Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7388. 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 31-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.2\reac tants_TS_endo_PM6_jmol.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint pop=full ------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.42568 -0.00907 -0.52685 H 3.4822 -0.01406 -0.1818 H 2.46921 -0.0089 -1.62467 C 1.6597 -1.16363 0.1029 H 1.81877 -2.1905 -0.18122 C 1.16504 -0.70939 1.34171 H 0.76253 -1.33256 2.12267 C 1.67034 1.15188 0.10359 H 1.83661 2.17729 -0.18146 C 1.1712 0.70176 1.34188 H 0.77389 1.3282 2.12289 C -2.00002 -0.65935 0.56133 C -1.05645 -1.4612 -0.28537 C -0.0514 -0.6983 -1.07421 C -0.04684 0.69783 -1.07504 C -1.04529 1.46859 -0.28609 C -1.99497 0.67427 0.56101 H -2.68959 -1.25375 1.16562 H 0.37947 -1.24909 -1.91526 H 0.38895 1.24506 -1.91573 H -2.68 1.27417 1.16503 O -1.11 2.68075 -0.32317 O -1.1305 -2.67278 -0.3225 Add virtual bond connecting atoms C14 and C4 Dist= 4.02D+00. Add virtual bond connecting atoms C15 and C8 Dist= 4.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1115 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5219 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5218 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0773 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4091 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.1284 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0771 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4112 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0772 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4089 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.1317 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0772 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.5001 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3336 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0927 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4881 calculate D2E/DX2 analytically ! ! R18 R(13,23) 1.2144 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3961 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0938 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4878 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.5001 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.2145 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.8153 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2764 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.282 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.6907 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 115.6901 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.0625 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.662 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.2111 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 90.568 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.2261 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 100.4429 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 97.6724 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.5961 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.7188 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4559 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.6813 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 107.2303 calculate D2E/DX2 analytically ! ! A18 A(1,8,15) 90.4744 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 126.2546 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 100.416 calculate D2E/DX2 analytically ! ! A21 A(10,8,15) 97.6149 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.7185 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4534 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.5997 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 122.142 calculate D2E/DX2 analytically ! ! A26 A(13,12,18) 114.7289 calculate D2E/DX2 analytically ! ! A27 A(17,12,18) 123.1273 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 116.7444 calculate D2E/DX2 analytically ! ! A29 A(12,13,23) 120.8106 calculate D2E/DX2 analytically ! ! A30 A(14,13,23) 122.4421 calculate D2E/DX2 analytically ! ! A31 A(4,14,13) 97.916 calculate D2E/DX2 analytically ! ! A32 A(4,14,15) 102.4941 calculate D2E/DX2 analytically ! ! A33 A(4,14,19) 89.9127 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 121.0097 calculate D2E/DX2 analytically ! ! A35 A(13,14,19) 114.5511 calculate D2E/DX2 analytically ! ! A36 A(15,14,19) 120.1202 calculate D2E/DX2 analytically ! ! A37 A(8,15,14) 102.4332 calculate D2E/DX2 analytically ! ! A38 A(8,15,16) 97.8779 calculate D2E/DX2 analytically ! ! A39 A(8,15,20) 89.8538 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 121.0353 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 120.1397 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 114.5709 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 116.7425 calculate D2E/DX2 analytically ! ! A44 A(15,16,22) 122.4566 calculate D2E/DX2 analytically ! ! A45 A(17,16,22) 120.798 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 122.1427 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 123.1272 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 114.7284 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -71.5597 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 87.4209 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -174.3666 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 48.4495 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -152.5699 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -54.3574 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 172.7734 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -28.246 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,14) 69.9664 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 71.732 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -87.4281 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,15) 174.4481 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -48.2811 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 152.5589 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,15) 54.435 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) -172.6054 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) 28.2345 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,15) -69.8893 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) -166.3286 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) 18.9402 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) -8.3113 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) 176.9575 calculate D2E/DX2 analytically ! ! D23 D(14,4,6,7) 100.6791 calculate D2E/DX2 analytically ! ! D24 D(14,4,6,10) -74.0521 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,13) -162.9344 calculate D2E/DX2 analytically ! ! D26 D(1,4,14,15) -38.6316 calculate D2E/DX2 analytically ! ! D27 D(1,4,14,19) 82.2757 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,13) 73.6557 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -162.0415 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,19) -41.1342 calculate D2E/DX2 analytically ! ! D31 D(6,4,14,13) -55.4818 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,15) 68.821 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,19) -170.2717 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0274 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) 174.7228 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) -174.7678 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) -0.0176 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) -18.9006 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) 166.3588 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) -177.1032 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) 8.1563 calculate D2E/DX2 analytically ! ! D42 D(15,8,10,6) 73.9773 calculate D2E/DX2 analytically ! ! D43 D(15,8,10,11) -100.7632 calculate D2E/DX2 analytically ! ! D44 D(1,8,15,14) 38.6338 calculate D2E/DX2 analytically ! ! D45 D(1,8,15,16) 162.9308 calculate D2E/DX2 analytically ! ! D46 D(1,8,15,20) -82.2707 calculate D2E/DX2 analytically ! ! D47 D(9,8,15,14) 162.0388 calculate D2E/DX2 analytically ! ! D48 D(9,8,15,16) -73.6641 calculate D2E/DX2 analytically ! ! D49 D(9,8,15,20) 41.1344 calculate D2E/DX2 analytically ! ! D50 D(10,8,15,14) -68.8218 calculate D2E/DX2 analytically ! ! D51 D(10,8,15,16) 55.4753 calculate D2E/DX2 analytically ! ! D52 D(10,8,15,20) 170.2738 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) 3.4701 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,23) -175.9206 calculate D2E/DX2 analytically ! ! D55 D(18,12,13,14) -176.9929 calculate D2E/DX2 analytically ! ! D56 D(18,12,13,23) 3.6164 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,16) -0.0006 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,21) 179.4989 calculate D2E/DX2 analytically ! ! D59 D(18,12,17,16) -179.4985 calculate D2E/DX2 analytically ! ! D60 D(18,12,17,21) 0.0011 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,4) 106.3117 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,15) -3.469 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,19) -160.1437 calculate D2E/DX2 analytically ! ! D64 D(23,13,14,4) -74.3084 calculate D2E/DX2 analytically ! ! D65 D(23,13,14,15) 175.9109 calculate D2E/DX2 analytically ! ! D66 D(23,13,14,19) 19.2363 calculate D2E/DX2 analytically ! ! D67 D(4,14,15,8) 0.0011 calculate D2E/DX2 analytically ! ! D68 D(4,14,15,16) -107.2439 calculate D2E/DX2 analytically ! ! D69 D(4,14,15,20) 97.1811 calculate D2E/DX2 analytically ! ! D70 D(13,14,15,8) 107.3253 calculate D2E/DX2 analytically ! ! D71 D(13,14,15,16) 0.0802 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,20) -155.4947 calculate D2E/DX2 analytically ! ! D73 D(19,14,15,8) -97.2807 calculate D2E/DX2 analytically ! ! D74 D(19,14,15,16) 155.4742 calculate D2E/DX2 analytically ! ! D75 D(19,14,15,20) -0.1007 calculate D2E/DX2 analytically ! ! D76 D(8,15,16,17) -106.3385 calculate D2E/DX2 analytically ! ! D77 D(8,15,16,22) 74.287 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) 3.3509 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,22) -176.0237 calculate D2E/DX2 analytically ! ! D80 D(20,15,16,17) 160.1969 calculate D2E/DX2 analytically ! ! D81 D(20,15,16,22) -19.1777 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -3.4324 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 177.029 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,12) 175.9532 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,21) -3.5854 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425675 -0.009068 -0.526847 2 1 0 3.482201 -0.014062 -0.181802 3 1 0 2.469209 -0.008897 -1.624673 4 6 0 1.659703 -1.163633 0.102901 5 1 0 1.818772 -2.190505 -0.181217 6 6 0 1.165038 -0.709389 1.341709 7 1 0 0.762525 -1.332559 2.122666 8 6 0 1.670337 1.151883 0.103594 9 1 0 1.836614 2.177288 -0.181457 10 6 0 1.171202 0.701756 1.341878 11 1 0 0.773891 1.328200 2.122894 12 6 0 -2.000024 -0.659349 0.561332 13 6 0 -1.056450 -1.461195 -0.285365 14 6 0 -0.051396 -0.698298 -1.074207 15 6 0 -0.046843 0.697829 -1.075036 16 6 0 -1.045293 1.468592 -0.286094 17 6 0 -1.994970 0.674266 0.561014 18 1 0 -2.689588 -1.253754 1.165617 19 1 0 0.379472 -1.249092 -1.915264 20 1 0 0.388953 1.245062 -1.915729 21 1 0 -2.679998 1.274166 1.165028 22 8 0 -1.109995 2.680751 -0.323170 23 8 0 -1.130496 -2.672777 -0.322497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111453 0.000000 3 H 1.098689 1.762968 0.000000 4 C 1.521945 2.173492 2.230073 0.000000 5 H 2.290515 2.739325 2.695561 1.077261 0.000000 6 C 2.360330 2.858988 3.315264 1.409140 2.222696 7 H 3.396707 3.800743 4.325205 2.216510 2.675744 8 C 1.521775 2.173414 2.229913 2.315541 3.357783 9 H 2.290511 2.740433 2.694894 3.357664 4.367829 10 C 2.360319 2.859145 3.315158 2.292024 3.332317 11 H 3.396734 3.801083 4.325065 3.327802 4.333819 12 C 4.603674 5.569868 5.017544 3.722642 4.180792 13 C 3.780500 4.764900 4.041434 2.759852 2.968104 14 C 2.628787 3.708217 2.670531 2.128375 2.553750 15 C 2.629365 3.709287 2.670595 2.786553 3.552732 16 C 3.780087 4.765222 4.040605 3.794329 4.647888 17 C 4.603530 5.570007 5.017254 4.116355 4.827261 18 H 5.529882 6.437651 5.995713 4.478149 4.797580 19 H 2.766281 3.762594 2.447351 2.391503 2.442286 20 H 2.765876 3.762988 2.446343 3.389909 4.105610 21 H 5.529650 6.437871 5.995249 5.089596 5.835688 22 O 4.447198 5.326375 4.662491 4.757316 5.685680 23 O 4.447860 5.325930 4.663668 3.200576 2.991777 6 7 8 9 10 6 C 0.000000 7 H 1.077150 0.000000 8 C 2.291853 3.327646 0.000000 9 H 3.332259 4.333783 1.077199 0.000000 10 C 1.411158 2.216999 1.408935 2.222727 0.000000 11 H 2.216983 2.660783 2.216365 2.675886 1.077160 12 C 3.260232 3.243864 4.118451 4.828875 3.538154 13 C 2.854399 3.020568 3.796687 4.649642 3.505526 14 C 2.704900 3.359278 2.788324 3.553953 3.048338 15 C 3.047880 3.873351 2.131676 2.556304 2.706496 16 C 3.504127 4.113001 2.761668 2.969611 2.855027 17 C 3.536896 3.750984 3.724490 4.182269 3.261158 18 H 3.896856 3.583188 5.091555 5.837222 4.331372 19 H 3.393562 4.056917 3.392168 4.107241 3.878353 20 H 3.877253 4.805447 2.393385 2.443863 3.393980 21 H 4.330128 4.423014 4.479622 4.798795 3.897521 22 O 4.409155 5.059160 3.201533 2.992668 3.448574 23 O 3.448761 3.370243 4.759647 5.687422 4.410831 11 12 13 14 15 11 H 0.000000 12 C 3.752790 0.000000 13 C 4.114679 1.500062 0.000000 14 C 3.874177 2.544338 1.488092 0.000000 15 C 3.361209 2.886962 2.510831 1.396135 0.000000 16 C 3.021980 2.481486 2.929808 2.510850 1.487752 17 C 3.245565 1.333625 2.481405 2.887102 2.544094 18 H 4.424766 1.092692 2.194429 3.505053 3.976594 19 H 4.806737 3.484728 2.182528 1.093800 2.162921 20 H 4.057778 3.933170 3.474349 2.163034 1.093685 21 H 3.584658 2.136655 3.495962 3.976724 3.504790 22 O 3.370705 3.568020 4.142465 3.619760 2.372251 23 O 5.061071 2.364556 1.214410 2.372360 3.619614 16 17 18 19 20 16 C 0.000000 17 C 1.500144 0.000000 18 H 3.496046 2.136656 0.000000 19 H 3.474184 3.933095 4.348676 0.000000 20 H 2.182370 3.484703 5.021572 2.494172 0.000000 21 H 2.194497 1.092692 2.527938 5.021492 4.348606 22 O 1.214451 2.364518 4.493543 4.494101 2.616160 23 O 4.142405 3.567997 2.580480 2.616064 4.494060 21 22 23 21 H 0.000000 22 O 2.580334 0.000000 23 O 4.493556 5.353567 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425675 -0.009062 -0.526847 2 1 0 3.482201 -0.014054 -0.181802 3 1 0 2.469209 -0.008891 -1.624673 4 6 0 1.659706 -1.163629 0.102901 5 1 0 1.818777 -2.190501 -0.181217 6 6 0 1.165040 -0.709386 1.341709 7 1 0 0.762528 -1.332557 2.122666 8 6 0 1.670334 1.151887 0.103594 9 1 0 1.836609 2.177292 -0.181457 10 6 0 1.171200 0.701759 1.341878 11 1 0 0.773888 1.328202 2.122894 12 6 0 -2.000022 -0.659354 0.561332 13 6 0 -1.056446 -1.461198 -0.285365 14 6 0 -0.051394 -0.698298 -1.074207 15 6 0 -0.046845 0.697829 -1.075036 16 6 0 -1.045296 1.468589 -0.286094 17 6 0 -1.994972 0.674261 0.561014 18 1 0 -2.689585 -1.253760 1.165617 19 1 0 0.379475 -1.249091 -1.915264 20 1 0 0.388950 1.245063 -1.915729 21 1 0 -2.680001 1.274160 1.165028 22 8 0 -1.110001 2.680748 -0.323170 23 8 0 -1.130490 -2.672780 -0.322497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623501 1.0472566 0.6826436 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.583861540168 -0.017125084655 -0.995596564473 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 6.580406355110 -0.026557579910 -0.343556010951 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.666128876861 -0.016801743824 -3.070187046034 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 3.136389476903 -2.198940215084 0.194454688260 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.436990985546 -4.139446346370 -0.342450521164 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.201606036931 -1.340545703558 2.535462539487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 1.440969531450 -2.518168165356 4.011257391047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 3.156474311227 2.176750929500 0.195764268470 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.470687647673 4.114486309751 -0.342904055436 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 2.213247901649 1.326131908212 2.535781903204 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 1.462436077761 2.509937701846 4.011688248606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.779494563856 -1.245998178523 1.060763729084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -1.996394477047 -2.761263235063 -0.539261718451 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.097121132150 -1.319592274118 -2.029957060569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -0.088523548045 1.318705423274 -2.031523643533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -1.975324104993 2.775231873267 -0.540639328802 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 -3.769949943129 1.274168961126 1.060162796174 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -5.082578976112 -2.369263971435 2.202696885295 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 0.717103888098 -2.360440133438 -3.619324452716 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 0.735009057102 2.352827902838 -3.620203175367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -5.064467980271 2.407812557938 2.201583836603 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -2.097598668932 5.065880119000 -0.610702814905 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -2.136315637213 -5.050821738789 -0.609431029218 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9049079838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.476605860639E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.02D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.29D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.66D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.16D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.14D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.59D-07 Max=3.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=5.92D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.64D-08 Max=2.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.75D-09 Max=4.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17525 -1.17480 -1.14880 -1.07140 -0.98080 Alpha occ. eigenvalues -- -0.93130 -0.92660 -0.88385 -0.80696 -0.77881 Alpha occ. eigenvalues -- -0.74099 -0.70234 -0.66247 -0.63000 -0.62250 Alpha occ. eigenvalues -- -0.61342 -0.59557 -0.56821 -0.54476 -0.53735 Alpha occ. eigenvalues -- -0.52663 -0.50839 -0.50697 -0.50410 -0.50168 Alpha occ. eigenvalues -- -0.49378 -0.48152 -0.44397 -0.41722 -0.39239 Alpha occ. eigenvalues -- -0.37600 -0.36443 -0.35155 Alpha virt. eigenvalues -- -0.05456 -0.01374 -0.00795 0.02806 0.04413 Alpha virt. eigenvalues -- 0.07515 0.09374 0.11003 0.11276 0.12006 Alpha virt. eigenvalues -- 0.12826 0.13813 0.14278 0.15021 0.16344 Alpha virt. eigenvalues -- 0.16507 0.17223 0.18030 0.18121 0.19352 Alpha virt. eigenvalues -- 0.19499 0.19953 0.20032 0.20277 0.20510 Alpha virt. eigenvalues -- 0.20640 0.20913 0.21212 0.21237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17525 -1.17480 -1.14880 -1.07140 -0.98080 1 1 C 1S 0.01780 0.12244 0.33783 -0.14832 0.04170 2 1PX -0.00608 -0.04149 -0.09529 0.01591 -0.01944 3 1PY -0.00697 0.00120 0.00038 -0.00014 -0.00022 4 1PZ 0.00455 0.03132 0.08814 -0.04866 -0.06621 5 2 H 1S 0.00609 0.04189 0.12226 -0.06540 0.00047 6 3 H 1S 0.00630 0.04331 0.11464 -0.04090 0.06108 7 4 C 1S 0.04150 0.13421 0.33466 -0.12675 -0.02707 8 1PX -0.01501 -0.01654 -0.00555 -0.03190 -0.01346 9 1PY 0.00131 0.04785 0.13535 -0.04930 -0.02014 10 1PZ -0.00020 0.01270 0.04253 -0.03592 -0.10743 11 5 H 1S 0.02071 0.04239 0.09282 -0.03455 0.01228 12 6 C 1S 0.03046 0.12751 0.32502 -0.13429 -0.20992 13 1PX -0.00237 0.00823 0.04391 -0.04099 -0.01355 14 1PY -0.00469 0.02993 0.08460 -0.03489 -0.05902 15 1PZ -0.01399 -0.05033 -0.11778 0.03404 -0.01231 16 7 H 1S 0.01300 0.03605 0.08365 -0.03256 -0.08330 17 8 C 1S -0.00144 0.14044 0.33454 -0.12715 -0.02850 18 1PX 0.00946 -0.02052 -0.00670 -0.03127 -0.01296 19 1PY -0.01241 -0.04610 -0.13535 0.04958 0.02013 20 1PZ 0.00378 0.01211 0.04251 -0.03588 -0.10740 21 9 H 1S -0.00769 0.04653 0.09274 -0.03469 0.01163 22 10 C 1S 0.00717 0.13091 0.32496 -0.13449 -0.21060 23 1PX 0.00446 0.00699 0.04323 -0.04068 -0.01312 24 1PY -0.01302 -0.02741 -0.08500 0.03511 0.05869 25 1PZ -0.00097 -0.05223 -0.11776 0.03416 -0.01195 26 11 H 1S -0.00216 0.03826 0.08361 -0.03266 -0.08359 27 12 C 1S 0.09029 0.11730 0.03441 0.42223 -0.34599 28 1PX 0.03516 0.04507 0.01285 0.05789 0.03825 29 1PY -0.07430 -0.00949 0.03789 0.13048 -0.10245 30 1PZ -0.03264 -0.03860 -0.00154 -0.05261 -0.03865 31 13 C 1S 0.38012 0.29699 -0.05820 0.20332 0.04115 32 1PX -0.01219 0.00295 0.04323 -0.02299 0.14308 33 1PY -0.24931 -0.12533 0.15984 0.23577 0.02803 34 1PZ -0.00756 -0.00569 -0.00259 0.02395 -0.13187 35 14 C 1S 0.09721 0.15385 0.16341 0.24734 0.42409 36 1PX -0.03732 -0.02831 0.04714 -0.09329 0.00449 37 1PY -0.07113 -0.00317 0.06713 0.07335 0.10400 38 1PZ 0.03057 0.04399 0.03040 0.04108 -0.04100 39 15 C 1S -0.04885 0.17538 0.16303 0.24728 0.42356 40 1PX 0.02697 -0.03771 0.04665 -0.09371 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0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823365 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823281 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.818850 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.476072 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.475834 Mulliken charges: 1 1 C -0.317747 2 H 0.175492 3 H 0.163006 4 C -0.040693 5 H 0.151092 6 C -0.181371 7 H 0.162534 8 C -0.039941 9 H 0.151093 10 C -0.181971 11 H 0.162608 12 C -0.235335 13 C 0.524024 14 C -0.272078 15 C -0.273730 16 C 0.524217 17 C -0.234977 18 H 0.181179 19 H 0.176635 20 H 0.176719 21 H 0.181150 22 O -0.476072 23 O -0.475834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020752 4 C 0.110399 6 C -0.018837 8 C 0.111153 10 C -0.019363 12 C -0.054157 13 C 0.524024 14 C -0.095443 15 C -0.097011 16 C 0.524217 17 C -0.053828 22 O -0.476072 23 O -0.475834 APT charges: 1 1 C -0.317747 2 H 0.175492 3 H 0.163006 4 C -0.040693 5 H 0.151092 6 C -0.181371 7 H 0.162534 8 C -0.039941 9 H 0.151093 10 C -0.181971 11 H 0.162608 12 C -0.235335 13 C 0.524024 14 C -0.272078 15 C -0.273730 16 C 0.524217 17 C -0.234977 18 H 0.181179 19 H 0.176635 20 H 0.176719 21 H 0.181150 22 O -0.476072 23 O -0.475834 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020752 4 C 0.110399 6 C -0.018837 8 C 0.111153 10 C -0.019363 12 C -0.054157 13 C 0.524024 14 C -0.095443 15 C -0.097011 16 C 0.524217 17 C -0.053828 22 O -0.476072 23 O -0.475834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7236 Y= -0.0140 Z= 0.4033 Tot= 2.7533 N-N= 4.379049079838D+02 E-N=-7.903096975778D+02 KE=-4.147520452755D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175254 -0.974901 2 O -1.174796 -1.022855 3 O -1.148804 -1.112623 4 O -1.071396 -1.041018 5 O -0.980799 -0.995839 6 O -0.931298 -0.927522 7 O -0.926603 -0.949239 8 O -0.883853 -0.849407 9 O -0.806957 -0.796208 10 O -0.778808 -0.734605 11 O -0.740985 -0.757043 12 O -0.702341 -0.721914 13 O -0.662468 -0.663428 14 O -0.629996 -0.553993 15 O -0.622500 -0.553226 16 O -0.613419 -0.581632 17 O -0.595568 -0.555758 18 O -0.568211 -0.551715 19 O -0.544763 -0.418125 20 O -0.537351 -0.493030 21 O -0.526628 -0.452198 22 O -0.508385 -0.485881 23 O -0.506971 -0.434971 24 O -0.504104 -0.486291 25 O -0.501681 -0.469667 26 O -0.493777 -0.481483 27 O -0.481523 -0.469977 28 O -0.443973 -0.448849 29 O -0.417220 -0.400468 30 O -0.392386 -0.265132 31 O -0.375997 -0.306839 32 O -0.364426 -0.396245 33 O -0.351554 -0.385520 34 V -0.054560 -0.289070 35 V -0.013736 -0.307459 36 V -0.007947 -0.302545 37 V 0.028064 -0.228462 38 V 0.044129 -0.264589 39 V 0.075145 -0.240097 40 V 0.093742 -0.247768 41 V 0.110026 -0.239521 42 V 0.112756 -0.226246 43 V 0.120061 -0.207521 44 V 0.128256 -0.225322 45 V 0.138127 -0.180833 46 V 0.142785 -0.131928 47 V 0.150209 -0.193185 48 V 0.163442 -0.069975 49 V 0.165065 -0.242345 50 V 0.172230 -0.196723 51 V 0.180304 -0.262850 52 V 0.181209 -0.270257 53 V 0.193519 -0.268371 54 V 0.194988 -0.131368 55 V 0.199529 -0.261453 56 V 0.200317 -0.270659 57 V 0.202765 -0.264726 58 V 0.205101 -0.262950 59 V 0.206396 -0.271071 60 V 0.209133 -0.259311 61 V 0.212118 -0.228290 62 V 0.212367 -0.260832 Total kinetic energy from orbitals=-4.147520452755D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.139 0.240 128.449 -0.770 -0.034 67.830 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011289 -0.000003390 0.000006055 2 1 0.000005595 0.000000094 -0.000015808 3 1 -0.000015442 0.000000088 0.000000307 4 6 0.000061382 -0.000027717 -0.000072937 5 1 -0.000005096 0.000002075 -0.000008306 6 6 -0.000055173 0.000046890 0.000075096 7 1 0.000002052 0.000000517 0.000004497 8 6 0.000031878 0.000024327 -0.000104665 9 1 0.000003619 0.000001647 -0.000003008 10 6 -0.000063080 -0.000048755 0.000087347 11 1 0.000002175 -0.000000494 0.000004130 12 6 0.000006894 0.000006872 0.000004252 13 6 0.000010708 0.000009249 0.000006754 14 6 -0.000040134 -0.000115959 -0.000026254 15 6 -0.000003955 0.000113532 -0.000007846 16 6 -0.000002876 -0.000002230 0.000012102 17 6 0.000007192 -0.000005934 0.000004573 18 1 -0.000003108 0.000000441 -0.000003033 19 1 0.000023780 -0.000007972 0.000022370 20 1 0.000022902 0.000009691 0.000016055 21 1 -0.000002776 -0.000000402 -0.000003191 22 8 0.000001446 -0.000000335 0.000000813 23 8 0.000000728 -0.000002234 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115959 RMS 0.000033953 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108062 RMS 0.000015339 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07829 0.00177 0.00212 0.00408 0.00630 Eigenvalues --- 0.01035 0.01038 0.01403 0.01539 0.01601 Eigenvalues --- 0.02059 0.02160 0.02386 0.02657 0.02997 Eigenvalues --- 0.03036 0.03111 0.03127 0.03461 0.03500 Eigenvalues --- 0.03531 0.03840 0.04581 0.04789 0.04981 Eigenvalues --- 0.05393 0.06229 0.06498 0.07242 0.07855 Eigenvalues --- 0.09174 0.09454 0.10173 0.10335 0.11349 Eigenvalues --- 0.13046 0.13432 0.13736 0.14597 0.16645 Eigenvalues --- 0.22422 0.24763 0.25326 0.25414 0.25939 Eigenvalues --- 0.26243 0.26793 0.26997 0.27149 0.27637 Eigenvalues --- 0.28933 0.30403 0.31878 0.33409 0.35884 Eigenvalues --- 0.36463 0.39272 0.40755 0.46789 0.56627 Eigenvalues --- 0.71557 0.87303 0.87583 Eigenvectors required to have negative eigenvalues: R7 R12 R19 R6 R11 1 0.59423 0.59314 -0.16112 -0.15046 -0.15012 R9 D74 D72 D17 D8 1 0.14921 0.11535 -0.11523 -0.11035 0.11031 RFO step: Lambda0=3.823742844D-08 Lambda=-3.38950576D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047584 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10034 0.00000 0.00000 -0.00004 -0.00004 2.10030 R2 2.07622 0.00000 0.00000 0.00005 0.00005 2.07627 R3 2.87606 0.00001 0.00000 -0.00022 -0.00021 2.87584 R4 2.87574 0.00002 0.00000 0.00011 0.00011 2.87584 R5 2.03573 0.00000 0.00000 -0.00007 -0.00007 2.03566 R6 2.66289 0.00010 0.00000 0.00002 0.00002 2.66291 R7 4.02205 -0.00001 0.00000 0.00321 0.00321 4.02526 R8 2.03552 0.00000 0.00000 0.00001 0.00001 2.03552 R9 2.66670 -0.00002 0.00000 -0.00011 -0.00011 2.66660 R10 2.03561 0.00000 0.00000 0.00005 0.00005 2.03566 R11 2.66250 0.00011 0.00000 0.00041 0.00041 2.66291 R12 4.02828 -0.00003 0.00000 -0.00301 -0.00301 4.02527 R13 2.03554 0.00000 0.00000 -0.00001 -0.00001 2.03552 R14 2.83471 0.00000 0.00000 0.00006 0.00006 2.83477 R15 2.52019 0.00000 0.00000 -0.00001 -0.00001 2.52017 R16 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R17 2.81209 -0.00001 0.00000 -0.00035 -0.00035 2.81173 R18 2.29490 0.00000 0.00000 0.00005 0.00005 2.29495 R19 2.63831 0.00010 0.00000 0.00021 0.00021 2.63852 R20 2.06698 0.00000 0.00000 -0.00015 -0.00015 2.06683 R21 2.81144 0.00000 0.00000 0.00029 0.00029 2.81173 R22 2.06677 0.00000 0.00000 0.00007 0.00007 2.06683 R23 2.83486 0.00000 0.00000 -0.00009 -0.00009 2.83477 R24 2.29498 0.00000 0.00000 -0.00003 -0.00003 2.29495 R25 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A1 1.84682 0.00000 0.00000 -0.00006 -0.00006 1.84676 A2 1.92469 0.00000 0.00000 0.00026 0.00026 1.92494 A3 1.92478 0.00000 0.00000 0.00016 0.00016 1.92494 A4 2.01918 0.00000 0.00000 -0.00018 -0.00018 2.01901 A5 2.01917 0.00000 0.00000 -0.00016 -0.00016 2.01901 A6 1.72897 0.00000 0.00000 0.00003 0.00003 1.72899 A7 2.14086 0.00000 0.00000 0.00017 0.00017 2.14103 A8 1.87119 0.00000 0.00000 0.00026 0.00026 1.87144 A9 1.58071 0.00000 0.00000 -0.00085 -0.00085 1.57986 A10 2.20306 0.00000 0.00000 0.00023 0.00023 2.20329 A11 1.75306 -0.00001 0.00000 -0.00022 -0.00022 1.75284 A12 1.70470 0.00000 0.00000 -0.00067 -0.00067 1.70403 A13 2.19206 0.00000 0.00000 -0.00001 -0.00001 2.19206 A14 1.89750 0.00000 0.00000 -0.00002 -0.00002 1.89749 A15 2.18962 0.00000 0.00000 0.00004 0.00004 2.18966 A16 2.14119 0.00000 0.00000 -0.00016 -0.00016 2.14103 A17 1.87152 0.00000 0.00000 -0.00008 -0.00008 1.87144 A18 1.57908 0.00001 0.00000 0.00078 0.00078 1.57986 A19 2.20356 0.00000 0.00000 -0.00027 -0.00027 2.20329 A20 1.75259 -0.00001 0.00000 0.00024 0.00024 1.75283 A21 1.70370 0.00000 0.00000 0.00033 0.00033 1.70403 A22 1.89750 0.00000 0.00000 -0.00001 -0.00001 1.89749 A23 2.18957 0.00000 0.00000 0.00009 0.00009 2.18966 A24 2.19213 0.00000 0.00000 -0.00007 -0.00007 2.19206 A25 2.13178 0.00001 0.00000 0.00002 0.00002 2.13180 A26 2.00240 -0.00001 0.00000 -0.00001 -0.00001 2.00239 A27 2.14898 -0.00001 0.00000 -0.00001 -0.00001 2.14897 A28 2.03757 0.00000 0.00000 0.00002 0.00002 2.03759 A29 2.10854 0.00000 0.00000 -0.00013 -0.00013 2.10842 A30 2.13702 0.00000 0.00000 0.00011 0.00011 2.13713 A31 1.70896 0.00001 0.00000 -0.00038 -0.00038 1.70858 A32 1.78886 -0.00001 0.00000 -0.00057 -0.00057 1.78829 A33 1.56927 -0.00001 0.00000 -0.00095 -0.00095 1.56833 A34 2.11202 -0.00001 0.00000 0.00019 0.00019 2.11221 A35 1.99929 0.00001 0.00000 0.00028 0.00028 1.99958 A36 2.09649 0.00001 0.00000 0.00030 0.00030 2.09680 A37 1.78780 0.00000 0.00000 0.00050 0.00050 1.78829 A38 1.70829 0.00001 0.00000 0.00029 0.00029 1.70858 A39 1.56825 -0.00001 0.00000 0.00008 0.00008 1.56832 A40 2.11246 -0.00001 0.00000 -0.00025 -0.00025 2.11221 A41 2.09683 0.00000 0.00000 -0.00004 -0.00004 2.09680 A42 1.99964 0.00001 0.00000 -0.00006 -0.00006 1.99958 A43 2.03754 -0.00001 0.00000 0.00005 0.00005 2.03759 A44 2.13727 0.00000 0.00000 -0.00014 -0.00014 2.13713 A45 2.10832 0.00000 0.00000 0.00009 0.00009 2.10842 A46 2.13179 0.00001 0.00000 0.00001 0.00001 2.13180 A47 2.14897 -0.00001 0.00000 -0.00001 -0.00001 2.14897 A48 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 D1 -1.24895 0.00000 0.00000 -0.00110 -0.00110 -1.25005 D2 1.52578 0.00001 0.00000 0.00065 0.00065 1.52644 D3 -3.04327 0.00001 0.00000 -0.00030 -0.00030 -3.04357 D4 0.84560 0.00000 0.00000 -0.00111 -0.00111 0.84450 D5 -2.66285 0.00001 0.00000 0.00065 0.00065 -2.66220 D6 -0.94872 0.00001 0.00000 -0.00031 -0.00031 -0.94902 D7 3.01546 0.00000 0.00000 -0.00138 -0.00138 3.01408 D8 -0.49299 0.00001 0.00000 0.00037 0.00037 -0.49261 D9 1.22114 0.00000 0.00000 -0.00058 -0.00058 1.22056 D10 1.25196 0.00000 0.00000 -0.00190 -0.00190 1.25006 D11 -1.52591 -0.00001 0.00000 -0.00053 -0.00053 -1.52644 D12 3.04469 -0.00001 0.00000 -0.00112 -0.00112 3.04358 D13 -0.84266 0.00000 0.00000 -0.00183 -0.00183 -0.84449 D14 2.66265 -0.00001 0.00000 -0.00045 -0.00045 2.66220 D15 0.95007 -0.00001 0.00000 -0.00104 -0.00104 0.94903 D16 -3.01253 0.00000 0.00000 -0.00155 -0.00155 -3.01408 D17 0.49279 -0.00001 0.00000 -0.00017 -0.00017 0.49261 D18 -1.21980 -0.00001 0.00000 -0.00076 -0.00076 -1.22056 D19 -2.90298 0.00000 0.00000 -0.00028 -0.00028 -2.90327 D20 0.33057 -0.00001 0.00000 -0.00052 -0.00052 0.33004 D21 -0.14506 0.00001 0.00000 0.00153 0.00153 -0.14353 D22 3.08849 0.00000 0.00000 0.00129 0.00129 3.08978 D23 1.75718 0.00000 0.00000 0.00078 0.00078 1.75796 D24 -1.29245 -0.00001 0.00000 0.00054 0.00054 -1.29191 D25 -2.84374 0.00001 0.00000 0.00008 0.00008 -2.84366 D26 -0.67425 0.00000 0.00000 -0.00003 -0.00003 -0.67428 D27 1.43598 0.00000 0.00000 -0.00003 -0.00003 1.43595 D28 1.28553 0.00001 0.00000 0.00013 0.00013 1.28566 D29 -2.82816 0.00000 0.00000 0.00002 0.00002 -2.82814 D30 -0.71793 0.00000 0.00000 0.00001 0.00001 -0.71791 D31 -0.96834 0.00001 0.00000 0.00019 0.00019 -0.96815 D32 1.20115 0.00001 0.00000 0.00008 0.00008 1.20123 D33 -2.97180 0.00001 0.00000 0.00007 0.00007 -2.97173 D34 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D35 3.04949 0.00001 0.00000 0.00054 0.00054 3.05003 D36 -3.05027 0.00000 0.00000 0.00024 0.00024 -3.05003 D37 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D38 -0.32988 0.00001 0.00000 -0.00016 -0.00016 -0.33004 D39 2.90351 0.00000 0.00000 -0.00024 -0.00024 2.90327 D40 -3.09103 0.00000 0.00000 0.00124 0.00124 -3.08979 D41 0.14235 0.00000 0.00000 0.00117 0.00117 0.14352 D42 1.29115 0.00001 0.00000 0.00076 0.00076 1.29191 D43 -1.75865 0.00001 0.00000 0.00068 0.00068 -1.75797 D44 0.67429 0.00000 0.00000 -0.00001 -0.00001 0.67427 D45 2.84368 -0.00001 0.00000 -0.00002 -0.00002 2.84366 D46 -1.43589 0.00000 0.00000 -0.00006 -0.00006 -1.43595 D47 2.82811 0.00000 0.00000 0.00003 0.00003 2.82814 D48 -1.28568 -0.00001 0.00000 0.00002 0.00002 -1.28567 D49 0.71793 0.00000 0.00000 -0.00002 -0.00002 0.71791 D50 -1.20117 0.00000 0.00000 -0.00006 -0.00006 -1.20123 D51 0.96823 -0.00001 0.00000 -0.00008 -0.00008 0.96815 D52 2.97184 -0.00001 0.00000 -0.00011 -0.00011 2.97173 D53 0.06056 0.00000 0.00000 -0.00058 -0.00058 0.05998 D54 -3.07039 0.00000 0.00000 -0.00056 -0.00056 -3.07096 D55 -3.08911 0.00000 0.00000 -0.00067 -0.00067 -3.08977 D56 0.06312 0.00000 0.00000 -0.00065 -0.00065 0.06247 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 3.13285 0.00000 0.00000 -0.00011 -0.00011 3.13274 D59 -3.13284 0.00000 0.00000 0.00010 0.00010 -3.13274 D60 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D61 1.85549 0.00000 0.00000 0.00040 0.00040 1.85588 D62 -0.06055 0.00001 0.00000 0.00128 0.00128 -0.05927 D63 -2.79503 -0.00001 0.00000 -0.00079 -0.00079 -2.79582 D64 -1.29693 0.00000 0.00000 0.00038 0.00038 -1.29655 D65 3.07022 0.00001 0.00000 0.00126 0.00126 3.07149 D66 0.33574 -0.00001 0.00000 -0.00080 -0.00080 0.33493 D67 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D68 -1.87176 0.00000 0.00000 -0.00061 -0.00061 -1.87237 D69 1.69613 -0.00001 0.00000 0.00036 0.00036 1.69649 D70 1.87318 0.00000 0.00000 -0.00080 -0.00080 1.87238 D71 0.00140 0.00000 0.00000 -0.00140 -0.00140 0.00000 D72 -2.71390 -0.00001 0.00000 -0.00042 -0.00042 -2.71432 D73 -1.69787 0.00002 0.00000 0.00137 0.00137 -1.69650 D74 2.71354 0.00001 0.00000 0.00078 0.00078 2.71431 D75 -0.00176 0.00000 0.00000 0.00175 0.00175 -0.00001 D76 -1.85596 0.00000 0.00000 0.00007 0.00007 -1.85589 D77 1.29655 0.00000 0.00000 -0.00001 -0.00001 1.29655 D78 0.05848 0.00000 0.00000 0.00078 0.00078 0.05926 D79 -3.07219 0.00000 0.00000 0.00070 0.00070 -3.07149 D80 2.79596 0.00001 0.00000 -0.00014 -0.00014 2.79583 D81 -0.33471 0.00001 0.00000 -0.00021 -0.00021 -0.33493 D82 -0.05991 0.00000 0.00000 -0.00008 -0.00008 -0.05998 D83 3.08974 0.00000 0.00000 0.00004 0.00004 3.08978 D84 3.07096 0.00000 0.00000 0.00000 0.00000 3.07096 D85 -0.06258 0.00000 0.00000 0.00011 0.00011 -0.06247 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-1.503566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425646 -0.009282 -0.526938 2 1 0 3.482322 -0.013250 -0.182407 3 1 0 2.468719 -0.009619 -1.624809 4 6 0 1.660683 -1.164041 0.103406 5 1 0 1.819480 -2.190842 -0.180986 6 6 0 1.165245 -0.709745 1.341900 7 1 0 0.762955 -1.332961 2.122939 8 6 0 1.669498 1.151466 0.103040 9 1 0 1.836102 2.176938 -0.181681 10 6 0 1.170615 0.701348 1.341676 11 1 0 0.773082 1.327856 2.122516 12 6 0 -2.000069 -0.659087 0.561250 13 6 0 -1.056371 -1.460919 -0.285384 14 6 0 -0.051793 -0.698072 -1.074526 15 6 0 -0.046482 0.698163 -1.074748 16 6 0 -1.045225 1.468882 -0.285848 17 6 0 -1.994995 0.674521 0.561038 18 1 0 -2.689791 -1.253523 1.165327 19 1 0 0.379806 -1.248983 -1.915028 20 1 0 0.389297 1.245509 -1.915422 21 1 0 -2.680174 1.274380 1.164926 22 8 0 -1.109823 2.681033 -0.322907 23 8 0 -1.130190 -2.672555 -0.322059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111432 0.000000 3 H 1.098715 1.762932 0.000000 4 C 1.521831 2.173563 2.229873 0.000000 5 H 2.290485 2.739881 2.695156 1.077226 0.000000 6 C 2.360469 2.859626 3.315204 1.409152 2.222803 7 H 3.396839 3.801474 4.325098 2.216520 2.675869 8 C 1.521831 2.173563 2.229873 2.315524 3.357706 9 H 2.290485 2.739884 2.695154 3.357705 4.367811 10 C 2.360469 2.859626 3.315204 2.291976 3.332309 11 H 3.396839 3.801475 4.325097 3.327791 4.333856 12 C 4.603624 5.570165 5.017043 3.723668 4.181644 13 C 3.780218 4.765091 4.040618 2.760739 2.968874 14 C 2.629066 3.708750 2.670160 2.130076 2.555081 15 C 2.629067 3.708752 2.670161 2.787519 3.553446 16 C 3.780217 4.765092 4.040617 3.795489 4.648775 17 C 4.603624 5.570166 5.017043 4.117490 4.828160 18 H 5.529882 6.438140 5.995196 4.479097 4.798401 19 H 2.765703 3.762262 2.446182 2.392057 2.442675 20 H 2.765701 3.762262 2.446180 3.390873 4.106360 21 H 5.529882 6.438140 5.995196 5.090753 5.836620 22 O 4.447354 5.326039 4.662673 4.758365 5.686486 23 O 4.447355 5.326037 4.662674 3.200877 2.992074 6 7 8 9 10 6 C 0.000000 7 H 1.077153 0.000000 8 C 2.291975 3.327791 0.000000 9 H 3.332309 4.333856 1.077226 0.000000 10 C 1.411103 2.216974 1.409152 2.222803 0.000000 11 H 2.216974 2.660837 2.216520 2.675869 1.077153 12 C 3.260551 3.244577 4.117497 4.828167 3.537384 13 C 2.854451 3.020983 3.795496 4.648781 3.504596 14 C 2.705629 3.360160 2.787524 3.553449 3.048062 15 C 3.048060 3.873739 2.130084 2.555087 2.705631 16 C 3.504590 4.113647 2.760744 2.968879 2.854451 17 C 3.537379 3.751774 3.723674 4.181650 3.260553 18 H 3.897201 3.583963 5.090759 5.836626 4.330746 19 H 3.393415 4.056973 3.390879 4.106364 3.877536 20 H 3.877532 4.805880 2.392059 2.442676 3.393414 21 H 4.330741 4.423930 4.479102 4.798407 3.897202 22 O 4.409635 5.059803 3.200879 2.992078 3.448244 23 O 3.448247 3.369945 4.758372 5.686491 4.409642 11 12 13 14 15 11 H 0.000000 12 C 3.751781 0.000000 13 C 4.113654 1.500096 0.000000 14 C 3.873742 2.544221 1.487905 0.000000 15 C 3.360164 2.887060 2.510898 1.396244 0.000000 16 C 3.020985 2.481442 2.929822 2.510898 1.487904 17 C 3.244582 1.333618 2.481441 2.887060 2.544221 18 H 4.423938 1.092694 2.194455 3.504925 3.976694 19 H 4.805885 3.484786 2.182490 1.093721 2.163139 20 H 4.056972 3.933251 3.474440 2.163139 1.093721 21 H 3.583967 2.136647 3.495997 3.976694 3.504925 22 O 3.369942 3.568007 4.142467 3.619766 2.372284 23 O 5.059811 2.364525 1.214437 2.372284 3.619766 16 17 18 19 20 16 C 0.000000 17 C 1.500096 0.000000 18 H 3.495997 2.136647 0.000000 19 H 3.474440 3.933250 4.348682 0.000000 20 H 2.182490 3.484786 5.021649 2.494510 0.000000 21 H 2.194456 1.092694 2.527921 5.021649 4.348682 22 O 1.214437 2.364525 4.493537 4.494315 2.616142 23 O 4.142467 3.568007 2.580373 2.616141 4.494316 21 22 23 21 H 0.000000 22 O 2.580373 0.000000 23 O 4.493537 5.353627 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425701 -0.000031 -0.526711 2 1 0 3.482344 -0.000046 -0.182058 3 1 0 2.468901 -0.000031 -1.624577 4 6 0 1.665049 -1.157781 0.103362 5 1 0 1.827772 -2.183928 -0.181173 6 6 0 1.167749 -0.705563 1.341870 7 1 0 0.767736 -1.330424 2.122764 8 6 0 1.665084 1.157742 0.103362 9 1 0 1.827831 2.183884 -0.181178 10 6 0 1.167769 0.705540 1.341869 11 1 0 0.767773 1.330414 2.122762 12 6 0 -1.997644 -0.666785 0.560862 13 6 0 -1.050815 -1.464899 -0.285788 14 6 0 -0.049045 -0.698123 -1.074694 15 6 0 -0.049030 0.698121 -1.074696 16 6 0 -1.050779 1.464923 -0.285790 17 6 0 -1.997627 0.666833 0.560861 18 1 0 -2.685177 -1.263927 1.164766 19 1 0 0.384736 -1.247261 -1.915233 20 1 0 0.384768 1.247248 -1.915234 21 1 0 -2.685145 1.263994 1.164764 22 8 0 -1.119968 2.676827 -0.322666 23 8 0 -1.120034 -2.676801 -0.322663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623511 1.0473316 0.6826597 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9074906869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.2\reactants_TS_endo_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000083 0.000050 -0.001879 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.476604355769E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0011 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 0.000000162 0.000000020 -0.000000024 2 1 0.000000023 0.000000003 -0.000000032 3 1 0.000000001 -0.000000009 -0.000000017 4 6 -0.000000134 0.000000056 -0.000000335 5 1 0.000000062 -0.000000085 0.000000009 6 6 -0.000000121 0.000000182 0.000000294 7 1 -0.000000001 -0.000000014 0.000000024 8 6 -0.000000150 -0.000000034 -0.000000502 9 1 0.000000073 0.000000076 0.000000037 10 6 -0.000000099 -0.000000265 0.000000416 11 1 -0.000000008 0.000000012 0.000000026 12 6 -0.000000004 -0.000000050 0.000000036 13 6 -0.000000027 0.000000034 -0.000000068 14 6 0.000000156 -0.000000641 0.000000160 15 6 0.000000210 0.000000727 0.000000215 16 6 -0.000000070 -0.000000026 -0.000000063 17 6 0.000000012 0.000000064 0.000000009 18 1 -0.000000005 0.000000002 -0.000000004 19 1 -0.000000001 -0.000000039 -0.000000060 20 1 -0.000000082 0.000000006 -0.000000130 21 1 0.000000003 -0.000000001 -0.000000011 22 8 0.000000004 0.000000052 0.000000008 23 8 -0.000000006 -0.000000071 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000727 RMS 0.000000170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000074 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07828 0.00177 0.00212 0.00408 0.00630 Eigenvalues --- 0.01035 0.01038 0.01403 0.01539 0.01601 Eigenvalues --- 0.02059 0.02160 0.02386 0.02657 0.02997 Eigenvalues --- 0.03036 0.03111 0.03127 0.03461 0.03500 Eigenvalues --- 0.03532 0.03840 0.04581 0.04789 0.04981 Eigenvalues --- 0.05393 0.06229 0.06498 0.07242 0.07855 Eigenvalues --- 0.09174 0.09454 0.10173 0.10335 0.11349 Eigenvalues --- 0.13046 0.13432 0.13736 0.14597 0.16645 Eigenvalues --- 0.22422 0.24763 0.25326 0.25414 0.25939 Eigenvalues --- 0.26243 0.26793 0.26997 0.27149 0.27637 Eigenvalues --- 0.28933 0.30403 0.31878 0.33408 0.35884 Eigenvalues --- 0.36463 0.39272 0.40755 0.46789 0.56627 Eigenvalues --- 0.71557 0.87303 0.87583 Eigenvectors required to have negative eigenvalues: R7 R12 R19 R6 R11 1 -0.59398 -0.59344 0.16111 0.15043 0.15016 R9 D74 D72 D8 D17 1 -0.14921 -0.11531 0.11522 -0.11033 0.11033 RFO step: Lambda0=2.582302427D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 R2 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 R3 2.87584 0.00000 0.00000 0.00000 0.00000 2.87584 R4 2.87584 0.00000 0.00000 0.00000 0.00000 2.87584 R5 2.03566 0.00000 0.00000 0.00000 0.00000 2.03566 R6 2.66291 0.00000 0.00000 0.00000 0.00000 2.66291 R7 4.02526 0.00000 0.00000 0.00001 0.00001 4.02527 R8 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R9 2.66660 0.00000 0.00000 0.00000 0.00000 2.66660 R10 2.03566 0.00000 0.00000 0.00000 0.00000 2.03566 R11 2.66291 0.00000 0.00000 0.00000 0.00000 2.66291 R12 4.02527 0.00000 0.00000 0.00000 0.00000 4.02527 R13 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R14 2.83477 0.00000 0.00000 0.00000 0.00000 2.83477 R15 2.52017 0.00000 0.00000 0.00000 0.00000 2.52017 R16 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R17 2.81173 0.00000 0.00000 0.00000 0.00000 2.81173 R18 2.29495 0.00000 0.00000 0.00000 0.00000 2.29495 R19 2.63852 0.00000 0.00000 0.00000 0.00000 2.63852 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.81173 0.00000 0.00000 0.00000 0.00000 2.81173 R22 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R23 2.83477 0.00000 0.00000 0.00000 0.00000 2.83477 R24 2.29495 0.00000 0.00000 0.00000 0.00000 2.29495 R25 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A1 1.84676 0.00000 0.00000 0.00000 0.00000 1.84676 A2 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A3 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A4 2.01901 0.00000 0.00000 0.00000 0.00000 2.01901 A5 2.01901 0.00000 0.00000 0.00000 0.00000 2.01901 A6 1.72899 0.00000 0.00000 0.00000 0.00000 1.72899 A7 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A8 1.87144 0.00000 0.00000 0.00000 0.00000 1.87144 A9 1.57986 0.00000 0.00000 0.00000 0.00000 1.57986 A10 2.20329 0.00000 0.00000 0.00000 0.00000 2.20329 A11 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 A12 1.70403 0.00000 0.00000 0.00000 0.00000 1.70403 A13 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 A14 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 A16 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A17 1.87144 0.00000 0.00000 0.00000 0.00000 1.87144 A18 1.57986 0.00000 0.00000 0.00000 0.00000 1.57986 A19 2.20329 0.00000 0.00000 0.00000 0.00000 2.20329 A20 1.75283 0.00000 0.00000 0.00000 0.00000 1.75284 A21 1.70403 0.00000 0.00000 0.00000 0.00000 1.70403 A22 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A23 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 A24 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 A25 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A26 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 A27 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A28 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 A29 2.10842 0.00000 0.00000 0.00000 0.00000 2.10842 A30 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A31 1.70858 0.00000 0.00000 0.00000 0.00000 1.70858 A32 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A33 1.56833 0.00000 0.00000 0.00000 0.00000 1.56832 A34 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A35 1.99958 0.00000 0.00000 0.00000 0.00000 1.99958 A36 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A37 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A38 1.70858 0.00000 0.00000 0.00000 0.00000 1.70858 A39 1.56832 0.00000 0.00000 0.00000 0.00000 1.56832 A40 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A41 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A42 1.99958 0.00000 0.00000 0.00000 0.00000 1.99958 A43 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 A44 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A45 2.10842 0.00000 0.00000 0.00000 0.00000 2.10842 A46 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A47 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A48 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 D1 -1.25005 0.00000 0.00000 0.00000 0.00000 -1.25005 D2 1.52644 0.00000 0.00000 0.00000 0.00000 1.52644 D3 -3.04357 0.00000 0.00000 0.00000 0.00000 -3.04357 D4 0.84450 0.00000 0.00000 0.00000 0.00000 0.84450 D5 -2.66220 0.00000 0.00000 0.00000 0.00000 -2.66220 D6 -0.94902 0.00000 0.00000 0.00000 0.00000 -0.94902 D7 3.01408 0.00000 0.00000 0.00000 0.00000 3.01408 D8 -0.49261 0.00000 0.00000 0.00000 0.00000 -0.49261 D9 1.22056 0.00000 0.00000 0.00000 0.00000 1.22056 D10 1.25006 0.00000 0.00000 -0.00001 -0.00001 1.25005 D11 -1.52644 0.00000 0.00000 0.00000 0.00000 -1.52644 D12 3.04358 0.00000 0.00000 0.00000 0.00000 3.04357 D13 -0.84449 0.00000 0.00000 0.00000 0.00000 -0.84450 D14 2.66220 0.00000 0.00000 0.00000 0.00000 2.66220 D15 0.94903 0.00000 0.00000 0.00000 0.00000 0.94902 D16 -3.01408 0.00000 0.00000 0.00000 0.00000 -3.01408 D17 0.49261 0.00000 0.00000 0.00000 0.00000 0.49261 D18 -1.22056 0.00000 0.00000 0.00000 0.00000 -1.22056 D19 -2.90327 0.00000 0.00000 0.00000 0.00000 -2.90327 D20 0.33004 0.00000 0.00000 0.00000 0.00000 0.33004 D21 -0.14353 0.00000 0.00000 0.00000 0.00000 -0.14352 D22 3.08978 0.00000 0.00000 0.00000 0.00000 3.08979 D23 1.75796 0.00000 0.00000 0.00000 0.00000 1.75797 D24 -1.29191 0.00000 0.00000 0.00000 0.00000 -1.29191 D25 -2.84366 0.00000 0.00000 0.00000 0.00000 -2.84366 D26 -0.67428 0.00000 0.00000 0.00000 0.00000 -0.67427 D27 1.43595 0.00000 0.00000 0.00000 0.00000 1.43595 D28 1.28566 0.00000 0.00000 0.00000 0.00000 1.28566 D29 -2.82814 0.00000 0.00000 0.00000 0.00000 -2.82814 D30 -0.71791 0.00000 0.00000 0.00000 0.00000 -0.71791 D31 -0.96815 0.00000 0.00000 0.00000 0.00000 -0.96815 D32 1.20123 0.00000 0.00000 0.00000 0.00000 1.20123 D33 -2.97173 0.00000 0.00000 0.00000 0.00000 -2.97173 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.05003 0.00000 0.00000 0.00000 0.00000 3.05003 D36 -3.05003 0.00000 0.00000 0.00000 0.00000 -3.05003 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.33004 0.00000 0.00000 0.00000 0.00000 -0.33004 D39 2.90327 0.00000 0.00000 0.00000 0.00000 2.90327 D40 -3.08979 0.00000 0.00000 0.00000 0.00000 -3.08979 D41 0.14352 0.00000 0.00000 0.00000 0.00000 0.14352 D42 1.29191 0.00000 0.00000 0.00000 0.00000 1.29191 D43 -1.75797 0.00000 0.00000 0.00000 0.00000 -1.75797 D44 0.67427 0.00000 0.00000 0.00000 0.00000 0.67427 D45 2.84366 0.00000 0.00000 0.00000 0.00000 2.84366 D46 -1.43595 0.00000 0.00000 0.00000 0.00000 -1.43595 D47 2.82814 0.00000 0.00000 0.00000 0.00000 2.82814 D48 -1.28567 0.00000 0.00000 0.00000 0.00000 -1.28566 D49 0.71791 0.00000 0.00000 0.00000 0.00000 0.71791 D50 -1.20123 0.00000 0.00000 0.00000 0.00000 -1.20123 D51 0.96815 0.00000 0.00000 0.00000 0.00000 0.96815 D52 2.97173 0.00000 0.00000 0.00000 0.00000 2.97173 D53 0.05998 0.00000 0.00000 0.00000 0.00000 0.05998 D54 -3.07096 0.00000 0.00000 0.00000 0.00000 -3.07096 D55 -3.08977 0.00000 0.00000 0.00000 0.00000 -3.08978 D56 0.06247 0.00000 0.00000 0.00000 0.00000 0.06247 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D59 -3.13274 0.00000 0.00000 0.00000 0.00000 -3.13274 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 1.85588 0.00000 0.00000 0.00000 0.00000 1.85589 D62 -0.05927 0.00000 0.00000 0.00000 0.00000 -0.05927 D63 -2.79582 0.00000 0.00000 0.00000 0.00000 -2.79582 D64 -1.29655 0.00000 0.00000 0.00000 0.00000 -1.29655 D65 3.07149 0.00000 0.00000 0.00000 0.00000 3.07149 D66 0.33493 0.00000 0.00000 0.00000 0.00000 0.33493 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -1.87237 0.00000 0.00000 0.00000 0.00000 -1.87237 D69 1.69649 0.00000 0.00000 0.00000 0.00000 1.69650 D70 1.87238 0.00000 0.00000 0.00000 0.00000 1.87237 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -2.71432 0.00000 0.00000 0.00000 0.00000 -2.71432 D73 -1.69650 0.00000 0.00000 0.00000 0.00000 -1.69650 D74 2.71431 0.00000 0.00000 0.00000 0.00000 2.71431 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 -1.85589 0.00000 0.00000 0.00000 0.00000 -1.85589 D77 1.29655 0.00000 0.00000 0.00000 0.00000 1.29655 D78 0.05926 0.00000 0.00000 0.00000 0.00000 0.05927 D79 -3.07149 0.00000 0.00000 0.00000 0.00000 -3.07149 D80 2.79583 0.00000 0.00000 0.00000 0.00000 2.79582 D81 -0.33493 0.00000 0.00000 0.00000 0.00000 -0.33493 D82 -0.05998 0.00000 0.00000 0.00000 0.00000 -0.05998 D83 3.08978 0.00000 0.00000 0.00000 0.00000 3.08978 D84 3.07096 0.00000 0.00000 0.00000 0.00000 3.07096 D85 -0.06247 0.00000 0.00000 0.00000 0.00000 -0.06247 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.061595D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5218 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5218 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4092 -DE/DX = 0.0 ! ! R7 R(4,14) 2.1301 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0772 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4111 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0772 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4092 -DE/DX = 0.0 ! ! R12 R(8,15) 2.1301 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0772 -DE/DX = 0.0 ! ! R14 R(12,13) 1.5001 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3336 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0927 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4879 -DE/DX = 0.0 ! ! R18 R(13,23) 1.2144 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3962 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0937 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4879 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0937 -DE/DX = 0.0 ! ! R23 R(16,17) 1.5001 -DE/DX = 0.0 ! ! R24 R(16,22) 1.2144 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.8118 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.291 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.291 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.6807 -DE/DX = 0.0 ! ! A5 A(3,1,8) 115.6807 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.0641 -DE/DX = 0.0 ! ! A7 A(1,4,5) 122.6719 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.2258 -DE/DX = 0.0 ! ! A9 A(1,4,14) 90.5196 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.2393 -DE/DX = 0.0 ! ! A11 A(5,4,14) 100.4301 -DE/DX = 0.0 ! ! A12 A(6,4,14) 97.634 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.5957 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.718 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4583 -DE/DX = 0.0 ! ! A16 A(1,8,9) 122.6719 -DE/DX = 0.0 ! ! A17 A(1,8,10) 107.2259 -DE/DX = 0.0 ! ! A18 A(1,8,15) 90.5194 -DE/DX = 0.0 ! ! A19 A(9,8,10) 126.2393 -DE/DX = 0.0 ! ! A20 A(9,8,15) 100.43 -DE/DX = 0.0 ! ! A21 A(10,8,15) 97.6338 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.7179 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4583 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.5957 -DE/DX = 0.0 ! ! A25 A(13,12,17) 122.143 -DE/DX = 0.0 ! ! A26 A(13,12,18) 114.7284 -DE/DX = 0.0 ! ! A27 A(17,12,18) 123.1269 -DE/DX = 0.0 ! ! A28 A(12,13,14) 116.7453 -DE/DX = 0.0 ! ! A29 A(12,13,23) 120.8034 -DE/DX = 0.0 ! ! A30 A(14,13,23) 122.4483 -DE/DX = 0.0 ! ! A31 A(4,14,13) 97.8943 -DE/DX = 0.0 ! ! A32 A(4,14,15) 102.4616 -DE/DX = 0.0 ! ! A33 A(4,14,19) 89.8584 -DE/DX = 0.0 ! ! A34 A(13,14,15) 121.0207 -DE/DX = 0.0 ! ! A35 A(13,14,19) 114.5672 -DE/DX = 0.0 ! ! A36 A(15,14,19) 120.1375 -DE/DX = 0.0 ! ! A37 A(8,15,14) 102.4615 -DE/DX = 0.0 ! ! A38 A(8,15,16) 97.8943 -DE/DX = 0.0 ! ! A39 A(8,15,20) 89.8582 -DE/DX = 0.0 ! ! A40 A(14,15,16) 121.0208 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.1376 -DE/DX = 0.0 ! ! A42 A(16,15,20) 114.5673 -DE/DX = 0.0 ! ! A43 A(15,16,17) 116.7453 -DE/DX = 0.0 ! ! A44 A(15,16,22) 122.4484 -DE/DX = 0.0 ! ! A45 A(17,16,22) 120.8033 -DE/DX = 0.0 ! ! A46 A(12,17,16) 122.143 -DE/DX = 0.0 ! ! A47 A(12,17,21) 123.1269 -DE/DX = 0.0 ! ! A48 A(16,17,21) 114.7284 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -71.6226 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 87.4583 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -174.3839 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 48.3862 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -152.5329 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -54.375 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 172.6943 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -28.2247 -DE/DX = 0.0 ! ! D9 D(8,1,4,14) 69.9331 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 71.623 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -87.4583 -DE/DX = 0.0 ! ! D12 D(2,1,8,15) 174.3841 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -48.3858 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 152.5329 -DE/DX = 0.0 ! ! D15 D(3,1,8,15) 54.3753 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -172.6939 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) 28.2247 -DE/DX = 0.0 ! ! D18 D(4,1,8,15) -69.9329 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -166.3449 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 18.9101 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) -8.2235 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) 177.0316 -DE/DX = 0.0 ! ! D23 D(14,4,6,7) 100.724 -DE/DX = 0.0 ! ! D24 D(14,4,6,10) -74.021 -DE/DX = 0.0 ! ! D25 D(1,4,14,13) -162.9295 -DE/DX = 0.0 ! ! D26 D(1,4,14,15) -38.6331 -DE/DX = 0.0 ! ! D27 D(1,4,14,19) 82.2739 -DE/DX = 0.0 ! ! D28 D(5,4,14,13) 73.6631 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -162.0405 -DE/DX = 0.0 ! ! D30 D(5,4,14,19) -41.1335 -DE/DX = 0.0 ! ! D31 D(6,4,14,13) -55.4711 -DE/DX = 0.0 ! ! D32 D(6,4,14,15) 68.8253 -DE/DX = 0.0 ! ! D33 D(6,4,14,19) -170.2676 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0001 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) 174.7539 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) -174.7541 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) -18.91 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) 166.345 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) -177.0319 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 8.2231 -DE/DX = 0.0 ! ! D42 D(15,8,10,6) 74.0208 -DE/DX = 0.0 ! ! D43 D(15,8,10,11) -100.7242 -DE/DX = 0.0 ! ! D44 D(1,8,15,14) 38.633 -DE/DX = 0.0 ! ! D45 D(1,8,15,16) 162.9294 -DE/DX = 0.0 ! ! D46 D(1,8,15,20) -82.274 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 162.0404 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -73.6632 -DE/DX = 0.0 ! ! D49 D(9,8,15,20) 41.1334 -DE/DX = 0.0 ! ! D50 D(10,8,15,14) -68.8255 -DE/DX = 0.0 ! ! D51 D(10,8,15,16) 55.4709 -DE/DX = 0.0 ! ! D52 D(10,8,15,20) 170.2675 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) 3.4369 -DE/DX = 0.0 ! ! D54 D(17,12,13,23) -175.953 -DE/DX = 0.0 ! ! D55 D(18,12,13,14) -177.031 -DE/DX = 0.0 ! ! D56 D(18,12,13,23) 3.5791 -DE/DX = 0.0 ! ! D57 D(13,12,17,16) 0.0 -DE/DX = 0.0 ! ! D58 D(13,12,17,21) 179.4925 -DE/DX = 0.0 ! ! D59 D(18,12,17,16) -179.4925 -DE/DX = 0.0 ! ! D60 D(18,12,17,21) 0.0 -DE/DX = 0.0 ! ! D61 D(12,13,14,4) 106.3344 -DE/DX = 0.0 ! ! D62 D(12,13,14,15) -3.3958 -DE/DX = 0.0 ! ! D63 D(12,13,14,19) -160.1888 -DE/DX = 0.0 ! ! D64 D(23,13,14,4) -74.2867 -DE/DX = 0.0 ! ! D65 D(23,13,14,15) 175.9832 -DE/DX = 0.0 ! ! D66 D(23,13,14,19) 19.1902 -DE/DX = 0.0 ! ! D67 D(4,14,15,8) 0.0001 -DE/DX = 0.0 ! ! D68 D(4,14,15,16) -107.279 -DE/DX = 0.0 ! ! D69 D(4,14,15,20) 97.202 -DE/DX = 0.0 ! ! D70 D(13,14,15,8) 107.2793 -DE/DX = 0.0 ! ! D71 D(13,14,15,16) 0.0002 -DE/DX = 0.0 ! ! D72 D(13,14,15,20) -155.5188 -DE/DX = 0.0 ! ! D73 D(19,14,15,8) -97.2022 -DE/DX = 0.0 ! ! D74 D(19,14,15,16) 155.5187 -DE/DX = 0.0 ! ! D75 D(19,14,15,20) -0.0003 -DE/DX = 0.0 ! ! D76 D(8,15,16,17) -106.3345 -DE/DX = 0.0 ! ! D77 D(8,15,16,22) 74.2866 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) 3.3955 -DE/DX = 0.0 ! ! D79 D(14,15,16,22) -175.9834 -DE/DX = 0.0 ! ! D80 D(20,15,16,17) 160.189 -DE/DX = 0.0 ! ! D81 D(20,15,16,22) -19.19 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -3.4368 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 177.0311 -DE/DX = 0.0 ! ! D84 D(22,16,17,12) 175.953 -DE/DX = 0.0 ! ! D85 D(22,16,17,21) -3.5791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425646 -0.009282 -0.526938 2 1 0 3.482322 -0.013250 -0.182407 3 1 0 2.468719 -0.009619 -1.624809 4 6 0 1.660683 -1.164041 0.103406 5 1 0 1.819480 -2.190842 -0.180986 6 6 0 1.165245 -0.709745 1.341900 7 1 0 0.762955 -1.332961 2.122939 8 6 0 1.669498 1.151466 0.103040 9 1 0 1.836102 2.176938 -0.181681 10 6 0 1.170615 0.701348 1.341676 11 1 0 0.773082 1.327856 2.122516 12 6 0 -2.000069 -0.659087 0.561250 13 6 0 -1.056371 -1.460919 -0.285384 14 6 0 -0.051793 -0.698072 -1.074526 15 6 0 -0.046482 0.698163 -1.074748 16 6 0 -1.045225 1.468882 -0.285848 17 6 0 -1.994995 0.674521 0.561038 18 1 0 -2.689791 -1.253523 1.165327 19 1 0 0.379806 -1.248983 -1.915028 20 1 0 0.389297 1.245509 -1.915422 21 1 0 -2.680174 1.274380 1.164926 22 8 0 -1.109823 2.681033 -0.322907 23 8 0 -1.130190 -2.672555 -0.322059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111432 0.000000 3 H 1.098715 1.762932 0.000000 4 C 1.521831 2.173563 2.229873 0.000000 5 H 2.290485 2.739881 2.695156 1.077226 0.000000 6 C 2.360469 2.859626 3.315204 1.409152 2.222803 7 H 3.396839 3.801474 4.325098 2.216520 2.675869 8 C 1.521831 2.173563 2.229873 2.315524 3.357706 9 H 2.290485 2.739884 2.695154 3.357705 4.367811 10 C 2.360469 2.859626 3.315204 2.291976 3.332309 11 H 3.396839 3.801475 4.325097 3.327791 4.333856 12 C 4.603624 5.570165 5.017043 3.723668 4.181644 13 C 3.780218 4.765091 4.040618 2.760739 2.968874 14 C 2.629066 3.708750 2.670160 2.130076 2.555081 15 C 2.629067 3.708752 2.670161 2.787519 3.553446 16 C 3.780217 4.765092 4.040617 3.795489 4.648775 17 C 4.603624 5.570166 5.017043 4.117490 4.828160 18 H 5.529882 6.438140 5.995196 4.479097 4.798401 19 H 2.765703 3.762262 2.446182 2.392057 2.442675 20 H 2.765701 3.762262 2.446180 3.390873 4.106360 21 H 5.529882 6.438140 5.995196 5.090753 5.836620 22 O 4.447354 5.326039 4.662673 4.758365 5.686486 23 O 4.447355 5.326037 4.662674 3.200877 2.992074 6 7 8 9 10 6 C 0.000000 7 H 1.077153 0.000000 8 C 2.291975 3.327791 0.000000 9 H 3.332309 4.333856 1.077226 0.000000 10 C 1.411103 2.216974 1.409152 2.222803 0.000000 11 H 2.216974 2.660837 2.216520 2.675869 1.077153 12 C 3.260551 3.244577 4.117497 4.828167 3.537384 13 C 2.854451 3.020983 3.795496 4.648781 3.504596 14 C 2.705629 3.360160 2.787524 3.553449 3.048062 15 C 3.048060 3.873739 2.130084 2.555087 2.705631 16 C 3.504590 4.113647 2.760744 2.968879 2.854451 17 C 3.537379 3.751774 3.723674 4.181650 3.260553 18 H 3.897201 3.583963 5.090759 5.836626 4.330746 19 H 3.393415 4.056973 3.390879 4.106364 3.877536 20 H 3.877532 4.805880 2.392059 2.442676 3.393414 21 H 4.330741 4.423930 4.479102 4.798407 3.897202 22 O 4.409635 5.059803 3.200879 2.992078 3.448244 23 O 3.448247 3.369945 4.758372 5.686491 4.409642 11 12 13 14 15 11 H 0.000000 12 C 3.751781 0.000000 13 C 4.113654 1.500096 0.000000 14 C 3.873742 2.544221 1.487905 0.000000 15 C 3.360164 2.887060 2.510898 1.396244 0.000000 16 C 3.020985 2.481442 2.929822 2.510898 1.487904 17 C 3.244582 1.333618 2.481441 2.887060 2.544221 18 H 4.423938 1.092694 2.194455 3.504925 3.976694 19 H 4.805885 3.484786 2.182490 1.093721 2.163139 20 H 4.056972 3.933251 3.474440 2.163139 1.093721 21 H 3.583967 2.136647 3.495997 3.976694 3.504925 22 O 3.369942 3.568007 4.142467 3.619766 2.372284 23 O 5.059811 2.364525 1.214437 2.372284 3.619766 16 17 18 19 20 16 C 0.000000 17 C 1.500096 0.000000 18 H 3.495997 2.136647 0.000000 19 H 3.474440 3.933250 4.348682 0.000000 20 H 2.182490 3.484786 5.021649 2.494510 0.000000 21 H 2.194456 1.092694 2.527921 5.021649 4.348682 22 O 1.214437 2.364525 4.493537 4.494315 2.616142 23 O 4.142467 3.568007 2.580373 2.616141 4.494316 21 22 23 21 H 0.000000 22 O 2.580373 0.000000 23 O 4.493537 5.353627 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425701 -0.000031 -0.526711 2 1 0 3.482344 -0.000046 -0.182058 3 1 0 2.468901 -0.000031 -1.624577 4 6 0 1.665049 -1.157781 0.103362 5 1 0 1.827772 -2.183928 -0.181173 6 6 0 1.167749 -0.705563 1.341870 7 1 0 0.767736 -1.330424 2.122764 8 6 0 1.665084 1.157742 0.103362 9 1 0 1.827831 2.183884 -0.181178 10 6 0 1.167769 0.705540 1.341869 11 1 0 0.767773 1.330414 2.122762 12 6 0 -1.997644 -0.666785 0.560862 13 6 0 -1.050815 -1.464899 -0.285788 14 6 0 -0.049045 -0.698123 -1.074694 15 6 0 -0.049030 0.698121 -1.074696 16 6 0 -1.050779 1.464923 -0.285790 17 6 0 -1.997627 0.666833 0.560861 18 1 0 -2.685177 -1.263927 1.164766 19 1 0 0.384736 -1.247261 -1.915233 20 1 0 0.384768 1.247248 -1.915234 21 1 0 -2.685145 1.263994 1.164764 22 8 0 -1.119968 2.676827 -0.322666 23 8 0 -1.120034 -2.676801 -0.322663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623511 1.0473316 0.6826597 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17524 -1.17480 -1.14878 -1.07138 -0.98078 Alpha occ. eigenvalues -- -0.93128 -0.92663 -0.88384 -0.80696 -0.77880 Alpha occ. eigenvalues -- -0.74099 -0.70236 -0.66247 -0.63000 -0.62250 Alpha occ. eigenvalues -- -0.61342 -0.59556 -0.56821 -0.54476 -0.53735 Alpha occ. eigenvalues -- -0.52663 -0.50838 -0.50697 -0.50411 -0.50168 Alpha occ. eigenvalues -- -0.49380 -0.48154 -0.44397 -0.41722 -0.39238 Alpha occ. eigenvalues -- -0.37599 -0.36442 -0.35154 Alpha virt. eigenvalues -- -0.05456 -0.01376 -0.00794 0.02807 0.04412 Alpha virt. eigenvalues -- 0.07514 0.09375 0.11003 0.11275 0.12007 Alpha virt. eigenvalues -- 0.12825 0.13813 0.14278 0.15021 0.16344 Alpha virt. eigenvalues -- 0.16504 0.17222 0.18029 0.18119 0.19352 Alpha virt. eigenvalues -- 0.19499 0.19952 0.20031 0.20277 0.20511 Alpha virt. eigenvalues -- 0.20639 0.20913 0.21212 0.21236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17524 -1.17480 -1.14878 -1.07138 -0.98078 1 1 C 1S 0.00004 0.12372 0.33787 -0.14835 0.04180 2 1PX -0.00001 -0.04193 -0.09531 0.01593 -0.01942 3 1PY -0.00707 0.00000 0.00000 0.00000 0.00000 4 1PZ 0.00001 0.03163 0.08811 -0.04865 -0.06625 5 2 H 1S 0.00001 0.04232 0.12224 -0.06540 0.00052 6 3 H 1S 0.00002 0.04378 0.11468 -0.04092 0.06117 7 4 C 1S 0.02175 0.13875 0.33460 -0.12697 -0.02779 8 1PX -0.01241 -0.01874 -0.00614 -0.03157 -0.01316 9 1PY -0.00560 0.04746 0.13535 -0.04945 -0.02014 10 1PZ -0.00201 0.01251 0.04247 -0.03587 -0.10748 11 5 H 1S 0.01437 0.04492 0.09278 -0.03463 0.01196 12 6 C 1S 0.01182 0.13055 0.32496 -0.13436 -0.21043 13 1PX -0.00347 0.00769 0.04359 -0.04085 -0.01333 14 1PY -0.00894 0.02897 0.08481 -0.03500 -0.05892 15 1PZ -0.00660 -0.05181 -0.11775 0.03409 -0.01215 16 7 H 1S 0.00768 0.03754 0.08362 -0.03260 -0.08351 17 8 C 1S -0.02165 0.13877 0.33460 -0.12697 -0.02780 18 1PX 0.01239 -0.01875 -0.00614 -0.03157 -0.01316 19 1PY -0.00564 -0.04746 -0.13535 0.04945 0.02014 20 1PZ 0.00202 0.01251 0.04247 -0.03587 -0.10748 21 9 H 1S -0.01434 0.04493 0.09278 -0.03463 0.01196 22 10 C 1S -0.01173 0.13055 0.32496 -0.13437 -0.21043 23 1PX 0.00347 0.00768 0.04359 -0.04084 -0.01333 24 1PY -0.00896 -0.02896 -0.08481 0.03500 0.05892 25 1PZ 0.00656 -0.05181 -0.11775 0.03409 -0.01215 26 11 H 1S -0.00765 0.03755 0.08362 -0.03260 -0.08352 27 12 C 1S 0.07232 0.12924 0.03435 0.42226 -0.34585 28 1PX 0.02852 0.04981 0.01267 0.05738 0.03864 29 1PY -0.07196 -0.02005 0.03802 0.13076 -0.10227 30 1PZ -0.02667 -0.04294 -0.00151 -0.05256 -0.03867 31 13 C 1S 0.33271 0.34929 -0.05849 0.20322 0.04114 32 1PX -0.01155 0.00177 0.04259 -0.02395 0.14283 33 1PY -0.22822 -0.16036 0.16018 0.23566 0.02853 34 1PZ -0.00659 -0.00668 -0.00260 0.02395 -0.13179 35 14 C 1S 0.07389 0.16635 0.16326 0.24719 0.42383 36 1PX -0.03250 -0.03340 0.04690 -0.09350 0.00417 37 1PY -0.07000 -0.01366 0.06741 0.07299 0.10416 38 1PZ 0.02388 0.04800 0.03037 0.04116 -0.04089 39 15 C 1S -0.07377 0.16640 0.16326 0.24719 0.42383 40 1PX 0.03247 -0.03342 0.04689 -0.09351 0.00417 41 1PY -0.06999 0.01371 -0.06741 -0.07299 -0.10416 42 1PZ -0.02385 0.04802 0.03037 0.04116 -0.04089 43 16 C 1S -0.33246 0.34952 -0.05850 0.20322 0.04114 44 1PX 0.01155 0.00177 0.04258 -0.02396 0.14283 45 1PY -0.22811 0.16052 -0.16018 -0.23565 -0.02853 46 1PZ 0.00659 -0.00669 -0.00260 0.02395 -0.13179 47 17 C 1S -0.07223 0.12929 0.03435 0.42226 -0.34585 48 1PX -0.02848 0.04983 0.01267 0.05738 0.03864 49 1PY -0.07195 0.02010 -0.03802 -0.13077 0.10227 50 1PZ 0.02664 -0.04296 -0.00151 -0.05256 -0.03867 51 18 H 1S 0.03614 0.04296 0.00104 0.12590 -0.15015 52 19 H 1S 0.03620 0.06221 0.06018 0.06131 0.18513 53 20 H 1S -0.03615 0.06223 0.06018 0.06131 0.18513 54 21 H 1S -0.03611 0.04299 0.00104 0.12590 -0.15015 55 22 O 1S -0.49949 0.43117 -0.25300 -0.20837 -0.02803 56 1PX -0.01441 0.01604 0.00408 -0.01033 0.04338 57 1PY 0.24385 -0.22519 0.09221 -0.00541 -0.00714 58 1PZ -0.00762 0.00661 -0.00416 0.00427 -0.04160 59 23 O 1S 0.49980 0.43082 -0.25300 -0.20837 -0.02803 60 1PX 0.01442 0.01603 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C 1S -0.39538 0.10462 0.24357 0.07238 0.01476 18 1PX 0.03910 0.15134 0.01182 0.02137 0.04919 19 1PY -0.05800 -0.04875 0.03555 0.00167 -0.00543 20 1PZ -0.05496 -0.18059 0.06046 0.08897 0.01401 21 9 H 1S -0.20327 0.06015 0.12307 0.01831 0.00442 22 10 C 1S -0.24422 -0.35807 0.16312 0.12563 -0.03127 23 1PX -0.02530 0.05939 0.03297 0.01377 0.01753 24 1PY -0.16263 0.09654 0.10785 0.08151 0.01672 25 1PZ 0.09320 -0.06650 -0.05080 -0.00582 -0.01620 26 11 H 1S -0.12163 -0.17194 0.08060 0.08141 -0.01903 27 12 C 1S 0.07600 0.13574 0.23781 -0.27783 -0.15036 28 1PX 0.03515 -0.04152 0.05731 0.00744 0.19623 29 1PY -0.05243 0.04787 -0.17194 0.20674 -0.17139 30 1PZ -0.02511 0.02389 -0.05346 -0.00819 -0.17348 31 13 C 1S 0.16933 -0.04476 0.30726 0.01701 0.29821 32 1PX 0.06762 -0.06158 -0.03873 0.24407 -0.00850 33 1PY 0.12791 -0.02925 0.18488 0.00064 0.09959 34 1PZ -0.01726 0.03664 0.02797 -0.22331 0.02053 35 14 C 1S 0.19227 -0.10278 0.14406 0.29052 -0.18211 36 1PX -0.00794 0.05520 -0.08864 -0.02084 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0.000000 21 H 0.000000 0.000000 0.818834 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.475976 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.475976 Mulliken charges: 1 1 C -0.317796 2 H 0.175514 3 H 0.163027 4 C -0.040297 5 H 0.151091 6 C -0.181669 7 H 0.162579 8 C -0.040295 9 H 0.151091 10 C -0.181671 11 H 0.162580 12 C -0.235154 13 C 0.524126 14 C -0.272915 15 C -0.272919 16 C 0.524127 17 C -0.235154 18 H 0.181166 19 H 0.176678 20 H 0.176678 21 H 0.181166 22 O -0.475976 23 O -0.475976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020745 4 C 0.110794 6 C -0.019090 8 C 0.110796 10 C -0.019091 12 C -0.053989 13 C 0.524126 14 C -0.096237 15 C -0.096241 16 C 0.524127 17 C -0.053988 22 O -0.475976 23 O -0.475976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7239 Y= 0.0000 Z= 0.4026 Tot= 2.7535 N-N= 4.379074906869D+02 E-N=-7.903151210886D+02 KE=-4.147512110175D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175236 -0.973855 2 O -1.174799 -1.023896 3 O -1.148781 -1.112609 4 O -1.071379 -1.041004 5 O -0.980778 -0.995827 6 O -0.931285 -0.927493 7 O -0.926627 -0.949252 8 O -0.883842 -0.849415 9 O -0.806958 -0.796217 10 O -0.778798 -0.734606 11 O -0.740987 -0.757042 12 O -0.702357 -0.721922 13 O -0.662471 -0.663426 14 O -0.629995 -0.554008 15 O -0.622496 -0.553212 16 O -0.613424 -0.581659 17 O -0.595555 -0.555753 18 O -0.568211 -0.551691 19 O -0.544755 -0.418118 20 O -0.537349 -0.493062 21 O -0.526632 -0.452184 22 O -0.508377 -0.485816 23 O -0.506967 -0.434998 24 O -0.504107 -0.486312 25 O -0.501681 -0.469757 26 O -0.493799 -0.481436 27 O -0.481537 -0.469981 28 O -0.443970 -0.448834 29 O -0.417217 -0.400470 30 O -0.392381 -0.265130 31 O -0.375993 -0.306783 32 O -0.364422 -0.396249 33 O -0.351542 -0.385544 34 V -0.054561 -0.289072 35 V -0.013757 -0.307481 36 V -0.007944 -0.302539 37 V 0.028068 -0.228459 38 V 0.044121 -0.264609 39 V 0.075142 -0.240082 40 V 0.093749 -0.247765 41 V 0.110027 -0.239518 42 V 0.112753 -0.226251 43 V 0.120068 -0.207520 44 V 0.128247 -0.225314 45 V 0.138131 -0.180825 46 V 0.142779 -0.131979 47 V 0.150208 -0.193180 48 V 0.163443 -0.069997 49 V 0.165044 -0.242341 50 V 0.172221 -0.196715 51 V 0.180286 -0.262853 52 V 0.181193 -0.270270 53 V 0.193523 -0.268377 54 V 0.194986 -0.131356 55 V 0.199523 -0.261423 56 V 0.200306 -0.270705 57 V 0.202768 -0.264731 58 V 0.205108 -0.262939 59 V 0.206390 -0.271068 60 V 0.209129 -0.259300 61 V 0.212117 -0.228265 62 V 0.212364 -0.260884 Total kinetic energy from orbitals=-4.147512110175D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RPM6|ZDO|C11H10O2|FT614|31-Oct-2016 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint pop=full||Tit le Card Required||0,1|C,2.4256461117,-0.0092820167,-0.5269380849|H,3.4 823219762,-0.0132500754,-0.1824065025|H,2.468718715,-0.0096193991,-1.6 248085237|C,1.6606832726,-1.1640408558,0.1034059794|H,1.8194804844,-2. 1908418196,-0.1809862329|C,1.1652447902,-0.7097446451,1.3418995003|H,0 .7629554192,-1.3329614196,2.1229385452|C,1.6694977124,1.1514661357,0.1 030397766|H,1.8361022107,2.1769379969,-0.1816809639|C,1.1706154951,0.7 013477467,1.3416756223|H,0.7730822327,1.3278564975,2.1225162139|C,-2.0 000687884,-0.659087106,0.5612497959|C,-1.0563714474,-1.4609191967,-0.2 853835439|C,-0.0517926068,-0.698071587,-1.0745256564|C,-0.0464823931,0 .6981626925,-1.0747482187|C,-1.0452252476,1.4688816177,-0.2858481349|C ,-1.9949952697,0.674521304,0.5610383347|H,-2.6897910446,-1.2535232403, 1.1653270912|H,0.3798064436,-1.2489832106,-1.9150278265|H,0.3892974308 ,1.245508562,-1.9154224341|H,-2.6801740204,1.2743795511,1.1649262955|O ,-1.10982253,2.6810329393,-0.3229067284|O,-1.1301899465,-2.6725554715, -0.3220593044||Version=EM64W-G09RevD.01|State=1-A|HF=0.0476604|RMSD=9. 064e-009|RMSF=1.699e-007|Dipole=1.0716938,-0.0040549,0.1582529|PG=C01 [X(C11H10O2)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 16:22:10 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.2\reactants_TS_endo_PM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4256461117,-0.0092820167,-0.5269380849 H,0,3.4823219762,-0.0132500754,-0.1824065025 H,0,2.468718715,-0.0096193991,-1.6248085237 C,0,1.6606832726,-1.1640408558,0.1034059794 H,0,1.8194804844,-2.1908418196,-0.1809862329 C,0,1.1652447902,-0.7097446451,1.3418995003 H,0,0.7629554192,-1.3329614196,2.1229385452 C,0,1.6694977124,1.1514661357,0.1030397766 H,0,1.8361022107,2.1769379969,-0.1816809639 C,0,1.1706154951,0.7013477467,1.3416756223 H,0,0.7730822327,1.3278564975,2.1225162139 C,0,-2.0000687884,-0.659087106,0.5612497959 C,0,-1.0563714474,-1.4609191967,-0.2853835439 C,0,-0.0517926068,-0.698071587,-1.0745256564 C,0,-0.0464823931,0.6981626925,-1.0747482187 C,0,-1.0452252476,1.4688816177,-0.2858481349 C,0,-1.9949952697,0.674521304,0.5610383347 H,0,-2.6897910446,-1.2535232403,1.1653270912 H,0,0.3798064436,-1.2489832106,-1.9150278265 H,0,0.3892974308,1.245508562,-1.9154224341 H,0,-2.6801740204,1.2743795511,1.1649262955 O,0,-1.10982253,2.6810329393,-0.3229067284 O,0,-1.1301899465,-2.6725554715,-0.3220593044 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1114 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5218 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5218 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0772 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.1301 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0772 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0772 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4092 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.1301 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0772 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.5001 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3336 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0927 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4879 calculate D2E/DX2 analytically ! ! R18 R(13,23) 1.2144 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3962 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0937 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4879 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.5001 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.2144 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.8118 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.291 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.291 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.6807 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 115.6807 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.0641 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.6719 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.2258 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 90.5196 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.2393 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 100.4301 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 97.634 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.5957 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.718 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4583 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.6719 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 107.2259 calculate D2E/DX2 analytically ! ! A18 A(1,8,15) 90.5194 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 126.2393 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 100.43 calculate D2E/DX2 analytically ! ! A21 A(10,8,15) 97.6338 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.7179 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4583 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.5957 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 122.143 calculate D2E/DX2 analytically ! ! A26 A(13,12,18) 114.7284 calculate D2E/DX2 analytically ! ! A27 A(17,12,18) 123.1269 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 116.7453 calculate D2E/DX2 analytically ! ! A29 A(12,13,23) 120.8034 calculate D2E/DX2 analytically ! ! A30 A(14,13,23) 122.4483 calculate D2E/DX2 analytically ! ! A31 A(4,14,13) 97.8943 calculate D2E/DX2 analytically ! ! A32 A(4,14,15) 102.4616 calculate D2E/DX2 analytically ! ! A33 A(4,14,19) 89.8584 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 121.0207 calculate D2E/DX2 analytically ! ! A35 A(13,14,19) 114.5672 calculate D2E/DX2 analytically ! ! A36 A(15,14,19) 120.1375 calculate D2E/DX2 analytically ! ! A37 A(8,15,14) 102.4615 calculate D2E/DX2 analytically ! ! A38 A(8,15,16) 97.8943 calculate D2E/DX2 analytically ! ! A39 A(8,15,20) 89.8582 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 121.0208 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 120.1376 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 114.5673 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 116.7453 calculate D2E/DX2 analytically ! ! A44 A(15,16,22) 122.4484 calculate D2E/DX2 analytically ! ! A45 A(17,16,22) 120.8033 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 122.143 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 123.1269 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 114.7284 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -71.6226 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 87.4583 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -174.3839 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 48.3862 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -152.5329 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -54.375 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 172.6943 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -28.2247 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,14) 69.9331 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 71.623 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -87.4583 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,15) 174.3841 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -48.3858 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 152.5329 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,15) 54.3753 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) -172.6939 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) 28.2247 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,15) -69.9329 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) -166.3449 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) 18.9101 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) -8.2235 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) 177.0316 calculate D2E/DX2 analytically ! ! D23 D(14,4,6,7) 100.724 calculate D2E/DX2 analytically ! ! D24 D(14,4,6,10) -74.021 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,13) -162.9295 calculate D2E/DX2 analytically ! ! D26 D(1,4,14,15) -38.6331 calculate D2E/DX2 analytically ! ! D27 D(1,4,14,19) 82.2739 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,13) 73.6631 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -162.0405 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,19) -41.1335 calculate D2E/DX2 analytically ! ! D31 D(6,4,14,13) -55.4711 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,15) 68.8253 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,19) -170.2676 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0001 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) 174.7539 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) -174.7541 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) -18.91 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) 166.345 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) -177.0319 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) 8.2231 calculate D2E/DX2 analytically ! ! D42 D(15,8,10,6) 74.0208 calculate D2E/DX2 analytically ! ! D43 D(15,8,10,11) -100.7242 calculate D2E/DX2 analytically ! ! D44 D(1,8,15,14) 38.633 calculate D2E/DX2 analytically ! ! D45 D(1,8,15,16) 162.9294 calculate D2E/DX2 analytically ! ! D46 D(1,8,15,20) -82.274 calculate D2E/DX2 analytically ! ! D47 D(9,8,15,14) 162.0404 calculate D2E/DX2 analytically ! ! D48 D(9,8,15,16) -73.6632 calculate D2E/DX2 analytically ! ! D49 D(9,8,15,20) 41.1334 calculate D2E/DX2 analytically ! ! D50 D(10,8,15,14) -68.8255 calculate D2E/DX2 analytically ! ! D51 D(10,8,15,16) 55.4709 calculate D2E/DX2 analytically ! ! D52 D(10,8,15,20) 170.2675 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) 3.4369 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,23) -175.953 calculate D2E/DX2 analytically ! ! D55 D(18,12,13,14) -177.031 calculate D2E/DX2 analytically ! ! D56 D(18,12,13,23) 3.5791 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,16) 0.0 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,21) 179.4925 calculate D2E/DX2 analytically ! ! D59 D(18,12,17,16) -179.4925 calculate D2E/DX2 analytically ! ! D60 D(18,12,17,21) 0.0 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,4) 106.3344 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,15) -3.3958 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,19) -160.1888 calculate D2E/DX2 analytically ! ! D64 D(23,13,14,4) -74.2867 calculate D2E/DX2 analytically ! ! D65 D(23,13,14,15) 175.9832 calculate D2E/DX2 analytically ! ! D66 D(23,13,14,19) 19.1902 calculate D2E/DX2 analytically ! ! D67 D(4,14,15,8) 0.0001 calculate D2E/DX2 analytically ! ! D68 D(4,14,15,16) -107.279 calculate D2E/DX2 analytically ! ! D69 D(4,14,15,20) 97.202 calculate D2E/DX2 analytically ! ! D70 D(13,14,15,8) 107.2793 calculate D2E/DX2 analytically ! ! D71 D(13,14,15,16) 0.0002 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,20) -155.5188 calculate D2E/DX2 analytically ! ! D73 D(19,14,15,8) -97.2022 calculate D2E/DX2 analytically ! ! D74 D(19,14,15,16) 155.5187 calculate D2E/DX2 analytically ! ! D75 D(19,14,15,20) -0.0003 calculate D2E/DX2 analytically ! ! D76 D(8,15,16,17) -106.3345 calculate D2E/DX2 analytically ! ! D77 D(8,15,16,22) 74.2866 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) 3.3955 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,22) -175.9834 calculate D2E/DX2 analytically ! ! D80 D(20,15,16,17) 160.189 calculate D2E/DX2 analytically ! ! D81 D(20,15,16,22) -19.19 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -3.4368 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 177.0311 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,12) 175.953 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,21) -3.5791 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425646 -0.009282 -0.526938 2 1 0 3.482322 -0.013250 -0.182407 3 1 0 2.468719 -0.009619 -1.624809 4 6 0 1.660683 -1.164041 0.103406 5 1 0 1.819480 -2.190842 -0.180986 6 6 0 1.165245 -0.709745 1.341900 7 1 0 0.762955 -1.332961 2.122939 8 6 0 1.669498 1.151466 0.103040 9 1 0 1.836102 2.176938 -0.181681 10 6 0 1.170615 0.701348 1.341676 11 1 0 0.773082 1.327856 2.122516 12 6 0 -2.000069 -0.659087 0.561250 13 6 0 -1.056371 -1.460919 -0.285384 14 6 0 -0.051793 -0.698072 -1.074526 15 6 0 -0.046482 0.698163 -1.074748 16 6 0 -1.045225 1.468882 -0.285848 17 6 0 -1.994995 0.674521 0.561038 18 1 0 -2.689791 -1.253523 1.165327 19 1 0 0.379806 -1.248983 -1.915028 20 1 0 0.389297 1.245509 -1.915422 21 1 0 -2.680174 1.274380 1.164926 22 8 0 -1.109823 2.681033 -0.322907 23 8 0 -1.130190 -2.672555 -0.322059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111432 0.000000 3 H 1.098715 1.762932 0.000000 4 C 1.521831 2.173563 2.229873 0.000000 5 H 2.290485 2.739881 2.695156 1.077226 0.000000 6 C 2.360469 2.859626 3.315204 1.409152 2.222803 7 H 3.396839 3.801474 4.325098 2.216520 2.675869 8 C 1.521831 2.173563 2.229873 2.315524 3.357706 9 H 2.290485 2.739884 2.695154 3.357705 4.367811 10 C 2.360469 2.859626 3.315204 2.291976 3.332309 11 H 3.396839 3.801475 4.325097 3.327791 4.333856 12 C 4.603624 5.570165 5.017043 3.723668 4.181644 13 C 3.780218 4.765091 4.040618 2.760739 2.968874 14 C 2.629066 3.708750 2.670160 2.130076 2.555081 15 C 2.629067 3.708752 2.670161 2.787519 3.553446 16 C 3.780217 4.765092 4.040617 3.795489 4.648775 17 C 4.603624 5.570166 5.017043 4.117490 4.828160 18 H 5.529882 6.438140 5.995196 4.479097 4.798401 19 H 2.765703 3.762262 2.446182 2.392057 2.442675 20 H 2.765701 3.762262 2.446180 3.390873 4.106360 21 H 5.529882 6.438140 5.995196 5.090753 5.836620 22 O 4.447354 5.326039 4.662673 4.758365 5.686486 23 O 4.447355 5.326037 4.662674 3.200877 2.992074 6 7 8 9 10 6 C 0.000000 7 H 1.077153 0.000000 8 C 2.291975 3.327791 0.000000 9 H 3.332309 4.333856 1.077226 0.000000 10 C 1.411103 2.216974 1.409152 2.222803 0.000000 11 H 2.216974 2.660837 2.216520 2.675869 1.077153 12 C 3.260551 3.244577 4.117497 4.828167 3.537384 13 C 2.854451 3.020983 3.795496 4.648781 3.504596 14 C 2.705629 3.360160 2.787524 3.553449 3.048062 15 C 3.048060 3.873739 2.130084 2.555087 2.705631 16 C 3.504590 4.113647 2.760744 2.968879 2.854451 17 C 3.537379 3.751774 3.723674 4.181650 3.260553 18 H 3.897201 3.583963 5.090759 5.836626 4.330746 19 H 3.393415 4.056973 3.390879 4.106364 3.877536 20 H 3.877532 4.805880 2.392059 2.442676 3.393414 21 H 4.330741 4.423930 4.479102 4.798407 3.897202 22 O 4.409635 5.059803 3.200879 2.992078 3.448244 23 O 3.448247 3.369945 4.758372 5.686491 4.409642 11 12 13 14 15 11 H 0.000000 12 C 3.751781 0.000000 13 C 4.113654 1.500096 0.000000 14 C 3.873742 2.544221 1.487905 0.000000 15 C 3.360164 2.887060 2.510898 1.396244 0.000000 16 C 3.020985 2.481442 2.929822 2.510898 1.487904 17 C 3.244582 1.333618 2.481441 2.887060 2.544221 18 H 4.423938 1.092694 2.194455 3.504925 3.976694 19 H 4.805885 3.484786 2.182490 1.093721 2.163139 20 H 4.056972 3.933251 3.474440 2.163139 1.093721 21 H 3.583967 2.136647 3.495997 3.976694 3.504925 22 O 3.369942 3.568007 4.142467 3.619766 2.372284 23 O 5.059811 2.364525 1.214437 2.372284 3.619766 16 17 18 19 20 16 C 0.000000 17 C 1.500096 0.000000 18 H 3.495997 2.136647 0.000000 19 H 3.474440 3.933250 4.348682 0.000000 20 H 2.182490 3.484786 5.021649 2.494510 0.000000 21 H 2.194456 1.092694 2.527921 5.021649 4.348682 22 O 1.214437 2.364525 4.493537 4.494315 2.616142 23 O 4.142467 3.568007 2.580373 2.616141 4.494316 21 22 23 21 H 0.000000 22 O 2.580373 0.000000 23 O 4.493537 5.353627 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425701 -0.000031 -0.526711 2 1 0 3.482344 -0.000046 -0.182058 3 1 0 2.468901 -0.000031 -1.624577 4 6 0 1.665049 -1.157781 0.103362 5 1 0 1.827772 -2.183928 -0.181173 6 6 0 1.167749 -0.705563 1.341870 7 1 0 0.767736 -1.330424 2.122764 8 6 0 1.665084 1.157742 0.103362 9 1 0 1.827831 2.183884 -0.181178 10 6 0 1.167769 0.705540 1.341869 11 1 0 0.767773 1.330414 2.122762 12 6 0 -1.997644 -0.666785 0.560862 13 6 0 -1.050815 -1.464899 -0.285788 14 6 0 -0.049045 -0.698123 -1.074694 15 6 0 -0.049030 0.698121 -1.074696 16 6 0 -1.050779 1.464923 -0.285790 17 6 0 -1.997627 0.666833 0.560861 18 1 0 -2.685177 -1.263927 1.164766 19 1 0 0.384736 -1.247261 -1.915233 20 1 0 0.384768 1.247248 -1.915234 21 1 0 -2.685145 1.263994 1.164764 22 8 0 -1.119968 2.676827 -0.322666 23 8 0 -1.120034 -2.676801 -0.322663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623511 1.0473316 0.6826597 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.583909876408 -0.000057903889 -0.995340238817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 6.580676961270 -0.000087366607 -0.344039955464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.665546044596 -0.000059291598 -3.070005336529 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 3.146487521090 -2.187889677251 0.195326519247 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.453988261829 -4.127025584627 -0.342367601953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.206726336330 -1.333320071172 2.535766824844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 1.450810903081 -2.514136299431 4.011443286059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 3.146552076416 2.187816153450 0.195325284612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.454100397076 4.126941947485 -0.342377408763 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 2.206763976231 1.333277444982 2.535764729580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 1.450881077220 2.514117332649 4.011439000547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.774999525647 -1.260040648513 1.059875383330 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -1.985752885559 -2.768257978105 -0.540061849193 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.092682284955 -1.319261375833 -2.030877601678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -0.092652487122 1.319258145559 -2.030881643957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -1.985683812182 2.768303320847 -0.540065749014 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 -3.774968256142 1.260132283459 1.059873636112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -5.074248209561 -2.388476602756 2.201088296388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 0.727046435909 -2.356982522100 -3.619265972583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 0.727106922040 2.356957947337 -3.619267488831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -5.074188962366 2.388601992382 2.201085053606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -2.116431982575 5.058469025090 -0.609749857018 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -2.116558397462 -5.058420239331 -0.609745598341 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9074906869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.2\reactants_TS_endo_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.476604355796E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.78D-01 Max=3.74D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.02D-02 Max=5.50D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.14D-02 Max=1.33D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.44D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.37D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.28D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.85D-05 Max=1.88D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=2.56D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=3.49D-07 Max=3.05D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=4.24D-08 Max=2.72D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.82D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 104.23 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17524 -1.17480 -1.14878 -1.07138 -0.98078 Alpha occ. eigenvalues -- -0.93128 -0.92663 -0.88384 -0.80696 -0.77880 Alpha occ. eigenvalues -- -0.74099 -0.70236 -0.66247 -0.63000 -0.62250 Alpha occ. eigenvalues -- -0.61342 -0.59556 -0.56821 -0.54476 -0.53735 Alpha occ. eigenvalues -- -0.52663 -0.50838 -0.50697 -0.50411 -0.50168 Alpha occ. eigenvalues -- -0.49380 -0.48154 -0.44397 -0.41722 -0.39238 Alpha occ. eigenvalues -- -0.37599 -0.36442 -0.35154 Alpha virt. eigenvalues -- -0.05456 -0.01376 -0.00794 0.02807 0.04412 Alpha virt. eigenvalues -- 0.07514 0.09375 0.11003 0.11275 0.12007 Alpha virt. eigenvalues -- 0.12825 0.13813 0.14278 0.15021 0.16344 Alpha virt. eigenvalues -- 0.16504 0.17222 0.18029 0.18119 0.19352 Alpha virt. eigenvalues -- 0.19499 0.19952 0.20031 0.20277 0.20511 Alpha virt. eigenvalues -- 0.20639 0.20913 0.21212 0.21236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17524 -1.17480 -1.14878 -1.07138 -0.98078 1 1 C 1S 0.00004 0.12372 0.33787 -0.14835 0.04180 2 1PX -0.00001 -0.04193 -0.09531 0.01593 -0.01942 3 1PY -0.00707 0.00000 0.00000 0.00000 0.00000 4 1PZ 0.00001 0.03163 0.08811 -0.04865 -0.06625 5 2 H 1S 0.00001 0.04232 0.12224 -0.06540 0.00052 6 3 H 1S 0.00002 0.04378 0.11468 -0.04092 0.06117 7 4 C 1S 0.02175 0.13875 0.33460 -0.12697 -0.02779 8 1PX -0.01241 -0.01874 -0.00614 -0.03157 -0.01316 9 1PY -0.00560 0.04746 0.13535 -0.04945 -0.02014 10 1PZ -0.00201 0.01251 0.04247 -0.03587 -0.10748 11 5 H 1S 0.01437 0.04492 0.09278 -0.03463 0.01196 12 6 C 1S 0.01182 0.13055 0.32496 -0.13436 -0.21043 13 1PX -0.00347 0.00769 0.04359 -0.04085 -0.01333 14 1PY -0.00894 0.02897 0.08481 -0.03500 -0.05892 15 1PZ -0.00660 -0.05181 -0.11775 0.03409 -0.01215 16 7 H 1S 0.00768 0.03754 0.08362 -0.03260 -0.08351 17 8 C 1S -0.02166 0.13877 0.33460 -0.12697 -0.02780 18 1PX 0.01239 -0.01875 -0.00614 -0.03157 -0.01316 19 1PY -0.00564 -0.04746 -0.13535 0.04945 0.02014 20 1PZ 0.00202 0.01251 0.04247 -0.03587 -0.10748 21 9 H 1S -0.01434 0.04493 0.09278 -0.03463 0.01196 22 10 C 1S -0.01173 0.13055 0.32496 -0.13437 -0.21043 23 1PX 0.00347 0.00768 0.04359 -0.04084 -0.01333 24 1PY -0.00896 -0.02896 -0.08481 0.03500 0.05892 25 1PZ 0.00656 -0.05181 -0.11775 0.03409 -0.01215 26 11 H 1S -0.00765 0.03755 0.08362 -0.03260 -0.08352 27 12 C 1S 0.07232 0.12924 0.03435 0.42226 -0.34585 28 1PX 0.02852 0.04981 0.01267 0.05738 0.03864 29 1PY -0.07196 -0.02005 0.03802 0.13076 -0.10227 30 1PZ -0.02667 -0.04294 -0.00151 -0.05256 -0.03867 31 13 C 1S 0.33271 0.34929 -0.05849 0.20322 0.04114 32 1PX -0.01155 0.00177 0.04259 -0.02395 0.14283 33 1PY -0.22822 -0.16036 0.16018 0.23566 0.02853 34 1PZ -0.00659 -0.00668 -0.00260 0.02395 -0.13179 35 14 C 1S 0.07389 0.16635 0.16326 0.24719 0.42383 36 1PX -0.03250 -0.03340 0.04690 -0.09350 0.00417 37 1PY -0.07000 -0.01366 0.06741 0.07299 0.10416 38 1PZ 0.02388 0.04800 0.03037 0.04116 -0.04089 39 15 C 1S -0.07377 0.16640 0.16326 0.24719 0.42383 40 1PX 0.03247 -0.03342 0.04689 -0.09351 0.00417 41 1PY -0.06999 0.01371 -0.06741 -0.07299 -0.10416 42 1PZ -0.02385 0.04802 0.03037 0.04116 -0.04089 43 16 C 1S -0.33246 0.34952 -0.05850 0.20322 0.04114 44 1PX 0.01155 0.00177 0.04258 -0.02396 0.14283 45 1PY -0.22811 0.16052 -0.16018 -0.23565 -0.02853 46 1PZ 0.00659 -0.00669 -0.00260 0.02395 -0.13179 47 17 C 1S -0.07223 0.12929 0.03435 0.42226 -0.34585 48 1PX -0.02848 0.04983 0.01267 0.05738 0.03864 49 1PY -0.07195 0.02010 -0.03802 -0.13077 0.10227 50 1PZ 0.02664 -0.04296 -0.00151 -0.05256 -0.03867 51 18 H 1S 0.03614 0.04296 0.00104 0.12590 -0.15015 52 19 H 1S 0.03620 0.06221 0.06018 0.06131 0.18513 53 20 H 1S -0.03615 0.06223 0.06018 0.06131 0.18513 54 21 H 1S -0.03611 0.04298 0.00104 0.12590 -0.15015 55 22 O 1S -0.49950 0.43117 -0.25300 -0.20837 -0.02803 56 1PX -0.01441 0.01604 0.00408 -0.01033 0.04338 57 1PY 0.24385 -0.22519 0.09221 -0.00541 -0.00714 58 1PZ -0.00762 0.00661 -0.00416 0.00427 -0.04160 59 23 O 1S 0.49980 0.43082 -0.25300 -0.20837 -0.02803 60 1PX 0.01442 0.01603 0.00407 -0.01033 0.04338 61 1PY 0.24401 0.22502 -0.09221 0.00541 0.00714 62 1PZ 0.00763 0.00660 -0.00416 0.00427 -0.04160 6 7 8 9 10 O O O O O Eigenvalues -- -0.93128 -0.92663 -0.88384 -0.80696 -0.77880 1 1 C 1S 0.00000 0.51932 0.00000 0.00000 0.10509 2 1PX 0.00000 0.04076 0.00000 0.00000 0.07365 3 1PY -0.18433 0.00000 0.12042 0.01975 0.00000 4 1PZ 0.00000 -0.04716 0.00000 0.00000 0.03596 5 2 H 1S 0.00000 0.24444 0.00000 0.00000 0.09321 6 3 H 1S 0.00000 0.25898 0.00000 0.00000 0.01744 7 4 C 1S 0.39538 0.10463 -0.24357 -0.07237 0.01476 8 1PX -0.03910 0.15134 -0.01182 -0.02137 0.04919 9 1PY -0.05800 0.04875 0.03555 0.00167 0.00543 10 1PZ 0.05497 -0.18059 -0.06046 -0.08897 0.01401 11 5 H 1S 0.20327 0.06016 -0.12307 -0.01831 0.00442 12 6 C 1S 0.24422 -0.35807 -0.16312 -0.12563 -0.03127 13 1PX 0.02530 0.05939 -0.03297 -0.01377 0.01753 14 1PY -0.16263 -0.09655 0.10785 0.08151 -0.01672 15 1PZ -0.09320 -0.06650 0.05080 0.00582 -0.01620 16 7 H 1S 0.12163 -0.17194 -0.08060 -0.08141 -0.01903 17 8 C 1S -0.39538 0.10462 0.24357 0.07238 0.01476 18 1PX 0.03910 0.15134 0.01182 0.02137 0.04919 19 1PY -0.05800 -0.04875 0.03555 0.00167 -0.00543 20 1PZ -0.05496 -0.18059 0.06046 0.08897 0.01401 21 9 H 1S -0.20327 0.06015 0.12307 0.01831 0.00442 22 10 C 1S -0.24422 -0.35807 0.16312 0.12563 -0.03127 23 1PX -0.02530 0.05939 0.03297 0.01377 0.01753 24 1PY -0.16263 0.09654 0.10785 0.08151 0.01672 25 1PZ 0.09320 -0.06650 -0.05080 -0.00582 -0.01620 26 11 H 1S -0.12163 -0.17194 0.08060 0.08141 -0.01903 27 12 C 1S 0.07600 0.13574 0.23781 -0.27783 -0.15036 28 1PX 0.03515 -0.04152 0.05731 0.00744 0.19623 29 1PY -0.05243 0.04787 -0.17194 0.20674 -0.17139 30 1PZ -0.02511 0.02389 -0.05346 -0.00819 -0.17348 31 13 C 1S 0.16933 -0.04476 0.30726 0.01701 0.29821 32 1PX 0.06762 -0.06158 -0.03873 0.24407 -0.00850 33 1PY 0.12791 -0.02925 0.18488 0.00064 0.09959 34 1PZ -0.01726 0.03664 0.02797 -0.22331 0.02053 35 14 C 1S 0.19227 -0.10278 0.14406 0.29052 -0.18211 36 1PX -0.00794 0.05520 -0.08864 -0.02084 -0.17891 37 1PY -0.13019 -0.01992 -0.09441 -0.20249 -0.15899 38 1PZ 0.04405 -0.02701 0.03598 -0.02374 0.17858 39 15 C 1S -0.19228 -0.10278 -0.14406 -0.29051 -0.18211 40 1PX 0.00794 0.05520 0.08863 0.02084 -0.17890 41 1PY -0.13019 0.01991 -0.09441 -0.20249 0.15899 42 1PZ -0.04405 -0.02702 -0.03598 0.02374 0.17858 43 16 C 1S -0.16933 -0.04476 -0.30726 -0.01701 0.29821 44 1PX -0.06761 -0.06158 0.03873 -0.24407 -0.00851 45 1PY 0.12791 0.02925 0.18487 0.00065 -0.09959 46 1PZ 0.01726 0.03664 -0.02797 0.22331 0.02054 47 17 C 1S -0.07600 0.13574 -0.23781 0.27783 -0.15036 48 1PX -0.03515 -0.04152 -0.05731 -0.00743 0.19624 49 1PY -0.05243 -0.04787 -0.17194 0.20674 0.17138 50 1PZ 0.02512 0.02389 0.05346 0.00819 -0.17348 51 18 H 1S 0.02930 0.06747 0.11872 -0.19249 -0.14038 52 19 H 1S 0.10441 -0.01171 0.05230 0.19331 -0.15892 53 20 H 1S -0.10441 -0.01171 -0.05230 -0.19331 -0.15893 54 21 H 1S -0.02929 0.06747 -0.11872 0.19249 -0.14037 55 22 O 1S 0.19169 0.03423 0.27119 0.00587 -0.24671 56 1PX -0.02876 -0.02102 0.01768 -0.11779 0.00385 57 1PY 0.04065 0.01148 0.10962 0.00392 -0.18231 58 1PZ 0.00595 0.01066 -0.01280 0.10979 0.01444 59 23 O 1S -0.19169 0.03423 -0.27119 -0.00586 -0.24671 60 1PX 0.02876 -0.02102 -0.01767 0.11780 0.00385 61 1PY 0.04065 -0.01148 0.10962 0.00391 0.18231 62 1PZ -0.00594 0.01066 0.01280 -0.10979 0.01444 11 12 13 14 15 O O O O O Eigenvalues -- -0.74099 -0.70236 -0.66247 -0.63000 -0.62250 1 1 C 1S -0.30792 0.00000 -0.04354 -0.03908 -0.00178 2 1PX -0.19358 0.00000 -0.16695 -0.14398 -0.01623 3 1PY 0.00000 0.31330 0.00000 0.00000 0.00000 4 1PZ 0.13952 0.00000 0.23879 -0.06154 0.09314 5 2 H 1S -0.22375 0.00000 -0.08257 -0.12018 0.00414 6 3 H 1S -0.23058 0.00000 -0.18527 0.02733 -0.06048 7 4 C 1S 0.32478 -0.22751 -0.05733 0.00145 -0.04563 8 1PX -0.07677 -0.15138 -0.01538 -0.03905 0.00584 9 1PY -0.18350 0.07936 0.31912 0.03882 0.11327 10 1PZ 0.04199 0.24836 0.08125 -0.04269 0.03212 11 5 H 1S 0.24698 -0.21312 -0.24322 -0.02022 -0.09538 12 6 C 1S -0.14797 0.31550 -0.08694 0.00275 -0.00446 13 1PX 0.07906 -0.06356 0.12571 -0.01935 0.06595 14 1PY -0.20697 -0.20052 0.19123 0.03256 0.11266 15 1PZ -0.24884 0.10427 -0.25527 -0.00899 -0.06548 16 7 H 1S -0.12301 0.28284 -0.26175 -0.00909 -0.09372 17 8 C 1S 0.32478 0.22751 -0.05733 0.00145 -0.04563 18 1PX -0.07677 0.15138 -0.01539 -0.03905 0.00584 19 1PY 0.18351 0.07935 -0.31912 -0.03881 -0.11327 20 1PZ 0.04199 -0.24836 0.08125 -0.04269 0.03212 21 9 H 1S 0.24698 0.21312 -0.24322 -0.02022 -0.09538 22 10 C 1S -0.14797 -0.31550 -0.08694 0.00275 -0.00446 23 1PX 0.07907 0.06355 0.12571 -0.01935 0.06595 24 1PY 0.20697 -0.20052 -0.19124 -0.03256 -0.11266 25 1PZ -0.24884 -0.10426 -0.25527 -0.00899 -0.06548 26 11 H 1S -0.12301 -0.28284 -0.26175 -0.00909 -0.09372 27 12 C 1S 0.01374 -0.07031 -0.01257 -0.00245 0.01905 28 1PX -0.01293 0.02560 0.04335 -0.04713 -0.24042 29 1PY 0.00992 0.05114 -0.00004 -0.37761 0.04158 30 1PZ 0.01889 -0.01593 -0.06115 0.03873 0.17212 31 13 C 1S -0.00154 0.04427 -0.01994 0.04130 0.04769 32 1PX 0.03574 0.05941 -0.05883 -0.20874 0.15060 33 1PY -0.00996 0.00581 0.04292 -0.10483 -0.12601 34 1PZ 0.01706 -0.03419 0.02223 0.18296 -0.20844 35 14 C 1S -0.03888 0.01191 0.01171 0.01926 -0.00656 36 1PX 0.04859 -0.05842 -0.03185 0.19807 -0.03397 37 1PY -0.07024 -0.00966 0.16211 0.08823 -0.30080 38 1PZ 0.06048 0.02774 0.06827 -0.15951 -0.07557 39 15 C 1S -0.03888 -0.01191 0.01171 0.01926 -0.00655 40 1PX 0.04859 0.05842 -0.03185 0.19806 -0.03396 41 1PY 0.07023 -0.00966 -0.16211 -0.08824 0.30080 42 1PZ 0.06048 -0.02774 0.06827 -0.15951 -0.07557 43 16 C 1S -0.00154 -0.04427 -0.01994 0.04130 0.04769 44 1PX 0.03574 -0.05941 -0.05884 -0.20874 0.15060 45 1PY 0.00996 0.00581 -0.04292 0.10484 0.12601 46 1PZ 0.01705 0.03419 0.02223 0.18296 -0.20844 47 17 C 1S 0.01374 0.07031 -0.01257 -0.00245 0.01905 48 1PX -0.01293 -0.02560 0.04335 -0.04712 -0.24043 49 1PY -0.00992 0.05114 0.00003 0.37761 -0.04157 50 1PZ 0.01889 0.01593 -0.06115 0.03873 0.17212 51 18 H 1S 0.01341 -0.06467 -0.04381 0.16553 0.14970 52 19 H 1S -0.01235 -0.02823 -0.09719 0.10998 0.11777 53 20 H 1S -0.01235 0.02823 -0.09719 0.10998 0.11777 54 21 H 1S 0.01341 0.06467 -0.04381 0.16554 0.14970 55 22 O 1S -0.02047 0.02798 0.08412 -0.18095 -0.19452 56 1PX 0.02895 -0.03669 -0.06252 -0.16045 0.13326 57 1PY -0.00513 0.03468 0.06861 -0.19817 -0.21826 58 1PZ 0.01011 0.01717 0.01358 0.16238 -0.16668 59 23 O 1S -0.02047 -0.02798 0.08412 -0.18095 -0.19452 60 1PX 0.02895 0.03669 -0.06252 -0.16044 0.13326 61 1PY 0.00513 0.03468 -0.06861 0.19818 0.21826 62 1PZ 0.01011 -0.01717 0.01358 0.16238 -0.16668 16 17 18 19 20 O O O O O Eigenvalues -- -0.61342 -0.59556 -0.56821 -0.54476 -0.53735 1 1 C 1S 0.00000 -0.03327 0.02480 0.00000 -0.02443 2 1PX 0.00000 0.25525 0.28879 0.00000 0.24768 3 1PY -0.06524 0.00000 0.00000 0.06118 0.00000 4 1PZ 0.00000 0.25807 0.17814 0.00000 0.24429 5 2 H 1S 0.00000 0.20297 0.24358 0.00000 0.21282 6 3 H 1S 0.00000 -0.17715 -0.11285 0.00000 -0.16766 7 4 C 1S 0.05574 0.03206 -0.02186 -0.01235 -0.04305 8 1PX 0.06135 0.16273 0.03878 -0.06242 0.05114 9 1PY -0.01404 -0.09151 -0.03479 -0.03597 0.00637 10 1PZ 0.00662 0.15960 0.11390 -0.02878 0.10621 11 5 H 1S 0.03805 0.06095 -0.00978 0.02150 -0.03876 12 6 C 1S -0.03733 0.02029 -0.01548 -0.03425 -0.00728 13 1PX 0.03216 0.18513 0.03876 -0.03400 0.08835 14 1PY 0.02417 -0.07786 -0.12478 0.01805 -0.02195 15 1PZ -0.03588 0.03391 -0.00368 -0.01650 -0.01618 16 7 H 1S -0.05387 0.00836 0.03287 -0.02115 -0.02379 17 8 C 1S -0.05574 0.03206 -0.02186 0.01235 -0.04305 18 1PX -0.06135 0.16273 0.03878 0.06242 0.05114 19 1PY -0.01403 0.09150 0.03479 -0.03597 -0.00638 20 1PZ -0.00662 0.15960 0.11390 0.02878 0.10621 21 9 H 1S -0.03805 0.06095 -0.00978 -0.02150 -0.03877 22 10 C 1S 0.03733 0.02028 -0.01548 0.03425 -0.00728 23 1PX -0.03216 0.18513 0.03877 0.03400 0.08835 24 1PY 0.02418 0.07786 0.12478 0.01805 0.02194 25 1PZ 0.03588 0.03391 -0.00368 0.01650 -0.01618 26 11 H 1S 0.05387 0.00836 0.03287 0.02115 -0.02379 27 12 C 1S -0.19184 0.00121 -0.02792 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20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823322 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823322 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.818834 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.475976 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.475976 Mulliken charges: 1 1 C -0.317796 2 H 0.175514 3 H 0.163027 4 C -0.040297 5 H 0.151091 6 C -0.181669 7 H 0.162579 8 C -0.040295 9 H 0.151091 10 C -0.181671 11 H 0.162580 12 C -0.235154 13 C 0.524126 14 C -0.272915 15 C -0.272919 16 C 0.524126 17 C -0.235154 18 H 0.181166 19 H 0.176678 20 H 0.176678 21 H 0.181166 22 O -0.475976 23 O -0.475976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020745 4 C 0.110794 6 C -0.019090 8 C 0.110796 10 C -0.019091 12 C -0.053989 13 C 0.524126 14 C -0.096237 15 C -0.096241 16 C 0.524126 17 C -0.053988 22 O -0.475976 23 O -0.475976 APT charges: 1 1 C -0.418563 2 H 0.202037 3 H 0.169694 4 C -0.075415 5 H 0.147565 6 C -0.235983 7 H 0.188327 8 C -0.075407 9 H 0.147564 10 C -0.235986 11 H 0.188327 12 C -0.402511 13 C 1.171107 14 C -0.354078 15 C -0.354090 16 C 1.171110 17 C -0.402509 18 H 0.195563 19 H 0.153965 20 H 0.153966 21 H 0.195563 22 O -0.765143 23 O -0.765142 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046832 4 C 0.072151 6 C -0.047655 8 C 0.072158 10 C -0.047659 12 C -0.206947 13 C 1.171107 14 C -0.200112 15 C -0.200125 16 C 1.171110 17 C -0.206946 22 O -0.765143 23 O -0.765142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7239 Y= 0.0000 Z= 0.4026 Tot= 2.7535 N-N= 4.379074906869D+02 E-N=-7.903151211038D+02 KE=-4.147512110308D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175236 -0.973855 2 O -1.174799 -1.023896 3 O -1.148781 -1.112609 4 O -1.071379 -1.041004 5 O -0.980778 -0.995827 6 O -0.931285 -0.927493 7 O -0.926627 -0.949252 8 O -0.883842 -0.849415 9 O -0.806958 -0.796217 10 O -0.778798 -0.734606 11 O -0.740987 -0.757042 12 O -0.702357 -0.721922 13 O -0.662471 -0.663426 14 O -0.629995 -0.554008 15 O -0.622496 -0.553212 16 O -0.613424 -0.581659 17 O -0.595555 -0.555753 18 O -0.568211 -0.551691 19 O -0.544755 -0.418118 20 O -0.537349 -0.493062 21 O -0.526632 -0.452184 22 O -0.508377 -0.485816 23 O -0.506967 -0.434998 24 O -0.504107 -0.486312 25 O -0.501681 -0.469757 26 O -0.493799 -0.481436 27 O -0.481537 -0.469981 28 O -0.443970 -0.448834 29 O -0.417217 -0.400470 30 O -0.392381 -0.265130 31 O -0.375993 -0.306783 32 O -0.364422 -0.396249 33 O -0.351542 -0.385544 34 V -0.054561 -0.289072 35 V -0.013757 -0.307481 36 V -0.007944 -0.302539 37 V 0.028068 -0.228459 38 V 0.044121 -0.264609 39 V 0.075142 -0.240082 40 V 0.093749 -0.247765 41 V 0.110027 -0.239518 42 V 0.112753 -0.226251 43 V 0.120068 -0.207520 44 V 0.128247 -0.225314 45 V 0.138131 -0.180825 46 V 0.142779 -0.131979 47 V 0.150208 -0.193180 48 V 0.163443 -0.069997 49 V 0.165044 -0.242341 50 V 0.172221 -0.196715 51 V 0.180286 -0.262853 52 V 0.181193 -0.270270 53 V 0.193523 -0.268377 54 V 0.194986 -0.131356 55 V 0.199523 -0.261423 56 V 0.200306 -0.270705 57 V 0.202768 -0.264731 58 V 0.205108 -0.262939 59 V 0.206390 -0.271068 60 V 0.209129 -0.259300 61 V 0.212117 -0.228265 62 V 0.212364 -0.260884 Total kinetic energy from orbitals=-4.147512110308D+01 Exact polarizability: 92.679 0.001 143.352 0.448 0.000 76.653 Approx polarizability: 60.151 0.001 128.456 -0.775 0.000 67.826 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 --- -814.7568 -2.2104 -1.4737 -0.5129 -0.0222 0.9466 Low frequencies --- 1.6383 62.1343 78.2475 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 55.5526254 30.8238341 65.6400935 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 -- -814.7568 62.1343 78.2474 Red. masses -- 8.9676 6.2677 4.7576 Frc consts -- 3.5074 0.0143 0.0172 IR Inten -- 63.0554 12.7509 0.0261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.01 0.00 0.07 0.00 -0.10 0.00 2 1 0.04 0.00 -0.11 0.00 0.00 0.09 0.00 -0.19 0.00 3 1 -0.15 0.00 0.02 0.04 0.00 0.07 0.00 -0.22 0.00 4 6 0.30 -0.05 0.28 -0.01 0.00 0.05 -0.13 0.04 0.12 5 1 0.01 0.00 -0.02 0.00 0.00 0.05 -0.19 -0.01 0.27 6 6 0.03 -0.12 -0.08 -0.03 0.00 0.04 -0.08 0.23 0.08 7 1 -0.14 0.03 -0.05 -0.05 0.00 0.03 -0.14 0.37 0.15 8 6 0.30 0.05 0.28 -0.01 0.00 0.05 0.13 0.04 -0.12 9 1 0.01 0.00 -0.02 0.00 0.00 0.05 0.19 -0.01 -0.27 10 6 0.03 0.12 -0.08 -0.03 0.00 0.04 0.08 0.23 -0.08 11 1 -0.14 -0.03 -0.05 -0.05 0.00 0.03 0.14 0.37 -0.15 12 6 -0.01 0.00 0.01 0.22 0.00 0.22 -0.01 -0.08 -0.02 13 6 -0.02 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.05 -0.06 14 6 -0.31 0.14 -0.24 0.03 0.00 -0.01 0.03 -0.03 0.02 15 6 -0.31 -0.14 -0.24 0.03 0.00 -0.01 -0.03 -0.03 -0.02 16 6 -0.02 0.00 0.01 0.00 -0.01 -0.04 0.02 -0.05 0.06 17 6 -0.01 0.00 0.01 0.22 0.00 0.22 0.01 -0.08 0.02 18 1 0.00 0.00 0.02 0.37 0.00 0.38 -0.01 -0.10 -0.05 19 1 0.24 -0.07 0.18 0.05 0.00 0.00 0.06 -0.02 0.02 20 1 0.24 0.07 0.18 0.05 0.00 0.00 -0.06 -0.02 -0.02 21 1 0.00 0.00 0.02 0.37 0.00 0.38 0.01 -0.10 0.05 22 8 0.01 -0.01 0.00 -0.18 -0.03 -0.25 0.06 -0.05 0.17 23 8 0.01 0.01 0.00 -0.18 0.03 -0.25 -0.06 -0.05 -0.17 4 5 6 A A A Frequencies -- 124.9297 134.7212 135.5755 Red. masses -- 5.8035 5.5945 6.1517 Frc consts -- 0.0534 0.0598 0.0666 IR Inten -- 10.8440 0.1864 0.5972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.22 0.00 0.09 0.00 -0.06 2 1 0.00 0.20 0.00 0.00 0.39 0.00 0.12 0.00 -0.16 3 1 0.00 -0.37 0.00 0.00 0.22 0.00 -0.02 0.00 -0.06 4 6 0.26 -0.13 0.25 0.18 0.10 0.00 0.14 0.00 0.02 5 1 0.16 -0.13 0.25 0.32 0.13 -0.02 0.12 0.00 0.00 6 6 0.11 -0.02 0.12 0.11 0.02 0.00 0.26 0.00 0.06 7 1 0.18 0.05 0.21 0.20 -0.04 0.00 0.33 0.00 0.09 8 6 -0.26 -0.13 -0.25 -0.18 0.10 0.00 0.14 0.00 0.02 9 1 -0.16 -0.13 -0.25 -0.32 0.13 0.02 0.12 0.00 0.00 10 6 -0.11 -0.02 -0.12 -0.11 0.02 0.00 0.26 0.00 0.06 11 1 -0.18 0.05 -0.21 -0.20 -0.04 0.00 0.33 0.00 0.09 12 6 0.00 0.02 -0.03 -0.01 0.01 0.03 -0.18 0.00 -0.08 13 6 0.02 0.05 -0.07 -0.07 -0.06 0.02 -0.09 0.01 0.01 14 6 -0.09 0.08 -0.09 0.01 -0.13 0.05 0.04 0.00 0.16 15 6 0.09 0.08 0.09 -0.01 -0.13 -0.05 0.04 0.00 0.16 16 6 -0.02 0.05 0.07 0.07 -0.06 -0.02 -0.09 -0.01 0.01 17 6 0.00 0.02 0.03 0.01 0.01 -0.03 -0.18 0.00 -0.08 18 1 0.01 -0.01 -0.06 -0.03 0.05 0.05 -0.25 0.00 -0.17 19 1 0.05 0.09 0.00 0.04 -0.19 0.10 0.06 0.00 0.17 20 1 -0.05 0.09 0.00 -0.04 -0.19 -0.10 0.06 0.00 0.17 21 1 -0.01 -0.01 0.06 0.03 0.05 -0.05 -0.25 0.00 -0.17 22 8 -0.05 0.05 0.04 0.26 -0.04 0.07 -0.18 -0.02 -0.10 23 8 0.05 0.05 -0.04 -0.26 -0.04 -0.07 -0.18 0.02 -0.10 7 8 9 A A A Frequencies -- 256.2480 262.6232 388.7923 Red. masses -- 3.6216 3.7927 7.2818 Frc consts -- 0.1401 0.1541 0.6485 IR Inten -- 0.1319 3.4039 25.6675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.23 0.00 0.07 0.08 0.00 0.11 2 1 0.00 -0.05 0.00 0.18 0.00 0.24 0.00 0.00 0.38 3 1 0.00 -0.05 0.00 0.39 0.00 0.07 0.33 0.00 0.13 4 6 -0.01 -0.03 0.01 0.13 0.00 -0.06 -0.03 0.01 -0.01 5 1 -0.01 -0.04 0.01 0.19 0.01 -0.05 -0.07 0.01 -0.04 6 6 0.00 -0.03 0.01 -0.15 0.00 -0.18 0.09 0.00 0.05 7 1 0.01 -0.02 0.02 -0.36 0.00 -0.28 0.18 0.00 0.10 8 6 0.01 -0.03 -0.01 0.13 0.00 -0.06 -0.03 -0.01 -0.01 9 1 0.01 -0.04 -0.01 0.19 -0.01 -0.05 -0.07 -0.01 -0.04 10 6 0.00 -0.03 -0.01 -0.15 0.00 -0.18 0.09 0.00 0.05 11 1 -0.01 -0.02 -0.02 -0.36 0.00 -0.28 0.18 0.00 0.10 12 6 0.19 0.00 0.21 -0.04 0.00 0.03 0.12 0.01 -0.11 13 6 0.10 0.02 0.10 -0.01 0.02 0.05 0.03 0.00 -0.14 14 6 0.03 0.02 0.03 0.05 0.00 0.07 0.04 -0.02 -0.19 15 6 -0.03 0.02 -0.03 0.05 0.00 0.07 0.04 0.02 -0.19 16 6 -0.10 0.02 -0.10 -0.01 -0.02 0.05 0.03 0.00 -0.14 17 6 -0.19 0.00 -0.21 -0.04 0.00 0.03 0.12 -0.01 -0.11 18 1 0.41 0.00 0.46 -0.06 -0.01 0.00 0.19 0.00 -0.04 19 1 0.02 0.02 0.02 0.03 -0.01 0.07 0.07 0.00 -0.18 20 1 -0.02 0.02 -0.02 0.03 0.01 0.07 0.07 0.00 -0.18 21 1 -0.41 0.00 -0.46 -0.06 0.01 0.00 0.19 0.00 -0.04 22 8 0.03 0.03 0.08 -0.08 -0.03 0.04 -0.26 0.00 0.25 23 8 -0.03 0.03 -0.08 -0.08 0.03 0.04 -0.26 0.00 0.25 10 11 12 A A A Frequencies -- 420.4942 429.0980 438.7459 Red. masses -- 4.7012 4.4014 3.3484 Frc consts -- 0.4898 0.4775 0.3798 IR Inten -- 5.3230 5.1983 5.7589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.13 0.00 -0.04 0.00 0.14 0.00 0.15 2 1 0.01 0.00 -0.52 0.00 -0.09 0.00 0.01 0.00 0.58 3 1 -0.45 0.00 -0.16 0.00 -0.02 0.00 0.52 0.00 0.17 4 6 0.06 -0.01 0.05 -0.03 -0.04 -0.01 -0.04 0.00 -0.06 5 1 0.15 -0.01 0.11 0.06 -0.05 0.06 -0.12 0.01 -0.14 6 6 -0.08 0.00 -0.02 0.10 -0.05 0.06 0.07 0.00 -0.01 7 1 -0.17 0.00 -0.06 0.28 -0.05 0.14 0.12 0.00 0.02 8 6 0.06 0.01 0.05 0.03 -0.04 0.01 -0.04 0.00 -0.06 9 1 0.15 0.01 0.11 -0.06 -0.05 -0.06 -0.12 -0.01 -0.14 10 6 -0.08 0.00 -0.02 -0.10 -0.05 -0.06 0.07 0.00 -0.01 11 1 -0.17 0.00 -0.06 -0.28 -0.05 -0.14 0.12 0.00 0.02 12 6 0.12 -0.01 -0.10 -0.09 0.06 -0.05 0.01 -0.01 0.00 13 6 0.06 -0.19 0.01 0.02 0.04 0.11 -0.07 -0.13 0.00 14 6 0.01 -0.02 0.12 0.18 -0.04 0.21 -0.13 0.00 0.03 15 6 0.01 0.02 0.12 -0.18 -0.04 -0.21 -0.13 0.00 0.03 16 6 0.06 0.19 0.01 -0.02 0.04 -0.11 -0.07 0.13 0.00 17 6 0.12 0.01 -0.10 0.09 0.06 0.05 0.01 0.01 0.00 18 1 0.03 0.09 -0.10 -0.23 0.11 -0.16 0.03 0.06 0.09 19 1 0.05 0.08 0.07 0.20 -0.16 0.28 -0.12 0.07 -0.02 20 1 0.05 -0.08 0.07 -0.20 -0.16 -0.28 -0.12 -0.07 -0.02 21 1 0.03 -0.09 -0.10 0.23 0.11 0.16 0.03 -0.06 0.09 22 8 -0.08 0.19 0.03 -0.08 0.05 0.10 0.05 0.15 -0.04 23 8 -0.08 -0.19 0.03 0.08 0.05 -0.10 0.05 -0.15 -0.04 13 14 15 A A A Frequencies -- 471.0028 503.3885 560.7064 Red. masses -- 5.0037 2.2904 2.6665 Frc consts -- 0.6540 0.3420 0.4939 IR Inten -- 0.8695 0.6261 0.6407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.00 0.04 2 1 0.00 -0.10 0.00 0.00 -0.20 0.00 -0.06 0.00 0.17 3 1 0.00 0.01 0.00 0.00 0.08 0.00 0.10 0.00 0.05 4 6 -0.04 -0.02 -0.01 -0.10 0.02 -0.05 -0.04 -0.01 -0.02 5 1 0.00 -0.03 0.04 -0.19 0.02 -0.09 -0.09 -0.01 -0.07 6 6 0.06 -0.01 0.04 0.17 0.02 0.07 0.01 -0.01 -0.01 7 1 0.19 0.00 0.10 0.53 -0.01 0.23 0.05 0.01 0.02 8 6 0.04 -0.02 0.01 0.10 0.02 0.05 -0.04 0.01 -0.02 9 1 0.00 -0.03 -0.04 0.19 0.02 0.09 -0.09 0.01 -0.07 10 6 -0.06 -0.01 -0.04 -0.17 0.02 -0.07 0.01 0.01 -0.01 11 1 -0.19 0.00 -0.10 -0.53 -0.01 -0.23 0.05 -0.01 0.02 12 6 0.13 0.01 -0.14 -0.01 -0.03 0.03 0.02 0.00 -0.01 13 6 0.18 0.01 -0.13 -0.04 -0.01 -0.01 0.17 -0.01 0.18 14 6 0.21 -0.01 -0.06 -0.07 0.03 -0.04 -0.03 0.01 -0.05 15 6 -0.21 -0.01 0.06 0.07 0.03 0.04 -0.03 -0.01 -0.05 16 6 -0.18 0.01 0.13 0.04 -0.01 0.01 0.17 0.01 0.18 17 6 -0.13 0.01 0.14 0.01 -0.03 -0.03 0.02 0.00 -0.01 18 1 0.20 -0.20 -0.25 0.01 0.00 0.07 -0.37 0.01 -0.45 19 1 0.30 0.17 -0.12 -0.16 0.05 -0.10 -0.18 0.00 -0.12 20 1 -0.30 0.17 0.12 0.16 0.05 0.10 -0.18 0.00 -0.12 21 1 -0.20 -0.20 0.25 -0.01 0.00 -0.07 -0.37 -0.01 -0.45 22 8 0.13 0.03 -0.11 0.00 -0.01 -0.01 -0.05 -0.01 -0.05 23 8 -0.13 0.03 0.11 0.00 -0.01 0.01 -0.05 0.01 -0.05 16 17 18 A A A Frequencies -- 600.7227 713.4772 727.7765 Red. masses -- 6.5913 4.0606 4.0489 Frc consts -- 1.4014 1.2179 1.2635 IR Inten -- 0.0435 0.8664 0.9333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.25 0.00 -0.13 0.00 -0.04 0.00 2 1 0.00 -0.05 0.00 0.32 0.00 -0.44 0.00 -0.03 0.00 3 1 0.00 0.06 0.00 -0.01 0.00 -0.16 0.00 -0.01 0.00 4 6 -0.02 0.00 -0.02 0.02 0.25 0.01 0.02 -0.02 -0.03 5 1 0.04 0.00 0.04 0.00 0.21 0.10 -0.10 -0.03 -0.05 6 6 0.02 0.03 -0.01 -0.06 0.04 0.15 0.02 0.05 -0.05 7 1 0.06 0.03 0.01 -0.06 -0.15 -0.01 0.03 0.04 -0.05 8 6 0.02 0.00 0.02 0.02 -0.25 0.01 -0.02 -0.02 0.03 9 1 -0.04 0.00 -0.04 0.00 -0.21 0.10 0.10 -0.03 0.05 10 6 -0.02 0.03 0.01 -0.06 -0.04 0.15 -0.02 0.05 0.05 11 1 -0.06 0.03 -0.01 -0.06 0.15 -0.01 -0.03 0.04 0.05 12 6 0.12 0.29 -0.04 -0.01 0.00 0.02 0.00 0.07 -0.09 13 6 -0.06 -0.02 -0.09 0.00 -0.01 0.01 0.21 -0.06 0.22 14 6 0.01 -0.28 -0.16 -0.05 -0.02 -0.08 -0.09 0.02 -0.07 15 6 -0.01 -0.28 0.16 -0.05 0.02 -0.08 0.09 0.02 0.07 16 6 0.06 -0.02 0.09 0.00 0.01 0.01 -0.21 -0.06 -0.22 17 6 -0.12 0.29 0.04 -0.01 0.00 0.02 0.00 0.07 0.09 18 1 0.20 0.31 0.09 -0.08 0.00 -0.05 -0.27 0.08 -0.38 19 1 -0.03 -0.25 -0.18 -0.26 0.01 -0.20 -0.29 0.05 -0.19 20 1 0.03 -0.25 0.18 -0.26 -0.01 -0.20 0.29 0.05 0.19 21 1 -0.20 0.31 -0.09 -0.08 0.00 -0.05 0.27 0.08 0.38 22 8 -0.14 -0.03 0.08 0.00 0.01 -0.01 0.04 -0.04 0.06 23 8 0.14 -0.03 -0.08 0.00 -0.01 -0.01 -0.04 -0.04 -0.06 19 20 21 A A A Frequencies -- 746.8814 767.5352 828.3115 Red. masses -- 6.1599 5.9633 1.2634 Frc consts -- 2.0245 2.0698 0.5107 IR Inten -- 0.0178 8.5942 51.3758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 -0.10 0.00 -0.03 0.00 0.01 2 1 0.00 0.14 0.00 0.00 -0.03 0.00 -0.04 0.00 0.08 3 1 0.00 -0.11 0.00 0.00 0.02 0.00 0.03 0.00 0.02 4 6 -0.09 0.14 0.14 0.07 -0.08 -0.07 0.03 -0.03 0.00 5 1 -0.13 0.22 -0.19 -0.04 -0.13 0.03 0.45 -0.03 0.27 6 6 -0.10 -0.22 0.22 0.07 0.11 -0.14 -0.04 0.02 -0.01 7 1 -0.12 -0.11 0.27 0.06 0.04 -0.19 0.36 -0.02 0.16 8 6 0.09 0.14 -0.14 -0.07 -0.08 0.07 0.03 0.03 0.00 9 1 0.13 0.22 0.19 0.04 -0.13 -0.03 0.45 0.03 0.27 10 6 0.10 -0.22 -0.22 -0.07 0.11 0.14 -0.04 -0.02 -0.01 11 1 0.12 -0.11 -0.27 -0.06 0.04 0.19 0.36 0.02 0.16 12 6 0.06 0.12 -0.06 0.09 0.15 -0.05 -0.04 0.00 0.03 13 6 0.02 -0.10 0.01 -0.07 -0.13 -0.08 -0.01 -0.02 0.01 14 6 -0.05 0.10 0.07 -0.02 0.20 0.17 0.02 -0.02 -0.05 15 6 0.05 0.10 -0.07 0.02 0.20 -0.17 0.02 0.02 -0.05 16 6 -0.02 -0.10 -0.01 0.07 -0.13 0.08 -0.01 0.02 0.01 17 6 -0.06 0.12 0.06 -0.09 0.15 0.05 -0.04 0.00 0.03 18 1 0.04 0.16 -0.04 0.17 0.20 0.12 0.00 -0.02 0.05 19 1 0.01 0.13 0.08 0.18 0.25 0.22 -0.17 -0.01 -0.15 20 1 -0.01 0.13 -0.08 -0.18 0.25 -0.22 -0.17 0.01 -0.15 21 1 -0.04 0.16 0.04 -0.17 0.20 -0.12 0.00 0.02 0.05 22 8 0.01 -0.12 0.01 0.00 -0.17 -0.02 0.00 0.03 0.00 23 8 -0.01 -0.12 -0.01 0.00 -0.17 0.02 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 850.5237 869.4649 885.8006 Red. masses -- 1.2767 2.1591 1.1423 Frc consts -- 0.5442 0.9617 0.5281 IR Inten -- 18.9506 91.5826 11.5028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.02 0.00 2 1 -0.11 0.00 0.26 0.04 0.00 -0.13 0.00 -0.24 0.00 3 1 0.34 0.00 -0.06 -0.15 0.00 0.02 0.00 0.15 0.00 4 6 -0.01 0.06 0.00 -0.01 -0.03 -0.01 -0.04 -0.01 -0.01 5 1 0.03 0.04 0.05 0.03 -0.04 0.03 0.54 -0.02 0.33 6 6 -0.04 0.00 -0.01 0.05 0.01 0.01 -0.03 -0.01 0.00 7 1 0.24 -0.06 0.09 -0.30 0.06 -0.12 0.11 0.01 0.09 8 6 -0.01 -0.06 0.00 -0.01 0.03 -0.01 0.04 -0.01 0.01 9 1 0.03 -0.04 0.05 0.03 0.04 0.03 -0.54 -0.02 -0.33 10 6 -0.04 0.00 -0.01 0.05 -0.01 0.01 0.03 -0.01 0.00 11 1 0.24 0.06 0.09 -0.30 -0.06 -0.12 -0.11 0.01 -0.09 12 6 0.03 0.00 0.02 -0.02 -0.01 0.14 -0.02 0.01 0.02 13 6 -0.01 0.00 -0.01 -0.05 -0.04 -0.06 0.00 -0.02 0.01 14 6 -0.01 0.02 0.01 0.07 -0.03 -0.07 0.01 0.03 -0.02 15 6 -0.01 -0.02 0.01 0.07 0.03 -0.07 -0.01 0.03 0.02 16 6 -0.01 0.00 -0.01 -0.05 0.04 -0.06 0.00 -0.02 -0.01 17 6 0.03 0.00 0.02 -0.02 0.01 0.14 0.02 0.01 -0.02 18 1 -0.15 0.01 -0.17 -0.41 -0.05 -0.35 -0.05 0.06 0.03 19 1 0.41 -0.07 0.29 0.13 -0.05 -0.02 -0.05 0.11 -0.10 20 1 0.41 0.07 0.29 0.13 0.05 -0.02 0.05 0.11 0.10 21 1 -0.15 -0.01 -0.17 -0.41 0.05 -0.35 0.05 0.06 -0.03 22 8 0.00 0.00 0.00 0.01 0.06 0.01 0.00 -0.02 0.00 23 8 0.00 0.00 0.00 0.01 -0.06 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 898.2885 902.2543 937.0961 Red. masses -- 1.4687 2.0284 2.1217 Frc consts -- 0.6983 0.9729 1.0978 IR Inten -- 7.4516 10.2958 6.6250 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.10 -0.04 0.00 -0.01 0.00 0.01 0.00 2 1 0.20 0.00 -0.40 -0.08 0.00 0.18 0.00 -0.28 0.00 3 1 -0.38 0.00 0.05 0.13 0.00 0.00 0.00 0.17 0.00 4 6 0.00 -0.03 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.01 5 1 -0.17 -0.01 -0.14 0.33 -0.01 0.18 0.17 0.00 0.09 6 6 -0.05 0.00 -0.04 0.03 0.01 0.02 -0.02 0.00 -0.01 7 1 0.40 0.00 0.19 -0.19 0.00 -0.09 0.09 -0.02 0.03 8 6 0.00 0.03 0.00 0.02 0.00 -0.01 0.02 0.00 0.01 9 1 -0.17 0.01 -0.14 0.33 0.01 0.18 -0.17 0.00 -0.09 10 6 -0.05 0.00 -0.04 0.03 -0.01 0.02 0.02 0.00 0.01 11 1 0.40 0.00 0.19 -0.19 0.00 -0.09 -0.09 -0.02 -0.03 12 6 0.05 0.00 0.01 0.12 0.01 -0.02 0.11 -0.03 -0.10 13 6 -0.03 0.02 -0.03 -0.06 0.05 -0.06 -0.01 0.04 0.01 14 6 -0.02 0.00 0.03 -0.08 0.00 0.08 -0.13 -0.02 0.08 15 6 -0.02 0.00 0.03 -0.08 0.00 0.08 0.13 -0.02 -0.08 16 6 -0.03 -0.02 -0.03 -0.06 -0.05 -0.06 0.01 0.04 -0.01 17 6 0.05 0.00 0.01 0.12 -0.01 -0.02 -0.11 -0.03 0.10 18 1 -0.14 0.02 -0.20 -0.18 0.06 -0.31 0.23 -0.28 -0.17 19 1 -0.02 0.03 0.01 -0.29 0.12 -0.11 -0.09 -0.31 0.27 20 1 -0.02 -0.03 0.01 -0.29 -0.12 -0.11 0.09 -0.31 -0.27 21 1 -0.14 -0.02 -0.20 -0.18 -0.06 -0.31 -0.23 -0.28 0.17 22 8 0.01 -0.02 0.01 0.02 -0.06 0.01 0.00 0.04 0.00 23 8 0.01 0.02 0.01 0.02 0.06 0.01 0.00 0.04 0.00 28 29 30 A A A Frequencies -- 956.1668 978.0859 995.8503 Red. masses -- 1.5072 1.1841 1.5036 Frc consts -- 0.8119 0.6674 0.8786 IR Inten -- 3.4290 0.0020 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 1 0.00 -0.23 0.00 0.00 -0.37 0.00 0.00 -0.29 0.00 3 1 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.27 0.00 4 6 -0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 5 1 0.12 0.00 0.07 -0.07 0.00 -0.02 -0.06 0.00 -0.03 6 6 0.13 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.59 0.04 -0.26 -0.01 -0.01 -0.01 -0.03 0.01 0.00 8 6 0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 9 1 -0.12 0.00 -0.07 0.07 0.00 0.02 0.06 0.00 0.03 10 6 -0.13 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.59 0.04 0.26 0.01 -0.01 0.01 0.03 0.01 0.00 12 6 0.01 0.00 0.00 0.01 0.01 0.06 -0.10 0.00 -0.08 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.03 14 6 0.00 0.00 0.01 -0.03 0.00 -0.05 -0.01 0.00 -0.03 15 6 0.00 0.00 -0.01 0.03 0.00 0.05 0.01 0.00 0.03 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.03 17 6 -0.01 0.00 0.00 -0.01 0.01 -0.06 0.10 0.00 0.08 18 1 -0.01 -0.01 -0.03 -0.23 0.06 -0.18 0.36 0.04 0.47 19 1 -0.09 0.01 -0.05 0.46 -0.05 0.25 0.18 -0.02 0.09 20 1 0.09 0.01 0.05 -0.46 -0.05 -0.25 -0.18 -0.02 -0.09 21 1 0.01 -0.01 0.03 0.23 0.06 0.18 -0.36 0.04 -0.47 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1002.3960 1032.7406 1041.2379 Red. masses -- 1.5545 1.3382 1.4536 Frc consts -- 0.9203 0.8409 0.9285 IR Inten -- 12.7717 0.4122 26.3777 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.10 0.00 0.07 0.00 0.11 0.00 -0.10 2 1 0.14 0.00 -0.28 0.00 -0.24 0.00 0.07 0.00 -0.04 3 1 -0.30 0.00 0.06 0.00 0.66 0.00 0.13 0.00 -0.08 4 6 -0.07 0.01 -0.05 0.04 -0.08 0.02 -0.03 -0.07 0.02 5 1 0.37 0.02 0.18 -0.15 -0.04 -0.17 -0.26 -0.24 0.50 6 6 0.04 0.01 0.00 -0.03 0.01 0.01 0.01 0.03 -0.02 7 1 -0.11 0.01 -0.08 -0.02 0.22 0.19 -0.06 0.25 0.13 8 6 -0.07 -0.01 -0.05 -0.04 -0.08 -0.02 -0.03 0.07 0.02 9 1 0.37 -0.02 0.18 0.15 -0.04 0.17 -0.26 0.24 0.50 10 6 0.04 -0.01 0.00 0.03 0.01 -0.01 0.01 -0.03 -0.02 11 1 -0.11 -0.01 -0.08 0.02 0.22 -0.19 -0.06 -0.25 0.13 12 6 0.02 0.01 -0.04 0.01 0.00 0.01 0.01 0.00 -0.01 13 6 0.00 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.01 14 6 -0.05 0.00 -0.03 0.03 -0.01 0.04 -0.01 0.00 -0.01 15 6 -0.05 0.00 -0.03 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 16 6 0.00 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.01 17 6 0.02 -0.01 -0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 18 1 0.05 0.07 0.07 -0.03 -0.01 -0.05 0.00 0.03 0.02 19 1 0.27 -0.19 0.27 -0.25 0.07 -0.17 0.00 -0.02 0.01 20 1 0.27 0.19 0.27 0.25 0.07 0.17 0.00 0.02 0.01 21 1 0.05 -0.07 0.07 0.03 -0.01 0.05 0.00 -0.03 0.02 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1060.8122 1096.0973 1113.2560 Red. masses -- 1.5037 1.5225 1.0222 Frc consts -- 0.9970 1.0777 0.7464 IR Inten -- 10.9997 117.5872 0.8451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.02 0.00 0.01 0.00 0.01 0.00 2 1 0.00 0.76 0.00 0.04 0.00 -0.09 0.00 0.25 0.00 3 1 0.00 0.11 0.00 -0.03 0.00 0.01 0.00 0.37 0.00 4 6 -0.07 -0.10 -0.03 -0.03 0.00 -0.01 -0.01 0.01 0.01 5 1 0.09 -0.08 0.01 0.10 0.00 0.07 -0.29 -0.17 0.47 6 6 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 7 1 -0.11 0.27 0.16 -0.02 0.04 0.02 0.05 -0.22 -0.13 8 6 0.07 -0.10 0.03 -0.03 0.00 -0.01 0.01 0.01 -0.01 9 1 -0.09 -0.08 -0.01 0.10 0.00 0.07 0.29 -0.17 -0.47 10 6 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 11 1 0.11 0.27 -0.16 -0.02 -0.04 0.02 -0.05 -0.22 0.13 12 6 0.00 0.00 -0.01 -0.05 -0.01 0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.09 0.00 -0.06 0.00 0.00 0.00 14 6 -0.03 0.01 -0.02 -0.06 0.03 0.04 0.00 0.00 0.00 15 6 0.03 0.01 0.02 -0.06 -0.03 0.04 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.09 0.00 -0.06 0.00 0.00 0.00 17 6 0.00 0.00 0.01 -0.05 0.01 0.04 0.00 0.00 0.00 18 1 0.03 -0.02 0.01 0.18 -0.42 -0.13 0.00 -0.01 0.00 19 1 0.19 -0.04 0.13 0.20 0.42 -0.10 -0.04 0.01 -0.03 20 1 -0.19 -0.04 -0.13 0.20 -0.42 -0.10 0.04 0.01 0.03 21 1 -0.03 -0.02 -0.01 0.18 0.42 -0.13 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1120.0277 1177.9473 1210.6158 Red. masses -- 1.0305 1.0287 2.2112 Frc consts -- 0.7617 0.8410 1.9093 IR Inten -- 0.8614 2.6336 1.6634 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.01 0.00 -0.01 0.02 0.00 -0.06 0.00 0.07 0.00 3 1 0.07 0.00 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 5 1 0.19 0.12 -0.28 0.05 0.00 0.00 0.03 0.00 0.02 6 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.12 0.49 0.34 0.00 -0.03 -0.01 0.00 0.02 0.01 8 6 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 9 1 0.19 -0.12 -0.28 0.05 0.00 0.00 -0.03 0.00 -0.02 10 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.12 -0.49 0.34 0.00 0.03 -0.01 0.00 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.16 0.00 -0.15 14 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 0.00 0.05 15 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.04 0.00 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.16 0.00 0.15 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 -0.05 18 1 -0.01 0.02 0.01 -0.20 0.42 0.19 -0.19 0.33 0.16 19 1 0.00 -0.02 0.01 0.20 0.41 -0.17 -0.28 -0.41 0.16 20 1 0.00 0.02 0.01 0.20 -0.41 -0.17 0.28 -0.41 -0.16 21 1 -0.01 -0.02 0.01 -0.20 -0.42 0.19 0.19 0.33 -0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1211.6809 1231.6415 1243.6443 Red. masses -- 2.6396 2.7572 1.3078 Frc consts -- 2.2833 2.4642 1.1918 IR Inten -- 1.1409 15.1855 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.14 0.00 0.32 0.00 0.00 -0.06 0.00 2 1 -0.11 0.00 0.17 0.00 -0.42 0.00 0.00 0.27 0.00 3 1 -0.29 0.00 0.10 0.00 -0.61 0.00 0.00 0.38 0.00 4 6 0.07 0.18 -0.03 -0.06 -0.12 0.08 -0.05 -0.04 0.06 5 1 -0.27 0.02 0.34 -0.12 -0.10 0.03 0.20 0.11 -0.30 6 6 0.03 0.08 -0.09 0.02 0.04 -0.04 -0.01 0.06 0.03 7 1 -0.01 0.38 0.11 0.07 -0.25 -0.23 0.10 -0.39 -0.27 8 6 0.07 -0.18 -0.03 0.06 -0.12 -0.08 0.05 -0.04 -0.06 9 1 -0.27 -0.02 0.34 0.12 -0.10 -0.03 -0.20 0.11 0.30 10 6 0.03 -0.08 -0.09 -0.02 0.04 0.04 0.01 0.06 -0.03 11 1 -0.01 -0.38 0.11 -0.07 -0.25 0.23 -0.10 -0.39 0.27 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 16 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.08 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 19 1 0.02 0.06 -0.03 -0.02 0.03 -0.02 0.00 0.05 -0.02 20 1 0.02 -0.06 -0.03 0.02 0.03 0.02 0.00 0.05 0.02 21 1 -0.04 -0.08 0.03 0.01 0.02 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1273.3540 1297.1440 1306.3947 Red. masses -- 1.1717 2.1048 1.6313 Frc consts -- 1.1194 2.0866 1.6403 IR Inten -- 73.8096 1.4426 37.1783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.06 0.00 0.01 0.00 0.00 0.01 0.00 2 1 0.16 0.00 -0.64 0.00 -0.02 0.00 0.00 -0.01 0.00 3 1 0.73 0.00 0.07 0.00 0.02 0.00 0.00 0.01 0.00 4 6 0.02 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 5 1 -0.05 -0.03 0.02 -0.01 0.01 -0.04 -0.01 0.00 -0.03 6 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.01 0.01 -0.04 -0.02 0.00 -0.03 -0.02 8 6 0.02 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 9 1 -0.05 0.03 0.02 0.01 0.01 0.04 0.01 0.00 0.03 10 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.01 -0.01 -0.04 0.02 0.00 -0.03 0.02 12 6 0.00 0.00 0.00 0.09 -0.08 -0.08 -0.06 0.06 0.05 13 6 -0.01 0.00 0.01 -0.07 0.00 0.06 -0.01 -0.01 0.01 14 6 -0.01 -0.01 0.00 0.08 0.07 -0.08 0.07 0.07 -0.07 15 6 -0.01 0.01 0.00 -0.08 0.07 0.08 -0.07 0.07 0.07 16 6 -0.01 0.00 0.01 0.07 0.00 -0.06 0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 -0.09 -0.08 0.08 0.06 0.06 -0.05 18 1 0.02 -0.03 -0.01 -0.19 0.45 0.17 0.18 -0.41 -0.17 19 1 0.02 -0.01 0.01 -0.13 -0.38 0.13 -0.18 -0.43 0.15 20 1 0.02 0.01 0.01 0.13 -0.38 -0.13 0.18 -0.43 -0.15 21 1 0.02 0.03 -0.01 0.19 0.45 -0.17 -0.18 -0.41 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 46 47 48 A A A Frequencies -- 1317.1240 1330.7506 1442.5486 Red. masses -- 2.4765 4.8327 4.9323 Frc consts -- 2.5313 5.0424 6.0473 IR Inten -- 69.7297 298.3887 2.0118 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.04 2 1 0.05 0.00 -0.15 0.05 0.00 -0.19 0.00 0.00 -0.04 3 1 0.17 0.00 0.01 0.24 0.00 0.03 0.13 0.00 0.00 4 6 -0.06 0.03 0.04 -0.15 0.11 0.16 -0.08 -0.02 0.19 5 1 0.06 0.04 0.07 0.13 0.14 0.16 0.15 0.20 -0.33 6 6 0.02 -0.06 -0.05 0.08 -0.17 -0.17 0.05 0.34 -0.11 7 1 0.02 -0.01 -0.02 0.05 -0.01 -0.07 0.15 -0.06 -0.35 8 6 -0.06 -0.03 0.04 -0.15 -0.11 0.16 -0.08 0.02 0.19 9 1 0.06 -0.04 0.07 0.13 -0.14 0.16 0.15 -0.20 -0.33 10 6 0.02 0.06 -0.05 0.08 0.17 -0.17 0.05 -0.34 -0.11 11 1 0.02 0.01 -0.02 0.05 0.01 -0.07 0.15 0.06 -0.35 12 6 -0.05 -0.02 0.05 0.04 0.01 -0.03 0.00 0.00 0.00 13 6 0.14 -0.01 -0.14 -0.13 -0.01 0.09 0.01 0.00 -0.01 14 6 -0.02 0.07 0.06 0.12 0.07 -0.01 -0.02 -0.04 0.00 15 6 -0.02 -0.07 0.06 0.12 -0.07 -0.01 -0.02 0.04 0.00 16 6 0.14 0.01 -0.14 -0.13 0.01 0.09 0.01 0.00 -0.01 17 6 -0.05 0.02 0.05 0.04 -0.01 -0.03 0.00 0.00 0.00 18 1 -0.20 0.31 0.16 0.14 -0.26 -0.15 -0.01 0.01 0.01 19 1 -0.32 -0.34 0.14 -0.13 0.19 -0.21 0.01 -0.02 0.00 20 1 -0.32 0.34 0.14 -0.13 -0.19 -0.21 0.01 0.02 0.00 21 1 -0.20 -0.31 0.16 0.14 0.26 -0.15 -0.01 -0.01 0.01 22 8 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1504.1753 1559.4476 1772.3481 Red. masses -- 6.2535 10.3538 12.5153 Frc consts -- 8.3363 14.8351 23.1628 IR Inten -- 17.1137 72.4892 808.4750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 -0.16 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 3 1 0.00 -0.35 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 4 6 0.13 -0.09 -0.28 0.01 -0.06 -0.12 -0.01 0.00 0.00 5 1 -0.05 -0.19 0.00 0.08 -0.05 -0.02 0.03 -0.01 0.00 6 6 -0.13 0.13 0.32 -0.04 0.17 0.10 0.00 0.00 0.00 7 1 0.00 -0.37 -0.07 -0.01 0.00 -0.02 0.00 0.01 0.01 8 6 -0.13 -0.09 0.28 0.01 0.06 -0.12 0.01 0.00 0.00 9 1 0.05 -0.19 0.00 0.08 0.05 -0.02 -0.03 -0.01 0.00 10 6 0.13 0.13 -0.32 -0.04 -0.17 0.10 0.00 0.00 0.00 11 1 0.00 -0.37 0.07 -0.01 0.00 -0.02 0.00 0.01 -0.01 12 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.04 -0.01 13 6 0.00 0.00 0.00 -0.08 -0.02 0.04 0.04 0.57 0.01 14 6 -0.02 0.00 -0.01 0.11 0.59 -0.04 -0.01 -0.04 0.02 15 6 0.02 0.00 0.01 0.11 -0.59 -0.04 0.01 -0.04 -0.02 16 6 0.00 0.00 0.00 -0.08 0.02 0.04 -0.04 0.57 -0.01 17 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.04 0.01 18 1 0.00 0.00 0.00 0.02 -0.07 -0.04 -0.07 0.08 0.07 19 1 0.06 -0.01 0.04 -0.20 0.05 0.11 0.04 0.08 -0.07 20 1 -0.06 -0.01 -0.04 -0.20 -0.05 0.11 -0.04 0.08 0.07 21 1 0.00 0.00 0.00 0.02 0.07 -0.04 0.07 0.08 -0.07 22 8 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 -0.38 0.01 23 8 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.02 -0.38 -0.01 52 53 54 A A A Frequencies -- 1784.4297 1796.3128 2668.0647 Red. masses -- 12.0006 10.3374 1.0825 Frc consts -- 22.5139 19.6529 4.5400 IR Inten -- 67.1373 24.3880 73.1307 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 -0.05 0.00 -0.06 2 1 0.01 0.00 0.01 0.00 0.00 0.00 0.80 0.00 0.21 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.55 4 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.27 -0.04 -0.04 0.59 0.04 0.00 0.00 0.00 13 6 0.02 0.52 0.02 0.03 0.18 -0.01 0.00 0.00 0.00 14 6 -0.02 -0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 15 6 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.02 -0.52 0.02 0.03 -0.18 -0.01 0.00 0.00 0.00 17 6 0.04 0.27 -0.04 -0.04 -0.59 0.04 0.00 0.00 0.00 18 1 -0.12 0.03 0.12 0.19 0.15 -0.16 0.00 0.00 0.00 19 1 0.03 0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.02 20 1 0.03 -0.08 -0.03 0.00 -0.01 0.00 0.01 0.01 -0.02 21 1 -0.12 -0.03 0.12 0.19 -0.15 -0.16 0.00 0.00 0.00 22 8 -0.02 0.33 -0.01 0.00 0.16 -0.01 0.00 0.00 0.00 23 8 -0.02 -0.33 -0.01 0.00 -0.16 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2726.1962 2732.1510 2734.9344 Red. masses -- 1.0702 1.0700 1.0716 Frc consts -- 4.6862 4.7057 4.7225 IR Inten -- 43.8138 88.7556 144.4921 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 -0.01 0.00 0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.04 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.01 -0.08 -0.02 0.00 0.00 0.00 0.02 -0.11 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 -0.08 0.02 0.00 0.00 0.00 0.02 0.11 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 0.03 -0.03 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 0.02 -0.03 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 15 6 -0.02 -0.03 0.04 0.00 0.00 0.00 0.02 0.02 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.03 0.03 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.44 -0.39 0.39 -0.04 -0.04 0.04 19 1 -0.28 0.35 0.54 0.00 0.00 0.00 -0.27 0.34 0.52 20 1 0.28 0.35 -0.54 0.00 0.00 0.00 -0.27 -0.34 0.52 21 1 0.00 0.00 0.00 0.44 -0.39 -0.39 -0.04 0.04 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2746.0516 2751.6951 2754.2214 Red. masses -- 1.0786 1.0533 1.0760 Frc consts -- 4.7923 4.6991 4.8090 IR Inten -- 195.2769 99.5223 129.4391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.04 0.00 -0.05 0.00 0.00 0.00 2 1 0.07 0.00 0.02 -0.51 0.00 -0.17 0.00 0.00 0.00 3 1 0.00 0.00 -0.11 -0.03 0.00 0.80 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 -0.02 5 1 0.01 -0.04 -0.01 0.01 -0.08 -0.02 -0.11 0.66 0.19 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.01 -0.01 0.01 -0.02 -0.03 0.05 -0.03 -0.05 0.07 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.02 9 1 0.01 0.04 -0.01 0.01 0.08 -0.02 0.11 0.66 -0.19 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.01 0.01 0.01 -0.02 0.03 0.05 0.03 -0.05 -0.07 12 6 -0.03 -0.03 0.03 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.44 0.38 -0.38 0.05 0.04 -0.04 0.00 0.00 0.00 19 1 -0.02 0.02 0.03 -0.05 0.07 0.10 -0.03 0.04 0.07 20 1 -0.02 -0.02 0.03 -0.05 -0.07 0.10 0.03 0.04 -0.07 21 1 0.44 -0.38 -0.38 0.05 -0.04 -0.04 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2758.7754 2770.5445 2780.7176 Red. masses -- 1.0775 1.0752 1.0859 Frc consts -- 4.8316 4.8626 4.9472 IR Inten -- 100.5773 89.4731 95.9689 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 -0.01 0.00 0.01 2 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.02 3 1 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.08 4 6 0.01 -0.05 -0.02 0.00 0.01 0.00 0.00 0.02 0.00 5 1 -0.10 0.63 0.18 0.01 -0.09 -0.03 0.03 -0.19 -0.05 6 6 0.01 0.01 -0.01 0.02 0.03 -0.04 0.02 0.03 -0.04 7 1 -0.08 -0.12 0.16 -0.26 -0.40 0.51 -0.24 -0.39 0.49 8 6 0.01 0.05 -0.02 0.00 0.01 0.00 0.00 -0.02 0.00 9 1 -0.10 -0.63 0.18 -0.01 -0.09 0.03 0.03 0.19 -0.05 10 6 0.01 -0.01 -0.01 -0.02 0.03 0.04 0.02 -0.03 -0.04 11 1 -0.08 0.12 0.16 0.26 -0.40 -0.51 -0.24 0.39 0.49 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 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.02 19 1 -0.05 0.06 0.09 0.00 0.00 0.01 0.02 -0.03 -0.04 20 1 -0.05 -0.06 0.09 0.00 0.00 -0.01 0.02 0.03 -0.04 21 1 0.02 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.02 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1698.818101723.180312643.69067 X 0.99933 -0.00004 -0.03659 Y 0.00004 1.00000 0.00000 Z 0.03659 0.00000 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05098 0.05026 0.03276 Rotational constants (GHZ): 1.06235 1.04733 0.68266 1 imaginary frequencies ignored. Zero-point vibrational energy 444259.7 (Joules/Mol) 106.18062 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.40 112.58 179.75 193.83 195.06 (Kelvin) 368.68 377.86 559.38 605.00 617.38 631.26 677.67 724.26 806.73 864.30 1026.53 1047.11 1074.59 1104.31 1191.75 1223.71 1250.96 1274.47 1292.44 1298.14 1348.27 1375.71 1407.25 1432.80 1442.22 1485.88 1498.11 1526.27 1577.04 1601.73 1611.47 1694.80 1741.80 1743.34 1772.06 1789.32 1832.07 1866.30 1879.61 1895.05 1914.65 2075.50 2164.17 2243.69 2550.01 2567.39 2584.49 3838.75 3922.38 3930.95 3934.96 3950.95 3959.07 3962.71 3969.26 3986.19 4000.83 Zero-point correction= 0.169210 (Hartree/Particle) Thermal correction to Energy= 0.179856 Thermal correction to Enthalpy= 0.180801 Thermal correction to Gibbs Free Energy= 0.132590 Sum of electronic and zero-point Energies= 0.216870 Sum of electronic and thermal Energies= 0.227517 Sum of electronic and thermal Enthalpies= 0.228461 Sum of electronic and thermal Free Energies= 0.180251 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.862 41.704 101.467 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.427 Vibrational 111.084 35.743 29.670 Vibration 1 0.597 1.972 4.388 Vibration 2 0.600 1.964 3.934 Vibration 3 0.610 1.928 3.023 Vibration 4 0.613 1.919 2.878 Vibration 5 0.613 1.918 2.865 Vibration 6 0.666 1.752 1.687 Vibration 7 0.670 1.741 1.644 Vibration 8 0.757 1.494 1.005 Vibration 9 0.783 1.426 0.890 Vibration 10 0.790 1.407 0.862 Vibration 11 0.799 1.386 0.831 Vibration 12 0.828 1.314 0.735 Vibration 13 0.859 1.242 0.650 Vibration 14 0.916 1.116 0.522 Vibration 15 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.102976D-60 -60.987263 -140.428362 Total V=0 0.697551D+17 16.843576 38.783767 Vib (Bot) 0.114555D-74 -74.940987 -172.558000 Vib (Bot) 1 0.332265D+01 0.521485 1.200764 Vib (Bot) 2 0.263266D+01 0.420395 0.967995 Vib (Bot) 3 0.163388D+01 0.213219 0.490955 Vib (Bot) 4 0.151142D+01 0.179384 0.413048 Vib (Bot) 5 0.150156D+01 0.176543 0.406504 Vib (Bot) 6 0.759374D+00 -0.119544 -0.275261 Vib (Bot) 7 0.738625D+00 -0.131576 -0.302964 Vib (Bot) 8 0.462165D+00 -0.335203 -0.771834 Vib (Bot) 9 0.417421D+00 -0.379426 -0.873660 Vib (Bot) 10 0.406344D+00 -0.391106 -0.900556 Vib (Bot) 11 0.394405D+00 -0.404058 -0.930377 Vib (Bot) 12 0.357815D+00 -0.446342 -1.027740 Vib (Bot) 13 0.325510D+00 -0.487435 -1.122361 Vib (Bot) 14 0.277000D+00 -0.557521 -1.283739 Vib (Bot) 15 0.248382D+00 -0.604880 -1.392787 Vib (V=0) 0.775982D+03 2.889852 6.654130 Vib (V=0) 1 0.386006D+01 0.586595 1.350684 Vib (V=0) 2 0.317972D+01 0.502389 1.156793 Vib (V=0) 3 0.220867D+01 0.344131 0.792390 Vib (V=0) 4 0.209197D+01 0.320556 0.738108 Vib (V=0) 5 0.208262D+01 0.318610 0.733626 Vib (V=0) 6 0.140920D+01 0.148973 0.343024 Vib (V=0) 7 0.139195D+01 0.143622 0.330703 Vib (V=0) 8 0.118088D+01 0.072205 0.166259 Vib (V=0) 9 0.115134D+01 0.061203 0.140924 Vib (V=0) 10 0.114429D+01 0.058538 0.134788 Vib (V=0) 11 0.113683D+01 0.055696 0.128246 Vib (V=0) 12 0.111484D+01 0.047214 0.108713 Vib (V=0) 13 0.109662D+01 0.040057 0.092234 Vib (V=0) 14 0.107160D+01 0.030034 0.069155 Vib (V=0) 15 0.105830D+01 0.024607 0.056659 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.995842D+06 5.998191 13.811344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000162 0.000000020 -0.000000025 2 1 0.000000023 0.000000002 -0.000000032 3 1 0.000000001 -0.000000008 -0.000000017 4 6 -0.000000132 0.000000056 -0.000000332 5 1 0.000000063 -0.000000085 0.000000009 6 6 -0.000000120 0.000000181 0.000000293 7 1 0.000000000 -0.000000014 0.000000024 8 6 -0.000000148 -0.000000033 -0.000000499 9 1 0.000000073 0.000000076 0.000000036 10 6 -0.000000100 -0.000000263 0.000000414 11 1 -0.000000008 0.000000012 0.000000025 12 6 -0.000000005 -0.000000051 0.000000032 13 6 -0.000000029 0.000000033 -0.000000068 14 6 0.000000155 -0.000000639 0.000000161 15 6 0.000000210 0.000000724 0.000000214 16 6 -0.000000069 -0.000000026 -0.000000064 17 6 0.000000011 0.000000065 0.000000010 18 1 -0.000000004 0.000000002 -0.000000003 19 1 0.000000000 -0.000000039 -0.000000060 20 1 -0.000000082 0.000000006 -0.000000129 21 1 0.000000003 -0.000000001 -0.000000010 22 8 0.000000003 0.000000052 0.000000008 23 8 -0.000000006 -0.000000071 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000724 RMS 0.000000169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000570 RMS 0.000000074 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07829 0.00177 0.00212 0.00408 0.00630 Eigenvalues --- 0.01035 0.01038 0.01403 0.01539 0.01601 Eigenvalues --- 0.02059 0.02160 0.02386 0.02657 0.02997 Eigenvalues --- 0.03037 0.03111 0.03127 0.03461 0.03501 Eigenvalues --- 0.03530 0.03840 0.04581 0.04789 0.04981 Eigenvalues --- 0.05393 0.06230 0.06497 0.07246 0.07856 Eigenvalues --- 0.09173 0.09454 0.10173 0.10335 0.11350 Eigenvalues --- 0.13046 0.13432 0.13736 0.14598 0.16645 Eigenvalues --- 0.22423 0.24763 0.25326 0.25414 0.25940 Eigenvalues --- 0.26243 0.26793 0.26997 0.27149 0.27637 Eigenvalues --- 0.28935 0.30400 0.31880 0.33408 0.35885 Eigenvalues --- 0.36464 0.39272 0.40733 0.46767 0.56615 Eigenvalues --- 0.71557 0.87301 0.87581 Eigenvectors required to have negative eigenvalues: R7 R12 R19 R6 R11 1 -0.59364 -0.59363 0.16120 0.15036 0.15036 R9 D74 D72 D17 D8 1 -0.14920 -0.11530 0.11530 0.11036 -0.11036 Angle between quadratic step and forces= 88.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 R2 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 R3 2.87584 0.00000 0.00000 0.00000 0.00000 2.87584 R4 2.87584 0.00000 0.00000 0.00000 0.00000 2.87584 R5 2.03566 0.00000 0.00000 0.00000 0.00000 2.03566 R6 2.66291 0.00000 0.00000 0.00000 0.00000 2.66291 R7 4.02526 0.00000 0.00000 0.00001 0.00001 4.02527 R8 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R9 2.66660 0.00000 0.00000 0.00000 0.00000 2.66660 R10 2.03566 0.00000 0.00000 0.00000 0.00000 2.03566 R11 2.66291 0.00000 0.00000 0.00000 0.00000 2.66291 R12 4.02527 0.00000 0.00000 0.00000 0.00000 4.02527 R13 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R14 2.83477 0.00000 0.00000 0.00000 0.00000 2.83477 R15 2.52017 0.00000 0.00000 0.00000 0.00000 2.52017 R16 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R17 2.81173 0.00000 0.00000 0.00000 0.00000 2.81173 R18 2.29495 0.00000 0.00000 0.00000 0.00000 2.29495 R19 2.63852 0.00000 0.00000 0.00000 0.00000 2.63852 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.81173 0.00000 0.00000 0.00000 0.00000 2.81173 R22 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R23 2.83477 0.00000 0.00000 0.00000 0.00000 2.83477 R24 2.29495 0.00000 0.00000 0.00000 0.00000 2.29495 R25 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A1 1.84676 0.00000 0.00000 0.00000 0.00000 1.84676 A2 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A3 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A4 2.01901 0.00000 0.00000 0.00000 0.00000 2.01901 A5 2.01901 0.00000 0.00000 0.00000 0.00000 2.01901 A6 1.72899 0.00000 0.00000 0.00000 0.00000 1.72899 A7 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A8 1.87144 0.00000 0.00000 0.00000 0.00000 1.87144 A9 1.57986 0.00000 0.00000 0.00000 0.00000 1.57986 A10 2.20329 0.00000 0.00000 0.00000 0.00000 2.20329 A11 1.75284 0.00000 0.00000 0.00000 0.00000 1.75284 A12 1.70403 0.00000 0.00000 0.00000 0.00000 1.70403 A13 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 A14 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 A16 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A17 1.87144 0.00000 0.00000 0.00000 0.00000 1.87144 A18 1.57986 0.00000 0.00000 0.00000 0.00000 1.57986 A19 2.20329 0.00000 0.00000 0.00000 0.00000 2.20329 A20 1.75283 0.00000 0.00000 0.00000 0.00000 1.75284 A21 1.70403 0.00000 0.00000 0.00000 0.00000 1.70403 A22 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A23 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 A24 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 A25 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A26 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 A27 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A28 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 A29 2.10842 0.00000 0.00000 0.00000 0.00000 2.10842 A30 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A31 1.70858 0.00000 0.00000 0.00000 0.00000 1.70858 A32 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A33 1.56833 0.00000 0.00000 0.00000 0.00000 1.56832 A34 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A35 1.99958 0.00000 0.00000 0.00000 0.00000 1.99958 A36 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A37 1.78829 0.00000 0.00000 0.00000 0.00000 1.78829 A38 1.70858 0.00000 0.00000 0.00000 0.00000 1.70858 A39 1.56832 0.00000 0.00000 0.00000 0.00000 1.56832 A40 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A41 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A42 1.99958 0.00000 0.00000 0.00000 0.00000 1.99958 A43 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 A44 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A45 2.10842 0.00000 0.00000 0.00000 0.00000 2.10842 A46 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A47 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A48 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 D1 -1.25005 0.00000 0.00000 0.00000 0.00000 -1.25005 D2 1.52644 0.00000 0.00000 0.00000 0.00000 1.52644 D3 -3.04357 0.00000 0.00000 0.00000 0.00000 -3.04357 D4 0.84450 0.00000 0.00000 0.00000 0.00000 0.84450 D5 -2.66220 0.00000 0.00000 0.00000 0.00000 -2.66220 D6 -0.94902 0.00000 0.00000 0.00000 0.00000 -0.94902 D7 3.01408 0.00000 0.00000 0.00000 0.00000 3.01408 D8 -0.49261 0.00000 0.00000 0.00000 0.00000 -0.49261 D9 1.22056 0.00000 0.00000 0.00000 0.00000 1.22056 D10 1.25006 0.00000 0.00000 -0.00001 -0.00001 1.25005 D11 -1.52644 0.00000 0.00000 0.00000 0.00000 -1.52644 D12 3.04358 0.00000 0.00000 0.00000 0.00000 3.04357 D13 -0.84449 0.00000 0.00000 0.00000 0.00000 -0.84450 D14 2.66220 0.00000 0.00000 0.00000 0.00000 2.66220 D15 0.94903 0.00000 0.00000 0.00000 0.00000 0.94902 D16 -3.01408 0.00000 0.00000 0.00000 0.00000 -3.01408 D17 0.49261 0.00000 0.00000 0.00000 0.00000 0.49261 D18 -1.22056 0.00000 0.00000 0.00000 0.00000 -1.22056 D19 -2.90327 0.00000 0.00000 0.00000 0.00000 -2.90327 D20 0.33004 0.00000 0.00000 0.00000 0.00000 0.33004 D21 -0.14353 0.00000 0.00000 0.00000 0.00000 -0.14352 D22 3.08978 0.00000 0.00000 0.00000 0.00000 3.08979 D23 1.75796 0.00000 0.00000 0.00000 0.00000 1.75797 D24 -1.29191 0.00000 0.00000 0.00000 0.00000 -1.29191 D25 -2.84366 0.00000 0.00000 0.00000 0.00000 -2.84366 D26 -0.67428 0.00000 0.00000 0.00000 0.00000 -0.67427 D27 1.43595 0.00000 0.00000 0.00000 0.00000 1.43595 D28 1.28566 0.00000 0.00000 0.00000 0.00000 1.28566 D29 -2.82814 0.00000 0.00000 0.00000 0.00000 -2.82814 D30 -0.71791 0.00000 0.00000 0.00000 0.00000 -0.71791 D31 -0.96815 0.00000 0.00000 0.00000 0.00000 -0.96815 D32 1.20123 0.00000 0.00000 0.00000 0.00000 1.20123 D33 -2.97173 0.00000 0.00000 0.00000 0.00000 -2.97173 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.05003 0.00000 0.00000 0.00000 0.00000 3.05003 D36 -3.05003 0.00000 0.00000 0.00000 0.00000 -3.05003 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.33004 0.00000 0.00000 0.00000 0.00000 -0.33004 D39 2.90327 0.00000 0.00000 0.00000 0.00000 2.90327 D40 -3.08979 0.00000 0.00000 0.00000 0.00000 -3.08979 D41 0.14352 0.00000 0.00000 0.00000 0.00000 0.14352 D42 1.29191 0.00000 0.00000 0.00000 0.00000 1.29191 D43 -1.75797 0.00000 0.00000 0.00000 0.00000 -1.75797 D44 0.67427 0.00000 0.00000 0.00000 0.00000 0.67427 D45 2.84366 0.00000 0.00000 0.00000 0.00000 2.84366 D46 -1.43595 0.00000 0.00000 0.00000 0.00000 -1.43595 D47 2.82814 0.00000 0.00000 0.00000 0.00000 2.82814 D48 -1.28567 0.00000 0.00000 0.00000 0.00000 -1.28566 D49 0.71791 0.00000 0.00000 0.00000 0.00000 0.71791 D50 -1.20123 0.00000 0.00000 0.00000 0.00000 -1.20123 D51 0.96815 0.00000 0.00000 0.00000 0.00000 0.96815 D52 2.97173 0.00000 0.00000 0.00000 0.00000 2.97173 D53 0.05998 0.00000 0.00000 0.00000 0.00000 0.05998 D54 -3.07096 0.00000 0.00000 0.00000 0.00000 -3.07096 D55 -3.08977 0.00000 0.00000 0.00000 0.00000 -3.08978 D56 0.06247 0.00000 0.00000 0.00000 0.00000 0.06247 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D59 -3.13274 0.00000 0.00000 0.00000 0.00000 -3.13274 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 1.85588 0.00000 0.00000 0.00000 0.00000 1.85589 D62 -0.05927 0.00000 0.00000 0.00000 0.00000 -0.05927 D63 -2.79582 0.00000 0.00000 0.00000 0.00000 -2.79582 D64 -1.29655 0.00000 0.00000 0.00000 0.00000 -1.29655 D65 3.07149 0.00000 0.00000 0.00000 0.00000 3.07149 D66 0.33493 0.00000 0.00000 0.00000 0.00000 0.33493 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -1.87237 0.00000 0.00000 0.00000 0.00000 -1.87237 D69 1.69649 0.00000 0.00000 0.00000 0.00000 1.69650 D70 1.87238 0.00000 0.00000 0.00000 0.00000 1.87237 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -2.71432 0.00000 0.00000 0.00000 0.00000 -2.71432 D73 -1.69650 0.00000 0.00000 0.00000 0.00000 -1.69650 D74 2.71431 0.00000 0.00000 0.00000 0.00000 2.71431 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 -1.85589 0.00000 0.00000 0.00000 0.00000 -1.85589 D77 1.29655 0.00000 0.00000 0.00000 0.00000 1.29655 D78 0.05926 0.00000 0.00000 0.00000 0.00000 0.05927 D79 -3.07149 0.00000 0.00000 0.00000 0.00000 -3.07149 D80 2.79583 0.00000 0.00000 0.00000 0.00000 2.79582 D81 -0.33493 0.00000 0.00000 0.00000 0.00000 -0.33493 D82 -0.05998 0.00000 0.00000 0.00000 0.00000 -0.05998 D83 3.08978 0.00000 0.00000 0.00000 0.00000 3.08978 D84 3.07096 0.00000 0.00000 0.00000 0.00000 3.07096 D85 -0.06247 0.00000 0.00000 0.00000 0.00000 -0.06247 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.141799D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5218 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5218 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4092 -DE/DX = 0.0 ! ! R7 R(4,14) 2.1301 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0772 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4111 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0772 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4092 -DE/DX = 0.0 ! ! R12 R(8,15) 2.1301 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0772 -DE/DX = 0.0 ! ! R14 R(12,13) 1.5001 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3336 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0927 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4879 -DE/DX = 0.0 ! ! R18 R(13,23) 1.2144 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3962 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0937 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4879 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0937 -DE/DX = 0.0 ! ! R23 R(16,17) 1.5001 -DE/DX = 0.0 ! ! R24 R(16,22) 1.2144 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.8118 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.291 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.291 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.6807 -DE/DX = 0.0 ! ! A5 A(3,1,8) 115.6807 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.0641 -DE/DX = 0.0 ! ! A7 A(1,4,5) 122.6719 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.2258 -DE/DX = 0.0 ! ! A9 A(1,4,14) 90.5196 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.2393 -DE/DX = 0.0 ! ! A11 A(5,4,14) 100.4301 -DE/DX = 0.0 ! ! A12 A(6,4,14) 97.634 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.5957 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.718 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4583 -DE/DX = 0.0 ! ! A16 A(1,8,9) 122.6719 -DE/DX = 0.0 ! ! A17 A(1,8,10) 107.2259 -DE/DX = 0.0 ! ! A18 A(1,8,15) 90.5194 -DE/DX = 0.0 ! ! A19 A(9,8,10) 126.2393 -DE/DX = 0.0 ! ! A20 A(9,8,15) 100.43 -DE/DX = 0.0 ! ! A21 A(10,8,15) 97.6338 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.7179 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4583 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.5957 -DE/DX = 0.0 ! ! A25 A(13,12,17) 122.143 -DE/DX = 0.0 ! ! A26 A(13,12,18) 114.7284 -DE/DX = 0.0 ! ! A27 A(17,12,18) 123.1269 -DE/DX = 0.0 ! ! A28 A(12,13,14) 116.7453 -DE/DX = 0.0 ! ! A29 A(12,13,23) 120.8034 -DE/DX = 0.0 ! ! A30 A(14,13,23) 122.4483 -DE/DX = 0.0 ! ! A31 A(4,14,13) 97.8943 -DE/DX = 0.0 ! ! A32 A(4,14,15) 102.4616 -DE/DX = 0.0 ! ! A33 A(4,14,19) 89.8584 -DE/DX = 0.0 ! ! A34 A(13,14,15) 121.0207 -DE/DX = 0.0 ! ! A35 A(13,14,19) 114.5672 -DE/DX = 0.0 ! ! A36 A(15,14,19) 120.1375 -DE/DX = 0.0 ! ! A37 A(8,15,14) 102.4615 -DE/DX = 0.0 ! ! A38 A(8,15,16) 97.8943 -DE/DX = 0.0 ! ! A39 A(8,15,20) 89.8582 -DE/DX = 0.0 ! ! A40 A(14,15,16) 121.0208 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.1376 -DE/DX = 0.0 ! ! A42 A(16,15,20) 114.5673 -DE/DX = 0.0 ! ! A43 A(15,16,17) 116.7453 -DE/DX = 0.0 ! ! A44 A(15,16,22) 122.4484 -DE/DX = 0.0 ! ! A45 A(17,16,22) 120.8033 -DE/DX = 0.0 ! ! A46 A(12,17,16) 122.143 -DE/DX = 0.0 ! ! A47 A(12,17,21) 123.1269 -DE/DX = 0.0 ! ! A48 A(16,17,21) 114.7284 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -71.6226 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 87.4583 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -174.3839 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 48.3862 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -152.5329 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -54.375 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 172.6943 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -28.2247 -DE/DX = 0.0 ! ! D9 D(8,1,4,14) 69.9331 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 71.623 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -87.4583 -DE/DX = 0.0 ! ! D12 D(2,1,8,15) 174.3841 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -48.3858 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 152.5329 -DE/DX = 0.0 ! ! D15 D(3,1,8,15) 54.3753 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -172.6939 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) 28.2247 -DE/DX = 0.0 ! ! D18 D(4,1,8,15) -69.9329 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -166.3449 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 18.9101 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) -8.2235 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) 177.0316 -DE/DX = 0.0 ! ! D23 D(14,4,6,7) 100.724 -DE/DX = 0.0 ! ! D24 D(14,4,6,10) -74.021 -DE/DX = 0.0 ! ! D25 D(1,4,14,13) -162.9295 -DE/DX = 0.0 ! ! D26 D(1,4,14,15) -38.6331 -DE/DX = 0.0 ! ! D27 D(1,4,14,19) 82.2739 -DE/DX = 0.0 ! ! D28 D(5,4,14,13) 73.6631 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -162.0405 -DE/DX = 0.0 ! ! D30 D(5,4,14,19) -41.1335 -DE/DX = 0.0 ! ! D31 D(6,4,14,13) -55.4711 -DE/DX = 0.0 ! ! D32 D(6,4,14,15) 68.8253 -DE/DX = 0.0 ! ! D33 D(6,4,14,19) -170.2676 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0001 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) 174.7539 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) -174.7541 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) -18.91 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) 166.345 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) -177.0319 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 8.2231 -DE/DX = 0.0 ! ! D42 D(15,8,10,6) 74.0208 -DE/DX = 0.0 ! ! D43 D(15,8,10,11) -100.7242 -DE/DX = 0.0 ! ! D44 D(1,8,15,14) 38.633 -DE/DX = 0.0 ! ! D45 D(1,8,15,16) 162.9294 -DE/DX = 0.0 ! ! D46 D(1,8,15,20) -82.274 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 162.0404 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -73.6632 -DE/DX = 0.0 ! ! D49 D(9,8,15,20) 41.1334 -DE/DX = 0.0 ! ! D50 D(10,8,15,14) -68.8255 -DE/DX = 0.0 ! ! D51 D(10,8,15,16) 55.4709 -DE/DX = 0.0 ! ! D52 D(10,8,15,20) 170.2675 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) 3.4369 -DE/DX = 0.0 ! ! D54 D(17,12,13,23) -175.953 -DE/DX = 0.0 ! ! D55 D(18,12,13,14) -177.031 -DE/DX = 0.0 ! ! D56 D(18,12,13,23) 3.5791 -DE/DX = 0.0 ! ! D57 D(13,12,17,16) 0.0 -DE/DX = 0.0 ! ! D58 D(13,12,17,21) 179.4925 -DE/DX = 0.0 ! ! D59 D(18,12,17,16) -179.4925 -DE/DX = 0.0 ! ! D60 D(18,12,17,21) 0.0 -DE/DX = 0.0 ! ! D61 D(12,13,14,4) 106.3344 -DE/DX = 0.0 ! ! D62 D(12,13,14,15) -3.3958 -DE/DX = 0.0 ! ! D63 D(12,13,14,19) -160.1888 -DE/DX = 0.0 ! ! D64 D(23,13,14,4) -74.2867 -DE/DX = 0.0 ! ! D65 D(23,13,14,15) 175.9832 -DE/DX = 0.0 ! ! D66 D(23,13,14,19) 19.1902 -DE/DX = 0.0 ! ! D67 D(4,14,15,8) 0.0001 -DE/DX = 0.0 ! ! D68 D(4,14,15,16) -107.279 -DE/DX = 0.0 ! ! D69 D(4,14,15,20) 97.202 -DE/DX = 0.0 ! ! D70 D(13,14,15,8) 107.2793 -DE/DX = 0.0 ! ! D71 D(13,14,15,16) 0.0002 -DE/DX = 0.0 ! ! D72 D(13,14,15,20) -155.5188 -DE/DX = 0.0 ! ! D73 D(19,14,15,8) -97.2022 -DE/DX = 0.0 ! ! D74 D(19,14,15,16) 155.5187 -DE/DX = 0.0 ! ! D75 D(19,14,15,20) -0.0003 -DE/DX = 0.0 ! ! D76 D(8,15,16,17) -106.3345 -DE/DX = 0.0 ! ! D77 D(8,15,16,22) 74.2866 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) 3.3955 -DE/DX = 0.0 ! ! D79 D(14,15,16,22) -175.9834 -DE/DX = 0.0 ! ! D80 D(20,15,16,17) 160.189 -DE/DX = 0.0 ! ! D81 D(20,15,16,22) -19.19 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -3.4368 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 177.0311 -DE/DX = 0.0 ! ! D84 D(22,16,17,12) 175.953 -DE/DX = 0.0 ! ! 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0000001|||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 16:22:13 2016.