0.00002 0.00012 0.00002 0.00014 -0.99133 D22 -0.96401 0.00001 0.00054 0.00002 0.00056 -0.96346 D23 -3.11049 -0.00001 0.00005 -0.00005 0.00000 -3.11049 D24 1.12829 0.00002 0.00019 0.00000 0.00019 1.12848 D25 1.17118 0.00001 0.00052 -0.00002 0.00051 1.17169 D26 -0.97530 -0.00001 0.00004 -0.00009 -0.00005 -0.97535 D27 -3.01970 0.00001 0.00017 -0.00003 0.00014 -3.01956 D28 -1.00823 -0.00001 0.00001 -0.00005 -0.00004 -1.00827 D29 2.11861 -0.00001 0.00007 -0.00029 -0.00022 2.11839 D30 1.02922 0.00001 -0.00005 0.00010 0.00006 1.02928 D31 -2.12713 0.00001 0.00002 -0.00014 -0.00013 -2.12726 D32 3.13301 0.00001 0.00000 0.00003 0.00003 3.13304 D33 -0.02334 0.00000 0.00006 -0.00022 -0.00015 -0.02349 D34 1.05261 -0.00001 -0.00002 -0.00003 -0.00005 1.05256 D35 -1.07855 -0.00001 -0.00003 -0.00004 -0.00007 -1.07862 D36 -3.10981 0.00000 -0.00002 -0.00005 -0.00007 -3.10989 D37 -3.11948 -0.00001 0.00005 -0.00002 0.00003 -3.11945 D38 1.03254 0.00000 0.00004 -0.00002 0.00001 1.03255 D39 -0.99872 0.00000 0.00005 -0.00004 0.00001 -0.99872 D40 -0.95633 -0.00001 0.00001 -0.00004 -0.00004 -0.95636 D41 -3.08749 0.00000 0.00000 -0.00005 -0.00005 -3.08754 D42 1.16443 0.00000 0.00001 -0.00006 -0.00006 1.16438 D43 -1.05295 0.00001 0.00001 0.00005 0.00006 -1.05289 D44 3.08376 -0.00001 -0.00048 -0.00002 -0.00050 3.08326 D45 0.99146 -0.00002 -0.00012 -0.00001 -0.00013 0.99133 D46 3.11048 0.00001 -0.00006 0.00006 0.00001 3.11049 D47 0.96401 -0.00001 -0.00055 -0.00001 -0.00055 0.96346 D48 -1.12830 -0.00002 -0.00019 0.00001 -0.00018 -1.12848 D49 0.97529 0.00001 -0.00004 0.00010 0.00006 0.97535 D50 -1.17118 -0.00001 -0.00053 0.00003 -0.00050 -1.17169 D51 3.01970 -0.00001 -0.00017 0.00004 -0.00014 3.01956 D52 -2.11860 0.00001 -0.00006 0.00027 0.00021 -2.11839 D53 1.00823 0.00001 -0.00001 0.00005 0.00004 1.00827 D54 2.12714 -0.00001 -0.00001 0.00012 0.00012 2.12725 D55 -1.02922 -0.00001 0.00004 -0.00010 -0.00006 -1.02928 D56 0.02335 0.00000 -0.00005 0.00019 0.00014 0.02349 D57 -3.13301 -0.00001 0.00000 -0.00003 -0.00003 -3.13304 D58 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D59 2.12075 0.00003 0.00043 0.00033 0.00076 2.12151 D60 -2.14068 -0.00002 0.00023 -0.00025 -0.00003 -2.14070 D61 -2.12074 -0.00003 -0.00042 -0.00035 -0.00076 -2.12151 D62 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D63 2.02176 -0.00005 -0.00019 -0.00059 -0.00079 2.02097 D64 2.14069 0.00002 -0.00022 0.00024 0.00002 2.14070 D65 -2.02175 0.00005 0.00020 0.00058 0.00078 -2.02097 D66 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D67 1.88948 0.00001 0.00007 -0.00037 -0.00030 1.88918 D68 -2.27907 0.00003 -0.00003 0.00000 -0.00003 -2.27910 D69 -0.20077 0.00001 0.00017 -0.00039 -0.00022 -0.20099 D70 -1.88949 -0.00001 -0.00008 0.00039 0.00031 -1.88918 D71 0.20076 -0.00001 -0.00017 0.00040 0.00023 0.20099 D72 2.27906 -0.00003 0.00002 0.00002 0.00004 2.27910 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12646 0.00001 -0.00006 0.00025 0.00018 -3.12628 D75 3.12646 -0.00001 0.00005 -0.00023 -0.00018 3.12628 D76 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D77 2.40418 0.00003 -0.00042 0.00131 0.00088 2.40506 D78 -1.77915 0.00000 -0.00025 0.00071 0.00046 -1.77869 D79 0.33523 -0.00001 -0.00029 0.00074 0.00046 0.33569 D80 -0.33523 0.00001 0.00029 -0.00075 -0.00046 -0.33569 D81 -2.40417 -0.00003 0.00043 -0.00131 -0.00089 -2.40506 D82 1.77915 0.00000 0.00025 -0.00072 -0.00046 1.77869 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.332466D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5544 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5512 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5512 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5145 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5548 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4278 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0944 -DE/DX = 0.0 ! ! R18 R(11,23) 1.4278 -DE/DX = 0.0001 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3395 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4129 -DE/DX = -0.0002 ! ! R23 R(20,21) 1.0968 -DE/DX = 0.0 ! ! R24 R(20,22) 1.1025 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4129 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 109.4867 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.0069 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9857 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.4135 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9396 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9373 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.8524 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7387 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.0651 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.9275 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.3501 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.7428 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.8524 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7388 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.0651 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.9273 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3501 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.7428 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4865 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.4135 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9397 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.007 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9857 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9373 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4235 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5169 -DE/DX = 0.0 ! ! A27 A(2,9,19) 113.9109 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.8897 -DE/DX = 0.0 ! ! A29 A(10,9,19) 107.141 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.9272 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5171 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.4234 -DE/DX = 0.0 ! ! A33 A(3,11,23) 113.9109 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.8896 -DE/DX = 0.0 ! ! A35 A(9,11,23) 104.9272 -DE/DX = 0.0 ! ! A36 A(12,11,23) 107.141 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.6938 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4103 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8901 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4103 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6938 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8901 -DE/DX = 0.0 ! ! A43 A(9,19,20) 109.0908 -DE/DX = 0.0 ! ! A44 A(19,20,21) 109.0485 -DE/DX = 0.0 ! ! A45 A(19,20,22) 110.4933 -DE/DX = 0.0 ! ! A46 A(19,20,23) 108.2936 -DE/DX = 0.0001 ! ! A47 A(21,20,22) 109.4287 -DE/DX = 0.0 ! ! A48 A(21,20,23) 109.0485 -DE/DX = 0.0 ! ! A49 A(22,20,23) 110.4934 -DE/DX = 0.0 ! ! A50 A(11,23,20) 109.0909 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.3107 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7326 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.7931 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.7963 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.1603 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.9002 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.1789 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.2223 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.7173 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.6546 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.325 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.6541 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0002 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0206 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3255 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0201 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -176.6869 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.3292 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -56.8067 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -55.2339 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.2178 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 64.6462 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 67.1035 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.8803 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -173.0163 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.7674 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.3872 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.97 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -121.8755 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.5084 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.3371 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.3104 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.7966 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.1792 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.7331 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.16 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.2227 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.7934 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.9004 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.7169 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.3297 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.6865 -DE/DX = 0.0 ! ! D45 D(4,3,11,23) 56.8064 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.2173 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 55.2335 -DE/DX = 0.0 ! ! D48 D(13,3,11,23) -64.6466 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.8799 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -67.1039 -DE/DX = 0.0 ! ! D51 D(15,3,11,23) 173.016 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.3866 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.7673 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 121.8761 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.97 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.3378 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.5083 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0003 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.5102 -DE/DX = 0.0 ! ! D60 D(2,9,11,23) -122.6518 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5097 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0002 -DE/DX = 0.0 ! ! D63 D(10,9,11,23) 115.8383 -DE/DX = -0.0001 ! ! D64 D(19,9,11,3) 122.6523 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -115.8378 -DE/DX = 0.0001 ! ! D66 D(19,9,11,23) 0.0002 -DE/DX = 0.0 ! ! D67 D(2,9,19,20) 108.2594 -DE/DX = 0.0 ! ! D68 D(10,9,19,20) -130.5812 -DE/DX = 0.0 ! ! D69 D(11,9,19,20) -11.5033 -DE/DX = 0.0 ! ! D70 D(3,11,23,20) -108.26 -DE/DX = 0.0 ! ! D71 D(9,11,23,20) 11.503 -DE/DX = 0.0 ! ! D72 D(12,11,23,20) 130.5808 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0002 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -179.1332 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 179.1329 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0004 -DE/DX = 0.0 ! ! D77 D(9,19,20,21) 137.7492 -DE/DX = 0.0 ! ! D78 D(9,19,20,22) -101.9376 -DE/DX = 0.0 ! ! D79 D(9,19,20,23) 19.2075 -DE/DX = 0.0 ! ! D80 D(19,20,23,11) -19.2073 -DE/DX = 0.0 ! ! D81 D(21,20,23,11) -137.7491 -DE/DX = 0.0 ! ! D82 D(22,20,23,11) 101.9378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694243 -0.777034 1.436136 2 6 0 0.791715 -1.295661 -0.025632 3 6 0 0.791796 1.295623 -0.025976 4 6 0 0.694295 0.777395 1.435930 5 1 0 -0.215247 -1.176670 1.896376 6 1 0 1.540314 -1.168159 2.009905 7 1 0 -0.215167 1.177213 1.896068 8 1 0 1.540394 1.168617 2.009591 9 6 0 -0.433161 -0.777482 -0.824071 10 1 0 -0.405070 -1.185617 -1.839094 11 6 0 -0.433114 0.777305 -0.824273 12 1 0 -0.405002 1.185172 -1.839404 13 1 0 0.816003 2.389217 -0.048557 14 1 0 0.815856 -2.389263 -0.047918 15 6 0 2.013488 0.669620 -0.665657 16 1 0 2.819026 1.275591 -1.072144 17 6 0 2.013447 -0.669905 -0.665477 18 1 0 2.818944 -1.276034 -1.071808 19 8 0 -1.691015 -1.145154 -0.257349 20 6 0 -2.295999 0.000115 0.307113 21 1 0 -3.364177 0.000117 0.058241 22 1 0 -2.174762 0.000252 1.402888 23 8 0 -1.690943 1.145201 -0.257643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554104 0.000000 3 C 2.538345 2.591284 0.000000 4 C 1.554429 2.538349 1.554103 0.000000 5 H 1.094853 2.173073 3.289651 2.204007 0.000000 6 H 1.094544 2.172572 3.282577 2.197812 1.759249 7 H 2.204007 3.289658 2.173074 1.094853 2.353883 8 H 2.197813 3.282578 2.172571 1.094544 2.931802 9 C 2.525782 1.551237 2.536777 2.965873 2.758200 10 H 3.478874 2.175557 3.297944 3.973387 3.740301 11 C 2.965865 2.536774 1.551237 2.525781 3.356697 12 H 3.973381 3.297944 2.175556 3.478872 4.423839 13 H 3.499183 3.685029 1.094095 2.194649 4.190679 14 H 2.194649 1.094095 3.685029 3.499186 2.512734 15 C 2.872411 2.400977 1.514464 2.483656 3.865237 16 H 3.875492 3.437515 2.281343 3.324622 4.902296 17 C 2.483657 1.514464 2.400977 2.872411 3.433217 18 H 3.324626 2.281343 3.437515 3.875494 4.245740 19 O 2.948366 2.498058 3.489308 3.500441 2.611018 20 C 3.289407 3.365076 3.365080 3.289415 2.870559 21 H 4.355839 4.354023 4.354026 4.355845 3.831361 22 H 2.972621 3.538368 3.538376 2.972631 2.338456 23 O 3.500427 3.489302 2.498057 2.948360 3.494075 6 7 8 9 10 6 H 0.000000 7 H 2.931799 0.000000 8 H 2.336776 1.759249 0.000000 9 C 3.475435 3.356711 3.963819 0.000000 10 H 4.312728 4.423852 4.913210 1.094366 0.000000 11 C 3.963813 2.758202 3.475435 1.554787 2.209912 12 H 4.913207 3.740301 4.312726 2.209911 2.370789 13 H 4.173346 2.512733 2.500116 3.491392 4.180488 14 H 2.500113 4.190685 4.173345 2.181810 2.479463 15 C 3.280237 3.433218 2.762203 2.846979 3.266233 16 H 4.135945 4.245737 3.338178 3.854007 4.128020 17 C 2.762206 3.865239 3.280233 2.454102 2.737254 18 H 3.338186 4.902299 4.135944 3.299412 3.315294 19 O 3.947462 3.494098 4.575430 1.427778 2.038923 20 C 4.356795 2.870574 4.356804 2.313957 3.096414 21 H 5.406283 3.831374 5.406291 3.158163 3.709739 22 H 3.941503 2.338478 3.941517 2.932131 3.879246 23 O 4.575416 2.611016 3.947459 2.366340 3.096316 11 12 13 14 15 11 C 0.000000 12 H 1.094366 0.000000 13 H 2.181808 2.479458 0.000000 14 H 3.491390 4.180491 4.778480 0.000000 15 C 2.454102 2.737256 2.184444 3.342557 0.000000 16 H 3.299415 3.315301 2.509979 4.300335 1.086887 17 C 2.846980 3.266238 3.342557 2.184444 1.339525 18 H 3.854006 4.128023 4.300335 2.509979 2.144595 19 O 2.366340 3.096311 4.338261 2.806434 4.145293 20 C 2.313957 3.096411 3.939398 3.939393 4.468354 21 H 3.158162 3.709735 4.815923 4.815920 5.467316 22 H 2.932132 3.879245 4.093717 4.093705 4.718937 23 O 1.427778 2.038923 2.806433 4.338255 3.757054 16 17 18 19 20 16 H 0.000000 17 C 2.144595 0.000000 18 H 2.551625 1.086887 0.000000 19 O 5.183084 3.757055 4.584779 0.000000 20 C 5.449097 4.468353 5.449094 1.412892 0.000000 21 H 6.413782 5.467316 6.413779 2.052003 1.096788 22 H 5.717533 4.718934 5.717529 2.074212 1.102461 23 O 4.584782 4.145291 5.183081 2.290355 1.412892 21 22 23 21 H 0.000000 22 H 1.795211 0.000000 23 O 2.052003 2.074211 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 -0.701865 0.777199 1.433596 2 6 0 -0.797377 1.295643 -0.028366 3 6 0 -0.797384 -1.295641 -0.028392 4 6 0 -0.701873 -0.777230 1.433581 5 1 0 0.206992 1.176917 1.895015 6 1 0 -1.548721 1.168370 2.006174 7 1 0 0.206979 -1.176966 1.894996 8 1 0 -1.548735 -1.168406 2.006147 9 6 0 0.428592 0.777401 -0.825085 10 1 0 0.401861 1.185410 -1.840196 11 6 0 0.428589 -0.777386 -0.825096 12 1 0 0.401861 -1.185379 -1.840214 13 1 0 -0.821529 -2.389238 -0.050870 14 1 0 -0.821518 2.389242 -0.050818 15 6 0 -2.018228 -0.669751 -0.669798 16 1 0 -2.823198 -1.275795 -1.077299 17 6 0 -2.018225 0.669773 -0.669784 18 1 0 -2.823190 1.275830 -1.077277 19 8 0 1.685668 1.145178 -0.256710 20 6 0 2.289922 -0.000005 0.308710 21 1 0 3.358436 -0.000006 0.061281 22 1 0 2.167205 -0.000010 1.404320 23 8 0 1.685661 -1.145177 -0.256722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111685 1.1810648 1.0822784 ********************************************************************** 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 -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18257 Alpha occ. eigenvalues -- -10.18238 -1.08210 -0.99187 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61843 -0.59222 Alpha occ. eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43792 -0.43330 -0.40529 -0.40502 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35190 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30710 -0.29991 -0.26214 -0.26132 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01203 0.08131 0.10156 0.10908 0.13076 Alpha virt. eigenvalues -- 0.13596 0.14070 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17326 0.17615 0.20195 0.20532 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22371 0.22762 0.23995 0.24671 Alpha virt. eigenvalues -- 0.25526 0.28060 0.31711 0.34533 0.39853 Alpha virt. eigenvalues -- 0.42239 0.48771 0.50025 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55192 0.55507 0.56424 0.59583 0.59594 Alpha virt. eigenvalues -- 0.61135 0.62248 0.63529 0.64069 0.66717 Alpha virt. eigenvalues -- 0.67519 0.67874 0.71089 0.71145 0.76820 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81104 0.82511 0.83162 Alpha virt. eigenvalues -- 0.84536 0.84833 0.85255 0.86464 0.86754 Alpha virt. eigenvalues -- 0.88029 0.89910 0.91605 0.92077 0.93391 Alpha virt. eigenvalues -- 0.94085 0.94859 0.96370 1.02693 1.03184 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11227 1.16021 1.17472 Alpha virt. eigenvalues -- 1.19813 1.21363 1.25613 1.30464 1.33026 Alpha virt. eigenvalues -- 1.37317 1.39221 1.48506 1.48911 1.53247 Alpha virt. eigenvalues -- 1.58343 1.60917 1.62644 1.63876 1.67129 Alpha virt. eigenvalues -- 1.69921 1.71233 1.74337 1.76611 1.77159 Alpha virt. eigenvalues -- 1.78107 1.83570 1.83735 1.87134 1.90599 Alpha virt. eigenvalues -- 1.92560 1.93271 1.99695 2.01072 2.01489 Alpha virt. eigenvalues -- 2.02191 2.05157 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0.000188 0.000022 23 O 0.000880 -0.001099 -0.045184 -0.001622 -0.000388 -0.000019 7 8 9 10 11 12 1 C -0.032822 -0.030339 -0.025779 0.006122 -0.024573 0.000110 2 C 0.001505 0.001614 0.347101 -0.063451 -0.048226 0.003268 3 C -0.033527 -0.030477 -0.048226 0.003268 0.347101 -0.063451 4 C 0.362093 0.368598 -0.024572 0.000110 -0.025779 0.006122 5 H -0.010007 0.004165 -0.009886 0.000254 0.002525 -0.000040 6 H 0.004165 -0.010653 0.004508 -0.000159 0.000200 0.000008 7 H 0.587428 -0.035728 0.002525 -0.000040 -0.009886 0.000254 8 H -0.035728 0.591212 0.000200 0.000008 0.004508 -0.000159 9 C 0.002525 0.000200 4.895974 0.375349 0.330842 -0.036487 10 H -0.000040 0.000008 0.375349 0.615078 -0.036487 -0.006021 11 C -0.009886 0.004508 0.330842 -0.036487 4.895976 0.375348 12 H 0.000254 -0.000159 -0.036487 -0.006021 0.375348 0.615078 13 H -0.001201 -0.002393 0.005517 -0.000168 -0.036976 -0.004992 14 H -0.000134 -0.000145 -0.036976 -0.004992 0.005517 -0.000168 15 C 0.005136 -0.004803 -0.017413 0.001586 -0.033698 0.002433 16 H -0.000181 0.000493 0.000008 0.000010 0.002219 0.000335 17 C 0.000880 0.002124 -0.033699 0.002433 -0.017414 0.001586 18 H 0.000019 -0.000003 0.002219 0.000335 0.000008 0.000010 19 O -0.000388 -0.000019 0.227065 -0.042449 -0.032029 0.002698 20 C -0.000483 0.000016 -0.057815 0.005700 -0.057815 0.005700 21 H 0.000120 -0.000002 0.002840 0.000245 0.002840 0.000245 22 H 0.000188 0.000022 0.002000 -0.000609 0.002000 -0.000609 23 O 0.009452 0.000157 -0.032029 0.002698 0.227065 -0.042449 13 14 15 16 17 18 1 C 0.005163 -0.040582 -0.033383 -0.000176 -0.025707 0.003487 2 C -0.000012 0.370077 -0.051469 0.005508 0.345801 -0.041999 3 C 0.370077 -0.000012 0.345802 -0.041999 -0.051470 0.005508 4 C -0.040582 0.005163 -0.025707 0.003486 -0.033382 -0.000176 5 H -0.000134 -0.001201 0.000880 0.000019 0.005136 -0.000181 6 H -0.000145 -0.002394 0.002124 -0.000003 -0.004803 0.000493 7 H -0.001201 -0.000134 0.005136 -0.000181 0.000880 0.000019 8 H -0.002393 -0.000145 -0.004803 0.000493 0.002124 -0.000003 9 C 0.005517 -0.036976 -0.017413 0.000008 -0.033699 0.002219 10 H -0.000168 -0.004992 0.001586 0.000010 0.002433 0.000335 11 C -0.036976 0.005517 -0.033698 0.002219 -0.017414 0.000008 12 H -0.004992 -0.000168 0.002433 0.000335 0.001586 0.000010 13 H 0.610155 0.000000 -0.035312 -0.005887 0.006781 -0.000131 14 H 0.000000 0.610155 0.006781 -0.000131 -0.035312 -0.005887 15 C -0.035312 0.006781 4.978388 0.366286 0.654528 -0.047075 16 H -0.005887 -0.000131 0.366286 0.593007 -0.047075 -0.006583 17 C 0.006781 -0.035312 0.654528 -0.047075 4.978389 0.366286 18 H -0.000131 -0.005887 -0.047075 -0.006583 0.366286 0.593007 19 O -0.000074 0.000842 0.000847 0.000003 0.002476 -0.000051 20 C -0.000361 -0.000361 -0.000127 0.000001 -0.000127 0.000001 21 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 22 H 0.000073 0.000073 -0.000110 0.000000 -0.000110 0.000000 23 O 0.000842 -0.000074 0.002476 -0.000051 0.000847 0.000003 19 20 21 22 23 1 C -0.001622 0.000598 0.000148 -0.001133 0.000880 2 C -0.045184 0.001064 -0.000425 0.002683 -0.001099 3 C -0.001099 0.001064 -0.000425 0.002683 -0.045184 4 C 0.000880 0.000598 0.000148 -0.001133 -0.001622 5 H 0.009452 -0.000483 0.000120 0.000188 -0.000388 6 H 0.000157 0.000016 -0.000002 0.000022 -0.000019 7 H -0.000388 -0.000483 0.000120 0.000188 0.009452 8 H -0.000019 0.000016 -0.000002 0.000022 0.000157 9 C 0.227065 -0.057815 0.002840 0.002000 -0.032029 10 H -0.042449 0.005700 0.000245 -0.000609 0.002698 11 C -0.032029 -0.057815 0.002840 0.002000 0.227065 12 H 0.002698 0.005700 0.000245 -0.000609 -0.042449 13 H -0.000074 -0.000361 -0.000002 0.000073 0.000842 14 H 0.000842 -0.000361 -0.000002 0.000073 -0.000074 15 C 0.000847 -0.000127 0.000015 -0.000110 0.002476 16 H 0.000003 0.000001 0.000000 0.000000 -0.000051 17 C 0.002476 -0.000127 0.000015 -0.000110 0.000847 18 H -0.000051 0.000001 0.000000 0.000000 0.000003 19 O 8.257499 0.264095 -0.033547 -0.053380 -0.048481 20 C 0.264095 4.642485 0.373251 0.352739 0.264095 21 H -0.033547 0.373251 0.617312 -0.073289 -0.033547 22 H -0.053380 0.352739 -0.073289 0.701312 -0.053380 23 O -0.048481 0.264095 -0.033547 -0.053380 8.257499 Mulliken charges: 1 1 C -0.280873 2 C -0.148814 3 C -0.148813 4 C -0.280872 5 H 0.150632 6 H 0.141603 7 H 0.150632 8 H 0.141603 9 C 0.126734 10 H 0.141182 11 C 0.126733 12 H 0.141181 13 H 0.129764 14 H 0.129764 15 C -0.118181 16 H 0.130710 17 C -0.118181 18 H 0.130710 19 O -0.507690 20 C 0.206152 21 H 0.143944 22 H 0.119768 23 O -0.507689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011363 2 C -0.019049 3 C -0.019049 4 C 0.011364 9 C 0.267916 11 C 0.267915 15 C 0.012529 17 C 0.012528 19 O -0.507690 20 C 0.469864 23 O -0.507689 Electronic spatial extent (au): = 1323.7826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3918 Y= 0.0000 Z= 0.1113 Tot= 1.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4550 YY= -66.6843 ZZ= -63.5008 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4250 YY= -1.8043 ZZ= 1.3792 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0775 YYY= 0.0001 ZZZ= -2.8457 XYY= -8.7963 XXY= -0.0001 XXZ= 1.6121 XZZ= 5.9677 YZZ= 0.0000 YYZ= -2.2157 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4125 YYYY= -446.1855 ZZZZ= -383.2924 XXXY= -0.0003 XXXZ= 18.3764 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -7.7269 ZZZY= 0.0001 XXYY= -234.1471 XXZZ= -209.5678 YYZZ= -135.8171 XXYZ= -0.0001 YYXZ= 4.1044 ZZXY= 0.0001 N-N= 6.768640077582D+02 E-N=-2.518921126657D+03 KE= 4.960159341609D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151868 29.025960 2 O -19.151863 29.025942 3 O -10.276341 15.888576 4 O -10.237932 15.886699 5 O -10.237748 15.895165 6 O -10.192114 15.895088 7 O -10.192086 15.885739 8 O -10.185277 15.874783 9 O -10.184434 15.888907 10 O -10.182565 15.882782 11 O -10.182383 15.889136 12 O -1.082096 2.272802 13 O -0.991866 2.735883 14 O -0.862655 1.369827 15 O -0.752331 1.585629 16 O -0.749532 1.504877 17 O -0.741179 1.508570 18 O -0.641645 1.710591 19 O -0.618426 1.580710 20 O -0.592224 1.504929 21 O -0.587783 1.481413 22 O -0.527920 1.019469 23 O -0.509602 1.090770 24 O -0.497671 1.537295 25 O -0.485240 1.472806 26 O -0.448400 1.147878 27 O -0.437925 1.530358 28 O -0.433304 1.391351 29 O -0.405290 1.380350 30 O -0.405018 1.341620 31 O -0.394978 1.177364 32 O -0.386037 1.201150 33 O -0.376013 1.489397 34 O -0.351895 1.595637 35 O -0.336024 2.231318 36 O -0.323661 1.653723 37 O -0.307095 1.458059 38 O -0.299914 1.564449 39 O -0.262143 2.081622 40 O -0.261324 1.600489 41 O -0.237762 1.748854 42 V 0.012026 1.420231 43 V 0.081312 0.928736 44 V 0.101555 1.055354 45 V 0.109084 0.991262 46 V 0.130756 1.878096 47 V 0.135957 1.148948 48 V 0.140699 1.552970 49 V 0.144970 1.063399 50 V 0.154705 1.194242 51 V 0.171902 1.350699 52 V 0.173260 1.566487 53 V 0.176147 1.276464 54 V 0.201951 1.733977 55 V 0.205323 1.205641 56 V 0.210609 1.595921 57 V 0.220324 1.669342 58 V 0.223707 1.688262 59 V 0.227625 1.185895 60 V 0.239951 1.565185 61 V 0.246712 1.892396 62 V 0.255256 1.660674 63 V 0.280602 1.671717 64 V 0.317106 2.497722 65 V 0.345329 1.893853 66 V 0.398533 2.187995 67 V 0.422388 2.114247 68 V 0.487705 1.683449 69 V 0.500245 1.875540 70 V 0.516276 1.797649 71 V 0.538517 1.936070 72 V 0.551925 2.648161 73 V 0.555066 2.023328 74 V 0.564238 2.297700 75 V 0.595828 2.315321 76 V 0.595945 2.436802 77 V 0.611349 2.341799 78 V 0.622480 2.206303 79 V 0.635293 2.521512 80 V 0.640685 2.283603 81 V 0.667167 2.360156 82 V 0.675193 2.460811 83 V 0.678740 2.701872 84 V 0.710890 2.371063 85 V 0.711446 2.257872 86 V 0.768198 2.208596 87 V 0.784706 2.153939 88 V 0.807901 2.692799 89 V 0.811040 2.248464 90 V 0.825109 2.395577 91 V 0.831619 2.609946 92 V 0.845358 2.781353 93 V 0.848330 2.795740 94 V 0.852546 2.492048 95 V 0.864635 2.688433 96 V 0.867544 2.607057 97 V 0.880287 2.586222 98 V 0.899097 2.533466 99 V 0.916047 2.689504 100 V 0.920768 2.403057 101 V 0.933905 2.519185 102 V 0.940850 2.863637 103 V 0.948592 2.797782 104 V 0.963695 2.539130 105 V 1.026927 2.599315 106 V 1.031837 2.802053 107 V 1.087909 2.313170 108 V 1.106456 2.872832 109 V 1.112267 3.112573 110 V 1.160209 2.386294 111 V 1.174724 2.557529 112 V 1.198129 2.562651 113 V 1.213626 2.288389 114 V 1.256126 2.482665 115 V 1.304639 2.609467 116 V 1.330257 2.550497 117 V 1.373166 2.938714 118 V 1.392215 2.867709 119 V 1.485059 2.626474 120 V 1.489111 2.678624 121 V 1.532472 2.725964 122 V 1.583429 2.743552 123 V 1.609171 2.759362 124 V 1.626439 2.899255 125 V 1.638758 2.834820 126 V 1.671295 2.897608 127 V 1.699208 2.985463 128 V 1.712332 3.009059 129 V 1.743366 2.988819 130 V 1.766111 3.037286 131 V 1.771586 3.108009 132 V 1.781073 3.047400 133 V 1.835699 3.347831 134 V 1.837347 3.057647 135 V 1.871340 3.326579 136 V 1.905993 3.274067 137 V 1.925604 3.387075 138 V 1.932709 3.290476 139 V 1.996952 3.539466 140 V 2.010715 3.861623 141 V 2.014894 3.693465 142 V 2.021914 3.390842 143 V 2.051570 3.636916 144 V 2.056782 3.503269 145 V 2.072811 3.515886 146 V 2.096545 3.527808 147 V 2.125016 3.542453 148 V 2.129867 3.630634 149 V 2.187532 3.452631 150 V 2.210559 3.741711 151 V 2.216068 3.872561 152 V 2.244314 3.804840 153 V 2.262807 3.674987 154 V 2.310523 3.760547 155 V 2.366518 3.767609 156 V 2.373332 3.814522 157 V 2.391390 3.785654 158 V 2.412184 3.733449 159 V 2.441127 4.009444 160 V 2.462971 3.893170 161 V 2.468322 3.931897 162 V 2.488408 3.944738 163 V 2.544832 3.988388 164 V 2.572710 4.036512 165 V 2.623526 4.312576 166 V 2.670038 4.163141 167 V 2.676460 4.200093 168 V 2.695439 4.183588 169 V 2.706834 4.236213 170 V 2.727072 4.238443 171 V 2.777315 4.474795 172 V 2.820879 4.339597 173 V 2.825696 4.374246 174 V 2.869038 4.648094 175 V 2.898803 4.626007 176 V 2.926869 4.663882 177 V 2.990798 4.591320 178 V 3.155626 5.126500 179 V 4.018325 10.852891 180 V 4.174603 10.154193 181 V 4.214252 10.610176 182 V 4.268143 10.215413 183 V 4.274233 10.388372 184 V 4.414641 10.638596 185 V 4.428138 10.559192 186 V 4.560248 10.555393 187 V 4.564700 10.636769 188 V 4.712877 11.132802 189 V 5.031585 12.108093 Total kinetic energy from orbitals= 4.960159341609D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C9H12O2|VL915|20-F eb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6942434 735,-0.777034173,1.4361356687|C,0.7917153549,-1.2956610089,-0.02563220 98|C,0.7917960886,1.2956227022,-0.0259763773|C,0.6942953488,0.77739495 61,1.4359296736|H,-0.2152471233,-1.1766697916,1.8963757656|H,1.5403143 568,-1.1681591999,2.0099048881|H,-0.2151670279,1.1772130684,1.89606757 02|H,1.5403943259,1.1686172282,2.0095910341|C,-0.4331611342,-0.7774822 569,-0.8240706088|H,-0.4050699074,-1.1856169634,-1.8390942641|C,-0.433 1141038,0.777305036,-0.8242730756|H,-0.405002475,1.1851722145,-1.83940 39593|H,0.8160026062,2.3892169579,-0.0485570439|H,0.8158561341,-2.3892 629062,-0.0479175329|C,2.0134876131,0.6696200599,-0.6656565111|H,2.819 025511,1.2755911031,-1.072143761|C,2.0134468872,-0.6699046138,-0.66547 69875|H,2.8189443826,-1.2760340319,-1.0718079225|O,-1.6910146144,-1.14 51537119,-0.2573492002|C,-2.2959985794,0.0001154828,0.3071130658|H,-3. 3641773348,0.0001167603,0.0582413966|H,-2.1747622759,0.0002519411,1.40 28880845|O,-1.6909425067,1.145201147,-0.2576426932||Version=EM64W-G09R evD.01|State=1-A|HF=-500.58488|RMSD=8.565e-009|RMSF=6.170e-005|Dipole= 0.5475327,-0.0000096,0.044509|Quadrupole=0.3205451,-1.3414224,1.020877 4,-0.0002744,-1.6807919,0.0003536|PG=C01 [X(C9H12O2)]||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 14 minutes 3.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:06:18 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\Product exo\b3lyp exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6942434735,-0.777034173,1.4361356687 C,0,0.7917153549,-1.2956610089,-0.0256322098 C,0,0.7917960886,1.2956227022,-0.0259763773 C,0,0.6942953488,0.7773949561,1.4359296736 H,0,-0.2152471233,-1.1766697916,1.8963757656 H,0,1.5403143568,-1.1681591999,2.0099048881 H,0,-0.2151670279,1.1772130684,1.8960675702 H,0,1.5403943259,1.1686172282,2.0095910341 C,0,-0.4331611342,-0.7774822569,-0.8240706088 H,0,-0.4050699074,-1.1856169634,-1.8390942641 C,0,-0.4331141038,0.777305036,-0.8242730756 H,0,-0.405002475,1.1851722145,-1.8394039593 H,0,0.8160026062,2.3892169579,-0.0485570439 H,0,0.8158561341,-2.3892629062,-0.0479175329 C,0,2.0134876131,0.6696200599,-0.6656565111 H,0,2.819025511,1.2755911031,-1.072143761 C,0,2.0134468872,-0.6699046138,-0.6654769875 H,0,2.8189443826,-1.2760340319,-1.0718079225 O,0,-1.6910146144,-1.1451537119,-0.2573492002 C,0,-2.2959985794,0.0001154828,0.3071130658 H,0,-3.3641773348,0.0001167603,0.0582413966 H,0,-2.1747622759,0.0002519411,1.4028880845 O,0,-1.6909425067,1.145201147,-0.2576426932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5544 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5512 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5512 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5548 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4278 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.4278 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3395 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4129 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0968 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.1025 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4129 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4867 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.0069 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.9857 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.4135 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9396 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9373 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.8524 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7387 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.0651 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.9275 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.3501 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.7428 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.8524 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7388 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.0651 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.9273 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.3501 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.7428 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4865 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.4135 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9397 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.007 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.9857 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.9373 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.4235 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.5169 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 113.9109 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 111.8897 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 107.141 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 104.9272 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.5171 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 109.4234 calculate D2E/DX2 analytically ! ! A33 A(3,11,23) 113.9109 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 111.8896 calculate D2E/DX2 analytically ! ! A35 A(9,11,23) 104.9272 calculate D2E/DX2 analytically ! ! A36 A(12,11,23) 107.141 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.6938 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.4103 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8901 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4103 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.6938 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8901 calculate D2E/DX2 analytically ! ! A43 A(9,19,20) 109.0908 calculate D2E/DX2 analytically ! ! A44 A(19,20,21) 109.0485 calculate D2E/DX2 analytically ! ! A45 A(19,20,22) 110.4933 calculate D2E/DX2 analytically ! ! A46 A(19,20,23) 108.2936 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 109.4287 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 109.0485 calculate D2E/DX2 analytically ! ! A49 A(22,20,23) 110.4934 calculate D2E/DX2 analytically ! ! A50 A(11,23,20) 109.0909 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -60.3107 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.7326 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 54.7931 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 61.7963 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -59.1603 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 176.9002 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.1789 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 57.2223 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -66.7173 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.6546 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.325 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.6541 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0002 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0206 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.3255 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0201 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -176.6869 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 60.3292 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -56.8067 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -55.2339 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -178.2178 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) 64.6462 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 67.1035 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -55.8803 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) -173.0163 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -57.7674 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 121.3872 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 58.97 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -121.8755 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 179.5084 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -1.3371 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 60.3104 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -61.7966 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -178.1792 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.7331 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 59.16 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -57.2227 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -54.7934 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -176.9004 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 66.7169 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -60.3297 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.6865 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,23) 56.8064 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.2173 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 55.2335 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,23) -64.6466 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 55.8799 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -67.1039 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,23) 173.016 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -121.3866 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 57.7673 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 121.8761 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -58.97 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 1.3378 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.5083 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0003 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 121.5102 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,23) -122.6518 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -121.5097 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0002 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,23) 115.8383 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) 122.6523 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) -115.8378 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,23) 0.0002 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,20) 108.2594 calculate D2E/DX2 analytically ! ! D68 D(10,9,19,20) -130.5812 calculate D2E/DX2 analytically ! ! D69 D(11,9,19,20) -11.5033 calculate D2E/DX2 analytically ! ! D70 D(3,11,23,20) -108.26 calculate D2E/DX2 analytically ! ! D71 D(9,11,23,20) 11.503 calculate D2E/DX2 analytically ! ! D72 D(12,11,23,20) 130.5808 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0002 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) -179.1332 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 179.1329 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0004 calculate D2E/DX2 analytically ! ! D77 D(9,19,20,21) 137.7492 calculate D2E/DX2 analytically ! ! D78 D(9,19,20,22) -101.9376 calculate D2E/DX2 analytically ! ! D79 D(9,19,20,23) 19.2075 calculate D2E/DX2 analytically ! ! D80 D(19,20,23,11) -19.2073 calculate D2E/DX2 analytically ! ! D81 D(21,20,23,11) -137.7491 calculate D2E/DX2 analytically ! ! D82 D(22,20,23,11) 101.9378 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 0.694243 -0.777034 1.436136 2 6 0 0.791715 -1.295661 -0.025632 3 6 0 0.791796 1.295623 -0.025976 4 6 0 0.694295 0.777395 1.435930 5 1 0 -0.215247 -1.176670 1.896376 6 1 0 1.540314 -1.168159 2.009905 7 1 0 -0.215167 1.177213 1.896068 8 1 0 1.540394 1.168617 2.009591 9 6 0 -0.433161 -0.777482 -0.824071 10 1 0 -0.405070 -1.185617 -1.839094 11 6 0 -0.433114 0.777305 -0.824273 12 1 0 -0.405002 1.185172 -1.839404 13 1 0 0.816003 2.389217 -0.048557 14 1 0 0.815856 -2.389263 -0.047918 15 6 0 2.013488 0.669620 -0.665657 16 1 0 2.819026 1.275591 -1.072144 17 6 0 2.013447 -0.669905 -0.665477 18 1 0 2.818944 -1.276034 -1.071808 19 8 0 -1.691015 -1.145154 -0.257349 20 6 0 -2.295999 0.000115 0.307113 21 1 0 -3.364177 0.000117 0.058241 22 1 0 -2.174762 0.000252 1.402888 23 8 0 -1.690943 1.145201 -0.257643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554104 0.000000 3 C 2.538345 2.591284 0.000000 4 C 1.554429 2.538349 1.554103 0.000000 5 H 1.094853 2.173073 3.289651 2.204007 0.000000 6 H 1.094544 2.172572 3.282577 2.197812 1.759249 7 H 2.204007 3.289658 2.173074 1.094853 2.353883 8 H 2.197813 3.282578 2.172571 1.094544 2.931802 9 C 2.525782 1.551237 2.536777 2.965873 2.758200 10 H 3.478874 2.175557 3.297944 3.973387 3.740301 11 C 2.965865 2.536774 1.551237 2.525781 3.356697 12 H 3.973381 3.297944 2.175556 3.478872 4.423839 13 H 3.499183 3.685029 1.094095 2.194649 4.190679 14 H 2.194649 1.094095 3.685029 3.499186 2.512734 15 C 2.872411 2.400977 1.514464 2.483656 3.865237 16 H 3.875492 3.437515 2.281343 3.324622 4.902296 17 C 2.483657 1.514464 2.400977 2.872411 3.433217 18 H 3.324626 2.281343 3.437515 3.875494 4.245740 19 O 2.948366 2.498058 3.489308 3.500441 2.611018 20 C 3.289407 3.365076 3.365080 3.289415 2.870559 21 H 4.355839 4.354023 4.354026 4.355845 3.831361 22 H 2.972621 3.538368 3.538376 2.972631 2.338456 23 O 3.500427 3.489302 2.498057 2.948360 3.494075 6 7 8 9 10 6 H 0.000000 7 H 2.931799 0.000000 8 H 2.336776 1.759249 0.000000 9 C 3.475435 3.356711 3.963819 0.000000 10 H 4.312728 4.423852 4.913210 1.094366 0.000000 11 C 3.963813 2.758202 3.475435 1.554787 2.209912 12 H 4.913207 3.740301 4.312726 2.209911 2.370789 13 H 4.173346 2.512733 2.500116 3.491392 4.180488 14 H 2.500113 4.190685 4.173345 2.181810 2.479463 15 C 3.280237 3.433218 2.762203 2.846979 3.266233 16 H 4.135945 4.245737 3.338178 3.854007 4.128020 17 C 2.762206 3.865239 3.280233 2.454102 2.737254 18 H 3.338186 4.902299 4.135944 3.299412 3.315294 19 O 3.947462 3.494098 4.575430 1.427778 2.038923 20 C 4.356795 2.870574 4.356804 2.313957 3.096414 21 H 5.406283 3.831374 5.406291 3.158163 3.709739 22 H 3.941503 2.338478 3.941517 2.932131 3.879246 23 O 4.575416 2.611016 3.947459 2.366340 3.096316 11 12 13 14 15 11 C 0.000000 12 H 1.094366 0.000000 13 H 2.181808 2.479458 0.000000 14 H 3.491390 4.180491 4.778480 0.000000 15 C 2.454102 2.737256 2.184444 3.342557 0.000000 16 H 3.299415 3.315301 2.509979 4.300335 1.086887 17 C 2.846980 3.266238 3.342557 2.184444 1.339525 18 H 3.854006 4.128023 4.300335 2.509979 2.144595 19 O 2.366340 3.096311 4.338261 2.806434 4.145293 20 C 2.313957 3.096411 3.939398 3.939393 4.468354 21 H 3.158162 3.709735 4.815923 4.815920 5.467316 22 H 2.932132 3.879245 4.093717 4.093705 4.718937 23 O 1.427778 2.038923 2.806433 4.338255 3.757054 16 17 18 19 20 16 H 0.000000 17 C 2.144595 0.000000 18 H 2.551625 1.086887 0.000000 19 O 5.183084 3.757055 4.584779 0.000000 20 C 5.449097 4.468353 5.449094 1.412892 0.000000 21 H 6.413782 5.467316 6.413779 2.052003 1.096788 22 H 5.717533 4.718934 5.717529 2.074212 1.102461 23 O 4.584782 4.145291 5.183081 2.290355 1.412892 21 22 23 21 H 0.000000 22 H 1.795211 0.000000 23 O 2.052003 2.074211 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 -0.701865 0.777199 1.433596 2 6 0 -0.797377 1.295643 -0.028366 3 6 0 -0.797384 -1.295641 -0.028392 4 6 0 -0.701873 -0.777230 1.433581 5 1 0 0.206992 1.176917 1.895015 6 1 0 -1.548721 1.168370 2.006174 7 1 0 0.206979 -1.176966 1.894996 8 1 0 -1.548735 -1.168406 2.006147 9 6 0 0.428592 0.777401 -0.825085 10 1 0 0.401861 1.185410 -1.840196 11 6 0 0.428589 -0.777386 -0.825096 12 1 0 0.401861 -1.185379 -1.840214 13 1 0 -0.821529 -2.389238 -0.050870 14 1 0 -0.821518 2.389242 -0.050818 15 6 0 -2.018228 -0.669751 -0.669798 16 1 0 -2.823198 -1.275795 -1.077299 17 6 0 -2.018225 0.669773 -0.669784 18 1 0 -2.823190 1.275830 -1.077277 19 8 0 1.685668 1.145178 -0.256710 20 6 0 2.289922 -0.000005 0.308710 21 1 0 3.358436 -0.000006 0.061281 22 1 0 2.167205 -0.000010 1.404320 23 8 0 1.685661 -1.145177 -0.256722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111685 1.1810648 1.0822784 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.326332340681 1.468692887493 2.709104129070 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 -1.326332340681 1.468692887493 2.709104129070 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 -1.326332340681 1.468692887493 2.709104129070 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.326332340681 1.468692887493 2.709104129070 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.506823242539 2.448410855685 -0.053603608088 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 -1.506823242539 2.448410855685 -0.053603608088 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 -1.506823242539 2.448410855685 -0.053603608088 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.506823242539 2.448410855685 -0.053603608088 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506836648347 -2.448405736069 -0.053652215941 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 -1.506836648347 -2.448405736069 -0.053652215941 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 -1.506836648347 -2.448405736069 -0.053652215941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506836648347 -2.448405736069 -0.053652215941 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.326346894944 -1.468752486742 2.709075831476 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 -1.326346894944 -1.468752486742 2.709075831476 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 -1.326346894944 -1.468752486742 2.709075831476 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.326346894944 -1.468752486742 2.709075831476 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.391157959462 2.224050457449 3.581060073262 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 0.391157959462 2.224050457449 3.581060073262 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.926658794536 2.207899901996 3.791119017120 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 -2.926658794536 2.207899901996 3.791119017120 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.391132999423 -2.224143537337 3.581024293968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.391132999423 -2.224143537337 3.581024293968 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.926684414436 -2.207967622766 3.791068571108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.926684414436 -2.207967622766 3.791068571108 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 0.809921751561 1.469075255338 -1.559184754284 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 0.809921751561 1.469075255338 -1.559184754284 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 0.809921751561 1.469075255338 -1.559184754284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 0.809921751561 1.469075255338 -1.559184754284 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.759406562931 2.240100835468 -3.477466244139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.759406562931 2.240100835468 -3.477466244139 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.809916362866 -1.469046949428 -1.559206288695 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 0.809916362866 -1.469046949428 -1.559206288695 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 0.809916362866 -1.469046949428 -1.559206288695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.809916362866 -1.469046949428 -1.559206288695 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.759406438361 -2.240041469378 -3.477500897856 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 0.759406438361 -2.240041469378 -3.477500897856 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.552464291126 -4.515005906826 -0.096131196932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.552464291126 -4.515005906826 -0.096131196932 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.552444127999 4.515012452407 -0.096032410306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.552444127999 4.515012452407 -0.096032410306 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.813897298447 -1.265646327729 -1.265735660627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.813897298447 -1.265646327729 -1.265735660627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.813897298447 -1.265646327729 -1.265735660627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.813897298447 -1.265646327729 -1.265735660627 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.335071861847 -2.410903275321 -2.035800223287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.335071861847 -2.410903275321 -2.035800223287 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.813892277601 1.265688477615 -1.265707490969 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.813892277601 1.265688477615 -1.265707490969 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.813892277601 1.265688477615 -1.265707490969 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.813892277601 1.265688477615 -1.265707490969 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.335055572405 2.410969467584 -2.035758140907 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 -5.335055572405 2.410969467584 -2.035758140907 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.185451763363 2.164072738503 -0.485111714209 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 3.185451763363 2.164072738503 -0.485111714209 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 3.185451763363 2.164072738503 -0.485111714209 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.185451763363 2.164072738503 -0.485111714209 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 4.327324820280 -0.000008807658 0.583376924330 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 4.327324820280 -0.000008807658 0.583376924330 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 4.327324820280 -0.000008807658 0.583376924330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 4.327324820280 -0.000008807658 0.583376924330 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 6.346523634257 -0.000011682066 0.115805021483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 6.346523634257 -0.000011682066 0.115805021483 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 4.095424206680 -0.000018704188 2.653780234523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 4.095424206680 -0.000018704188 2.653780234523 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.185438470180 -2.164070729510 -0.485134447750 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.185438470180 -2.164070729510 -0.485134447750 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.185438470180 -2.164070729510 -0.485134447750 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.185438470180 -2.164070729510 -0.485134447750 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8640077582 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\Product exo\b3lyp exo.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) = -500.584880008 A.U. after 1 cycles NFock= 1 Conv=0.47D-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= 7.58D+01 3.97D+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= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-13 5.55D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18257 Alpha occ. eigenvalues -- -10.18238 -1.08210 -0.99187 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61843 -0.59222 Alpha occ. eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43792 -0.43330 -0.40529 -0.40502 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35190 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30710 -0.29991 -0.26214 -0.26132 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01203 0.08131 0.10156 0.10908 0.13076 Alpha virt. eigenvalues -- 0.13596 0.14070 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17326 0.17615 0.20195 0.20532 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22371 0.22762 0.23995 0.24671 Alpha virt. eigenvalues -- 0.25526 0.28060 0.31711 0.34533 0.39853 Alpha virt. eigenvalues -- 0.42239 0.48771 0.50025 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55192 0.55507 0.56424 0.59583 0.59594 Alpha virt. eigenvalues -- 0.61135 0.62248 0.63529 0.64069 0.66717 Alpha virt. eigenvalues -- 0.67519 0.67874 0.71089 0.71145 0.76820 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81104 0.82511 0.83162 Alpha virt. eigenvalues -- 0.84536 0.84833 0.85255 0.86464 0.86754 Alpha virt. eigenvalues -- 0.88029 0.89910 0.91605 0.92077 0.93391 Alpha virt. eigenvalues -- 0.94085 0.94859 0.96370 1.02693 1.03184 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11227 1.16021 1.17472 Alpha virt. eigenvalues -- 1.19813 1.21363 1.25613 1.30464 1.33026 Alpha virt. eigenvalues -- 1.37317 1.39221 1.48506 1.48911 1.53247 Alpha virt. eigenvalues -- 1.58343 1.60917 1.62644 1.63876 1.67129 Alpha virt. eigenvalues -- 1.69921 1.71233 1.74337 1.76611 1.77159 Alpha virt. eigenvalues -- 1.78107 1.83570 1.83735 1.87134 1.90599 Alpha virt. eigenvalues -- 1.92560 1.93271 1.99695 2.01072 2.01489 Alpha virt. eigenvalues -- 2.02191 2.05157 2.05678 2.07281 2.09654 Alpha virt. eigenvalues -- 2.12502 2.12987 2.18753 2.21056 2.21607 Alpha virt. eigenvalues -- 2.24431 2.26281 2.31052 2.36652 2.37333 Alpha virt. eigenvalues -- 2.39139 2.41218 2.44113 2.46297 2.46832 Alpha virt. eigenvalues -- 2.48841 2.54483 2.57271 2.62353 2.67004 Alpha virt. eigenvalues -- 2.67646 2.69544 2.70683 2.72707 2.77732 Alpha virt. eigenvalues -- 2.82088 2.82570 2.86904 2.89880 2.92687 Alpha virt. eigenvalues -- 2.99080 3.15563 4.01832 4.17460 4.21425 Alpha virt. eigenvalues -- 4.26814 4.27423 4.41464 4.42814 4.56025 Alpha virt. eigenvalues -- 4.56470 4.71288 5.03159 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 2 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 3 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 4 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 5 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 6 3S -0.00012 0.00038 0.00102 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3PX 0.00081 -0.00079 0.00440 0.00312 -0.00106 182 3PY 0.02257 0.00709 -0.00002 0.00609 0.00064 183 3PZ 0.00197 0.00227 0.00903 0.00952 0.00130 184 4XX 0.00010 -0.00041 -0.00033 -0.00015 0.00004 185 4YY 0.00292 0.00090 0.00012 0.00081 0.00000 186 4ZZ 0.00058 0.00016 0.00041 -0.00019 -0.00004 187 4XY 0.00025 0.00015 0.00004 0.00009 0.00000 188 4XZ 0.00002 0.00006 -0.00001 0.00002 0.00000 189 4YZ 0.00029 0.00012 0.00005 0.00027 0.00001 166 167 168 169 170 166 4YY 0.00365 167 4ZZ -0.00054 0.00373 168 4XY 0.00000 0.00000 0.00264 169 4XZ 0.00000 0.00000 0.00000 0.00101 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 171 21 H 1S -0.00138 -0.00150 0.00000 0.00098 0.00000 172 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 173 22 H 1S -0.00152 0.00953 0.00000 0.00017 0.00000 174 2S -0.00374 0.01138 0.00000 0.00000 0.00000 175 23 O 1S -0.00009 0.00001 -0.00005 -0.00001 -0.00006 176 2S 0.00210 -0.00022 0.00104 0.00021 0.00116 177 2PX 0.00158 0.00019 -0.00009 0.00000 0.00135 178 2PY -0.00054 -0.00003 0.00250 0.00095 0.00243 179 2PZ 0.00171 0.00011 0.00143 -0.00001 -0.00005 180 3S 0.00644 -0.00154 0.00072 0.00008 0.00094 181 3PX 0.00193 0.00097 0.00053 -0.00002 0.00087 182 3PY -0.00101 0.00000 0.00098 0.00059 0.00099 183 3PZ 0.00254 -0.00137 0.00093 0.00017 0.00099 184 4XX -0.00013 -0.00003 0.00000 0.00000 -0.00004 185 4YY -0.00007 0.00001 0.00013 0.00014 0.00017 186 4ZZ -0.00005 0.00003 -0.00003 0.00000 0.00000 187 4XY 0.00010 0.00000 0.00000 0.00000 0.00005 188 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00010 0.00000 0.00012 0.00000 0.00001 171 172 173 174 175 171 21 H 1S 0.22416 172 2S 0.11528 0.16260 173 22 H 1S -0.00073 -0.01173 0.22505 174 2S -0.01325 -0.04757 0.12839 0.21949 175 23 O 1S 0.00000 0.00008 0.00000 0.00003 2.07575 176 2S -0.00007 -0.00144 -0.00004 -0.00040 -0.04131 177 2PX -0.00022 -0.00474 0.00002 0.00081 0.00000 178 2PY -0.00004 -0.00110 -0.00003 -0.00088 0.00000 179 2PZ 0.00002 0.00071 -0.00027 -0.00828 0.00000 180 3S -0.00192 -0.00377 -0.00177 -0.00421 -0.04183 181 3PX -0.00462 -0.01771 0.00055 0.00396 0.00000 182 3PY -0.00032 -0.00270 -0.00058 -0.00298 0.00000 183 3PZ 0.00062 0.00321 -0.00660 -0.03299 0.00000 184 4XX 0.00012 0.00088 -0.00001 -0.00028 -0.00054 185 4YY 0.00000 -0.00030 0.00000 -0.00010 -0.00042 186 4ZZ -0.00001 -0.00025 0.00008 0.00065 -0.00042 187 4XY 0.00004 -0.00003 0.00000 0.00001 0.00000 188 4XZ 0.00000 -0.00001 0.00002 0.00007 0.00000 189 4YZ 0.00000 0.00001 0.00002 -0.00019 0.00000 176 177 178 179 180 176 2S 0.49705 177 2PX 0.00000 0.60707 178 2PY 0.00000 0.00000 0.66105 179 2PZ 0.00000 0.00000 0.00000 0.76255 180 3S 0.45750 0.00000 0.00000 0.00000 0.78392 181 3PX 0.00000 0.18553 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21356 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25779 0.00000 184 4XX -0.00060 0.00000 0.00000 0.00000 -0.00173 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01357 186 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23653 182 3PY 0.00000 0.27757 183 3PZ 0.00000 0.00000 0.35367 184 4XX 0.00000 0.00000 0.00000 0.00107 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00000 0.00151 188 4XZ 0.00000 0.00000 0.00050 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68035 3 2PX 0.72679 4 2PY 0.68425 5 2PZ 0.68605 6 3S 0.59554 7 3PX 0.33937 8 3PY 0.27158 9 3PZ 0.27921 10 4XX 0.00594 11 4YY -0.00231 12 4ZZ -0.00198 13 4XY 0.00707 14 4XZ 0.00964 15 4YZ 0.00715 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68967 19 2PY 0.72279 20 2PZ 0.68571 21 3S 0.59376 22 3PX 0.22732 23 3PY 0.29307 24 3PZ 0.23821 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00443 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68967 34 2PY 0.72279 35 2PZ 0.68571 36 3S 0.59376 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23821 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72679 49 2PY 0.68425 50 2PZ 0.68605 51 3S 0.59554 52 3PX 0.33937 53 3PY 0.27158 54 3PZ 0.27921 55 4XX 0.00594 56 4YY -0.00231 57 4ZZ -0.00198 58 4XY 0.00707 59 4XZ 0.00964 60 4YZ 0.00715 61 5 H 1S 0.53029 62 2S 0.31908 63 6 H 1S 0.53166 64 2S 0.32674 65 7 H 1S 0.53029 66 2S 0.31908 67 8 H 1S 0.53166 68 2S 0.32674 69 9 C 1S 1.99263 70 2S 0.69812 71 2PX 0.60448 72 2PY 0.70700 73 2PZ 0.71237 74 3S 0.48222 75 3PX 0.13464 76 3PY 0.23685 77 3PZ 0.25908 78 4XX 0.00561 79 4YY -0.00071 80 4ZZ 0.00763 81 4XY 0.01051 82 4XZ 0.01487 83 4YZ 0.00796 84 10 H 1S 0.53954 85 2S 0.31928 86 11 C 1S 1.99263 87 2S 0.69812 88 2PX 0.60448 89 2PY 0.70700 90 2PZ 0.71237 91 3S 0.48222 92 3PX 0.13464 93 3PY 0.23685 94 3PZ 0.25908 95 4XX 0.00561 96 4YY -0.00071 97 4ZZ 0.00763 98 4XY 0.01051 99 4XZ 0.01487 100 4YZ 0.00796 101 12 H 1S 0.53954 102 2S 0.31928 103 13 H 1S 0.53498 104 2S 0.33526 105 14 H 1S 0.53498 106 2S 0.33526 107 15 C 1S 1.99207 108 2S 0.70481 109 2PX 0.68835 110 2PY 0.76739 111 2PZ 0.60149 112 3S 0.52873 113 3PX 0.24981 114 3PY 0.19742 115 3PZ 0.37917 116 4XX 0.00054 117 4YY 0.00282 118 4ZZ -0.01855 119 4XY 0.01249 120 4XZ 0.00419 121 4YZ 0.00742 122 16 H 1S 0.53036 123 2S 0.33893 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68835 127 2PY 0.76739 128 2PZ 0.60149 129 3S 0.52873 130 3PX 0.24981 131 3PY 0.19742 132 3PZ 0.37917 133 4XX 0.00054 134 4YY 0.00282 135 4ZZ -0.01855 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00742 139 18 H 1S 0.53036 140 2S 0.33893 141 19 O 1S 1.99233 142 2S 0.89298 143 2PX 0.89259 144 2PY 0.95947 145 2PZ 1.06550 146 3S 1.02010 147 3PX 0.48936 148 3PY 0.56362 149 3PZ 0.62272 150 4XX 0.00514 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 C 1S 1.99196 157 2S 0.70812 158 2PX 0.72355 159 2PY 0.54055 160 2PZ 0.72443 161 3S 0.44563 162 3PX 0.23851 163 3PY 0.10399 164 3PZ 0.23899 165 4XX 0.01352 166 4YY 0.00481 167 4ZZ 0.01367 168 4XY 0.01892 169 4XZ 0.00673 170 4YZ 0.02046 171 21 H 1S 0.54161 172 2S 0.31445 173 22 H 1S 0.54355 174 2S 0.33668 175 23 O 1S 1.99233 176 2S 0.89298 177 2PX 0.89259 178 2PY 0.95947 179 2PZ 1.06550 180 3S 1.02010 181 3PX 0.48936 182 3PY 0.56362 183 3PZ 0.62271 184 4XX 0.00514 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086312 0.345631 -0.039855 0.357700 0.362093 0.368598 2 C 0.345631 5.070714 0.009569 -0.039855 -0.033527 -0.030477 3 C -0.039855 0.009569 5.070713 0.345632 0.001505 0.001614 4 C 0.357700 -0.039855 0.345632 5.086310 -0.032823 -0.030339 5 H 0.362093 -0.033527 0.001505 -0.032823 0.587428 -0.035727 6 H 0.368598 -0.030477 0.001614 -0.030339 -0.035727 0.591212 7 H -0.032822 0.001505 -0.033527 0.362093 -0.010007 0.004165 8 H -0.030339 0.001614 -0.030477 0.368598 0.004165 -0.010653 9 C -0.025779 0.347101 -0.048226 -0.024572 -0.009886 0.004508 10 H 0.006122 -0.063451 0.003268 0.000110 0.000254 -0.000159 11 C -0.024573 -0.048226 0.347101 -0.025779 0.002525 0.000200 12 H 0.000110 0.003268 -0.063451 0.006122 -0.000040 0.000008 13 H 0.005163 -0.000012 0.370077 -0.040582 -0.000134 -0.000145 14 H -0.040582 0.370077 -0.000012 0.005163 -0.001201 -0.002394 15 C -0.033383 -0.051469 0.345802 -0.025707 0.000880 0.002124 16 H -0.000176 0.005508 -0.041999 0.003486 0.000019 -0.000003 17 C -0.025707 0.345801 -0.051470 -0.033382 0.005136 -0.004803 18 H 0.003487 -0.041999 0.005508 -0.000176 -0.000181 0.000493 19 O -0.001622 -0.045184 -0.001099 0.000880 0.009452 0.000157 20 C 0.000598 0.001064 0.001064 0.000598 -0.000483 0.000016 21 H 0.000148 -0.000425 -0.000425 0.000148 0.000120 -0.000002 22 H -0.001133 0.002683 0.002683 -0.001133 0.000188 0.000022 23 O 0.000880 -0.001099 -0.045184 -0.001622 -0.000388 -0.000019 7 8 9 10 11 12 1 C -0.032822 -0.030339 -0.025779 0.006122 -0.024573 0.000110 2 C 0.001505 0.001614 0.347101 -0.063451 -0.048226 0.003268 3 C -0.033527 -0.030477 -0.048226 0.003268 0.347101 -0.063451 4 C 0.362093 0.368598 -0.024572 0.000110 -0.025779 0.006122 5 H -0.010007 0.004165 -0.009886 0.000254 0.002525 -0.000040 6 H 0.004165 -0.010653 0.004508 -0.000159 0.000200 0.000008 7 H 0.587428 -0.035728 0.002525 -0.000040 -0.009886 0.000254 8 H -0.035728 0.591212 0.000200 0.000008 0.004508 -0.000159 9 C 0.002525 0.000200 4.895973 0.375349 0.330842 -0.036487 10 H -0.000040 0.000008 0.375349 0.615078 -0.036487 -0.006021 11 C -0.009886 0.004508 0.330842 -0.036487 4.895976 0.375348 12 H 0.000254 -0.000159 -0.036487 -0.006021 0.375348 0.615078 13 H -0.001201 -0.002393 0.005517 -0.000168 -0.036976 -0.004992 14 H -0.000134 -0.000145 -0.036976 -0.004992 0.005517 -0.000168 15 C 0.005136 -0.004803 -0.017413 0.001586 -0.033698 0.002433 16 H -0.000181 0.000493 0.000008 0.000010 0.002219 0.000335 17 C 0.000880 0.002124 -0.033699 0.002433 -0.017414 0.001586 18 H 0.000019 -0.000003 0.002219 0.000335 0.000008 0.000010 19 O -0.000388 -0.000019 0.227065 -0.042449 -0.032029 0.002698 20 C -0.000483 0.000016 -0.057815 0.005700 -0.057815 0.005700 21 H 0.000120 -0.000002 0.002840 0.000245 0.002840 0.000245 22 H 0.000188 0.000022 0.002000 -0.000609 0.002000 -0.000609 23 O 0.009452 0.000157 -0.032029 0.002698 0.227065 -0.042449 13 14 15 16 17 18 1 C 0.005163 -0.040582 -0.033383 -0.000176 -0.025707 0.003487 2 C -0.000012 0.370077 -0.051469 0.005508 0.345801 -0.041999 3 C 0.370077 -0.000012 0.345802 -0.041999 -0.051470 0.005508 4 C -0.040582 0.005163 -0.025707 0.003486 -0.033382 -0.000176 5 H -0.000134 -0.001201 0.000880 0.000019 0.005136 -0.000181 6 H -0.000145 -0.002394 0.002124 -0.000003 -0.004803 0.000493 7 H -0.001201 -0.000134 0.005136 -0.000181 0.000880 0.000019 8 H -0.002393 -0.000145 -0.004803 0.000493 0.002124 -0.000003 9 C 0.005517 -0.036976 -0.017413 0.000008 -0.033699 0.002219 10 H -0.000168 -0.004992 0.001586 0.000010 0.002433 0.000335 11 C -0.036976 0.005517 -0.033698 0.002219 -0.017414 0.000008 12 H -0.004992 -0.000168 0.002433 0.000335 0.001586 0.000010 13 H 0.610155 0.000000 -0.035312 -0.005887 0.006781 -0.000131 14 H 0.000000 0.610155 0.006781 -0.000131 -0.035312 -0.005887 15 C -0.035312 0.006781 4.978389 0.366286 0.654528 -0.047075 16 H -0.005887 -0.000131 0.366286 0.593007 -0.047075 -0.006583 17 C 0.006781 -0.035312 0.654528 -0.047075 4.978388 0.366286 18 H -0.000131 -0.005887 -0.047075 -0.006583 0.366286 0.593008 19 O -0.000074 0.000842 0.000847 0.000003 0.002476 -0.000051 20 C -0.000361 -0.000361 -0.000127 0.000001 -0.000127 0.000001 21 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 22 H 0.000073 0.000073 -0.000110 0.000000 -0.000110 0.000000 23 O 0.000842 -0.000074 0.002476 -0.000051 0.000847 0.000003 19 20 21 22 23 1 C -0.001622 0.000598 0.000148 -0.001133 0.000880 2 C -0.045184 0.001064 -0.000425 0.002683 -0.001099 3 C -0.001099 0.001064 -0.000425 0.002683 -0.045184 4 C 0.000880 0.000598 0.000148 -0.001133 -0.001622 5 H 0.009452 -0.000483 0.000120 0.000188 -0.000388 6 H 0.000157 0.000016 -0.000002 0.000022 -0.000019 7 H -0.000388 -0.000483 0.000120 0.000188 0.009452 8 H -0.000019 0.000016 -0.000002 0.000022 0.000157 9 C 0.227065 -0.057815 0.002840 0.002000 -0.032029 10 H -0.042449 0.005700 0.000245 -0.000609 0.002698 11 C -0.032029 -0.057815 0.002840 0.002000 0.227065 12 H 0.002698 0.005700 0.000245 -0.000609 -0.042449 13 H -0.000074 -0.000361 -0.000002 0.000073 0.000842 14 H 0.000842 -0.000361 -0.000002 0.000073 -0.000074 15 C 0.000847 -0.000127 0.000015 -0.000110 0.002476 16 H 0.000003 0.000001 0.000000 0.000000 -0.000051 17 C 0.002476 -0.000127 0.000015 -0.000110 0.000847 18 H -0.000051 0.000001 0.000000 0.000000 0.000003 19 O 8.257499 0.264095 -0.033547 -0.053380 -0.048481 20 C 0.264095 4.642484 0.373251 0.352739 0.264095 21 H -0.033547 0.373251 0.617312 -0.073289 -0.033547 22 H -0.053380 0.352739 -0.073289 0.701313 -0.053380 23 O -0.048481 0.264095 -0.033547 -0.053380 8.257498 Mulliken charges: 1 1 C -0.280873 2 C -0.148813 3 C -0.148813 4 C -0.280872 5 H 0.150632 6 H 0.141603 7 H 0.150632 8 H 0.141603 9 C 0.126734 10 H 0.141181 11 C 0.126734 12 H 0.141181 13 H 0.129764 14 H 0.129764 15 C -0.118182 16 H 0.130710 17 C -0.118180 18 H 0.130710 19 O -0.507690 20 C 0.206152 21 H 0.143944 22 H 0.119768 23 O -0.507689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011363 2 C -0.019049 3 C -0.019049 4 C 0.011364 9 C 0.267916 11 C 0.267915 15 C 0.012528 17 C 0.012529 19 O -0.507690 20 C 0.469864 23 O -0.507689 APT charges: 1 1 C 0.072425 2 C 0.045520 3 C 0.045520 4 C 0.072425 5 H -0.023106 6 H -0.039055 7 H -0.023106 8 H -0.039054 9 C 0.439946 10 H -0.066575 11 C 0.439946 12 H -0.066576 13 H -0.046276 14 H -0.046276 15 C -0.029064 16 H 0.006832 17 C -0.029063 18 H 0.006832 19 O -0.690423 20 C 0.840230 21 H -0.075424 22 H -0.105258 23 O -0.690423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010264 2 C -0.000756 3 C -0.000756 4 C 0.010265 9 C 0.373371 11 C 0.373370 15 C -0.022232 17 C -0.022230 19 O -0.690423 20 C 0.659549 23 O -0.690423 Electronic spatial extent (au): = 1323.7826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3918 Y= 0.0000 Z= 0.1112 Tot= 1.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4550 YY= -66.6843 ZZ= -63.5008 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4250 YY= -1.8043 ZZ= 1.3792 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0776 YYY= 0.0001 ZZZ= -2.8457 XYY= -8.7963 XXY= -0.0001 XXZ= 1.6121 XZZ= 5.9677 YZZ= 0.0000 YYZ= -2.2157 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4127 YYYY= -446.1855 ZZZZ= -383.2925 XXXY= -0.0003 XXXZ= 18.3764 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -7.7268 ZZZY= 0.0001 XXYY= -234.1471 XXZZ= -209.5678 YYZZ= -135.8171 XXYZ= -0.0001 YYXZ= 4.1044 ZZXY= 0.0001 N-N= 6.768640077582D+02 E-N=-2.518921114677D+03 KE= 4.960159315596D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151868 29.025960 2 O -19.151863 29.025942 3 O -10.276340 15.888576 4 O -10.237932 15.886699 5 O -10.237748 15.895165 6 O -10.192114 15.895088 7 O -10.192086 15.885739 8 O -10.185277 15.874783 9 O -10.184434 15.888907 10 O -10.182565 15.882782 11 O -10.182382 15.889136 12 O -1.082096 2.272802 13 O -0.991866 2.735883 14 O -0.862655 1.369827 15 O -0.752331 1.585629 16 O -0.749532 1.504877 17 O -0.741179 1.508570 18 O -0.641645 1.710591 19 O -0.618426 1.580710 20 O -0.592224 1.504929 21 O -0.587783 1.481413 22 O -0.527920 1.019468 23 O -0.509602 1.090770 24 O -0.497671 1.537295 25 O -0.485239 1.472806 26 O -0.448400 1.147878 27 O -0.437925 1.530358 28 O -0.433304 1.391351 29 O -0.405290 1.380350 30 O -0.405018 1.341619 31 O -0.394978 1.177364 32 O -0.386036 1.201150 33 O -0.376013 1.489397 34 O -0.351895 1.595637 35 O -0.336024 2.231316 36 O -0.323661 1.653724 37 O -0.307095 1.458059 38 O -0.299914 1.564449 39 O -0.262142 2.081622 40 O -0.261324 1.600488 41 O -0.237762 1.748856 42 V 0.012026 1.420231 43 V 0.081312 0.928736 44 V 0.101555 1.055354 45 V 0.109084 0.991261 46 V 0.130756 1.878095 47 V 0.135957 1.148944 48 V 0.140699 1.552973 49 V 0.144970 1.063400 50 V 0.154705 1.194242 51 V 0.171902 1.350698 52 V 0.173260 1.566486 53 V 0.176147 1.276464 54 V 0.201951 1.733974 55 V 0.205323 1.205641 56 V 0.210609 1.595923 57 V 0.220324 1.669341 58 V 0.223707 1.688262 59 V 0.227625 1.185894 60 V 0.239951 1.565185 61 V 0.246712 1.892397 62 V 0.255256 1.660675 63 V 0.280603 1.671717 64 V 0.317106 2.497721 65 V 0.345329 1.893853 66 V 0.398533 2.187995 67 V 0.422388 2.114248 68 V 0.487705 1.683449 69 V 0.500245 1.875540 70 V 0.516276 1.797648 71 V 0.538517 1.936070 72 V 0.551925 2.648161 73 V 0.555066 2.023327 74 V 0.564239 2.297700 75 V 0.595828 2.315321 76 V 0.595945 2.436802 77 V 0.611349 2.341799 78 V 0.622480 2.206303 79 V 0.635293 2.521513 80 V 0.640685 2.283603 81 V 0.667167 2.360156 82 V 0.675193 2.460811 83 V 0.678740 2.701872 84 V 0.710890 2.371063 85 V 0.711446 2.257872 86 V 0.768198 2.208596 87 V 0.784707 2.153939 88 V 0.807901 2.692799 89 V 0.811040 2.248464 90 V 0.825109 2.395578 91 V 0.831619 2.609946 92 V 0.845358 2.781353 93 V 0.848330 2.795740 94 V 0.852546 2.492048 95 V 0.864635 2.688433 96 V 0.867544 2.607057 97 V 0.880287 2.586222 98 V 0.899097 2.533466 99 V 0.916047 2.689504 100 V 0.920768 2.403057 101 V 0.933905 2.519185 102 V 0.940851 2.863637 103 V 0.948592 2.797782 104 V 0.963695 2.539130 105 V 1.026927 2.599315 106 V 1.031837 2.802053 107 V 1.087909 2.313170 108 V 1.106456 2.872832 109 V 1.112267 3.112573 110 V 1.160209 2.386294 111 V 1.174724 2.557529 112 V 1.198129 2.562651 113 V 1.213626 2.288389 114 V 1.256127 2.482665 115 V 1.304639 2.609467 116 V 1.330257 2.550497 117 V 1.373166 2.938714 118 V 1.392215 2.867709 119 V 1.485059 2.626474 120 V 1.489111 2.678624 121 V 1.532472 2.725964 122 V 1.583429 2.743552 123 V 1.609171 2.759362 124 V 1.626439 2.899255 125 V 1.638759 2.834820 126 V 1.671295 2.897608 127 V 1.699208 2.985463 128 V 1.712332 3.009059 129 V 1.743366 2.988819 130 V 1.766111 3.037286 131 V 1.771586 3.108009 132 V 1.781073 3.047400 133 V 1.835699 3.347831 134 V 1.837347 3.057647 135 V 1.871340 3.326580 136 V 1.905994 3.274067 137 V 1.925604 3.387075 138 V 1.932709 3.290476 139 V 1.996952 3.539465 140 V 2.010715 3.861624 141 V 2.014894 3.693465 142 V 2.021914 3.390842 143 V 2.051570 3.636916 144 V 2.056782 3.503269 145 V 2.072811 3.515886 146 V 2.096545 3.527808 147 V 2.125016 3.542453 148 V 2.129867 3.630634 149 V 2.187532 3.452631 150 V 2.210559 3.741711 151 V 2.216068 3.872561 152 V 2.244314 3.804840 153 V 2.262807 3.674987 154 V 2.310523 3.760547 155 V 2.366518 3.767609 156 V 2.373332 3.814523 157 V 2.391390 3.785654 158 V 2.412184 3.733449 159 V 2.441127 4.009444 160 V 2.462972 3.893170 161 V 2.468322 3.931896 162 V 2.488409 3.944738 163 V 2.544832 3.988388 164 V 2.572710 4.036512 165 V 2.623526 4.312576 166 V 2.670038 4.163141 167 V 2.676460 4.200093 168 V 2.695439 4.183588 169 V 2.706834 4.236213 170 V 2.727072 4.238443 171 V 2.777315 4.474796 172 V 2.820879 4.339597 173 V 2.825696 4.374246 174 V 2.869038 4.648094 175 V 2.898803 4.626007 176 V 2.926869 4.663882 177 V 2.990798 4.591320 178 V 3.155626 5.126500 179 V 4.018325 10.852891 180 V 4.174604 10.154193 181 V 4.214252 10.610176 182 V 4.268143 10.215414 183 V 4.274233 10.388371 184 V 4.414641 10.638596 185 V 4.428138 10.559192 186 V 4.560248 10.555393 187 V 4.564700 10.636769 188 V 4.712877 11.132802 189 V 5.031585 12.108093 Total kinetic energy from orbitals= 4.960159315596D+02 Exact polarizability: 96.202 0.000 87.405 6.491 0.000 78.989 Approx polarizability: 131.458 0.000 142.589 10.746 0.000 114.209 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 --- -8.0546 -0.0010 -0.0010 -0.0010 0.9335 5.1181 Low frequencies --- 109.8063 161.1035 236.5098 Diagonal vibrational polarizability: 12.0356594 3.4800173 9.7020715 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 -- 109.8012 161.1023 236.5090 Red. masses -- 5.2669 2.3078 4.1914 Frc consts -- 0.0374 0.0353 0.1381 IR Inten -- 0.0531 7.8310 4.4707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 2 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 5 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 6 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 7 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 8 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 10 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 11 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 12 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 13 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 14 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 15 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 16 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 17 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 18 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 19 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 20 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 21 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 22 1 0.00 -0.42 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 23 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 4 5 6 A A A Frequencies -- 250.2149 349.9198 367.0304 Red. masses -- 1.8132 2.4548 4.5042 Frc consts -- 0.0669 0.1771 0.3575 IR Inten -- 0.0733 1.3614 0.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 0.12 0.00 0.06 0.02 0.05 0.02 2 6 0.00 -0.01 -0.01 -0.03 0.00 0.07 -0.09 0.03 0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 0.07 0.09 0.03 -0.04 4 6 -0.17 0.01 0.02 0.12 0.00 0.06 -0.02 0.05 -0.02 5 1 0.36 -0.17 -0.25 0.18 0.01 -0.08 0.10 0.02 -0.09 6 1 0.39 0.21 0.18 0.20 0.00 0.19 0.11 0.07 0.15 7 1 -0.36 -0.17 0.25 0.18 -0.01 -0.08 -0.10 0.02 0.09 8 1 -0.39 0.21 -0.18 0.20 0.00 0.19 -0.11 0.07 -0.15 9 6 -0.01 -0.01 -0.01 -0.07 0.01 0.03 0.05 0.18 0.05 10 1 0.02 -0.02 -0.02 -0.11 0.00 0.03 0.03 0.28 0.09 11 6 0.01 -0.01 0.01 -0.07 -0.01 0.03 -0.05 0.18 -0.05 12 1 -0.02 -0.02 0.02 -0.11 0.00 0.03 -0.03 0.28 -0.09 13 1 0.01 -0.01 0.02 -0.04 0.00 0.09 0.32 0.03 -0.02 14 1 -0.01 -0.01 -0.02 -0.04 0.00 0.09 -0.32 0.03 0.02 15 6 0.01 -0.03 -0.03 0.08 0.00 -0.13 0.03 -0.17 -0.01 16 1 0.03 -0.03 -0.04 0.26 0.00 -0.48 0.08 -0.24 -0.02 17 6 -0.01 -0.03 0.03 0.08 0.00 -0.13 -0.03 -0.17 0.01 18 1 -0.03 -0.03 0.04 0.26 0.00 -0.48 -0.08 -0.24 0.02 19 8 -0.04 0.02 0.05 -0.07 0.00 0.00 0.21 -0.03 -0.08 20 6 0.00 0.02 0.00 -0.07 0.00 -0.01 0.00 -0.12 0.00 21 1 0.00 0.06 0.00 -0.07 0.00 -0.02 0.00 -0.31 0.00 22 1 0.00 -0.03 0.00 -0.06 0.00 -0.01 0.00 -0.04 0.00 23 8 0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 -0.03 0.08 7 8 9 A A A Frequencies -- 397.2827 489.2308 584.4376 Red. masses -- 4.5433 4.1548 4.1207 Frc consts -- 0.4225 0.5859 0.8293 IR Inten -- 0.4103 1.9242 0.3575 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 0.03 0.09 0.03 2 6 0.10 -0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 0.02 3 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 4 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 5 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 6 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 7 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 8 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 9 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 10 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 11 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 12 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 13 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 14 1 0.02 -0.04 0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 15 6 -0.14 -0.02 0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 16 1 -0.26 0.01 0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 17 6 0.14 -0.02 -0.21 0.20 0.00 0.08 0.09 -0.13 0.18 18 1 0.26 0.01 -0.41 0.13 -0.04 0.16 0.13 0.04 0.35 19 8 0.08 0.09 0.04 -0.17 0.01 0.04 0.06 0.10 0.05 20 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 23 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 10 11 12 A A A Frequencies -- 621.0983 638.8232 717.0487 Red. masses -- 3.7246 5.9237 1.5324 Frc consts -- 0.8466 1.4243 0.4642 IR Inten -- 0.3773 4.0509 37.2632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 2 6 -0.02 0.03 -0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 3 6 0.02 0.03 0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 4 6 0.01 -0.11 0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 5 1 -0.07 -0.04 -0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 6 1 -0.07 -0.09 -0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 7 1 0.07 -0.04 0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 8 1 0.07 -0.09 0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 9 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 10 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 11 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 12 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 13 1 0.02 0.03 -0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 14 1 -0.02 0.03 0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 15 6 0.16 0.06 -0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 16 1 0.31 -0.02 -0.33 -0.03 0.19 0.13 0.30 0.02 -0.59 17 6 -0.16 0.06 0.14 0.14 0.01 0.07 -0.04 0.00 0.12 18 1 -0.31 -0.02 0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.59 19 8 0.04 0.02 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 20 6 0.00 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 21 1 0.00 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 22 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 23 8 -0.04 0.02 -0.02 0.02 0.00 -0.03 0.01 0.01 0.01 13 14 15 A A A Frequencies -- 743.5894 793.6654 797.2866 Red. masses -- 9.8961 5.1400 3.9068 Frc consts -- 3.2239 1.9076 1.4632 IR Inten -- 0.2161 5.0697 0.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 2 6 -0.04 0.04 0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 3 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 4 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 5 1 0.01 0.02 0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 6 1 0.02 0.00 0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 7 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 8 1 0.02 0.00 0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 9 6 0.12 0.17 0.00 -0.02 0.20 -0.15 0.03 0.11 -0.18 10 1 0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 11 6 0.12 -0.17 0.00 0.02 0.20 0.15 0.03 -0.11 -0.18 12 1 0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 13 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 14 1 -0.16 0.04 0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 15 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 16 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 17 6 -0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 18 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 19 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 20 6 -0.18 0.00 -0.16 0.00 -0.05 0.00 0.05 0.00 0.04 21 1 -0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 22 1 -0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 0.05 23 8 0.05 -0.48 0.04 0.18 -0.15 0.05 0.02 0.06 0.03 16 17 18 A A A Frequencies -- 832.7655 835.2348 870.3565 Red. masses -- 1.5247 2.6294 2.1885 Frc consts -- 0.6230 1.0808 0.9768 IR Inten -- 7.4390 4.5565 7.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 2 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 3 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 4 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 5 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.04 6 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 7 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.04 8 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 10 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 11 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 12 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 13 1 0.00 -0.05 -0.07 -0.03 0.11 0.14 0.19 -0.02 -0.38 14 1 0.00 0.05 -0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 15 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 16 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 17 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 18 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 19 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 21 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 23 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 952.0717 962.8327 964.1643 Red. masses -- 2.2855 2.4484 1.3991 Frc consts -- 1.2206 1.3373 0.7663 IR Inten -- 16.0670 0.2334 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 -0.01 -0.08 -0.01 0.04 0.01 -0.02 2 6 0.08 0.05 -0.02 0.13 0.11 0.05 0.03 -0.01 0.01 3 6 -0.08 0.05 0.02 0.13 -0.11 0.05 -0.03 -0.01 -0.01 4 6 -0.05 -0.01 0.02 -0.01 0.08 -0.01 -0.04 0.01 0.02 5 1 -0.03 -0.06 0.18 0.06 -0.37 0.10 -0.03 0.01 0.12 6 1 -0.04 0.00 -0.17 0.08 0.07 0.04 -0.05 0.02 -0.15 7 1 0.03 -0.06 -0.18 0.06 0.37 0.10 0.03 0.01 -0.12 8 1 0.04 0.00 0.17 0.08 -0.07 0.04 0.05 0.02 0.15 9 6 0.01 0.00 0.12 0.02 0.01 0.01 -0.02 0.01 0.02 10 1 0.08 0.18 0.19 0.02 -0.02 -0.01 -0.04 0.05 0.03 11 6 -0.01 0.00 -0.12 0.02 -0.01 0.01 0.02 0.01 -0.02 12 1 -0.08 0.18 -0.19 0.02 0.02 -0.01 0.04 0.05 -0.03 13 1 -0.24 0.05 0.02 0.41 -0.12 0.24 -0.10 0.00 -0.04 14 1 0.24 0.05 -0.02 0.41 0.12 0.24 0.10 0.00 0.04 15 6 0.07 -0.02 0.07 -0.14 -0.04 -0.07 0.09 0.00 -0.07 16 1 0.35 -0.21 -0.19 -0.14 -0.05 -0.10 -0.20 -0.08 0.62 17 6 -0.07 -0.02 -0.07 -0.14 0.04 -0.07 -0.09 0.00 0.07 18 1 -0.35 -0.21 0.19 -0.14 0.05 -0.10 0.20 -0.08 -0.62 19 8 0.01 -0.07 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 20 6 0.00 0.16 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 21 1 0.00 0.27 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 0.08 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 23 8 -0.01 -0.07 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.0195 999.5264 1025.0250 Red. masses -- 2.7008 4.8888 4.5646 Frc consts -- 1.5502 2.8777 2.8257 IR Inten -- 37.1995 15.8700 10.7100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 2 6 -0.05 0.08 -0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 3 6 0.05 0.08 0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 4 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 5 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.14 -0.04 6 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 7 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.14 0.04 8 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 9 6 0.09 -0.05 0.04 0.25 0.09 0.12 -0.14 -0.09 0.11 10 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 11 6 -0.09 -0.05 -0.04 0.25 -0.09 0.12 0.14 -0.09 -0.11 12 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 13 1 0.20 0.08 0.12 -0.29 0.02 0.03 -0.11 0.25 0.14 14 1 -0.20 0.08 -0.12 -0.29 -0.02 0.03 0.11 0.25 -0.14 15 6 -0.06 -0.02 -0.11 -0.01 0.01 0.02 -0.09 -0.09 -0.05 16 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 17 6 0.06 -0.02 0.11 -0.01 -0.01 0.02 0.09 -0.09 0.05 18 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 19 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 20 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 21 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.30 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.9023 1052.1851 1066.5639 Red. masses -- 2.4727 2.1508 3.1726 Frc consts -- 1.5453 1.4029 2.1263 IR Inten -- 8.2152 1.1224 11.0287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 -0.12 0.00 0.01 2 6 0.08 -0.05 0.07 -0.01 -0.05 -0.17 0.10 0.00 -0.02 3 6 0.08 0.05 0.07 0.01 -0.05 0.17 -0.10 0.00 0.02 4 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 0.12 0.00 -0.01 5 1 0.03 0.15 -0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 6 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 0.12 0.06 0.33 7 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 8 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 9 6 -0.05 0.10 0.01 -0.06 0.05 0.07 0.17 0.04 0.07 10 1 -0.12 0.41 0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 11 6 -0.05 -0.10 0.01 0.06 0.05 -0.07 -0.17 0.04 -0.07 12 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 13 1 0.05 0.04 0.00 0.02 -0.06 0.54 -0.35 0.01 0.00 14 1 0.05 -0.04 0.00 -0.02 -0.06 -0.54 0.35 0.01 0.00 15 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 16 1 0.06 -0.20 0.06 -0.10 0.18 -0.05 0.10 -0.17 0.11 17 6 -0.04 0.01 -0.03 0.00 0.04 0.03 -0.04 -0.02 0.02 18 1 0.06 0.20 0.06 0.10 0.18 0.05 -0.10 -0.17 -0.11 19 8 0.02 -0.02 0.01 0.00 0.01 -0.02 -0.11 0.04 -0.07 20 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 21 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.07 0.00 22 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.11 0.00 23 8 0.02 0.02 0.01 0.00 0.01 0.02 0.11 0.04 0.07 28 29 30 A A A Frequencies -- 1092.4707 1117.5199 1137.7144 Red. masses -- 2.8524 2.7872 2.2095 Frc consts -- 2.0058 2.0509 1.6850 IR Inten -- 24.1510 12.2538 132.3997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 0.01 2 6 -0.06 0.03 0.16 -0.09 0.01 0.01 -0.02 -0.01 -0.01 3 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 -0.02 0.01 -0.01 4 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 0.01 5 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 -0.01 0.06 -0.06 6 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 -0.02 -0.13 0.06 7 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 -0.01 -0.06 -0.06 8 1 -0.02 0.11 0.08 0.10 -0.12 0.27 -0.02 0.13 0.06 9 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 -0.08 -0.04 -0.02 10 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 -0.02 0.27 0.11 11 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 -0.08 0.04 -0.02 12 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 -0.02 -0.27 0.11 13 1 0.26 -0.04 0.24 0.40 0.00 -0.04 0.29 0.01 -0.15 14 1 0.26 0.04 0.24 -0.40 0.00 0.04 0.29 -0.01 -0.15 15 6 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 16 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 -0.13 0.26 -0.07 17 6 0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 18 1 -0.18 -0.17 0.05 0.03 0.08 0.01 -0.13 -0.26 -0.07 19 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 0.09 -0.03 0.09 20 6 0.02 0.00 -0.01 0.00 -0.09 0.00 -0.07 0.00 -0.19 21 1 0.03 0.00 0.07 0.00 0.05 0.00 0.05 0.00 0.24 22 1 -0.10 0.00 -0.03 0.00 0.11 0.00 -0.41 0.00 -0.22 23 8 -0.04 -0.02 0.00 0.07 0.04 0.05 0.09 0.03 0.09 31 32 33 A A A Frequencies -- 1154.9546 1169.3622 1190.9468 Red. masses -- 1.2846 1.0803 2.0073 Frc consts -- 1.0096 0.8703 1.6774 IR Inten -- 24.6640 7.9250 111.7083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 2 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 3 6 0.01 0.02 -0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 4 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 5 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 0.04 -0.03 6 1 0.00 -0.06 0.04 -0.01 0.34 -0.25 -0.01 0.05 -0.04 7 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 -0.04 -0.03 8 1 0.00 0.06 0.04 -0.01 -0.34 -0.25 -0.01 -0.05 -0.04 9 6 0.02 0.04 0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.04 10 1 -0.04 0.23 0.11 0.06 -0.23 -0.10 0.07 -0.18 -0.08 11 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.04 12 1 -0.04 -0.23 0.11 0.06 0.23 -0.10 0.07 0.18 -0.08 13 1 0.24 0.02 -0.02 -0.15 0.02 0.32 0.00 -0.01 0.09 14 1 0.24 -0.02 -0.02 -0.15 -0.02 0.32 0.00 0.01 0.09 15 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 16 1 -0.22 0.43 -0.14 -0.16 0.30 -0.08 0.05 -0.10 0.04 17 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 18 1 -0.22 -0.43 -0.14 -0.16 -0.30 -0.08 0.05 0.10 0.04 19 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 0.11 0.00 0.02 20 6 -0.02 0.00 0.09 0.01 0.00 -0.03 -0.21 0.00 0.04 21 1 -0.11 0.00 -0.26 0.04 0.00 0.09 -0.36 0.00 -0.62 22 1 0.28 0.00 0.12 -0.09 0.00 -0.04 0.49 0.00 0.13 23 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3398 1218.8191 1268.6820 Red. masses -- 1.2845 1.0611 1.1825 Frc consts -- 1.1050 0.9288 1.1214 IR Inten -- 3.2413 0.0078 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 2 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 3 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 4 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 5 1 -0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 0.40 -0.13 6 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 -0.04 -0.39 0.10 7 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 0.40 0.13 8 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 0.04 -0.39 -0.10 9 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 1 0.06 -0.05 -0.02 -0.02 0.07 0.03 0.05 0.15 0.03 11 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 12 1 0.06 0.05 -0.02 0.02 0.07 -0.03 -0.05 0.15 -0.03 13 1 0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 0.01 0.06 14 1 0.20 0.03 0.31 0.00 0.00 -0.04 0.34 0.01 -0.06 15 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 17 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 18 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 19 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 20 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 21 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 22 1 -0.05 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 23 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1840 1303.4125 1326.1130 Red. masses -- 1.4866 1.6387 1.2615 Frc consts -- 1.4557 1.6402 1.3071 IR Inten -- 2.9718 0.6002 0.2682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 2 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 3 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 4 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 5 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.22 0.15 6 1 0.03 -0.30 0.31 -0.03 0.09 -0.05 0.00 0.21 -0.11 7 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.22 -0.15 8 1 0.03 0.30 0.31 0.03 0.09 0.05 0.00 0.21 0.11 9 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 10 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.10 11 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 12 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.10 13 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 14 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 15 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 16 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 17 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 18 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 19 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 23 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 40 41 42 A A A Frequencies -- 1338.1465 1348.2235 1372.8683 Red. masses -- 1.3023 1.3191 1.6614 Frc consts -- 1.3739 1.4127 1.8449 IR Inten -- 0.6899 0.0025 0.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 2 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 3 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 5 1 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.19 6 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 7 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.19 8 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 9 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 10 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 11 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 12 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 13 1 0.34 0.00 -0.04 0.13 0.00 -0.35 0.47 0.04 0.00 14 1 -0.34 0.00 0.04 -0.13 0.00 0.35 0.47 -0.04 0.00 15 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 16 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 17 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 18 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 19 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 22 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 23 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 43 44 45 A A A Frequencies -- 1379.7429 1394.5641 1397.3708 Red. masses -- 1.2492 1.4845 1.3177 Frc consts -- 1.4012 1.7011 1.5160 IR Inten -- 8.3873 0.2914 1.3976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 2 6 0.02 -0.03 -0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 3 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 4 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 5 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 6 1 0.02 -0.20 0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 7 1 0.01 0.13 0.10 0.01 0.10 0.10 -0.01 0.14 0.19 8 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 9 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 10 1 0.57 0.06 0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 11 6 -0.06 0.02 0.01 0.06 0.02 -0.02 0.03 0.05 0.00 12 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 13 1 -0.03 0.03 0.22 0.12 0.00 0.19 -0.08 -0.01 0.43 14 1 -0.03 -0.03 0.22 -0.12 0.00 -0.19 -0.08 0.01 0.43 15 6 0.00 0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 16 1 0.00 0.02 0.00 -0.10 0.25 -0.05 0.02 -0.02 0.00 17 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 18 1 0.00 -0.02 0.00 0.10 0.25 0.05 0.02 0.02 0.00 19 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 20 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 21 1 0.02 0.00 0.03 0.00 -0.21 0.00 -0.02 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 -0.18 0.00 -0.01 0.00 0.00 23 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.6330 1457.4326 1523.2223 Red. masses -- 1.4996 1.2772 1.0745 Frc consts -- 1.7582 1.5984 1.4688 IR Inten -- 0.5732 9.1648 1.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 2 6 0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 -0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 1 -0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 0.27 0.32 6 1 -0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 0.24 0.28 7 1 0.01 0.16 0.11 0.00 0.01 0.00 0.29 0.27 -0.32 8 1 0.01 0.16 0.11 0.00 0.01 0.01 -0.32 0.24 -0.28 9 6 0.05 -0.04 -0.03 0.05 0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 0.07 -0.18 -0.08 -0.03 0.01 0.00 0.00 11 6 -0.05 -0.04 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 12 1 0.35 0.20 -0.07 0.18 -0.08 0.03 -0.01 0.00 0.00 13 1 0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 14 1 -0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 15 6 0.08 -0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.20 0.42 -0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 17 6 -0.08 -0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.20 0.42 0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 19 8 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 21 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9818 1589.9150 1688.6635 Red. masses -- 1.0979 1.0941 5.7206 Frc consts -- 1.5361 1.6295 9.6112 IR Inten -- 6.4690 4.8507 1.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 4 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 5 1 -0.29 0.26 0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 6 1 0.32 0.24 0.27 0.05 0.04 0.05 -0.04 0.00 -0.05 7 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 8 1 0.32 -0.24 0.27 0.05 -0.04 0.05 -0.04 0.00 -0.05 9 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 10 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 12 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 13 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 14 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 21 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 22 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2985.1655 3066.3809 3070.4566 Red. masses -- 1.0697 1.0608 1.0961 Frc consts -- 5.6160 5.8765 6.0886 IR Inten -- 101.3590 16.4436 88.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.04 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 -0.03 0.04 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.40 0.16 0.19 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.03 -0.01 -0.02 7 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.03 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.05 0.12 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.05 0.12 13 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 21 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.93 0.00 -0.24 22 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4734 3076.0621 3087.0947 Red. masses -- 1.0872 1.0626 1.0869 Frc consts -- 6.0510 5.9238 6.1031 IR Inten -- 1.6943 33.6734 75.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 1 0.06 0.02 0.03 0.40 0.16 0.19 0.07 0.03 0.04 6 1 -0.06 0.03 0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 7 1 -0.06 0.02 -0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 8 1 0.06 0.03 -0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 9 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 -0.23 0.57 11 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 12 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 0.23 0.57 13 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 14 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.06 0.00 -0.02 -0.15 0.00 0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.6534 3099.5050 3100.2198 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1315 6.2638 6.1594 IR Inten -- 81.5130 0.1318 5.7450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 1 0.07 0.03 0.04 0.43 0.18 0.22 -0.11 -0.04 -0.05 6 1 -0.05 0.02 0.03 0.37 -0.17 -0.25 0.09 -0.04 -0.06 7 1 -0.07 0.03 -0.04 -0.43 0.18 -0.22 -0.11 0.04 -0.05 8 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 0.09 0.04 -0.06 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 10 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 12 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 13 1 0.02 0.68 0.01 0.00 -0.02 0.00 0.02 0.60 0.01 14 1 -0.02 0.68 -0.01 0.00 -0.02 0.00 0.02 -0.60 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.9200 3183.1484 3205.4378 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3377 6.4812 6.6692 IR Inten -- 41.3897 8.3786 31.6199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.17 -0.26 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 0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 16 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 17 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 18 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.359521528.062771667.53876 X 0.99994 0.00000 0.01115 Y 0.00000 1.00000 0.00000 Z -0.01115 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01117 1.18106 1.08228 Zero-point vibrational energy 525851.4 (Joules/Mol) 125.68150 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.98 231.79 340.28 360.00 503.46 (Kelvin) 528.07 571.60 703.89 840.87 893.62 919.12 1031.67 1069.86 1141.91 1147.12 1198.16 1201.72 1252.25 1369.82 1385.30 1387.22 1420.10 1438.09 1474.78 1481.80 1513.86 1534.55 1571.82 1607.86 1636.92 1661.72 1682.45 1713.50 1738.53 1753.61 1825.35 1854.85 1875.32 1907.98 1925.29 1939.79 1975.25 1985.14 2006.46 2010.50 2029.58 2096.92 2191.57 2217.13 2287.53 2429.61 4294.98 4411.83 4417.70 4422.04 4425.76 4441.64 4453.95 4459.49 4460.52 4487.42 4579.83 4611.90 Zero-point correction= 0.200286 (Hartree/Particle) Thermal correction to Energy= 0.208328 Thermal correction to Enthalpy= 0.209272 Thermal correction to Gibbs Free Energy= 0.167573 Sum of electronic and zero-point Energies= -500.384594 Sum of electronic and thermal Energies= -500.376552 Sum of electronic and thermal Enthalpies= -500.375608 Sum of electronic and thermal Free Energies= -500.417307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.728 33.758 87.763 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.950 27.796 17.579 Vibration 1 0.606 1.941 3.272 Vibration 2 0.622 1.890 2.537 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.729 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.092 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.835039D-77 -77.078293 -177.479329 Total V=0 0.111372D+16 15.046776 34.646482 Vib (Bot) 0.209261D-90 -90.679311 -208.796830 Vib (Bot) 1 0.186537D+01 0.270766 0.623462 Vib (Bot) 2 0.125446D+01 0.098458 0.226707 Vib (Bot) 3 0.830374D+00 -0.080726 -0.185879 Vib (Bot) 4 0.779937D+00 -0.107940 -0.248542 Vib (Bot) 5 0.527290D+00 -0.277951 -0.640005 Vib (Bot) 6 0.497035D+00 -0.303613 -0.699094 Vib (Bot) 7 0.449529D+00 -0.347242 -0.799554 Vib (Bot) 8 0.339139D+00 -0.469622 -1.081345 Vib (Bot) 9 0.259573D+00 -0.585740 -1.348716 Vib (V=0) 0.279099D+02 1.445759 3.328982 Vib (V=0) 1 0.243122D+01 0.385825 0.888394 Vib (V=0) 2 0.185044D+01 0.267274 0.615421 Vib (V=0) 3 0.146929D+01 0.167107 0.384778 Vib (V=0) 4 0.142645D+01 0.154255 0.355186 Vib (V=0) 5 0.122666D+01 0.088724 0.204295 Vib (V=0) 6 0.120501D+01 0.080992 0.186491 Vib (V=0) 7 0.117237D+01 0.069063 0.159024 Vib (V=0) 8 0.110416D+01 0.043034 0.099089 Vib (V=0) 9 0.106336D+01 0.026682 0.061437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541300D+06 5.733438 13.201729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000562 -0.000025227 0.000029398 2 6 0.000004460 -0.000019566 0.000038176 3 6 0.000004126 0.000019718 0.000037671 4 6 -0.000000878 0.000024848 0.000029379 5 1 0.000012880 0.000001261 -0.000010024 6 1 0.000000646 -0.000002482 -0.000005692 7 1 0.000012903 -0.000001317 -0.000010222 8 1 0.000000753 0.000002347 -0.000005660 9 6 0.000141002 -0.000017564 -0.000058921 10 1 -0.000078412 -0.000001421 0.000022354 11 6 0.000140968 0.000017898 -0.000059799 12 1 -0.000078418 0.000001436 0.000022406 13 1 0.000000780 -0.000024791 0.000000664 14 1 0.000000667 0.000024924 0.000000589 15 6 0.000008730 0.000031225 -0.000010378 16 1 0.000007687 -0.000002865 -0.000000014 17 6 0.000008147 -0.000031331 -0.000010953 18 1 0.000007861 0.000002926 0.000000268 19 8 -0.000167255 0.000140610 0.000102587 20 6 0.000116910 -0.000000298 -0.000243884 21 1 0.000009460 0.000000017 0.000031238 22 1 0.000014945 0.000000047 -0.000001778 23 8 -0.000167401 -0.000140398 0.000102594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243884 RMS 0.000061702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169788 RMS 0.000026886 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 --- 0.00337 0.00352 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02451 0.02764 0.03440 Eigenvalues --- 0.03853 0.04036 0.04109 0.04339 0.04517 Eigenvalues --- 0.04586 0.04917 0.05682 0.06114 0.06571 Eigenvalues --- 0.06857 0.06870 0.07967 0.08251 0.08574 Eigenvalues --- 0.08623 0.08874 0.09556 0.09872 0.10192 Eigenvalues --- 0.10736 0.11119 0.11238 0.11533 0.12611 Eigenvalues --- 0.17426 0.18019 0.19614 0.19856 0.22188 Eigenvalues --- 0.23013 0.23864 0.24777 0.25540 0.26838 Eigenvalues --- 0.27096 0.29632 0.30020 0.31775 0.32110 Eigenvalues --- 0.33356 0.33483 0.33689 0.33884 0.33932 Eigenvalues --- 0.34030 0.34179 0.34439 0.35089 0.35944 Eigenvalues --- 0.36040 0.39412 0.53349 Angle between quadratic step and forces= 53.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020757 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93683 0.00001 0.00000 0.00004 0.00004 2.93687 R2 2.93745 0.00001 0.00000 0.00008 0.00008 2.93752 R3 2.06897 -0.00001 0.00000 -0.00005 -0.00005 2.06892 R4 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R5 2.93141 0.00005 0.00000 0.00004 0.00004 2.93146 R6 2.06754 -0.00002 0.00000 -0.00008 -0.00008 2.06746 R7 2.86192 0.00002 0.00000 0.00008 0.00008 2.86200 R8 2.93683 0.00001 0.00000 0.00004 0.00004 2.93687 R9 2.93141 0.00005 0.00000 0.00004 0.00004 2.93146 R10 2.06754 -0.00002 0.00000 -0.00008 -0.00008 2.06746 R11 2.86192 0.00002 0.00000 0.00008 0.00008 2.86200 R12 2.06897 -0.00002 0.00000 -0.00005 -0.00005 2.06892 R13 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R14 2.06805 -0.00002 0.00000 -0.00010 -0.00010 2.06795 R15 2.93812 0.00000 0.00000 0.00010 0.00010 2.93822 R16 2.69811 0.00008 0.00000 0.00043 0.00043 2.69854 R17 2.06805 -0.00002 0.00000 -0.00010 -0.00010 2.06795 R18 2.69811 0.00008 0.00000 0.00043 0.00043 2.69854 R19 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R20 2.53133 0.00003 0.00000 0.00005 0.00005 2.53139 R21 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R22 2.66998 -0.00017 0.00000 -0.00062 -0.00062 2.66936 R23 2.07263 -0.00002 0.00000 0.00000 0.00000 2.07263 R24 2.08335 0.00000 0.00000 0.00010 0.00010 2.08345 R25 2.66998 -0.00017 0.00000 -0.00062 -0.00062 2.66936 A1 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A2 1.90253 0.00000 0.00000 -0.00002 -0.00002 1.90250 A3 1.90216 0.00000 0.00000 -0.00008 -0.00008 1.90208 A4 1.94453 0.00000 0.00000 0.00003 0.00003 1.94456 A5 1.93626 0.00001 0.00000 0.00003 0.00003 1.93630 A6 1.86641 0.00000 0.00000 0.00005 0.00005 1.86646 A7 1.89983 0.00002 0.00000 0.00012 0.00012 1.89995 A8 1.93275 -0.00001 0.00000 -0.00002 -0.00002 1.93273 A9 1.88609 0.00000 0.00000 -0.00003 -0.00003 1.88607 A10 1.91860 0.00000 0.00000 0.00002 0.00002 1.91862 A11 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A12 1.96773 0.00000 0.00000 -0.00003 -0.00003 1.96770 A13 1.89983 0.00002 0.00000 0.00012 0.00012 1.89995 A14 1.93276 -0.00001 0.00000 -0.00003 -0.00003 1.93273 A15 1.88609 0.00000 0.00000 -0.00003 -0.00003 1.88607 A16 1.91859 0.00000 0.00000 0.00002 0.00002 1.91862 A17 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A18 1.96773 0.00000 0.00000 -0.00003 -0.00003 1.96770 A19 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A20 1.94453 0.00000 0.00000 0.00003 0.00003 1.94456 A21 1.93626 0.00001 0.00000 0.00003 0.00003 1.93630 A22 1.90253 0.00000 0.00000 -0.00003 -0.00003 1.90250 A23 1.90216 0.00000 0.00000 -0.00008 -0.00008 1.90208 A24 1.86641 0.00000 0.00000 0.00005 0.00005 1.86646 A25 1.90980 0.00002 0.00000 0.00050 0.00050 1.91030 A26 1.91143 0.00000 0.00000 -0.00001 -0.00001 1.91142 A27 1.98812 0.00004 0.00000 0.00013 0.00013 1.98825 A28 1.95284 0.00001 0.00000 0.00018 0.00018 1.95302 A29 1.86996 -0.00003 0.00000 -0.00064 -0.00064 1.86932 A30 1.83132 -0.00004 0.00000 -0.00019 -0.00019 1.83113 A31 1.91143 0.00000 0.00000 -0.00001 -0.00001 1.91142 A32 1.90980 0.00002 0.00000 0.00050 0.00050 1.91030 A33 1.98812 0.00004 0.00000 0.00013 0.00013 1.98825 A34 1.95284 0.00001 0.00000 0.00018 0.00018 1.95302 A35 1.83133 -0.00004 0.00000 -0.00019 -0.00019 1.83113 A36 1.86996 -0.00003 0.00000 -0.00064 -0.00064 1.86932 A37 2.12396 0.00001 0.00000 0.00005 0.00005 2.12401 A38 1.99684 -0.00001 0.00000 -0.00001 -0.00001 1.99683 A39 2.16229 0.00000 0.00000 -0.00004 -0.00004 2.16225 A40 1.99684 -0.00001 0.00000 -0.00001 -0.00001 1.99683 A41 2.12396 0.00001 0.00000 0.00005 0.00005 2.12401 A42 2.16229 0.00000 0.00000 -0.00004 -0.00004 2.16225 A43 1.90399 0.00001 0.00000 0.00001 0.00001 1.90401 A44 1.90325 0.00000 0.00000 0.00016 0.00016 1.90341 A45 1.92847 -0.00003 0.00000 -0.00010 -0.00010 1.92838 A46 1.89008 0.00006 0.00000 0.00019 0.00019 1.89027 A47 1.90989 -0.00001 0.00000 -0.00031 -0.00031 1.90958 A48 1.90326 0.00000 0.00000 0.00016 0.00016 1.90341 A49 1.92847 -0.00003 0.00000 -0.00010 -0.00010 1.92838 A50 1.90400 0.00001 0.00000 0.00001 0.00001 1.90401 D1 -1.05262 0.00001 0.00000 0.00005 0.00005 -1.05257 D2 3.11947 0.00001 0.00000 -0.00003 -0.00003 3.11944 D3 0.95632 0.00001 0.00000 0.00004 0.00004 0.95636 D4 1.07855 0.00001 0.00000 0.00006 0.00006 1.07861 D5 -1.03254 0.00000 0.00000 -0.00002 -0.00002 -1.03256 D6 3.08749 0.00000 0.00000 0.00005 0.00005 3.08754 D7 3.10981 0.00000 0.00000 0.00007 0.00007 3.10988 D8 0.99872 0.00000 0.00000 -0.00002 -0.00002 0.99870 D9 -1.16444 0.00000 0.00000 0.00006 0.00006 -1.16438 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10582 -0.00001 0.00000 -0.00002 -0.00002 2.10580 D12 -2.10007 0.00000 0.00000 0.00008 0.00008 -2.09998 D13 -2.10581 0.00000 0.00000 0.00002 0.00002 -2.10580 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07730 0.00000 0.00000 0.00010 0.00010 2.07740 D16 2.10008 0.00000 0.00000 -0.00009 -0.00009 2.09998 D17 -2.07729 0.00000 0.00000 -0.00011 -0.00011 -2.07740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08377 0.00001 0.00000 0.00050 0.00050 -3.08327 D20 1.05294 -0.00001 0.00000 -0.00005 -0.00005 1.05290 D21 -0.99146 0.00002 0.00000 0.00012 0.00012 -0.99134 D22 -0.96401 0.00001 0.00000 0.00055 0.00055 -0.96346 D23 -3.11049 -0.00001 0.00000 0.00001 0.00001 -3.11048 D24 1.12829 0.00002 0.00000 0.00018 0.00018 1.12847 D25 1.17118 0.00001 0.00000 0.00050 0.00050 1.17167 D26 -0.97530 -0.00001 0.00000 -0.00005 -0.00005 -0.97534 D27 -3.01970 0.00001 0.00000 0.00012 0.00012 -3.01958 D28 -1.00823 -0.00001 0.00000 -0.00004 -0.00004 -1.00827 D29 2.11861 -0.00001 0.00000 -0.00021 -0.00021 2.11840 D30 1.02922 0.00001 0.00000 0.00006 0.00006 1.02928 D31 -2.12713 0.00001 0.00000 -0.00012 -0.00012 -2.12724 D32 3.13301 0.00001 0.00000 0.00003 0.00003 3.13305 D33 -0.02334 0.00000 0.00000 -0.00014 -0.00014 -0.02348 D34 1.05261 -0.00001 0.00000 -0.00005 -0.00005 1.05257 D35 -1.07855 -0.00001 0.00000 -0.00006 -0.00006 -1.07861 D36 -3.10981 0.00000 0.00000 -0.00006 -0.00006 -3.10988 D37 -3.11948 -0.00001 0.00000 0.00004 0.00004 -3.11944 D38 1.03254 0.00000 0.00000 0.00003 0.00003 1.03256 D39 -0.99872 0.00000 0.00000 0.00002 0.00002 -0.99870 D40 -0.95633 -0.00001 0.00000 -0.00003 -0.00003 -0.95636 D41 -3.08749 0.00000 0.00000 -0.00005 -0.00005 -3.08754 D42 1.16443 0.00000 0.00000 -0.00005 -0.00005 1.16438 D43 -1.05295 0.00001 0.00000 0.00006 0.00006 -1.05290 D44 3.08376 -0.00001 0.00000 -0.00049 -0.00049 3.08327 D45 0.99146 -0.00002 0.00000 -0.00011 -0.00011 0.99134 D46 3.11048 0.00001 0.00000 0.00000 0.00000 3.11048 D47 0.96401 -0.00001 0.00000 -0.00054 -0.00054 0.96346 D48 -1.12830 -0.00002 0.00000 -0.00017 -0.00017 -1.12847 D49 0.97529 0.00001 0.00000 0.00006 0.00006 0.97534 D50 -1.17118 -0.00001 0.00000 -0.00049 -0.00049 -1.17167 D51 3.01970 -0.00001 0.00000 -0.00012 -0.00012 3.01958 D52 -2.11860 0.00001 0.00000 0.00020 0.00020 -2.11840 D53 1.00823 0.00001 0.00000 0.00004 0.00004 1.00827 D54 2.12714 -0.00001 0.00000 0.00011 0.00011 2.12724 D55 -1.02922 -0.00001 0.00000 -0.00006 -0.00006 -1.02928 D56 0.02335 0.00000 0.00000 0.00013 0.00013 0.02348 D57 -3.13301 -0.00001 0.00000 -0.00004 -0.00004 -3.13305 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12075 0.00003 0.00000 0.00074 0.00074 2.12149 D60 -2.14068 -0.00002 0.00000 -0.00004 -0.00004 -2.14072 D61 -2.12074 -0.00003 0.00000 -0.00075 -0.00075 -2.12149 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02176 -0.00005 0.00000 -0.00079 -0.00079 2.02097 D64 2.14069 0.00002 0.00000 0.00003 0.00003 2.14072 D65 -2.02175 0.00005 0.00000 0.00078 0.00078 -2.02097 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.88948 0.00001 0.00000 -0.00030 -0.00030 1.88918 D68 -2.27907 0.00003 0.00000 -0.00004 -0.00004 -2.27911 D69 -0.20077 0.00001 0.00000 -0.00023 -0.00023 -0.20100 D70 -1.88949 -0.00001 0.00000 0.00031 0.00031 -1.88918 D71 0.20076 -0.00001 0.00000 0.00024 0.00024 0.20100 D72 2.27906 -0.00003 0.00000 0.00005 0.00005 2.27911 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12646 0.00001 0.00000 0.00017 0.00017 -3.12629 D75 3.12646 -0.00001 0.00000 -0.00017 -0.00017 3.12629 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 2.40418 0.00003 0.00000 0.00086 0.00086 2.40504 D78 -1.77915 0.00000 0.00000 0.00052 0.00052 -1.77863 D79 0.33523 -0.00001 0.00000 0.00047 0.00047 0.33570 D80 -0.33523 0.00001 0.00000 -0.00047 -0.00047 -0.33570 D81 -2.40417 -0.00003 0.00000 -0.00086 -0.00086 -2.40504 D82 1.77915 0.00000 0.00000 -0.00052 -0.00052 1.77863 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-3.158223D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5544 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5512 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5512 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5145 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5548 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4278 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0944 -DE/DX = 0.0 ! ! R18 R(11,23) 1.4278 -DE/DX = 0.0001 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3395 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4129 -DE/DX = -0.0002 ! ! R23 R(20,21) 1.0968 -DE/DX = 0.0 ! ! R24 R(20,22) 1.1025 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4129 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 109.4867 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.0069 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9857 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.4135 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9396 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9373 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.8524 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7387 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.0651 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.9275 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.3501 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.7428 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.8524 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7388 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.0651 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.9273 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3501 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.7428 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4865 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.4135 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9397 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.007 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9857 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9373 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4235 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5169 -DE/DX = 0.0 ! ! A27 A(2,9,19) 113.9109 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.8897 -DE/DX = 0.0 ! ! A29 A(10,9,19) 107.141 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.9272 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5171 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.4234 -DE/DX = 0.0 ! ! A33 A(3,11,23) 113.9109 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.8896 -DE/DX = 0.0 ! ! A35 A(9,11,23) 104.9272 -DE/DX = 0.0 ! ! A36 A(12,11,23) 107.141 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.6938 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4103 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8901 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4103 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6938 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8901 -DE/DX = 0.0 ! ! A43 A(9,19,20) 109.0908 -DE/DX = 0.0 ! ! A44 A(19,20,21) 109.0485 -DE/DX = 0.0 ! ! A45 A(19,20,22) 110.4933 -DE/DX = 0.0 ! ! A46 A(19,20,23) 108.2936 -DE/DX = 0.0001 ! ! A47 A(21,20,22) 109.4287 -DE/DX = 0.0 ! ! A48 A(21,20,23) 109.0485 -DE/DX = 0.0 ! ! A49 A(22,20,23) 110.4934 -DE/DX = 0.0 ! ! A50 A(11,23,20) 109.0909 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.3107 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7326 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.7931 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.7963 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.1603 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.9002 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.1789 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.2223 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.7173 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.6546 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.325 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.6541 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0002 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0206 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3255 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0201 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -176.6869 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.3292 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -56.8067 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -55.2339 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.2178 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 64.6462 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 67.1035 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.8803 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -173.0163 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.7674 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.3872 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.97 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -121.8755 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.5084 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.3371 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.3104 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.7966 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.1792 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.7331 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.16 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.2227 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.7934 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.9004 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.7169 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.3297 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.6865 -DE/DX = 0.0 ! ! D45 D(4,3,11,23) 56.8064 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.2173 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 55.2335 -DE/DX = 0.0 ! ! D48 D(13,3,11,23) -64.6466 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.8799 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -67.1039 -DE/DX = 0.0 ! ! D51 D(15,3,11,23) 173.016 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.3866 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.7673 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 121.8761 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.97 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.3378 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.5083 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0003 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.5102 -DE/DX = 0.0 ! ! D60 D(2,9,11,23) -122.6518 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5097 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0002 -DE/DX = 0.0 ! ! D63 D(10,9,11,23) 115.8383 -DE/DX = -0.0001 ! ! D64 D(19,9,11,3) 122.6523 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -115.8378 -DE/DX = 0.0001 ! ! D66 D(19,9,11,23) 0.0002 -DE/DX = 0.0 ! ! D67 D(2,9,19,20) 108.2594 -DE/DX = 0.0 ! ! D68 D(10,9,19,20) -130.5812 -DE/DX = 0.0 ! ! D69 D(11,9,19,20) -11.5033 -DE/DX = 0.0 ! ! D70 D(3,11,23,20) -108.26 -DE/DX = 0.0 ! ! D71 D(9,11,23,20) 11.503 -DE/DX = 0.0 ! ! D72 D(12,11,23,20) 130.5808 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0002 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -179.1332 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 179.1329 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0004 -DE/DX = 0.0 ! ! D77 D(9,19,20,21) 137.7492 -DE/DX = 0.0 ! ! D78 D(9,19,20,22) -101.9376 -DE/DX = 0.0 ! ! D79 D(9,19,20,23) 19.2075 -DE/DX = 0.0 ! ! D80 D(19,20,23,11) -19.2073 -DE/DX = 0.0 ! ! D81 D(21,20,23,11) -137.7491 -DE/DX = 0.0 ! ! 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PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 10 minutes 21.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:16:39 2018.