Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11492. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 2\Endo\endo_pdt_optfreq2 _631G(d).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04028 -0.77325 -0.53636 C -2.04028 0.77328 -0.53634 H -2.15658 -1.16537 -1.56046 H -2.90164 -1.15586 0.03938 H -2.15659 1.16543 -1.56041 H -2.90163 1.15586 0.03944 C -0.60032 -0.67071 1.4697 H -0.52217 -1.30961 2.33467 C -0.72392 -1.30238 0.09895 H -0.70694 -2.40844 0.1446 C -0.60032 0.67067 1.46971 H -0.52216 1.30955 2.3347 C -0.72391 1.30237 0.09898 H -0.70692 2.40844 0.14466 C 2.3254 0. 0.33506 C 0.42769 0.77934 -0.80261 C 0.42769 -0.77933 -0.80262 H 2.10698 0. 1.41226 H 0.40479 1.23378 -1.81081 H 0.40481 -1.23375 -1.81083 H 3.38832 -0.00001 0.05857 O 1.72245 -1.15207 -0.28328 O 1.72246 1.15207 -0.28329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5465 estimate D2E/DX2 ! ! R2 R(1,3) 1.1027 estimate D2E/DX2 ! ! R3 R(1,4) 1.1044 estimate D2E/DX2 ! ! R4 R(1,9) 1.5545 estimate D2E/DX2 ! ! R5 R(2,5) 1.1027 estimate D2E/DX2 ! ! R6 R(2,6) 1.1044 estimate D2E/DX2 ! ! R7 R(2,13) 1.5545 estimate D2E/DX2 ! ! R8 R(7,8) 1.0782 estimate D2E/DX2 ! ! R9 R(7,9) 1.5143 estimate D2E/DX2 ! ! R10 R(7,11) 1.3414 estimate D2E/DX2 ! ! R11 R(9,10) 1.1071 estimate D2E/DX2 ! ! R12 R(9,17) 1.5533 estimate D2E/DX2 ! ! R13 R(11,12) 1.0782 estimate D2E/DX2 ! ! R14 R(11,13) 1.5143 estimate D2E/DX2 ! ! R15 R(13,14) 1.1071 estimate D2E/DX2 ! ! R16 R(13,16) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0983 estimate D2E/DX2 ! ! R19 R(15,22) 1.4399 estimate D2E/DX2 ! ! R20 R(15,23) 1.4399 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8302 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2682 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.1818 estimate D2E/DX2 ! ! A5 A(3,1,9) 110.3539 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.2361 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.8302 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.2679 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.9 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.1817 estimate D2E/DX2 ! ! A11 A(5,2,13) 110.3542 estimate D2E/DX2 ! ! A12 A(6,2,13) 109.236 estimate D2E/DX2 ! ! A13 A(8,7,9) 119.0068 estimate D2E/DX2 ! ! A14 A(8,7,11) 126.3394 estimate D2E/DX2 ! ! A15 A(9,7,11) 114.6539 estimate D2E/DX2 ! ! A16 A(1,9,7) 107.2819 estimate D2E/DX2 ! ! A17 A(1,9,10) 111.7091 estimate D2E/DX2 ! ! A18 A(1,9,17) 106.0217 estimate D2E/DX2 ! ! A19 A(7,9,10) 112.2189 estimate D2E/DX2 ! ! A20 A(7,9,17) 108.9306 estimate D2E/DX2 ! ! A21 A(10,9,17) 110.4249 estimate D2E/DX2 ! ! A22 A(7,11,12) 126.3393 estimate D2E/DX2 ! ! A23 A(7,11,13) 114.654 estimate D2E/DX2 ! ! A24 A(12,11,13) 119.0068 estimate D2E/DX2 ! ! A25 A(2,13,11) 107.2816 estimate D2E/DX2 ! ! A26 A(2,13,14) 111.7093 estimate D2E/DX2 ! ! A27 A(2,13,16) 106.0216 estimate D2E/DX2 ! ! A28 A(11,13,14) 112.2189 estimate D2E/DX2 ! ! A29 A(11,13,16) 108.931 estimate D2E/DX2 ! ! A30 A(14,13,16) 110.4247 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0433 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7344 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7347 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2873 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2872 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2858 estimate D2E/DX2 ! ! A37 A(13,16,17) 109.6782 estimate D2E/DX2 ! ! A38 A(13,16,19) 112.0476 estimate D2E/DX2 ! ! A39 A(13,16,23) 111.6616 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2569 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9593 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9056 estimate D2E/DX2 ! ! A43 A(9,17,16) 109.6781 estimate D2E/DX2 ! ! A44 A(9,17,20) 112.048 estimate D2E/DX2 ! ! A45 A(9,17,22) 111.6611 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2568 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9594 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9057 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8688 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8687 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0011 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 117.2819 estimate D2E/DX2 ! ! D3 D(3,1,2,13) -122.2416 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -117.2799 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 0.0009 estimate D2E/DX2 ! ! D6 D(4,1,2,13) 120.4774 estimate D2E/DX2 ! ! D7 D(9,1,2,5) 122.2433 estimate D2E/DX2 ! ! D8 D(9,1,2,6) -120.4759 estimate D2E/DX2 ! ! D9 D(9,1,2,13) 0.0006 estimate D2E/DX2 ! ! D10 D(2,1,9,7) 54.7441 estimate D2E/DX2 ! ! D11 D(2,1,9,10) 178.1197 estimate D2E/DX2 ! ! D12 D(2,1,9,17) -61.5406 estimate D2E/DX2 ! ! D13 D(3,1,9,7) 177.2685 estimate D2E/DX2 ! ! D14 D(3,1,9,10) -59.3559 estimate D2E/DX2 ! ! D15 D(3,1,9,17) 60.9838 estimate D2E/DX2 ! ! D16 D(4,1,9,7) -66.3547 estimate D2E/DX2 ! ! D17 D(4,1,9,10) 57.0209 estimate D2E/DX2 ! ! D18 D(4,1,9,17) 177.3606 estimate D2E/DX2 ! ! D19 D(1,2,13,11) -54.745 estimate D2E/DX2 ! ! D20 D(1,2,13,14) -178.1205 estimate D2E/DX2 ! ! D21 D(1,2,13,16) 61.5399 estimate D2E/DX2 ! ! D22 D(5,2,13,11) -177.2698 estimate D2E/DX2 ! ! D23 D(5,2,13,14) 59.3548 estimate D2E/DX2 ! ! D24 D(5,2,13,16) -60.9849 estimate D2E/DX2 ! ! D25 D(6,2,13,11) 66.3533 estimate D2E/DX2 ! ! D26 D(6,2,13,14) -57.0221 estimate D2E/DX2 ! ! D27 D(6,2,13,16) -177.3618 estimate D2E/DX2 ! ! D28 D(8,7,9,1) 122.3553 estimate D2E/DX2 ! ! D29 D(8,7,9,10) -0.7063 estimate D2E/DX2 ! ! D30 D(8,7,9,17) -123.2963 estimate D2E/DX2 ! ! D31 D(11,7,9,1) -57.6545 estimate D2E/DX2 ! ! D32 D(11,7,9,10) 179.2839 estimate D2E/DX2 ! ! D33 D(11,7,9,17) 56.6939 estimate D2E/DX2 ! ! D34 D(8,7,11,12) 0.0001 estimate D2E/DX2 ! ! D35 D(8,7,11,13) 179.9892 estimate D2E/DX2 ! ! D36 D(9,7,11,12) -179.9892 estimate D2E/DX2 ! ! D37 D(9,7,11,13) -0.0001 estimate D2E/DX2 ! ! D38 D(1,9,17,16) 61.393 estimate D2E/DX2 ! ! D39 D(1,9,17,20) -66.6003 estimate D2E/DX2 ! ! D40 D(1,9,17,22) 177.3062 estimate D2E/DX2 ! ! D41 D(7,9,17,16) -53.7728 estimate D2E/DX2 ! ! D42 D(7,9,17,20) 178.2339 estimate D2E/DX2 ! ! D43 D(7,9,17,22) 62.1404 estimate D2E/DX2 ! ! D44 D(10,9,17,16) -177.4359 estimate D2E/DX2 ! ! D45 D(10,9,17,20) 54.5708 estimate D2E/DX2 ! ! D46 D(10,9,17,22) -61.5228 estimate D2E/DX2 ! ! D47 D(7,11,13,2) 57.6549 estimate D2E/DX2 ! ! D48 D(7,11,13,14) -179.2835 estimate D2E/DX2 ! ! D49 D(7,11,13,16) -56.6935 estimate D2E/DX2 ! ! D50 D(12,11,13,2) -122.3552 estimate D2E/DX2 ! ! D51 D(12,11,13,14) 0.7065 estimate D2E/DX2 ! ! D52 D(12,11,13,16) 123.2965 estimate D2E/DX2 ! ! D53 D(2,13,16,17) -61.3938 estimate D2E/DX2 ! ! D54 D(2,13,16,19) 66.5993 estimate D2E/DX2 ! ! D55 D(2,13,16,23) -177.3072 estimate D2E/DX2 ! ! D56 D(11,13,16,17) 53.7717 estimate D2E/DX2 ! ! D57 D(11,13,16,19) -178.2351 estimate D2E/DX2 ! ! D58 D(11,13,16,23) -62.1416 estimate D2E/DX2 ! ! D59 D(14,13,16,17) 177.4349 estimate D2E/DX2 ! ! D60 D(14,13,16,19) -54.5719 estimate D2E/DX2 ! ! D61 D(14,13,16,23) 61.5216 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.1913 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.9275 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.3984 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.1902 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.9285 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.3993 estimate D2E/DX2 ! ! D68 D(13,16,17,9) 0.0007 estimate D2E/DX2 ! ! D69 D(13,16,17,20) 126.7574 estimate D2E/DX2 ! ! D70 D(13,16,17,22) -120.0862 estimate D2E/DX2 ! ! D71 D(19,16,17,9) -126.7556 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0011 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1575 estimate D2E/DX2 ! ! D74 D(23,16,17,9) 120.0882 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.1551 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0013 estimate D2E/DX2 ! ! D77 D(13,16,23,15) 103.899 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.8617 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.1419 estimate D2E/DX2 ! ! D80 D(9,17,22,15) -103.9008 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.8596 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.1398 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040281 -0.773250 -0.536364 2 6 0 -2.040279 0.773275 -0.536336 3 1 0 -2.156577 -1.165366 -1.560455 4 1 0 -2.901638 -1.155856 0.039381 5 1 0 -2.156593 1.165429 -1.560410 6 1 0 -2.901628 1.155859 0.039438 7 6 0 -0.600323 -0.670705 1.469698 8 1 0 -0.522171 -1.309611 2.334666 9 6 0 -0.723920 -1.302376 0.098946 10 1 0 -0.706944 -2.408440 0.144596 11 6 0 -0.600319 0.670668 1.469714 12 1 0 -0.522161 1.309552 2.334699 13 6 0 -0.723909 1.302374 0.098979 14 1 0 -0.706919 2.408436 0.144657 15 6 0 2.325404 0.000000 0.335057 16 6 0 0.427690 0.779342 -0.802609 17 6 0 0.427690 -0.779332 -0.802621 18 1 0 2.106978 0.000002 1.412256 19 1 0 0.404793 1.233775 -1.810810 20 1 0 0.404812 -1.233748 -1.810829 21 1 0 3.388316 -0.000005 0.058571 22 8 0 1.722446 -1.152074 -0.283278 23 8 0 1.722457 1.152073 -0.283289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546525 0.000000 3 H 1.102743 2.195603 0.000000 4 H 1.104448 2.189734 1.764846 0.000000 5 H 2.195604 1.102743 2.330795 2.915954 0.000000 6 H 2.189732 1.104449 2.915964 2.311715 1.764846 7 C 2.471493 2.860546 3.442157 2.752677 3.869744 8 H 3.291680 3.858201 4.226589 3.309658 4.895792 9 C 1.554477 2.538644 2.196563 2.183454 3.300920 10 H 2.217057 3.516356 2.560052 2.529174 4.216760 11 C 2.860549 2.471487 3.869740 3.267738 3.442155 12 H 3.858206 3.291674 4.895790 4.124152 4.226584 13 C 2.538644 1.554478 3.300909 3.284654 2.196568 14 H 3.516357 2.217059 4.216749 4.187129 2.560054 15 C 4.518462 4.518459 5.003918 5.361473 5.003930 16 C 2.927851 2.482299 3.321845 3.941873 2.720633 17 C 2.482299 2.927861 2.720620 3.454730 3.321876 18 H 4.647020 4.647010 5.326631 5.320435 5.326631 19 H 3.410388 2.795482 3.518405 4.479512 2.574504 20 H 2.795496 3.410417 2.574505 3.789717 3.518459 21 H 5.515571 5.515571 5.892805 6.395301 5.892822 22 O 3.790208 4.234278 4.083892 4.635329 4.695618 23 O 4.234278 3.790211 4.695592 5.178118 4.083901 6 7 8 9 10 6 H 0.000000 7 C 3.267719 0.000000 8 H 4.124128 1.078183 0.000000 9 C 3.284642 1.514347 2.244816 0.000000 10 H 4.187114 2.187918 2.457229 1.107136 0.000000 11 C 2.752657 1.341373 2.162349 2.405657 3.353836 12 H 3.309639 2.162349 2.619163 3.444048 4.319046 13 C 2.183454 2.405657 3.444047 2.604750 3.711133 14 H 2.529183 3.353834 4.319044 3.711132 4.816876 15 C 5.361461 3.208915 3.717822 3.324200 3.877111 16 C 3.454731 2.884931 3.886960 2.544122 3.513765 17 C 3.941876 2.496406 3.320542 1.553256 2.199683 18 H 5.320411 2.789736 3.078693 3.381561 3.914807 19 H 3.789711 3.924160 4.951065 3.369454 4.280806 20 H 4.479537 3.476949 4.248551 2.219456 2.537635 21 H 6.395294 4.283732 4.710370 4.313732 4.751749 22 O 5.178104 2.949559 3.452065 2.480603 2.768297 23 O 4.635335 3.433772 4.236972 3.486429 4.331550 11 12 13 14 15 11 C 0.000000 12 H 1.078184 0.000000 13 C 1.514345 2.244816 0.000000 14 H 2.187916 2.457227 1.107135 0.000000 15 C 3.208909 3.717811 3.324187 3.877086 0.000000 16 C 2.496410 3.320548 1.553256 2.199681 2.345842 17 C 2.884928 3.886956 2.544123 3.513764 2.345845 18 H 2.789722 3.078668 3.381537 3.914764 1.099121 19 H 3.476949 4.248556 2.219452 2.537633 3.133001 20 H 3.924162 4.951066 3.369465 4.280815 3.132991 21 H 4.283729 4.710364 4.313724 4.751731 1.098283 22 O 3.433745 4.236941 3.486415 4.331533 1.439851 23 O 2.949586 3.452097 2.480610 2.768294 1.439850 16 17 18 19 20 16 C 0.000000 17 C 1.558674 0.000000 18 H 2.886695 2.886702 0.000000 19 H 1.106121 2.251570 3.848088 0.000000 20 H 2.251569 1.106120 3.848088 2.467523 0.000000 21 H 3.180302 3.180300 1.863945 3.730711 3.730694 22 O 2.382533 1.443969 2.085660 3.124394 2.018971 23 O 1.443968 2.382531 2.085665 2.018969 3.124373 21 22 23 21 H 0.000000 22 O 2.054080 0.000000 23 O 2.054078 2.304147 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040281 -0.773250 -0.536364 2 6 0 -2.040279 0.773275 -0.536336 3 1 0 -2.156577 -1.165366 -1.560455 4 1 0 -2.901638 -1.155856 0.039381 5 1 0 -2.156593 1.165429 -1.560410 6 1 0 -2.901628 1.155859 0.039438 7 6 0 -0.600323 -0.670705 1.469698 8 1 0 -0.522171 -1.309611 2.334666 9 6 0 -0.723920 -1.302376 0.098946 10 1 0 -0.706944 -2.408440 0.144596 11 6 0 -0.600319 0.670668 1.469714 12 1 0 -0.522161 1.309552 2.334699 13 6 0 -0.723909 1.302374 0.098979 14 1 0 -0.706919 2.408436 0.144657 15 6 0 2.325404 0.000000 0.335057 16 6 0 0.427690 0.779342 -0.802609 17 6 0 0.427690 -0.779332 -0.802621 18 1 0 2.106978 0.000002 1.412256 19 1 0 0.404793 1.233775 -1.810810 20 1 0 0.404812 -1.233748 -1.810829 21 1 0 3.388316 -0.000005 0.058571 22 8 0 1.722446 -1.152074 -0.283278 23 8 0 1.722457 1.152073 -0.283289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270242 1.1691477 1.0616807 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.855572418915 -1.461230975002 -1.013581251903 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.855572418915 -1.461230975002 -1.013581251903 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.855572418915 -1.461230975002 -1.013581251903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.855572418915 -1.461230975002 -1.013581251903 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.855568910806 1.461277732660 -1.013528339571 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 -3.855568910806 1.461277732660 -1.013528339571 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 -3.855568910806 1.461277732660 -1.013528339571 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.855568910806 1.461277732660 -1.013528339571 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -4.075339940467 -2.202222847729 -2.948832777056 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -4.075339940467 -2.202222847729 -2.948832777056 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.483301184429 -2.184251682929 0.074419120476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.483301184429 -2.184251682929 0.074419120476 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -4.075370585032 2.202341374168 -2.948747739380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -4.075370585032 2.202341374168 -2.948747739380 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -5.483282692767 2.184256564357 0.074526834865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -5.483282692767 2.184256564357 0.074526834865 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -1.134446174049 -1.267448756059 2.777326533686 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 -1.134446174049 -1.267448756059 2.777326533686 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 -1.134446174049 -1.267448756059 2.777326533686 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -1.134446174049 -1.267448756059 2.777326533686 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.986760185213 -2.474806107004 4.411879167396 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.986760185213 -2.474806107004 4.411879167396 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -1.368010544066 -2.461133973830 0.186980657581 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 24 SP 3 bf 57 - 60 -1.368010544066 -2.461133973830 0.186980657581 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 25 SP 1 bf 61 - 64 -1.368010544066 -2.461133973830 0.186980657581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -1.368010544066 -2.461133973830 0.186980657581 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -1.335930359171 -4.551292016296 0.273246655547 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -1.335930359171 -4.551292016296 0.273246655547 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -1.134438850493 1.267378855989 2.777356769304 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 30 SP 3 bf 74 - 77 -1.134438850493 1.267378855989 2.777356769304 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 31 SP 1 bf 78 - 81 -1.134438850493 1.267378855989 2.777356769304 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -1.134438850493 1.267378855989 2.777356769304 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.986741747494 2.474694660385 4.411941528358 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.986741747494 2.474694660385 4.411941528358 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -1.367990214092 2.461130170805 0.187043018543 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -1.367990214092 2.461130170805 0.187043018543 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -1.367990214092 2.461130170805 0.187043018543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -1.367990214092 2.461130170805 0.187043018543 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.335883961157 4.551284439778 0.273361928841 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 -1.335883961157 4.551284439778 0.273361928841 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.394376477862 0.000000523228 0.633165784543 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.394376477862 0.000000523228 0.633165784543 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.394376477862 0.000000523228 0.633165784543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.394376477862 0.000000523228 0.633165784543 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808216602581 1.472743134122 -1.516711386153 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.808216602581 1.472743134122 -1.516711386153 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.808216602581 1.472743134122 -1.516711386153 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808216602581 1.472743134122 -1.516711386153 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.808216876056 -1.472723856327 -1.516734062866 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 0.808216876056 -1.472723856327 -1.516734062866 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 0.808216876056 -1.472723856327 -1.516734062866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.808216876056 -1.472723856327 -1.516734062866 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 3.981611157560 0.000004264357 2.668776885161 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 3.981611157560 0.000004264357 2.668776885161 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.764947463584 2.331497045851 -3.421935163054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.764947463584 2.331497045851 -3.421935163054 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.764983801317 -2.331445650742 -3.421971067851 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.764983801317 -2.331445650742 -3.421971067851 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.402989061221 -0.000008738911 0.110682964966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.402989061221 -0.000008738911 0.110682964966 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.254951190366 -2.177103927381 -0.535318023835 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.254951190366 -2.177103927381 -0.535318023835 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.254951190366 -2.177103927381 -0.535318023835 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.254951190366 -2.177103927381 -0.535318023835 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.254971573082 2.177102872531 -0.535338810823 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 3.254971573082 2.177102872531 -0.535338810823 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 3.254971573082 2.177102872531 -0.535338810823 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.254971573082 2.177102872531 -0.535338810823 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 673.4231682794 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-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) = -500.580889056 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34319 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47813 1.48991 1.50925 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82724 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13538 2.20953 2.22000 2.22767 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40477 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77600 2.84217 2.86887 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00083 4.17352 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 2 2S -0.00010 0.00011 -0.00005 -0.00016 -0.00019 3 2PX -0.00003 0.00003 0.00001 -0.00010 -0.00014 4 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 5 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 6 3S 0.00061 -0.00054 0.00020 0.00045 0.00042 7 3PX 0.00041 -0.00030 0.00024 0.00040 0.00083 8 3PY 0.00009 0.00007 0.00011 -0.00009 -0.00040 9 3PZ -0.00011 0.00003 -0.00002 -0.00040 -0.00080 10 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 11 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 12 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 13 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 14 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00005 15 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 16 2 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 17 2S 0.00012 0.00009 -0.00005 -0.00016 0.00019 18 2PX 0.00003 0.00002 0.00001 -0.00010 0.00014 19 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 21 3S -0.00070 -0.00042 0.00020 0.00045 -0.00042 22 3PX -0.00045 -0.00022 0.00024 0.00041 -0.00083 23 3PY 0.00007 -0.00008 -0.00011 0.00009 -0.00040 24 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 25 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 26 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 27 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 29 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 32 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 33 4 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 34 2S 0.00012 -0.00007 0.00009 0.00041 0.00059 35 5 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 36 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 37 6 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 38 2S -0.00013 -0.00005 0.00009 0.00041 -0.00059 39 7 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 40 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 41 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 42 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 43 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 44 3S 0.00019 0.00022 0.00100 -0.00005 0.00293 45 3PX 0.00003 0.00003 0.00004 -0.00002 0.00005 46 3PY 0.00007 0.00006 -0.00010 0.00043 0.00226 47 3PZ -0.00006 -0.00019 -0.00053 -0.00039 -0.00102 48 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 49 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 50 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 51 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 52 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 53 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 54 8 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 55 2S 0.00000 0.00009 0.00000 0.00027 0.00062 56 9 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 57 2S -0.00005 0.00007 0.00020 -0.00024 -0.00047 58 2PX -0.00004 0.00005 -0.00003 -0.00007 0.00021 59 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 60 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 61 3S -0.00014 -0.00002 -0.00135 0.00343 0.00608 62 3PX 0.00019 -0.00035 -0.00021 0.00181 0.00276 63 3PY 0.00001 -0.00016 -0.00075 0.00048 0.00163 64 3PZ 0.00006 -0.00025 -0.00046 -0.00055 -0.00020 65 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 66 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 67 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 68 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00008 69 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 70 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 71 10 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 72 2S 0.00002 -0.00006 -0.00021 0.00005 0.00002 73 11 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 74 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 75 2PX 0.00004 0.00002 -0.00006 -0.00001 -0.00004 76 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 77 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 78 3S -0.00015 0.00025 0.00100 -0.00004 -0.00293 79 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 80 3PY 0.00006 -0.00007 0.00010 -0.00043 0.00226 81 3PZ 0.00002 -0.00019 -0.00053 -0.00039 0.00102 82 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 83 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 84 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 85 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 86 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 87 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 88 12 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 89 2S 0.00002 0.00009 0.00000 0.00027 -0.00062 90 13 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 91 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 92 2PX 0.00005 0.00005 -0.00003 -0.00007 -0.00021 93 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 94 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 95 3S 0.00013 -0.00005 -0.00135 0.00344 -0.00607 96 3PX -0.00025 -0.00031 -0.00021 0.00181 -0.00276 97 3PY 0.00004 0.00016 0.00075 -0.00049 0.00163 98 3PZ -0.00010 -0.00024 -0.00046 -0.00055 0.00019 99 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 100 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 101 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 102 4XY 0.00002 0.00003 0.00003 -0.00002 0.00008 103 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 104 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 105 14 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 106 2S -0.00004 -0.00006 -0.00021 0.00005 -0.00002 107 15 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 108 2S 0.00003 0.00033 0.04861 -0.00070 0.00000 109 2PX -0.00002 -0.00017 -0.00070 0.00006 0.00000 110 2PY 0.00041 -0.00004 0.00000 0.00000 0.00018 111 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00027 -0.00293 -0.01442 0.00287 0.00000 113 3PX 0.00005 0.00057 0.00115 -0.00176 0.00000 114 3PY -0.00110 0.00010 0.00000 0.00000 0.00002 115 3PZ 0.00007 0.00078 0.00023 -0.00023 0.00000 116 4XX 0.00001 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00004 0.00041 -0.00876 -0.00007 0.00000 118 4ZZ 0.00001 0.00013 -0.00873 -0.00012 0.00000 119 4XY -0.00014 0.00001 0.00000 0.00000 -0.00001 120 4XZ 0.00001 0.00009 -0.00003 0.00019 0.00000 121 4YZ -0.00018 0.00002 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 -0.00001 -0.00021 0.70278 -0.70204 123 2S 0.00010 0.00013 -0.00042 0.03509 -0.03641 124 2PX 0.00026 0.00017 -0.00001 0.00037 -0.00025 125 2PY 0.00010 0.00009 0.00015 -0.00010 -0.00003 126 2PZ 0.00010 0.00005 -0.00003 0.00039 -0.00046 127 3S -0.00164 -0.00097 0.00127 -0.01066 0.02557 128 3PX -0.00138 -0.00059 0.00063 0.00022 0.00001 129 3PY -0.00030 -0.00035 -0.00049 -0.00072 -0.00485 130 3PZ -0.00040 -0.00002 0.00088 -0.00159 0.00470 131 4XX 0.00021 0.00012 0.00008 -0.00614 0.00585 132 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00577 133 4ZZ 0.00005 0.00002 -0.00008 -0.00607 0.00569 134 4XY 0.00007 0.00007 -0.00004 0.00005 0.00001 135 4XZ 0.00006 0.00005 0.00013 0.00006 -0.00004 136 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00021 0.70168 0.70314 138 2S -0.00008 0.00015 -0.00042 0.03503 0.03647 139 2PX -0.00022 0.00022 -0.00001 0.00037 0.00025 140 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00003 141 2PZ -0.00009 0.00007 -0.00003 0.00039 0.00046 142 3S 0.00143 -0.00125 0.00127 -0.01062 -0.02559 143 3PX 0.00125 -0.00083 0.00063 0.00022 -0.00001 144 3PY -0.00024 0.00040 0.00049 0.00073 -0.00485 145 3PZ 0.00039 -0.00009 0.00088 -0.00158 -0.00470 146 4XX -0.00018 0.00015 0.00008 -0.00613 -0.00585 147 4YY -0.00010 0.00002 -0.00008 -0.00639 -0.00578 148 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 149 4XY 0.00006 -0.00008 0.00004 -0.00005 0.00001 150 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 151 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 152 18 H 1S 0.00001 0.00015 -0.00003 -0.00020 0.00000 153 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 154 19 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00013 155 2S 0.00001 0.00010 0.00024 0.00150 -0.00097 156 20 H 1S -0.00007 0.00009 0.00005 -0.00020 0.00013 157 2S 0.00001 0.00010 0.00024 0.00150 0.00097 158 21 H 1S 0.00002 0.00018 -0.00020 0.00000 0.00000 159 2S 0.00001 0.00011 0.00232 0.00038 0.00000 160 22 O 1S -0.63546 0.76267 -0.00010 -0.00007 -0.00018 161 2S -0.01642 0.01978 -0.00015 -0.00012 -0.00066 162 2PX 0.00022 -0.00026 -0.00009 0.00008 0.00006 163 2PY -0.00052 0.00059 -0.00002 0.00000 -0.00002 164 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 165 3S -0.00842 0.01007 0.00201 0.00122 0.00549 166 3PX 0.00034 -0.00022 0.00064 -0.00060 -0.00151 167 3PY -0.00017 0.00042 0.00003 -0.00034 0.00063 168 3PZ 0.00007 -0.00007 0.00033 -0.00035 -0.00001 169 4XX 0.00528 -0.00631 -0.00025 -0.00036 -0.00056 170 4YY 0.00525 -0.00639 -0.00052 -0.00004 -0.00048 171 4ZZ 0.00526 -0.00630 -0.00010 -0.00017 -0.00041 172 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 173 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 174 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 175 23 O 1S 0.76267 0.63547 -0.00010 -0.00007 0.00018 176 2S 0.01972 0.01649 -0.00015 -0.00012 0.00066 177 2PX -0.00026 -0.00022 -0.00009 0.00008 -0.00006 178 2PY -0.00061 -0.00049 0.00002 0.00000 -0.00002 179 2PZ 0.00008 0.00008 -0.00005 0.00006 0.00001 180 3S 0.01010 0.00839 0.00201 0.00123 -0.00548 181 3PX -0.00038 -0.00015 0.00064 -0.00060 0.00151 182 3PY -0.00025 -0.00038 -0.00003 0.00034 0.00063 183 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00001 184 4XX -0.00633 -0.00525 -0.00025 -0.00036 0.00055 185 4YY -0.00632 -0.00534 -0.00052 -0.00004 0.00048 186 4ZZ 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-0.00001 -0.00002 16 2 C 1S 0.01187 0.01211 0.70227 -0.70201 0.00086 17 2S 0.00002 0.00038 0.03526 -0.03598 -0.00030 18 2PX 0.00038 0.00004 0.00016 -0.00019 -0.00003 19 2PY -0.00008 0.00002 -0.00003 0.00008 0.00009 20 2PZ 0.00020 0.00002 0.00004 -0.00003 -0.00016 21 3S 0.01036 0.00319 -0.01000 0.01941 0.00095 22 3PX 0.00365 0.00118 -0.00083 0.00159 0.00043 23 3PY -0.00114 0.00045 -0.00091 -0.00307 -0.00010 24 3PZ 0.00145 0.00053 -0.00031 0.00056 0.00090 25 4XX -0.00015 -0.00030 -0.00638 0.00610 -0.00007 26 4YY -0.00020 -0.00023 -0.00664 0.00596 -0.00013 27 4ZZ -0.00017 -0.00026 -0.00629 0.00603 -0.00007 28 4XY -0.00014 -0.00015 -0.00007 -0.00003 0.00000 29 4XZ 0.00000 -0.00004 -0.00007 0.00007 0.00009 30 4YZ -0.00007 -0.00007 -0.00002 -0.00001 0.00002 31 3 H 1S 0.00036 -0.00012 -0.00009 0.00028 0.00001 32 2S 0.00015 -0.00011 0.00181 0.00191 0.00050 33 4 H 1S 0.00030 -0.00011 -0.00010 0.00023 -0.00014 34 2S 0.00001 -0.00009 0.00176 0.00184 -0.00012 35 5 H 1S -0.00036 -0.00012 -0.00009 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-0.033265 0.360642 -0.008949 0.004491 0.608066 -0.037342 6 H -0.031501 0.365772 0.004491 -0.010915 -0.037342 0.590344 7 C -0.031765 -0.031480 0.005332 -0.004830 0.000989 0.002186 8 H 0.003128 -0.000074 -0.000189 0.000595 0.000019 -0.000019 9 C 0.324317 -0.043305 -0.035457 -0.025617 0.001162 0.001584 10 H -0.035480 0.005142 -0.001911 -0.002447 -0.000145 -0.000131 11 C -0.031480 -0.031766 0.000989 0.002185 0.005332 -0.004830 12 H -0.000074 0.003128 0.000019 -0.000019 -0.000189 0.000595 13 C -0.043305 0.324316 0.001162 0.001584 -0.035456 -0.025618 14 H 0.005142 -0.035479 -0.000145 -0.000131 -0.001911 -0.002447 15 C -0.000067 -0.000067 -0.000004 0.000002 -0.000004 0.000002 16 C -0.015262 -0.036239 0.001407 0.000212 -0.004650 0.003857 17 C -0.036239 -0.015262 -0.004650 0.003857 0.001407 0.000212 18 H -0.000109 -0.000109 -0.000003 0.000002 -0.000003 0.000002 19 H 0.000281 0.000328 -0.000351 0.000020 0.005100 -0.000217 20 H 0.000328 0.000281 0.005100 -0.000217 -0.000351 0.000020 21 H 0.000013 0.000013 0.000000 0.000000 0.000000 0.000000 22 O 0.002987 0.000216 0.000057 -0.000063 0.000001 0.000001 23 O 0.000216 0.002987 0.000001 0.000001 0.000057 -0.000063 7 8 9 10 11 12 1 C -0.031765 0.003128 0.324317 -0.035480 -0.031480 -0.000074 2 C -0.031480 -0.000074 -0.043305 0.005142 -0.031766 0.003128 3 H 0.005332 -0.000189 -0.035457 -0.001911 0.000989 0.000019 4 H -0.004830 0.000595 -0.025617 -0.002447 0.002185 -0.000019 5 H 0.000989 0.000019 0.001162 -0.000145 0.005332 -0.000189 6 H 0.002186 -0.000019 0.001584 -0.000131 -0.004830 0.000595 7 C 4.947629 0.369106 0.358595 -0.036216 0.660055 -0.046766 8 H 0.369106 0.589128 -0.044144 -0.005898 -0.046766 -0.006060 9 C 0.358595 -0.044144 5.078234 0.369029 -0.042522 0.005173 10 H -0.036216 -0.005898 0.369029 0.605002 0.005950 -0.000128 11 C 0.660055 -0.046766 -0.042522 0.005950 4.947631 0.369106 12 H -0.046766 -0.006060 0.005173 -0.000128 0.369106 0.589128 13 C -0.042523 0.005173 0.006092 0.000119 0.358595 -0.044144 14 H 0.005950 -0.000128 0.000119 0.000002 -0.036216 -0.005898 15 C -0.000448 -0.000157 -0.000433 -0.000357 -0.000448 -0.000157 16 C -0.027357 0.000100 -0.047075 0.005011 -0.026567 0.002318 17 C -0.026568 0.002318 0.340648 -0.035642 -0.027357 0.000100 18 H 0.001987 0.000419 0.002878 0.000106 0.001987 0.000419 19 H 0.000678 0.000017 0.002811 -0.000145 0.005473 -0.000168 20 H 0.005473 -0.000168 -0.057028 -0.003873 0.000678 0.000017 21 H 0.000436 -0.000003 -0.000393 -0.000002 0.000436 -0.000003 22 O 0.005853 0.000197 -0.050860 0.000563 -0.001084 -0.000030 23 O -0.001084 -0.000030 0.000026 -0.000059 0.005852 0.000197 13 14 15 16 17 18 1 C -0.043305 0.005142 -0.000067 -0.015262 -0.036239 -0.000109 2 C 0.324316 -0.035479 -0.000067 -0.036239 -0.015262 -0.000109 3 H 0.001162 -0.000145 -0.000004 0.001407 -0.004650 -0.000003 4 H 0.001584 -0.000131 0.000002 0.000212 0.003857 0.000002 5 H -0.035456 -0.001911 -0.000004 -0.004650 0.001407 -0.000003 6 H -0.025618 -0.002447 0.000002 0.003857 0.000212 0.000002 7 C -0.042523 0.005950 -0.000448 -0.027357 -0.026568 0.001987 8 H 0.005173 -0.000128 -0.000157 0.000100 0.002318 0.000419 9 C 0.006092 0.000119 -0.000433 -0.047075 0.340648 0.002878 10 H 0.000119 0.000002 -0.000357 0.005011 -0.035642 0.000106 11 C 0.358595 -0.036216 -0.000448 -0.026567 -0.027357 0.001987 12 H -0.044144 -0.005898 -0.000157 0.002318 0.000100 0.000419 13 C 5.078235 0.369029 -0.000433 0.340648 -0.047075 0.002878 14 H 0.369029 0.605002 -0.000358 -0.035643 0.005011 0.000106 15 C -0.000433 -0.000358 4.664988 -0.054767 -0.054768 0.353340 16 C 0.340648 -0.035643 -0.054767 4.900737 0.324464 0.000781 17 C -0.047075 0.005011 -0.054768 0.324464 4.900738 0.000781 18 H 0.002878 0.000106 0.353340 0.000781 0.000781 0.656813 19 H -0.057028 -0.003873 0.006336 0.365941 -0.032268 -0.000474 20 H 0.002811 -0.000145 0.006335 -0.032268 0.365941 -0.000474 21 H -0.000393 -0.000002 0.363674 0.003501 0.003501 -0.058010 22 O 0.000026 -0.000059 0.254597 -0.036113 0.239125 -0.049126 23 O -0.050859 0.000563 0.254598 0.239126 -0.036114 -0.049125 19 20 21 22 23 1 C 0.000281 0.000328 0.000013 0.002987 0.000216 2 C 0.000328 0.000281 0.000013 0.000216 0.002987 3 H -0.000351 0.005100 0.000000 0.000057 0.000001 4 H 0.000020 -0.000217 0.000000 -0.000063 0.000001 5 H 0.005100 -0.000351 0.000000 0.000001 0.000057 6 H -0.000217 0.000020 0.000000 0.000001 -0.000063 7 C 0.000678 0.005473 0.000436 0.005853 -0.001084 8 H 0.000017 -0.000168 -0.000003 0.000197 -0.000030 9 C 0.002811 -0.057028 -0.000393 -0.050860 0.000026 10 H -0.000145 -0.003873 -0.000002 0.000563 -0.000059 11 C 0.005473 0.000678 0.000436 -0.001084 0.005852 12 H -0.000168 0.000017 -0.000003 -0.000030 0.000197 13 C -0.057028 0.002811 -0.000393 0.000026 -0.050859 14 H -0.003873 -0.000145 -0.000002 -0.000059 0.000563 15 C 0.006336 0.006335 0.363674 0.254597 0.254598 16 C 0.365941 -0.032268 0.003501 -0.036113 0.239126 17 C -0.032268 0.365941 0.003501 0.239125 -0.036114 18 H -0.000474 -0.000474 -0.058010 -0.049126 -0.049125 19 H 0.615801 -0.004907 0.000139 0.002221 -0.042977 20 H -0.004907 0.615801 0.000139 -0.042977 0.002221 21 H 0.000139 0.000139 0.608288 -0.033405 -0.033405 22 O 0.002221 -0.042977 -0.033405 8.276394 -0.048525 23 O -0.042977 0.002221 -0.033405 -0.048525 8.276390 Mulliken charges: 1 1 C -0.274509 2 C -0.274509 3 H 0.134998 4 H 0.144016 5 H 0.134998 6 H 0.144016 7 C -0.115230 8 H 0.133436 9 C -0.143835 10 H 0.131512 11 C -0.115233 12 H 0.133436 13 C -0.143835 14 H 0.131513 15 C 0.208597 16 C 0.127840 17 C 0.127840 18 H 0.134937 19 H 0.137262 20 H 0.137262 21 H 0.145476 22 O -0.519995 23 O -0.519993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004504 2 C 0.004504 7 C 0.018206 9 C -0.012322 11 C 0.018203 13 C -0.012322 15 C 0.489010 16 C 0.265102 17 C 0.265103 22 O -0.519995 23 O -0.519993 Electronic spatial extent (au): = 1341.4509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7065 Y= 0.0000 Z= 0.1966 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1539 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0699 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1993 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= 2.0699 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7801 YYY= -0.0001 ZZZ= -1.9853 XYY= -6.9839 XXY= -0.0001 XXZ= 3.5930 XZZ= 5.4077 YZZ= 0.0000 YYZ= 1.8680 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7440 YYYY= -449.8656 ZZZZ= -349.8605 XXXY= -0.0001 XXXZ= 5.3206 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -2.1399 ZZZY= 0.0000 XXYY= -251.3968 XXZZ= -221.3081 YYZZ= -127.8328 XXYZ= 0.0001 YYXZ= -1.2544 ZZXY= -0.0001 N-N= 6.734231682794D+02 E-N=-2.512065173090D+03 KE= 4.958027265528D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026988 2 O -19.143378 29.026828 3 O -10.270607 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194622 15.894946 7 O -10.194595 15.886115 8 O -10.189193 15.882903 9 O -10.189003 15.889559 10 O -10.184175 15.875338 11 O -10.183340 15.888554 12 O -1.062299 2.255738 13 O -0.975050 2.721612 14 O -0.862055 1.367307 15 O -0.749316 1.503029 16 O -0.749017 1.588141 17 O -0.740854 1.500472 18 O -0.635642 1.702970 19 O -0.608708 1.633413 20 O -0.593041 1.371600 21 O -0.591996 1.505017 22 O -0.525715 0.966612 23 O -0.496555 1.162355 24 O -0.496076 1.535607 25 O -0.476913 1.404612 26 O -0.461078 1.153630 27 O -0.430349 1.516091 28 O -0.424518 1.176417 29 O -0.412460 1.269267 30 O -0.399823 1.305351 31 O -0.388166 1.491399 32 O -0.380016 1.268797 33 O -0.375241 1.496507 34 O -0.349135 1.575601 35 O -0.341694 1.546148 36 O -0.317051 2.237303 37 O -0.306494 1.454056 38 O -0.304426 1.567175 39 O -0.263319 1.625507 40 O -0.254037 2.189486 41 O -0.232296 1.765805 42 V 0.014651 1.386307 43 V 0.076409 0.914683 44 V 0.090377 1.350038 45 V 0.118449 0.915370 46 V 0.120944 1.817266 47 V 0.138024 1.108751 48 V 0.138627 1.076010 49 V 0.140896 1.175046 50 V 0.159235 1.440245 51 V 0.160339 1.268310 52 V 0.164348 1.640215 53 V 0.181108 1.309791 54 V 0.183457 1.195501 55 V 0.193299 1.293621 56 V 0.203017 1.864241 57 V 0.209771 1.606382 58 V 0.220322 1.616142 59 V 0.225136 1.275000 60 V 0.232673 2.130783 61 V 0.239157 1.404539 62 V 0.253657 1.723524 63 V 0.287097 2.017764 64 V 0.305838 2.090840 65 V 0.343195 1.933146 66 V 0.408033 2.410742 67 V 0.412389 1.918154 68 V 0.482746 1.607612 69 V 0.506958 2.122412 70 V 0.526590 1.946938 71 V 0.533429 1.863215 72 V 0.535195 2.535944 73 V 0.560567 2.158467 74 V 0.565130 2.150282 75 V 0.580683 1.931198 76 V 0.598616 2.466565 77 V 0.604584 2.211989 78 V 0.615488 2.524668 79 V 0.636346 2.137667 80 V 0.642308 2.751909 81 V 0.655597 2.567422 82 V 0.685630 2.595807 83 V 0.686646 2.198755 84 V 0.706732 2.309871 85 V 0.730991 2.093318 86 V 0.748715 2.239175 87 V 0.792505 2.422604 88 V 0.804222 2.459426 89 V 0.819108 2.390634 90 V 0.821388 2.792954 91 V 0.840747 2.596889 92 V 0.842288 2.616834 93 V 0.850296 2.702203 94 V 0.852733 2.619089 95 V 0.859692 2.396031 96 V 0.867689 2.727239 97 V 0.885343 2.435805 98 V 0.891053 2.855561 99 V 0.900763 2.620502 100 V 0.915171 2.574328 101 V 0.933402 2.636542 102 V 0.947345 2.710843 103 V 0.952838 2.742675 104 V 0.972260 2.646008 105 V 0.983413 2.472676 106 V 1.016669 2.588838 107 V 1.062584 2.431440 108 V 1.108948 2.953694 109 V 1.115769 2.582026 110 V 1.144389 2.617843 111 V 1.173011 2.460268 112 V 1.190632 2.700097 113 V 1.213620 2.298724 114 V 1.262721 2.376101 115 V 1.282977 2.652594 116 V 1.303548 2.449386 117 V 1.394129 2.986274 118 V 1.394241 2.855545 119 V 1.478132 2.625454 120 V 1.489911 2.640380 121 V 1.509255 2.693659 122 V 1.585383 2.838674 123 V 1.621981 2.816922 124 V 1.643413 2.805937 125 V 1.684786 2.915510 126 V 1.704429 2.920818 127 V 1.708143 3.022675 128 V 1.710744 3.001720 129 V 1.749012 3.081673 130 V 1.752897 3.012486 131 V 1.760332 3.012257 132 V 1.804250 3.119755 133 V 1.827235 3.129018 134 V 1.830311 3.007385 135 V 1.863304 3.133847 136 V 1.867577 3.529047 137 V 1.921849 3.403062 138 V 1.954412 3.383494 139 V 1.962551 3.270993 140 V 1.965893 3.687125 141 V 1.984667 3.646774 142 V 2.026459 3.626876 143 V 2.033226 3.577938 144 V 2.059639 3.697545 145 V 2.061257 3.435441 146 V 2.101088 3.471448 147 V 2.103515 3.448340 148 V 2.135380 3.676607 149 V 2.209531 3.849349 150 V 2.219998 3.608398 151 V 2.227669 3.693742 152 V 2.240457 3.931169 153 V 2.270751 3.666337 154 V 2.290144 3.603361 155 V 2.300672 3.686041 156 V 2.360651 3.795550 157 V 2.393668 3.832394 158 V 2.404775 3.767027 159 V 2.435907 3.868942 160 V 2.438751 3.878745 161 V 2.468037 3.905487 162 V 2.477892 3.933409 163 V 2.542282 4.019856 164 V 2.594181 4.087612 165 V 2.614507 4.250320 166 V 2.657462 4.208842 167 V 2.663082 4.129372 168 V 2.693781 4.168843 169 V 2.695749 4.199906 170 V 2.700900 4.188364 171 V 2.748108 4.372068 172 V 2.776001 4.305865 173 V 2.842174 4.448656 174 V 2.868865 4.656322 175 V 2.892163 4.605707 176 V 2.927127 4.640472 177 V 2.974184 4.520307 178 V 3.134821 5.056648 179 V 4.000831 10.711682 180 V 4.173517 10.585722 181 V 4.180508 10.210343 182 V 4.268644 10.215491 183 V 4.300147 10.339913 184 V 4.429667 10.541537 185 V 4.432002 10.746363 186 V 4.564374 10.571721 187 V 4.566313 10.657345 188 V 4.719087 11.136519 189 V 4.982370 11.915072 Total kinetic energy from orbitals= 4.958027265528D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008724273 -0.008364996 -0.000683806 2 6 -0.008725381 0.008365195 -0.000682691 3 1 0.001663541 0.000834442 0.002905789 4 1 0.005075985 0.001275075 -0.003089514 5 1 0.001663897 -0.000834482 0.002905546 6 1 0.005076596 -0.001274929 -0.003090029 7 6 0.000442966 0.003019892 -0.006775407 8 1 0.000525165 0.000149131 0.007338115 9 6 -0.001139267 -0.001543009 -0.004366731 10 1 0.000212807 0.008753277 -0.001313791 11 6 0.000444205 -0.003019706 -0.006774022 12 1 0.000525058 -0.000149647 0.007337538 13 6 -0.001139515 0.001542781 -0.004366868 14 1 0.000212347 -0.008752872 -0.001314127 15 6 -0.020027502 -0.000000335 -0.023117721 16 6 0.013406629 0.006355054 0.003680655 17 6 0.013406554 -0.006355226 0.003682097 18 1 0.007758725 0.000000326 -0.001546850 19 1 -0.006647802 -0.005531473 0.005124835 20 1 -0.006648209 0.005530987 0.005124313 21 1 -0.001551095 0.000000074 0.008277484 22 8 0.002094370 0.012019871 0.005372076 23 8 0.002094198 -0.012019428 0.005373109 ------------------------------------------------------------------- Cartesian Forces: Max 0.023117721 RMS 0.006489402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013945549 RMS 0.002958335 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39016 0.39106 0.50956 RFO step: Lambda=-7.61193656D-03 EMin= 3.63940495D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204474 RMS(Int)= 0.00079930 Iteration 2 RMS(Cart)= 0.00077157 RMS(Int)= 0.00031594 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92251 0.00292 0.00000 0.01427 0.01425 2.93676 R2 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R3 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R4 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R5 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R6 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R7 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R8 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R9 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R10 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R11 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R12 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R13 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R14 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R15 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R16 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R17 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R18 2.07545 -0.00359 0.00000 -0.01035 -0.01035 2.06510 R19 2.72092 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R20 2.72092 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R21 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R22 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R23 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71337 R24 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R25 2.72871 -0.00600 0.00000 -0.01529 -0.01533 2.71338 A1 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A2 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A3 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A4 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A5 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A6 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A7 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A8 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A9 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A10 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A11 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A12 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A13 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A14 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A15 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A16 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A17 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A18 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A19 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A20 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90228 A21 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A22 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A23 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A24 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A25 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A26 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A27 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A28 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A29 1.90120 -0.00118 0.00000 0.00102 0.00108 1.90229 A30 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A31 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A32 1.91523 0.00088 0.00000 0.00913 0.00886 1.92408 A33 1.91523 0.00088 0.00000 0.00913 0.00885 1.92408 A34 1.87252 0.00105 0.00000 0.01729 0.01662 1.88913 A35 1.87252 0.00105 0.00000 0.01729 0.01661 1.88913 A36 1.85504 0.00453 0.00000 0.02618 0.02586 1.88089 A37 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A38 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A39 1.94886 0.00294 0.00000 0.03686 0.03675 1.98561 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A41 1.83188 -0.00147 0.00000 0.00240 0.00215 1.83404 A42 1.81349 0.00193 0.00000 0.04131 0.04210 1.85560 A43 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A44 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A45 1.94885 0.00294 0.00000 0.03686 0.03675 1.98561 A46 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A47 1.83189 -0.00147 0.00000 0.00240 0.00215 1.83404 A48 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A49 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A50 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88983 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 2.04695 0.00109 0.00000 0.01576 0.01581 2.06276 D3 -2.13352 0.00110 0.00000 0.01923 0.01922 -2.11430 D4 -2.04692 -0.00109 0.00000 -0.01576 -0.01581 -2.06273 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 2.10273 0.00001 0.00000 0.00347 0.00341 2.10614 D7 2.13355 -0.00110 0.00000 -0.01923 -0.01922 2.11433 D8 -2.10270 -0.00001 0.00000 -0.00347 -0.00341 -2.10611 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 0.95546 0.00018 0.00000 0.00517 0.00522 0.96068 D11 3.10877 0.00081 0.00000 0.01124 0.01112 3.11989 D12 -1.07409 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D13 3.09392 -0.00029 0.00000 -0.00642 -0.00624 3.08768 D14 -1.03596 0.00034 0.00000 -0.00034 -0.00034 -1.03630 D15 1.06437 -0.00033 0.00000 -0.01744 -0.01754 1.04683 D16 -1.15811 -0.00044 0.00000 -0.00524 -0.00512 -1.16322 D17 0.99520 0.00019 0.00000 0.00083 0.00078 0.99599 D18 3.09553 -0.00048 0.00000 -0.01626 -0.01641 3.07911 D19 -0.95548 -0.00018 0.00000 -0.00517 -0.00522 -0.96070 D20 -3.10879 -0.00081 0.00000 -0.01124 -0.01112 -3.11991 D21 1.07407 -0.00014 0.00000 0.00585 0.00608 1.08015 D22 -3.09394 0.00029 0.00000 0.00642 0.00624 -3.08770 D23 1.03594 -0.00034 0.00000 0.00034 0.00034 1.03628 D24 -1.06439 0.00033 0.00000 0.01744 0.01754 -1.04685 D25 1.15808 0.00044 0.00000 0.00525 0.00512 1.16321 D26 -0.99522 -0.00019 0.00000 -0.00083 -0.00078 -0.99600 D27 -3.09555 0.00048 0.00000 0.01627 0.01642 -3.07913 D28 2.13550 -0.00098 0.00000 -0.00978 -0.00983 2.12567 D29 -0.01233 -0.00022 0.00000 -0.00745 -0.00753 -0.01985 D30 -2.15193 0.00089 0.00000 0.00584 0.00587 -2.14606 D31 -1.00626 -0.00105 0.00000 -0.00764 -0.00769 -1.01395 D32 3.12909 -0.00029 0.00000 -0.00531 -0.00539 3.12371 D33 0.98950 0.00082 0.00000 0.00798 0.00801 0.99750 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14140 -0.00007 0.00000 0.00234 0.00225 -3.13953 D36 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D37 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D38 1.07151 0.00100 0.00000 0.01072 0.01087 1.08238 D39 -1.16239 0.00346 0.00000 0.08347 0.08292 -1.07947 D40 3.09458 0.00101 0.00000 0.03330 0.03354 3.12812 D41 -0.93851 -0.00086 0.00000 -0.00919 -0.00915 -0.94766 D42 3.11077 0.00161 0.00000 0.06356 0.06291 -3.10951 D43 1.08455 -0.00085 0.00000 0.01339 0.01352 1.09808 D44 -3.09684 -0.00044 0.00000 -0.00524 -0.00513 -3.10197 D45 0.95244 0.00202 0.00000 0.06751 0.06693 1.01937 D46 -1.07377 -0.00043 0.00000 0.01733 0.01754 -1.05623 D47 1.00627 0.00105 0.00000 0.00764 0.00768 1.01395 D48 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D49 -0.98949 -0.00082 0.00000 -0.00799 -0.00802 -0.99750 D50 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D51 0.01233 0.00022 0.00000 0.00745 0.00752 0.01985 D52 2.15193 -0.00089 0.00000 -0.00584 -0.00587 2.14606 D53 -1.07152 -0.00100 0.00000 -0.01072 -0.01087 -1.08239 D54 1.16238 -0.00346 0.00000 -0.08347 -0.08293 1.07945 D55 -3.09459 -0.00101 0.00000 -0.03330 -0.03354 -3.12814 D56 0.93849 0.00086 0.00000 0.00919 0.00915 0.94764 D57 -3.11079 -0.00161 0.00000 -0.06356 -0.06291 3.10949 D58 -1.08458 0.00085 0.00000 -0.01339 -0.01352 -1.09810 D59 3.09682 0.00044 0.00000 0.00524 0.00513 3.10195 D60 -0.95246 -0.00202 0.00000 -0.06751 -0.06693 -1.01939 D61 1.07375 0.00043 0.00000 -0.01733 -0.01754 1.05621 D62 1.64395 0.00379 0.00000 0.04783 0.04800 1.69195 D63 -2.42474 -0.00415 0.00000 -0.02294 -0.02335 -2.44809 D64 -0.42583 -0.00030 0.00000 0.01731 0.01715 -0.40869 D65 -1.64393 -0.00379 0.00000 -0.04784 -0.04800 -1.69193 D66 2.42476 0.00415 0.00000 0.02294 0.02334 2.44810 D67 0.42585 0.00030 0.00000 -0.01731 -0.01715 0.40870 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.21233 -0.00402 0.00000 -0.07969 -0.07935 2.13299 D70 -2.09590 -0.00270 0.00000 -0.04309 -0.04296 -2.13886 D71 -2.21230 0.00402 0.00000 0.07969 0.07934 -2.13296 D72 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D73 1.97497 0.00132 0.00000 0.03660 0.03638 2.01135 D74 2.09593 0.00270 0.00000 0.04309 0.04296 2.13889 D75 -1.97493 -0.00132 0.00000 -0.03660 -0.03639 -2.01132 D76 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D77 1.81338 0.00154 0.00000 0.03115 0.03127 1.84465 D78 -0.25939 0.00073 0.00000 0.01459 0.01432 -0.24506 D79 -2.35867 0.00077 0.00000 0.02824 0.02901 -2.32966 D80 -1.81341 -0.00154 0.00000 -0.03115 -0.03126 -1.84467 D81 0.25935 -0.00073 0.00000 -0.01459 -0.01432 0.24503 D82 2.35863 -0.00077 0.00000 -0.02824 -0.02901 2.32963 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178874 0.001800 NO RMS Displacement 0.032082 0.001200 NO Predicted change in Energy=-4.146833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041670 -0.777019 -0.551355 2 6 0 -2.041668 0.777045 -0.551326 3 1 0 -2.119901 -1.169476 -1.573649 4 1 0 -2.903231 -1.169702 -0.001160 5 1 0 -2.119913 1.169540 -1.573605 6 1 0 -2.903220 1.169709 -0.001105 7 6 0 -0.621959 -0.667960 1.485434 8 1 0 -0.554344 -1.290389 2.373450 9 6 0 -0.729515 -1.291110 0.110449 10 1 0 -0.708623 -2.383651 0.145760 11 6 0 -0.621951 0.667920 1.485451 12 1 0 -0.554328 1.290325 2.373482 13 6 0 -0.729504 1.291107 0.110482 14 1 0 -0.708600 2.383646 0.145820 15 6 0 2.343624 0.000001 0.289908 16 6 0 0.435119 0.775072 -0.769024 17 6 0 0.435119 -0.775064 -0.769035 18 1 0 2.201634 0.000005 1.375095 19 1 0 0.349552 1.193909 -1.777627 20 1 0 0.349569 -1.193886 -1.777646 21 1 0 3.401482 -0.000001 0.015750 22 8 0 1.734621 -1.148695 -0.285943 23 8 0 1.734629 1.148697 -0.285952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554064 0.000000 3 H 1.097829 2.200047 0.000000 4 H 1.095080 2.198817 1.756795 0.000000 5 H 2.200047 1.097829 2.339016 2.925444 0.000000 6 H 2.198816 1.095080 2.925452 2.339411 1.756795 7 C 2.485152 2.872631 3.442868 2.768738 3.870141 8 H 3.321170 3.878238 4.247961 3.342246 4.907290 9 C 1.556928 2.537116 2.187271 2.179963 3.289991 10 H 2.200965 3.500419 2.534224 2.512282 4.192030 11 C 2.872635 2.485149 3.870138 3.284982 3.442867 12 H 3.878243 3.321166 4.907289 4.148253 4.247957 13 C 2.537115 1.556928 3.289980 3.285290 2.187274 14 H 3.500419 2.200966 4.192019 4.179029 2.534222 15 C 4.532361 4.532357 4.976302 5.383532 4.976310 16 C 2.931015 2.486336 3.310108 3.939079 2.707608 17 C 2.486337 2.931026 2.707599 3.448181 3.310136 18 H 4.724469 4.724458 5.360825 5.414974 5.360822 19 H 3.332603 2.719471 3.424236 4.395803 2.477998 20 H 2.719484 3.332632 2.478001 3.706372 3.424288 21 H 5.527501 5.527500 5.863405 6.412323 5.863418 22 O 3.803809 4.247265 4.063983 4.646635 4.678645 23 O 4.247265 3.803810 4.678621 5.192863 4.063986 6 7 8 9 10 6 H 0.000000 7 C 3.284962 0.000000 8 H 4.148229 1.086536 0.000000 9 C 3.285281 1.513429 2.269770 0.000000 10 H 4.179018 2.178493 2.486287 1.093310 0.000000 11 C 2.768723 1.335881 2.151299 2.395830 3.333822 12 H 3.342230 2.151299 2.580714 3.437414 4.299378 13 C 2.179961 2.395830 3.437415 2.582217 3.674986 14 H 2.512287 3.333822 4.299379 3.674986 4.767296 15 C 5.383519 3.266518 3.795322 3.338167 3.875408 16 C 3.448180 2.877905 3.888484 2.529616 3.481739 17 C 3.939082 2.492291 3.334637 1.547956 2.175441 18 H 5.414948 2.903623 3.202693 3.443536 3.957610 19 H 3.706365 3.880459 4.921402 3.302202 4.197390 20 H 4.395829 3.445018 4.249466 2.176873 2.496958 21 H 6.412314 4.335229 4.782510 4.329095 4.753067 22 O 5.192851 2.987030 3.511667 2.499875 2.771448 23 O 4.646636 3.462883 4.273283 3.490243 4.316635 11 12 13 14 15 11 C 0.000000 12 H 1.086536 0.000000 13 C 1.513429 2.269770 0.000000 14 H 2.178493 2.486288 1.093310 0.000000 15 C 3.266508 3.795306 3.338153 3.875383 0.000000 16 C 2.492295 3.334642 1.547956 2.175440 2.316132 17 C 2.877899 3.888477 2.529616 3.481738 2.316135 18 H 2.903604 3.202660 3.443509 3.957565 1.094437 19 H 3.445019 4.249471 2.176870 2.496960 3.110698 20 H 3.880460 4.921402 3.302213 4.197401 3.110692 21 H 4.335221 4.782497 4.329085 4.753048 1.092806 22 O 3.462854 4.273248 3.490229 4.316617 1.421968 23 O 2.987052 3.511691 2.499878 2.771443 1.421967 16 17 18 19 20 16 C 0.000000 17 C 1.550136 0.000000 18 H 2.884190 2.884199 0.000000 19 H 1.095457 2.213919 3.846462 0.000000 20 H 2.213918 1.095457 3.846465 2.387795 0.000000 21 H 3.164794 3.164793 1.813134 3.735760 3.735746 22 O 2.371277 1.435857 2.072839 3.103439 2.036072 23 O 1.435856 2.371276 2.072839 2.036070 3.103423 21 22 23 21 H 0.000000 22 O 2.046690 0.000000 23 O 2.046687 2.297392 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038950 -0.777017 -0.565863 2 6 0 -2.038947 0.777047 -0.565833 3 1 0 -2.111105 -1.169473 -1.588604 4 1 0 -2.903765 -1.169700 -0.020798 5 1 0 -2.111116 1.169543 -1.588558 6 1 0 -2.903753 1.169711 -0.020739 7 6 0 -0.631366 -0.667962 1.479326 8 1 0 -0.569029 -1.290391 2.367727 9 6 0 -0.730751 -1.291110 0.103726 10 1 0 -0.710070 -2.383650 0.139159 11 6 0 -0.631357 0.667919 1.479344 12 1 0 -0.569012 1.290323 2.367763 13 6 0 -0.730738 1.291107 0.103762 14 1 0 -0.710044 2.383646 0.139225 15 6 0 2.341269 0.000000 0.301443 16 6 0 0.439090 0.775073 -0.768810 17 6 0 0.439089 -0.775063 -0.768822 18 1 0 2.192833 0.000002 1.385767 19 1 0 0.359517 1.193911 -1.777903 20 1 0 0.359533 -1.193884 -1.777924 21 1 0 3.400737 -0.000003 0.033576 22 8 0 1.735697 -1.148696 -0.278018 23 8 0 1.735707 1.148696 -0.278024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391915 1.1590127 1.0566829 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1479721033 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Endo\endo_pdt_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003123 0.000000 Ang= -0.36 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) = -500.585294522 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000730588 -0.001048815 -0.000625448 2 6 -0.000730757 0.001048799 -0.000625159 3 1 0.000553616 0.000229060 0.000030905 4 1 0.000693049 0.000213399 0.000187315 5 1 0.000553799 -0.000229041 0.000030861 6 1 0.000693049 -0.000213439 0.000187201 7 6 0.000052200 -0.003884483 -0.001276255 8 1 0.000087120 0.001079422 0.000857574 9 6 -0.000114146 -0.000417141 0.000885836 10 1 -0.000084505 -0.000380018 -0.000025528 11 6 0.000052331 0.003884537 -0.001275834 12 1 0.000087068 -0.001079411 0.000857485 13 6 -0.000114141 0.000417141 0.000885729 14 1 -0.000084600 0.000380044 -0.000025467 15 6 -0.007297548 -0.000000156 -0.008430091 16 6 0.005339867 0.002322945 0.001614576 17 6 0.005340004 -0.002322877 0.001615053 18 1 0.002039639 -0.000000023 0.002533181 19 1 -0.001180605 -0.000409178 -0.000774897 20 1 -0.001180696 0.000409042 -0.000774915 21 1 0.002176800 -0.000000115 0.002023212 22 8 -0.003075404 0.005433957 0.001062159 23 8 -0.003075552 -0.005433647 0.001062506 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430091 RMS 0.002241613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066612 RMS 0.000916448 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3728D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38991 0.39050 0.51772 RFO step: Lambda=-5.08791766D-04 EMin= 3.65912819D-03 Quartic linear search produced a step of 0.16916. Iteration 1 RMS(Cart)= 0.00719031 RMS(Int)= 0.00008112 Iteration 2 RMS(Cart)= 0.00004978 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R2 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R3 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R4 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R5 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R6 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R7 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R8 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R9 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R10 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R11 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R12 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R13 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R14 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R15 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R16 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R17 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R18 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R19 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R20 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R21 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93187 R22 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R23 2.71337 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R24 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 A1 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A2 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A3 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A4 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A5 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A6 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A7 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A8 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A9 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A10 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A11 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A12 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A13 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A14 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A15 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A16 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A17 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A18 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A19 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A20 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A21 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A22 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A23 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A24 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A25 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A26 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A27 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A28 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A29 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A30 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A31 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A32 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A33 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A34 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A35 1.88913 0.00061 0.00281 0.00615 0.00878 1.89790 A36 1.88089 0.00036 0.00437 -0.00001 0.00428 1.88518 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A39 1.98561 0.00004 0.00622 -0.00610 0.00010 1.98572 A40 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A44 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A45 1.98561 0.00004 0.00622 -0.00610 0.00010 1.98571 A46 1.96312 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A47 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A48 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A49 1.88984 0.00050 -0.00174 0.00340 0.00172 1.89155 A50 1.88983 0.00050 -0.00174 0.00340 0.00172 1.89155 D1 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D2 2.06276 0.00036 0.00267 0.00463 0.00731 2.07007 D3 -2.11430 0.00015 0.00325 0.00143 0.00468 -2.10962 D4 -2.06273 -0.00036 -0.00267 -0.00464 -0.00732 -2.07005 D5 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D6 2.10614 -0.00021 0.00058 -0.00320 -0.00264 2.10350 D7 2.11433 -0.00015 -0.00325 -0.00144 -0.00469 2.10964 D8 -2.10611 0.00021 -0.00058 0.00319 0.00263 -2.10348 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 0.96068 -0.00027 0.00088 -0.00560 -0.00471 0.95597 D11 3.11989 0.00004 0.00188 -0.00092 0.00094 3.12083 D12 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D13 3.08768 -0.00032 -0.00106 -0.00673 -0.00776 3.07992 D14 -1.03630 -0.00001 -0.00006 -0.00205 -0.00211 -1.03841 D15 1.04683 0.00000 -0.00297 -0.00096 -0.00394 1.04289 D16 -1.16322 -0.00021 -0.00087 -0.00399 -0.00483 -1.16806 D17 0.99599 0.00011 0.00013 0.00069 0.00081 0.99680 D18 3.07911 0.00012 -0.00278 0.00178 -0.00102 3.07810 D19 -0.96070 0.00027 -0.00088 0.00560 0.00471 -0.95598 D20 -3.11991 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D21 1.08015 -0.00006 0.00103 -0.00017 0.00090 1.08105 D22 -3.08770 0.00032 0.00106 0.00673 0.00776 -3.07994 D23 1.03628 0.00001 0.00006 0.00205 0.00212 1.03840 D24 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D25 1.16321 0.00021 0.00087 0.00399 0.00484 1.16804 D26 -0.99600 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D27 -3.07913 -0.00012 0.00278 -0.00177 0.00102 -3.07811 D28 2.12567 0.00044 -0.00166 0.00703 0.00536 2.13104 D29 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D30 -2.14606 -0.00042 0.00099 -0.00300 -0.00201 -2.14806 D31 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00924 D32 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D33 0.99750 -0.00044 0.00135 -0.00401 -0.00265 0.99485 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.13953 -0.00002 0.00038 -0.00108 -0.00070 -3.14023 D36 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.08238 0.00008 0.00184 -0.00058 0.00129 1.08367 D39 -1.07947 0.00031 0.01403 -0.00010 0.01383 -1.06564 D40 3.12812 -0.00045 0.00567 -0.00599 -0.00027 3.12784 D41 -0.94766 0.00020 -0.00155 0.00414 0.00260 -0.94506 D42 -3.10951 0.00043 0.01064 0.00462 0.01514 -3.09436 D43 1.09808 -0.00033 0.00229 -0.00126 0.00104 1.09912 D44 -3.10197 0.00000 -0.00087 -0.00088 -0.00172 -3.10369 D45 1.01937 0.00024 0.01132 -0.00040 0.01081 1.03018 D46 -1.05623 -0.00053 0.00297 -0.00629 -0.00329 -1.05952 D47 1.01395 -0.00042 0.00130 -0.00602 -0.00471 1.00924 D48 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D49 -0.99750 0.00044 -0.00136 0.00401 0.00266 -0.99485 D50 -2.12567 -0.00044 0.00166 -0.00703 -0.00536 -2.13103 D51 0.01985 0.00001 0.00127 -0.00289 -0.00160 0.01825 D52 2.14606 0.00042 -0.00099 0.00300 0.00201 2.14807 D53 -1.08239 -0.00008 -0.00184 0.00059 -0.00128 -1.08368 D54 1.07945 -0.00031 -0.01403 0.00011 -0.01382 1.06563 D55 -3.12814 0.00045 -0.00567 0.00599 0.00028 -3.12785 D56 0.94764 -0.00020 0.00155 -0.00413 -0.00260 0.94504 D57 3.10949 -0.00043 -0.01064 -0.00462 -0.01514 3.09435 D58 -1.09810 0.00033 -0.00229 0.00127 -0.00103 -1.09913 D59 3.10195 0.00000 0.00087 0.00089 0.00173 3.10368 D60 -1.01939 -0.00024 -0.01132 0.00041 -0.01081 -1.03019 D61 1.05621 0.00053 -0.00297 0.00629 0.00330 1.05951 D62 1.69195 0.00109 0.00812 0.01016 0.01833 1.71028 D63 -2.44809 -0.00119 -0.00395 -0.00745 -0.01152 -2.45960 D64 -0.40869 0.00004 0.00290 0.00302 0.00590 -0.40279 D65 -1.69193 -0.00109 -0.00812 -0.01016 -0.01834 -1.71027 D66 2.44810 0.00119 0.00395 0.00744 0.01151 2.45961 D67 0.40870 -0.00004 -0.00290 -0.00302 -0.00590 0.40279 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.13299 -0.00033 -0.01342 0.00085 -0.01251 2.12048 D70 -2.13886 0.00013 -0.00727 0.00746 0.00022 -2.13864 D71 -2.13296 0.00033 0.01342 -0.00086 0.01250 -2.12046 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 2.01135 0.00046 0.00615 0.00661 0.01272 2.02407 D74 2.13889 -0.00013 0.00727 -0.00747 -0.00023 2.13866 D75 -2.01132 -0.00046 -0.00616 -0.00662 -0.01273 -2.02405 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 1.84465 0.00018 0.00529 -0.00019 0.00511 1.84976 D78 -0.24506 0.00013 0.00242 0.00192 0.00429 -0.24077 D79 -2.32966 0.00029 0.00491 0.00169 0.00675 -2.32291 D80 -1.84467 -0.00018 -0.00529 0.00020 -0.00510 -1.84978 D81 0.24503 -0.00013 -0.00242 -0.00191 -0.00428 0.24075 D82 2.32963 -0.00029 -0.00491 -0.00168 -0.00674 2.32289 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029421 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036991 -0.778360 -0.554773 2 6 0 -2.036989 0.778383 -0.554747 3 1 0 -2.104888 -1.169413 -1.577707 4 1 0 -2.898439 -1.171666 -0.008019 5 1 0 -2.104895 1.169470 -1.577668 6 1 0 -2.898431 1.171673 -0.007972 7 6 0 -0.621734 -0.669118 1.486676 8 1 0 -0.552830 -1.280470 2.383094 9 6 0 -0.729152 -1.294302 0.113768 10 1 0 -0.709364 -2.386724 0.147650 11 6 0 -0.621729 0.669081 1.486693 12 1 0 -0.552820 1.280411 2.383126 13 6 0 -0.729144 1.294301 0.113801 14 1 0 -0.709347 2.386721 0.147709 15 6 0 2.334358 -0.000002 0.280360 16 6 0 0.433468 0.775744 -0.765938 17 6 0 0.433467 -0.775732 -0.765952 18 1 0 2.213445 -0.000004 1.371931 19 1 0 0.333990 1.187347 -1.776811 20 1 0 0.334000 -1.187316 -1.776834 21 1 0 3.397824 -0.000004 0.017929 22 8 0 1.726560 -1.144031 -0.286332 23 8 0 1.726568 1.144033 -0.286328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556743 0.000000 3 H 1.097236 2.201128 0.000000 4 H 1.093491 2.200841 1.758877 0.000000 5 H 2.201128 1.097236 2.338883 2.928213 0.000000 6 H 2.200840 1.093491 2.928218 2.343340 1.758877 7 C 2.486443 2.874998 3.441000 2.769486 3.869157 8 H 3.329551 3.882334 4.255486 3.351290 4.909048 9 C 1.556787 2.540349 2.183880 2.176161 3.289954 10 H 2.200643 3.503406 2.531045 2.508516 4.191748 11 C 2.875001 2.486441 3.869156 3.287236 3.441000 12 H 3.882338 3.329548 4.909048 4.151167 4.255483 13 C 2.540349 1.556787 3.289947 3.286590 2.183882 14 H 3.503406 2.200643 4.191740 4.180729 2.531043 15 C 4.517962 4.517960 4.952458 5.370114 4.952464 16 C 2.926260 2.479469 3.299372 3.932996 2.693921 17 C 2.479470 2.926267 2.693915 3.439888 3.299390 18 H 4.731198 4.731191 5.358720 5.422953 5.358719 19 H 3.313447 2.698562 3.397364 4.375176 2.447067 20 H 2.698569 3.313466 2.447069 3.684781 3.397398 21 H 5.520058 5.520058 5.847513 6.404404 5.847522 22 O 3.790791 4.234623 4.043302 4.633448 4.658314 23 O 4.234623 3.790793 4.658298 5.179827 4.043304 6 7 8 9 10 6 H 0.000000 7 C 3.287223 0.000000 8 H 4.151151 1.087228 0.000000 9 C 3.286583 1.512373 2.276208 0.000000 10 H 4.180721 2.179643 2.499102 1.093126 0.000000 11 C 2.769476 1.338198 2.146866 2.398194 3.337463 12 H 3.351278 2.146866 2.560881 3.436601 4.297643 13 C 2.176160 2.398194 3.436601 2.588603 3.681234 14 H 2.508519 3.337463 4.297644 3.681234 4.773446 15 C 5.370106 3.262115 3.794331 3.329874 3.870181 16 C 3.439887 2.876691 3.888086 2.531929 3.484525 17 C 3.932997 2.489809 3.338268 1.547420 2.176241 18 H 5.422937 2.915325 3.211592 3.452110 3.967129 19 H 3.684777 3.874303 4.917457 3.295929 4.191196 20 H 4.375193 3.439833 4.254427 2.171662 2.496162 21 H 6.404399 4.331487 4.779253 4.326237 4.752078 22 O 5.179818 2.980535 3.512844 2.492626 2.768818 23 O 4.633450 3.456238 4.266109 3.483693 4.311420 11 12 13 14 15 11 C 0.000000 12 H 1.087228 0.000000 13 C 1.512373 2.276208 0.000000 14 H 2.179643 2.499103 1.093126 0.000000 15 C 3.262110 3.794322 3.329866 3.870166 0.000000 16 C 2.489813 3.338272 1.547420 2.176241 2.304323 17 C 2.876688 3.888082 2.531929 3.484525 2.304324 18 H 2.915314 3.211573 3.452093 3.967101 1.098248 19 H 3.439834 4.254430 2.171660 2.496163 3.105354 20 H 3.874304 4.917458 3.295936 4.191203 3.105349 21 H 4.331483 4.779248 4.326231 4.752068 1.095367 22 O 3.456220 4.266087 3.483684 4.311410 1.413988 23 O 2.980551 3.512862 2.492630 2.768816 1.413987 16 17 18 19 20 16 C 0.000000 17 C 1.551476 0.000000 18 H 2.888008 2.888013 0.000000 19 H 1.095982 2.210296 3.854443 0.000000 20 H 2.210296 1.095982 3.854445 2.374663 0.000000 21 H 3.162853 3.162852 1.798909 3.744058 3.744049 22 O 2.363821 1.427505 2.072605 3.097758 2.040269 23 O 1.427504 2.363820 2.072606 2.040267 3.097748 21 22 23 21 H 0.000000 22 O 2.048046 0.000000 23 O 2.048045 2.288064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032727 -0.778362 -0.569190 2 6 0 -2.032726 0.778380 -0.569170 3 1 0 -2.094503 -1.169419 -1.592510 4 1 0 -2.897431 -1.171667 -0.027598 5 1 0 -2.094511 1.169464 -1.592480 6 1 0 -2.897423 1.171673 -0.027560 7 6 0 -0.629708 -0.669113 1.480688 8 1 0 -0.566167 -1.280462 2.377505 9 6 0 -0.728911 -1.294302 0.107165 10 1 0 -0.709325 -2.386724 0.141168 11 6 0 -0.629703 0.669086 1.480700 12 1 0 -0.566158 1.280419 2.377528 13 6 0 -0.728903 1.294301 0.107188 14 1 0 -0.709310 2.386722 0.141210 15 6 0 2.333548 0.000000 0.292075 16 6 0 0.438951 0.775741 -0.765579 17 6 0 0.438951 -0.775735 -0.765587 18 1 0 2.206107 0.000001 1.382904 19 1 0 0.345522 1.187340 -1.777030 20 1 0 0.345532 -1.187323 -1.777044 21 1 0 3.398564 -0.000003 0.036011 22 8 0 1.729151 -1.144032 -0.278238 23 8 0 1.729158 1.144032 -0.278243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387981 1.1642235 1.0614587 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1336592460 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Endo\endo_pdt_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000138 0.000000 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) = -500.585670325 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020304 0.000312576 -0.000024908 2 6 0.000020344 -0.000312582 -0.000024925 3 1 -0.000016224 0.000056629 -0.000164575 4 1 -0.000461681 0.000083691 0.000175186 5 1 -0.000016183 -0.000056622 -0.000164594 6 1 -0.000461747 -0.000083666 0.000175142 7 6 -0.000161079 -0.001030143 -0.000225988 8 1 0.000027278 0.000409691 -0.000182557 9 6 -0.000287325 0.000624142 0.000754566 10 1 0.000008623 -0.000486012 0.000036128 11 6 -0.000160860 0.001030107 -0.000226014 12 1 0.000027295 -0.000409677 -0.000182555 13 6 -0.000287350 -0.000624075 0.000754561 14 1 0.000008584 0.000485988 0.000036147 15 6 0.000270464 -0.000000127 -0.000764789 16 6 0.001284900 0.001192474 0.000418203 17 6 0.001284998 -0.001192604 0.000418332 18 1 0.000104301 0.000000072 0.000759239 19 1 0.000100932 0.000153497 -0.000575734 20 1 0.000100883 -0.000153515 -0.000575663 21 1 0.000711213 0.000000004 -0.000119137 22 8 -0.001058804 0.001004245 -0.000148200 23 8 -0.001058866 -0.001004092 -0.000147864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284998 RMS 0.000528786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845612 RMS 0.000256539 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5717D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24310002D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07029 -0.07029 Iteration 1 RMS(Cart)= 0.00577243 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R2 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R3 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R4 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R5 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R6 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R7 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R8 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R9 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R10 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R11 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R12 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R13 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R14 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R15 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R16 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R17 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R18 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R19 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R20 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R21 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R22 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R23 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 A1 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A2 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A3 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A4 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A5 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A6 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A7 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A8 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A9 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A10 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A11 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A12 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A13 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A14 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A15 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A16 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A17 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A18 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A19 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A20 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A21 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A22 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A23 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A24 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A25 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A26 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A27 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A28 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A29 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90131 A30 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A31 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A32 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A33 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A34 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A35 1.89790 0.00027 0.00062 0.00143 0.00204 1.89995 A36 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98572 0.00045 0.00001 0.00327 0.00328 1.98899 A40 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A43 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A44 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A45 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A46 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A47 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A48 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A49 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A50 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 2.07007 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D3 -2.10962 -0.00002 0.00033 0.00010 0.00042 -2.10920 D4 -2.07005 0.00011 -0.00051 0.00123 0.00071 -2.06934 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 2.10350 0.00009 -0.00019 0.00133 0.00114 2.10464 D7 2.10964 0.00002 -0.00033 -0.00010 -0.00043 2.10921 D8 -2.10348 -0.00009 0.00018 -0.00133 -0.00115 -2.10463 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.95597 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D11 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D12 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D13 3.07992 -0.00001 -0.00055 -0.00063 -0.00117 3.07875 D14 -1.03841 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D15 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D16 -1.16806 0.00013 -0.00034 0.00142 0.00108 -1.16697 D17 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D18 3.07810 0.00004 -0.00007 0.00062 0.00055 3.07864 D19 -0.95598 0.00001 0.00033 -0.00029 0.00004 -0.95595 D20 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D21 1.08105 0.00010 0.00006 0.00051 0.00057 1.08163 D22 -3.07994 0.00001 0.00055 0.00063 0.00118 -3.07876 D23 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D24 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D25 1.16804 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D26 -0.99681 -0.00006 -0.00006 -0.00043 -0.00048 -0.99729 D27 -3.07811 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D28 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D29 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D30 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D31 -1.00924 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D32 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D33 0.99485 0.00008 -0.00019 0.00082 0.00064 0.99548 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D36 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D39 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06324 D40 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D41 -0.94506 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D42 -3.09436 0.00007 0.00106 0.00132 0.00239 -3.09198 D43 1.09912 -0.00010 0.00007 0.00015 0.00021 1.09933 D44 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D45 1.03018 0.00005 0.00076 0.00168 0.00244 1.03262 D46 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D47 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D48 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D49 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99548 D50 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D51 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D52 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D53 -1.08368 0.00004 -0.00009 0.00011 0.00002 -1.08366 D54 1.06563 0.00003 -0.00097 -0.00142 -0.00239 1.06324 D55 -3.12785 0.00020 0.00002 -0.00024 -0.00022 -3.12807 D56 0.94504 -0.00005 -0.00018 0.00021 0.00003 0.94507 D57 3.09435 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D58 -1.09913 0.00010 -0.00007 -0.00014 -0.00021 -1.09934 D59 3.10368 -0.00004 0.00012 -0.00014 -0.00003 3.10366 D60 -1.03019 -0.00005 -0.00076 -0.00168 -0.00243 -1.03263 D61 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D62 1.71028 0.00008 0.00129 0.01239 0.01368 1.72396 D63 -2.45960 0.00016 -0.00081 0.01123 0.01042 -2.44918 D64 -0.40279 0.00028 0.00041 0.01304 0.01345 -0.38934 D65 -1.71027 -0.00008 -0.00129 -0.01240 -0.01368 -1.72395 D66 2.45961 -0.00016 0.00081 -0.01124 -0.01043 2.44919 D67 0.40279 -0.00028 -0.00042 -0.01304 -0.01345 0.38934 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.12048 -0.00005 -0.00088 -0.00090 -0.00178 2.11870 D70 -2.13864 -0.00029 0.00002 -0.00289 -0.00288 -2.14152 D71 -2.12046 0.00005 0.00088 0.00089 0.00177 -2.11869 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 2.02407 -0.00024 0.00089 -0.00199 -0.00110 2.02297 D74 2.13866 0.00029 -0.00002 0.00288 0.00287 2.14153 D75 -2.02405 0.00024 -0.00089 0.00199 0.00109 -2.02295 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 1.84976 -0.00005 0.00036 0.00748 0.00784 1.85760 D78 -0.24077 0.00007 0.00030 0.00737 0.00768 -0.23309 D79 -2.32291 0.00017 0.00047 0.00923 0.00971 -2.31320 D80 -1.84978 0.00005 -0.00036 -0.00747 -0.00784 -1.85761 D81 0.24075 -0.00007 -0.00030 -0.00736 -0.00767 0.23308 D82 2.32289 -0.00017 -0.00047 -0.00922 -0.00971 2.31319 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045446 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-3.114475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038580 -0.778114 -0.556093 2 6 0 -2.038578 0.778136 -0.556071 3 1 0 -2.103667 -1.168160 -1.579734 4 1 0 -2.902947 -1.169680 -0.011715 5 1 0 -2.103669 1.168212 -1.579700 6 1 0 -2.902940 1.169689 -0.011676 7 6 0 -0.628002 -0.669335 1.488050 8 1 0 -0.560119 -1.277879 2.385919 9 6 0 -0.731615 -1.294432 0.115883 10 1 0 -0.712435 -2.387506 0.150277 11 6 0 -0.627998 0.669299 1.488067 12 1 0 -0.560111 1.277820 2.385950 13 6 0 -0.731608 1.294431 0.115915 14 1 0 -0.712423 2.387503 0.150336 15 6 0 2.342744 -0.000003 0.275223 16 6 0 0.435011 0.776500 -0.761882 17 6 0 0.435009 -0.776486 -0.761898 18 1 0 2.237494 -0.000009 1.369860 19 1 0 0.336348 1.187025 -1.774242 20 1 0 0.336354 -1.186990 -1.774266 21 1 0 3.404640 -0.000003 0.001276 22 8 0 1.727004 -1.142972 -0.282918 23 8 0 1.727010 1.142974 -0.282907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556251 0.000000 3 H 1.097366 2.200044 0.000000 4 H 1.093984 2.199420 1.759981 0.000000 5 H 2.200044 1.097366 2.336372 2.926288 0.000000 6 H 2.199419 1.093984 2.926292 2.339370 1.759981 7 C 2.485978 2.874600 3.440598 2.770381 3.868496 8 H 3.330322 3.881796 4.256875 3.353982 4.908364 9 C 1.557657 2.540711 2.184855 2.178652 3.289704 10 H 2.201763 3.504122 2.532838 2.511509 4.191835 11 C 2.874602 2.485977 3.868496 3.287337 3.440598 12 H 3.881798 3.330321 4.908364 4.150655 4.256873 13 C 2.540711 1.557657 3.289700 3.286768 2.184856 14 H 3.504122 2.201763 4.191831 4.180695 2.532837 15 C 4.526869 4.526867 4.957421 5.382169 4.957424 16 C 2.928793 2.482136 3.300829 3.936030 2.695767 17 C 2.482137 2.928796 2.695764 3.443737 3.300839 18 H 4.753899 4.753894 5.376836 5.449863 5.376834 19 H 3.314505 2.700260 3.396823 4.376482 2.447833 20 H 2.700266 3.314517 2.447835 3.687811 3.396844 21 H 5.526732 5.526731 5.848558 6.415135 5.848563 22 O 3.793069 4.236140 4.044306 4.637964 4.658033 23 O 4.236140 3.793070 4.658025 5.182511 4.044306 6 7 8 9 10 6 H 0.000000 7 C 3.287329 0.000000 8 H 4.150646 1.086785 0.000000 9 C 3.286764 1.511398 2.276565 0.000000 10 H 4.180691 2.179192 2.500513 1.093783 0.000000 11 C 2.770376 1.338634 2.145285 2.397887 3.337793 12 H 3.353976 2.145285 2.555699 3.434982 4.296051 13 C 2.178652 2.397887 3.434982 2.588863 3.682147 14 H 2.511511 3.337794 4.296051 3.682147 4.775009 15 C 5.382164 3.277848 3.809805 3.339553 3.879420 16 C 3.443736 2.877956 3.888368 2.533821 3.487062 17 C 3.936030 2.490731 3.339225 1.549122 2.178090 18 H 5.449853 2.945002 3.239131 3.473269 3.986177 19 H 3.687808 3.875383 4.917961 3.297082 4.192970 20 H 4.376492 3.441026 4.256650 2.173653 2.499013 21 H 6.415132 4.349794 4.799875 4.335583 4.761584 22 O 5.182505 2.984413 3.517360 2.495354 2.772614 23 O 4.637965 3.459312 4.267801 3.484942 4.313100 11 12 13 14 15 11 C 0.000000 12 H 1.086785 0.000000 13 C 1.511398 2.276565 0.000000 14 H 2.179192 2.500513 1.093783 0.000000 15 C 3.277844 3.809799 3.339547 3.879410 0.000000 16 C 2.490733 3.339227 1.549122 2.178090 2.306077 17 C 2.877954 3.888365 2.533821 3.487062 2.306078 18 H 2.944994 3.239117 3.473257 3.986159 1.099685 19 H 3.441026 4.256652 2.173652 2.499014 3.104024 20 H 3.875384 4.917961 3.297086 4.192974 3.104021 21 H 4.349791 4.799870 4.335579 4.761577 1.096664 22 O 3.459299 4.267785 3.484935 4.313093 1.413165 23 O 2.984423 3.517372 2.495356 2.772613 1.413164 16 17 18 19 20 16 C 0.000000 17 C 1.552986 0.000000 18 H 2.897626 2.897630 0.000000 19 H 1.096876 2.211323 3.861189 0.000000 20 H 2.211323 1.096876 3.861190 2.374016 0.000000 21 H 3.162921 3.162921 1.798680 3.738438 3.738432 22 O 2.362843 1.425828 2.073316 3.096265 2.039600 23 O 1.425827 2.362843 2.073317 2.039598 3.096258 21 22 23 21 H 0.000000 22 O 2.049782 0.000000 23 O 2.049781 2.285946 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033329 -0.778119 -0.573284 2 6 0 -2.033327 0.778132 -0.573270 3 1 0 -2.091415 -1.168171 -1.597343 4 1 0 -2.901397 -1.169682 -0.034826 5 1 0 -2.091418 1.168202 -1.597323 6 1 0 -2.901391 1.169688 -0.034801 7 6 0 -0.636761 -0.669326 1.480456 8 1 0 -0.575018 -1.277865 2.378772 9 6 0 -0.730988 -1.294432 0.107617 10 1 0 -0.712044 -2.387505 0.142148 11 6 0 -0.636757 0.669307 1.480465 12 1 0 -0.575011 1.277834 2.378788 13 6 0 -0.730983 1.294431 0.107633 14 1 0 -0.712034 2.387504 0.142178 15 6 0 2.342208 -0.000001 0.287966 16 6 0 0.441611 0.776496 -0.762164 17 6 0 0.441610 -0.776491 -0.762170 18 1 0 2.229477 0.000000 1.381857 19 1 0 0.349873 1.187014 -1.775177 20 1 0 0.349879 -1.187001 -1.775187 21 1 0 3.405953 -0.000002 0.021287 22 8 0 1.730300 -1.142973 -0.274365 23 8 0 1.730305 1.142973 -0.274368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401213 1.1612030 1.0588841 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119247067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Endo\endo_pdt_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000691 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701004 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250210 0.000136890 -0.000058980 2 6 0.000250228 -0.000136885 -0.000058900 3 1 -0.000038997 -0.000046459 -0.000024527 4 1 -0.000019174 -0.000070081 0.000044335 5 1 -0.000038959 0.000046474 -0.000024521 6 1 -0.000019217 0.000070082 0.000044294 7 6 0.000130948 -0.000139861 -0.000073756 8 1 -0.000003264 0.000024561 -0.000076593 9 6 -0.000091198 -0.000002542 0.000342757 10 1 -0.000005202 -0.000089872 -0.000029084 11 6 0.000130918 0.000139882 -0.000073799 12 1 -0.000003257 -0.000024554 -0.000076589 13 6 -0.000091200 0.000002571 0.000342757 14 1 -0.000005221 0.000089864 -0.000029064 15 6 0.000236101 -0.000000062 0.000267545 16 6 0.000250539 0.000267841 -0.000239455 17 6 0.000250604 -0.000267881 -0.000239366 18 1 -0.000110121 0.000000014 0.000057598 19 1 0.000015786 0.000036044 -0.000066626 20 1 0.000015758 -0.000036087 -0.000066573 21 1 -0.000063233 -0.000000035 -0.000272917 22 8 -0.000520973 -0.000199943 0.000155643 23 8 -0.000521075 0.000200039 0.000155818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521075 RMS 0.000163646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389250 RMS 0.000088602 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2478D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15060 0.16000 Eigenvalues --- 0.16866 0.18519 0.21745 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29837 0.32514 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34909 0.35921 0.36215 0.36249 Eigenvalues --- 0.37303 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00325467D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98061 0.03843 -0.01904 Iteration 1 RMS(Cart)= 0.00124861 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R2 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R3 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R4 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R5 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R6 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R7 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R8 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R9 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R10 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R11 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R12 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R13 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R14 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R15 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R16 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R17 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R18 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R19 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R20 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R21 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R22 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R24 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 A1 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A2 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A3 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A4 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A5 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A6 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A7 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A8 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A9 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A10 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A11 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A12 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A13 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A14 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A15 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A16 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A17 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A18 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A19 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A20 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A21 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A22 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A23 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A24 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A25 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A26 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A27 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A28 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A29 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A30 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A32 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A33 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A34 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A35 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A36 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A44 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A45 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A46 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A47 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A48 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A49 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A50 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D3 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D4 -2.06934 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D7 2.10921 0.00004 -0.00008 0.00057 0.00049 2.10969 D8 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D11 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12019 D12 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D13 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D14 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D15 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D16 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D17 0.99729 0.00000 0.00001 0.00016 0.00017 0.99745 D18 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D19 -0.95595 0.00009 0.00009 0.00084 0.00093 -0.95502 D20 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D21 1.08163 0.00002 0.00001 0.00020 0.00021 1.08183 D22 -3.07876 0.00003 0.00012 0.00030 0.00042 -3.07834 D23 1.04017 -0.00004 0.00001 -0.00050 -0.00049 1.03967 D24 -1.04119 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D25 1.16697 0.00008 0.00011 0.00064 0.00076 1.16772 D26 -0.99729 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D27 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D28 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D29 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D30 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D31 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D32 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D33 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14150 0.00004 0.00001 0.00002 0.00004 3.14153 D36 -3.14150 -0.00004 -0.00001 -0.00002 -0.00004 -3.14153 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.08366 -0.00001 0.00002 -0.00009 -0.00007 1.08359 D39 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D40 3.12806 -0.00005 -0.00001 -0.00144 -0.00145 3.12662 D41 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D42 -3.09198 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D43 1.09933 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D44 -3.10366 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D45 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D46 -1.05926 -0.00004 -0.00007 -0.00155 -0.00161 -1.06087 D47 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D48 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D49 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D50 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D51 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D52 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D53 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D54 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D55 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D56 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D57 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D58 -1.09934 0.00005 -0.00002 0.00182 0.00180 -1.09753 D59 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D60 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D61 1.05925 0.00004 0.00007 0.00155 0.00162 1.06087 D62 1.72396 0.00001 0.00008 0.00562 0.00570 1.72966 D63 -2.44918 0.00016 -0.00042 0.00674 0.00631 -2.44287 D64 -0.38934 0.00005 -0.00015 0.00550 0.00536 -0.38398 D65 -1.72395 -0.00001 -0.00008 -0.00562 -0.00571 -1.72966 D66 2.44919 -0.00016 0.00042 -0.00674 -0.00632 2.44287 D67 0.38934 -0.00005 0.00015 -0.00551 -0.00536 0.38399 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11870 0.00011 -0.00020 0.00141 0.00120 2.11991 D70 -2.14152 0.00023 0.00006 0.00248 0.00254 -2.13898 D71 -2.11869 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02297 0.00013 0.00026 0.00107 0.00134 2.02431 D74 2.14153 -0.00023 -0.00006 -0.00249 -0.00255 2.13899 D75 -2.02295 -0.00013 -0.00026 -0.00108 -0.00134 -2.02430 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 1.85760 -0.00004 -0.00005 0.00190 0.00184 1.85944 D78 -0.23309 0.00004 -0.00007 0.00327 0.00320 -0.22989 D79 -2.31320 -0.00002 -0.00006 0.00223 0.00217 -2.31103 D80 -1.85761 0.00004 0.00005 -0.00189 -0.00184 -1.85945 D81 0.23308 -0.00004 0.00007 -0.00327 -0.00320 0.22988 D82 2.31319 0.00002 0.00006 -0.00223 -0.00217 2.31102 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005755 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-4.993646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038581 -0.778053 -0.556465 2 6 0 -2.038579 0.778074 -0.556444 3 1 0 -2.103871 -1.168331 -1.580074 4 1 0 -2.903026 -1.169603 -0.011939 5 1 0 -2.103871 1.168380 -1.580042 6 1 0 -2.903021 1.169612 -0.011905 7 6 0 -0.627075 -0.669402 1.487384 8 1 0 -0.558305 -1.277491 2.385327 9 6 0 -0.732042 -1.294665 0.115770 10 1 0 -0.713117 -2.387917 0.150057 11 6 0 -0.627072 0.669367 1.487401 12 1 0 -0.558299 1.277434 2.385358 13 6 0 -0.732036 1.294664 0.115802 14 1 0 -0.713106 2.387915 0.150115 15 6 0 2.341898 -0.000004 0.276345 16 6 0 0.434805 0.776971 -0.762015 17 6 0 0.434803 -0.776955 -0.762032 18 1 0 2.239898 -0.000013 1.371556 19 1 0 0.337449 1.188082 -1.774468 20 1 0 0.337451 -1.188043 -1.774494 21 1 0 3.402871 -0.000004 -0.001769 22 8 0 1.724872 -1.143303 -0.279914 23 8 0 1.724878 1.143305 -0.279896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556127 0.000000 3 H 1.097431 2.200131 0.000000 4 H 1.094113 2.199364 1.760028 0.000000 5 H 2.200131 1.097431 2.336711 2.926390 0.000000 6 H 2.199364 1.094113 2.926392 2.339215 1.760028 7 C 2.486257 2.874851 3.440808 2.770943 3.868782 8 H 3.330885 3.882084 4.257358 3.355032 4.908687 9 C 1.557509 2.540701 2.184894 2.178330 3.290029 10 H 2.201747 3.504211 2.532773 2.511222 4.192218 11 C 2.874852 2.486257 3.868782 3.287826 3.440807 12 H 3.882085 3.330885 4.908687 4.151237 4.257357 13 C 2.540701 1.557509 3.290026 3.286659 2.184895 14 H 3.504211 2.201747 4.192215 4.180663 2.532772 15 C 4.526316 4.526315 4.957433 5.381477 4.957435 16 C 2.928821 2.481912 3.301257 3.936099 2.695783 17 C 2.481913 2.928823 2.695781 3.443532 3.301263 18 H 4.756890 4.756887 5.380095 5.452675 5.380093 19 H 3.315831 2.701333 3.398605 4.377883 2.449129 20 H 2.701336 3.315838 2.449131 3.688852 3.398617 21 H 5.524713 5.524713 5.846387 6.413455 5.846390 22 O 3.791236 4.234587 4.043553 4.635725 4.657627 23 O 4.234587 3.791237 4.657622 5.180621 4.043553 6 7 8 9 10 6 H 0.000000 7 C 3.287821 0.000000 8 H 4.151231 1.086648 0.000000 9 C 3.286657 1.511058 2.276262 0.000000 10 H 4.180660 2.179252 2.500689 1.093953 0.000000 11 C 2.770939 1.338768 2.145054 2.397876 3.338094 12 H 3.355028 2.145054 2.554924 3.434663 4.295967 13 C 2.178330 2.397876 3.434663 2.589329 3.682789 14 H 2.511222 3.338094 4.295967 3.682789 4.775832 15 C 5.381474 3.275593 3.806699 3.339317 3.879586 16 C 3.443532 2.877391 3.887524 2.534505 3.487996 17 C 3.936100 2.489784 3.338064 1.549222 2.178261 18 H 5.452669 2.946359 3.238769 3.476428 3.989291 19 H 3.688850 3.875594 4.917857 3.298612 4.194669 20 H 4.377890 3.440807 4.256112 2.174462 2.499457 21 H 6.413452 4.348118 4.798032 4.334451 4.760938 22 O 5.180618 2.979863 3.512039 2.493172 2.770872 23 O 4.635726 3.455556 4.263401 3.483777 4.312563 11 12 13 14 15 11 C 0.000000 12 H 1.086648 0.000000 13 C 1.511058 2.276262 0.000000 14 H 2.179253 2.500689 1.093953 0.000000 15 C 3.275591 3.806695 3.339313 3.879580 0.000000 16 C 2.489785 3.338065 1.549222 2.178261 2.306272 17 C 2.877390 3.887522 2.534505 3.487995 2.306272 18 H 2.946354 3.238761 3.476421 3.989279 1.099951 19 H 3.440807 4.256114 2.174461 2.499457 3.104062 20 H 3.875595 4.917857 3.298615 4.194672 3.104060 21 H 4.348117 4.798030 4.334449 4.760934 1.096818 22 O 3.455548 4.263392 3.483773 4.312559 1.413250 23 O 2.979869 3.512046 2.493173 2.770871 1.413250 16 17 18 19 20 16 C 0.000000 17 C 1.553926 0.000000 18 H 2.900723 2.900725 0.000000 19 H 1.097065 2.212662 3.863722 0.000000 20 H 2.212662 1.097065 3.863723 2.376125 0.000000 21 H 3.160867 3.160867 1.799591 3.735080 3.735076 22 O 2.363080 1.425106 2.073576 3.097416 2.039782 23 O 1.425106 2.363080 2.073576 2.039781 3.097412 21 22 23 21 H 0.000000 22 O 2.049433 0.000000 23 O 2.049432 2.286608 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033609 -0.778060 -0.571718 2 6 0 -2.033608 0.778068 -0.571710 3 1 0 -2.093086 -1.168346 -1.595677 4 1 0 -2.901131 -1.169606 -0.032105 5 1 0 -2.093087 1.168365 -1.595665 6 1 0 -2.901127 1.169609 -0.032090 7 6 0 -0.633729 -0.669390 1.480112 8 1 0 -0.570058 -1.277472 2.378436 9 6 0 -0.730907 -1.294665 0.107929 10 1 0 -0.712175 -2.387916 0.142332 11 6 0 -0.633727 0.669378 1.480117 12 1 0 -0.570054 1.277452 2.378446 13 6 0 -0.730903 1.294664 0.107940 14 1 0 -0.712169 2.387915 0.142351 15 6 0 2.342071 0.000000 0.285943 16 6 0 0.440903 0.776965 -0.763235 17 6 0 0.440903 -0.776962 -0.763238 18 1 0 2.233855 0.000000 1.380557 19 1 0 0.349297 1.188067 -1.776227 20 1 0 0.349301 -1.188058 -1.776234 21 1 0 3.404606 -0.000001 0.013857 22 8 0 1.728215 -1.143304 -0.273801 23 8 0 1.728218 1.143304 -0.273802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400980 1.1621974 1.0594350 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015330613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Endo\endo_pdt_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000430 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707272 A.U. after 7 cycles NFock= 7 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 0.000059499 0.000033991 0.000038933 2 6 0.000059507 -0.000033980 0.000038986 3 1 -0.000010007 -0.000025426 0.000013938 4 1 0.000006988 -0.000023184 -0.000015974 5 1 -0.000009991 0.000025434 0.000013933 6 1 0.000006972 0.000023180 -0.000016005 7 6 0.000024642 0.000092982 0.000003121 8 1 0.000011781 -0.000043567 -0.000011523 9 6 -0.000076763 -0.000025852 0.000002045 10 1 0.000004346 0.000022013 -0.000017268 11 6 0.000024676 -0.000092963 0.000003092 12 1 0.000011785 0.000043559 -0.000011526 13 6 -0.000076785 0.000025868 0.000002055 14 1 0.000004343 -0.000022018 -0.000017266 15 6 0.000412637 -0.000000037 0.000182083 16 6 -0.000019576 -0.000047683 -0.000167102 17 6 -0.000019552 0.000047659 -0.000167036 18 1 -0.000072961 0.000000019 -0.000133059 19 1 0.000001132 -0.000042417 0.000021560 20 1 0.000001120 0.000042383 0.000021590 21 1 -0.000080966 -0.000000022 -0.000077761 22 8 -0.000131380 -0.000128344 0.000146522 23 8 -0.000131446 0.000128405 0.000146660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412637 RMS 0.000082426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132127 RMS 0.000032199 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.27D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4049D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15288 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23933 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28820 Eigenvalues --- 0.29993 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39455 0.52140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.32950922D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39861 -0.35935 -0.06183 0.02258 Iteration 1 RMS(Cart)= 0.00120152 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R2 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R3 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R4 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R5 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R6 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R7 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R8 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R9 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R10 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R11 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R12 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R13 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R14 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R15 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R16 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R17 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R20 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R22 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R23 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R24 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 A1 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A2 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A3 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A4 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A5 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A6 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A7 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A8 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A9 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A10 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A11 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A12 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A13 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A14 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A15 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A16 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A17 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A18 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A20 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A21 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A22 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A23 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A24 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A25 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A26 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A27 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A28 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A29 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A30 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A31 1.92002 0.00009 0.00091 0.00018 0.00109 1.92112 A32 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A33 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A34 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A35 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A36 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00060 0.00063 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A46 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A49 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D3 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D4 -2.06923 0.00000 0.00024 -0.00015 0.00009 -2.06913 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.10427 0.00000 -0.00004 0.00007 0.00002 2.10429 D7 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D8 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D11 3.12019 0.00001 -0.00005 0.00023 0.00018 3.12038 D12 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D13 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D14 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D15 1.04148 0.00002 0.00014 0.00022 0.00036 1.04183 D16 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D17 0.99745 -0.00001 0.00007 -0.00006 0.00001 0.99747 D18 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D19 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D20 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D21 1.08183 -0.00001 0.00009 -0.00017 -0.00009 1.08175 D22 -3.07834 0.00000 0.00004 -0.00001 0.00003 -3.07830 D23 1.03967 -0.00002 -0.00018 -0.00027 -0.00045 1.03922 D24 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D25 1.16772 0.00002 0.00015 0.00033 0.00047 1.16820 D26 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D27 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D28 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D29 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D30 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D31 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D32 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D33 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D36 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D39 -1.06433 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D40 3.12662 -0.00001 -0.00056 -0.00017 -0.00074 3.12588 D41 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D42 -3.09342 -0.00001 -0.00082 0.00018 -0.00065 -3.09407 D43 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D44 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D45 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D46 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D47 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D48 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D49 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D50 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D51 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D52 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D53 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D54 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 D55 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D56 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D57 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D58 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D59 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D60 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D61 1.06087 0.00000 0.00056 0.00018 0.00074 1.06160 D62 1.72966 -0.00003 0.00240 0.00256 0.00495 1.73462 D63 -2.44287 0.00007 0.00319 0.00271 0.00590 -2.43696 D64 -0.38398 0.00007 0.00253 0.00361 0.00614 -0.37784 D65 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D66 2.44287 -0.00007 -0.00319 -0.00271 -0.00590 2.43697 D67 0.38399 -0.00007 -0.00253 -0.00361 -0.00614 0.37785 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D70 -2.13898 0.00006 0.00090 0.00044 0.00134 -2.13764 D71 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02431 0.00004 0.00020 0.00061 0.00081 2.02512 D74 2.13899 -0.00006 -0.00090 -0.00044 -0.00134 2.13765 D75 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D78 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D79 -2.31103 0.00003 0.00110 0.00218 0.00327 -2.30775 D80 -1.85945 -0.00002 -0.00092 -0.00202 -0.00295 -1.86239 D81 0.22988 -0.00003 -0.00148 -0.00210 -0.00358 0.22630 D82 2.31102 -0.00003 -0.00109 -0.00217 -0.00327 2.30775 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008154 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.504634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038944 -0.778002 -0.556775 2 6 0 -2.038942 0.778023 -0.556755 3 1 0 -2.104044 -1.168529 -1.580319 4 1 0 -2.903521 -1.169725 -0.012499 5 1 0 -2.104041 1.168575 -1.580290 6 1 0 -2.903517 1.169734 -0.012469 7 6 0 -0.627398 -0.669415 1.487175 8 1 0 -0.557837 -1.277633 2.384940 9 6 0 -0.732759 -1.294643 0.115693 10 1 0 -0.713854 -2.387933 0.149769 11 6 0 -0.627395 0.669381 1.487191 12 1 0 -0.557832 1.277577 2.384971 13 6 0 -0.732755 1.294642 0.115724 14 1 0 -0.713846 2.387932 0.149827 15 6 0 2.343021 -0.000005 0.276614 16 6 0 0.434687 0.777029 -0.761520 17 6 0 0.434686 -0.777012 -0.761538 18 1 0 2.244213 -0.000016 1.371992 19 1 0 0.338429 1.188076 -1.774121 20 1 0 0.338428 -1.188035 -1.774149 21 1 0 3.402860 -0.000004 -0.005732 22 8 0 1.723640 -1.143571 -0.277048 23 8 0 1.723644 1.143573 -0.277025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556025 0.000000 3 H 1.097448 2.200224 0.000000 4 H 1.094155 2.199416 1.759893 0.000000 5 H 2.200224 1.097448 2.337104 2.926565 0.000000 6 H 2.199416 1.094155 2.926565 2.339459 1.759893 7 C 2.486360 2.874924 3.440802 2.771294 3.868853 8 H 3.331215 3.882392 4.257457 3.355830 4.908944 9 C 1.557321 2.540520 2.184670 2.178129 3.290017 10 H 2.201579 3.504043 2.532347 2.510977 4.192193 11 C 2.874924 2.486360 3.868853 3.288181 3.440802 12 H 3.882392 3.331215 4.908944 4.152036 4.257456 13 C 2.540520 1.557321 3.290017 3.286605 2.184670 14 H 3.504043 2.201579 4.192192 4.180664 2.532347 15 C 4.527851 4.527851 4.958834 5.383125 4.958834 16 C 2.928975 2.482090 3.301633 3.936308 2.696078 17 C 2.482090 2.928976 2.696077 3.443676 3.301636 18 H 4.761390 4.761389 5.384134 5.457490 5.384133 19 H 3.316519 2.702224 3.399532 4.378673 2.450227 20 H 2.702226 3.316522 2.450228 3.689712 3.399537 21 H 5.524686 5.524686 5.845576 6.413948 5.845577 22 O 3.790636 4.234121 4.043550 4.634791 4.657854 23 O 4.234121 3.790637 4.657852 5.179959 4.043550 6 7 8 9 10 6 H 0.000000 7 C 3.288179 0.000000 8 H 4.152034 1.086623 0.000000 9 C 3.286604 1.510951 2.276042 0.000000 10 H 4.180663 2.179320 2.500619 1.093985 0.000000 11 C 2.771293 1.338797 2.145147 2.397812 3.338165 12 H 3.355828 2.145147 2.555210 3.434609 4.296096 13 C 2.178128 2.397811 3.434609 2.589285 3.682782 14 H 2.510977 3.338165 4.296096 3.682782 4.775866 15 C 5.383124 3.276730 3.806882 3.341019 3.881079 16 C 3.443676 2.876953 3.886766 2.534612 3.488063 17 C 3.936308 2.489238 3.337071 1.549323 2.178231 18 H 5.457487 2.950849 3.241890 3.480906 3.993261 19 H 3.689711 3.875455 4.917398 3.298899 4.194818 20 H 4.378675 3.440642 4.255507 2.174927 2.499703 21 H 6.413947 4.349696 4.799455 4.335225 4.761693 22 O 5.179957 2.977362 3.508460 2.492180 2.769835 23 O 4.634791 3.453509 4.260687 3.483251 4.312202 11 12 13 14 15 11 C 0.000000 12 H 1.086623 0.000000 13 C 1.510951 2.276042 0.000000 14 H 2.179320 2.500619 1.093985 0.000000 15 C 3.276729 3.806880 3.341017 3.881077 0.000000 16 C 2.489239 3.337072 1.549323 2.178231 2.307215 17 C 2.876952 3.886766 2.534612 3.488063 2.307216 18 H 2.950847 3.241887 3.480903 3.993256 1.099825 19 H 3.440642 4.255507 2.174927 2.499703 3.104101 20 H 3.875455 4.917398 3.298900 4.194819 3.104100 21 H 4.349696 4.799454 4.335224 4.761691 1.096803 22 O 3.453506 4.260683 3.483249 4.312200 1.413477 23 O 2.977365 3.508463 2.492181 2.769835 1.413477 16 17 18 19 20 16 C 0.000000 17 C 1.554042 0.000000 18 H 2.903456 2.903457 0.000000 19 H 1.097081 2.212727 3.865437 0.000000 20 H 2.212727 1.097081 3.865437 2.376111 0.000000 21 H 3.159912 3.159912 1.800163 3.732221 3.732219 22 O 2.363221 1.424955 2.073173 3.097840 2.040122 23 O 1.424955 2.363221 2.073173 2.040122 3.097838 21 22 23 21 H 0.000000 22 O 2.049668 0.000000 23 O 2.049667 2.287144 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034089 -0.778011 -0.570919 2 6 0 -2.034089 0.778014 -0.570915 3 1 0 -2.094182 -1.168548 -1.594765 4 1 0 -2.901317 -1.169729 -0.030874 5 1 0 -2.094182 1.168556 -1.594760 6 1 0 -2.901315 1.169730 -0.030868 7 6 0 -0.632555 -0.669401 1.479909 8 1 0 -0.567385 -1.277609 2.378009 9 6 0 -0.731208 -1.294643 0.107934 10 1 0 -0.712468 -2.387933 0.142114 11 6 0 -0.632554 0.669396 1.479911 12 1 0 -0.567384 1.277601 2.378014 13 6 0 -0.731206 1.294642 0.107939 14 1 0 -0.712465 2.387933 0.142123 15 6 0 2.343747 0.000000 0.283882 16 6 0 0.440512 0.777022 -0.763580 17 6 0 0.440512 -0.777020 -0.763582 18 1 0 2.239583 0.000000 1.378763 19 1 0 0.349207 1.188058 -1.776644 20 1 0 0.349208 -1.188054 -1.776647 21 1 0 3.404954 -0.000001 0.006722 22 8 0 1.727082 -1.143572 -0.272791 23 8 0 1.727084 1.143572 -0.272792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623322 1.0593506 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093444291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Endo\endo_pdt_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000019789 -0.000026141 0.000028260 2 6 -0.000019786 0.000026149 0.000028277 3 1 -0.000002786 0.000002508 0.000007379 4 1 0.000014628 0.000007306 -0.000019030 5 1 -0.000002782 -0.000002505 0.000007375 6 1 0.000014627 -0.000007305 -0.000019037 7 6 0.000013794 0.000120105 0.000036121 8 1 0.000004278 -0.000033217 0.000014015 9 6 -0.000011635 -0.000040290 -0.000100451 10 1 0.000003065 0.000042722 0.000003875 11 6 0.000013810 -0.000120115 0.000036123 12 1 0.000004279 0.000033216 0.000014018 13 6 -0.000011655 0.000040299 -0.000100463 14 1 0.000003066 -0.000042716 0.000003873 15 6 -0.000024451 -0.000000021 -0.000003642 16 6 -0.000043607 -0.000164819 -0.000032652 17 6 -0.000043606 0.000164800 -0.000032608 18 1 0.000027557 0.000000016 -0.000056171 19 1 -0.000001660 -0.000025195 0.000025564 20 1 -0.000001668 0.000025180 0.000025576 21 1 -0.000043912 -0.000000007 -0.000007420 22 8 0.000064132 -0.000090857 0.000070472 23 8 0.000064103 0.000090887 0.000070546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164819 RMS 0.000049790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110140 RMS 0.000021022 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1086D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06888 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24126 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53472161D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34799 -0.40179 0.04207 0.01163 0.00011 Iteration 1 RMS(Cart)= 0.00072555 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R2 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R3 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R4 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R5 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R6 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R9 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R10 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R11 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R12 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R13 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R14 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R17 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R18 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 A1 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A2 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A3 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A4 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A5 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A6 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A7 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A8 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A9 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A10 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A11 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A12 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A13 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A14 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A15 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A16 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A17 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A20 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A21 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A22 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A23 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A24 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A25 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A26 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A27 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A28 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A29 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A30 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A31 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A47 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A48 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A50 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D3 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D4 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D7 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D8 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D11 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D12 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D13 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D14 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D15 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D16 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D17 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D18 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D19 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D20 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D21 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D22 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D23 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D24 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D25 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D26 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D27 -3.07852 -0.00001 0.00003 -0.00011 -0.00007 -3.07860 D28 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D29 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D30 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D31 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D32 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D33 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D36 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D39 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D40 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D41 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D42 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D43 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D44 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D45 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D46 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D47 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D48 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D49 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D50 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D51 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D52 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D53 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D54 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D55 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D56 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D57 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D58 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D59 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D60 -1.03101 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D61 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D62 1.73462 0.00003 0.00125 0.00187 0.00313 1.73774 D63 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D64 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D65 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73774 D66 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D67 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D70 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D71 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02512 0.00001 0.00022 0.00004 0.00026 2.02537 D74 2.13765 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D75 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86239 0.00002 0.00083 0.00092 0.00176 1.86415 D78 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D79 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30603 D80 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D81 0.22630 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D82 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.109382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039186 -0.777980 -0.556985 2 6 0 -2.039184 0.778000 -0.556966 3 1 0 -2.104141 -1.168507 -1.580539 4 1 0 -2.903864 -1.169732 -0.012928 5 1 0 -2.104138 1.168553 -1.580511 6 1 0 -2.903860 1.169742 -0.012899 7 6 0 -0.627718 -0.669391 1.487222 8 1 0 -0.557947 -1.277791 2.384880 9 6 0 -0.733117 -1.294556 0.115637 10 1 0 -0.714150 -2.387804 0.149684 11 6 0 -0.627716 0.669358 1.487238 12 1 0 -0.557943 1.277736 2.384911 13 6 0 -0.733113 1.294556 0.115668 14 1 0 -0.714143 2.387803 0.149741 15 6 0 2.343567 -0.000006 0.276550 16 6 0 0.434697 0.776913 -0.761060 17 6 0 0.434695 -0.776895 -0.761078 18 1 0 2.247180 -0.000018 1.372062 19 1 0 0.338954 1.187828 -1.773737 20 1 0 0.338952 -1.187785 -1.773765 21 1 0 3.402704 -0.000004 -0.008241 22 8 0 1.723197 -1.143823 -0.275627 23 8 0 1.723200 1.143826 -0.275601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555979 0.000000 3 H 1.097449 2.200184 0.000000 4 H 1.094137 2.199388 1.759819 0.000000 5 H 2.200184 1.097449 2.337060 2.926509 0.000000 6 H 2.199388 1.094137 2.926509 2.339474 1.759819 7 C 2.486527 2.875045 3.440945 2.771576 3.868958 8 H 3.331433 3.882627 4.257605 3.356260 4.909137 9 C 1.557269 2.540412 2.184630 2.178130 3.289911 10 H 2.201508 3.503910 2.532278 2.510974 4.192053 11 C 2.875045 2.486527 3.868958 3.288404 3.440945 12 H 3.882627 3.331433 4.909137 4.152478 4.257605 13 C 2.540412 1.557269 3.289911 3.286550 2.184630 14 H 3.503910 2.201508 4.192053 4.180598 2.532278 15 C 4.528636 4.528636 4.959463 5.384012 4.959463 16 C 2.929067 2.482285 3.301803 3.936384 2.696398 17 C 2.482285 2.929067 2.696398 3.443839 3.301803 18 H 4.764386 4.764386 5.386763 5.460740 5.386762 19 H 3.316690 2.702597 3.399758 4.378859 2.450797 20 H 2.702598 3.316691 2.450798 3.690085 3.399759 21 H 5.524539 5.524539 5.844900 6.414132 5.844900 22 O 3.790584 4.234154 4.043751 4.634585 4.658143 23 O 4.234155 3.790584 4.658142 5.179891 4.043750 6 7 8 9 10 6 H 0.000000 7 C 3.288404 0.000000 8 H 4.152478 1.086650 0.000000 9 C 3.286550 1.511021 2.276055 0.000000 10 H 4.180598 2.179317 2.500526 1.093943 0.000000 11 C 2.771576 1.338749 2.145231 2.397781 3.338078 12 H 3.356260 2.145231 2.555527 3.434672 4.296141 13 C 2.178130 2.397781 3.434672 2.589111 3.682566 14 H 2.510974 3.338078 4.296141 3.682566 4.775608 15 C 5.384012 3.277550 3.807436 3.341816 3.881663 16 C 3.443838 2.876681 3.886398 2.534436 3.487798 17 C 3.936384 2.489002 3.336658 1.549318 2.178155 18 H 5.460739 2.954041 3.244571 3.483762 3.995648 19 H 3.690084 3.875251 4.917093 3.298681 4.194487 20 H 4.378860 3.440526 4.255215 2.174988 2.499745 21 H 6.414131 4.350723 4.800680 4.335461 4.761829 22 O 5.179891 2.976495 3.507116 2.491844 2.769303 23 O 4.634585 3.452842 4.259815 3.483141 4.312071 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 C 1.511021 2.276055 0.000000 14 H 2.179317 2.500526 1.093943 0.000000 15 C 3.277550 3.807436 3.341815 3.881662 0.000000 16 C 2.489002 3.336658 1.549318 2.178155 2.307384 17 C 2.876680 3.886397 2.534436 3.487798 2.307384 18 H 2.954040 3.244570 3.483761 3.995647 1.099744 19 H 3.440526 4.255216 2.174988 2.499745 3.103723 20 H 3.875251 4.917093 3.298682 4.194487 3.103723 21 H 4.350723 4.800680 4.335461 4.761829 1.096758 22 O 3.452841 4.259814 3.483140 4.312070 1.413533 23 O 2.976496 3.507117 2.491844 2.769303 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904983 2.904983 0.000000 19 H 1.097056 2.212415 3.866310 0.000000 20 H 2.212415 1.097056 3.866310 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730212 3.730211 22 O 2.363282 1.424969 2.073096 3.097912 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034368 -0.777989 -0.570711 2 6 0 -2.034367 0.777990 -0.570709 3 1 0 -2.094661 -1.168529 -1.594545 4 1 0 -2.901513 -1.169737 -0.030592 5 1 0 -2.094661 1.168531 -1.594544 6 1 0 -2.901513 1.169737 -0.030590 7 6 0 -0.632222 -0.669375 1.479901 8 1 0 -0.566539 -1.277765 2.377874 9 6 0 -0.731374 -1.294556 0.107857 10 1 0 -0.712561 -2.387804 0.142002 11 6 0 -0.632222 0.669374 1.479902 12 1 0 -0.566538 1.277762 2.377875 13 6 0 -0.731374 1.294556 0.107859 14 1 0 -0.712560 2.387804 0.142005 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776904 -0.763538 18 1 0 2.243169 0.000000 1.377824 19 1 0 0.349286 1.187807 -1.776644 20 1 0 0.349286 -1.187806 -1.776645 21 1 0 3.404966 0.000000 0.002797 22 8 0 1.726696 -1.143825 -0.272221 23 8 0 1.726696 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066114892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Endo\endo_pdt_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011655 -0.000031738 0.000011108 2 6 -0.000011655 0.000031741 0.000011118 3 1 0.000003076 0.000002704 0.000004401 4 1 0.000009776 0.000003288 -0.000003650 5 1 0.000003076 -0.000002705 0.000004401 6 1 0.000009776 -0.000003289 -0.000003652 7 6 0.000001418 0.000043769 0.000021316 8 1 0.000001154 -0.000010993 0.000005536 9 6 0.000002110 -0.000024190 -0.000058757 10 1 0.000002364 0.000015240 0.000005302 11 6 0.000001431 -0.000043769 0.000021322 12 1 0.000001154 0.000010992 0.000005534 13 6 0.000002101 0.000024195 -0.000058765 14 1 0.000002367 -0.000015240 0.000005303 15 6 -0.000004440 -0.000000007 -0.000061570 16 6 -0.000055714 -0.000082381 -0.000014513 17 6 -0.000055715 0.000082379 -0.000014500 18 1 0.000010300 0.000000003 -0.000002756 19 1 -0.000008485 -0.000007025 0.000005082 20 1 -0.000008486 0.000007020 0.000005084 21 1 0.000015839 -0.000000005 0.000024748 22 8 0.000045111 0.000011827 0.000043946 23 8 0.000045097 -0.000011815 0.000043965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082381 RMS 0.000026921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067060 RMS 0.000011627 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25840 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39446 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19965875D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13232 -0.03236 -0.19070 0.08484 0.00591 Iteration 1 RMS(Cart)= 0.00014815 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R2 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R3 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R4 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R5 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R6 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R7 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R8 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R9 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R10 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R11 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R12 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R13 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R14 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R15 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R16 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R17 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A2 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A3 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A4 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A5 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A6 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A7 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A8 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A9 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A10 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A11 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A12 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A13 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A14 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A15 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A16 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A17 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A20 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A21 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A22 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A23 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A24 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A25 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A26 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A27 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A28 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A29 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D3 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D4 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D7 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D8 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D11 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D12 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D13 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D14 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D15 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D16 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D17 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D18 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D19 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D20 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D21 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D22 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D23 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D26 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D27 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D28 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D29 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D30 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D32 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D33 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D36 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D39 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D40 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D41 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D42 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D43 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D44 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D45 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D46 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D47 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D48 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D49 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D50 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D51 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D52 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D53 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D54 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D55 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D56 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D57 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D58 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D59 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D60 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D61 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D62 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D63 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D64 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D65 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D66 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D67 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D70 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D71 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D78 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D79 -2.30603 0.00001 0.00030 0.00010 0.00040 -2.30562 D80 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D81 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D82 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.556 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0974 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5573 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0866 -DE/DX = 0.0 ! ! R9 R(7,9) 1.511 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3387 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5493 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0866 -DE/DX = 0.0 ! ! R14 R(11,13) 1.511 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.98 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.3728 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.8328 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.5384 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.2239 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.8463 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.98 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.3728 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.8328 -DE/DX = 0.0 ! ! A11 A(5,2,13) 109.5384 -DE/DX = 0.0 ! ! A12 A(6,2,13) 109.2239 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.5123 -DE/DX = 0.0 ! ! A14 A(8,7,11) 124.0472 -DE/DX = 0.0 ! ! A15 A(9,7,11) 114.4405 -DE/DX = 0.0 ! ! A16 A(1,9,7) 108.2597 -DE/DX = 0.0 ! ! A17 A(1,9,10) 111.069 -DE/DX = 0.0 ! ! A18 A(1,9,17) 106.0766 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.5825 -DE/DX = 0.0 ! ! A20 A(7,9,17) 108.8346 -DE/DX = 0.0 ! ! A21 A(10,9,17) 109.7826 -DE/DX = 0.0 ! ! A22 A(7,11,12) 124.0472 -DE/DX = 0.0 ! ! A23 A(7,11,13) 114.4405 -DE/DX = 0.0 ! ! A24 A(12,11,13) 121.5123 -DE/DX = 0.0 ! ! A25 A(2,13,11) 108.2597 -DE/DX = 0.0 ! ! A26 A(2,13,14) 111.069 -DE/DX = 0.0 ! ! A27 A(2,13,16) 106.0766 -DE/DX = 0.0 ! ! A28 A(11,13,14) 112.5825 -DE/DX = 0.0 ! ! A29 A(11,13,16) 108.8346 -DE/DX = 0.0 ! ! A30 A(14,13,16) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8075 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(13,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(13,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(13,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(9,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(9,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(9,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 118.5473 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -120.8797 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -118.5473 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 120.5731 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 120.8797 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -120.573 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 54.7007 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 178.7878 -DE/DX = 0.0 ! ! D12 D(2,1,9,17) -61.971 -DE/DX = 0.0 ! ! D13 D(3,1,9,7) 176.3722 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -59.5406 -DE/DX = 0.0 ! ! D15 D(3,1,9,17) 59.7005 -DE/DX = 0.0 ! ! D16 D(4,1,9,7) -66.9376 -DE/DX = 0.0 ! ! D17 D(4,1,9,10) 57.1495 -DE/DX = 0.0 ! ! D18 D(4,1,9,17) 176.3907 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -54.7007 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -178.7878 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 61.971 -DE/DX = 0.0 ! ! D22 D(5,2,13,11) -176.3723 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) 59.5406 -DE/DX = 0.0 ! ! D24 D(5,2,13,16) -59.7006 -DE/DX = 0.0 ! ! D25 D(6,2,13,11) 66.9376 -DE/DX = 0.0 ! ! D26 D(6,2,13,14) -57.1495 -DE/DX = 0.0 ! ! D27 D(6,2,13,16) -176.3907 -DE/DX = 0.0 ! ! D28 D(8,7,9,1) 122.2998 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -0.8761 -DE/DX = 0.0 ! ! D30 D(8,7,9,17) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,7,9,1) -57.749 -DE/DX = 0.0 ! ! D32 D(11,7,9,10) 179.0752 -DE/DX = 0.0 ! ! D33 D(11,7,9,17) 57.1264 -DE/DX = 0.0 ! ! D34 D(8,7,11,12) 0.0 -DE/DX = 0.0 ! ! D35 D(8,7,11,13) 179.9498 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) -179.9498 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) 0.0 -DE/DX = 0.0 ! ! D38 D(1,9,17,16) 62.068 -DE/DX = 0.0 ! ! D39 D(1,9,17,20) -61.0058 -DE/DX = 0.0 ! ! D40 D(1,9,17,22) 179.098 -DE/DX = 0.0 ! ! D41 D(7,9,17,16) -54.2164 -DE/DX = 0.0 ! ! D42 D(7,9,17,20) -177.2902 -DE/DX = 0.0 ! ! D43 D(7,9,17,22) 62.8136 -DE/DX = 0.0 ! ! D44 D(10,9,17,16) -177.8496 -DE/DX = 0.0 ! ! D45 D(10,9,17,20) 59.0766 -DE/DX = 0.0 ! ! D46 D(10,9,17,22) -60.8196 -DE/DX = 0.0 ! ! D47 D(7,11,13,2) 57.749 -DE/DX = 0.0 ! ! D48 D(7,11,13,14) -179.0752 -DE/DX = 0.0 ! ! D49 D(7,11,13,16) -57.1264 -DE/DX = 0.0 ! ! D50 D(12,11,13,2) -122.2998 -DE/DX = 0.0 ! ! D51 D(12,11,13,14) 0.8761 -DE/DX = 0.0 ! ! D52 D(12,11,13,16) 122.8248 -DE/DX = 0.0 ! ! D53 D(2,13,16,17) -62.0681 -DE/DX = 0.0 ! ! D54 D(2,13,16,19) 61.0057 -DE/DX = 0.0 ! ! D55 D(2,13,16,23) -179.098 -DE/DX = 0.0 ! ! D56 D(11,13,16,17) 54.2163 -DE/DX = 0.0 ! ! D57 D(11,13,16,19) 177.2901 -DE/DX = 0.0 ! ! D58 D(11,13,16,23) -62.8136 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 177.8495 -DE/DX = 0.0 ! ! D60 D(14,13,16,19) -59.0767 -DE/DX = 0.0 ! ! D61 D(14,13,16,23) 60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5654 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4517 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4784 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5654 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4517 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4784 -DE/DX = 0.0 ! ! D68 D(13,16,17,9) 0.0 -DE/DX = 0.0 ! ! D69 D(13,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(13,16,17,22) -122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,9) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0453 -DE/DX = 0.0 ! ! D74 D(23,16,17,9) 122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0452 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(13,16,23,15) 106.8077 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1255 -DE/DX = 0.0 ! ! D80 D(9,17,22,15) -106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8638 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039186 -0.777980 -0.556985 2 6 0 -2.039184 0.778000 -0.556966 3 1 0 -2.104141 -1.168507 -1.580539 4 1 0 -2.903864 -1.169732 -0.012928 5 1 0 -2.104138 1.168553 -1.580511 6 1 0 -2.903860 1.169742 -0.012899 7 6 0 -0.627718 -0.669391 1.487222 8 1 0 -0.557947 -1.277791 2.384880 9 6 0 -0.733117 -1.294556 0.115637 10 1 0 -0.714150 -2.387804 0.149684 11 6 0 -0.627716 0.669358 1.487238 12 1 0 -0.557943 1.277736 2.384911 13 6 0 -0.733113 1.294556 0.115668 14 1 0 -0.714143 2.387803 0.149741 15 6 0 2.343567 -0.000006 0.276550 16 6 0 0.434697 0.776913 -0.761060 17 6 0 0.434695 -0.776895 -0.761078 18 1 0 2.247180 -0.000018 1.372062 19 1 0 0.338954 1.187828 -1.773737 20 1 0 0.338952 -1.187785 -1.773765 21 1 0 3.402704 -0.000004 -0.008241 22 8 0 1.723197 -1.143823 -0.275627 23 8 0 1.723200 1.143826 -0.275601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555979 0.000000 3 H 1.097449 2.200184 0.000000 4 H 1.094137 2.199388 1.759819 0.000000 5 H 2.200184 1.097449 2.337060 2.926509 0.000000 6 H 2.199388 1.094137 2.926509 2.339474 1.759819 7 C 2.486527 2.875045 3.440945 2.771576 3.868958 8 H 3.331433 3.882627 4.257605 3.356260 4.909137 9 C 1.557269 2.540412 2.184630 2.178130 3.289911 10 H 2.201508 3.503910 2.532278 2.510974 4.192053 11 C 2.875045 2.486527 3.868958 3.288404 3.440945 12 H 3.882627 3.331433 4.909137 4.152478 4.257605 13 C 2.540412 1.557269 3.289911 3.286550 2.184630 14 H 3.503910 2.201508 4.192053 4.180598 2.532278 15 C 4.528636 4.528636 4.959463 5.384012 4.959463 16 C 2.929067 2.482285 3.301803 3.936384 2.696398 17 C 2.482285 2.929067 2.696398 3.443839 3.301803 18 H 4.764386 4.764386 5.386763 5.460740 5.386762 19 H 3.316690 2.702597 3.399758 4.378859 2.450797 20 H 2.702598 3.316691 2.450798 3.690085 3.399759 21 H 5.524539 5.524539 5.844900 6.414132 5.844900 22 O 3.790584 4.234154 4.043751 4.634585 4.658143 23 O 4.234155 3.790584 4.658142 5.179891 4.043750 6 7 8 9 10 6 H 0.000000 7 C 3.288404 0.000000 8 H 4.152478 1.086650 0.000000 9 C 3.286550 1.511021 2.276055 0.000000 10 H 4.180598 2.179317 2.500526 1.093943 0.000000 11 C 2.771576 1.338749 2.145231 2.397781 3.338078 12 H 3.356260 2.145231 2.555527 3.434672 4.296141 13 C 2.178130 2.397781 3.434672 2.589111 3.682566 14 H 2.510974 3.338078 4.296141 3.682566 4.775608 15 C 5.384012 3.277550 3.807436 3.341816 3.881663 16 C 3.443838 2.876681 3.886398 2.534436 3.487798 17 C 3.936384 2.489002 3.336658 1.549318 2.178155 18 H 5.460739 2.954041 3.244571 3.483762 3.995648 19 H 3.690084 3.875251 4.917093 3.298681 4.194487 20 H 4.378860 3.440526 4.255215 2.174988 2.499745 21 H 6.414131 4.350723 4.800680 4.335461 4.761829 22 O 5.179891 2.976495 3.507116 2.491844 2.769303 23 O 4.634585 3.452842 4.259815 3.483141 4.312071 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 C 1.511021 2.276055 0.000000 14 H 2.179317 2.500526 1.093943 0.000000 15 C 3.277550 3.807436 3.341815 3.881662 0.000000 16 C 2.489002 3.336658 1.549318 2.178155 2.307384 17 C 2.876680 3.886397 2.534436 3.487798 2.307384 18 H 2.954040 3.244570 3.483761 3.995647 1.099744 19 H 3.440526 4.255216 2.174988 2.499745 3.103723 20 H 3.875251 4.917093 3.298682 4.194487 3.103723 21 H 4.350723 4.800680 4.335461 4.761829 1.096758 22 O 3.452841 4.259814 3.483140 4.312070 1.413533 23 O 2.976496 3.507117 2.491844 2.769303 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904983 2.904983 0.000000 19 H 1.097056 2.212415 3.866310 0.000000 20 H 2.212415 1.097056 3.866310 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730212 3.730211 22 O 2.363282 1.424969 2.073096 3.097912 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034368 -0.777989 -0.570711 2 6 0 -2.034367 0.777990 -0.570709 3 1 0 -2.094661 -1.168529 -1.594545 4 1 0 -2.901513 -1.169737 -0.030592 5 1 0 -2.094661 1.168531 -1.594544 6 1 0 -2.901513 1.169737 -0.030590 7 6 0 -0.632222 -0.669375 1.479901 8 1 0 -0.566539 -1.277765 2.377874 9 6 0 -0.731374 -1.294556 0.107857 10 1 0 -0.712561 -2.387804 0.142002 11 6 0 -0.632222 0.669374 1.479902 12 1 0 -0.566538 1.277762 2.377875 13 6 0 -0.731374 1.294556 0.107859 14 1 0 -0.712560 2.387804 0.142005 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776904 -0.763538 18 1 0 2.243169 0.000000 1.377824 19 1 0 0.349286 1.187807 -1.776644 20 1 0 0.349286 -1.187806 -1.776645 21 1 0 3.404966 0.000000 0.002797 22 8 0 1.726696 -1.143825 -0.272221 23 8 0 1.726696 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 2 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 3 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 4 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 5 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 6 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 7 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 8 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 9 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 10 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 11 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 12 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 13 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 15 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 16 2 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 17 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 18 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 19 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 21 3S -0.00066 -0.00047 0.00016 0.00054 -0.00079 22 3PX -0.00045 -0.00027 0.00025 0.00044 -0.00097 23 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 24 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 25 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 26 4YY 0.00003 0.00004 -0.00003 -0.00006 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3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 48 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 49 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 50 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 51 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 52 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 53 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 54 8 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 55 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 56 9 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 57 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 58 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 59 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 60 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 61 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 62 3PX 0.00018 -0.00030 -0.00020 0.00182 0.00267 63 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 64 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 65 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 66 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 67 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164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111681 0.351543 0.360620 0.367222 -0.032473 -0.030269 2 C 0.351543 5.111681 -0.032473 -0.030269 0.360620 0.367222 3 H 0.360620 -0.032473 0.605967 -0.036783 -0.008683 0.004279 4 H 0.367222 -0.030269 -0.036783 0.583397 0.004279 -0.009863 5 H -0.032473 0.360620 -0.008683 0.004279 0.605967 -0.036783 6 H -0.030269 0.367222 0.004279 -0.009863 -0.036783 0.583397 7 C -0.029883 -0.030771 0.005205 -0.004543 0.000968 0.002201 8 H 0.003026 -0.000116 -0.000170 0.000506 0.000018 -0.000009 9 C 0.327552 -0.043913 -0.036319 -0.025572 0.001133 0.001518 10 H -0.036562 0.005288 -0.001858 -0.002562 -0.000157 -0.000133 11 C -0.030771 -0.029883 0.000968 0.002201 0.005205 -0.004543 12 H -0.000116 0.003026 0.000018 -0.000009 -0.000170 0.000506 13 C -0.043913 0.327552 0.001133 0.001518 -0.036319 -0.025572 14 H 0.005288 -0.036562 -0.000157 -0.000133 -0.001858 -0.002562 15 C -0.000047 -0.000047 -0.000008 0.000002 -0.000008 0.000002 16 C -0.016249 -0.033795 0.001435 0.000220 -0.005205 0.003783 17 C -0.033795 -0.016249 -0.005205 0.003783 0.001435 0.000220 18 H -0.000086 -0.000086 -0.000003 0.000001 -0.000003 0.000001 19 H 0.000491 0.000160 -0.000441 0.000020 0.006535 -0.000230 20 H 0.000160 0.000491 0.006535 -0.000230 -0.000441 0.000020 21 H 0.000014 0.000014 0.000000 0.000000 0.000000 0.000000 22 O 0.002811 0.000215 0.000069 -0.000061 0.000001 0.000001 23 O 0.000215 0.002811 0.000001 0.000001 0.000069 -0.000061 7 8 9 10 11 12 1 C -0.029883 0.003026 0.327552 -0.036562 -0.030771 -0.000116 2 C -0.030771 -0.000116 -0.043913 0.005288 -0.029883 0.003026 3 H 0.005205 -0.000170 -0.036319 -0.001858 0.000968 0.000018 4 H -0.004543 0.000506 -0.025572 -0.002562 0.002201 -0.000009 5 H 0.000968 0.000018 0.001133 -0.000157 0.005205 -0.000170 6 H 0.002201 -0.000009 0.001518 -0.000133 -0.004543 0.000506 7 C 4.941697 0.367828 0.360505 -0.036686 0.664726 -0.047095 8 H 0.367828 0.592201 -0.042708 -0.005661 -0.047095 -0.006758 9 C 0.360505 -0.042708 5.082385 0.369219 -0.045469 0.005446 10 H -0.036686 -0.005661 0.369219 0.606830 0.006232 -0.000137 11 C 0.664726 -0.047095 -0.045469 0.006232 4.941697 0.367828 12 H -0.047095 -0.006758 0.005446 -0.000137 0.367828 0.592201 13 C -0.045469 0.005446 0.008008 0.000148 0.360505 -0.042708 14 H 0.006232 -0.000137 0.000148 0.000001 -0.036686 -0.005661 15 C 0.001171 -0.000082 0.000408 -0.000365 0.001171 -0.000082 16 C -0.028431 0.000063 -0.048107 0.005480 -0.026687 0.002309 17 C -0.026687 0.002309 0.343218 -0.037270 -0.028431 0.000063 18 H 0.001422 0.000313 0.002649 0.000090 0.001422 0.000313 19 H 0.000872 0.000019 0.002838 -0.000193 0.005960 -0.000173 20 H 0.005960 -0.000173 -0.064674 -0.003932 0.000872 0.000019 21 H 0.000368 -0.000003 -0.000444 -0.000004 0.000368 -0.000003 22 O 0.005344 0.000132 -0.049861 0.000432 -0.000935 -0.000027 23 O -0.000935 -0.000027 0.000024 -0.000065 0.005344 0.000132 13 14 15 16 17 18 1 C -0.043913 0.005288 -0.000047 -0.016249 -0.033795 -0.000086 2 C 0.327552 -0.036562 -0.000047 -0.033795 -0.016249 -0.000086 3 H 0.001133 -0.000157 -0.000008 0.001435 -0.005205 -0.000003 4 H 0.001518 -0.000133 0.000002 0.000220 0.003783 0.000001 5 H -0.036319 -0.001858 -0.000008 -0.005205 0.001435 -0.000003 6 H -0.025572 -0.002562 0.000002 0.003783 0.000220 0.000001 7 C -0.045469 0.006232 0.001171 -0.028431 -0.026687 0.001422 8 H 0.005446 -0.000137 -0.000082 0.000063 0.002309 0.000313 9 C 0.008008 0.000148 0.000408 -0.048107 0.343218 0.002649 10 H 0.000148 0.000001 -0.000365 0.005480 -0.037270 0.000090 11 C 0.360505 -0.036686 0.001171 -0.026687 -0.028431 0.001422 12 H -0.042708 -0.005661 -0.000082 0.002309 0.000063 0.000313 13 C 5.082385 0.369219 0.000408 0.343218 -0.048107 0.002649 14 H 0.369219 0.606830 -0.000365 -0.037270 0.005480 0.000090 15 C 0.000408 -0.000365 4.639607 -0.059602 -0.059602 0.358832 16 C 0.343218 -0.037270 -0.059602 4.892630 0.331143 0.001235 17 C -0.048107 0.005480 -0.059602 0.331143 4.892630 0.001235 18 H 0.002649 0.000090 0.358832 0.001235 0.001235 0.673620 19 H -0.064674 -0.003932 0.006309 0.365726 -0.034798 -0.000527 20 H 0.002838 -0.000193 0.006309 -0.034798 0.365726 -0.000527 21 H -0.000444 -0.000004 0.364983 0.003252 0.003252 -0.069857 22 O 0.000024 -0.000065 0.264797 -0.036361 0.246287 -0.049626 23 O -0.049861 0.000432 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.000491 0.000160 0.000014 0.002811 0.000215 2 C 0.000160 0.000491 0.000014 0.000215 0.002811 3 H -0.000441 0.006535 0.000000 0.000069 0.000001 4 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 5 H 0.006535 -0.000441 0.000000 0.000001 0.000069 6 H -0.000230 0.000020 0.000000 0.000001 -0.000061 7 C 0.000872 0.005960 0.000368 0.005344 -0.000935 8 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 9 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 10 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 11 C 0.005960 0.000872 0.000368 -0.000935 0.005344 12 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 13 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 14 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 -0.036361 0.246287 17 C -0.034798 0.365726 0.003252 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627299 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627349 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.276459 2 C -0.276459 3 H 0.135870 4 H 0.146875 5 H 0.135870 6 H 0.146875 7 C -0.113998 8 H 0.131078 9 C -0.147984 10 H 0.131865 11 C -0.113998 12 H 0.131078 13 C -0.147984 14 H 0.131865 15 C 0.211411 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C 0.006286 7 C 0.017080 9 C -0.016118 11 C 0.017080 13 C -0.016118 15 C 0.476684 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066114892D+02 E-N=-2.515053752117D+03 KE= 4.960199763216D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247952 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418582 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261942 1.612209 40 O -0.257652 2.138171 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647516 47 V 0.139419 1.036994 48 V 0.145294 1.227537 49 V 0.145501 1.326064 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720956 57 V 0.211609 1.642390 58 V 0.224739 1.678882 59 V 0.228396 1.345012 60 V 0.238406 2.262717 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084212 67 V 0.414580 2.306764 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955131 71 V 0.535601 1.884555 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520541 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655764 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718287 152 V 2.250939 3.954374 153 V 2.282066 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199763216D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C9H12O2|ST4215|19- Oct-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.0391859992,- 0.7779795535,-0.5569846712|C,-2.0391837468,0.7779999252,-0.5569657806| H,-2.1041410328,-1.1685071955,-1.5805388987|H,-2.9038639984,-1.1697321 36,-0.0129280789|H,-2.1041378555,1.1685526301,-1.5805105021|H,-2.90386 0491,1.1697417911,-0.0128994755|C,-0.6277177039,-0.669390965,1.4872222 904|H,-0.5579473608,-1.2777909512,2.3848798675|C,-0.7331170316,-1.2945 555562,0.1156372112|H,-0.7141501145,-2.3878041079,0.1496836607|C,-0.62 77156772,0.6693578408,1.4872384235|H,-0.5579434977,1.2777359653,2.3849 106788|C,-0.7331131513,1.2945558203,0.115668436|H,-0.7141430005,2.3878 034956,0.1497412132|C,2.3435665108,-0.0000057843,0.2765501079|C,0.4346 968078,0.7769127563,-0.7610597505|C,0.4346947005,-0.7768948298,-0.7610 781728|H,2.2471795442,-0.000018219,1.3720622217|H,0.3389542465,1.18782 77124,-1.7737369615|H,0.3389516455,-1.1877854643,-1.773765214|H,3.4027 039158,-0.0000040522,-0.0082413108|O,1.7231969086,-1.1438232596,-0.275 6272012|O,1.7232003817,1.1438261283,-0.2756010932||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.5857096|RMSD=4.117e-009|RMSF=2.692e-005|Dipole =-0.659006,0.0000006,0.0376829|Quadrupole=-0.694955,-1.3340655,2.02902 05,-0.0000179,1.4613114,-0.0000402|PG=C01 [X(C9H12O2)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 7 minutes 44.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:26:19 2017. 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: "H:\Computational lab\Y3 Transition States\Exercise 2\Endo\endo_pdt_optfreq2_631G(d).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0391859992,-0.7779795535,-0.5569846712 C,0,-2.0391837468,0.7779999252,-0.5569657806 H,0,-2.1041410328,-1.1685071955,-1.5805388987 H,0,-2.9038639984,-1.169732136,-0.0129280789 H,0,-2.1041378555,1.1685526301,-1.5805105021 H,0,-2.903860491,1.1697417911,-0.0128994755 C,0,-0.6277177039,-0.669390965,1.4872222904 H,0,-0.5579473608,-1.2777909512,2.3848798675 C,0,-0.7331170316,-1.2945555562,0.1156372112 H,0,-0.7141501145,-2.3878041079,0.1496836607 C,0,-0.6277156772,0.6693578408,1.4872384235 H,0,-0.5579434977,1.2777359653,2.3849106788 C,0,-0.7331131513,1.2945558203,0.115668436 H,0,-0.7141430005,2.3878034956,0.1497412132 C,0,2.3435665108,-0.0000057843,0.2765501079 C,0,0.4346968078,0.7769127563,-0.7610597505 C,0,0.4346947005,-0.7768948298,-0.7610781728 H,0,2.2471795442,-0.000018219,1.3720622217 H,0,0.3389542465,1.1878277124,-1.7737369615 H,0,0.3389516455,-1.1877854643,-1.773765214 H,0,3.4027039158,-0.0000040522,-0.0082413108 O,0,1.7231969086,-1.1438232596,-0.2756272012 O,0,1.7232003817,1.1438261283,-0.2756010932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.556 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0974 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5573 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0974 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0866 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.511 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3387 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0939 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5493 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0866 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.511 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8463 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.98 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.3728 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.8328 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.5384 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 109.2239 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 110.8463 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 110.98 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.3728 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 106.8328 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 109.5384 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 109.2239 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 121.5123 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 124.0472 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 114.4405 calculate D2E/DX2 analytically ! ! A16 A(1,9,7) 108.2597 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 111.069 calculate D2E/DX2 analytically ! ! A18 A(1,9,17) 106.0766 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.5825 calculate D2E/DX2 analytically ! ! A20 A(7,9,17) 108.8346 calculate D2E/DX2 analytically ! ! A21 A(10,9,17) 109.7826 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 124.0472 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 114.4405 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 121.5123 calculate D2E/DX2 analytically ! ! A25 A(2,13,11) 108.2597 calculate D2E/DX2 analytically ! ! A26 A(2,13,14) 111.069 calculate D2E/DX2 analytically ! ! A27 A(2,13,16) 106.0766 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 112.5825 calculate D2E/DX2 analytically ! ! A29 A(11,13,16) 108.8346 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5276 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8075 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(13,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(13,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(13,16,23) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(9,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(9,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(9,17,22) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 118.5473 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -120.8797 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -118.5473 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 120.5731 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) 120.8797 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) -120.573 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,7) 54.7007 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) 178.7878 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,17) -61.971 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,7) 176.3722 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,10) -59.5406 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,17) 59.7005 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,7) -66.9376 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,10) 57.1495 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,17) 176.3907 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -54.7007 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -178.7878 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) 61.971 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,11) -176.3723 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,14) 59.5406 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,16) -59.7006 calculate D2E/DX2 analytically ! ! D25 D(6,2,13,11) 66.9376 calculate D2E/DX2 analytically ! ! D26 D(6,2,13,14) -57.1495 calculate D2E/DX2 analytically ! ! D27 D(6,2,13,16) -176.3907 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,1) 122.2998 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -0.8761 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,17) -122.8248 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,1) -57.749 calculate D2E/DX2 analytically ! ! D32 D(11,7,9,10) 179.0752 calculate D2E/DX2 analytically ! ! D33 D(11,7,9,17) 57.1264 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,12) 0.0 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,13) 179.9498 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) -179.9498 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) 0.0 calculate D2E/DX2 analytically ! ! D38 D(1,9,17,16) 62.068 calculate D2E/DX2 analytically ! ! D39 D(1,9,17,20) -61.0058 calculate D2E/DX2 analytically ! ! D40 D(1,9,17,22) 179.098 calculate D2E/DX2 analytically ! ! D41 D(7,9,17,16) -54.2164 calculate D2E/DX2 analytically ! ! D42 D(7,9,17,20) -177.2902 calculate D2E/DX2 analytically ! ! D43 D(7,9,17,22) 62.8136 calculate D2E/DX2 analytically ! ! D44 D(10,9,17,16) -177.8496 calculate D2E/DX2 analytically ! ! D45 D(10,9,17,20) 59.0766 calculate D2E/DX2 analytically ! ! D46 D(10,9,17,22) -60.8196 calculate D2E/DX2 analytically ! ! D47 D(7,11,13,2) 57.749 calculate D2E/DX2 analytically ! ! D48 D(7,11,13,14) -179.0752 calculate D2E/DX2 analytically ! ! D49 D(7,11,13,16) -57.1264 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,2) -122.2998 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,14) 0.8761 calculate D2E/DX2 analytically ! ! D52 D(12,11,13,16) 122.8248 calculate D2E/DX2 analytically ! ! D53 D(2,13,16,17) -62.0681 calculate D2E/DX2 analytically ! ! D54 D(2,13,16,19) 61.0057 calculate D2E/DX2 analytically ! ! D55 D(2,13,16,23) -179.098 calculate D2E/DX2 analytically ! ! D56 D(11,13,16,17) 54.2163 calculate D2E/DX2 analytically ! ! D57 D(11,13,16,19) 177.2901 calculate D2E/DX2 analytically ! ! D58 D(11,13,16,23) -62.8136 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) 177.8495 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,19) -59.0767 calculate D2E/DX2 analytically ! ! D61 D(14,13,16,23) 60.8196 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5654 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.4517 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.4784 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5654 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.4517 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4784 calculate D2E/DX2 analytically ! ! D68 D(13,16,17,9) 0.0 calculate D2E/DX2 analytically ! ! D69 D(13,16,17,20) 121.4961 calculate D2E/DX2 analytically ! ! D70 D(13,16,17,22) -122.4586 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,9) -121.4961 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.0453 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,9) 122.4587 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.0452 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(13,16,23,15) 106.8077 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.8639 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1255 calculate D2E/DX2 analytically ! ! D80 D(9,17,22,15) -106.8078 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.8638 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1254 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039186 -0.777980 -0.556985 2 6 0 -2.039184 0.778000 -0.556966 3 1 0 -2.104141 -1.168507 -1.580539 4 1 0 -2.903864 -1.169732 -0.012928 5 1 0 -2.104138 1.168553 -1.580511 6 1 0 -2.903860 1.169742 -0.012899 7 6 0 -0.627718 -0.669391 1.487222 8 1 0 -0.557947 -1.277791 2.384880 9 6 0 -0.733117 -1.294556 0.115637 10 1 0 -0.714150 -2.387804 0.149684 11 6 0 -0.627716 0.669358 1.487238 12 1 0 -0.557943 1.277736 2.384911 13 6 0 -0.733113 1.294556 0.115668 14 1 0 -0.714143 2.387803 0.149741 15 6 0 2.343567 -0.000006 0.276550 16 6 0 0.434697 0.776913 -0.761060 17 6 0 0.434695 -0.776895 -0.761078 18 1 0 2.247180 -0.000018 1.372062 19 1 0 0.338954 1.187828 -1.773737 20 1 0 0.338952 -1.187785 -1.773765 21 1 0 3.402704 -0.000004 -0.008241 22 8 0 1.723197 -1.143823 -0.275627 23 8 0 1.723200 1.143826 -0.275601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555979 0.000000 3 H 1.097449 2.200184 0.000000 4 H 1.094137 2.199388 1.759819 0.000000 5 H 2.200184 1.097449 2.337060 2.926509 0.000000 6 H 2.199388 1.094137 2.926509 2.339474 1.759819 7 C 2.486527 2.875045 3.440945 2.771576 3.868958 8 H 3.331433 3.882627 4.257605 3.356260 4.909137 9 C 1.557269 2.540412 2.184630 2.178130 3.289911 10 H 2.201508 3.503910 2.532278 2.510974 4.192053 11 C 2.875045 2.486527 3.868958 3.288404 3.440945 12 H 3.882627 3.331433 4.909137 4.152478 4.257605 13 C 2.540412 1.557269 3.289911 3.286550 2.184630 14 H 3.503910 2.201508 4.192053 4.180598 2.532278 15 C 4.528636 4.528636 4.959463 5.384012 4.959463 16 C 2.929067 2.482285 3.301803 3.936384 2.696398 17 C 2.482285 2.929067 2.696398 3.443839 3.301803 18 H 4.764386 4.764386 5.386763 5.460740 5.386762 19 H 3.316690 2.702597 3.399758 4.378859 2.450797 20 H 2.702598 3.316691 2.450798 3.690085 3.399759 21 H 5.524539 5.524539 5.844900 6.414132 5.844900 22 O 3.790584 4.234154 4.043751 4.634585 4.658143 23 O 4.234155 3.790584 4.658142 5.179891 4.043750 6 7 8 9 10 6 H 0.000000 7 C 3.288404 0.000000 8 H 4.152478 1.086650 0.000000 9 C 3.286550 1.511021 2.276055 0.000000 10 H 4.180598 2.179317 2.500526 1.093943 0.000000 11 C 2.771576 1.338749 2.145231 2.397781 3.338078 12 H 3.356260 2.145231 2.555527 3.434672 4.296141 13 C 2.178130 2.397781 3.434672 2.589111 3.682566 14 H 2.510974 3.338078 4.296141 3.682566 4.775608 15 C 5.384012 3.277550 3.807436 3.341816 3.881663 16 C 3.443838 2.876681 3.886398 2.534436 3.487798 17 C 3.936384 2.489002 3.336658 1.549318 2.178155 18 H 5.460739 2.954041 3.244571 3.483762 3.995648 19 H 3.690084 3.875251 4.917093 3.298681 4.194487 20 H 4.378860 3.440526 4.255215 2.174988 2.499745 21 H 6.414131 4.350723 4.800680 4.335461 4.761829 22 O 5.179891 2.976495 3.507116 2.491844 2.769303 23 O 4.634585 3.452842 4.259815 3.483141 4.312071 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 C 1.511021 2.276055 0.000000 14 H 2.179317 2.500526 1.093943 0.000000 15 C 3.277550 3.807436 3.341815 3.881662 0.000000 16 C 2.489002 3.336658 1.549318 2.178155 2.307384 17 C 2.876680 3.886397 2.534436 3.487798 2.307384 18 H 2.954040 3.244570 3.483761 3.995647 1.099744 19 H 3.440526 4.255216 2.174988 2.499745 3.103723 20 H 3.875251 4.917093 3.298682 4.194487 3.103723 21 H 4.350723 4.800680 4.335461 4.761829 1.096758 22 O 3.452841 4.259814 3.483140 4.312070 1.413533 23 O 2.976496 3.507117 2.491844 2.769303 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904983 2.904983 0.000000 19 H 1.097056 2.212415 3.866310 0.000000 20 H 2.212415 1.097056 3.866310 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730212 3.730211 22 O 2.363282 1.424969 2.073096 3.097912 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034368 -0.777989 -0.570711 2 6 0 -2.034367 0.777990 -0.570709 3 1 0 -2.094661 -1.168529 -1.594545 4 1 0 -2.901513 -1.169737 -0.030592 5 1 0 -2.094661 1.168531 -1.594544 6 1 0 -2.901513 1.169737 -0.030590 7 6 0 -0.632222 -0.669375 1.479901 8 1 0 -0.566539 -1.277765 2.377874 9 6 0 -0.731374 -1.294556 0.107857 10 1 0 -0.712561 -2.387804 0.142002 11 6 0 -0.632222 0.669374 1.479902 12 1 0 -0.566538 1.277762 2.377875 13 6 0 -0.731374 1.294556 0.107859 14 1 0 -0.712560 2.387804 0.142005 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776904 -0.763538 18 1 0 2.243169 0.000000 1.377824 19 1 0 0.349286 1.187807 -1.776644 20 1 0 0.349286 -1.187806 -1.776645 21 1 0 3.404966 0.000000 0.002797 22 8 0 1.726696 -1.143825 -0.272221 23 8 0 1.726696 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.844397565722 -1.470186439524 -1.078486616652 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.844397565722 -1.470186439524 -1.078486616652 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.844397565722 -1.470186439524 -1.078486616652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.844397565722 -1.470186439524 -1.078486616652 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.844397180588 1.470188643817 -1.078484618502 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 -3.844397180588 1.470188643817 -1.078484618502 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 -3.844397180588 1.470188643817 -1.078484618502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.844397180588 1.470188643817 -1.078484618502 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -3.958335486841 -2.208199061107 -3.013254175987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -3.958335486841 -2.208199061107 -3.013254175987 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.483065601716 -2.210481894689 -0.057810885257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.483065601716 -2.210481894689 -0.057810885257 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.958335297493 2.208203965725 -3.013251132926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.958335297493 2.208203965725 -3.013251132926 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -5.483064796097 2.210483122884 -0.057807500869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -5.483064796097 2.210483122884 -0.057807500869 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -1.194726185237 -1.264935966002 2.796607181005 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 -1.194726185237 -1.264935966002 2.796607181005 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 -1.194726185237 -1.264935966002 2.796607181005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -1.194726185237 -1.264935966002 2.796607181005 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -1.070603092266 -2.414625703190 4.493530096747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -1.070603092266 -2.414625703190 4.493530096747 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -1.382096787415 -2.446355800752 0.203820528604 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 24 SP 3 bf 57 - 60 -1.382096787415 -2.446355800752 0.203820528604 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 25 SP 1 bf 61 - 64 -1.382096787415 -2.446355800752 0.203820528604 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -1.382096787415 -2.446355800752 0.203820528604 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -1.346545224467 -4.512295374129 0.268345217890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -1.346545224467 -4.512295374129 0.268345217890 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -1.194725685155 1.264932637762 2.796608673829 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 30 SP 3 bf 74 - 77 -1.194725685155 1.264932637762 2.796608673829 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 31 SP 1 bf 78 - 81 -1.194725685155 1.264932637762 2.796608673829 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -1.194725685155 1.264932637762 2.796608673829 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -1.070602148672 2.414620294661 4.493532974599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -1.070602148672 2.414620294661 4.493532974599 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -1.382095894775 2.446355628692 0.203823460100 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -1.382095894775 2.446355628692 0.203823460100 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -1.382095894775 2.446355628692 0.203823460100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -1.382095894775 2.446355628692 0.203823460100 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.346543659315 4.512295115352 0.268350546085 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 -1.346543659315 4.512295115352 0.268350546085 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.430544586187 -0.000000144307 0.534343734893 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.430544586187 -0.000000144307 0.534343734893 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.430544586187 -0.000000144307 0.534343734893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.430544586187 -0.000000144307 0.534343734893 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.832267206233 1.468135912501 -1.442875974973 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.832267206233 1.468135912501 -1.442875974973 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.832267206233 1.468135912501 -1.442875974973 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.832267206233 1.468135912501 -1.442875974973 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.832267086283 -1.468134888743 -1.442877133946 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 0.832267086283 -1.468134888743 -1.442877133946 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 0.832267086283 -1.468134888743 -1.442877133946 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.832267086283 -1.468134888743 -1.442877133946 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.238975248057 -0.000000153556 2.603710790266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.238975248057 -0.000000153556 2.603710790266 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.660054391790 2.244630471534 -3.357371441907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.660054391790 2.244630471534 -3.357371441907 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.660055382330 -2.244627830437 -3.357373372274 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.660055382330 -2.244627830437 -3.357373372274 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.434453938732 -0.000000410566 0.005284800421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.434453938732 -0.000000410566 0.005284800421 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.262981986337 -2.161515418427 -0.514422478506 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.262981986337 -2.161515418427 -0.514422478506 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.262981986337 -2.161515418427 -0.514422478506 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.262981986337 -2.161515418427 -0.514422478506 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.262982872050 2.161515413034 -0.514422686862 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 3.262982872050 2.161515413034 -0.514422686862 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 3.262982872050 2.161515413034 -0.514422686862 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.262982872050 2.161515413034 -0.514422686862 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 674.9066114892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 2\Endo\endo_pdt_optfreq2_631G(d).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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.46D-13 9.03D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.83D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 2 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 3 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 4 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 5 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 6 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 7 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 8 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 9 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 10 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 11 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 12 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 13 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 15 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 16 2 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 17 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 18 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 19 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 21 3S -0.00066 -0.00047 0.00016 0.00054 -0.00079 22 3PX -0.00045 -0.00026 0.00025 0.00044 -0.00097 23 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 24 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 25 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 26 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 27 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 32 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 33 4 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 34 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 35 5 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 36 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 37 6 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 38 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 39 7 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 40 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 41 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 42 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 43 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 44 3S 0.00009 0.00025 0.00091 0.00003 0.00294 45 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 46 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 47 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 48 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 49 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 50 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 51 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 52 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 53 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 54 8 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 55 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 56 9 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 57 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 58 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 59 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 60 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 61 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 62 3PX 0.00018 -0.00030 -0.00020 0.00182 0.00267 63 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 64 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 65 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 66 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 67 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 68 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 69 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 70 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 71 10 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 72 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 73 11 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 74 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 75 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 76 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 77 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 78 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 79 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 80 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 81 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 82 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 83 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 84 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 85 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 86 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 87 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 88 12 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 89 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 90 13 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 91 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 92 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 93 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 94 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 95 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 96 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 97 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 98 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 99 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 100 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 101 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 102 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 103 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 104 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 105 14 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 106 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 110 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S -0.00001 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 114 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 115 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70223 -0.70255 123 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 124 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 125 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 126 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 127 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 128 3PX -0.00142 -0.00073 0.00080 0.00035 -0.00035 129 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 130 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 131 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 132 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 133 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 134 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 135 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 136 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 137 17 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70257 138 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 139 2PX -0.00026 0.00020 0.00002 0.00041 0.00029 140 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 141 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 142 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 143 3PX 0.00142 -0.00074 0.00080 0.00035 0.00035 144 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 145 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 146 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 147 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 148 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 149 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 150 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 151 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 152 18 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 153 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 154 19 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 155 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 156 20 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 157 2S 0.00002 0.00010 0.00025 0.00155 0.00120 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00010 0.00232 0.00039 0.00000 160 22 O 1S -0.70020 0.70368 -0.00008 -0.00006 -0.00017 161 2S -0.01809 0.01825 -0.00003 -0.00006 -0.00059 162 2PX 0.00024 -0.00024 -0.00010 0.00009 0.00006 163 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00952 0.00944 0.00131 0.00086 0.00504 166 3PX 0.00035 -0.00022 0.00064 -0.00051 -0.00128 167 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 168 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 169 4XX 0.00584 -0.00585 -0.00019 -0.00036 -0.00057 170 4YY 0.00583 -0.00593 -0.00050 -0.00002 -0.00045 171 4ZZ 0.00582 -0.00583 0.00001 -0.00012 -0.00035 172 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 173 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 174 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 175 23 O 1S 0.70367 0.70020 -0.00008 -0.00006 0.00017 176 2S 0.01818 0.01816 -0.00003 -0.00006 0.00059 177 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 178 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 179 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 180 3S 0.00957 0.00939 0.00131 0.00086 -0.00504 181 3PX -0.00036 -0.00022 0.00064 -0.00051 0.00128 182 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 183 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 184 4XX -0.00587 -0.00582 -0.00019 -0.00036 0.00057 185 4YY -0.00585 -0.00590 -0.00050 -0.00002 0.00045 186 4ZZ 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-0.00002 -0.00001 16 2 C 1S 0.01822 0.01892 0.70187 -0.70213 0.00065 17 2S 0.00034 0.00072 0.03527 -0.03603 -0.00030 18 2PX 0.00038 0.00004 0.00016 -0.00020 -0.00003 19 2PY -0.00008 0.00002 -0.00002 0.00005 0.00009 20 2PZ 0.00021 0.00002 0.00003 -0.00002 -0.00016 21 3S 0.01018 0.00309 -0.01008 0.01945 0.00094 22 3PX 0.00358 0.00116 -0.00088 0.00172 0.00041 23 3PY -0.00114 0.00043 -0.00092 -0.00303 -0.00012 24 3PZ 0.00154 0.00056 -0.00030 0.00047 0.00087 25 4XX -0.00020 -0.00036 -0.00638 0.00609 -0.00007 26 4YY -0.00026 -0.00029 -0.00664 0.00597 -0.00014 27 4ZZ -0.00022 -0.00032 -0.00628 0.00603 -0.00008 28 4XY -0.00013 -0.00014 -0.00007 -0.00003 0.00000 29 4XZ 0.00000 -0.00005 -0.00008 0.00008 0.00009 30 4YZ -0.00008 -0.00008 -0.00002 -0.00002 0.00001 31 3 H 1S 0.00036 -0.00011 -0.00009 0.00030 0.00002 32 2S 0.00016 -0.00010 0.00187 0.00200 0.00048 33 4 H 1S 0.00031 -0.00011 -0.00012 0.00020 -0.00013 34 2S 0.00000 -0.00008 0.00177 0.00180 -0.00012 35 5 H 1S -0.00036 -0.00011 -0.00009 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0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00031 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 166 167 168 169 170 166 3PX 0.22228 167 3PY 0.00000 0.27957 168 3PZ 0.00000 0.00000 0.36458 169 4XX 0.00000 0.00000 0.00000 0.00111 170 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00039 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00004 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 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07571 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 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 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36458 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 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 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68010 3 2PX 0.69711 4 2PY 0.68298 5 2PZ 0.71298 6 3S 0.59657 7 3PX 0.29641 8 3PY 0.27492 9 3PZ 0.31778 10 4XX 0.00155 11 4YY -0.00242 12 4ZZ 0.00533 13 4XY 0.00710 14 4XZ 0.00687 15 4YZ 0.00696 16 2 C 1S 1.99223 17 2S 0.68010 18 2PX 0.69711 19 2PY 0.68298 20 2PZ 0.71298 21 3S 0.59657 22 3PX 0.29641 23 3PY 0.27492 24 3PZ 0.31778 25 4XX 0.00155 26 4YY -0.00242 27 4ZZ 0.00533 28 4XY 0.00710 29 4XZ 0.00687 30 4YZ 0.00696 31 3 H 1S 0.53121 32 2S 0.33292 33 4 H 1S 0.53091 34 2S 0.32221 35 5 H 1S 0.53121 36 2S 0.33292 37 6 H 1S 0.53091 38 2S 0.32221 39 7 C 1S 1.99210 40 2S 0.70555 41 2PX 0.57244 42 2PY 0.76837 43 2PZ 0.71952 44 3S 0.52502 45 3PX 0.42257 46 3PY 0.19649 47 3PZ 0.20269 48 4XX -0.02404 49 4YY 0.00293 50 4ZZ 0.00779 51 4XY 0.00574 52 4XZ 0.00254 53 4YZ 0.01428 54 8 H 1S 0.53063 55 2S 0.33829 56 9 C 1S 1.99291 57 2S 0.68139 58 2PX 0.68370 59 2PY 0.72317 60 2PZ 0.69257 61 3S 0.58887 62 3PX 0.23186 63 3PY 0.29443 64 3PZ 0.23490 65 4XX -0.00571 66 4YY 0.01097 67 4ZZ -0.00379 68 4XY 0.00546 69 4XZ 0.01077 70 4YZ 0.00647 71 10 H 1S 0.53453 72 2S 0.33361 73 11 C 1S 1.99210 74 2S 0.70555 75 2PX 0.57244 76 2PY 0.76837 77 2PZ 0.71952 78 3S 0.52502 79 3PX 0.42257 80 3PY 0.19649 81 3PZ 0.20269 82 4XX -0.02404 83 4YY 0.00293 84 4ZZ 0.00779 85 4XY 0.00574 86 4XZ 0.00254 87 4YZ 0.01428 88 12 H 1S 0.53063 89 2S 0.33829 90 13 C 1S 1.99291 91 2S 0.68139 92 2PX 0.68370 93 2PY 0.72317 94 2PZ 0.69257 95 3S 0.58887 96 3PX 0.23186 97 3PY 0.29443 98 3PZ 0.23490 99 4XX -0.00571 100 4YY 0.01097 101 4ZZ -0.00379 102 4XY 0.00546 103 4XZ 0.01077 104 4YZ 0.00647 105 14 H 1S 0.53453 106 2S 0.33361 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111681 0.351543 0.360620 0.367222 -0.032473 -0.030269 2 C 0.351543 5.111681 -0.032473 -0.030269 0.360620 0.367222 3 H 0.360620 -0.032473 0.605967 -0.036783 -0.008683 0.004279 4 H 0.367222 -0.030269 -0.036783 0.583397 0.004279 -0.009863 5 H -0.032473 0.360620 -0.008683 0.004279 0.605967 -0.036783 6 H -0.030269 0.367222 0.004279 -0.009863 -0.036783 0.583397 7 C -0.029883 -0.030771 0.005205 -0.004543 0.000968 0.002201 8 H 0.003026 -0.000116 -0.000170 0.000506 0.000018 -0.000009 9 C 0.327552 -0.043913 -0.036319 -0.025572 0.001133 0.001518 10 H -0.036562 0.005288 -0.001858 -0.002562 -0.000157 -0.000133 11 C -0.030771 -0.029883 0.000968 0.002201 0.005205 -0.004543 12 H -0.000116 0.003026 0.000018 -0.000009 -0.000170 0.000506 13 C -0.043913 0.327552 0.001133 0.001518 -0.036319 -0.025572 14 H 0.005288 -0.036562 -0.000157 -0.000133 -0.001858 -0.002562 15 C -0.000047 -0.000047 -0.000008 0.000002 -0.000008 0.000002 16 C -0.016249 -0.033795 0.001435 0.000220 -0.005205 0.003783 17 C -0.033795 -0.016249 -0.005205 0.003783 0.001435 0.000220 18 H -0.000086 -0.000086 -0.000003 0.000001 -0.000003 0.000001 19 H 0.000491 0.000160 -0.000441 0.000020 0.006535 -0.000230 20 H 0.000160 0.000491 0.006535 -0.000230 -0.000441 0.000020 21 H 0.000014 0.000014 0.000000 0.000000 0.000000 0.000000 22 O 0.002811 0.000215 0.000069 -0.000061 0.000001 0.000001 23 O 0.000215 0.002811 0.000001 0.000001 0.000069 -0.000061 7 8 9 10 11 12 1 C -0.029883 0.003026 0.327552 -0.036562 -0.030771 -0.000116 2 C -0.030771 -0.000116 -0.043913 0.005288 -0.029883 0.003026 3 H 0.005205 -0.000170 -0.036319 -0.001858 0.000968 0.000018 4 H -0.004543 0.000506 -0.025572 -0.002562 0.002201 -0.000009 5 H 0.000968 0.000018 0.001133 -0.000157 0.005205 -0.000170 6 H 0.002201 -0.000009 0.001518 -0.000133 -0.004543 0.000506 7 C 4.941698 0.367828 0.360505 -0.036686 0.664726 -0.047095 8 H 0.367828 0.592201 -0.042708 -0.005661 -0.047095 -0.006758 9 C 0.360505 -0.042708 5.082384 0.369219 -0.045469 0.005446 10 H -0.036686 -0.005661 0.369219 0.606830 0.006232 -0.000137 11 C 0.664726 -0.047095 -0.045469 0.006232 4.941698 0.367828 12 H -0.047095 -0.006758 0.005446 -0.000137 0.367828 0.592201 13 C -0.045469 0.005446 0.008008 0.000148 0.360505 -0.042708 14 H 0.006232 -0.000137 0.000148 0.000001 -0.036686 -0.005661 15 C 0.001171 -0.000082 0.000408 -0.000365 0.001171 -0.000082 16 C -0.028431 0.000063 -0.048107 0.005480 -0.026687 0.002309 17 C -0.026687 0.002309 0.343218 -0.037270 -0.028431 0.000063 18 H 0.001422 0.000313 0.002649 0.000090 0.001422 0.000313 19 H 0.000872 0.000019 0.002838 -0.000193 0.005960 -0.000173 20 H 0.005960 -0.000173 -0.064674 -0.003932 0.000872 0.000019 21 H 0.000368 -0.000003 -0.000444 -0.000004 0.000368 -0.000003 22 O 0.005344 0.000132 -0.049861 0.000432 -0.000935 -0.000027 23 O -0.000935 -0.000027 0.000024 -0.000065 0.005344 0.000132 13 14 15 16 17 18 1 C -0.043913 0.005288 -0.000047 -0.016249 -0.033795 -0.000086 2 C 0.327552 -0.036562 -0.000047 -0.033795 -0.016249 -0.000086 3 H 0.001133 -0.000157 -0.000008 0.001435 -0.005205 -0.000003 4 H 0.001518 -0.000133 0.000002 0.000220 0.003783 0.000001 5 H -0.036319 -0.001858 -0.000008 -0.005205 0.001435 -0.000003 6 H -0.025572 -0.002562 0.000002 0.003783 0.000220 0.000001 7 C -0.045469 0.006232 0.001171 -0.028431 -0.026687 0.001422 8 H 0.005446 -0.000137 -0.000082 0.000063 0.002309 0.000313 9 C 0.008008 0.000148 0.000408 -0.048107 0.343218 0.002649 10 H 0.000148 0.000001 -0.000365 0.005480 -0.037270 0.000090 11 C 0.360505 -0.036686 0.001171 -0.026687 -0.028431 0.001422 12 H -0.042708 -0.005661 -0.000082 0.002309 0.000063 0.000313 13 C 5.082384 0.369219 0.000408 0.343218 -0.048107 0.002649 14 H 0.369219 0.606830 -0.000365 -0.037270 0.005480 0.000090 15 C 0.000408 -0.000365 4.639606 -0.059602 -0.059602 0.358832 16 C 0.343218 -0.037270 -0.059602 4.892630 0.331143 0.001235 17 C -0.048107 0.005480 -0.059602 0.331143 4.892630 0.001235 18 H 0.002649 0.000090 0.358832 0.001235 0.001235 0.673620 19 H -0.064674 -0.003932 0.006309 0.365726 -0.034798 -0.000527 20 H 0.002838 -0.000193 0.006309 -0.034798 0.365726 -0.000527 21 H -0.000444 -0.000004 0.364983 0.003252 0.003252 -0.069857 22 O 0.000024 -0.000065 0.264797 -0.036361 0.246287 -0.049626 23 O -0.049861 0.000432 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.000491 0.000160 0.000014 0.002811 0.000215 2 C 0.000160 0.000491 0.000014 0.000215 0.002811 3 H -0.000441 0.006535 0.000000 0.000069 0.000001 4 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 5 H 0.006535 -0.000441 0.000000 0.000001 0.000069 6 H -0.000230 0.000020 0.000000 0.000001 -0.000061 7 C 0.000872 0.005960 0.000368 0.005344 -0.000935 8 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 9 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 10 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 11 C 0.005960 0.000872 0.000368 -0.000935 0.005344 12 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 13 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 14 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 -0.036361 0.246287 17 C -0.034798 0.365726 0.003252 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627300 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627350 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.276459 2 C -0.276459 3 H 0.135870 4 H 0.146875 5 H 0.135870 6 H 0.146875 7 C -0.113998 8 H 0.131078 9 C -0.147983 10 H 0.131865 11 C -0.113998 12 H 0.131078 13 C -0.147983 14 H 0.131865 15 C 0.211412 16 C 0.129723 17 C 0.129723 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C 0.006286 7 C 0.017080 9 C -0.016118 11 C 0.017080 13 C -0.016118 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C 0.091033 2 C 0.091033 3 H -0.042335 4 H -0.040329 5 H -0.042335 6 H -0.040329 7 C -0.035101 8 H 0.011831 9 C 0.049084 10 H -0.043183 11 C -0.035101 12 H 0.011831 13 C 0.049084 14 H -0.043183 15 C 0.839480 16 C 0.434933 17 C 0.434933 18 H -0.093061 19 H -0.070861 20 H -0.070861 21 H -0.079990 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008369 2 C 0.008369 7 C -0.023271 9 C 0.005901 11 C -0.023271 13 C 0.005901 15 C 0.666429 16 C 0.364073 17 C 0.364073 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066114892D+02 E-N=-2.515053749724D+03 KE= 4.960199754635D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237078 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612207 40 O -0.257652 2.138172 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326065 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720954 57 V 0.211609 1.642391 58 V 0.224739 1.678882 59 V 0.228396 1.345011 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084206 67 V 0.414580 2.306769 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527164 1.955131 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117025 74 V 0.564685 2.336914 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520541 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447027 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718287 152 V 2.250939 3.954375 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199754635D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8775 -0.0010 -0.0006 0.0002 8.7541 9.6998 Low frequencies --- 82.0108 179.8818 221.6573 Diagonal vibrational polarizability: 11.8382102 3.6653946 7.4604109 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0106 179.8772 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 2 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 3 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 4 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 5 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 6 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 7 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 8 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 9 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 10 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 11 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 12 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 13 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 14 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 15 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 16 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 17 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 18 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 19 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 20 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 21 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 22 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 23 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 4 5 6 A A A Frequencies -- 223.0800 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.04 -0.04 0.16 0.04 -0.09 0.00 0.13 2 6 -0.09 0.00 0.04 0.04 0.16 -0.04 -0.09 0.00 0.13 3 1 -0.21 0.00 0.05 -0.16 0.12 0.06 -0.34 0.00 0.15 4 1 -0.02 0.00 0.14 -0.04 0.26 0.12 0.05 0.00 0.35 5 1 -0.21 0.00 0.05 0.16 0.12 -0.06 -0.34 0.00 0.15 6 1 -0.02 0.00 0.14 0.04 0.26 -0.12 0.05 0.00 0.35 7 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 -0.12 0.00 -0.07 8 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 -0.37 0.00 -0.05 9 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 0.03 0.00 -0.07 10 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 0.04 0.00 -0.08 11 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 -0.12 0.00 -0.07 12 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 -0.37 0.00 -0.05 13 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 0.03 0.00 -0.07 14 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 0.04 0.00 -0.08 15 6 0.01 0.00 0.04 0.00 0.12 0.00 0.08 0.00 0.02 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 0.08 -0.01 -0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 0.08 0.01 -0.04 18 1 0.25 0.00 0.06 0.00 0.02 0.00 0.07 0.00 0.02 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 0.12 0.00 -0.04 20 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 0.12 0.00 -0.04 21 1 -0.04 0.00 -0.19 0.00 0.32 0.00 0.08 0.00 0.02 22 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 0.07 0.00 0.01 23 8 -0.10 0.02 0.20 -0.21 0.04 0.10 0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 0.01 0.19 -0.01 0.07 0.04 0.08 0.04 2 6 -0.09 0.12 -0.01 0.19 0.01 0.07 -0.04 0.08 -0.04 3 1 0.05 0.12 0.02 0.14 0.02 0.06 0.30 0.09 0.03 4 1 0.15 0.06 0.06 0.18 0.02 0.08 -0.10 0.07 -0.19 5 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 -0.30 0.09 -0.03 6 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 0.10 0.07 0.19 7 6 0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 -0.16 0.14 8 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 -0.03 0.22 9 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 -0.03 -0.05 0.16 10 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 -0.06 -0.06 -0.05 11 6 -0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 -0.16 -0.14 12 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 -0.03 -0.22 13 6 -0.13 0.05 0.05 0.15 0.02 -0.01 0.03 -0.05 -0.16 14 1 -0.01 0.05 0.04 0.22 0.01 -0.01 0.06 -0.06 0.05 15 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 16 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 0.09 0.04 -0.08 17 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 -0.09 0.04 0.08 18 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 19 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 0.21 -0.03 -0.12 20 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 -0.21 -0.03 0.12 21 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 -0.13 0.00 22 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 -0.10 0.07 -0.03 23 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 0.10 0.07 0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 2 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 3 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 4 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 5 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 6 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 7 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 8 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 9 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 10 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 11 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 12 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 13 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 14 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 16 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 17 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 18 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 19 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 20 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 23 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 2 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 3 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 4 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 5 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 6 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 7 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 8 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 9 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 10 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 11 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 12 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 13 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 14 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 15 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 21 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 22 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 23 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.11 -0.03 0.05 -0.01 0.10 0.13 0.00 2 6 0.02 -0.09 0.11 0.03 0.05 0.01 0.10 -0.13 0.00 3 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 -0.08 -0.06 0.09 4 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 0.11 0.34 0.17 5 1 0.37 -0.35 -0.02 0.08 0.14 0.05 -0.08 0.06 0.09 6 1 -0.04 0.24 -0.23 0.09 0.12 0.06 0.11 -0.34 0.17 7 6 0.00 0.01 -0.10 -0.02 0.04 0.13 0.04 0.00 0.00 8 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 -0.19 -0.03 -0.01 9 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 -0.11 0.03 0.00 10 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 0.01 11 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 0.04 0.00 0.00 12 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 -0.19 0.03 -0.01 13 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 -0.11 -0.03 0.00 14 1 -0.08 -0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 0.01 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.02 16 6 0.00 -0.06 0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 17 6 0.00 0.06 0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 18 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 0.02 19 1 -0.05 -0.13 0.05 -0.15 0.23 0.26 0.02 0.17 0.00 20 1 -0.05 0.13 0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 21 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 22 8 0.00 -0.03 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 23 8 0.00 0.03 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 2 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 3 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 4 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 5 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 6 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 7 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 8 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 9 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 10 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 11 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 12 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 13 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 14 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 22 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1211 9.9727 3.6446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 2 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 3 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 4 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 5 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 0.01 6 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 -0.22 -0.14 -0.17 7 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 8 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 9 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 10 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.32 0.07 -0.27 11 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 12 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 13 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 14 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.32 0.07 0.27 15 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 18 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 21 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 22 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 23 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 2 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 3 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 4 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 5 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 6 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 7 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 8 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 9 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 10 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 11 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 12 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 13 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 14 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 15 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 20 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 22 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.7000 1114.8400 1140.4469 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 2 6 -0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 3 1 0.00 0.05 -0.01 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 4 1 0.04 -0.04 0.01 0.17 0.13 0.18 0.07 -0.14 0.03 5 1 0.00 0.05 0.01 0.26 -0.10 0.05 -0.03 -0.02 -0.02 6 1 -0.04 -0.04 -0.01 -0.17 0.13 -0.18 0.07 0.14 0.03 7 6 -0.03 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.00 0.00 8 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 0.02 -0.03 -0.02 9 6 0.06 0.02 0.01 -0.03 0.01 0.11 0.03 0.00 0.00 10 1 0.25 0.02 -0.03 -0.17 0.02 0.44 -0.23 0.00 0.19 11 6 0.03 0.00 -0.03 -0.01 -0.03 0.01 -0.01 0.00 0.00 12 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 0.02 0.03 -0.02 13 6 -0.06 0.02 -0.01 0.03 0.01 -0.11 0.03 0.00 0.00 14 1 -0.25 0.02 0.03 0.17 0.02 -0.44 -0.23 0.00 0.19 15 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 0.24 16 6 0.37 -0.03 0.19 -0.02 0.03 0.05 0.10 0.05 0.03 17 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 18 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 19 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 20 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 21 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 22 8 0.18 0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 -0.11 23 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4078 112.9450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 2 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 3 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 4 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 5 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 6 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 7 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 8 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 9 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 10 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 11 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 12 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 13 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 14 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 15 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 18 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 19 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 22 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 23 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0206 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 2 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 3 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 4 1 0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 5 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 6 1 0.10 0.06 0.05 0.00 0.01 0.00 0.09 0.38 0.01 7 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.04 0.22 0.13 0.00 -0.01 0.00 0.00 0.03 0.01 9 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 10 1 0.21 0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 11 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 13 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 14 1 0.21 -0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 15 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 17 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 18 1 0.03 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 19 1 0.02 0.02 0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 20 1 0.02 -0.02 0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 21 1 -0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 23 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 2 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 3 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 4 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 5 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 6 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 7 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 8 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 9 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 10 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 11 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 12 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 13 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 14 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 21 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 2 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 3 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 4 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 5 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 6 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 7 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 8 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 9 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 10 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 11 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 12 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 13 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 14 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 20 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 22 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 23 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 2 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 3 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 4 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 5 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 6 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 7 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 8 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 9 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 10 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 11 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 12 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 13 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 14 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 22 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 23 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 3 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 4 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 5 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 6 1 -0.01 -0.07 0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 7 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 9 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 10 1 0.00 -0.04 0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 11 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 13 6 0.01 -0.04 0.09 0.01 0.00 0.01 0.01 -0.01 0.01 14 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 15 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 17 6 0.04 0.04 -0.01 0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 19 1 0.35 -0.18 -0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 20 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 21 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 22 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 3 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 4 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 5 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 6 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 10 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 14 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0875 3042.4301 3046.0033 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7825 1.1448 32.8101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 2 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 3 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 4 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 5 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 6 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 15 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 21 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9054 3061.7885 3075.8384 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0194 102.5453 88.4812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 2 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 3 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 4 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 5 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 6 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 18 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 21 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 2 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 3 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 4 1 0.47 0.21 -0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 5 1 0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 6 1 -0.47 0.21 0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 9 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 10 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 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 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 13 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 14 1 0.00 -0.30 -0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2456 3185.5564 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 8 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 12 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379661552.735981703.80593 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150358D-76 -76.822873 -176.891203 Total V=0 0.147900D+16 15.169969 34.930144 Vib (Bot) 0.372497D-90 -90.428877 -208.220185 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047916 0.110330 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366408D+02 1.563965 3.601162 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236406 0.544345 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011637 -0.000031766 0.000011115 2 6 -0.000011638 0.000031768 0.000011123 3 1 0.000003071 0.000002707 0.000004401 4 1 0.000009764 0.000003289 -0.000003647 5 1 0.000003072 -0.000002707 0.000004400 6 1 0.000009764 -0.000003288 -0.000003648 7 6 0.000001416 0.000043685 0.000021301 8 1 0.000001157 -0.000010985 0.000005542 9 6 0.000002116 -0.000024202 -0.000058781 10 1 0.000002362 0.000015254 0.000005305 11 6 0.000001429 -0.000043692 0.000021311 12 1 0.000001157 0.000010988 0.000005543 13 6 0.000002104 0.000024209 -0.000058796 14 1 0.000002364 -0.000015252 0.000005307 15 6 -0.000004481 -0.000000008 -0.000061586 16 6 -0.000055716 -0.000082363 -0.000014488 17 6 -0.000055718 0.000082359 -0.000014473 18 1 0.000010309 0.000000003 -0.000002767 19 1 -0.000008489 -0.000007025 0.000005071 20 1 -0.000008489 0.000007020 0.000005074 21 1 0.000015841 -0.000000005 0.000024747 22 8 0.000045128 0.000011860 0.000043962 23 8 0.000045115 -0.000011847 0.000043982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082363 RMS 0.000026921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067047 RMS 0.000011627 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015457 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R2 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R3 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R4 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R5 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R6 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R9 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R10 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R11 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R12 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R13 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R14 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R15 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R16 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R17 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A2 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A3 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A4 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A5 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A6 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A7 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A8 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A9 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A10 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A11 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A12 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A13 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A14 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A15 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A16 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A17 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A20 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A21 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A22 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A23 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A24 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A25 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A26 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A27 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A28 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A29 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D3 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D4 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D7 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D8 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D11 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D12 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D13 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D14 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D15 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D16 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D17 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D18 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D19 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D20 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D21 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D22 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D23 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D25 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D26 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D27 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D28 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D29 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D32 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D33 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D36 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D39 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D40 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D41 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D42 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D43 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D44 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D45 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D46 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D47 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D48 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D49 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D50 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D51 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D52 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D53 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D54 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D55 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D56 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D57 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D58 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D59 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D60 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D61 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D62 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D63 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D64 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D65 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D66 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D67 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D78 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D79 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D80 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D81 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D82 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.162749D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.556 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0974 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5573 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0866 -DE/DX = 0.0 ! ! R9 R(7,9) 1.511 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3387 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5493 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0866 -DE/DX = 0.0 ! ! R14 R(11,13) 1.511 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.98 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.3728 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.8328 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.5384 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.2239 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.8463 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.98 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.3728 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.8328 -DE/DX = 0.0 ! ! A11 A(5,2,13) 109.5384 -DE/DX = 0.0 ! ! A12 A(6,2,13) 109.2239 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.5123 -DE/DX = 0.0 ! ! A14 A(8,7,11) 124.0472 -DE/DX = 0.0 ! ! A15 A(9,7,11) 114.4405 -DE/DX = 0.0 ! ! A16 A(1,9,7) 108.2597 -DE/DX = 0.0 ! ! A17 A(1,9,10) 111.069 -DE/DX = 0.0 ! ! A18 A(1,9,17) 106.0766 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.5825 -DE/DX = 0.0 ! ! A20 A(7,9,17) 108.8346 -DE/DX = 0.0 ! ! A21 A(10,9,17) 109.7826 -DE/DX = 0.0 ! ! A22 A(7,11,12) 124.0472 -DE/DX = 0.0 ! ! A23 A(7,11,13) 114.4405 -DE/DX = 0.0 ! ! A24 A(12,11,13) 121.5123 -DE/DX = 0.0 ! ! A25 A(2,13,11) 108.2597 -DE/DX = 0.0 ! ! A26 A(2,13,14) 111.069 -DE/DX = 0.0 ! ! A27 A(2,13,16) 106.0766 -DE/DX = 0.0 ! ! A28 A(11,13,14) 112.5825 -DE/DX = 0.0 ! ! A29 A(11,13,16) 108.8346 -DE/DX = 0.0 ! ! A30 A(14,13,16) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8075 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(13,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(13,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(13,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(9,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(9,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(9,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 118.5473 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -120.8797 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -118.5473 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 120.5731 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 120.8797 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -120.573 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 54.7007 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 178.7878 -DE/DX = 0.0 ! ! D12 D(2,1,9,17) -61.971 -DE/DX = 0.0 ! ! D13 D(3,1,9,7) 176.3722 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -59.5406 -DE/DX = 0.0 ! ! D15 D(3,1,9,17) 59.7005 -DE/DX = 0.0 ! ! D16 D(4,1,9,7) -66.9376 -DE/DX = 0.0 ! ! D17 D(4,1,9,10) 57.1495 -DE/DX = 0.0 ! ! D18 D(4,1,9,17) 176.3907 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -54.7007 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -178.7878 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 61.971 -DE/DX = 0.0 ! ! D22 D(5,2,13,11) -176.3723 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) 59.5406 -DE/DX = 0.0 ! ! D24 D(5,2,13,16) -59.7006 -DE/DX = 0.0 ! ! D25 D(6,2,13,11) 66.9376 -DE/DX = 0.0 ! ! D26 D(6,2,13,14) -57.1495 -DE/DX = 0.0 ! ! D27 D(6,2,13,16) -176.3907 -DE/DX = 0.0 ! ! D28 D(8,7,9,1) 122.2998 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -0.8761 -DE/DX = 0.0 ! ! D30 D(8,7,9,17) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,7,9,1) -57.749 -DE/DX = 0.0 ! ! D32 D(11,7,9,10) 179.0752 -DE/DX = 0.0 ! ! D33 D(11,7,9,17) 57.1264 -DE/DX = 0.0 ! ! D34 D(8,7,11,12) 0.0 -DE/DX = 0.0 ! ! D35 D(8,7,11,13) 179.9498 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) -179.9498 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) 0.0 -DE/DX = 0.0 ! ! D38 D(1,9,17,16) 62.068 -DE/DX = 0.0 ! ! D39 D(1,9,17,20) -61.0058 -DE/DX = 0.0 ! ! D40 D(1,9,17,22) 179.098 -DE/DX = 0.0 ! ! D41 D(7,9,17,16) -54.2164 -DE/DX = 0.0 ! ! D42 D(7,9,17,20) -177.2902 -DE/DX = 0.0 ! ! D43 D(7,9,17,22) 62.8136 -DE/DX = 0.0 ! ! D44 D(10,9,17,16) -177.8496 -DE/DX = 0.0 ! ! D45 D(10,9,17,20) 59.0766 -DE/DX = 0.0 ! ! D46 D(10,9,17,22) -60.8196 -DE/DX = 0.0 ! ! D47 D(7,11,13,2) 57.749 -DE/DX = 0.0 ! ! D48 D(7,11,13,14) -179.0752 -DE/DX = 0.0 ! ! D49 D(7,11,13,16) -57.1264 -DE/DX = 0.0 ! ! D50 D(12,11,13,2) -122.2998 -DE/DX = 0.0 ! ! D51 D(12,11,13,14) 0.8761 -DE/DX = 0.0 ! ! D52 D(12,11,13,16) 122.8248 -DE/DX = 0.0 ! ! D53 D(2,13,16,17) -62.0681 -DE/DX = 0.0 ! ! D54 D(2,13,16,19) 61.0057 -DE/DX = 0.0 ! ! D55 D(2,13,16,23) -179.098 -DE/DX = 0.0 ! ! D56 D(11,13,16,17) 54.2163 -DE/DX = 0.0 ! ! D57 D(11,13,16,19) 177.2901 -DE/DX = 0.0 ! ! D58 D(11,13,16,23) -62.8136 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 177.8495 -DE/DX = 0.0 ! ! D60 D(14,13,16,19) -59.0767 -DE/DX = 0.0 ! ! D61 D(14,13,16,23) 60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5654 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4517 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4784 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5654 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4517 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4784 -DE/DX = 0.0 ! ! D68 D(13,16,17,9) 0.0 -DE/DX = 0.0 ! ! D69 D(13,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(13,16,17,22) -122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,9) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0453 -DE/DX = 0.0 ! ! D74 D(23,16,17,9) 122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0452 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(13,16,23,15) 106.8077 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1255 -DE/DX = 0.0 ! ! D80 D(9,17,22,15) -106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8638 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|ST4215|19- Oct-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.0391859992,-0.7779795535,-0. 5569846712|C,-2.0391837468,0.7779999252,-0.5569657806|H,-2.1041410328, -1.1685071955,-1.5805388987|H,-2.9038639984,-1.169732136,-0.0129280789 |H,-2.1041378555,1.1685526301,-1.5805105021|H,-2.903860491,1.169741791 1,-0.0128994755|C,-0.6277177039,-0.669390965,1.4872222904|H,-0.5579473 608,-1.2777909512,2.3848798675|C,-0.7331170316,-1.2945555562,0.1156372 112|H,-0.7141501145,-2.3878041079,0.1496836607|C,-0.6277156772,0.66935 78408,1.4872384235|H,-0.5579434977,1.2777359653,2.3849106788|C,-0.7331 131513,1.2945558203,0.115668436|H,-0.7141430005,2.3878034956,0.1497412 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1,0.00001185,-0.00004398|||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:36:04 2017.