Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Diels_Actual TS_631G_withMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7585 -0.69509 -0.97034 C 0.75861 0.69418 -0.9712 H 0.50691 -1.34532 -1.7916 H 0.50603 1.34374 -1.79264 O 1.81597 -1.14791 -0.18482 O 1.81623 1.14791 -0.18662 C 2.40426 0.00043 0.41874 H 3.48769 0.00021 0.24051 H 2.19985 0.00134 1.4982 C -1.19347 -1.36446 0.07857 C -2.10931 -0.70452 -0.72666 C -2.10984 0.7032 -0.72711 C -1.19485 1.36459 0.07784 C -0.79267 0.77982 1.41646 C -0.79257 -0.77841 1.41702 H -1.08772 -2.44464 -0.01146 H -2.64856 -1.24549 -1.50188 H -2.64949 1.24323 -1.50272 H -1.08974 2.44474 -0.01333 H 0.18081 1.18457 1.71443 H -1.50832 -1.14093 2.16791 H 0.1806 -1.18282 1.71632 H -1.50755 1.14289 2.16792 Add virtual bond connecting atoms C10 and C1 Dist= 4.37D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H20 and H9 Dist= 4.44D+00. Add virtual bond connecting atoms H22 and H9 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,3) 1.0773 estimate D2E/DX2 ! ! R3 R(1,5) 1.393 estimate D2E/DX2 ! ! R4 R(1,10) 2.3148 estimate D2E/DX2 ! ! R5 R(2,4) 1.0773 estimate D2E/DX2 ! ! R6 R(2,6) 1.3928 estimate D2E/DX2 ! ! R7 R(2,13) 2.3164 estimate D2E/DX2 ! ! R8 R(5,7) 1.4245 estimate D2E/DX2 ! ! R9 R(6,7) 1.4244 estimate D2E/DX2 ! ! R10 R(7,8) 1.098 estimate D2E/DX2 ! ! R11 R(7,9) 1.0986 estimate D2E/DX2 ! ! R12 R(9,20) 2.3502 estimate D2E/DX2 ! ! R13 R(9,22) 2.351 estimate D2E/DX2 ! ! R14 R(10,11) 1.3866 estimate D2E/DX2 ! ! R15 R(10,15) 1.5151 estimate D2E/DX2 ! ! R16 R(10,16) 1.0891 estimate D2E/DX2 ! ! R17 R(11,12) 1.4077 estimate D2E/DX2 ! ! R18 R(11,17) 1.0883 estimate D2E/DX2 ! ! R19 R(12,13) 1.3866 estimate D2E/DX2 ! ! R20 R(12,18) 1.0883 estimate D2E/DX2 ! ! R21 R(13,14) 1.5151 estimate D2E/DX2 ! ! R22 R(13,19) 1.0891 estimate D2E/DX2 ! ! R23 R(14,15) 1.5582 estimate D2E/DX2 ! ! R24 R(14,20) 1.0956 estimate D2E/DX2 ! ! R25 R(14,23) 1.0989 estimate D2E/DX2 ! ! R26 R(15,21) 1.0989 estimate D2E/DX2 ! ! R27 R(15,22) 1.0955 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.0942 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.9878 estimate D2E/DX2 ! ! A3 A(2,1,10) 106.8286 estimate D2E/DX2 ! ! A4 A(3,1,5) 114.2661 estimate D2E/DX2 ! ! A5 A(3,1,10) 88.5087 estimate D2E/DX2 ! ! A6 A(5,1,10) 106.8953 estimate D2E/DX2 ! ! A7 A(1,2,4) 127.1157 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.9942 estimate D2E/DX2 ! ! A9 A(1,2,13) 106.8021 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.2762 estimate D2E/DX2 ! ! A11 A(4,2,13) 88.4581 estimate D2E/DX2 ! ! A12 A(6,2,13) 106.9158 estimate D2E/DX2 ! ! A13 A(1,5,7) 106.8819 estimate D2E/DX2 ! ! A14 A(2,6,7) 106.8838 estimate D2E/DX2 ! ! A15 A(5,7,6) 107.3897 estimate D2E/DX2 ! ! A16 A(5,7,8) 109.7902 estimate D2E/DX2 ! ! A17 A(5,7,9) 109.8858 estimate D2E/DX2 ! ! A18 A(6,7,8) 109.787 estimate D2E/DX2 ! ! A19 A(6,7,9) 109.8823 estimate D2E/DX2 ! ! A20 A(8,7,9) 110.0641 estimate D2E/DX2 ! ! A21 A(7,9,20) 104.5164 estimate D2E/DX2 ! ! A22 A(7,9,22) 104.5094 estimate D2E/DX2 ! ! A23 A(20,9,22) 60.4735 estimate D2E/DX2 ! ! A24 A(1,10,11) 98.986 estimate D2E/DX2 ! ! A25 A(1,10,15) 93.7454 estimate D2E/DX2 ! ! A26 A(1,10,16) 99.6405 estimate D2E/DX2 ! ! A27 A(11,10,15) 120.2434 estimate D2E/DX2 ! ! A28 A(11,10,16) 119.2209 estimate D2E/DX2 ! ! A29 A(15,10,16) 115.5293 estimate D2E/DX2 ! ! A30 A(10,11,12) 118.4485 estimate D2E/DX2 ! ! A31 A(10,11,17) 120.2881 estimate D2E/DX2 ! ! A32 A(12,11,17) 119.7798 estimate D2E/DX2 ! ! A33 A(11,12,13) 118.461 estimate D2E/DX2 ! ! A34 A(11,12,18) 119.7767 estimate D2E/DX2 ! ! A35 A(13,12,18) 120.2819 estimate D2E/DX2 ! ! A36 A(2,13,12) 98.9479 estimate D2E/DX2 ! ! A37 A(2,13,14) 93.7017 estimate D2E/DX2 ! ! A38 A(2,13,19) 99.6564 estimate D2E/DX2 ! ! A39 A(12,13,14) 120.2628 estimate D2E/DX2 ! ! A40 A(12,13,19) 119.2204 estimate D2E/DX2 ! ! A41 A(14,13,19) 115.5399 estimate D2E/DX2 ! ! A42 A(13,14,15) 112.7237 estimate D2E/DX2 ! ! A43 A(13,14,20) 109.4853 estimate D2E/DX2 ! ! A44 A(13,14,23) 107.6963 estimate D2E/DX2 ! ! A45 A(15,14,20) 111.6717 estimate D2E/DX2 ! ! A46 A(15,14,23) 109.2806 estimate D2E/DX2 ! ! A47 A(20,14,23) 105.6641 estimate D2E/DX2 ! ! A48 A(10,15,14) 112.7346 estimate D2E/DX2 ! ! A49 A(10,15,21) 107.6799 estimate D2E/DX2 ! ! A50 A(10,15,22) 109.4877 estimate D2E/DX2 ! ! A51 A(14,15,21) 109.2745 estimate D2E/DX2 ! ! A52 A(14,15,22) 111.672 estimate D2E/DX2 ! ! A53 A(21,15,22) 105.6722 estimate D2E/DX2 ! ! A54 A(9,20,14) 123.528 estimate D2E/DX2 ! ! A55 A(9,22,15) 123.4828 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0818 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -143.6007 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 101.2244 estimate D2E/DX2 ! ! D4 D(5,1,2,4) 143.698 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 0.0155 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -115.1594 estimate D2E/DX2 ! ! D7 D(10,1,2,4) -101.1404 estimate D2E/DX2 ! ! D8 D(10,1,2,6) 115.1771 estimate D2E/DX2 ! ! D9 D(10,1,2,13) 0.0022 estimate D2E/DX2 ! ! D10 D(2,1,5,7) 5.6622 estimate D2E/DX2 ! ! D11 D(3,1,5,7) 154.3962 estimate D2E/DX2 ! ! D12 D(10,1,5,7) -109.4563 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 56.5258 estimate D2E/DX2 ! ! D14 D(2,1,10,15) -64.8988 estimate D2E/DX2 ! ! D15 D(2,1,10,16) 178.4087 estimate D2E/DX2 ! ! D16 D(3,1,10,11) -71.9695 estimate D2E/DX2 ! ! D17 D(3,1,10,15) 166.6059 estimate D2E/DX2 ! ! D18 D(3,1,10,16) 49.9134 estimate D2E/DX2 ! ! D19 D(5,1,10,11) 173.0853 estimate D2E/DX2 ! ! D20 D(5,1,10,15) 51.6606 estimate D2E/DX2 ! ! D21 D(5,1,10,16) -65.0319 estimate D2E/DX2 ! ! D22 D(1,2,6,7) -5.687 estimate D2E/DX2 ! ! D23 D(4,2,6,7) -154.4828 estimate D2E/DX2 ! ! D24 D(13,2,6,7) 109.4144 estimate D2E/DX2 ! ! D25 D(1,2,13,12) -56.5214 estimate D2E/DX2 ! ! D26 D(1,2,13,14) 64.9067 estimate D2E/DX2 ! ! D27 D(1,2,13,19) -178.3972 estimate D2E/DX2 ! ! D28 D(4,2,13,12) 71.9729 estimate D2E/DX2 ! ! D29 D(4,2,13,14) -166.599 estimate D2E/DX2 ! ! D30 D(4,2,13,19) -49.9028 estimate D2E/DX2 ! ! D31 D(6,2,13,12) -173.0853 estimate D2E/DX2 ! ! D32 D(6,2,13,14) -51.6571 estimate D2E/DX2 ! ! D33 D(6,2,13,19) 65.039 estimate D2E/DX2 ! ! D34 D(1,5,7,6) -9.081 estimate D2E/DX2 ! ! D35 D(1,5,7,8) -128.4017 estimate D2E/DX2 ! ! D36 D(1,5,7,9) 110.4082 estimate D2E/DX2 ! ! D37 D(2,6,7,5) 9.0904 estimate D2E/DX2 ! ! D38 D(2,6,7,8) 128.4132 estimate D2E/DX2 ! ! D39 D(2,6,7,9) -110.401 estimate D2E/DX2 ! ! D40 D(5,7,9,20) -90.3017 estimate D2E/DX2 ! ! D41 D(5,7,9,22) -27.614 estimate D2E/DX2 ! ! D42 D(6,7,9,20) 27.6534 estimate D2E/DX2 ! ! D43 D(6,7,9,22) 90.341 estimate D2E/DX2 ! ! D44 D(8,7,9,20) 148.6727 estimate D2E/DX2 ! ! D45 D(8,7,9,22) -148.6397 estimate D2E/DX2 ! ! D46 D(7,9,20,14) 72.6494 estimate D2E/DX2 ! ! D47 D(22,9,20,14) -26.0227 estimate D2E/DX2 ! ! D48 D(7,9,22,15) -72.6292 estimate D2E/DX2 ! ! D49 D(20,9,22,15) 26.0548 estimate D2E/DX2 ! ! D50 D(1,10,11,12) -65.2638 estimate D2E/DX2 ! ! D51 D(1,10,11,17) 100.8135 estimate D2E/DX2 ! ! D52 D(15,10,11,12) 34.4514 estimate D2E/DX2 ! ! D53 D(15,10,11,17) -159.4713 estimate D2E/DX2 ! ! D54 D(16,10,11,12) -171.6866 estimate D2E/DX2 ! ! D55 D(16,10,11,17) -5.6092 estimate D2E/DX2 ! ! D56 D(1,10,15,14) 70.0169 estimate D2E/DX2 ! ! D57 D(1,10,15,21) -169.3721 estimate D2E/DX2 ! ! D58 D(1,10,15,22) -54.9438 estimate D2E/DX2 ! ! D59 D(11,10,15,14) -32.6542 estimate D2E/DX2 ! ! D60 D(11,10,15,21) 87.9568 estimate D2E/DX2 ! ! D61 D(11,10,15,22) -157.6149 estimate D2E/DX2 ! ! D62 D(16,10,15,14) 172.5644 estimate D2E/DX2 ! ! D63 D(16,10,15,21) -66.8246 estimate D2E/DX2 ! ! D64 D(16,10,15,22) 47.6037 estimate D2E/DX2 ! ! D65 D(10,11,12,13) -0.016 estimate D2E/DX2 ! ! D66 D(10,11,12,18) 166.1477 estimate D2E/DX2 ! ! D67 D(17,11,12,13) -166.166 estimate D2E/DX2 ! ! D68 D(17,11,12,18) -0.0023 estimate D2E/DX2 ! ! D69 D(11,12,13,2) 65.2408 estimate D2E/DX2 ! ! D70 D(11,12,13,14) -34.4041 estimate D2E/DX2 ! ! D71 D(11,12,13,19) 171.6584 estimate D2E/DX2 ! ! D72 D(18,12,13,2) -100.8508 estimate D2E/DX2 ! ! D73 D(18,12,13,14) 159.5044 estimate D2E/DX2 ! ! D74 D(18,12,13,19) 5.5668 estimate D2E/DX2 ! ! D75 D(2,13,14,15) -70.0377 estimate D2E/DX2 ! ! D76 D(2,13,14,20) 54.9129 estimate D2E/DX2 ! ! D77 D(2,13,14,23) 169.3392 estimate D2E/DX2 ! ! D78 D(12,13,14,15) 32.5658 estimate D2E/DX2 ! ! D79 D(12,13,14,20) 157.5164 estimate D2E/DX2 ! ! D80 D(12,13,14,23) -88.0573 estimate D2E/DX2 ! ! D81 D(19,13,14,15) -172.5828 estimate D2E/DX2 ! ! D82 D(19,13,14,20) -47.6322 estimate D2E/DX2 ! ! D83 D(19,13,14,23) 66.7941 estimate D2E/DX2 ! ! D84 D(13,14,15,10) 0.0504 estimate D2E/DX2 ! ! D85 D(13,14,15,21) -119.6433 estimate D2E/DX2 ! ! D86 D(13,14,15,22) 123.8114 estimate D2E/DX2 ! ! D87 D(20,14,15,10) -123.6991 estimate D2E/DX2 ! ! D88 D(20,14,15,21) 116.6072 estimate D2E/DX2 ! ! D89 D(20,14,15,22) 0.062 estimate D2E/DX2 ! ! D90 D(23,14,15,10) 119.762 estimate D2E/DX2 ! ! D91 D(23,14,15,21) 0.0683 estimate D2E/DX2 ! ! D92 D(23,14,15,22) -116.477 estimate D2E/DX2 ! ! D93 D(13,14,20,9) -101.511 estimate D2E/DX2 ! ! D94 D(15,14,20,9) 24.047 estimate D2E/DX2 ! ! D95 D(23,14,20,9) 142.7614 estimate D2E/DX2 ! ! D96 D(10,15,22,9) 101.4494 estimate D2E/DX2 ! ! D97 D(14,15,22,9) -24.1245 estimate D2E/DX2 ! ! D98 D(21,15,22,9) -142.8366 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758496 -0.695091 -0.970343 2 6 0 0.758606 0.694182 -0.971198 3 1 0 0.506912 -1.345318 -1.791598 4 1 0 0.506030 1.343743 -1.792637 5 8 0 1.815969 -1.147913 -0.184823 6 8 0 1.816235 1.147914 -0.186617 7 6 0 2.404259 0.000431 0.418738 8 1 0 3.487688 0.000209 0.240513 9 1 0 2.199852 0.001344 1.498199 10 6 0 -1.193468 -1.364457 0.078567 11 6 0 -2.109314 -0.704519 -0.726664 12 6 0 -2.109845 0.703201 -0.727112 13 6 0 -1.194849 1.364590 0.077842 14 6 0 -0.792671 0.779819 1.416461 15 6 0 -0.792572 -0.778413 1.417018 16 1 0 -1.087719 -2.444636 -0.011464 17 1 0 -2.648560 -1.245490 -1.501877 18 1 0 -2.649486 1.243225 -1.502716 19 1 0 -1.089740 2.444736 -0.013333 20 1 0 0.180809 1.184567 1.714430 21 1 0 -1.508320 -1.140925 2.167910 22 1 0 0.180605 -1.182818 1.716318 23 1 0 -1.507548 1.142892 2.167924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389273 0.000000 3 H 1.077288 2.212683 0.000000 4 H 2.212860 1.077259 2.689061 0.000000 5 O 1.392960 2.264888 2.081903 3.241814 0.000000 6 O 2.264885 1.392845 3.241372 2.081895 2.295828 7 C 2.263146 2.263048 3.208823 3.209040 1.424453 8 H 3.065632 3.065572 3.850317 3.850853 2.072134 9 H 2.942147 2.941961 3.937297 3.937089 2.073818 10 C 2.314827 3.024994 2.527681 3.704598 3.028691 11 C 2.878160 3.200176 2.896437 3.488796 3.987234 12 C 3.200275 2.878831 3.489552 2.896280 4.374095 13 C 3.025976 2.316444 3.705995 2.528263 3.930227 14 C 3.205980 2.848633 4.061621 3.507555 3.617356 15 C 2.848200 3.205973 3.507884 4.061009 3.083328 16 H 2.718247 3.765924 2.630632 4.479334 3.184799 17 H 3.491919 3.956353 3.170317 4.091468 4.655767 18 H 3.956618 3.492713 4.092292 3.170400 5.233991 19 H 3.767009 2.719986 4.480628 2.631461 4.623816 20 H 3.327888 2.790505 4.335768 3.525708 3.423649 21 H 3.896903 4.284923 4.447543 5.090885 4.072628 22 H 2.791054 3.328657 3.526805 4.336148 2.507982 23 H 4.285073 3.897547 5.091860 4.447569 4.672148 6 7 8 9 10 6 O 0.000000 7 C 1.424410 0.000000 8 H 2.072057 1.097990 0.000000 9 H 2.073738 1.098645 1.800082 0.000000 10 C 3.929458 3.862935 4.878704 3.923695 0.000000 11 C 4.374139 4.709696 5.723504 4.900732 1.386611 12 C 3.987982 4.709988 5.723885 4.900826 2.400849 13 C 3.030431 3.864028 4.879974 3.924264 2.729048 14 C 3.084111 3.438496 4.506896 3.093202 2.559008 15 C 3.617769 3.438443 4.506777 3.093414 1.515129 16 H 4.622774 4.284546 5.193756 4.366924 1.089071 17 H 5.233802 5.547257 6.499325 5.836279 2.151569 18 H 4.656593 5.547689 6.499910 5.836423 3.379416 19 H 3.186921 4.285947 5.195478 4.367643 3.811713 20 H 2.507975 2.832794 3.809275 2.350171 3.325990 21 H 4.672820 4.435152 5.475138 3.937490 2.124725 22 H 3.424727 2.833448 3.809770 2.350994 2.145530 23 H 4.073256 4.434760 5.474761 3.936556 3.278850 11 12 13 14 15 11 C 0.000000 12 C 1.407720 0.000000 13 C 2.400977 1.386580 0.000000 14 C 2.920582 2.517086 1.515126 0.000000 15 C 2.516872 2.920219 2.558844 1.558232 0.000000 16 H 2.140835 3.386114 3.811779 3.538804 2.214491 17 H 1.088297 2.165150 3.379543 4.007855 3.490387 18 H 2.165121 1.088302 2.151479 3.490573 4.007492 19 H 3.386175 2.140802 1.089070 2.214612 3.538771 20 H 3.843469 3.382297 2.145521 1.095568 2.211157 21 H 2.988345 3.484793 3.277844 2.183137 1.098886 22 H 3.382405 3.843641 3.326524 2.211136 1.095535 23 H 3.486214 2.989535 2.124941 1.098893 2.183223 16 17 18 19 20 16 H 0.000000 17 H 2.468908 0.000000 18 H 4.273555 2.488716 0.000000 19 H 4.889372 4.273576 2.468744 0.000000 20 H 4.214141 4.924951 4.285328 2.487465 0.000000 21 H 2.574148 3.844271 4.523265 4.217819 2.909762 22 H 2.487180 4.285427 4.925168 4.214809 2.367385 23 H 4.218571 4.524789 3.845476 2.574343 1.748697 21 22 23 21 H 0.000000 22 H 1.748759 0.000000 23 H 2.283817 2.909077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758496 0.695091 -0.970343 2 6 0 -0.758606 -0.694182 -0.971198 3 1 0 -0.506912 1.345318 -1.791598 4 1 0 -0.506030 -1.343743 -1.792637 5 8 0 -1.815969 1.147913 -0.184823 6 8 0 -1.816235 -1.147914 -0.186617 7 6 0 -2.404259 -0.000431 0.418737 8 1 0 -3.487688 -0.000209 0.240513 9 1 0 -2.199852 -0.001344 1.498199 10 6 0 1.193468 1.364457 0.078567 11 6 0 2.109314 0.704519 -0.726664 12 6 0 2.109845 -0.703201 -0.727112 13 6 0 1.194849 -1.364590 0.077842 14 6 0 0.792671 -0.779819 1.416461 15 6 0 0.792572 0.778413 1.417018 16 1 0 1.087719 2.444636 -0.011464 17 1 0 2.648560 1.245490 -1.501877 18 1 0 2.649486 -1.243225 -1.502716 19 1 0 1.089740 -2.444736 -0.013333 20 1 0 -0.180809 -1.184567 1.714430 21 1 0 1.508320 1.140925 2.167910 22 1 0 -0.180605 1.182818 1.716318 23 1 0 1.507548 -1.142892 2.167924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100323 1.0126338 0.9485935 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.433349522125 1.313530873623 -1.833681960349 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.433349522125 1.313530873623 -1.833681960349 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.433349522125 1.313530873623 -1.833681960349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.433349522125 1.313530873623 -1.833681960349 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433556807462 -1.311814431216 -1.835297543912 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.433556807462 -1.311814431216 -1.835297543912 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.433556807462 -1.311814431216 -1.835297543912 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433556807462 -1.311814431216 -1.835297543912 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.957924983365 2.542281959881 -3.385628844434 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 -0.957924983365 2.542281959881 -3.385628844434 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.956257226936 -2.539307111511 -3.387592572243 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 -0.956257226936 -2.539307111511 -3.387592572243 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -3.431683223226 2.169241443096 -0.349265384486 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 O5 Shell 14 SP 3 bf 36 - 39 -3.431683223226 2.169241443096 -0.349265384486 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 O5 Shell 15 SP 1 bf 40 - 43 -3.431683223226 2.169241443096 -0.349265384486 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -3.431683223226 2.169241443096 -0.349265384486 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -3.432186157050 -2.169242457443 -0.352654721689 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 O6 Shell 18 SP 3 bf 51 - 54 -3.432186157050 -2.169242457443 -0.352654721689 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 O6 Shell 19 SP 1 bf 55 - 58 -3.432186157050 -2.169242457443 -0.352654721689 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -3.432186157050 -2.169242457443 -0.352654721689 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -4.543390399969 -0.000814543959 0.791299194265 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -4.543390399969 -0.000814543959 0.791299194265 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -4.543390399969 -0.000814543959 0.791299194265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -4.543390399969 -0.000814543959 0.791299194265 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -6.590774324320 -0.000395420603 0.454504058142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -6.590774324320 -0.000395420603 0.454504058142 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.157117339298 -0.002540279846 2.831185686875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.157117339298 -0.002540279846 2.831185686875 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.255326990468 2.578450182665 0.148469487168 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.255326990468 2.578450182665 0.148469487168 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.255326990468 2.578450182665 0.148469487168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.255326990468 2.578450182665 0.148469487168 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.986026168007 1.331348116036 -1.373196822206 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.986026168007 1.331348116036 -1.373196822206 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.986026168007 1.331348116036 -1.373196822206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.986026168007 1.331348116036 -1.373196822206 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.987028420762 -1.328857495901 -1.374041813246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.987028420762 -1.328857495901 -1.374041813246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.987028420762 -1.328857495901 -1.374041813246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.987028420762 -1.328857495901 -1.374041813246 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.257936529673 -2.578702214870 0.147099851462 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.257936529673 -2.578702214870 0.147099851462 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.257936529673 -2.578702214870 0.147099851462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.257936529673 -2.578702214870 0.147099851462 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497931217299 -1.473644682718 2.676723819143 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.497931217299 -1.473644682718 2.676723819143 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.497931217299 -1.473644682718 2.676723819143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497931217299 -1.473644682718 2.676723819143 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.497744249229 1.470987256651 2.677775584017 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.497744249229 1.470987256651 2.677775584017 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.497744249229 1.470987256651 2.677775584017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.497744249229 1.470987256651 2.677775584017 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 2.055490663889 4.619692648359 -0.021663992767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 2.055490663889 4.619692648359 -0.021663992767 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.005053672423 2.353635737188 -2.838136633324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.005053672423 2.353635737188 -2.838136633324 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 5.006802498287 -2.349355263939 -2.839721962372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 5.006802498287 -2.349355263939 -2.839721962372 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.059310797462 -4.619880788730 -0.025195550759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.059310797462 -4.619880788730 -0.025195550759 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.341679719065 -2.238507176710 3.239802302425 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.341679719065 -2.238507176710 3.239802302425 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.850311760750 2.156036581843 4.096756329618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.850311760750 2.156036581843 4.096756329618 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.341293948195 2.235201406295 3.243371352583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.341293948195 2.235201406295 3.243371352583 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.848852115288 -2.159752539319 4.096781897612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.848852115288 -2.159752539319 4.096781897612 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5189039150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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) = -500.488668921 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.17686 -19.17681 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18642 -10.18038 -10.18021 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82909 -0.76590 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60400 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44103 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -0.34880 Alpha occ. eigenvalues -- -0.32859 -0.31943 -0.31708 -0.28627 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01016 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16396 0.17143 0.17763 0.19271 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23611 0.24271 0.24910 Alpha virt. eigenvalues -- 0.30438 0.31363 0.32661 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47399 0.47797 0.49141 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54785 0.54866 0.56890 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61334 0.61822 0.63629 0.66309 Alpha virt. eigenvalues -- 0.67862 0.71285 0.72292 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77537 0.79575 0.79877 0.81072 0.82846 Alpha virt. eigenvalues -- 0.84206 0.85444 0.86452 0.88059 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94031 0.95120 1.00795 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02720 1.09207 1.09919 1.11415 1.14915 Alpha virt. eigenvalues -- 1.15185 1.18935 1.20406 1.25128 1.26438 Alpha virt. eigenvalues -- 1.36723 1.37045 1.39829 1.42705 1.43217 Alpha virt. eigenvalues -- 1.43859 1.47571 1.49197 1.52644 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66117 1.72045 1.72348 1.75840 Alpha virt. eigenvalues -- 1.77084 1.79419 1.85996 1.87773 1.88530 Alpha virt. eigenvalues -- 1.90842 1.93558 1.95823 1.97654 1.97834 Alpha virt. eigenvalues -- 1.98096 2.00053 2.01933 2.04169 2.08890 Alpha virt. eigenvalues -- 2.12021 2.14082 2.16015 2.23013 2.25486 Alpha virt. eigenvalues -- 2.26196 2.27995 2.29191 2.30959 2.31855 Alpha virt. eigenvalues -- 2.37112 2.40151 2.43428 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48411 2.52223 2.54535 2.59884 2.62741 Alpha virt. eigenvalues -- 2.64516 2.67566 2.69294 2.69441 2.73615 Alpha virt. eigenvalues -- 2.76592 2.80378 2.86680 2.87997 2.94457 Alpha virt. eigenvalues -- 3.10570 3.13120 4.00616 4.10564 4.12766 Alpha virt. eigenvalues -- 4.25207 4.26810 4.36204 4.37017 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17686 -19.17681 -10.29229 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.70413 -0.70027 2 2S 0.00005 0.00031 -0.00038 0.03471 -0.03550 3 2PX 0.00005 -0.00026 -0.00006 -0.00041 0.00036 4 2PY 0.00001 0.00015 0.00014 0.00024 0.00010 5 2PZ -0.00004 0.00020 0.00002 0.00061 -0.00066 6 3S 0.00036 -0.00223 0.00089 -0.00722 0.01897 7 3PX -0.00043 0.00102 -0.00066 -0.00005 -0.00024 8 3PY -0.00003 -0.00064 -0.00057 -0.00046 -0.00480 9 3PZ 0.00046 -0.00085 0.00080 -0.00081 0.00264 10 4XX -0.00004 0.00012 0.00007 -0.00641 0.00609 11 4YY -0.00011 0.00010 -0.00003 -0.00646 0.00588 12 4ZZ -0.00004 0.00005 -0.00003 -0.00636 0.00602 13 4XY -0.00002 -0.00008 0.00004 -0.00009 -0.00002 14 4XZ 0.00002 -0.00007 -0.00018 -0.00019 0.00019 15 4YZ 0.00002 0.00007 0.00000 -0.00007 0.00001 16 2 C 1S 0.00001 -0.00001 -0.00012 0.69993 0.70447 17 2S 0.00030 0.00007 -0.00038 0.03449 0.03571 18 2PX -0.00026 0.00003 -0.00006 -0.00041 -0.00036 19 2PY -0.00015 -0.00003 -0.00014 -0.00024 0.00010 20 2PZ 0.00021 -0.00002 0.00002 0.00060 0.00067 21 3S -0.00225 0.00018 0.00089 -0.00709 -0.01900 22 3PX 0.00105 -0.00035 -0.00066 -0.00005 0.00024 23 3PY 0.00064 0.00008 0.00057 0.00049 -0.00480 24 3PZ -0.00088 0.00039 0.00081 -0.00079 -0.00265 25 4XX 0.00012 -0.00003 0.00007 -0.00637 -0.00613 26 4YY 0.00011 -0.00010 -0.00003 -0.00643 -0.00591 27 4ZZ 0.00006 -0.00003 -0.00003 -0.00633 -0.00606 28 4XY 0.00008 0.00003 -0.00004 0.00009 -0.00002 29 4XZ -0.00007 0.00001 -0.00018 -0.00019 -0.00019 30 4YZ -0.00007 -0.00003 0.00000 0.00007 0.00001 31 3 H 1S 0.00005 0.00011 0.00006 -0.00026 0.00012 32 2S 0.00011 0.00004 0.00039 0.00140 -0.00070 33 4 H 1S 0.00010 0.00006 0.00006 -0.00026 -0.00012 34 2S 0.00003 0.00012 0.00039 0.00139 0.00071 35 5 O 1S -0.03967 0.99191 -0.00007 -0.00003 0.00014 36 2S -0.00096 0.02572 0.00001 0.00009 0.00035 37 2PX -0.00001 0.00026 0.00009 -0.00008 0.00006 38 2PY 0.00006 -0.00088 0.00000 -0.00004 -0.00003 39 2PZ 0.00002 -0.00010 -0.00006 0.00006 -0.00002 40 3S -0.00072 0.01318 0.00114 0.00002 -0.00351 41 3PX -0.00012 0.00035 -0.00053 0.00028 -0.00045 42 3PY -0.00008 -0.00038 0.00039 0.00072 0.00031 43 3PZ 0.00001 -0.00015 0.00039 -0.00014 -0.00008 44 4XX 0.00035 -0.00821 -0.00010 -0.00015 0.00038 45 4YY 0.00029 -0.00830 -0.00050 -0.00004 0.00038 46 4ZZ 0.00035 -0.00822 -0.00002 -0.00008 0.00034 47 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 48 4XZ 0.00002 0.00004 0.00020 0.00032 -0.00037 49 4YZ 0.00000 0.00002 0.00020 -0.00004 0.00013 50 6 O 1S 0.99191 0.03969 -0.00007 -0.00003 -0.00014 51 2S 0.02571 0.00109 0.00001 0.00009 -0.00035 52 2PX 0.00026 0.00001 0.00009 -0.00008 -0.00006 53 2PY 0.00088 0.00001 0.00000 0.00004 -0.00003 54 2PZ -0.00010 0.00001 -0.00006 0.00006 0.00002 55 3S 0.01319 0.00034 0.00114 -0.00001 0.00351 56 3PX 0.00036 -0.00009 -0.00053 0.00028 0.00045 57 3PY 0.00038 0.00011 -0.00039 -0.00072 0.00031 58 3PZ -0.00015 0.00000 0.00039 -0.00014 0.00008 59 4XX -0.00821 -0.00030 -0.00010 -0.00015 -0.00038 60 4YY -0.00829 -0.00037 -0.00050 -0.00004 -0.00038 61 4ZZ -0.00822 -0.00031 -0.00002 -0.00008 -0.00034 62 4XY 0.00001 -0.00001 0.00016 -0.00009 -0.00017 63 4XZ 0.00004 0.00002 0.00020 0.00032 0.00038 64 4YZ -0.00002 0.00000 -0.00020 0.00004 0.00013 65 7 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 66 2S 0.00024 0.00026 0.04864 -0.00058 0.00000 67 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 68 2PY -0.00031 0.00029 0.00000 0.00000 0.00008 69 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 70 3S -0.00194 -0.00210 -0.01350 0.00274 0.00001 71 3PX -0.00029 -0.00031 -0.00060 0.00136 0.00000 72 3PY 0.00084 -0.00077 0.00000 0.00000 0.00025 73 3PZ 0.00039 0.00043 -0.00001 -0.00099 0.00000 74 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 75 4YY 0.00026 0.00029 -0.00875 0.00003 0.00000 76 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 77 4XY -0.00010 0.00009 0.00000 0.00000 -0.00002 78 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 79 4YZ 0.00012 -0.00011 0.00000 0.00000 0.00003 80 8 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 81 2S 0.00009 0.00010 0.00240 0.00015 0.00000 82 9 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 83 2S 0.00011 0.00012 0.00276 -0.00005 0.00000 84 10 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 85 2S 0.00004 -0.00014 0.00012 -0.00041 0.00085 86 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 87 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 88 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 89 3S -0.00045 0.00106 -0.00079 0.00150 -0.00368 90 3PX 0.00010 0.00009 0.00019 -0.00091 0.00076 91 3PY 0.00024 -0.00042 0.00067 -0.00037 0.00137 92 3PZ -0.00017 -0.00016 -0.00037 0.00000 0.00002 93 4XX 0.00000 0.00003 0.00004 -0.00005 0.00013 94 4YY 0.00000 -0.00002 0.00004 -0.00020 0.00028 95 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 96 4XY -0.00001 -0.00002 -0.00002 0.00007 -0.00010 97 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 98 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 99 11 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 100 2S -0.00003 0.00011 -0.00007 -0.00010 0.00006 101 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 102 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 103 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 104 3S 0.00044 -0.00108 0.00019 0.00040 0.00110 105 3PX -0.00019 0.00042 -0.00024 0.00002 -0.00054 106 3PY -0.00025 0.00009 -0.00025 0.00018 -0.00035 107 3PZ 0.00016 -0.00023 0.00019 -0.00007 0.00056 108 4XX 0.00000 0.00001 -0.00001 -0.00006 0.00003 109 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00005 110 4ZZ 0.00000 0.00004 -0.00003 -0.00007 0.00004 111 4XY 0.00001 0.00000 0.00001 -0.00002 0.00001 112 4XZ 0.00000 0.00002 -0.00002 0.00000 0.00001 113 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00006 114 12 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 115 2S 0.00011 -0.00002 -0.00007 -0.00010 -0.00006 116 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 117 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 118 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 119 3S -0.00112 0.00035 0.00019 0.00041 -0.00110 120 3PX 0.00044 -0.00016 -0.00024 0.00002 0.00054 121 3PY -0.00011 0.00025 0.00025 -0.00017 -0.00035 122 3PZ -0.00025 0.00014 0.00019 -0.00007 -0.00056 123 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 124 4YY 0.00002 0.00000 -0.00003 -0.00006 -0.00005 125 4ZZ 0.00004 0.00000 -0.00003 -0.00007 -0.00004 126 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 127 4XZ 0.00002 0.00000 -0.00002 0.00000 -0.00001 128 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 129 13 C 1S -0.00002 0.00001 0.00004 -0.00011 -0.00023 130 2S -0.00015 0.00003 0.00012 -0.00041 -0.00085 131 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 132 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 133 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 134 3S 0.00109 -0.00036 -0.00079 0.00147 0.00369 135 3PX 0.00008 0.00010 0.00019 -0.00090 -0.00076 136 3PY 0.00044 -0.00021 -0.00067 0.00036 0.00137 137 3PZ -0.00015 -0.00018 -0.00037 0.00000 -0.00002 138 4XX 0.00003 0.00000 0.00004 -0.00005 -0.00013 139 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 140 4ZZ -0.00001 0.00001 0.00003 -0.00012 -0.00020 141 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 142 4XZ -0.00001 0.00001 0.00003 0.00009 0.00012 143 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 144 14 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 145 2S -0.00002 -0.00006 -0.00005 -0.00012 -0.00029 146 2PX -0.00002 0.00002 0.00006 0.00013 0.00015 147 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00001 148 2PZ -0.00003 0.00000 0.00000 0.00020 0.00028 149 3S -0.00004 0.00049 0.00051 -0.00023 0.00029 150 3PX -0.00011 -0.00006 -0.00001 -0.00053 -0.00141 151 3PY -0.00019 0.00007 -0.00001 0.00019 0.00084 152 3PZ 0.00039 -0.00024 -0.00041 -0.00027 -0.00057 153 4XX 0.00002 -0.00002 -0.00003 -0.00006 -0.00011 154 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 155 4ZZ -0.00002 -0.00002 0.00002 -0.00011 -0.00016 156 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 157 4XZ 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 158 4YZ 0.00000 -0.00001 0.00001 0.00004 -0.00003 159 15 C 1S -0.00001 0.00000 -0.00002 -0.00010 0.00014 160 2S -0.00005 -0.00002 -0.00005 -0.00012 0.00029 161 2PX 0.00002 -0.00002 0.00006 0.00013 -0.00015 162 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 163 2PZ 0.00000 -0.00003 0.00000 0.00021 -0.00027 164 3S 0.00049 0.00000 0.00051 -0.00023 -0.00029 165 3PX -0.00005 -0.00011 -0.00002 -0.00054 0.00141 166 3PY -0.00008 0.00018 0.00001 -0.00019 0.00084 167 3PZ -0.00028 0.00037 -0.00041 -0.00027 0.00056 168 4XX -0.00002 0.00002 -0.00003 -0.00006 0.00011 169 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 170 4ZZ -0.00001 -0.00002 0.00002 -0.00011 0.00016 171 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 172 4XZ -0.00001 0.00003 -0.00003 -0.00001 0.00003 173 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 174 16 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 175 2S -0.00006 0.00008 -0.00025 -0.00007 -0.00001 176 17 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 177 2S 0.00008 -0.00006 0.00012 -0.00020 0.00028 178 18 H 1S 0.00001 0.00001 0.00003 0.00001 -0.00001 179 2S -0.00007 0.00008 0.00012 -0.00020 -0.00028 180 19 H 1S -0.00001 0.00000 -0.00002 -0.00006 -0.00005 181 2S 0.00009 -0.00005 -0.00025 -0.00007 0.00000 182 20 H 1S 0.00009 -0.00003 -0.00007 -0.00004 -0.00018 183 2S -0.00044 -0.00003 0.00010 -0.00027 -0.00023 184 21 H 1S 0.00000 -0.00003 0.00001 0.00005 -0.00013 185 2S 0.00007 -0.00011 0.00012 0.00049 -0.00082 186 22 H 1S -0.00004 0.00009 -0.00007 -0.00004 0.00018 187 2S 0.00001 -0.00045 0.00010 -0.00027 0.00023 188 23 H 1S -0.00003 0.00000 0.00001 0.00005 0.00013 189 2S -0.00011 0.00006 0.00012 0.00049 0.00083 6 7 8 9 10 O O O O O Eigenvalues -- -10.18645 -10.18642 -10.18038 -10.18021 -10.16937 1 1 C 1S -0.00022 -0.00003 0.00002 -0.00002 0.00002 2 2S -0.00140 -0.00009 -0.00012 -0.00039 -0.00005 3 2PX -0.00022 -0.00002 -0.00004 -0.00004 -0.00014 4 2PY -0.00007 0.00007 0.00016 -0.00001 0.00000 5 2PZ -0.00007 -0.00001 -0.00015 -0.00021 -0.00001 6 3S 0.00951 -0.00101 0.00011 0.00368 -0.00012 7 3PX 0.00104 0.00016 -0.00029 -0.00112 0.00076 8 3PY -0.00164 0.00125 -0.00042 -0.00202 -0.00015 9 3PZ 0.00320 -0.00051 0.00072 0.00245 -0.00035 10 4XX -0.00005 -0.00001 -0.00011 -0.00012 -0.00014 11 4YY -0.00029 -0.00006 -0.00008 -0.00005 -0.00006 12 4ZZ -0.00028 -0.00006 -0.00008 -0.00013 -0.00013 13 4XY -0.00002 0.00008 -0.00002 -0.00005 0.00006 14 4XZ 0.00005 0.00005 -0.00005 -0.00010 0.00008 15 4YZ -0.00002 0.00007 0.00006 -0.00004 -0.00006 16 2 C 1S 0.00014 -0.00017 0.00002 0.00002 0.00002 17 2S 0.00098 -0.00100 -0.00015 0.00038 -0.00004 18 2PX 0.00015 -0.00016 -0.00004 0.00004 -0.00015 19 2PY -0.00010 -0.00001 -0.00016 -0.00002 0.00001 20 2PZ 0.00005 -0.00005 -0.00016 0.00020 0.00000 21 3S -0.00774 0.00560 0.00037 -0.00366 -0.00017 22 3PX -0.00066 0.00081 -0.00037 0.00110 0.00084 23 3PY -0.00205 0.00016 0.00056 -0.00199 0.00015 24 3PZ -0.00272 0.00175 0.00089 -0.00239 -0.00042 25 4XX 0.00003 -0.00004 -0.00012 0.00011 -0.00015 26 4YY 0.00018 -0.00024 -0.00008 0.00005 -0.00006 27 4ZZ 0.00017 -0.00023 -0.00009 0.00012 -0.00013 28 4XY -0.00007 -0.00005 0.00002 -0.00005 -0.00006 29 4XZ 0.00000 0.00007 -0.00006 0.00009 0.00008 30 4YZ -0.00006 -0.00004 -0.00005 -0.00004 0.00006 31 3 H 1S -0.00026 -0.00005 0.00008 0.00015 -0.00010 32 2S 0.00027 -0.00040 0.00053 0.00120 -0.00006 33 4 H 1S 0.00015 -0.00021 0.00009 -0.00014 -0.00011 34 2S -0.00047 -0.00012 0.00062 -0.00116 -0.00007 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0.000000 0.006078 -0.051760 0.367126 19 H -0.000038 0.000000 0.000009 0.000136 0.007378 -0.042413 20 H -0.000291 0.000259 -0.001807 0.001384 0.001075 0.003489 21 H -0.000013 -0.000002 0.000088 -0.039440 -0.005872 0.001692 22 H -0.000291 0.000258 -0.001799 -0.033818 0.003497 0.001072 23 H -0.000014 -0.000002 0.000088 0.002388 0.001684 -0.005852 13 14 15 16 17 18 1 C -0.006318 -0.014398 -0.004157 -0.008919 0.000630 -0.000074 2 C 0.109593 -0.004087 -0.014436 0.001102 -0.000075 0.000632 3 H 0.001042 0.000285 0.000464 -0.000384 0.000299 0.000020 4 H -0.018595 0.000457 0.000286 -0.000034 0.000020 0.000297 5 O -0.000388 0.000318 -0.004487 0.000524 -0.000014 0.000001 6 O -0.010773 -0.004490 0.000321 -0.000011 0.000001 -0.000014 7 C 0.000260 -0.000450 -0.000447 -0.000038 0.000000 0.000000 8 H -0.000074 0.000065 0.000065 0.000000 0.000000 0.000000 9 H 0.000714 0.000525 0.000520 0.000009 0.000000 0.000000 10 C -0.022713 -0.033010 0.374460 0.361916 -0.052132 0.006078 11 C -0.043960 -0.031229 -0.023510 -0.042418 0.367138 -0.051760 12 C 0.553525 -0.023524 -0.031232 0.007381 -0.051743 0.367126 13 C 4.999152 0.374495 -0.033031 0.000137 0.006077 -0.052123 14 C 0.374495 5.060541 0.333671 0.005214 -0.000155 0.005698 15 C -0.033031 0.333671 5.060593 -0.051196 0.005698 -0.000156 16 H 0.000137 0.005214 -0.051196 0.613626 -0.007994 -0.000145 17 H 0.006077 -0.000155 0.005698 -0.007994 0.624212 -0.007409 18 H -0.052123 0.005698 -0.000156 -0.000145 -0.007409 0.624225 19 H 0.361914 -0.051198 0.005214 -0.000004 -0.000145 -0.007996 20 H -0.033827 0.352738 -0.027663 -0.000156 0.000017 -0.000199 21 H 0.002378 -0.034057 0.375809 -0.000655 -0.000050 -0.000001 22 H 0.001393 -0.027665 0.352760 -0.000669 -0.000199 0.000017 23 H -0.039427 0.375821 -0.034066 -0.000112 -0.000001 -0.000050 19 20 21 22 23 1 C 0.001096 0.000551 0.002067 -0.010488 0.000341 2 C -0.008889 -0.010520 0.000341 0.000554 0.002063 3 H -0.000033 -0.000050 -0.000059 0.000522 0.000003 4 H -0.000376 0.000522 0.000003 -0.000050 -0.000059 5 O -0.000011 0.000124 0.000029 0.013065 -0.000028 6 O 0.000522 0.013075 -0.000028 0.000123 0.000029 7 C -0.000038 -0.000291 -0.000013 -0.000291 -0.000014 8 H 0.000000 0.000259 -0.000002 0.000258 -0.000002 9 H 0.000009 -0.001807 0.000088 -0.001799 0.000088 10 C 0.000136 0.001384 -0.039440 -0.033818 0.002388 11 C 0.007378 0.001075 -0.005872 0.003497 0.001684 12 C -0.042413 0.003489 0.001692 0.001072 -0.005852 13 C 0.361914 -0.033827 0.002378 0.001393 -0.039427 14 C -0.051198 0.352738 -0.034057 -0.027665 0.375821 15 C 0.005214 -0.027663 0.375809 0.352760 -0.034066 16 H -0.000004 -0.000156 -0.000655 -0.000669 -0.000112 17 H -0.000145 0.000017 -0.000050 -0.000199 -0.000001 18 H -0.007996 -0.000199 -0.000001 0.000017 -0.000050 19 H 0.613627 -0.000664 -0.000112 -0.000156 -0.000657 20 H -0.000664 0.605993 0.004406 -0.012404 -0.042588 21 H -0.000112 0.004406 0.602087 -0.042554 -0.012443 22 H -0.000156 -0.012404 -0.042554 0.605891 0.004401 23 H -0.000657 -0.042588 -0.012443 0.004401 0.602112 Mulliken charges: 1 1 C 0.074704 2 C 0.074814 3 H 0.168149 4 H 0.168157 5 O -0.473995 6 O -0.473900 7 C 0.199138 8 H 0.150545 9 H 0.140553 10 C -0.149476 11 C -0.110644 12 C -0.110653 13 C -0.149450 14 C -0.285565 15 C -0.285485 16 H 0.122825 17 H 0.115825 18 H 0.115832 19 H 0.122795 20 H 0.146536 21 H 0.146386 22 H 0.146539 23 H 0.146369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242853 2 C 0.242971 5 O -0.473995 6 O -0.473900 7 C 0.490237 10 C -0.026651 11 C 0.005181 12 C 0.005179 13 C -0.026656 14 C 0.007340 15 C 0.007441 Electronic spatial extent (au): = 1462.9786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2909 Y= -0.0003 Z= -0.2501 Tot= 0.3836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0623 YY= -66.2578 ZZ= -61.0975 XY= 0.0006 XZ= -2.5917 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5898 YY= -1.7853 ZZ= 3.3750 XY= 0.0006 XZ= -2.5917 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3401 YYY= 0.0062 ZZZ= -4.5925 XYY= 4.5859 XXY= -0.0057 XXZ= 2.3263 XZZ= -4.2922 YZZ= -0.0023 YYZ= -4.6283 XYZ= 0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4544 YYYY= -454.0244 ZZZZ= -400.8222 XXXY= 0.0106 XXXZ= -25.2396 YYYX= -0.0050 YYYZ= -0.0026 ZZZX= 1.4224 ZZZY= 0.0111 XXYY= -270.3303 XXZZ= -230.4751 YYZZ= -137.0198 XXYZ= -0.0151 YYXZ= -2.4748 ZZXY= -0.0044 N-N= 6.505189039150D+02 E-N=-2.466006144255D+03 KE= 4.958565688503D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176856 29.026247 2 O -19.176806 29.026256 3 O -10.292289 15.888378 4 O -10.238599 15.880973 5 O -10.238018 15.892083 6 O -10.186446 15.889306 7 O -10.186417 15.885206 8 O -10.180382 15.882774 9 O -10.180206 15.889171 10 O -10.169365 15.876092 11 O -10.168862 15.885782 12 O -1.107164 2.296513 13 O -1.013190 2.785730 14 O -0.829088 1.400543 15 O -0.765902 1.721663 16 O -0.733699 1.473736 17 O -0.728682 1.513931 18 O -0.643749 1.895222 19 O -0.614525 1.756496 20 O -0.603999 1.457265 21 O -0.584678 1.408545 22 O -0.532367 1.336022 23 O -0.511533 1.178938 24 O -0.494182 0.996090 25 O -0.470197 1.352456 26 O -0.446698 1.573942 27 O -0.443562 1.141539 28 O -0.441033 1.575161 29 O -0.405579 1.357402 30 O -0.397905 1.212946 31 O -0.389640 1.718684 32 O -0.384151 1.292486 33 O -0.373288 1.575365 34 O -0.355252 2.366024 35 O -0.348803 1.413839 36 O -0.328592 1.797294 37 O -0.319429 1.470068 38 O -0.317081 1.391369 39 O -0.286266 1.368511 40 O -0.198014 1.279551 41 O -0.185598 1.798683 42 V -0.006978 1.479589 43 V 0.010159 1.673826 44 V 0.083777 0.940003 45 V 0.112324 0.984412 46 V 0.119128 1.769844 47 V 0.122472 1.842541 48 V 0.123153 1.000783 49 V 0.135170 1.073300 50 V 0.144238 1.535272 51 V 0.145256 1.041199 52 V 0.163955 1.653459 53 V 0.171433 1.388076 54 V 0.177632 1.367950 55 V 0.192714 1.270927 56 V 0.197775 2.353730 57 V 0.202998 1.219568 58 V 0.228869 1.314339 59 V 0.236106 1.143476 60 V 0.242713 1.412513 61 V 0.249100 1.439818 62 V 0.304383 1.683501 63 V 0.313625 1.479590 64 V 0.326608 1.752203 65 V 0.370112 2.525675 66 V 0.432154 1.929455 67 V 0.473993 1.814370 68 V 0.477974 1.842696 69 V 0.491406 1.615949 70 V 0.508296 2.036045 71 V 0.523159 2.095732 72 V 0.546515 2.522275 73 V 0.547852 1.755868 74 V 0.548660 2.108490 75 V 0.568904 2.371686 76 V 0.579345 2.171853 77 V 0.607427 2.323756 78 V 0.613340 1.950891 79 V 0.618225 1.942439 80 V 0.636290 2.359002 81 V 0.663086 2.521720 82 V 0.678616 2.531931 83 V 0.712852 2.399441 84 V 0.722920 2.418551 85 V 0.740942 2.512559 86 V 0.751911 2.579572 87 V 0.775373 2.174768 88 V 0.795747 2.393449 89 V 0.798770 2.614770 90 V 0.810717 2.533055 91 V 0.828458 2.500720 92 V 0.842060 2.285901 93 V 0.854436 2.766110 94 V 0.864516 2.706251 95 V 0.880593 2.597086 96 V 0.884437 2.489899 97 V 0.885201 2.709991 98 V 0.887088 2.868656 99 V 0.898057 2.577258 100 V 0.913850 2.700589 101 V 0.937169 2.656633 102 V 0.940305 2.589487 103 V 0.951204 2.714489 104 V 1.007947 2.256467 105 V 1.014390 2.336391 106 V 1.022955 2.836013 107 V 1.027205 2.464866 108 V 1.092072 3.076039 109 V 1.099185 2.654875 110 V 1.114148 2.823352 111 V 1.149147 2.615831 112 V 1.151846 2.999706 113 V 1.189354 2.470526 114 V 1.204060 2.548263 115 V 1.251278 2.394727 116 V 1.264376 2.522491 117 V 1.367232 2.620090 118 V 1.370455 2.851580 119 V 1.398291 2.557446 120 V 1.427049 2.655211 121 V 1.432171 2.569768 122 V 1.438585 2.643702 123 V 1.475708 2.604509 124 V 1.491970 2.727274 125 V 1.526438 2.731850 126 V 1.585304 2.729214 127 V 1.640000 2.848113 128 V 1.661172 2.868028 129 V 1.720449 2.847084 130 V 1.723475 2.956651 131 V 1.758401 2.889936 132 V 1.770845 3.084057 133 V 1.794188 3.089704 134 V 1.859958 3.080223 135 V 1.877732 3.222963 136 V 1.885303 3.368809 137 V 1.908422 3.243946 138 V 1.935576 3.247671 139 V 1.958228 3.419064 140 V 1.976537 3.549357 141 V 1.978344 3.693077 142 V 1.980956 3.558259 143 V 2.000533 3.502214 144 V 2.019332 3.667275 145 V 2.041690 3.521040 146 V 2.088895 3.490815 147 V 2.120213 3.689754 148 V 2.140819 3.517840 149 V 2.160152 3.640605 150 V 2.230132 3.506061 151 V 2.254858 3.549669 152 V 2.261958 3.557703 153 V 2.279951 3.600186 154 V 2.291906 3.680595 155 V 2.309593 3.816929 156 V 2.318550 3.601965 157 V 2.371123 3.779070 158 V 2.401508 3.845006 159 V 2.434284 3.874824 160 V 2.448080 3.771346 161 V 2.451436 3.854225 162 V 2.484106 3.927559 163 V 2.522235 3.909242 164 V 2.545354 4.007346 165 V 2.598844 4.362432 166 V 2.627410 4.427998 167 V 2.645163 4.262221 168 V 2.675656 4.223157 169 V 2.692939 4.304468 170 V 2.694412 4.368926 171 V 2.736146 4.291540 172 V 2.765917 4.302981 173 V 2.803777 4.577421 174 V 2.866799 4.485722 175 V 2.879965 4.651956 176 V 2.944569 4.768154 177 V 3.105696 4.916707 178 V 3.131205 4.838640 179 V 4.006158 10.862220 180 V 4.105638 10.794579 181 V 4.127662 10.147699 182 V 4.252072 10.394772 183 V 4.268097 10.250305 184 V 4.362040 10.479250 185 V 4.370173 10.258679 186 V 4.448556 10.340533 187 V 4.489347 10.367767 188 V 4.649642 10.705450 189 V 4.874337 11.551827 Total kinetic energy from orbitals= 4.958565688503D+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 0.000002329 0.000011467 0.000003988 2 6 0.000009207 -0.000026231 -0.000024902 3 1 -0.000023590 -0.000005263 0.000009208 4 1 -0.000004834 0.000000433 -0.000004112 5 8 0.000006293 0.000020710 -0.000010428 6 8 -0.000019524 0.000027282 0.000016073 7 6 -0.000018506 -0.000019282 0.000000194 8 1 0.000000311 -0.000000007 0.000000046 9 1 0.000006337 -0.000007743 0.000016603 10 6 0.000019193 -0.000010786 0.000005205 11 6 -0.000007974 -0.000006145 -0.000017896 12 6 -0.000007005 0.000018496 0.000000811 13 6 0.000033491 -0.000002224 -0.000004099 14 6 0.000012114 -0.000007940 -0.000021593 15 6 -0.000008152 0.000014227 0.000011990 16 1 -0.000000551 -0.000000105 0.000000352 17 1 -0.000000299 0.000000324 0.000000741 18 1 -0.000003742 0.000002244 0.000003470 19 1 -0.000001661 -0.000001138 0.000008410 20 1 -0.000003275 -0.000014159 0.000001438 21 1 0.000004347 -0.000003594 0.000001703 22 1 0.000011214 0.000014140 0.000009137 23 1 -0.000005723 -0.000004706 -0.000006341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033491 RMS 0.000011871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017140 RMS 0.000005387 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00909 0.01279 0.01639 0.02086 0.02165 Eigenvalues --- 0.02270 0.02428 0.02733 0.02960 0.03316 Eigenvalues --- 0.03344 0.03384 0.03829 0.04028 0.04279 Eigenvalues --- 0.04381 0.04797 0.04983 0.05216 0.05418 Eigenvalues --- 0.05848 0.05946 0.06424 0.06511 0.07024 Eigenvalues --- 0.07115 0.07254 0.07353 0.07591 0.07717 Eigenvalues --- 0.09580 0.09659 0.10678 0.11660 0.13012 Eigenvalues --- 0.14158 0.14567 0.15330 0.15627 0.18391 Eigenvalues --- 0.20414 0.25154 0.28039 0.28106 0.30463 Eigenvalues --- 0.32243 0.32902 0.33805 0.33806 0.33905 Eigenvalues --- 0.34920 0.34920 0.35010 0.35010 0.36246 Eigenvalues --- 0.36324 0.36328 0.38786 0.42302 0.42335 Eigenvalues --- 0.42838 0.45071 0.47149 RFO step: Lambda=-7.05383751D-08 EMin= 9.08504724D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009517 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 -0.00001 0.00000 -0.00003 -0.00003 2.62532 R2 2.03578 0.00000 0.00000 0.00000 0.00000 2.03578 R3 2.63231 0.00000 0.00000 -0.00001 -0.00001 2.63230 R4 4.37439 -0.00001 0.00000 -0.00023 -0.00023 4.37416 R5 2.03572 0.00000 0.00000 0.00001 0.00001 2.03574 R6 2.63210 0.00001 0.00000 0.00001 0.00001 2.63211 R7 4.37745 -0.00001 0.00000 -0.00037 -0.00037 4.37708 R8 2.69183 -0.00001 0.00000 -0.00002 -0.00002 2.69180 R9 2.69174 0.00001 0.00000 0.00004 0.00004 2.69178 R10 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 R11 2.07614 0.00001 0.00000 0.00003 0.00003 2.07617 R12 4.44118 -0.00001 0.00000 -0.00027 -0.00027 4.44091 R13 4.44273 -0.00001 0.00000 -0.00038 -0.00038 4.44236 R14 2.62032 0.00002 0.00000 0.00005 0.00005 2.62037 R15 2.86318 0.00001 0.00000 0.00002 0.00002 2.86320 R16 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R17 2.66021 0.00001 0.00000 0.00004 0.00004 2.66025 R18 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R19 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R20 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R21 2.86317 -0.00001 0.00000 -0.00003 -0.00003 2.86314 R22 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05804 R23 2.94463 -0.00001 0.00000 -0.00010 -0.00010 2.94454 R24 2.07032 -0.00001 0.00000 -0.00003 -0.00003 2.07029 R25 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R26 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R27 2.07026 0.00000 0.00000 0.00001 0.00001 2.07028 A1 2.21821 0.00000 0.00000 0.00003 0.00003 2.21825 A2 1.90220 0.00000 0.00000 -0.00003 -0.00003 1.90217 A3 1.86451 0.00001 0.00000 0.00005 0.00005 1.86456 A4 1.99432 0.00000 0.00000 0.00005 0.00005 1.99437 A5 1.54477 -0.00001 0.00000 -0.00016 -0.00016 1.54461 A6 1.86568 0.00000 0.00000 0.00002 0.00002 1.86570 A7 2.21859 0.00000 0.00000 0.00002 0.00002 2.21861 A8 1.90231 0.00001 0.00000 0.00004 0.00004 1.90235 A9 1.86405 0.00000 0.00000 -0.00001 -0.00001 1.86403 A10 1.99450 0.00000 0.00000 0.00007 0.00007 1.99457 A11 1.54389 0.00000 0.00000 -0.00001 -0.00001 1.54388 A12 1.86603 -0.00001 0.00000 -0.00021 -0.00021 1.86582 A13 1.86544 0.00001 0.00000 0.00003 0.00003 1.86547 A14 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86545 A15 1.87430 -0.00001 0.00000 -0.00001 -0.00001 1.87429 A16 1.91620 0.00000 0.00000 -0.00003 -0.00003 1.91617 A17 1.91787 0.00001 0.00000 0.00006 0.00006 1.91793 A18 1.91614 0.00000 0.00000 -0.00004 -0.00004 1.91611 A19 1.91781 0.00001 0.00000 0.00007 0.00007 1.91788 A20 1.92098 -0.00001 0.00000 -0.00005 -0.00005 1.92093 A21 1.82416 -0.00001 0.00000 -0.00010 -0.00010 1.82406 A22 1.82403 0.00000 0.00000 0.00001 0.00001 1.82404 A23 1.05546 0.00000 0.00000 -0.00001 -0.00001 1.05545 A24 1.72763 -0.00001 0.00000 -0.00005 -0.00005 1.72758 A25 1.63617 0.00000 0.00000 0.00003 0.00003 1.63619 A26 1.73906 0.00000 0.00000 0.00002 0.00002 1.73907 A27 2.09864 0.00000 0.00000 0.00000 0.00000 2.09865 A28 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A29 2.01637 0.00000 0.00000 0.00000 0.00000 2.01637 A30 2.06732 -0.00001 0.00000 -0.00001 -0.00001 2.06731 A31 2.09942 0.00000 0.00000 0.00001 0.00001 2.09943 A32 2.09055 0.00000 0.00000 0.00000 0.00000 2.09056 A33 2.06753 0.00000 0.00000 -0.00004 -0.00004 2.06750 A34 2.09050 0.00000 0.00000 0.00003 0.00003 2.09053 A35 2.09931 0.00000 0.00000 0.00001 0.00001 2.09933 A36 1.72697 0.00000 0.00000 0.00003 0.00003 1.72700 A37 1.63540 0.00000 0.00000 0.00007 0.00007 1.63547 A38 1.73933 0.00000 0.00000 0.00005 0.00005 1.73938 A39 2.09898 0.00000 0.00000 -0.00005 -0.00005 2.09894 A40 2.08079 0.00000 0.00000 0.00003 0.00003 2.08082 A41 2.01655 0.00000 0.00000 -0.00005 -0.00005 2.01650 A42 1.96740 0.00001 0.00000 0.00008 0.00008 1.96748 A43 1.91088 0.00000 0.00000 0.00011 0.00011 1.91099 A44 1.87965 -0.00001 0.00000 -0.00009 -0.00009 1.87957 A45 1.94904 -0.00001 0.00000 -0.00006 -0.00006 1.94898 A46 1.90731 0.00000 0.00000 -0.00007 -0.00007 1.90723 A47 1.84419 0.00000 0.00000 0.00003 0.00003 1.84422 A48 1.96759 -0.00001 0.00000 -0.00005 -0.00005 1.96754 A49 1.87937 0.00000 0.00000 0.00002 0.00002 1.87939 A50 1.91092 0.00000 0.00000 0.00010 0.00010 1.91102 A51 1.90720 0.00001 0.00000 0.00004 0.00004 1.90724 A52 1.94904 0.00000 0.00000 -0.00007 -0.00007 1.94897 A53 1.84433 0.00000 0.00000 -0.00004 -0.00004 1.84429 A54 2.15597 0.00001 0.00000 -0.00002 -0.00002 2.15595 A55 2.15518 0.00000 0.00000 0.00004 0.00004 2.15522 D1 0.00143 0.00000 0.00000 -0.00011 -0.00011 0.00131 D2 -2.50630 -0.00002 0.00000 -0.00036 -0.00036 -2.50666 D3 1.76670 0.00000 0.00000 -0.00013 -0.00013 1.76657 D4 2.50800 0.00000 0.00000 0.00000 0.00000 2.50801 D5 0.00027 -0.00001 0.00000 -0.00024 -0.00024 0.00003 D6 -2.00991 0.00000 0.00000 -0.00001 -0.00001 -2.00992 D7 -1.76523 0.00000 0.00000 0.00004 0.00004 -1.76519 D8 2.01022 -0.00001 0.00000 -0.00020 -0.00020 2.01002 D9 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 D10 0.09882 0.00001 0.00000 0.00020 0.00020 0.09902 D11 2.69472 0.00001 0.00000 0.00030 0.00030 2.69502 D12 -1.91037 0.00000 0.00000 0.00014 0.00014 -1.91023 D13 0.98656 0.00000 0.00000 -0.00002 -0.00002 0.98654 D14 -1.13270 0.00000 0.00000 -0.00002 -0.00002 -1.13272 D15 3.11382 0.00000 0.00000 -0.00003 -0.00003 3.11379 D16 -1.25610 0.00000 0.00000 -0.00001 -0.00001 -1.25611 D17 2.90782 0.00000 0.00000 -0.00001 -0.00001 2.90781 D18 0.87115 0.00000 0.00000 -0.00002 -0.00002 0.87114 D19 3.02091 0.00000 0.00000 -0.00001 -0.00001 3.02089 D20 0.90165 0.00000 0.00000 -0.00001 -0.00001 0.90163 D21 -1.13502 0.00000 0.00000 -0.00002 -0.00002 -1.13504 D22 -0.09926 0.00001 0.00000 0.00019 0.00019 -0.09907 D23 -2.69623 0.00000 0.00000 0.00000 0.00000 -2.69623 D24 1.90964 0.00000 0.00000 0.00009 0.00009 1.90973 D25 -0.98649 -0.00001 0.00000 -0.00006 -0.00006 -0.98655 D26 1.13284 -0.00001 0.00000 -0.00009 -0.00009 1.13275 D27 -3.11362 -0.00001 0.00000 -0.00012 -0.00012 -3.11373 D28 1.25616 0.00000 0.00000 -0.00005 -0.00005 1.25612 D29 -2.90770 0.00000 0.00000 -0.00007 -0.00007 -2.90777 D30 -0.87097 0.00000 0.00000 -0.00010 -0.00010 -0.87107 D31 -3.02091 -0.00001 0.00000 0.00000 0.00000 -3.02091 D32 -0.90159 -0.00001 0.00000 -0.00002 -0.00002 -0.90161 D33 1.13514 -0.00001 0.00000 -0.00005 -0.00005 1.13509 D34 -0.15849 0.00000 0.00000 -0.00008 -0.00008 -0.15857 D35 -2.24103 0.00000 0.00000 -0.00001 -0.00001 -2.24105 D36 1.92699 0.00000 0.00000 0.00003 0.00003 1.92702 D37 0.15866 0.00000 0.00000 -0.00007 -0.00007 0.15859 D38 2.24123 -0.00001 0.00000 -0.00013 -0.00013 2.24110 D39 -1.92686 -0.00001 0.00000 -0.00018 -0.00018 -1.92704 D40 -1.57606 0.00001 0.00000 -0.00011 -0.00011 -1.57617 D41 -0.48196 0.00000 0.00000 -0.00013 -0.00013 -0.48208 D42 0.48264 0.00000 0.00000 -0.00004 -0.00004 0.48260 D43 1.57675 0.00000 0.00000 -0.00006 -0.00006 1.57669 D44 2.59483 0.00000 0.00000 -0.00007 -0.00007 2.59476 D45 -2.59425 0.00000 0.00000 -0.00009 -0.00009 -2.59434 D46 1.26797 0.00000 0.00000 -0.00015 -0.00015 1.26782 D47 -0.45418 0.00000 0.00000 -0.00021 -0.00021 -0.45439 D48 -1.26762 0.00001 0.00000 0.00024 0.00024 -1.26738 D49 0.45474 0.00000 0.00000 0.00013 0.00013 0.45487 D50 -1.13907 0.00000 0.00000 -0.00001 -0.00001 -1.13908 D51 1.75953 0.00000 0.00000 0.00003 0.00003 1.75956 D52 0.60129 0.00000 0.00000 -0.00001 -0.00001 0.60128 D53 -2.78330 0.00000 0.00000 0.00003 0.00003 -2.78327 D54 -2.99650 0.00000 0.00000 0.00000 0.00000 -2.99649 D55 -0.09790 0.00000 0.00000 0.00005 0.00005 -0.09785 D56 1.22203 -0.00001 0.00000 -0.00007 -0.00007 1.22196 D57 -2.95610 0.00000 0.00000 -0.00003 -0.00003 -2.95613 D58 -0.95895 0.00000 0.00000 -0.00001 -0.00001 -0.95896 D59 -0.56992 0.00000 0.00000 -0.00002 -0.00002 -0.56994 D60 1.53514 0.00000 0.00000 0.00001 0.00001 1.53515 D61 -2.75090 0.00000 0.00000 0.00003 0.00003 -2.75087 D62 3.01182 0.00000 0.00000 -0.00003 -0.00003 3.01178 D63 -1.16631 0.00000 0.00000 0.00000 0.00000 -1.16631 D64 0.83084 0.00000 0.00000 0.00002 0.00002 0.83086 D65 -0.00028 0.00000 0.00000 0.00009 0.00009 -0.00018 D66 2.89982 0.00000 0.00000 0.00012 0.00012 2.89995 D67 -2.90014 0.00000 0.00000 0.00005 0.00005 -2.90009 D68 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D69 1.13867 0.00000 0.00000 -0.00003 -0.00003 1.13864 D70 -0.60046 0.00000 0.00000 -0.00012 -0.00012 -0.60058 D71 2.99600 0.00000 0.00000 0.00006 0.00006 2.99607 D72 -1.76018 0.00000 0.00000 -0.00006 -0.00006 -1.76024 D73 2.78388 0.00000 0.00000 -0.00015 -0.00015 2.78373 D74 0.09716 0.00000 0.00000 0.00003 0.00003 0.09719 D75 -1.22239 0.00000 0.00000 0.00003 0.00003 -1.22236 D76 0.95841 0.00000 0.00000 0.00008 0.00008 0.95849 D77 2.95553 0.00000 0.00000 0.00013 0.00013 2.95566 D78 0.56838 0.00000 0.00000 0.00010 0.00010 0.56848 D79 2.74918 0.00001 0.00000 0.00016 0.00016 2.74934 D80 -1.53689 0.00001 0.00000 0.00021 0.00021 -1.53668 D81 -3.01214 0.00000 0.00000 -0.00005 -0.00005 -3.01219 D82 -0.83134 0.00000 0.00000 0.00000 0.00000 -0.83134 D83 1.16578 0.00000 0.00000 0.00005 0.00005 1.16582 D84 0.00088 0.00000 0.00000 -0.00002 -0.00002 0.00086 D85 -2.08817 0.00000 0.00000 -0.00004 -0.00004 -2.08821 D86 2.16092 0.00000 0.00000 0.00002 0.00002 2.16093 D87 -2.15896 0.00000 0.00000 -0.00017 -0.00017 -2.15913 D88 2.03518 0.00000 0.00000 -0.00019 -0.00019 2.03499 D89 0.00108 0.00000 0.00000 -0.00013 -0.00013 0.00095 D90 2.09024 0.00000 0.00000 -0.00013 -0.00013 2.09011 D91 0.00119 0.00000 0.00000 -0.00015 -0.00015 0.00104 D92 -2.03291 0.00000 0.00000 -0.00009 -0.00009 -2.03300 D93 -1.77170 -0.00001 0.00000 0.00010 0.00010 -1.77160 D94 0.41970 0.00000 0.00000 0.00024 0.00024 0.41994 D95 2.49166 0.00000 0.00000 0.00013 0.00013 2.49179 D96 1.77063 0.00000 0.00000 -0.00009 -0.00009 1.77053 D97 -0.42105 0.00000 0.00000 -0.00005 -0.00005 -0.42110 D98 -2.49297 0.00000 0.00000 -0.00004 -0.00004 -2.49301 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-3.526934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,5) 1.393 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3148 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0773 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3928 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3164 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4245 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.098 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0986 -DE/DX = 0.0 ! ! R12 R(9,20) 2.3502 -DE/DX = 0.0 ! ! R13 R(9,22) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3866 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4077 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3866 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0891 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5582 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0956 -DE/DX = 0.0 ! ! R25 R(14,23) 1.0989 -DE/DX = 0.0 ! ! R26 R(15,21) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,22) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.0942 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9878 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.8286 -DE/DX = 0.0 ! ! A4 A(3,1,5) 114.2661 -DE/DX = 0.0 ! ! A5 A(3,1,10) 88.5087 -DE/DX = 0.0 ! ! A6 A(5,1,10) 106.8953 -DE/DX = 0.0 ! ! A7 A(1,2,4) 127.1157 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.9942 -DE/DX = 0.0 ! ! A9 A(1,2,13) 106.8021 -DE/DX = 0.0 ! ! A10 A(4,2,6) 114.2762 -DE/DX = 0.0 ! ! A11 A(4,2,13) 88.4581 -DE/DX = 0.0 ! ! A12 A(6,2,13) 106.9158 -DE/DX = 0.0 ! ! A13 A(1,5,7) 106.8819 -DE/DX = 0.0 ! ! A14 A(2,6,7) 106.8838 -DE/DX = 0.0 ! ! A15 A(5,7,6) 107.3897 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.7902 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.8858 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.787 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8823 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0641 -DE/DX = 0.0 ! ! A21 A(7,9,20) 104.5164 -DE/DX = 0.0 ! ! A22 A(7,9,22) 104.5094 -DE/DX = 0.0 ! ! A23 A(20,9,22) 60.4735 -DE/DX = 0.0 ! ! A24 A(1,10,11) 98.986 -DE/DX = 0.0 ! ! A25 A(1,10,15) 93.7454 -DE/DX = 0.0 ! ! A26 A(1,10,16) 99.6405 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2434 -DE/DX = 0.0 ! ! A28 A(11,10,16) 119.2209 -DE/DX = 0.0 ! ! A29 A(15,10,16) 115.5293 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.4485 -DE/DX = 0.0 ! ! A31 A(10,11,17) 120.2881 -DE/DX = 0.0 ! ! A32 A(12,11,17) 119.7798 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.461 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.7767 -DE/DX = 0.0 ! ! A35 A(13,12,18) 120.2819 -DE/DX = 0.0 ! ! A36 A(2,13,12) 98.9479 -DE/DX = 0.0 ! ! A37 A(2,13,14) 93.7017 -DE/DX = 0.0 ! ! A38 A(2,13,19) 99.6564 -DE/DX = 0.0 ! ! A39 A(12,13,14) 120.2628 -DE/DX = 0.0 ! ! A40 A(12,13,19) 119.2204 -DE/DX = 0.0 ! ! A41 A(14,13,19) 115.5399 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7237 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.4853 -DE/DX = 0.0 ! ! A44 A(13,14,23) 107.6963 -DE/DX = 0.0 ! ! A45 A(15,14,20) 111.6717 -DE/DX = 0.0 ! ! A46 A(15,14,23) 109.2806 -DE/DX = 0.0 ! ! A47 A(20,14,23) 105.6641 -DE/DX = 0.0 ! ! A48 A(10,15,14) 112.7346 -DE/DX = 0.0 ! ! A49 A(10,15,21) 107.6799 -DE/DX = 0.0 ! ! A50 A(10,15,22) 109.4877 -DE/DX = 0.0 ! ! A51 A(14,15,21) 109.2745 -DE/DX = 0.0 ! ! A52 A(14,15,22) 111.672 -DE/DX = 0.0 ! ! A53 A(21,15,22) 105.6722 -DE/DX = 0.0 ! ! A54 A(9,20,14) 123.528 -DE/DX = 0.0 ! ! A55 A(9,22,15) 123.4828 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0818 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -143.6007 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 101.2244 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) 143.698 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.0155 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -115.1594 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) -101.1404 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) 115.1771 -DE/DX = 0.0 ! ! D9 D(10,1,2,13) 0.0022 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) 5.6622 -DE/DX = 0.0 ! ! D11 D(3,1,5,7) 154.3962 -DE/DX = 0.0 ! ! D12 D(10,1,5,7) -109.4563 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 56.5258 -DE/DX = 0.0 ! ! D14 D(2,1,10,15) -64.8988 -DE/DX = 0.0 ! ! D15 D(2,1,10,16) 178.4087 -DE/DX = 0.0 ! ! D16 D(3,1,10,11) -71.9695 -DE/DX = 0.0 ! ! D17 D(3,1,10,15) 166.6059 -DE/DX = 0.0 ! ! D18 D(3,1,10,16) 49.9134 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 173.0853 -DE/DX = 0.0 ! ! D20 D(5,1,10,15) 51.6606 -DE/DX = 0.0 ! ! D21 D(5,1,10,16) -65.0319 -DE/DX = 0.0 ! ! D22 D(1,2,6,7) -5.687 -DE/DX = 0.0 ! ! D23 D(4,2,6,7) -154.4828 -DE/DX = 0.0 ! ! D24 D(13,2,6,7) 109.4144 -DE/DX = 0.0 ! ! D25 D(1,2,13,12) -56.5214 -DE/DX = 0.0 ! ! D26 D(1,2,13,14) 64.9067 -DE/DX = 0.0 ! ! D27 D(1,2,13,19) -178.3972 -DE/DX = 0.0 ! ! D28 D(4,2,13,12) 71.9729 -DE/DX = 0.0 ! ! D29 D(4,2,13,14) -166.599 -DE/DX = 0.0 ! ! D30 D(4,2,13,19) -49.9028 -DE/DX = 0.0 ! ! D31 D(6,2,13,12) -173.0853 -DE/DX = 0.0 ! ! D32 D(6,2,13,14) -51.6571 -DE/DX = 0.0 ! ! D33 D(6,2,13,19) 65.039 -DE/DX = 0.0 ! ! D34 D(1,5,7,6) -9.081 -DE/DX = 0.0 ! ! D35 D(1,5,7,8) -128.4017 -DE/DX = 0.0 ! ! D36 D(1,5,7,9) 110.4082 -DE/DX = 0.0 ! ! D37 D(2,6,7,5) 9.0904 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) 128.4132 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) -110.401 -DE/DX = 0.0 ! ! D40 D(5,7,9,20) -90.3017 -DE/DX = 0.0 ! ! D41 D(5,7,9,22) -27.614 -DE/DX = 0.0 ! ! D42 D(6,7,9,20) 27.6534 -DE/DX = 0.0 ! ! D43 D(6,7,9,22) 90.341 -DE/DX = 0.0 ! ! D44 D(8,7,9,20) 148.6727 -DE/DX = 0.0 ! ! D45 D(8,7,9,22) -148.6397 -DE/DX = 0.0 ! ! D46 D(7,9,20,14) 72.6494 -DE/DX = 0.0 ! ! D47 D(22,9,20,14) -26.0227 -DE/DX = 0.0 ! ! D48 D(7,9,22,15) -72.6292 -DE/DX = 0.0 ! ! D49 D(20,9,22,15) 26.0548 -DE/DX = 0.0 ! ! D50 D(1,10,11,12) -65.2638 -DE/DX = 0.0 ! ! D51 D(1,10,11,17) 100.8135 -DE/DX = 0.0 ! ! D52 D(15,10,11,12) 34.4514 -DE/DX = 0.0 ! ! D53 D(15,10,11,17) -159.4713 -DE/DX = 0.0 ! ! D54 D(16,10,11,12) -171.6866 -DE/DX = 0.0 ! ! D55 D(16,10,11,17) -5.6092 -DE/DX = 0.0 ! ! D56 D(1,10,15,14) 70.0169 -DE/DX = 0.0 ! ! D57 D(1,10,15,21) -169.3721 -DE/DX = 0.0 ! ! D58 D(1,10,15,22) -54.9438 -DE/DX = 0.0 ! ! D59 D(11,10,15,14) -32.6542 -DE/DX = 0.0 ! ! D60 D(11,10,15,21) 87.9568 -DE/DX = 0.0 ! ! D61 D(11,10,15,22) -157.6149 -DE/DX = 0.0 ! ! D62 D(16,10,15,14) 172.5644 -DE/DX = 0.0 ! ! D63 D(16,10,15,21) -66.8246 -DE/DX = 0.0 ! ! D64 D(16,10,15,22) 47.6037 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) -0.016 -DE/DX = 0.0 ! ! D66 D(10,11,12,18) 166.1477 -DE/DX = 0.0 ! ! D67 D(17,11,12,13) -166.166 -DE/DX = 0.0 ! ! D68 D(17,11,12,18) -0.0023 -DE/DX = 0.0 ! ! D69 D(11,12,13,2) 65.2408 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) -34.4041 -DE/DX = 0.0 ! ! D71 D(11,12,13,19) 171.6584 -DE/DX = 0.0 ! ! D72 D(18,12,13,2) -100.8508 -DE/DX = 0.0 ! ! D73 D(18,12,13,14) 159.5044 -DE/DX = 0.0 ! ! D74 D(18,12,13,19) 5.5668 -DE/DX = 0.0 ! ! D75 D(2,13,14,15) -70.0377 -DE/DX = 0.0 ! ! D76 D(2,13,14,20) 54.9129 -DE/DX = 0.0 ! ! D77 D(2,13,14,23) 169.3392 -DE/DX = 0.0 ! ! D78 D(12,13,14,15) 32.5658 -DE/DX = 0.0 ! ! D79 D(12,13,14,20) 157.5164 -DE/DX = 0.0 ! ! D80 D(12,13,14,23) -88.0573 -DE/DX = 0.0 ! ! D81 D(19,13,14,15) -172.5828 -DE/DX = 0.0 ! ! D82 D(19,13,14,20) -47.6322 -DE/DX = 0.0 ! ! D83 D(19,13,14,23) 66.7941 -DE/DX = 0.0 ! ! D84 D(13,14,15,10) 0.0504 -DE/DX = 0.0 ! ! D85 D(13,14,15,21) -119.6433 -DE/DX = 0.0 ! ! D86 D(13,14,15,22) 123.8114 -DE/DX = 0.0 ! ! D87 D(20,14,15,10) -123.6991 -DE/DX = 0.0 ! ! D88 D(20,14,15,21) 116.6072 -DE/DX = 0.0 ! ! D89 D(20,14,15,22) 0.062 -DE/DX = 0.0 ! ! D90 D(23,14,15,10) 119.762 -DE/DX = 0.0 ! ! D91 D(23,14,15,21) 0.0683 -DE/DX = 0.0 ! ! D92 D(23,14,15,22) -116.477 -DE/DX = 0.0 ! ! D93 D(13,14,20,9) -101.511 -DE/DX = 0.0 ! ! D94 D(15,14,20,9) 24.047 -DE/DX = 0.0 ! ! D95 D(23,14,20,9) 142.7614 -DE/DX = 0.0 ! ! D96 D(10,15,22,9) 101.4494 -DE/DX = 0.0 ! ! D97 D(14,15,22,9) -24.1245 -DE/DX = 0.0 ! ! D98 D(21,15,22,9) -142.8366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758496 -0.695091 -0.970343 2 6 0 0.758606 0.694182 -0.971198 3 1 0 0.506912 -1.345318 -1.791598 4 1 0 0.506030 1.343743 -1.792637 5 8 0 1.815969 -1.147913 -0.184823 6 8 0 1.816235 1.147914 -0.186617 7 6 0 2.404259 0.000431 0.418738 8 1 0 3.487688 0.000209 0.240513 9 1 0 2.199852 0.001344 1.498199 10 6 0 -1.193468 -1.364457 0.078567 11 6 0 -2.109314 -0.704519 -0.726664 12 6 0 -2.109845 0.703201 -0.727112 13 6 0 -1.194849 1.364590 0.077842 14 6 0 -0.792671 0.779819 1.416461 15 6 0 -0.792572 -0.778413 1.417018 16 1 0 -1.087719 -2.444636 -0.011464 17 1 0 -2.648560 -1.245490 -1.501877 18 1 0 -2.649486 1.243225 -1.502716 19 1 0 -1.089740 2.444736 -0.013333 20 1 0 0.180809 1.184567 1.714430 21 1 0 -1.508320 -1.140925 2.167910 22 1 0 0.180605 -1.182818 1.716318 23 1 0 -1.507548 1.142892 2.167924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389273 0.000000 3 H 1.077288 2.212683 0.000000 4 H 2.212860 1.077259 2.689061 0.000000 5 O 1.392960 2.264888 2.081903 3.241814 0.000000 6 O 2.264885 1.392845 3.241372 2.081895 2.295828 7 C 2.263146 2.263048 3.208823 3.209040 1.424453 8 H 3.065632 3.065572 3.850317 3.850853 2.072134 9 H 2.942147 2.941961 3.937297 3.937089 2.073818 10 C 2.314827 3.024994 2.527681 3.704598 3.028691 11 C 2.878160 3.200176 2.896437 3.488796 3.987234 12 C 3.200275 2.878831 3.489552 2.896280 4.374095 13 C 3.025976 2.316444 3.705995 2.528263 3.930227 14 C 3.205980 2.848633 4.061621 3.507555 3.617356 15 C 2.848200 3.205973 3.507884 4.061009 3.083328 16 H 2.718247 3.765924 2.630632 4.479334 3.184799 17 H 3.491919 3.956353 3.170317 4.091468 4.655767 18 H 3.956618 3.492713 4.092292 3.170400 5.233991 19 H 3.767009 2.719986 4.480628 2.631461 4.623816 20 H 3.327888 2.790505 4.335768 3.525708 3.423649 21 H 3.896903 4.284923 4.447543 5.090885 4.072628 22 H 2.791054 3.328657 3.526805 4.336148 2.507982 23 H 4.285073 3.897547 5.091860 4.447569 4.672148 6 7 8 9 10 6 O 0.000000 7 C 1.424410 0.000000 8 H 2.072057 1.097990 0.000000 9 H 2.073738 1.098645 1.800082 0.000000 10 C 3.929458 3.862935 4.878704 3.923695 0.000000 11 C 4.374139 4.709696 5.723504 4.900732 1.386611 12 C 3.987982 4.709988 5.723885 4.900826 2.400849 13 C 3.030431 3.864028 4.879974 3.924264 2.729048 14 C 3.084111 3.438496 4.506896 3.093202 2.559008 15 C 3.617769 3.438443 4.506777 3.093414 1.515129 16 H 4.622774 4.284546 5.193756 4.366924 1.089071 17 H 5.233802 5.547257 6.499325 5.836279 2.151569 18 H 4.656593 5.547689 6.499910 5.836423 3.379416 19 H 3.186921 4.285947 5.195478 4.367643 3.811713 20 H 2.507975 2.832794 3.809275 2.350171 3.325990 21 H 4.672820 4.435152 5.475138 3.937490 2.124725 22 H 3.424727 2.833448 3.809770 2.350994 2.145530 23 H 4.073256 4.434760 5.474761 3.936556 3.278850 11 12 13 14 15 11 C 0.000000 12 C 1.407720 0.000000 13 C 2.400977 1.386580 0.000000 14 C 2.920582 2.517086 1.515126 0.000000 15 C 2.516872 2.920219 2.558844 1.558232 0.000000 16 H 2.140835 3.386114 3.811779 3.538804 2.214491 17 H 1.088297 2.165150 3.379543 4.007855 3.490387 18 H 2.165121 1.088302 2.151479 3.490573 4.007492 19 H 3.386175 2.140802 1.089070 2.214612 3.538771 20 H 3.843469 3.382297 2.145521 1.095568 2.211157 21 H 2.988345 3.484793 3.277844 2.183137 1.098886 22 H 3.382405 3.843641 3.326524 2.211136 1.095535 23 H 3.486214 2.989535 2.124941 1.098893 2.183223 16 17 18 19 20 16 H 0.000000 17 H 2.468908 0.000000 18 H 4.273555 2.488716 0.000000 19 H 4.889372 4.273576 2.468744 0.000000 20 H 4.214141 4.924951 4.285328 2.487465 0.000000 21 H 2.574148 3.844271 4.523265 4.217819 2.909762 22 H 2.487180 4.285427 4.925168 4.214809 2.367385 23 H 4.218571 4.524789 3.845476 2.574343 1.748697 21 22 23 21 H 0.000000 22 H 1.748759 0.000000 23 H 2.283817 2.909077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758496 0.695091 -0.970343 2 6 0 -0.758606 -0.694182 -0.971198 3 1 0 -0.506912 1.345318 -1.791598 4 1 0 -0.506030 -1.343743 -1.792637 5 8 0 -1.815969 1.147913 -0.184823 6 8 0 -1.816235 -1.147914 -0.186617 7 6 0 -2.404259 -0.000431 0.418737 8 1 0 -3.487688 -0.000209 0.240513 9 1 0 -2.199852 -0.001344 1.498199 10 6 0 1.193468 1.364457 0.078567 11 6 0 2.109314 0.704519 -0.726664 12 6 0 2.109845 -0.703201 -0.727112 13 6 0 1.194849 -1.364590 0.077842 14 6 0 0.792671 -0.779819 1.416461 15 6 0 0.792572 0.778413 1.417018 16 1 0 1.087719 2.444636 -0.011464 17 1 0 2.648560 1.245490 -1.501877 18 1 0 2.649486 -1.243225 -1.502716 19 1 0 1.089740 -2.444736 -0.013333 20 1 0 -0.180809 -1.184567 1.714430 21 1 0 1.508320 1.140925 2.167910 22 1 0 -0.180605 1.182818 1.716318 23 1 0 1.507548 -1.142892 2.167924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100323 1.0126338 0.9485935 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C9H12O2|AMS1015|07 -Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7584 959,-0.6950906,-0.9703427|C,0.75860559,0.6941823,-0.97119763|H,0.50691 207,-1.34531767,-1.79159762|H,0.50602953,1.34374345,-1.79263678|O,1.81 596855,-1.14791313,-0.18482328|O,1.81623469,1.14791367,-0.18661684|C,2 .40425865,0.00043104,0.4187375|H,3.48768756,0.00020925,0.24051319|H,2. 19985175,0.00134426,1.49819894|C,-1.19346764,-1.36445707,0.07856667|C, -2.1093142,-0.70451908,-0.72666446|C,-2.10984457,0.7032011,-0.72711161 |C,-1.19484855,1.36459044,0.07784189|C,-0.79267106,0.77981918,1.416461 24|C,-0.79257212,-0.77841293,1.41701781|H,-1.08771881,-2.44463606,-0.0 1146409|H,-2.64856033,-1.24549039,-1.50187722|H,-2.64948577,1.24322526 ,-1.50271614|H,-1.08974034,2.44473562,-0.01333291|H,0.18080912,1.18456 698,1.71442954|H,-1.50832002,-1.14092542,2.16791008|H,0.18060498,-1.18 281764,1.7163182|H,-1.50754761,1.14289182,2.16792361||Version=EM64W-G0 9RevD.01|State=1-A|HF=-500.4886689|RMSD=8.064e-009|RMSF=1.187e-005|Dip ole=0.1144302,0.0000984,-0.0984155|Quadrupole=-1.181952,-1.3273118,2.5 092639,0.0004407,1.9268785,0.0029842|PG=C01 [X(C9H12O2)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:51:55 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Diels_ActualTS_631G_withMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7584959,-0.6950906,-0.9703427 C,0,0.75860559,0.6941823,-0.97119763 H,0,0.50691207,-1.34531767,-1.79159762 H,0,0.50602953,1.34374345,-1.79263678 O,0,1.81596855,-1.14791313,-0.18482328 O,0,1.81623469,1.14791367,-0.18661684 C,0,2.40425865,0.00043104,0.4187375 H,0,3.48768756,0.00020925,0.24051319 H,0,2.19985175,0.00134426,1.49819894 C,0,-1.19346764,-1.36445707,0.07856667 C,0,-2.1093142,-0.70451908,-0.72666446 C,0,-2.10984457,0.7032011,-0.72711161 C,0,-1.19484855,1.36459044,0.07784189 C,0,-0.79267106,0.77981918,1.41646124 C,0,-0.79257212,-0.77841293,1.41701781 H,0,-1.08771881,-2.44463606,-0.01146409 H,0,-2.64856033,-1.24549039,-1.50187722 H,0,-2.64948577,1.24322526,-1.50271614 H,0,-1.08974034,2.44473562,-0.01333291 H,0,0.18080912,1.18456698,1.71442954 H,0,-1.50832002,-1.14092542,2.16791008 H,0,0.18060498,-1.18281764,1.7163182 H,0,-1.50754761,1.14289182,2.16792361 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0773 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.393 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.3148 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0773 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3928 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.3164 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4245 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4244 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.098 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0986 calculate D2E/DX2 analytically ! ! R12 R(9,20) 2.3502 calculate D2E/DX2 analytically ! ! R13 R(9,22) 2.351 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3866 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4077 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3866 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0883 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5151 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5582 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0956 calculate D2E/DX2 analytically ! ! R25 R(14,23) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(15,21) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.0942 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9878 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 106.8286 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 114.2661 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 88.5087 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 106.8953 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 127.1157 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 108.9942 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 106.8021 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 114.2762 calculate D2E/DX2 analytically ! ! A11 A(4,2,13) 88.4581 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 106.9158 calculate D2E/DX2 analytically ! ! A13 A(1,5,7) 106.8819 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 106.8838 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 107.3897 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 109.7902 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 109.8858 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.787 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.8823 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 110.0641 calculate D2E/DX2 analytically ! ! A21 A(7,9,20) 104.5164 calculate D2E/DX2 analytically ! ! A22 A(7,9,22) 104.5094 calculate D2E/DX2 analytically ! ! A23 A(20,9,22) 60.4735 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 98.986 calculate D2E/DX2 analytically ! ! A25 A(1,10,15) 93.7454 calculate D2E/DX2 analytically ! ! A26 A(1,10,16) 99.6405 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.2434 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 119.2209 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 115.5293 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 118.4485 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 120.2881 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 119.7798 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.461 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.7767 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 120.2819 calculate D2E/DX2 analytically ! ! A36 A(2,13,12) 98.9479 calculate D2E/DX2 analytically ! ! A37 A(2,13,14) 93.7017 calculate D2E/DX2 analytically ! ! A38 A(2,13,19) 99.6564 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 120.2628 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 119.2204 calculate D2E/DX2 analytically ! ! A41 A(14,13,19) 115.5399 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7237 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.4853 calculate D2E/DX2 analytically ! ! A44 A(13,14,23) 107.6963 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 111.6717 calculate D2E/DX2 analytically ! ! A46 A(15,14,23) 109.2806 calculate D2E/DX2 analytically ! ! A47 A(20,14,23) 105.6641 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 112.7346 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 107.6799 calculate D2E/DX2 analytically ! ! A50 A(10,15,22) 109.4877 calculate D2E/DX2 analytically ! ! A51 A(14,15,21) 109.2745 calculate D2E/DX2 analytically ! ! A52 A(14,15,22) 111.672 calculate D2E/DX2 analytically ! ! A53 A(21,15,22) 105.6722 calculate D2E/DX2 analytically ! ! A54 A(9,20,14) 123.528 calculate D2E/DX2 analytically ! ! A55 A(9,22,15) 123.4828 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0818 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -143.6007 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 101.2244 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,4) 143.698 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 0.0155 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -115.1594 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,4) -101.1404 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) 115.1771 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,13) 0.0022 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,7) 5.6622 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,7) 154.3962 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,7) -109.4563 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 56.5258 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,15) -64.8988 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,16) 178.4087 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,11) -71.9695 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,15) 166.6059 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,16) 49.9134 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) 173.0853 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,15) 51.6606 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,16) -65.0319 calculate D2E/DX2 analytically ! ! D22 D(1,2,6,7) -5.687 calculate D2E/DX2 analytically ! ! D23 D(4,2,6,7) -154.4828 calculate D2E/DX2 analytically ! ! D24 D(13,2,6,7) 109.4144 calculate D2E/DX2 analytically ! ! D25 D(1,2,13,12) -56.5214 calculate D2E/DX2 analytically ! ! D26 D(1,2,13,14) 64.9067 calculate D2E/DX2 analytically ! ! D27 D(1,2,13,19) -178.3972 calculate D2E/DX2 analytically ! ! D28 D(4,2,13,12) 71.9729 calculate D2E/DX2 analytically ! ! D29 D(4,2,13,14) -166.599 calculate D2E/DX2 analytically ! ! D30 D(4,2,13,19) -49.9028 calculate D2E/DX2 analytically ! ! D31 D(6,2,13,12) -173.0853 calculate D2E/DX2 analytically ! ! D32 D(6,2,13,14) -51.6571 calculate D2E/DX2 analytically ! ! D33 D(6,2,13,19) 65.039 calculate D2E/DX2 analytically ! ! D34 D(1,5,7,6) -9.081 calculate D2E/DX2 analytically ! ! D35 D(1,5,7,8) -128.4017 calculate D2E/DX2 analytically ! ! D36 D(1,5,7,9) 110.4082 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,5) 9.0904 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) 128.4132 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) -110.401 calculate D2E/DX2 analytically ! ! D40 D(5,7,9,20) -90.3017 calculate D2E/DX2 analytically ! ! D41 D(5,7,9,22) -27.614 calculate D2E/DX2 analytically ! ! D42 D(6,7,9,20) 27.6534 calculate D2E/DX2 analytically ! ! D43 D(6,7,9,22) 90.341 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,20) 148.6727 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,22) -148.6397 calculate D2E/DX2 analytically ! ! D46 D(7,9,20,14) 72.6494 calculate D2E/DX2 analytically ! ! D47 D(22,9,20,14) -26.0227 calculate D2E/DX2 analytically ! ! D48 D(7,9,22,15) -72.6292 calculate D2E/DX2 analytically ! ! D49 D(20,9,22,15) 26.0548 calculate D2E/DX2 analytically ! ! D50 D(1,10,11,12) -65.2638 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,17) 100.8135 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) 34.4514 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,17) -159.4713 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,12) -171.6866 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,17) -5.6092 calculate D2E/DX2 analytically ! ! D56 D(1,10,15,14) 70.0169 calculate D2E/DX2 analytically ! ! D57 D(1,10,15,21) -169.3721 calculate D2E/DX2 analytically ! ! D58 D(1,10,15,22) -54.9438 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,14) -32.6542 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,21) 87.9568 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,22) -157.6149 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,14) 172.5644 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,21) -66.8246 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,22) 47.6037 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) -0.016 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,18) 166.1477 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,13) -166.166 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,18) -0.0023 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,2) 65.2408 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) -34.4041 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,19) 171.6584 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,2) -100.8508 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,14) 159.5044 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,19) 5.5668 calculate D2E/DX2 analytically ! ! D75 D(2,13,14,15) -70.0377 calculate D2E/DX2 analytically ! ! D76 D(2,13,14,20) 54.9129 calculate D2E/DX2 analytically ! ! D77 D(2,13,14,23) 169.3392 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,15) 32.5658 calculate D2E/DX2 analytically ! ! D79 D(12,13,14,20) 157.5164 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,23) -88.0573 calculate D2E/DX2 analytically ! ! D81 D(19,13,14,15) -172.5828 calculate D2E/DX2 analytically ! ! D82 D(19,13,14,20) -47.6322 calculate D2E/DX2 analytically ! ! D83 D(19,13,14,23) 66.7941 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,10) 0.0504 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,21) -119.6433 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,22) 123.8114 calculate D2E/DX2 analytically ! ! D87 D(20,14,15,10) -123.6991 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,21) 116.6072 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,22) 0.062 calculate D2E/DX2 analytically ! ! D90 D(23,14,15,10) 119.762 calculate D2E/DX2 analytically ! ! D91 D(23,14,15,21) 0.0683 calculate D2E/DX2 analytically ! ! D92 D(23,14,15,22) -116.477 calculate D2E/DX2 analytically ! ! D93 D(13,14,20,9) -101.511 calculate D2E/DX2 analytically ! ! D94 D(15,14,20,9) 24.047 calculate D2E/DX2 analytically ! ! D95 D(23,14,20,9) 142.7614 calculate D2E/DX2 analytically ! ! D96 D(10,15,22,9) 101.4494 calculate D2E/DX2 analytically ! ! D97 D(14,15,22,9) -24.1245 calculate D2E/DX2 analytically ! ! D98 D(21,15,22,9) -142.8366 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758496 -0.695091 -0.970343 2 6 0 0.758606 0.694182 -0.971198 3 1 0 0.506912 -1.345318 -1.791598 4 1 0 0.506030 1.343743 -1.792637 5 8 0 1.815969 -1.147913 -0.184823 6 8 0 1.816235 1.147914 -0.186617 7 6 0 2.404259 0.000431 0.418738 8 1 0 3.487688 0.000209 0.240513 9 1 0 2.199852 0.001344 1.498199 10 6 0 -1.193468 -1.364457 0.078567 11 6 0 -2.109314 -0.704519 -0.726664 12 6 0 -2.109845 0.703201 -0.727112 13 6 0 -1.194849 1.364590 0.077842 14 6 0 -0.792671 0.779819 1.416461 15 6 0 -0.792572 -0.778413 1.417018 16 1 0 -1.087719 -2.444636 -0.011464 17 1 0 -2.648560 -1.245490 -1.501877 18 1 0 -2.649486 1.243225 -1.502716 19 1 0 -1.089740 2.444736 -0.013333 20 1 0 0.180809 1.184567 1.714430 21 1 0 -1.508320 -1.140925 2.167910 22 1 0 0.180605 -1.182818 1.716318 23 1 0 -1.507548 1.142892 2.167924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389273 0.000000 3 H 1.077288 2.212683 0.000000 4 H 2.212860 1.077259 2.689061 0.000000 5 O 1.392960 2.264888 2.081903 3.241814 0.000000 6 O 2.264885 1.392845 3.241372 2.081895 2.295828 7 C 2.263146 2.263048 3.208823 3.209040 1.424453 8 H 3.065632 3.065572 3.850317 3.850853 2.072134 9 H 2.942147 2.941961 3.937297 3.937089 2.073818 10 C 2.314827 3.024994 2.527681 3.704598 3.028691 11 C 2.878160 3.200176 2.896437 3.488796 3.987234 12 C 3.200275 2.878831 3.489552 2.896280 4.374095 13 C 3.025976 2.316444 3.705995 2.528263 3.930227 14 C 3.205980 2.848633 4.061621 3.507555 3.617356 15 C 2.848200 3.205973 3.507884 4.061009 3.083328 16 H 2.718247 3.765924 2.630632 4.479334 3.184799 17 H 3.491919 3.956353 3.170317 4.091468 4.655767 18 H 3.956618 3.492713 4.092292 3.170400 5.233991 19 H 3.767009 2.719986 4.480628 2.631461 4.623816 20 H 3.327888 2.790505 4.335768 3.525708 3.423649 21 H 3.896903 4.284923 4.447543 5.090885 4.072628 22 H 2.791054 3.328657 3.526805 4.336148 2.507982 23 H 4.285073 3.897547 5.091860 4.447569 4.672148 6 7 8 9 10 6 O 0.000000 7 C 1.424410 0.000000 8 H 2.072057 1.097990 0.000000 9 H 2.073738 1.098645 1.800082 0.000000 10 C 3.929458 3.862935 4.878704 3.923695 0.000000 11 C 4.374139 4.709696 5.723504 4.900732 1.386611 12 C 3.987982 4.709988 5.723885 4.900826 2.400849 13 C 3.030431 3.864028 4.879974 3.924264 2.729048 14 C 3.084111 3.438496 4.506896 3.093202 2.559008 15 C 3.617769 3.438443 4.506777 3.093414 1.515129 16 H 4.622774 4.284546 5.193756 4.366924 1.089071 17 H 5.233802 5.547257 6.499325 5.836279 2.151569 18 H 4.656593 5.547689 6.499910 5.836423 3.379416 19 H 3.186921 4.285947 5.195478 4.367643 3.811713 20 H 2.507975 2.832794 3.809275 2.350171 3.325990 21 H 4.672820 4.435152 5.475138 3.937490 2.124725 22 H 3.424727 2.833448 3.809770 2.350994 2.145530 23 H 4.073256 4.434760 5.474761 3.936556 3.278850 11 12 13 14 15 11 C 0.000000 12 C 1.407720 0.000000 13 C 2.400977 1.386580 0.000000 14 C 2.920582 2.517086 1.515126 0.000000 15 C 2.516872 2.920219 2.558844 1.558232 0.000000 16 H 2.140835 3.386114 3.811779 3.538804 2.214491 17 H 1.088297 2.165150 3.379543 4.007855 3.490387 18 H 2.165121 1.088302 2.151479 3.490573 4.007492 19 H 3.386175 2.140802 1.089070 2.214612 3.538771 20 H 3.843469 3.382297 2.145521 1.095568 2.211157 21 H 2.988345 3.484793 3.277844 2.183137 1.098886 22 H 3.382405 3.843641 3.326524 2.211136 1.095535 23 H 3.486214 2.989535 2.124941 1.098893 2.183223 16 17 18 19 20 16 H 0.000000 17 H 2.468908 0.000000 18 H 4.273555 2.488716 0.000000 19 H 4.889372 4.273576 2.468744 0.000000 20 H 4.214141 4.924951 4.285328 2.487465 0.000000 21 H 2.574148 3.844271 4.523265 4.217819 2.909762 22 H 2.487180 4.285427 4.925168 4.214809 2.367385 23 H 4.218571 4.524789 3.845476 2.574343 1.748697 21 22 23 21 H 0.000000 22 H 1.748759 0.000000 23 H 2.283817 2.909077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758496 0.695091 -0.970343 2 6 0 -0.758606 -0.694182 -0.971198 3 1 0 -0.506912 1.345318 -1.791598 4 1 0 -0.506030 -1.343743 -1.792637 5 8 0 -1.815969 1.147913 -0.184823 6 8 0 -1.816235 -1.147914 -0.186617 7 6 0 -2.404259 -0.000431 0.418737 8 1 0 -3.487688 -0.000209 0.240513 9 1 0 -2.199852 -0.001344 1.498199 10 6 0 1.193468 1.364457 0.078567 11 6 0 2.109314 0.704519 -0.726664 12 6 0 2.109845 -0.703201 -0.727112 13 6 0 1.194849 -1.364590 0.077842 14 6 0 0.792671 -0.779819 1.416461 15 6 0 0.792572 0.778413 1.417018 16 1 0 1.087719 2.444636 -0.011464 17 1 0 2.648560 1.245490 -1.501877 18 1 0 2.649486 -1.243225 -1.502716 19 1 0 1.089740 -2.444736 -0.013333 20 1 0 -0.180809 -1.184567 1.714430 21 1 0 1.508320 1.140925 2.167910 22 1 0 -0.180605 1.182818 1.716318 23 1 0 1.507548 -1.142892 2.167924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100323 1.0126338 0.9485935 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.433349522125 1.313530873623 -1.833681960349 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.433349522125 1.313530873623 -1.833681960349 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.433349522125 1.313530873623 -1.833681960349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.433349522125 1.313530873623 -1.833681960349 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433556807462 -1.311814431216 -1.835297543912 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.433556807462 -1.311814431216 -1.835297543912 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.433556807462 -1.311814431216 -1.835297543912 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433556807462 -1.311814431216 -1.835297543912 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.957924983365 2.542281959881 -3.385628844434 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 -0.957924983365 2.542281959881 -3.385628844434 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.956257226936 -2.539307111511 -3.387592572243 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 -0.956257226936 -2.539307111511 -3.387592572243 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -3.431683223226 2.169241443096 -0.349265384486 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 O5 Shell 14 SP 3 bf 36 - 39 -3.431683223226 2.169241443096 -0.349265384486 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 O5 Shell 15 SP 1 bf 40 - 43 -3.431683223226 2.169241443096 -0.349265384486 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -3.431683223226 2.169241443096 -0.349265384486 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -3.432186157050 -2.169242457443 -0.352654721689 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 O6 Shell 18 SP 3 bf 51 - 54 -3.432186157050 -2.169242457443 -0.352654721689 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 O6 Shell 19 SP 1 bf 55 - 58 -3.432186157050 -2.169242457443 -0.352654721689 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -3.432186157050 -2.169242457443 -0.352654721689 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -4.543390399969 -0.000814543959 0.791299194265 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -4.543390399969 -0.000814543959 0.791299194265 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -4.543390399969 -0.000814543959 0.791299194265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -4.543390399969 -0.000814543959 0.791299194265 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -6.590774324320 -0.000395420603 0.454504058142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -6.590774324320 -0.000395420603 0.454504058142 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.157117339298 -0.002540279846 2.831185686875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.157117339298 -0.002540279846 2.831185686875 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.255326990468 2.578450182665 0.148469487168 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.255326990468 2.578450182665 0.148469487168 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.255326990468 2.578450182665 0.148469487168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.255326990468 2.578450182665 0.148469487168 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.986026168007 1.331348116036 -1.373196822206 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.986026168007 1.331348116036 -1.373196822206 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.986026168007 1.331348116036 -1.373196822206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.986026168007 1.331348116036 -1.373196822206 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.987028420762 -1.328857495901 -1.374041813246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.987028420762 -1.328857495901 -1.374041813246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.987028420762 -1.328857495901 -1.374041813246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.987028420762 -1.328857495901 -1.374041813246 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.257936529673 -2.578702214870 0.147099851462 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.257936529673 -2.578702214870 0.147099851462 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.257936529673 -2.578702214870 0.147099851462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.257936529673 -2.578702214870 0.147099851462 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497931217299 -1.473644682718 2.676723819143 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.497931217299 -1.473644682718 2.676723819143 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.497931217299 -1.473644682718 2.676723819143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497931217299 -1.473644682718 2.676723819143 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.497744249229 1.470987256651 2.677775584017 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.497744249229 1.470987256651 2.677775584017 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.497744249229 1.470987256651 2.677775584017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.497744249229 1.470987256651 2.677775584017 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 2.055490663889 4.619692648359 -0.021663992767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 2.055490663889 4.619692648359 -0.021663992767 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.005053672423 2.353635737188 -2.838136633324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.005053672423 2.353635737188 -2.838136633324 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 5.006802498287 -2.349355263939 -2.839721962372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 5.006802498287 -2.349355263939 -2.839721962372 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.059310797462 -4.619880788730 -0.025195550759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.059310797462 -4.619880788730 -0.025195550759 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.341679719065 -2.238507176710 3.239802302425 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.341679719065 -2.238507176710 3.239802302425 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.850311760750 2.156036581843 4.096756329618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.850311760750 2.156036581843 4.096756329618 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.341293948195 2.235201406295 3.243371352583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.341293948195 2.235201406295 3.243371352583 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.848852115288 -2.159752539319 4.096781897612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.848852115288 -2.159752539319 4.096781897612 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5189039150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Diels_ActualTS_631G_withMO.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) = -500.488668921 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.38D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.03D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17686 -19.17681 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18642 -10.18038 -10.18021 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82909 -0.76590 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60400 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44103 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -0.34880 Alpha occ. eigenvalues -- -0.32859 -0.31943 -0.31708 -0.28627 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01016 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16396 0.17143 0.17763 0.19271 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23611 0.24271 0.24910 Alpha virt. eigenvalues -- 0.30438 0.31363 0.32661 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47399 0.47797 0.49141 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54785 0.54866 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61334 0.61823 0.63629 0.66309 Alpha virt. eigenvalues -- 0.67862 0.71285 0.72292 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77537 0.79575 0.79877 0.81072 0.82846 Alpha virt. eigenvalues -- 0.84206 0.85444 0.86452 0.88059 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94031 0.95120 1.00795 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02720 1.09207 1.09919 1.11415 1.14915 Alpha virt. eigenvalues -- 1.15185 1.18935 1.20406 1.25128 1.26438 Alpha virt. eigenvalues -- 1.36723 1.37045 1.39829 1.42705 1.43217 Alpha virt. eigenvalues -- 1.43859 1.47571 1.49197 1.52644 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66117 1.72045 1.72348 1.75840 Alpha virt. eigenvalues -- 1.77084 1.79419 1.85996 1.87773 1.88530 Alpha virt. eigenvalues -- 1.90842 1.93558 1.95823 1.97654 1.97834 Alpha virt. eigenvalues -- 1.98096 2.00053 2.01933 2.04169 2.08890 Alpha virt. eigenvalues -- 2.12021 2.14082 2.16015 2.23013 2.25486 Alpha virt. eigenvalues -- 2.26196 2.27995 2.29191 2.30959 2.31855 Alpha virt. eigenvalues -- 2.37112 2.40151 2.43428 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48411 2.52224 2.54535 2.59884 2.62741 Alpha virt. eigenvalues -- 2.64516 2.67566 2.69294 2.69441 2.73615 Alpha virt. eigenvalues -- 2.76592 2.80378 2.86680 2.87997 2.94457 Alpha virt. eigenvalues -- 3.10570 3.13120 4.00616 4.10564 4.12766 Alpha virt. eigenvalues -- 4.25207 4.26810 4.36204 4.37017 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17686 -19.17681 -10.29229 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.70420 -0.70020 2 2S 0.00005 0.00031 -0.00038 0.03471 -0.03550 3 2PX 0.00005 -0.00026 -0.00006 -0.00041 0.00036 4 2PY 0.00001 0.00015 0.00014 0.00024 0.00010 5 2PZ -0.00004 0.00020 0.00002 0.00061 -0.00066 6 3S 0.00036 -0.00223 0.00089 -0.00723 0.01897 7 3PX -0.00043 0.00102 -0.00066 -0.00005 -0.00024 8 3PY -0.00003 -0.00064 -0.00057 -0.00046 -0.00480 9 3PZ 0.00046 -0.00085 0.00080 -0.00081 0.00264 10 4XX -0.00004 0.00012 0.00007 -0.00641 0.00609 11 4YY -0.00011 0.00010 -0.00003 -0.00647 0.00587 12 4ZZ -0.00004 0.00005 -0.00003 -0.00636 0.00602 13 4XY -0.00002 -0.00008 0.00004 -0.00009 -0.00002 14 4XZ 0.00002 -0.00007 -0.00018 -0.00019 0.00019 15 4YZ 0.00002 0.00007 0.00000 -0.00007 0.00001 16 2 C 1S 0.00001 -0.00001 -0.00012 0.69986 0.70454 17 2S 0.00030 0.00007 -0.00038 0.03449 0.03571 18 2PX -0.00026 0.00003 -0.00006 -0.00041 -0.00036 19 2PY -0.00015 -0.00003 -0.00014 -0.00024 0.00010 20 2PZ 0.00021 -0.00002 0.00002 0.00060 0.00067 21 3S -0.00225 0.00018 0.00089 -0.00709 -0.01900 22 3PX 0.00105 -0.00035 -0.00066 -0.00005 0.00024 23 3PY 0.00064 0.00008 0.00057 0.00049 -0.00480 24 3PZ -0.00088 0.00039 0.00081 -0.00079 -0.00265 25 4XX 0.00012 -0.00003 0.00007 -0.00637 -0.00613 26 4YY 0.00011 -0.00010 -0.00003 -0.00643 -0.00592 27 4ZZ 0.00006 -0.00003 -0.00003 -0.00633 -0.00606 28 4XY 0.00008 0.00003 -0.00004 0.00009 -0.00002 29 4XZ -0.00007 0.00001 -0.00018 -0.00019 -0.00019 30 4YZ -0.00007 -0.00003 0.00000 0.00007 0.00001 31 3 H 1S 0.00005 0.00011 0.00006 -0.00026 0.00012 32 2S 0.00011 0.00004 0.00039 0.00140 -0.00070 33 4 H 1S 0.00010 0.00006 0.00006 -0.00026 -0.00012 34 2S 0.00003 0.00012 0.00039 0.00139 0.00071 35 5 O 1S -0.03979 0.99191 -0.00007 -0.00003 0.00014 36 2S -0.00097 0.02572 0.00001 0.00009 0.00035 37 2PX -0.00001 0.00026 0.00009 -0.00008 0.00006 38 2PY 0.00006 -0.00088 0.00000 -0.00004 -0.00003 39 2PZ 0.00002 -0.00010 -0.00006 0.00006 -0.00002 40 3S -0.00072 0.01318 0.00114 0.00002 -0.00351 41 3PX -0.00012 0.00035 -0.00053 0.00028 -0.00045 42 3PY -0.00008 -0.00038 0.00039 0.00072 0.00031 43 3PZ 0.00001 -0.00015 0.00039 -0.00014 -0.00008 44 4XX 0.00035 -0.00821 -0.00010 -0.00015 0.00038 45 4YY 0.00029 -0.00830 -0.00050 -0.00004 0.00038 46 4ZZ 0.00035 -0.00822 -0.00002 -0.00008 0.00034 47 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 48 4XZ 0.00002 0.00004 0.00020 0.00032 -0.00037 49 4YZ 0.00000 0.00002 0.00020 -0.00004 0.00013 50 6 O 1S 0.99190 0.03980 -0.00007 -0.00003 -0.00014 51 2S 0.02571 0.00110 0.00001 0.00009 -0.00035 52 2PX 0.00026 0.00001 0.00009 -0.00008 -0.00006 53 2PY 0.00088 0.00001 0.00000 0.00004 -0.00003 54 2PZ -0.00010 0.00001 -0.00006 0.00006 0.00002 55 3S 0.01319 0.00034 0.00114 -0.00001 0.00351 56 3PX 0.00036 -0.00009 -0.00053 0.00028 0.00045 57 3PY 0.00038 0.00011 -0.00039 -0.00072 0.00031 58 3PZ -0.00015 0.00000 0.00039 -0.00014 0.00008 59 4XX -0.00821 -0.00031 -0.00010 -0.00015 -0.00038 60 4YY -0.00829 -0.00037 -0.00050 -0.00004 -0.00038 61 4ZZ -0.00822 -0.00031 -0.00002 -0.00008 -0.00034 62 4XY 0.00001 -0.00001 0.00016 -0.00009 -0.00017 63 4XZ 0.00004 0.00002 0.00020 0.00032 0.00038 64 4YZ -0.00002 0.00000 -0.00020 0.00004 0.00013 65 7 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 66 2S 0.00024 0.00026 0.04864 -0.00058 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2S 0.00021 0.00078 0.00021 -0.00017 -0.00034 186 22 H 1S 0.00195 0.00105 0.00021 -0.00001 -0.00027 187 2S 0.00042 0.00029 0.00003 -0.00039 -0.00001 188 23 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000 189 2S 0.00017 -0.00003 0.00015 0.00000 -0.00011 176 177 178 179 180 176 17 H 1S 0.21693 177 2S 0.11782 0.17163 178 18 H 1S -0.00001 -0.00093 0.21693 179 2S -0.00093 -0.00553 0.11783 0.17164 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00104 0.21713 181 2S 0.00000 -0.00014 -0.00105 -0.00590 0.11577 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00002 0.00000 -0.00019 -0.00039 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00019 0.00000 0.00002 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00005 -0.00017 181 182 183 184 185 181 2S 0.16495 182 20 H 1S -0.00027 0.21593 183 2S -0.00001 0.11188 0.16632 184 21 H 1S 0.00000 0.00000 0.00041 0.21529 185 2S -0.00011 0.00038 0.00361 0.11393 0.15893 186 22 H 1S 0.00000 -0.00003 -0.00165 -0.00052 -0.00817 187 2S -0.00015 -0.00165 -0.00907 -0.00841 -0.02545 188 23 H 1S -0.00015 -0.00052 -0.00841 -0.00005 -0.00202 189 2S -0.00034 -0.00818 -0.02547 -0.00202 -0.00835 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11186 0.16625 188 23 H 1S 0.00000 0.00041 0.21529 189 2S 0.00038 0.00361 0.11394 0.15894 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.70392 3 2PX 0.59312 4 2PY 0.75713 5 2PZ 0.65426 6 3S 0.49508 7 3PX 0.25386 8 3PY 0.17406 9 3PZ 0.26758 10 4XX -0.00742 11 4YY 0.00527 12 4ZZ -0.00002 13 4XY 0.01111 14 4XZ 0.01091 15 4YZ 0.01425 16 2 C 1S 1.99219 17 2S 0.70395 18 2PX 0.59316 19 2PY 0.75703 20 2PZ 0.65435 21 3S 0.49494 22 3PX 0.25379 23 3PY 0.17398 24 3PZ 0.26771 25 4XX -0.00742 26 4YY 0.00525 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01090 30 4YZ 0.01424 31 3 H 1S 0.52971 32 2S 0.30214 33 4 H 1S 0.52970 34 2S 0.30214 35 5 O 1S 1.99234 36 2S 0.89932 37 2PX 0.93693 38 2PY 0.96347 39 2PZ 1.01246 40 3S 1.00626 41 3PX 0.52122 42 3PY 0.55955 43 3PZ 0.56889 44 4XX 0.00128 45 4YY -0.00121 46 4ZZ -0.00485 47 4XY 0.00765 48 4XZ 0.00371 49 4YZ 0.00695 50 6 O 1S 1.99234 51 2S 0.89933 52 2PX 0.93689 53 2PY 0.96368 54 2PZ 1.01233 55 3S 1.00621 56 3PX 0.52116 57 3PY 0.55966 58 3PZ 0.56875 59 4XX 0.00129 60 4YY -0.00123 61 4ZZ -0.00484 62 4XY 0.00766 63 4XZ 0.00371 64 4YZ 0.00696 65 7 C 1S 1.99193 66 2S 0.70992 67 2PX 0.73004 68 2PY 0.53059 69 2PZ 0.72491 70 3S 0.45532 71 3PX 0.24766 72 3PY 0.09850 73 3PZ 0.23698 74 4XX 0.01406 75 4YY 0.00335 76 4ZZ 0.01373 77 4XY 0.01768 78 4XZ 0.00681 79 4YZ 0.01937 80 8 H 1S 0.54013 81 2S 0.30932 82 9 H 1S 0.54162 83 2S 0.31783 84 10 C 1S 1.99262 85 2S 0.70383 86 2PX 0.61235 87 2PY 0.72533 88 2PZ 0.68247 89 3S 0.59626 90 3PX 0.32764 91 3PY 0.24315 92 3PZ 0.25788 93 4XX -0.01514 94 4YY 0.01156 95 4ZZ -0.00535 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 C 1S 1.99191 100 2S 0.70500 101 2PX 0.64894 102 2PY 0.74794 103 2PZ 0.68321 104 3S 0.50001 105 3PX 0.32196 106 3PY 0.20207 107 3PZ 0.30104 108 4XX -0.01177 109 4YY 0.00155 110 4ZZ -0.00527 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99191 115 2S 0.70502 116 2PX 0.64889 117 2PY 0.74799 118 2PZ 0.68317 119 3S 0.50001 120 3PX 0.32209 121 3PY 0.20198 122 3PZ 0.30102 123 4XX -0.01177 124 4YY 0.00154 125 4ZZ -0.00526 126 4XY 0.00869 127 4XZ 0.00540 128 4YZ 0.00997 129 13 C 1S 1.99262 130 2S 0.70384 131 2PX 0.61228 132 2PY 0.72538 133 2PZ 0.68249 134 3S 0.59611 135 3PX 0.32781 136 3PY 0.24307 137 3PZ 0.25792 138 4XX -0.01516 139 4YY 0.01157 140 4ZZ -0.00535 141 4XY 0.00395 142 4XZ 0.00661 143 4YZ 0.00631 144 14 C 1S 1.99220 145 2S 0.68131 146 2PX 0.72496 147 2PY 0.68458 148 2PZ 0.69615 149 3S 0.58939 150 3PX 0.33284 151 3PY 0.27013 152 3PZ 0.28727 153 4XX 0.00504 154 4YY -0.00216 155 4ZZ -0.00061 156 4XY 0.00717 157 4XZ 0.00968 158 4YZ 0.00762 159 15 C 1S 1.99220 160 2S 0.68132 161 2PX 0.72500 162 2PY 0.68458 163 2PZ 0.69614 164 3S 0.58934 165 3PX 0.33283 166 3PY 0.27009 167 3PZ 0.28726 168 4XX 0.00505 169 4YY -0.00217 170 4ZZ -0.00063 171 4XY 0.00716 172 4XZ 0.00969 173 4YZ 0.00762 174 16 H 1S 0.53359 175 2S 0.34359 176 17 H 1S 0.53307 177 2S 0.35111 178 18 H 1S 0.53307 179 2S 0.35109 180 19 H 1S 0.53358 181 2S 0.34362 182 20 H 1S 0.53199 183 2S 0.32148 184 21 H 1S 0.52953 185 2S 0.32408 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.52953 189 2S 0.32410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923817 0.490173 0.381041 -0.042175 0.230621 -0.039196 2 C 0.490173 4.923649 -0.042180 0.381016 -0.039178 0.230737 3 H 0.381041 -0.042180 0.540762 -0.000193 -0.036741 0.002499 4 H -0.042175 0.381016 -0.000193 0.540677 0.002501 -0.036735 5 O 0.230621 -0.039178 -0.036741 0.002501 8.190666 -0.042488 6 O -0.039196 0.230737 0.002499 -0.036735 -0.042488 8.190425 7 C -0.058182 -0.058176 0.005648 0.005651 0.255645 0.255657 8 H 0.003980 0.003985 0.000082 0.000081 -0.035457 -0.035466 9 H 0.004890 0.004884 -0.000394 -0.000394 -0.050958 -0.050951 10 C 0.109762 -0.006323 -0.018665 0.001040 -0.010804 -0.000388 11 C -0.016957 -0.022857 -0.004222 0.002111 0.000583 0.000474 12 C -0.022809 -0.016822 0.002103 -0.004211 0.000473 0.000577 13 C -0.006318 0.109593 0.001042 -0.018595 -0.000388 -0.010773 14 C -0.014398 -0.004087 0.000285 0.000457 0.000318 -0.004490 15 C -0.004157 -0.014436 0.000464 0.000286 -0.004487 0.000321 16 H -0.008919 0.001102 -0.000384 -0.000034 0.000524 -0.000011 17 H 0.000630 -0.000075 0.000299 0.000020 -0.000014 0.000001 18 H -0.000074 0.000632 0.000020 0.000297 0.000001 -0.000014 19 H 0.001096 -0.008889 -0.000033 -0.000376 -0.000011 0.000522 20 H 0.000551 -0.010520 -0.000050 0.000522 0.000124 0.013075 21 H 0.002067 0.000341 -0.000059 0.000003 0.000029 -0.000028 22 H -0.010488 0.000554 0.000522 -0.000050 0.013065 0.000123 23 H 0.000341 0.002063 0.000003 -0.000059 -0.000028 0.000029 7 8 9 10 11 12 1 C -0.058182 0.003980 0.004890 0.109762 -0.016957 -0.022809 2 C -0.058176 0.003985 0.004884 -0.006323 -0.022857 -0.016822 3 H 0.005648 0.000082 -0.000394 -0.018665 -0.004222 0.002103 4 H 0.005651 0.000081 -0.000394 0.001040 0.002111 -0.004211 5 O 0.255645 -0.035457 -0.050958 -0.010804 0.000583 0.000473 6 O 0.255657 -0.035466 -0.050951 -0.000388 0.000474 0.000577 7 C 4.669081 0.366224 0.360628 0.000261 -0.000127 -0.000126 8 H 0.366224 0.618261 -0.072743 -0.000074 0.000006 0.000006 9 H 0.360628 -0.072743 0.665546 0.000715 -0.000062 -0.000061 10 C 0.000261 -0.000074 0.000715 4.999341 0.553294 -0.043933 11 C -0.000127 0.000006 -0.000062 0.553294 4.906422 0.509956 12 C -0.000126 0.000006 -0.000061 -0.043933 0.509956 4.905979 13 C 0.000260 -0.000074 0.000714 -0.022713 -0.043960 0.553525 14 C -0.000450 0.000065 0.000525 -0.033010 -0.031229 -0.023524 15 C -0.000447 0.000065 0.000520 0.374460 -0.023510 -0.031232 16 H -0.000038 0.000000 0.000009 0.361916 -0.042418 0.007381 17 H 0.000000 0.000000 0.000000 -0.052132 0.367138 -0.051743 18 H 0.000000 0.000000 0.000000 0.006078 -0.051760 0.367126 19 H -0.000038 0.000000 0.000009 0.000136 0.007378 -0.042413 20 H -0.000291 0.000259 -0.001807 0.001384 0.001075 0.003489 21 H -0.000013 -0.000002 0.000088 -0.039440 -0.005872 0.001692 22 H -0.000291 0.000258 -0.001799 -0.033818 0.003497 0.001072 23 H -0.000014 -0.000002 0.000088 0.002388 0.001684 -0.005852 13 14 15 16 17 18 1 C -0.006318 -0.014398 -0.004157 -0.008919 0.000630 -0.000074 2 C 0.109593 -0.004087 -0.014436 0.001102 -0.000075 0.000632 3 H 0.001042 0.000285 0.000464 -0.000384 0.000299 0.000020 4 H -0.018595 0.000457 0.000286 -0.000034 0.000020 0.000297 5 O -0.000388 0.000318 -0.004487 0.000524 -0.000014 0.000001 6 O -0.010773 -0.004490 0.000321 -0.000011 0.000001 -0.000014 7 C 0.000260 -0.000450 -0.000447 -0.000038 0.000000 0.000000 8 H -0.000074 0.000065 0.000065 0.000000 0.000000 0.000000 9 H 0.000714 0.000525 0.000520 0.000009 0.000000 0.000000 10 C -0.022713 -0.033010 0.374460 0.361916 -0.052132 0.006078 11 C -0.043960 -0.031229 -0.023510 -0.042418 0.367138 -0.051760 12 C 0.553525 -0.023524 -0.031232 0.007381 -0.051743 0.367126 13 C 4.999151 0.374495 -0.033031 0.000137 0.006077 -0.052123 14 C 0.374495 5.060541 0.333671 0.005214 -0.000155 0.005698 15 C -0.033031 0.333671 5.060593 -0.051196 0.005698 -0.000156 16 H 0.000137 0.005214 -0.051196 0.613626 -0.007994 -0.000145 17 H 0.006077 -0.000155 0.005698 -0.007994 0.624213 -0.007409 18 H -0.052123 0.005698 -0.000156 -0.000145 -0.007409 0.624225 19 H 0.361914 -0.051198 0.005214 -0.000004 -0.000145 -0.007996 20 H -0.033827 0.352738 -0.027663 -0.000156 0.000017 -0.000199 21 H 0.002378 -0.034057 0.375809 -0.000655 -0.000050 -0.000001 22 H 0.001393 -0.027665 0.352760 -0.000669 -0.000199 0.000017 23 H -0.039427 0.375821 -0.034066 -0.000112 -0.000001 -0.000050 19 20 21 22 23 1 C 0.001096 0.000551 0.002067 -0.010488 0.000341 2 C -0.008889 -0.010520 0.000341 0.000554 0.002063 3 H -0.000033 -0.000050 -0.000059 0.000522 0.000003 4 H -0.000376 0.000522 0.000003 -0.000050 -0.000059 5 O -0.000011 0.000124 0.000029 0.013065 -0.000028 6 O 0.000522 0.013075 -0.000028 0.000123 0.000029 7 C -0.000038 -0.000291 -0.000013 -0.000291 -0.000014 8 H 0.000000 0.000259 -0.000002 0.000258 -0.000002 9 H 0.000009 -0.001807 0.000088 -0.001799 0.000088 10 C 0.000136 0.001384 -0.039440 -0.033818 0.002388 11 C 0.007378 0.001075 -0.005872 0.003497 0.001684 12 C -0.042413 0.003489 0.001692 0.001072 -0.005852 13 C 0.361914 -0.033827 0.002378 0.001393 -0.039427 14 C -0.051198 0.352738 -0.034057 -0.027665 0.375821 15 C 0.005214 -0.027663 0.375809 0.352760 -0.034066 16 H -0.000004 -0.000156 -0.000655 -0.000669 -0.000112 17 H -0.000145 0.000017 -0.000050 -0.000199 -0.000001 18 H -0.007996 -0.000199 -0.000001 0.000017 -0.000050 19 H 0.613627 -0.000664 -0.000112 -0.000156 -0.000657 20 H -0.000664 0.605994 0.004406 -0.012404 -0.042588 21 H -0.000112 0.004406 0.602087 -0.042554 -0.012443 22 H -0.000156 -0.012404 -0.042554 0.605892 0.004401 23 H -0.000657 -0.042588 -0.012443 0.004401 0.602112 Mulliken charges: 1 1 C 0.074703 2 C 0.074814 3 H 0.168149 4 H 0.168157 5 O -0.473995 6 O -0.473900 7 C 0.199138 8 H 0.150545 9 H 0.140553 10 C -0.149476 11 C -0.110643 12 C -0.110653 13 C -0.149449 14 C -0.285565 15 C -0.285484 16 H 0.122825 17 H 0.115824 18 H 0.115832 19 H 0.122794 20 H 0.146535 21 H 0.146386 22 H 0.146539 23 H 0.146368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242853 2 C 0.242971 5 O -0.473995 6 O -0.473900 7 C 0.490237 10 C -0.026651 11 C 0.005181 12 C 0.005180 13 C -0.026655 14 C 0.007339 15 C 0.007441 APT charges: 1 1 C 0.345587 2 C 0.346131 3 H 0.008077 4 H 0.008149 5 O -0.678283 6 O -0.678871 7 C 0.788398 8 H -0.078303 9 H -0.070696 10 C 0.123754 11 C -0.099537 12 C -0.098824 13 C 0.123253 14 C 0.069007 15 C 0.068934 16 H -0.027076 17 H 0.001929 18 H 0.001899 19 H -0.027104 20 H -0.021324 21 H -0.041892 22 H -0.021291 23 H -0.041917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353665 2 C 0.354280 5 O -0.678283 6 O -0.678871 7 C 0.639398 10 C 0.096677 11 C -0.097608 12 C -0.096924 13 C 0.096149 14 C 0.005766 15 C 0.005751 Electronic spatial extent (au): = 1462.9786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2908 Y= -0.0003 Z= -0.2501 Tot= 0.3836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0623 YY= -66.2578 ZZ= -61.0975 XY= 0.0006 XZ= -2.5917 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5898 YY= -1.7853 ZZ= 3.3750 XY= 0.0006 XZ= -2.5917 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3401 YYY= 0.0062 ZZZ= -4.5925 XYY= 4.5859 XXY= -0.0057 XXZ= 2.3263 XZZ= -4.2922 YZZ= -0.0023 YYZ= -4.6283 XYZ= 0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4545 YYYY= -454.0245 ZZZZ= -400.8222 XXXY= 0.0106 XXXZ= -25.2396 YYYX= -0.0050 YYYZ= -0.0026 ZZZX= 1.4224 ZZZY= 0.0111 XXYY= -270.3303 XXZZ= -230.4752 YYZZ= -137.0198 XXYZ= -0.0151 YYXZ= -2.4748 ZZXY= -0.0044 N-N= 6.505189039150D+02 E-N=-2.466006136223D+03 KE= 4.958565669444D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176856 29.026247 2 O -19.176806 29.026256 3 O -10.292289 15.888378 4 O -10.238599 15.880973 5 O -10.238018 15.892083 6 O -10.186445 15.889300 7 O -10.186417 15.885213 8 O -10.180382 15.882774 9 O -10.180205 15.889171 10 O -10.169365 15.876092 11 O -10.168862 15.885782 12 O -1.107164 2.296513 13 O -1.013190 2.785730 14 O -0.829087 1.400543 15 O -0.765902 1.721663 16 O -0.733699 1.473736 17 O -0.728682 1.513931 18 O -0.643749 1.895222 19 O -0.614525 1.756497 20 O -0.603999 1.457264 21 O -0.584678 1.408545 22 O -0.532367 1.336022 23 O -0.511533 1.178939 24 O -0.494182 0.996089 25 O -0.470197 1.352456 26 O -0.446698 1.573942 27 O -0.443562 1.141546 28 O -0.441033 1.575155 29 O -0.405579 1.357402 30 O -0.397905 1.212946 31 O -0.389640 1.718687 32 O -0.384150 1.292483 33 O -0.373288 1.575367 34 O -0.355252 2.366023 35 O -0.348803 1.413839 36 O -0.328592 1.797295 37 O -0.319429 1.470066 38 O -0.317081 1.391369 39 O -0.286266 1.368511 40 O -0.198014 1.279551 41 O -0.185598 1.798682 42 V -0.006978 1.479589 43 V 0.010159 1.673826 44 V 0.083777 0.940003 45 V 0.112324 0.984412 46 V 0.119128 1.769847 47 V 0.122472 1.842537 48 V 0.123153 1.000783 49 V 0.135170 1.073299 50 V 0.144238 1.535272 51 V 0.145256 1.041199 52 V 0.163955 1.653459 53 V 0.171433 1.388077 54 V 0.177632 1.367950 55 V 0.192714 1.270927 56 V 0.197775 2.353730 57 V 0.202998 1.219567 58 V 0.228869 1.314339 59 V 0.236106 1.143476 60 V 0.242713 1.412512 61 V 0.249100 1.439818 62 V 0.304383 1.683501 63 V 0.313625 1.479590 64 V 0.326608 1.752203 65 V 0.370112 2.525675 66 V 0.432154 1.929455 67 V 0.473993 1.814370 68 V 0.477974 1.842696 69 V 0.491406 1.615949 70 V 0.508296 2.036045 71 V 0.523159 2.095732 72 V 0.546515 2.522276 73 V 0.547852 1.755868 74 V 0.548661 2.108489 75 V 0.568904 2.371685 76 V 0.579345 2.171853 77 V 0.607428 2.323755 78 V 0.613340 1.950892 79 V 0.618225 1.942439 80 V 0.636290 2.359002 81 V 0.663086 2.521720 82 V 0.678616 2.531931 83 V 0.712852 2.399441 84 V 0.722920 2.418551 85 V 0.740942 2.512559 86 V 0.751911 2.579572 87 V 0.775373 2.174768 88 V 0.795747 2.393449 89 V 0.798770 2.614771 90 V 0.810717 2.533054 91 V 0.828459 2.500720 92 V 0.842060 2.285901 93 V 0.854436 2.766110 94 V 0.864516 2.706251 95 V 0.880593 2.597085 96 V 0.884437 2.489899 97 V 0.885201 2.709991 98 V 0.887088 2.868657 99 V 0.898058 2.577258 100 V 0.913850 2.700589 101 V 0.937169 2.656633 102 V 0.940305 2.589487 103 V 0.951205 2.714489 104 V 1.007947 2.256467 105 V 1.014390 2.336391 106 V 1.022955 2.836013 107 V 1.027205 2.464866 108 V 1.092072 3.076039 109 V 1.099185 2.654876 110 V 1.114149 2.823351 111 V 1.149147 2.615831 112 V 1.151846 2.999706 113 V 1.189354 2.470526 114 V 1.204060 2.548263 115 V 1.251278 2.394727 116 V 1.264376 2.522491 117 V 1.367232 2.620090 118 V 1.370455 2.851580 119 V 1.398291 2.557446 120 V 1.427049 2.655210 121 V 1.432171 2.569768 122 V 1.438585 2.643703 123 V 1.475708 2.604509 124 V 1.491970 2.727274 125 V 1.526438 2.731850 126 V 1.585304 2.729214 127 V 1.640000 2.848113 128 V 1.661172 2.868028 129 V 1.720449 2.847084 130 V 1.723475 2.956652 131 V 1.758401 2.889936 132 V 1.770845 3.084057 133 V 1.794188 3.089704 134 V 1.859958 3.080223 135 V 1.877732 3.222963 136 V 1.885303 3.368809 137 V 1.908422 3.243945 138 V 1.935576 3.247671 139 V 1.958228 3.419064 140 V 1.976538 3.549357 141 V 1.978344 3.693090 142 V 1.980956 3.558245 143 V 2.000533 3.502214 144 V 2.019332 3.667275 145 V 2.041690 3.521040 146 V 2.088895 3.490815 147 V 2.120213 3.689754 148 V 2.140819 3.517840 149 V 2.160152 3.640605 150 V 2.230132 3.506061 151 V 2.254858 3.549669 152 V 2.261958 3.557703 153 V 2.279951 3.600186 154 V 2.291906 3.680596 155 V 2.309593 3.816929 156 V 2.318550 3.601965 157 V 2.371123 3.779070 158 V 2.401508 3.845006 159 V 2.434284 3.874824 160 V 2.448080 3.771345 161 V 2.451436 3.854226 162 V 2.484106 3.927559 163 V 2.522235 3.909242 164 V 2.545354 4.007346 165 V 2.598844 4.362432 166 V 2.627410 4.427998 167 V 2.645163 4.262222 168 V 2.675656 4.223157 169 V 2.692940 4.304468 170 V 2.694412 4.368926 171 V 2.736146 4.291540 172 V 2.765917 4.302981 173 V 2.803777 4.577421 174 V 2.866799 4.485723 175 V 2.879965 4.651956 176 V 2.944570 4.768154 177 V 3.105696 4.916707 178 V 3.131205 4.838640 179 V 4.006158 10.862220 180 V 4.105638 10.794579 181 V 4.127662 10.147699 182 V 4.252072 10.394771 183 V 4.268097 10.250305 184 V 4.362040 10.479250 185 V 4.370173 10.258679 186 V 4.448556 10.340533 187 V 4.489347 10.367767 188 V 4.649643 10.705450 189 V 4.874337 11.551827 Total kinetic energy from orbitals= 4.958565669444D+02 Exact polarizability: 121.194 0.005 96.578 -6.400 -0.007 86.094 Approx polarizability: 204.032 0.034 180.120 -8.212 0.000 127.243 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.7925 -6.5228 0.0008 0.0008 0.0008 1.6532 Low frequencies --- 12.5533 98.4922 123.1844 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6335299 5.1144122 9.0215688 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.7925 98.4874 123.1812 Red. masses -- 6.9485 4.2689 2.4724 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4142 0.0097 10.1100 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 0.02 2 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 0.02 3 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 -0.04 0.00 0.01 4 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 -0.04 0.00 0.01 5 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 0.09 0.01 0.13 6 8 0.03 0.02 -0.03 -0.03 0.08 0.15 0.09 -0.01 0.13 7 6 0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 -0.15 8 1 0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 -0.63 9 1 0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 -0.06 10 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 0.01 0.00 -0.03 11 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 0.02 0.00 -0.02 12 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 0.02 0.00 -0.02 13 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.07 -0.15 -0.02 -0.03 0.00 -0.04 15 6 0.00 0.00 0.02 -0.07 -0.15 0.02 -0.03 0.00 -0.04 16 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 0.02 0.00 -0.03 17 1 0.16 0.01 0.14 -0.14 0.17 0.03 0.03 0.00 -0.01 18 1 0.16 -0.01 0.14 0.14 0.17 -0.03 0.03 0.00 -0.01 19 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 0.02 0.00 -0.03 20 1 0.03 0.01 0.14 0.09 -0.24 -0.08 -0.04 0.01 -0.08 21 1 0.11 0.02 -0.11 -0.07 -0.10 -0.02 -0.05 0.01 -0.02 22 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 -0.04 -0.01 -0.08 23 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 -0.06 -0.01 -0.02 4 5 6 A A A Frequencies -- 135.0798 172.9251 200.0451 Red. masses -- 4.5188 4.0348 1.8494 Frc consts -- 0.0486 0.0711 0.0436 IR Inten -- 0.0263 0.4423 0.0463 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 2 6 -0.06 0.07 -0.09 -0.02 0.01 -0.09 -0.01 0.02 0.00 3 1 -0.09 0.09 0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 4 1 0.09 0.09 -0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 5 8 0.08 0.02 0.18 0.12 0.00 0.09 0.04 0.01 0.05 6 8 -0.08 0.02 -0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 7 6 0.00 -0.02 0.00 0.19 0.00 0.16 0.00 0.00 0.00 8 1 0.00 0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 9 1 0.00 -0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 10 6 -0.21 -0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 11 6 -0.08 -0.02 -0.08 0.05 0.00 0.06 0.02 -0.03 0.02 12 6 0.08 -0.02 0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 13 6 0.21 -0.07 0.16 -0.04 0.00 -0.05 0.00 -0.02 0.01 14 6 -0.03 0.01 0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 15 6 0.03 0.01 -0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 16 1 -0.28 -0.08 -0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 17 1 -0.16 -0.05 -0.15 0.15 0.00 0.13 0.06 -0.02 0.06 18 1 0.16 -0.05 0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 19 1 0.28 -0.08 0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 20 1 -0.10 0.05 -0.12 -0.24 -0.02 -0.23 0.31 -0.16 0.31 21 1 0.20 0.04 -0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 22 1 0.10 0.05 0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 23 1 -0.20 0.04 0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.2702 278.3922 369.6470 Red. masses -- 6.9536 4.5424 3.0240 Frc consts -- 0.2445 0.2074 0.2434 IR Inten -- 0.3914 0.2547 0.6312 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 2 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 0.12 0.00 0.16 3 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 0.18 -0.01 0.17 4 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 0.18 0.01 0.17 5 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 6 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 7 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 8 1 0.00 0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 9 1 0.00 -0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 10 6 0.06 0.10 0.08 0.05 -0.01 -0.10 0.12 0.01 0.04 11 6 0.02 0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 12 6 -0.02 0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 13 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 0.12 -0.01 0.04 14 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 15 6 0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 16 1 0.00 0.09 0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 17 1 0.02 0.14 0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 18 1 -0.02 0.14 -0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 19 1 0.00 0.09 -0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 20 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 21 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 22 1 0.05 0.10 0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 23 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8138 539.4641 592.9104 Red. masses -- 4.7161 4.0285 3.8958 Frc consts -- 0.7165 0.6907 0.8069 IR Inten -- 6.5662 0.8390 0.0390 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 2 6 -0.20 0.00 -0.17 0.01 0.00 0.03 -0.19 0.00 -0.18 3 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.22 4 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 5 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 6 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 10 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 11 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.03 0.06 -0.17 12 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 13 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 14 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.05 15 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.07 -0.04 16 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.01 0.02 17 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.03 -0.34 18 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 19 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.03 -0.02 20 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 21 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.12 22 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.06 -0.08 -0.25 23 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6367 707.4064 745.7582 Red. masses -- 5.4309 1.2350 5.6448 Frc consts -- 1.1352 0.3641 1.8497 IR Inten -- 0.8902 31.6246 1.8686 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.08 -0.01 -0.02 0.03 -0.09 0.02 0.09 2 6 0.05 0.02 0.07 -0.01 0.02 0.03 -0.09 -0.02 0.09 3 1 0.21 0.00 0.15 0.26 0.06 0.19 0.14 -0.22 -0.04 4 1 0.20 0.00 0.14 0.26 -0.06 0.19 0.14 0.22 -0.04 5 8 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 0.36 0.00 6 8 0.01 -0.01 -0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 7 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.13 0.00 -0.13 8 1 0.01 0.00 -0.01 0.02 0.00 -0.01 0.15 0.00 -0.10 9 1 0.02 0.00 -0.01 0.03 0.00 -0.02 0.26 0.00 -0.18 10 6 -0.01 0.31 -0.02 -0.02 -0.05 -0.01 -0.01 -0.01 -0.01 11 6 -0.14 0.03 0.16 0.04 0.02 0.04 -0.03 -0.01 -0.04 12 6 -0.14 -0.03 0.17 0.04 -0.02 0.04 -0.03 0.01 -0.04 13 6 -0.02 -0.31 -0.02 -0.01 0.05 -0.01 -0.01 0.01 -0.01 14 6 0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 15 6 0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 16 1 -0.05 0.30 -0.09 -0.39 -0.11 -0.24 0.20 0.02 0.13 17 1 -0.04 -0.21 0.07 -0.31 -0.03 -0.24 0.27 0.07 0.22 18 1 -0.03 0.21 0.09 -0.31 0.03 -0.24 0.27 -0.07 0.22 19 1 -0.04 -0.30 -0.09 -0.39 0.11 -0.24 0.20 -0.02 0.13 20 1 0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 -0.04 0.07 21 1 0.13 -0.11 -0.19 0.01 -0.01 -0.02 0.05 -0.04 -0.05 22 1 0.09 -0.04 0.03 0.00 0.02 -0.02 0.03 0.04 0.07 23 1 0.14 0.11 -0.20 0.01 0.01 -0.02 0.05 0.04 -0.05 16 17 18 A A A Frequencies -- 782.9097 812.0103 834.9222 Red. masses -- 1.2028 1.8129 1.4815 Frc consts -- 0.4344 0.7043 0.6085 IR Inten -- 8.7020 0.0034 19.2972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 2 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 3 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 4 1 0.37 -0.21 0.32 -0.17 0.05 -0.21 0.36 -0.21 0.42 5 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 6 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 7 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 9 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 10 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 11 6 -0.03 0.00 -0.03 0.10 0.04 0.03 0.06 0.01 0.00 12 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 13 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 14 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 15 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 16 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 17 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.05 -0.18 18 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 19 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 20 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.02 -0.01 0.05 21 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.01 0.15 22 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.02 -0.05 23 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1137 855.6279 875.8156 Red. masses -- 2.2473 1.4306 3.2597 Frc consts -- 0.9345 0.6171 1.4732 IR Inten -- 0.0201 0.2024 20.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 3 1 0.04 0.04 0.04 0.18 0.12 0.16 0.35 0.38 0.20 4 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.34 0.38 -0.19 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 10 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 11 6 -0.05 -0.01 0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 12 6 -0.05 0.01 0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 13 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 14 6 0.11 0.14 -0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 15 6 0.11 -0.14 -0.10 0.05 0.06 0.08 0.02 0.01 -0.01 16 1 0.00 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 17 1 -0.03 0.02 0.09 0.26 -0.01 0.15 -0.13 0.01 -0.10 18 1 -0.03 -0.02 0.09 0.26 0.01 0.14 0.14 0.01 0.10 19 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 20 1 -0.08 0.41 -0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 21 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 22 1 -0.08 -0.41 -0.35 -0.13 -0.17 -0.17 0.01 0.03 -0.05 23 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.7985 948.6667 961.8633 Red. masses -- 2.2215 3.1674 1.2945 Frc consts -- 1.1194 1.6795 0.7056 IR Inten -- 0.6121 48.4469 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 2 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 3 1 -0.01 -0.10 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 4 1 0.01 -0.10 0.11 -0.39 -0.19 0.06 0.12 -0.20 0.15 5 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 6 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 7 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 8 1 0.00 -0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 10 6 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 11 6 -0.04 0.04 0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 12 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.02 0.04 13 6 -0.01 -0.12 -0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 14 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 15 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 16 1 0.05 -0.11 0.26 -0.06 0.02 -0.08 0.50 0.07 0.15 17 1 -0.22 0.24 0.07 0.22 -0.03 0.11 -0.25 -0.10 -0.20 18 1 0.22 0.24 -0.07 -0.22 -0.03 -0.11 -0.24 0.09 -0.19 19 1 -0.05 -0.11 -0.25 0.05 0.02 0.08 0.50 -0.07 0.16 20 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 21 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.01 0.15 -0.02 22 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 23 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 25 26 27 A A A Frequencies -- 962.5127 1007.0664 1012.0819 Red. masses -- 1.7861 5.4090 1.7597 Frc consts -- 0.9749 3.2321 1.0620 IR Inten -- 12.9405 19.7129 7.3872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.21 -0.06 0.18 -0.02 -0.02 -0.01 2 6 0.01 0.01 0.01 -0.21 0.06 0.18 0.02 -0.01 0.01 3 1 -0.07 0.04 -0.01 -0.15 -0.24 0.08 0.08 0.01 0.05 4 1 0.08 0.04 0.01 -0.15 0.24 0.08 -0.08 0.01 -0.05 5 8 0.00 -0.02 0.00 0.05 -0.16 -0.02 0.01 0.01 0.00 6 8 0.00 -0.02 0.00 0.05 0.17 -0.02 -0.01 0.01 0.00 7 6 0.00 0.03 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 8 1 0.00 0.06 0.00 0.27 0.00 -0.26 0.00 -0.02 0.00 9 1 0.00 0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 10 6 0.01 -0.10 0.02 -0.02 -0.03 -0.04 -0.05 -0.09 -0.04 11 6 -0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 0.06 -0.05 12 6 0.03 0.04 0.12 0.00 0.00 0.03 -0.08 0.06 0.05 13 6 -0.01 -0.10 -0.02 -0.02 0.03 -0.04 0.05 -0.09 0.04 14 6 -0.02 0.04 -0.06 0.01 -0.02 0.01 0.02 0.03 -0.08 15 6 0.02 0.04 0.06 0.01 0.02 0.00 -0.02 0.03 0.08 16 1 -0.12 -0.11 0.01 0.23 0.01 0.02 0.49 0.00 0.33 17 1 0.51 0.13 0.32 -0.08 -0.01 -0.03 -0.15 -0.03 -0.27 18 1 -0.52 0.13 -0.33 -0.09 0.01 -0.04 0.15 -0.02 0.27 19 1 0.14 -0.12 0.00 0.24 0.00 0.03 -0.48 0.00 -0.34 20 1 0.02 0.06 0.09 -0.02 0.04 0.00 0.04 0.01 -0.05 21 1 -0.06 0.08 0.12 -0.04 0.12 0.00 -0.01 0.05 0.06 22 1 -0.02 0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 0.05 23 1 0.06 0.07 -0.12 -0.04 -0.12 0.00 0.02 0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2022 1053.6360 1071.1042 Red. masses -- 2.7689 1.9941 2.0406 Frc consts -- 1.7047 1.3043 1.3793 IR Inten -- 5.1991 5.9386 96.9466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 2 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 3 1 0.01 0.13 0.09 -0.06 0.00 0.03 -0.29 0.50 0.17 4 1 0.01 -0.13 0.08 0.06 0.00 -0.03 -0.30 -0.50 0.16 5 8 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 6 8 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.07 0.00 0.06 7 6 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 8 1 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.11 9 1 0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 -0.11 10 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 11 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 12 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 13 6 -0.05 -0.14 -0.02 0.07 0.04 0.05 0.03 0.00 0.04 14 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 15 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 16 1 -0.15 0.17 0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 17 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 18 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 19 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 20 1 -0.05 0.32 0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 21 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 22 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 23 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.3681 1111.4502 1158.1862 Red. masses -- 3.1535 1.7231 1.4831 Frc consts -- 2.2293 1.2541 1.1721 IR Inten -- 0.6431 0.6274 6.9787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 2 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 3 1 -0.59 -0.11 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 4 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 5 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 6 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 7 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 8 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 9 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 10 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 11 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 12 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 13 6 -0.02 -0.01 -0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 14 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 15 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 16 1 -0.04 -0.03 -0.02 -0.10 0.03 0.31 0.02 0.00 -0.02 17 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 18 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 19 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 20 1 -0.01 0.04 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 21 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 22 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 23 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5451 1184.8108 1206.2048 Red. masses -- 1.1411 1.1723 1.8396 Frc consts -- 0.9434 0.9696 1.5769 IR Inten -- 46.9572 0.1450 208.1485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 2 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 3 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 0.31 0.18 4 1 0.00 -0.03 0.05 0.00 0.01 -0.01 -0.31 -0.31 0.18 5 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 6 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 7 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 8 1 -0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 9 1 0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.03 10 6 -0.02 0.00 0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 11 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 12 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 13 6 -0.02 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 14 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 15 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 16 1 -0.20 0.02 0.39 -0.28 0.05 0.44 0.10 0.00 -0.18 17 1 0.18 -0.40 -0.16 0.15 -0.34 -0.14 -0.10 0.23 0.09 18 1 0.16 0.36 -0.15 -0.17 -0.38 0.15 -0.10 -0.23 0.09 19 1 -0.17 -0.02 0.34 0.30 0.05 -0.48 0.10 0.00 -0.18 20 1 0.06 -0.28 -0.19 -0.02 0.08 0.05 0.02 -0.01 -0.02 21 1 -0.02 -0.02 0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 22 1 0.06 0.29 -0.19 0.01 0.04 -0.03 0.02 0.01 -0.02 23 1 -0.02 0.03 0.05 0.00 0.10 0.04 -0.07 0.27 0.20 37 38 39 A A A Frequencies -- 1208.1403 1236.3018 1298.8743 Red. masses -- 1.0528 1.1808 1.0917 Frc consts -- 0.9054 1.0633 1.0852 IR Inten -- 0.0169 22.3590 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 2 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 3 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 4 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 5 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 6 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 7 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 9 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 10 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 15 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 16 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 17 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 18 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 19 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 20 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 21 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 22 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 23 1 0.00 0.01 0.00 0.11 -0.41 -0.33 -0.04 0.51 0.21 40 41 42 A A A Frequencies -- 1307.2713 1318.6935 1371.3492 Red. masses -- 1.2655 1.9462 1.3134 Frc consts -- 1.2742 1.9940 1.4552 IR Inten -- 0.0002 6.0274 0.8597 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 2 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 3 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 4 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 5 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 6 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 9 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 10 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 13 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 14 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 15 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 16 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.16 -0.01 0.28 17 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 18 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 19 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.16 -0.01 -0.28 20 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 21 1 0.01 0.05 -0.03 0.07 0.23 -0.18 -0.08 -0.24 0.18 22 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 23 1 -0.01 0.05 0.03 0.07 -0.22 -0.17 0.08 -0.24 -0.19 43 44 45 A A A Frequencies -- 1403.4417 1453.7441 1464.5149 Red. masses -- 1.5889 2.5666 1.3329 Frc consts -- 1.8439 3.1959 1.6843 IR Inten -- 2.7731 81.1473 4.2212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 2 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 3 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.13 0.05 4 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 5 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 6 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 7 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 8 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 9 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 10 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 11 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 12 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 13 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 14 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 15 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 16 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 17 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 18 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 19 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 20 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 21 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 22 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 23 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8296 1521.1363 1540.2609 Red. masses -- 1.9112 1.1015 1.2953 Frc consts -- 2.4759 1.5016 1.8105 IR Inten -- 16.9853 1.3327 6.1837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 2 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 3 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 4 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 9 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 10 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 11 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 12 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 13 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 14 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 15 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 16 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 17 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 18 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 19 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 20 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 21 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 22 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 23 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 49 50 51 A A A Frequencies -- 1559.6105 1583.0053 1601.7458 Red. masses -- 2.9923 1.0961 3.6477 Frc consts -- 4.2883 1.6183 5.5139 IR Inten -- 8.0310 7.1286 1.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 4 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 5 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 8 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 9 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 10 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 11 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 12 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 13 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 14 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 15 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 16 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 17 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 18 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 19 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 20 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 21 1 -0.28 0.08 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 22 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 23 1 -0.28 -0.09 0.22 0.04 0.03 -0.03 0.11 0.07 -0.09 52 53 54 A A A Frequencies -- 3017.3997 3021.0695 3036.3218 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7594 5.6747 5.8095 IR Inten -- 20.5798 106.6888 72.4953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.52 0.00 -0.11 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.19 0.00 0.82 -0.01 0.00 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 0.04 0.00 0.00 0.00 0.02 -0.02 0.04 15 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 0.02 0.04 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.12 0.04 -0.02 0.04 0.01 -0.01 0.19 0.07 -0.04 21 1 0.46 0.22 0.47 -0.02 -0.01 -0.02 -0.45 -0.21 -0.45 22 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 0.19 -0.07 -0.04 23 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 -0.45 0.21 -0.45 55 56 57 A A A Frequencies -- 3061.3569 3069.0676 3087.3363 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1585 6.0493 6.1417 IR Inten -- 86.4454 7.6614 35.8870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.84 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 9 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.06 -0.02 0.01 0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.06 -0.02 -0.01 0.06 -0.02 0.00 16 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 20 1 0.06 0.02 -0.02 0.63 0.25 -0.18 -0.60 -0.24 0.18 21 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 -0.12 -0.07 -0.14 22 1 0.06 -0.02 -0.02 -0.62 0.24 0.18 -0.61 0.24 0.18 23 1 0.00 0.00 0.00 0.07 -0.04 0.09 -0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4836 3159.2479 3171.8784 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9110 5.7987 49.5620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 11 6 0.02 0.02 -0.03 0.01 0.01 -0.02 0.02 0.02 -0.03 12 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.02 0.02 0.03 13 6 -0.01 -0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 0.05 -0.49 0.04 17 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 -0.25 -0.25 0.36 18 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 0.25 -0.25 -0.36 19 1 0.05 0.50 0.05 -0.07 -0.63 -0.06 -0.05 -0.49 -0.04 20 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 22 1 -0.02 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8015 3290.8537 3307.5932 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9542 7.0983 IR Inten -- 30.7694 0.0875 1.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 2 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.05 3 1 0.00 0.00 0.00 -0.18 -0.44 0.53 -0.17 -0.43 0.52 4 1 0.00 0.00 0.00 0.18 -0.42 -0.52 -0.18 0.44 0.53 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.874691782.224881902.54437 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 -0.00019 Z 0.01598 0.00019 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91003 1.01263 0.94859 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.9 (Joules/Mol) 121.69836 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 177.23 194.35 248.80 287.82 (Kelvin) 351.45 400.54 531.84 730.63 776.17 853.06 856.99 1017.80 1072.98 1126.43 1168.30 1201.27 1208.73 1231.06 1260.10 1330.58 1364.92 1383.90 1384.84 1448.94 1456.16 1470.72 1515.95 1541.08 1575.99 1599.13 1666.37 1704.29 1704.68 1735.46 1738.24 1778.76 1868.79 1880.87 1897.30 1973.06 2019.24 2091.61 2107.11 2133.46 2188.57 2216.09 2243.93 2277.59 2304.55 4341.36 4346.64 4368.58 4404.60 4415.70 4441.98 4537.15 4545.45 4563.62 4583.65 4734.80 4758.88 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159502 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.083 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.551 Vibrational 125.770 30.638 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.050 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.430867D-73 -73.365657 -168.930668 Total V=0 0.691442D+16 15.839756 36.472385 Vib (Bot) 0.912182D-87 -87.039919 -200.416819 Vib (Bot) 1 0.208440D+01 0.318981 0.734482 Vib (Bot) 2 0.165776D+01 0.219522 0.505468 Vib (Bot) 3 0.150726D+01 0.178189 0.410296 Vib (Bot) 4 0.116427D+01 0.066055 0.152098 Vib (Bot) 5 0.996735D+00 -0.001420 -0.003271 Vib (Bot) 6 0.801148D+00 -0.096287 -0.221710 Vib (Bot) 7 0.691200D+00 -0.160397 -0.369327 Vib (Bot) 8 0.492640D+00 -0.307470 -0.707976 Vib (Bot) 9 0.321397D+00 -0.492958 -1.135078 Vib (Bot) 10 0.293838D+00 -0.531891 -1.224725 Vib (Bot) 11 0.253677D+00 -0.595720 -1.371695 Vib (Bot) 12 0.251814D+00 -0.598921 -1.379066 Vib (V=0) 0.146384D+03 2.165494 4.986235 Vib (V=0) 1 0.264353D+01 0.422185 0.972116 Vib (V=0) 2 0.223152D+01 0.348602 0.802685 Vib (V=0) 3 0.208803D+01 0.319737 0.736222 Vib (V=0) 4 0.176710D+01 0.247260 0.569338 Vib (V=0) 5 0.161511D+01 0.208203 0.479406 Vib (V=0) 6 0.144437D+01 0.159679 0.367674 Vib (V=0) 7 0.135309D+01 0.131326 0.302388 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109439D+01 0.039171 0.090195 Vib (V=0) 10 0.107995D+01 0.033403 0.076914 Vib (V=0) 11 0.106067D+01 0.025581 0.058902 Vib (V=0) 12 0.105983D+01 0.025236 0.058109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640740D+06 5.806682 13.370380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002257 0.000011543 0.000003957 2 6 0.000009180 -0.000026244 -0.000024927 3 1 -0.000023576 -0.000005279 0.000009195 4 1 -0.000004816 0.000000418 -0.000004099 5 8 0.000006346 0.000020655 -0.000010404 6 8 -0.000019529 0.000027295 0.000016068 7 6 -0.000018487 -0.000019248 0.000000214 8 1 0.000000325 -0.000000013 0.000000040 9 1 0.000006332 -0.000007752 0.000016612 10 6 0.000019109 -0.000010724 0.000005178 11 6 -0.000007912 -0.000006057 -0.000017832 12 6 -0.000006874 0.000018453 0.000000909 13 6 0.000033376 -0.000002298 -0.000004141 14 6 0.000012080 -0.000007914 -0.000021661 15 6 -0.000008191 0.000014235 0.000011963 16 1 -0.000000547 -0.000000123 0.000000352 17 1 -0.000000300 0.000000315 0.000000734 18 1 -0.000003741 0.000002237 0.000003468 19 1 -0.000001661 -0.000001156 0.000008413 20 1 -0.000003265 -0.000014161 0.000001454 21 1 0.000004363 -0.000003596 0.000001700 22 1 0.000011234 0.000014129 0.000009150 23 1 -0.000005702 -0.000004713 -0.000006345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033376 RMS 0.000011860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017047 RMS 0.000005383 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 --- -0.03190 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02136 0.02234 Eigenvalues --- 0.02574 0.02660 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06811 0.07162 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12618 0.15481 0.16304 Eigenvalues --- 0.18367 0.18746 0.23370 0.24268 0.26917 Eigenvalues --- 0.27588 0.29671 0.30157 0.30784 0.32288 Eigenvalues --- 0.32447 0.32888 0.34624 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38192 0.38370 Eigenvalues --- 0.41334 0.41740 0.43947 Eigenvalue 1 is -3.19D-02 should be greater than 0.000000 Eigenvector: R4 R7 D2 D4 D11 1 0.56576 0.56509 -0.16955 0.16944 0.14502 D23 D3 D7 R1 D52 1 -0.14482 -0.11843 0.11828 -0.11438 -0.11057 Angle between quadratic step and forces= 69.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033502 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 -0.00001 0.00000 -0.00003 -0.00003 2.62532 R2 2.03578 0.00000 0.00000 -0.00003 -0.00003 2.03575 R3 2.63231 0.00000 0.00000 -0.00011 -0.00011 2.63221 R4 4.37439 -0.00001 0.00000 0.00112 0.00112 4.37550 R5 2.03572 0.00000 0.00000 0.00002 0.00002 2.03575 R6 2.63210 0.00001 0.00000 0.00011 0.00011 2.63220 R7 4.37745 -0.00001 0.00000 -0.00188 -0.00188 4.37557 R8 2.69183 -0.00001 0.00000 -0.00004 -0.00004 2.69179 R9 2.69174 0.00001 0.00000 0.00005 0.00005 2.69179 R10 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 R11 2.07614 0.00001 0.00000 0.00004 0.00004 2.07618 R12 4.44118 -0.00001 0.00000 -0.00004 -0.00004 4.44114 R13 4.44273 -0.00001 0.00000 -0.00160 -0.00160 4.44113 R14 2.62032 0.00002 0.00000 0.00003 0.00003 2.62035 R15 2.86318 0.00001 0.00000 -0.00001 -0.00001 2.86317 R16 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R17 2.66021 0.00001 0.00000 0.00001 0.00001 2.66022 R18 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.62026 0.00000 0.00000 0.00009 0.00009 2.62034 R20 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R21 2.86317 -0.00001 0.00000 0.00000 0.00000 2.86317 R22 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R23 2.94463 -0.00001 0.00000 -0.00010 -0.00010 2.94453 R24 2.07032 -0.00001 0.00000 -0.00004 -0.00004 2.07028 R25 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R26 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 A1 2.21821 0.00000 0.00000 0.00028 0.00028 2.21850 A2 1.90220 0.00000 0.00000 0.00007 0.00007 1.90226 A3 1.86451 0.00001 0.00000 -0.00020 -0.00020 1.86431 A4 1.99432 0.00000 0.00000 0.00019 0.00019 1.99451 A5 1.54477 -0.00001 0.00000 -0.00056 -0.00056 1.54420 A6 1.86568 0.00000 0.00000 -0.00007 -0.00007 1.86560 A7 2.21859 0.00000 0.00000 -0.00009 -0.00009 2.21850 A8 1.90231 0.00001 0.00000 -0.00004 -0.00004 1.90226 A9 1.86405 0.00000 0.00000 0.00025 0.00025 1.86430 A10 1.99450 0.00000 0.00000 0.00001 0.00001 1.99451 A11 1.54389 0.00000 0.00000 0.00031 0.00031 1.54419 A12 1.86603 -0.00001 0.00000 -0.00043 -0.00043 1.86560 A13 1.86544 0.00001 0.00000 0.00002 0.00002 1.86546 A14 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86546 A15 1.87430 -0.00001 0.00000 0.00001 0.00001 1.87432 A16 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A17 1.91787 0.00001 0.00000 0.00002 0.00002 1.91789 A18 1.91614 0.00000 0.00000 0.00000 0.00000 1.91615 A19 1.91781 0.00001 0.00000 0.00008 0.00008 1.91789 A20 1.92098 -0.00001 0.00000 -0.00006 -0.00006 1.92092 A21 1.82416 -0.00001 0.00000 -0.00021 -0.00021 1.82395 A22 1.82403 0.00000 0.00000 -0.00008 -0.00008 1.82395 A23 1.05546 0.00000 0.00000 0.00008 0.00008 1.05554 A24 1.72763 -0.00001 0.00000 -0.00027 -0.00027 1.72736 A25 1.63617 0.00000 0.00000 -0.00033 -0.00033 1.63583 A26 1.73906 0.00000 0.00000 0.00019 0.00019 1.73925 A27 2.09864 0.00000 0.00000 0.00012 0.00012 2.09876 A28 2.08080 0.00000 0.00000 0.00001 0.00001 2.08080 A29 2.01637 0.00000 0.00000 0.00006 0.00006 2.01643 A30 2.06732 -0.00001 0.00000 0.00008 0.00008 2.06740 A31 2.09942 0.00000 0.00000 -0.00004 -0.00004 2.09938 A32 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09055 A33 2.06753 0.00000 0.00000 -0.00013 -0.00013 2.06740 A34 2.09050 0.00000 0.00000 0.00005 0.00005 2.09054 A35 2.09931 0.00000 0.00000 0.00007 0.00007 2.09938 A36 1.72697 0.00000 0.00000 0.00038 0.00038 1.72735 A37 1.63540 0.00000 0.00000 0.00041 0.00041 1.63582 A38 1.73933 0.00000 0.00000 -0.00008 -0.00008 1.73925 A39 2.09898 0.00000 0.00000 -0.00022 -0.00022 2.09877 A40 2.08079 0.00000 0.00000 0.00002 0.00002 2.08080 A41 2.01655 0.00000 0.00000 -0.00012 -0.00012 2.01643 A42 1.96740 0.00001 0.00000 0.00010 0.00010 1.96750 A43 1.91088 0.00000 0.00000 0.00010 0.00010 1.91098 A44 1.87965 -0.00001 0.00000 -0.00017 -0.00017 1.87949 A45 1.94904 -0.00001 0.00000 -0.00011 -0.00011 1.94893 A46 1.90731 0.00000 0.00000 -0.00002 -0.00002 1.90729 A47 1.84419 0.00000 0.00000 0.00009 0.00009 1.84427 A48 1.96759 -0.00001 0.00000 -0.00008 -0.00008 1.96750 A49 1.87937 0.00000 0.00000 0.00011 0.00011 1.87948 A50 1.91092 0.00000 0.00000 0.00006 0.00006 1.91098 A51 1.90720 0.00001 0.00000 0.00009 0.00009 1.90729 A52 1.94904 0.00000 0.00000 -0.00011 -0.00011 1.94893 A53 1.84433 0.00000 0.00000 -0.00005 -0.00005 1.84428 A54 2.15597 0.00001 0.00000 -0.00031 -0.00031 2.15566 A55 2.15518 0.00000 0.00000 0.00048 0.00048 2.15566 D1 0.00143 0.00000 0.00000 -0.00141 -0.00141 0.00002 D2 -2.50630 -0.00002 0.00000 -0.00123 -0.00123 -2.50753 D3 1.76670 0.00000 0.00000 -0.00083 -0.00083 1.76587 D4 2.50800 0.00000 0.00000 -0.00046 -0.00046 2.50754 D5 0.00027 -0.00001 0.00000 -0.00027 -0.00027 0.00000 D6 -2.00991 0.00000 0.00000 0.00012 0.00012 -2.00979 D7 -1.76523 0.00000 0.00000 -0.00062 -0.00062 -1.76585 D8 2.01022 -0.00001 0.00000 -0.00044 -0.00044 2.00978 D9 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D10 0.09882 0.00001 0.00000 0.00011 0.00011 0.09893 D11 2.69472 0.00001 0.00000 0.00097 0.00097 2.69569 D12 -1.91037 0.00000 0.00000 0.00035 0.00035 -1.91002 D13 0.98656 0.00000 0.00000 -0.00004 -0.00004 0.98652 D14 -1.13270 0.00000 0.00000 -0.00003 -0.00003 -1.13273 D15 3.11382 0.00000 0.00000 -0.00006 -0.00006 3.11376 D16 -1.25610 0.00000 0.00000 -0.00009 -0.00009 -1.25620 D17 2.90782 0.00000 0.00000 -0.00009 -0.00009 2.90773 D18 0.87115 0.00000 0.00000 -0.00011 -0.00011 0.87104 D19 3.02091 0.00000 0.00000 -0.00010 -0.00010 3.02081 D20 0.90165 0.00000 0.00000 -0.00009 -0.00009 0.90155 D21 -1.13502 0.00000 0.00000 -0.00012 -0.00012 -1.13514 D22 -0.09926 0.00001 0.00000 0.00033 0.00033 -0.09893 D23 -2.69623 0.00000 0.00000 0.00053 0.00053 -2.69571 D24 1.90964 0.00000 0.00000 0.00038 0.00038 1.91002 D25 -0.98649 -0.00001 0.00000 -0.00003 -0.00003 -0.98651 D26 1.13284 -0.00001 0.00000 -0.00009 -0.00009 1.13274 D27 -3.11362 -0.00001 0.00000 -0.00014 -0.00014 -3.11375 D28 1.25616 0.00000 0.00000 0.00004 0.00004 1.25621 D29 -2.90770 0.00000 0.00000 -0.00002 -0.00002 -2.90772 D30 -0.87097 0.00000 0.00000 -0.00006 -0.00006 -0.87103 D31 -3.02091 -0.00001 0.00000 0.00011 0.00011 -3.02080 D32 -0.90159 -0.00001 0.00000 0.00004 0.00004 -0.90154 D33 1.13514 -0.00001 0.00000 0.00000 0.00000 1.13515 D34 -0.15849 0.00000 0.00000 0.00009 0.00009 -0.15840 D35 -2.24103 0.00000 0.00000 0.00011 0.00011 -2.24092 D36 1.92699 0.00000 0.00000 0.00021 0.00021 1.92720 D37 0.15866 0.00000 0.00000 -0.00026 -0.00026 0.15840 D38 2.24123 -0.00001 0.00000 -0.00032 -0.00032 2.24092 D39 -1.92686 -0.00001 0.00000 -0.00034 -0.00034 -1.92720 D40 -1.57606 0.00001 0.00000 -0.00040 -0.00040 -1.57646 D41 -0.48196 0.00000 0.00000 -0.00036 -0.00036 -0.48232 D42 0.48264 0.00000 0.00000 -0.00032 -0.00032 0.48232 D43 1.57675 0.00000 0.00000 -0.00029 -0.00029 1.57646 D44 2.59483 0.00000 0.00000 -0.00031 -0.00031 2.59452 D45 -2.59425 0.00000 0.00000 -0.00027 -0.00027 -2.59452 D46 1.26797 0.00000 0.00000 -0.00022 -0.00022 1.26775 D47 -0.45418 0.00000 0.00000 -0.00025 -0.00025 -0.45443 D48 -1.26762 0.00001 0.00000 -0.00011 -0.00011 -1.26773 D49 0.45474 0.00000 0.00000 -0.00030 -0.00030 0.45444 D50 -1.13907 0.00000 0.00000 0.00025 0.00025 -1.13882 D51 1.75953 0.00000 0.00000 0.00041 0.00041 1.75993 D52 0.60129 0.00000 0.00000 -0.00029 -0.00029 0.60100 D53 -2.78330 0.00000 0.00000 -0.00013 -0.00013 -2.78343 D54 -2.99650 0.00000 0.00000 0.00019 0.00019 -2.99631 D55 -0.09790 0.00000 0.00000 0.00035 0.00035 -0.09755 D56 1.22203 -0.00001 0.00000 0.00013 0.00013 1.22216 D57 -2.95610 0.00000 0.00000 0.00027 0.00027 -2.95583 D58 -0.95895 0.00000 0.00000 0.00030 0.00030 -0.95865 D59 -0.56992 0.00000 0.00000 0.00064 0.00064 -0.56929 D60 1.53514 0.00000 0.00000 0.00077 0.00077 1.53591 D61 -2.75090 0.00000 0.00000 0.00080 0.00080 -2.75010 D62 3.01182 0.00000 0.00000 0.00019 0.00019 3.01201 D63 -1.16631 0.00000 0.00000 0.00033 0.00033 -1.16598 D64 0.83084 0.00000 0.00000 0.00035 0.00035 0.83120 D65 -0.00028 0.00000 0.00000 0.00027 0.00027 -0.00001 D66 2.89982 0.00000 0.00000 0.00019 0.00019 2.90002 D67 -2.90014 0.00000 0.00000 0.00012 0.00012 -2.90002 D68 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D69 1.13867 0.00000 0.00000 0.00014 0.00014 1.13881 D70 -0.60046 0.00000 0.00000 -0.00052 -0.00052 -0.60099 D71 2.99600 0.00000 0.00000 0.00029 0.00029 2.99630 D72 -1.76018 0.00000 0.00000 0.00023 0.00023 -1.75995 D73 2.78388 0.00000 0.00000 -0.00044 -0.00044 2.78344 D74 0.09716 0.00000 0.00000 0.00038 0.00038 0.09754 D75 -1.22239 0.00000 0.00000 0.00023 0.00023 -1.22216 D76 0.95841 0.00000 0.00000 0.00024 0.00024 0.95865 D77 2.95553 0.00000 0.00000 0.00030 0.00030 2.95583 D78 0.56838 0.00000 0.00000 0.00088 0.00088 0.56926 D79 2.74918 0.00001 0.00000 0.00089 0.00089 2.75007 D80 -1.53689 0.00001 0.00000 0.00096 0.00095 -1.53594 D81 -3.01214 0.00000 0.00000 0.00013 0.00013 -3.01201 D82 -0.83134 0.00000 0.00000 0.00014 0.00014 -0.83120 D83 1.16578 0.00000 0.00000 0.00020 0.00020 1.16598 D84 0.00088 0.00000 0.00000 -0.00086 -0.00086 0.00002 D85 -2.08817 0.00000 0.00000 -0.00101 -0.00101 -2.08918 D86 2.16092 0.00000 0.00000 -0.00094 -0.00094 2.15998 D87 -2.15896 0.00000 0.00000 -0.00099 -0.00099 -2.15995 D88 2.03518 0.00000 0.00000 -0.00114 -0.00114 2.03404 D89 0.00108 0.00000 0.00000 -0.00106 -0.00106 0.00002 D90 2.09024 0.00000 0.00000 -0.00102 -0.00102 2.08922 D91 0.00119 0.00000 0.00000 -0.00117 -0.00117 0.00002 D92 -2.03291 0.00000 0.00000 -0.00110 -0.00110 -2.03400 D93 -1.77170 -0.00001 0.00000 0.00048 0.00048 -1.77122 D94 0.41970 0.00000 0.00000 0.00061 0.00061 0.42031 D95 2.49166 0.00000 0.00000 0.00058 0.00058 2.49224 D96 1.77063 0.00000 0.00000 0.00057 0.00057 1.77119 D97 -0.42105 0.00000 0.00000 0.00071 0.00071 -0.42034 D98 -2.49297 0.00000 0.00000 0.00070 0.00070 -2.49227 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-7.882608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,5) 1.393 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3148 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0773 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3928 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3164 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4245 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.098 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0986 -DE/DX = 0.0 ! ! R12 R(9,20) 2.3502 -DE/DX = 0.0 ! ! R13 R(9,22) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3866 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4077 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3866 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0891 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5582 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0956 -DE/DX = 0.0 ! ! R25 R(14,23) 1.0989 -DE/DX = 0.0 ! ! R26 R(15,21) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,22) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.0942 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9878 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.8286 -DE/DX = 0.0 ! ! A4 A(3,1,5) 114.2661 -DE/DX = 0.0 ! ! A5 A(3,1,10) 88.5087 -DE/DX = 0.0 ! ! A6 A(5,1,10) 106.8953 -DE/DX = 0.0 ! ! A7 A(1,2,4) 127.1157 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.9942 -DE/DX = 0.0 ! ! A9 A(1,2,13) 106.8021 -DE/DX = 0.0 ! ! A10 A(4,2,6) 114.2762 -DE/DX = 0.0 ! ! A11 A(4,2,13) 88.4581 -DE/DX = 0.0 ! ! A12 A(6,2,13) 106.9158 -DE/DX = 0.0 ! ! A13 A(1,5,7) 106.8819 -DE/DX = 0.0 ! ! A14 A(2,6,7) 106.8838 -DE/DX = 0.0 ! ! A15 A(5,7,6) 107.3897 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.7902 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.8858 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.787 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8823 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0641 -DE/DX = 0.0 ! ! A21 A(7,9,20) 104.5164 -DE/DX = 0.0 ! ! A22 A(7,9,22) 104.5094 -DE/DX = 0.0 ! ! A23 A(20,9,22) 60.4735 -DE/DX = 0.0 ! ! A24 A(1,10,11) 98.986 -DE/DX = 0.0 ! ! A25 A(1,10,15) 93.7454 -DE/DX = 0.0 ! ! A26 A(1,10,16) 99.6405 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2434 -DE/DX = 0.0 ! ! A28 A(11,10,16) 119.2209 -DE/DX = 0.0 ! ! A29 A(15,10,16) 115.5293 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.4485 -DE/DX = 0.0 ! ! A31 A(10,11,17) 120.2881 -DE/DX = 0.0 ! ! A32 A(12,11,17) 119.7798 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.461 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.7767 -DE/DX = 0.0 ! ! A35 A(13,12,18) 120.2819 -DE/DX = 0.0 ! ! A36 A(2,13,12) 98.9479 -DE/DX = 0.0 ! ! A37 A(2,13,14) 93.7017 -DE/DX = 0.0 ! ! A38 A(2,13,19) 99.6564 -DE/DX = 0.0 ! ! A39 A(12,13,14) 120.2628 -DE/DX = 0.0 ! ! A40 A(12,13,19) 119.2204 -DE/DX = 0.0 ! ! A41 A(14,13,19) 115.5399 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7237 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.4853 -DE/DX = 0.0 ! ! A44 A(13,14,23) 107.6963 -DE/DX = 0.0 ! ! A45 A(15,14,20) 111.6717 -DE/DX = 0.0 ! ! A46 A(15,14,23) 109.2806 -DE/DX = 0.0 ! ! A47 A(20,14,23) 105.6641 -DE/DX = 0.0 ! ! A48 A(10,15,14) 112.7346 -DE/DX = 0.0 ! ! A49 A(10,15,21) 107.6799 -DE/DX = 0.0 ! ! A50 A(10,15,22) 109.4877 -DE/DX = 0.0 ! ! A51 A(14,15,21) 109.2745 -DE/DX = 0.0 ! ! A52 A(14,15,22) 111.672 -DE/DX = 0.0 ! ! A53 A(21,15,22) 105.6722 -DE/DX = 0.0 ! ! A54 A(9,20,14) 123.528 -DE/DX = 0.0 ! ! A55 A(9,22,15) 123.4828 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0818 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -143.6007 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 101.2244 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) 143.698 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.0155 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -115.1594 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) -101.1404 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) 115.1771 -DE/DX = 0.0 ! ! D9 D(10,1,2,13) 0.0022 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) 5.6622 -DE/DX = 0.0 ! ! D11 D(3,1,5,7) 154.3962 -DE/DX = 0.0 ! ! D12 D(10,1,5,7) -109.4563 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 56.5258 -DE/DX = 0.0 ! ! D14 D(2,1,10,15) -64.8988 -DE/DX = 0.0 ! ! D15 D(2,1,10,16) 178.4087 -DE/DX = 0.0 ! ! D16 D(3,1,10,11) -71.9695 -DE/DX = 0.0 ! ! D17 D(3,1,10,15) 166.6059 -DE/DX = 0.0 ! ! D18 D(3,1,10,16) 49.9134 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 173.0853 -DE/DX = 0.0 ! ! D20 D(5,1,10,15) 51.6606 -DE/DX = 0.0 ! ! D21 D(5,1,10,16) -65.0319 -DE/DX = 0.0 ! ! D22 D(1,2,6,7) -5.687 -DE/DX = 0.0 ! ! D23 D(4,2,6,7) -154.4828 -DE/DX = 0.0 ! ! D24 D(13,2,6,7) 109.4144 -DE/DX = 0.0 ! ! D25 D(1,2,13,12) -56.5214 -DE/DX = 0.0 ! ! D26 D(1,2,13,14) 64.9067 -DE/DX = 0.0 ! ! D27 D(1,2,13,19) -178.3972 -DE/DX = 0.0 ! ! D28 D(4,2,13,12) 71.9729 -DE/DX = 0.0 ! ! D29 D(4,2,13,14) -166.599 -DE/DX = 0.0 ! ! D30 D(4,2,13,19) -49.9028 -DE/DX = 0.0 ! ! D31 D(6,2,13,12) -173.0853 -DE/DX = 0.0 ! ! D32 D(6,2,13,14) -51.6571 -DE/DX = 0.0 ! ! D33 D(6,2,13,19) 65.039 -DE/DX = 0.0 ! ! D34 D(1,5,7,6) -9.081 -DE/DX = 0.0 ! ! D35 D(1,5,7,8) -128.4017 -DE/DX = 0.0 ! ! D36 D(1,5,7,9) 110.4082 -DE/DX = 0.0 ! ! D37 D(2,6,7,5) 9.0904 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) 128.4132 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) -110.401 -DE/DX = 0.0 ! ! D40 D(5,7,9,20) -90.3017 -DE/DX = 0.0 ! ! D41 D(5,7,9,22) -27.614 -DE/DX = 0.0 ! ! D42 D(6,7,9,20) 27.6534 -DE/DX = 0.0 ! ! D43 D(6,7,9,22) 90.341 -DE/DX = 0.0 ! ! D44 D(8,7,9,20) 148.6727 -DE/DX = 0.0 ! ! D45 D(8,7,9,22) -148.6397 -DE/DX = 0.0 ! ! D46 D(7,9,20,14) 72.6494 -DE/DX = 0.0 ! ! D47 D(22,9,20,14) -26.0227 -DE/DX = 0.0 ! ! D48 D(7,9,22,15) -72.6292 -DE/DX = 0.0 ! ! D49 D(20,9,22,15) 26.0548 -DE/DX = 0.0 ! ! D50 D(1,10,11,12) -65.2638 -DE/DX = 0.0 ! ! D51 D(1,10,11,17) 100.8135 -DE/DX = 0.0 ! ! D52 D(15,10,11,12) 34.4514 -DE/DX = 0.0 ! ! D53 D(15,10,11,17) -159.4713 -DE/DX = 0.0 ! ! D54 D(16,10,11,12) -171.6866 -DE/DX = 0.0 ! ! D55 D(16,10,11,17) -5.6092 -DE/DX = 0.0 ! ! D56 D(1,10,15,14) 70.0169 -DE/DX = 0.0 ! ! D57 D(1,10,15,21) -169.3721 -DE/DX = 0.0 ! ! D58 D(1,10,15,22) -54.9438 -DE/DX = 0.0 ! ! D59 D(11,10,15,14) -32.6542 -DE/DX = 0.0 ! ! D60 D(11,10,15,21) 87.9568 -DE/DX = 0.0 ! ! D61 D(11,10,15,22) -157.6149 -DE/DX = 0.0 ! ! D62 D(16,10,15,14) 172.5644 -DE/DX = 0.0 ! ! D63 D(16,10,15,21) -66.8246 -DE/DX = 0.0 ! ! D64 D(16,10,15,22) 47.6037 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) -0.016 -DE/DX = 0.0 ! ! D66 D(10,11,12,18) 166.1477 -DE/DX = 0.0 ! ! D67 D(17,11,12,13) -166.166 -DE/DX = 0.0 ! ! D68 D(17,11,12,18) -0.0023 -DE/DX = 0.0 ! ! D69 D(11,12,13,2) 65.2408 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) -34.4041 -DE/DX = 0.0 ! ! D71 D(11,12,13,19) 171.6584 -DE/DX = 0.0 ! ! D72 D(18,12,13,2) -100.8508 -DE/DX = 0.0 ! ! D73 D(18,12,13,14) 159.5044 -DE/DX = 0.0 ! ! D74 D(18,12,13,19) 5.5668 -DE/DX = 0.0 ! ! D75 D(2,13,14,15) -70.0377 -DE/DX = 0.0 ! ! D76 D(2,13,14,20) 54.9129 -DE/DX = 0.0 ! ! D77 D(2,13,14,23) 169.3392 -DE/DX = 0.0 ! ! D78 D(12,13,14,15) 32.5658 -DE/DX = 0.0 ! ! D79 D(12,13,14,20) 157.5164 -DE/DX = 0.0 ! ! D80 D(12,13,14,23) -88.0573 -DE/DX = 0.0 ! ! D81 D(19,13,14,15) -172.5828 -DE/DX = 0.0 ! ! D82 D(19,13,14,20) -47.6322 -DE/DX = 0.0 ! ! D83 D(19,13,14,23) 66.7941 -DE/DX = 0.0 ! ! D84 D(13,14,15,10) 0.0504 -DE/DX = 0.0 ! ! D85 D(13,14,15,21) -119.6433 -DE/DX = 0.0 ! ! D86 D(13,14,15,22) 123.8114 -DE/DX = 0.0 ! ! D87 D(20,14,15,10) -123.6991 -DE/DX = 0.0 ! ! D88 D(20,14,15,21) 116.6072 -DE/DX = 0.0 ! ! D89 D(20,14,15,22) 0.062 -DE/DX = 0.0 ! ! D90 D(23,14,15,10) 119.762 -DE/DX = 0.0 ! ! D91 D(23,14,15,21) 0.0683 -DE/DX = 0.0 ! ! D92 D(23,14,15,22) -116.477 -DE/DX = 0.0 ! ! D93 D(13,14,20,9) -101.511 -DE/DX = 0.0 ! ! D94 D(15,14,20,9) 24.047 -DE/DX = 0.0 ! ! D95 D(23,14,20,9) 142.7614 -DE/DX = 0.0 ! ! D96 D(10,15,22,9) 101.4494 -DE/DX = 0.0 ! ! D97 D(14,15,22,9) -24.1245 -DE/DX = 0.0 ! ! D98 D(21,15,22,9) -142.8366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C9H12O2|AMS1015|07 -Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||Title Card Required||0,1|C,0.7584959,-0.6950906,-0.970342 7|C,0.75860559,0.6941823,-0.97119763|H,0.50691207,-1.34531767,-1.79159 762|H,0.50602953,1.34374345,-1.79263678|O,1.81596855,-1.14791313,-0.18 482328|O,1.81623469,1.14791367,-0.18661684|C,2.40425865,0.00043104,0.4 187375|H,3.48768756,0.00020925,0.24051319|H,2.19985175,0.00134426,1.49 819894|C,-1.19346764,-1.36445707,0.07856667|C,-2.1093142,-0.70451908,- 0.72666446|C,-2.10984457,0.7032011,-0.72711161|C,-1.19484855,1.3645904 4,0.07784189|C,-0.79267106,0.77981918,1.41646124|C,-0.79257212,-0.7784 1293,1.41701781|H,-1.08771881,-2.44463606,-0.01146409|H,-2.64856033,-1 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 9 minutes 36.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 14:01:31 2018.