Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6680. 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 08-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81592 0.68978 1.48572 C -0.81598 -0.68983 1.48571 H -0.47847 1.24904 2.35542 H -0.47858 -1.24913 2.3554 C 0.71261 0.71683 -0.87211 C 0.71263 -0.71681 -0.87217 C -2.08083 0.77899 -0.69197 H -3.06632 1.143 -0.37179 H -1.93291 1.1722 -1.70641 C -2.08089 -0.7789 -0.692 H -1.93295 -1.17209 -1.70645 H -3.06642 -1.14284 -0.37188 C -1.02776 1.35016 0.24494 H -0.92168 2.4338 0.22024 C -1.0279 -1.35018 0.24494 H -0.92188 -2.43382 0.2202 O 1.85742 1.14507 -0.20704 C 2.46515 -0.00003 0.37482 H 3.53799 -0.00002 0.14308 H 2.31017 -0.00008 1.46121 O 1.85742 -1.14509 -0.20713 H 0.49287 1.29257 -1.76647 H 0.49284 -1.2925 -1.76655 Add virtual bond connecting atoms C13 and C5 Dist= 4.09D+00. Add virtual bond connecting atoms C15 and C6 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4214 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0877 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.4214 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4336 calculate D2E/DX2 analytically ! ! R7 R(5,13) 2.1628 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.3915 calculate D2E/DX2 analytically ! ! R9 R(5,22) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.163 calculate D2E/DX2 analytically ! ! R11 R(6,21) 1.3915 calculate D2E/DX2 analytically ! ! R12 R(6,23) 1.0861 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.098 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.5579 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.5209 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.098 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.5208 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.421 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0976 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0974 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.421 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9439 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 117.6823 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 120.3533 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.9436 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 117.6831 calculate D2E/DX2 analytically ! ! A6 A(4,2,15) 120.3531 calculate D2E/DX2 analytically ! ! A7 A(6,5,13) 107.0294 calculate D2E/DX2 analytically ! ! A8 A(6,5,17) 107.9244 calculate D2E/DX2 analytically ! ! A9 A(6,5,22) 122.0089 calculate D2E/DX2 analytically ! ! A10 A(13,5,17) 108.9684 calculate D2E/DX2 analytically ! ! A11 A(13,5,22) 96.1581 calculate D2E/DX2 analytically ! ! A12 A(17,5,22) 113.3835 calculate D2E/DX2 analytically ! ! A13 A(5,6,15) 107.025 calculate D2E/DX2 analytically ! ! A14 A(5,6,21) 107.9256 calculate D2E/DX2 analytically ! ! A15 A(5,6,23) 122.0114 calculate D2E/DX2 analytically ! ! A16 A(15,6,21) 108.9689 calculate D2E/DX2 analytically ! ! A17 A(15,6,23) 96.156 calculate D2E/DX2 analytically ! ! A18 A(21,6,23) 113.3846 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 105.7561 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 109.3541 calculate D2E/DX2 analytically ! ! A21 A(8,7,13) 108.4967 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 110.9838 calculate D2E/DX2 analytically ! ! A23 A(9,7,13) 109.9613 calculate D2E/DX2 analytically ! ! A24 A(10,7,13) 112.0611 calculate D2E/DX2 analytically ! ! A25 A(7,10,11) 110.9839 calculate D2E/DX2 analytically ! ! A26 A(7,10,12) 109.3539 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 112.0611 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 105.7557 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 109.9613 calculate D2E/DX2 analytically ! ! A30 A(12,10,15) 108.497 calculate D2E/DX2 analytically ! ! A31 A(1,13,5) 101.2373 calculate D2E/DX2 analytically ! ! A32 A(1,13,7) 117.8043 calculate D2E/DX2 analytically ! ! A33 A(1,13,14) 117.8745 calculate D2E/DX2 analytically ! ! A34 A(5,13,7) 97.4135 calculate D2E/DX2 analytically ! ! A35 A(5,13,14) 101.6114 calculate D2E/DX2 analytically ! ! A36 A(7,13,14) 115.2865 calculate D2E/DX2 analytically ! ! A37 A(2,15,6) 101.2338 calculate D2E/DX2 analytically ! ! A38 A(2,15,10) 117.8058 calculate D2E/DX2 analytically ! ! A39 A(2,15,16) 117.8755 calculate D2E/DX2 analytically ! ! A40 A(6,15,10) 97.4102 calculate D2E/DX2 analytically ! ! A41 A(6,15,16) 101.6123 calculate D2E/DX2 analytically ! ! A42 A(10,15,16) 115.2875 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 107.4317 calculate D2E/DX2 analytically ! ! A44 A(17,18,19) 109.3649 calculate D2E/DX2 analytically ! ! A45 A(17,18,20) 110.1825 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 107.3838 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 110.3078 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 109.3647 calculate D2E/DX2 analytically ! ! A49 A(20,18,21) 110.1819 calculate D2E/DX2 analytically ! ! A50 A(6,21,18) 107.4315 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,15) -168.4859 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,4) 168.4842 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,15) -0.0017 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,5) -63.8105 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,7) 40.8739 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -173.5184 calculate D2E/DX2 analytically ! ! D8 D(3,1,13,5) 104.7448 calculate D2E/DX2 analytically ! ! D9 D(3,1,13,7) -150.5708 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,14) -4.9631 calculate D2E/DX2 analytically ! ! D11 D(1,2,15,6) 63.8087 calculate D2E/DX2 analytically ! ! D12 D(1,2,15,10) -40.8702 calculate D2E/DX2 analytically ! ! D13 D(1,2,15,16) 173.5158 calculate D2E/DX2 analytically ! ! D14 D(4,2,15,6) -104.7483 calculate D2E/DX2 analytically ! ! D15 D(4,2,15,10) 150.5728 calculate D2E/DX2 analytically ! ! D16 D(4,2,15,16) 4.9589 calculate D2E/DX2 analytically ! ! D17 D(13,5,6,15) 0.0 calculate D2E/DX2 analytically ! ! D18 D(13,5,6,21) -117.1518 calculate D2E/DX2 analytically ! ! D19 D(13,5,6,23) 108.8861 calculate D2E/DX2 analytically ! ! D20 D(17,5,6,15) 117.153 calculate D2E/DX2 analytically ! ! D21 D(17,5,6,21) 0.0012 calculate D2E/DX2 analytically ! ! D22 D(17,5,6,23) -133.9609 calculate D2E/DX2 analytically ! ! D23 D(22,5,6,15) -108.8907 calculate D2E/DX2 analytically ! ! D24 D(22,5,6,21) 133.9574 calculate D2E/DX2 analytically ! ! D25 D(22,5,6,23) -0.0047 calculate D2E/DX2 analytically ! ! D26 D(6,5,13,1) 56.2066 calculate D2E/DX2 analytically ! ! D27 D(6,5,13,7) -64.1534 calculate D2E/DX2 analytically ! ! D28 D(6,5,13,14) 178.0405 calculate D2E/DX2 analytically ! ! D29 D(17,5,13,1) -60.2572 calculate D2E/DX2 analytically ! ! D30 D(17,5,13,7) 179.3828 calculate D2E/DX2 analytically ! ! D31 D(17,5,13,14) 61.5767 calculate D2E/DX2 analytically ! ! D32 D(22,5,13,1) -177.5922 calculate D2E/DX2 analytically ! ! D33 D(22,5,13,7) 62.0478 calculate D2E/DX2 analytically ! ! D34 D(22,5,13,14) -55.7584 calculate D2E/DX2 analytically ! ! D35 D(6,5,17,18) -8.3939 calculate D2E/DX2 analytically ! ! D36 D(13,5,17,18) 107.4967 calculate D2E/DX2 analytically ! ! D37 D(22,5,17,18) -146.708 calculate D2E/DX2 analytically ! ! D38 D(5,6,15,2) -56.2062 calculate D2E/DX2 analytically ! ! D39 D(5,6,15,10) 64.1534 calculate D2E/DX2 analytically ! ! D40 D(5,6,15,16) -178.0402 calculate D2E/DX2 analytically ! ! D41 D(21,6,15,2) 60.2569 calculate D2E/DX2 analytically ! ! D42 D(21,6,15,10) -179.3835 calculate D2E/DX2 analytically ! ! D43 D(21,6,15,16) -61.5771 calculate D2E/DX2 analytically ! ! D44 D(23,6,15,2) 177.5924 calculate D2E/DX2 analytically ! ! D45 D(23,6,15,10) -62.0479 calculate D2E/DX2 analytically ! ! D46 D(23,6,15,16) 55.7584 calculate D2E/DX2 analytically ! ! D47 D(5,6,21,18) 8.392 calculate D2E/DX2 analytically ! ! D48 D(15,6,21,18) -107.4942 calculate D2E/DX2 analytically ! ! D49 D(23,6,21,18) 146.7121 calculate D2E/DX2 analytically ! ! D50 D(8,7,10,11) 116.296 calculate D2E/DX2 analytically ! ! D51 D(8,7,10,12) 0.0029 calculate D2E/DX2 analytically ! ! D52 D(8,7,10,15) -120.3399 calculate D2E/DX2 analytically ! ! D53 D(9,7,10,11) 0.0025 calculate D2E/DX2 analytically ! ! D54 D(9,7,10,12) -116.2906 calculate D2E/DX2 analytically ! ! D55 D(9,7,10,15) 123.3666 calculate D2E/DX2 analytically ! ! D56 D(13,7,10,11) -123.3615 calculate D2E/DX2 analytically ! ! D57 D(13,7,10,12) 120.3455 calculate D2E/DX2 analytically ! ! D58 D(13,7,10,15) 0.0026 calculate D2E/DX2 analytically ! ! D59 D(8,7,13,1) 82.1371 calculate D2E/DX2 analytically ! ! D60 D(8,7,13,5) -170.9581 calculate D2E/DX2 analytically ! ! D61 D(8,7,13,14) -64.3426 calculate D2E/DX2 analytically ! ! D62 D(9,7,13,1) -162.6401 calculate D2E/DX2 analytically ! ! D63 D(9,7,13,5) -55.7354 calculate D2E/DX2 analytically ! ! D64 D(9,7,13,14) 50.8801 calculate D2E/DX2 analytically ! ! D65 D(10,7,13,1) -38.7027 calculate D2E/DX2 analytically ! ! D66 D(10,7,13,5) 68.202 calculate D2E/DX2 analytically ! ! D67 D(10,7,13,14) 174.8175 calculate D2E/DX2 analytically ! ! D68 D(7,10,15,2) 38.698 calculate D2E/DX2 analytically ! ! D69 D(7,10,15,6) -68.2012 calculate D2E/DX2 analytically ! ! D70 D(7,10,15,16) -174.8162 calculate D2E/DX2 analytically ! ! D71 D(11,10,15,2) 162.6355 calculate D2E/DX2 analytically ! ! D72 D(11,10,15,6) 55.7364 calculate D2E/DX2 analytically ! ! D73 D(11,10,15,16) -50.8786 calculate D2E/DX2 analytically ! ! D74 D(12,10,15,2) -82.1419 calculate D2E/DX2 analytically ! ! D75 D(12,10,15,6) 170.959 calculate D2E/DX2 analytically ! ! D76 D(12,10,15,16) 64.344 calculate D2E/DX2 analytically ! ! D77 D(5,17,18,19) 132.1404 calculate D2E/DX2 analytically ! ! D78 D(5,17,18,20) -106.4513 calculate D2E/DX2 analytically ! ! D79 D(5,17,18,21) 13.5647 calculate D2E/DX2 analytically ! ! D80 D(17,18,21,6) -13.564 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,6) -132.1398 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,6) 106.4524 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -0.815924 0.689781 1.485721 2 6 0 -0.815981 -0.689830 1.485707 3 1 0 -0.478474 1.249035 2.355424 4 1 0 -0.478575 -1.249126 2.355402 5 6 0 0.712609 0.716830 -0.872105 6 6 0 0.712630 -0.716805 -0.872170 7 6 0 -2.080830 0.778992 -0.691970 8 1 0 -3.066319 1.142996 -0.371792 9 1 0 -1.932905 1.172200 -1.706410 10 6 0 -2.080887 -0.778901 -0.691998 11 1 0 -1.932947 -1.172085 -1.706445 12 1 0 -3.066421 -1.142841 -0.371883 13 6 0 -1.027756 1.350162 0.244940 14 1 0 -0.921681 2.433795 0.220241 15 6 0 -1.027902 -1.350181 0.244936 16 1 0 -0.921877 -2.433818 0.220198 17 8 0 1.857417 1.145069 -0.207035 18 6 0 2.465147 -0.000032 0.374821 19 1 0 3.537994 -0.000024 0.143078 20 1 0 2.310169 -0.000082 1.461210 21 8 0 1.857418 -1.145094 -0.207127 22 1 0 0.492868 1.292565 -1.766473 23 1 0 0.492840 -1.292504 -1.766545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379611 0.000000 3 H 1.087668 2.151631 0.000000 4 H 2.151630 1.087669 2.498161 0.000000 5 C 2.810069 3.142381 3.481216 3.962411 0.000000 6 C 3.142389 2.810154 3.962401 3.481315 1.433635 7 C 2.519977 2.915400 3.474924 3.995868 2.799931 8 H 2.952971 3.445805 3.761103 4.456036 3.835652 9 H 3.416149 3.860607 4.315063 4.947344 2.811080 10 C 2.915410 2.519984 3.995877 3.474933 3.173841 11 H 3.860597 3.416141 4.947332 4.315059 3.356053 12 H 3.445857 2.953022 4.456091 3.761160 4.241423 13 C 1.421448 2.397065 2.183135 3.392926 2.162815 14 H 2.157362 3.371885 2.481752 4.280089 2.609999 15 C 2.397066 1.421438 3.392927 2.183126 2.923986 16 H 3.371890 2.157364 4.280094 2.481755 3.713658 17 O 3.196789 3.657771 3.468918 4.213681 1.391507 18 C 3.532049 3.532094 3.761364 3.761441 2.267180 19 H 4.608158 4.608208 4.752540 4.752627 3.086629 20 H 3.201401 3.201432 3.183778 3.183832 2.917279 21 O 3.657767 3.196876 4.213658 3.469040 2.284632 22 H 3.557113 4.027363 4.235025 4.939003 1.086117 23 H 4.027350 3.557158 4.938978 4.235089 2.210372 6 7 8 9 10 6 C 0.000000 7 C 3.173846 0.000000 8 H 4.241426 1.098272 0.000000 9 H 3.356062 1.097990 1.751195 0.000000 10 C 2.800010 1.557893 2.183414 2.204025 0.000000 11 H 2.811116 2.204026 2.902659 2.344285 1.097990 12 H 3.835755 2.183412 2.285837 2.902626 1.098273 13 C 2.923907 1.520855 2.139863 2.158410 2.553399 14 H 3.713572 2.216783 2.572185 2.515190 3.535160 15 C 2.162994 2.553395 3.278937 3.314994 1.520850 16 H 2.610175 3.535162 4.212206 4.211575 2.216790 17 O 2.284626 3.984842 4.926492 4.076199 4.409885 18 C 2.267171 4.734008 5.697461 5.004849 4.734043 19 H 3.086614 5.733703 6.722242 5.892830 5.733744 20 H 2.917274 4.952173 5.794234 5.423259 4.952195 21 O 1.391493 4.409873 5.431911 4.688736 3.984902 22 H 2.210349 2.835884 3.825613 2.429500 3.474145 23 H 1.086114 3.474131 4.532616 3.458702 2.835932 11 12 13 14 15 11 H 0.000000 12 H 1.751192 0.000000 13 C 3.314967 3.278977 0.000000 14 H 4.211549 4.212226 1.089092 0.000000 15 C 2.158405 2.139863 2.700343 3.785547 0.000000 16 H 2.515191 2.572207 3.785542 4.867613 1.089092 17 O 4.688741 5.431932 2.927553 3.093019 3.841304 18 C 5.004858 5.697528 3.747034 4.173489 3.747154 19 H 5.892848 6.722315 4.762295 5.081154 4.762426 20 H 5.423252 5.794294 3.800555 4.231857 3.800633 21 O 4.076218 4.926595 3.841210 4.551316 2.927711 22 H 3.458711 4.532618 2.522181 2.692654 3.652754 23 H 2.429518 3.825679 3.652666 4.453481 2.522308 16 17 18 19 20 16 H 0.000000 17 O 4.551421 0.000000 18 C 4.173626 1.420967 0.000000 19 H 5.081314 2.063530 1.097591 0.000000 20 H 4.231938 2.073499 1.097387 1.801396 0.000000 21 O 3.093202 2.290163 1.420973 2.063532 2.073496 22 H 4.453571 2.077401 3.185252 3.819681 3.923195 23 H 2.692800 3.199360 3.185267 3.819703 3.923193 21 22 23 21 O 0.000000 22 H 3.199334 0.000000 23 H 2.077399 2.585069 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815924 -0.689781 1.485721 2 6 0 0.815981 0.689830 1.485707 3 1 0 0.478474 -1.249035 2.355424 4 1 0 0.478575 1.249126 2.355402 5 6 0 -0.712609 -0.716830 -0.872105 6 6 0 -0.712630 0.716805 -0.872170 7 6 0 2.080830 -0.778992 -0.691970 8 1 0 3.066319 -1.142996 -0.371792 9 1 0 1.932905 -1.172200 -1.706410 10 6 0 2.080887 0.778901 -0.691998 11 1 0 1.932947 1.172085 -1.706445 12 1 0 3.066421 1.142841 -0.371883 13 6 0 1.027756 -1.350162 0.244940 14 1 0 0.921681 -2.433795 0.220241 15 6 0 1.027902 1.350181 0.244936 16 1 0 0.921877 2.433818 0.220198 17 8 0 -1.857417 -1.145069 -0.207035 18 6 0 -2.465147 0.000032 0.374821 19 1 0 -3.537994 0.000024 0.143078 20 1 0 -2.310169 0.000082 1.461210 21 8 0 -1.857418 1.145094 -0.207127 22 1 0 -0.492868 -1.292565 -1.766473 23 1 0 -0.492840 1.292504 -1.766545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384062 1.0092500 0.9432979 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.541872661700 -1.303496981319 2.807605776832 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.541872661700 -1.303496981319 2.807605776832 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.541872661700 -1.303496981319 2.807605776832 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.541872661700 -1.303496981319 2.807605776832 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.541980310094 1.303589978601 2.807579320666 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.541980310094 1.303589978601 2.807579320666 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.541980310094 1.303589978601 2.807579320666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.541980310094 1.303589978601 2.807579320666 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.904184604911 -2.360333896182 4.451106263781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.904184604911 -2.360333896182 4.451106263781 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.904375347746 2.360506229679 4.451064689806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.904375347746 2.360506229679 4.451064689806 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.346636092084 -1.354612256607 -1.648039632166 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.346636092084 -1.354612256607 -1.648039632166 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.346636092084 -1.354612256607 -1.648039632166 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.346636092084 -1.354612256607 -1.648039632166 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.346675844913 1.354565267911 -1.648162464364 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -1.346675844913 1.354565267911 -1.648162464364 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -1.346675844913 1.354565267911 -1.648162464364 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.346675844913 1.354565267911 -1.648162464364 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.932198589812 -1.472081278850 -1.307633815218 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.932198589812 -1.472081278850 -1.307633815218 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.932198589812 -1.472081278850 -1.307633815218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.932198589812 -1.472081278850 -1.307633815218 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.794502924196 -2.159949102983 -0.702585081443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 5.794502924196 -2.159949102983 -0.702585081443 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.652660870414 -2.215136719186 -3.224647593463 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.652660870414 -2.215136719186 -3.224647593463 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.932306229677 1.471909835492 -1.307686727550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.932306229677 1.471909835492 -1.307686727550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.932306229677 1.471909835492 -1.307686727550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.932306229677 1.471909835492 -1.307686727550 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.652740126769 2.214919908247 -3.224713733877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.652740126769 2.214919908247 -3.224713733877 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.794695566914 2.159656811439 -0.702757046521 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.794695566914 2.159656811439 -0.702757046521 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.942177159472 -2.551436204546 0.462869495944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.942177159472 -2.551436204546 0.462869495944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.942177159472 -2.551436204546 0.462869495944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.942177159472 -2.551436204546 0.462869495944 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 1.741724511764 -4.599205808178 0.416195150187 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 1.741724511764 -4.599205808178 0.416195150187 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 1.942452930312 2.551472530315 0.462861937039 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 1.942452930312 2.551472530315 0.462861937039 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 1.942452930312 2.551472530315 0.462861937039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 1.942452930312 2.551472530315 0.462861937039 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 1.742094665235 4.599249682705 0.416113891964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 1.742094665235 4.599249682705 0.416113891964 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.510009666335 -2.163866740792 -0.391239472967 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.510009666335 -2.163866740792 -0.391239472967 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.510009666335 -2.163866740792 -0.391239472967 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.510009666335 -2.163866740792 -0.391239472967 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -4.658452983851 0.000060514629 0.708309015809 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -4.658452983851 0.000060514629 0.708309015809 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -4.658452983851 0.000060514629 0.708309015809 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -4.658452983851 0.000060514629 0.708309015809 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -6.685839996339 0.000045345499 0.270378212596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -6.685839996339 0.000045345499 0.270378212596 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -4.365587007232 0.000155008350 2.761286699588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -4.365587007232 0.000155008350 2.761286699588 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.510011665615 2.163914128876 -0.391413327772 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -3.510011665615 2.163914128876 -0.391413327772 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -3.510011665615 2.163914128876 -0.391413327772 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.510011665615 2.163914128876 -0.391413327772 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.931385754376 -2.442593721213 -3.338150214182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.931385754376 -2.442593721213 -3.338150214182 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.931332965706 2.442478723401 -3.338286274464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.931332965706 2.442478723401 -3.338286274464 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1058852844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.20D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.496682775 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-02 4.08D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.27D-07 9.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.86D-10 3.79D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.87D-13 1.10D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.24D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16947 -19.16946 -10.28559 -10.24581 -10.24539 Alpha occ. eigenvalues -- -10.19170 -10.19168 -10.18513 -10.18495 -10.17131 Alpha occ. eigenvalues -- -10.17068 -1.10182 -1.00837 -0.83214 -0.76125 Alpha occ. eigenvalues -- -0.73695 -0.72728 -0.63861 -0.61122 -0.60156 Alpha occ. eigenvalues -- -0.58871 -0.52777 -0.50125 -0.49390 -0.47512 Alpha occ. eigenvalues -- -0.45750 -0.44552 -0.42861 -0.40550 -0.39344 Alpha occ. eigenvalues -- -0.39210 -0.38480 -0.36709 -0.35004 -0.34294 Alpha occ. eigenvalues -- -0.33583 -0.31978 -0.31740 -0.27954 -0.20468 Alpha occ. eigenvalues -- -0.19036 Alpha virt. eigenvalues -- 0.00726 0.00833 0.08161 0.10908 0.11202 Alpha virt. eigenvalues -- 0.11857 0.13018 0.13852 0.14193 0.15240 Alpha virt. eigenvalues -- 0.16906 0.17041 0.17774 0.18348 0.19813 Alpha virt. eigenvalues -- 0.20002 0.20865 0.23491 0.24530 0.24787 Alpha virt. eigenvalues -- 0.29146 0.31102 0.31839 0.35334 0.42561 Alpha virt. eigenvalues -- 0.45613 0.48038 0.49151 0.50679 0.52353 Alpha virt. eigenvalues -- 0.53544 0.53836 0.56406 0.57612 0.57911 Alpha virt. eigenvalues -- 0.58487 0.60340 0.61145 0.64322 0.64962 Alpha virt. eigenvalues -- 0.67952 0.70666 0.72718 0.73482 0.75820 Alpha virt. eigenvalues -- 0.78695 0.80241 0.80645 0.83470 0.84154 Alpha virt. eigenvalues -- 0.84408 0.85071 0.85587 0.86097 0.86978 Alpha virt. eigenvalues -- 0.88252 0.88625 0.88786 0.89736 0.92740 Alpha virt. eigenvalues -- 0.94934 0.95627 0.96531 1.00758 1.02794 Alpha virt. eigenvalues -- 1.03306 1.06255 1.11721 1.12001 1.15240 Alpha virt. eigenvalues -- 1.15788 1.20984 1.21895 1.23047 1.24386 Alpha virt. eigenvalues -- 1.29140 1.36415 1.42225 1.44683 1.46660 Alpha virt. eigenvalues -- 1.47168 1.49013 1.53917 1.54300 1.60881 Alpha virt. eigenvalues -- 1.61216 1.69349 1.70113 1.73691 1.76418 Alpha virt. eigenvalues -- 1.76598 1.76969 1.85386 1.86169 1.86783 Alpha virt. eigenvalues -- 1.91622 1.94382 1.96751 1.98292 1.98441 Alpha virt. eigenvalues -- 1.99178 2.01223 2.02576 2.05256 2.08589 Alpha virt. eigenvalues -- 2.12418 2.13553 2.17135 2.17297 2.25882 Alpha virt. eigenvalues -- 2.26100 2.28018 2.28664 2.29481 2.33333 Alpha virt. eigenvalues -- 2.36626 2.39839 2.42336 2.45665 2.45682 Alpha virt. eigenvalues -- 2.48038 2.51733 2.54687 2.57222 2.60072 Alpha virt. eigenvalues -- 2.62181 2.66567 2.67708 2.68716 2.73571 Alpha virt. eigenvalues -- 2.78076 2.78120 2.83621 2.89577 2.92366 Alpha virt. eigenvalues -- 3.07734 3.10305 4.00849 4.12222 4.12563 Alpha virt. eigenvalues -- 4.25710 4.27859 4.37054 4.37545 4.45540 Alpha virt. eigenvalues -- 4.52400 4.62868 4.88298 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16947 -19.16946 -10.28559 -10.24581 -10.24539 1 1 C 1S -0.00001 0.00000 -0.00002 -0.00012 -0.00013 2 2S -0.00002 -0.00003 -0.00005 -0.00015 -0.00031 3 2PX 0.00002 -0.00002 0.00004 0.00007 0.00004 4 2PY -0.00001 -0.00002 -0.00001 -0.00003 0.00003 5 2PZ 0.00000 -0.00001 -0.00003 0.00014 0.00015 6 3S 0.00039 0.00005 0.00077 -0.00010 0.00078 7 3PX -0.00003 0.00000 -0.00001 -0.00002 -0.00020 8 3PY 0.00007 -0.00007 -0.00017 0.00023 0.00114 9 3PZ -0.00014 -0.00001 -0.00024 -0.00005 0.00029 10 4XX -0.00003 0.00001 -0.00005 -0.00011 -0.00015 11 4YY -0.00001 0.00001 -0.00002 -0.00010 -0.00013 12 4ZZ -0.00001 0.00000 0.00001 -0.00013 -0.00013 13 4XY -0.00001 0.00000 0.00001 -0.00005 -0.00007 14 4XZ 0.00000 0.00001 -0.00001 0.00002 0.00002 15 4YZ 0.00000 0.00001 0.00001 0.00004 -0.00001 16 2 C 1S 0.00000 -0.00001 -0.00002 -0.00012 0.00013 17 2S -0.00001 -0.00004 -0.00005 -0.00015 0.00031 18 2PX -0.00003 0.00000 0.00004 0.00007 -0.00004 19 2PY 0.00001 0.00002 0.00001 0.00003 0.00003 20 2PZ 0.00000 0.00000 -0.00003 0.00014 -0.00015 21 3S -0.00021 0.00033 0.00077 -0.00010 -0.00078 22 3PX 0.00002 -0.00002 -0.00001 -0.00002 0.00020 23 3PY 0.00010 -0.00001 0.00017 -0.00023 0.00114 24 3PZ 0.00008 -0.00012 -0.00024 -0.00005 -0.00029 25 4XX 0.00003 -0.00002 -0.00005 -0.00011 0.00015 26 4YY 0.00002 0.00000 -0.00002 -0.00010 0.00013 27 4ZZ 0.00001 -0.00001 0.00001 -0.00013 0.00013 28 4XY -0.00001 0.00000 -0.00001 0.00005 -0.00007 29 4XZ 0.00001 0.00001 -0.00001 0.00002 -0.00002 30 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00001 31 3 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 32 2S 0.00001 0.00000 -0.00011 -0.00004 -0.00001 33 4 H 1S 0.00000 0.00000 -0.00001 0.00007 0.00000 34 2S -0.00001 0.00001 -0.00011 -0.00004 0.00001 35 5 C 1S -0.00001 0.00001 -0.00015 0.70198 0.70253 36 2S -0.00007 0.00031 -0.00039 0.03455 0.03542 37 2PX 0.00014 -0.00026 -0.00006 -0.00047 -0.00040 38 2PY 0.00004 -0.00015 -0.00015 -0.00018 0.00008 39 2PZ -0.00010 0.00016 0.00000 0.00046 0.00047 40 3S 0.00116 -0.00206 0.00102 -0.00764 -0.01853 41 3PX -0.00090 0.00104 -0.00076 -0.00013 -0.00021 42 3PY -0.00013 0.00059 0.00052 0.00053 -0.00412 43 3PZ 0.00073 -0.00062 0.00082 -0.00063 -0.00174 44 4XX -0.00008 0.00010 0.00010 -0.00626 -0.00598 45 4YY -0.00013 0.00005 -0.00004 -0.00644 -0.00582 46 4ZZ -0.00005 0.00002 -0.00005 -0.00624 -0.00598 47 4XY -0.00001 0.00008 -0.00004 0.00011 0.00001 48 4XZ 0.00002 -0.00005 -0.00017 -0.00021 -0.00021 49 4YZ 0.00000 -0.00006 0.00000 0.00007 0.00000 50 6 C 1S 0.00001 -0.00001 -0.00015 0.70224 -0.70227 51 2S 0.00028 0.00015 -0.00039 0.03456 -0.03541 52 2PX -0.00029 -0.00006 -0.00006 -0.00047 0.00040 53 2PY 0.00014 0.00007 0.00015 0.00018 0.00008 54 2PZ 0.00019 0.00002 0.00000 0.00046 -0.00047 55 3S -0.00232 -0.00043 0.00102 -0.00764 0.01852 56 3PX 0.00137 -0.00002 -0.00076 -0.00013 0.00021 57 3PY -0.00053 -0.00028 -0.00052 -0.00053 -0.00412 58 3PZ -0.00094 0.00016 0.00082 -0.00063 0.00174 59 4XX 0.00012 0.00000 0.00010 -0.00626 0.00598 60 4YY 0.00012 -0.00006 -0.00004 -0.00645 0.00582 61 4ZZ 0.00005 -0.00002 -0.00005 -0.00625 0.00597 62 4XY -0.00007 -0.00004 0.00004 -0.00011 0.00001 63 4XZ -0.00005 -0.00001 -0.00017 -0.00021 0.00021 64 4YZ 0.00004 0.00004 0.00000 -0.00007 0.00000 65 7 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00007 66 2S -0.00007 0.00012 -0.00005 -0.00011 -0.00015 67 2PX 0.00002 -0.00003 0.00003 0.00013 0.00014 68 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 69 2PZ 0.00001 -0.00002 0.00001 0.00005 0.00000 70 3S 0.00054 -0.00073 0.00013 0.00035 0.00010 71 3PX -0.00033 0.00041 -0.00023 -0.00035 -0.00053 72 3PY 0.00017 0.00000 0.00015 -0.00008 -0.00013 73 3PZ 0.00001 -0.00006 0.00008 -0.00024 -0.00044 74 4XX -0.00001 0.00002 -0.00001 -0.00005 -0.00006 75 4YY -0.00001 0.00003 -0.00003 -0.00006 -0.00006 76 4ZZ -0.00001 0.00003 -0.00002 -0.00003 -0.00005 77 4XY -0.00001 -0.00002 0.00000 0.00004 -0.00001 78 4XZ -0.00001 0.00002 -0.00002 0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00001 -0.00003 -0.00005 80 8 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 81 2S 0.00009 -0.00010 0.00009 0.00033 0.00040 82 9 H 1S -0.00005 0.00006 -0.00002 -0.00004 -0.00007 83 2S 0.00000 0.00001 0.00005 -0.00033 -0.00031 84 10 C 1S 0.00003 0.00001 -0.00002 -0.00007 0.00007 85 2S 0.00014 0.00002 -0.00005 -0.00011 0.00015 86 2PX -0.00003 0.00000 0.00003 0.00013 -0.00014 87 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 88 2PZ -0.00002 0.00000 0.00001 0.00005 0.00000 89 3S -0.00090 -0.00005 0.00013 0.00035 -0.00010 90 3PX 0.00053 0.00001 -0.00023 -0.00035 0.00053 91 3PY 0.00012 -0.00013 -0.00015 0.00008 -0.00013 92 3PZ -0.00006 -0.00003 0.00008 -0.00024 0.00044 93 4XX 0.00002 0.00000 -0.00001 -0.00005 0.00006 94 4YY 0.00003 0.00002 -0.00003 -0.00006 0.00006 95 4ZZ 0.00003 0.00001 -0.00002 -0.00003 0.00005 96 4XY 0.00001 0.00002 0.00000 -0.00004 -0.00001 97 4XZ 0.00002 0.00001 -0.00002 0.00001 0.00000 98 4YZ 0.00000 0.00000 -0.00001 0.00003 -0.00005 99 11 H 1S 0.00008 0.00001 -0.00002 -0.00004 0.00007 100 2S 0.00000 0.00001 0.00005 -0.00033 0.00031 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 102 2S -0.00013 0.00000 0.00009 0.00033 -0.00040 103 13 C 1S 0.00001 -0.00001 0.00004 -0.00005 -0.00014 104 2S 0.00007 -0.00009 0.00012 -0.00042 -0.00085 105 2PX 0.00000 -0.00004 -0.00002 0.00006 -0.00001 106 2PY 0.00000 0.00000 0.00004 -0.00006 -0.00010 107 2PZ 0.00000 0.00002 0.00002 -0.00003 -0.00010 108 3S -0.00050 0.00049 -0.00083 0.00175 0.00364 109 3PX 0.00004 0.00016 0.00015 -0.00108 -0.00131 110 3PY -0.00021 0.00011 -0.00049 0.00031 0.00111 111 3PZ 0.00000 -0.00035 -0.00035 -0.00003 0.00024 112 4XX -0.00002 0.00005 0.00003 -0.00004 -0.00007 113 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00025 114 4ZZ 0.00000 0.00001 0.00003 -0.00013 -0.00018 115 4XY 0.00000 0.00002 0.00003 -0.00009 -0.00014 116 4XZ 0.00001 0.00000 0.00002 0.00009 0.00012 117 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00002 118 14 H 1S 0.00000 -0.00001 0.00000 -0.00010 -0.00010 119 2S -0.00003 0.00000 -0.00014 -0.00008 -0.00008 120 15 C 1S -0.00001 0.00000 0.00004 -0.00005 0.00014 121 2S -0.00011 0.00000 0.00012 -0.00042 0.00085 122 2PX -0.00003 -0.00003 -0.00002 0.00006 0.00001 123 2PY 0.00000 0.00000 -0.00004 0.00006 -0.00010 124 2PZ 0.00001 0.00001 0.00002 -0.00003 0.00010 125 3S 0.00070 -0.00007 -0.00083 0.00175 -0.00364 126 3PX 0.00010 0.00013 0.00015 -0.00108 0.00131 127 3PY -0.00022 0.00009 0.00049 -0.00031 0.00111 128 3PZ -0.00027 -0.00022 -0.00035 -0.00003 -0.00024 129 4XX 0.00005 0.00002 0.00003 -0.00004 0.00007 130 4YY 0.00000 0.00000 0.00004 -0.00018 0.00025 131 4ZZ 0.00000 0.00001 0.00003 -0.00013 0.00018 132 4XY -0.00001 -0.00001 -0.00003 0.00009 -0.00014 133 4XZ -0.00001 0.00001 0.00002 0.00009 -0.00012 134 4YZ 0.00001 0.00001 0.00002 0.00000 -0.00002 135 16 H 1S -0.00001 0.00000 0.00000 -0.00010 0.00010 136 2S 0.00002 -0.00002 -0.00014 -0.00008 0.00008 137 17 O 1S -0.33860 0.93317 -0.00007 -0.00003 -0.00013 138 2S -0.00871 0.02420 0.00003 0.00011 -0.00032 139 2PX -0.00011 0.00029 0.00009 -0.00009 -0.00008 140 2PY -0.00032 0.00081 -0.00001 0.00004 -0.00004 141 2PZ 0.00003 -0.00003 -0.00006 0.00006 0.00000 142 3S -0.00477 0.01250 0.00103 -0.00015 0.00317 143 3PX -0.00025 0.00032 -0.00060 0.00025 0.00038 144 3PY -0.00003 0.00043 -0.00040 -0.00078 0.00024 145 3PZ 0.00006 -0.00015 0.00035 -0.00020 0.00017 146 4XX 0.00282 -0.00773 -0.00012 -0.00021 -0.00047 147 4YY 0.00279 -0.00782 -0.00050 -0.00002 -0.00037 148 4ZZ 0.00282 -0.00773 0.00001 -0.00002 -0.00027 149 4XY -0.00001 0.00001 0.00016 -0.00012 -0.00019 150 4XZ 0.00001 0.00004 0.00019 0.00030 0.00035 151 4YZ 0.00001 -0.00002 -0.00021 0.00002 0.00012 152 18 C 1S 0.00001 0.00002 0.99303 0.00004 0.00000 153 2S 0.00015 0.00033 0.04867 -0.00061 0.00000 154 2PX 0.00008 0.00017 0.00078 0.00006 0.00000 155 2PY 0.00040 -0.00019 0.00000 0.00000 0.00009 156 2PZ -0.00009 -0.00019 -0.00065 -0.00012 0.00000 157 3S -0.00120 -0.00256 -0.01355 0.00298 0.00000 158 3PX -0.00023 -0.00049 -0.00055 0.00162 0.00000 159 3PY -0.00107 0.00050 0.00000 0.00000 0.00024 160 3PZ 0.00029 0.00062 -0.00006 -0.00078 0.00000 161 4XX 0.00004 0.00008 -0.00876 0.00008 0.00000 162 4YY 0.00016 0.00034 -0.00875 0.00003 0.00000 163 4ZZ 0.00004 0.00008 -0.00879 -0.00002 0.00000 164 4XY 0.00012 -0.00006 0.00000 0.00000 -0.00003 165 4XZ -0.00004 -0.00008 -0.00006 -0.00024 0.00000 166 4YZ -0.00014 0.00006 0.00000 0.00000 0.00003 167 19 H 1S 0.00007 0.00015 -0.00017 -0.00005 0.00000 168 2S 0.00004 0.00009 0.00242 0.00023 0.00000 169 20 H 1S 0.00006 0.00013 -0.00008 -0.00016 0.00000 170 2S -0.00001 -0.00001 0.00284 -0.00021 0.00000 171 21 O 1S 0.93316 0.33861 -0.00007 -0.00003 0.00013 172 2S 0.02415 0.00883 0.00003 0.00011 0.00032 173 2PX 0.00029 0.00010 0.00009 -0.00009 0.00008 174 2PY -0.00083 -0.00027 0.00001 -0.00004 -0.00004 175 2PZ -0.00004 0.00000 -0.00006 0.00006 0.00000 176 3S 0.01265 0.00436 0.00103 -0.00015 -0.00317 177 3PX 0.00041 0.00002 -0.00060 0.00025 -0.00038 178 3PY -0.00035 -0.00025 0.00040 0.00078 0.00024 179 3PZ -0.00015 -0.00006 0.00035 -0.00020 -0.00017 180 4XX -0.00774 -0.00279 -0.00012 -0.00021 0.00047 181 4YY -0.00779 -0.00287 -0.00050 -0.00002 0.00037 182 4ZZ -0.00774 -0.00279 0.00001 -0.00002 0.00027 183 4XY -0.00001 0.00000 -0.00016 0.00012 -0.00019 184 4XZ 0.00002 0.00003 0.00019 0.00030 -0.00035 185 4YZ 0.00002 0.00001 0.00021 -0.00002 0.00012 186 22 H 1S 0.00002 0.00010 0.00007 -0.00024 0.00002 187 2S 0.00012 0.00006 0.00033 0.00161 0.00132 188 23 H 1S 0.00006 0.00008 0.00007 -0.00024 -0.00002 189 2S -0.00004 0.00013 0.00033 0.00161 -0.00132 6 7 8 9 10 O O O O O Eigenvalues -- -10.19170 -10.19168 -10.18513 -10.18495 -10.17131 1 1 C 1S 0.00804 0.00755 -0.00050 -0.00044 0.70045 2 2S 0.00013 0.00006 -0.00024 -0.00028 0.03479 3 2PX -0.00009 -0.00005 -0.00006 -0.00001 -0.00014 4 2PY 0.00012 0.00007 -0.00007 0.00004 -0.00014 5 2PZ -0.00004 0.00014 0.00012 0.00014 -0.00025 6 3S 0.00974 0.00285 0.00048 0.00058 -0.00757 7 3PX 0.00153 0.00021 0.00010 0.00001 0.00018 8 3PY 0.00017 -0.00057 0.00006 0.00022 0.00063 9 3PZ -0.00551 -0.00122 -0.00047 -0.00058 0.00104 10 4XX -0.00010 -0.00018 -0.00009 -0.00008 -0.00668 11 4YY -0.00022 -0.00014 -0.00004 -0.00008 -0.00666 12 4ZZ -0.00017 -0.00022 -0.00005 -0.00005 -0.00657 13 4XY 0.00005 0.00002 0.00003 0.00005 0.00001 14 4XZ 0.00002 0.00002 -0.00005 -0.00003 -0.00008 15 4YZ -0.00013 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6 C -0.029323 -0.014154 0.000158 0.001099 0.431433 4.921421 7 C -0.027656 -0.028901 0.004949 -0.000150 -0.021204 -0.011024 8 H -0.005391 0.002273 0.000028 0.000000 0.002601 0.000296 9 H 0.004217 0.000743 -0.000177 0.000016 -0.006048 0.001210 10 C -0.028902 -0.027657 -0.000150 0.004949 -0.011022 -0.021192 11 H 0.000743 0.004217 0.000016 -0.000177 0.001210 -0.006049 12 H 0.002272 -0.005390 0.000000 0.000028 0.000296 0.002600 13 C 0.490652 -0.043163 -0.049607 0.005859 0.190467 -0.012494 14 H -0.038577 0.007172 -0.007095 -0.000139 -0.014459 0.001323 15 C -0.043165 0.490671 0.005859 -0.049608 -0.012489 0.190441 16 H 0.007172 -0.038577 -0.000139 -0.007095 0.001322 -0.014453 17 O 0.002388 0.001880 -0.000067 -0.000016 0.249491 -0.040270 18 C 0.000096 0.000096 0.000011 0.000011 -0.061601 -0.061602 19 H 0.000240 0.000240 -0.000003 -0.000003 0.004463 0.004462 20 H -0.000546 -0.000545 0.000493 0.000493 0.002835 0.002835 21 O 0.001881 0.002387 -0.000016 -0.000068 -0.040270 0.249500 22 H 0.000566 0.001101 -0.000103 0.000011 0.359291 -0.041609 23 H 0.001101 0.000565 0.000011 -0.000103 -0.041609 0.359290 7 8 9 10 11 12 1 C -0.027656 -0.005391 0.004217 -0.028902 0.000743 0.002272 2 C -0.028901 0.002273 0.000743 -0.027657 0.004217 -0.005390 3 H 0.004949 0.000028 -0.000177 -0.000150 0.000016 0.000000 4 H -0.000150 0.000000 0.000016 0.004949 -0.000177 0.000028 5 C -0.021204 0.002601 -0.006048 -0.011022 0.001210 0.000296 6 C -0.011024 0.000296 0.001210 -0.021192 -0.006049 0.002600 7 C 5.075279 0.366251 0.359345 0.337488 -0.029735 -0.035468 8 H 0.366251 0.603869 -0.042198 -0.035466 0.004730 -0.010274 9 H 0.359345 -0.042198 0.621236 -0.029736 -0.011060 0.004730 10 C 0.337488 -0.035466 -0.029736 5.075255 0.359347 0.366252 11 H -0.029735 0.004730 -0.011060 0.359347 0.621236 -0.042200 12 H -0.035468 -0.010274 0.004730 0.366252 -0.042200 0.603875 13 C 0.363232 -0.033454 -0.038265 -0.038868 0.001779 0.002217 14 H -0.048355 -0.001332 -0.001099 0.005379 -0.000164 -0.000115 15 C -0.038870 0.002216 0.001779 0.363245 -0.038264 -0.033457 16 H 0.005379 -0.000115 -0.000164 -0.048356 -0.001099 -0.001331 17 O 0.000588 -0.000025 0.000120 0.000168 -0.000003 0.000000 18 C -0.000046 0.000002 -0.000008 -0.000046 -0.000008 0.000002 19 H 0.000004 0.000000 0.000000 0.000004 0.000000 0.000000 20 H -0.000033 0.000001 -0.000002 -0.000033 -0.000002 0.000001 21 O 0.000168 0.000000 -0.000003 0.000588 0.000120 -0.000025 22 H -0.001224 -0.000290 0.007149 0.000420 -0.000563 0.000019 23 H 0.000420 0.000019 -0.000563 -0.001224 0.007148 -0.000290 13 14 15 16 17 18 1 C 0.490652 -0.038577 -0.043165 0.007172 0.002388 0.000096 2 C -0.043163 0.007172 0.490671 -0.038577 0.001880 0.000096 3 H -0.049607 -0.007095 0.005859 -0.000139 -0.000067 0.000011 4 H 0.005859 -0.000139 -0.049608 -0.007095 -0.000016 0.000011 5 C 0.190467 -0.014459 -0.012489 0.001322 0.249491 -0.061601 6 C -0.012494 0.001323 0.190441 -0.014453 -0.040270 -0.061602 7 C 0.363232 -0.048355 -0.038870 0.005379 0.000588 -0.000046 8 H -0.033454 -0.001332 0.002216 -0.000115 -0.000025 0.000002 9 H -0.038265 -0.001099 0.001779 -0.000164 0.000120 -0.000008 10 C -0.038868 0.005379 0.363245 -0.048356 0.000168 -0.000046 11 H 0.001779 -0.000164 -0.038264 -0.001099 -0.000003 -0.000008 12 H 0.002217 -0.000115 -0.033457 -0.001331 0.000000 0.000002 13 C 5.028543 0.361550 -0.020456 0.000249 -0.024307 0.001069 14 H 0.361550 0.610107 0.000249 -0.000009 0.000942 -0.000104 15 C -0.020456 0.000249 5.028524 0.361551 -0.000209 0.001069 16 H 0.000249 -0.000009 0.361551 0.610105 -0.000014 -0.000104 17 O -0.024307 0.000942 -0.000209 -0.000014 8.184389 0.261487 18 C 0.001069 -0.000104 0.001069 -0.000104 0.261487 4.659108 19 H -0.000131 0.000001 -0.000131 0.000001 -0.035969 0.357314 20 H 0.001254 -0.000001 0.001254 -0.000001 -0.045487 0.365336 21 O -0.000209 -0.000014 -0.024300 0.000942 -0.044618 0.261480 22 H -0.031469 0.000287 0.002056 -0.000064 -0.036102 0.005459 23 H 0.002056 -0.000064 -0.031460 0.000288 0.002077 0.005459 19 20 21 22 23 1 C 0.000240 -0.000546 0.001881 0.000566 0.001101 2 C 0.000240 -0.000545 0.002387 0.001101 0.000565 3 H -0.000003 0.000493 -0.000016 -0.000103 0.000011 4 H -0.000003 0.000493 -0.000068 0.000011 -0.000103 5 C 0.004463 0.002835 -0.040270 0.359291 -0.041609 6 C 0.004462 0.002835 0.249500 -0.041609 0.359290 7 C 0.000004 -0.000033 0.000168 -0.001224 0.000420 8 H 0.000000 0.000001 0.000000 -0.000290 0.000019 9 H 0.000000 -0.000002 -0.000003 0.007149 -0.000563 10 C 0.000004 -0.000033 0.000588 0.000420 -0.001224 11 H 0.000000 -0.000002 0.000120 -0.000563 0.007148 12 H 0.000000 0.000001 -0.000025 0.000019 -0.000290 13 C -0.000131 0.001254 -0.000209 -0.031469 0.002056 14 H 0.000001 -0.000001 -0.000014 0.000287 -0.000064 15 C -0.000131 0.001254 -0.024300 0.002056 -0.031460 16 H 0.000001 -0.000001 0.000942 -0.000064 0.000288 17 O -0.035969 -0.045487 -0.044618 -0.036102 0.002077 18 C 0.357314 0.365336 0.261480 0.005459 0.005459 19 H 0.630351 -0.069965 -0.035968 0.000183 0.000183 20 H -0.069965 0.644413 -0.045487 -0.000433 -0.000433 21 O -0.035968 -0.045487 8.184371 0.002077 -0.036103 22 H 0.000183 -0.000433 0.002077 0.579687 -0.002007 23 H 0.000183 -0.000433 -0.036103 -0.002007 0.579678 Mulliken charges: 1 1 C -0.107631 2 C -0.107626 3 H 0.122645 4 H 0.122645 5 C 0.086096 6 C 0.086104 7 C -0.270437 8 H 0.146259 9 H 0.128776 10 C -0.270442 11 H 0.128778 12 H 0.146258 13 C -0.156502 14 H 0.124515 15 C -0.156502 16 H 0.124512 17 O -0.476442 18 C 0.205523 19 H 0.144728 20 H 0.144055 21 O -0.476432 22 H 0.155560 23 H 0.155561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015014 2 C 0.015018 5 C 0.241656 6 C 0.241666 7 C 0.004598 10 C 0.004594 13 C -0.031987 15 C -0.031990 17 O -0.476442 18 C 0.494305 21 O -0.476432 APT charges: 1 1 C -0.464620 2 C -0.464613 3 H 0.501471 4 H 0.501474 5 C -0.385358 6 C -0.385365 7 C -0.931931 8 H 0.568722 9 H 0.399196 10 C -0.931937 11 H 0.399192 12 H 0.568729 13 C -0.559423 14 H 0.482302 15 C -0.559422 16 H 0.482311 17 O -0.287244 18 C -0.598213 19 H 0.650230 20 H 0.343358 21 O -0.287211 22 H 0.479174 23 H 0.479178 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036851 2 C 0.036861 5 C 0.093816 6 C 0.093813 7 C 0.035987 10 C 0.035984 13 C -0.077121 15 C -0.077111 17 O -0.287244 18 C 0.395376 21 O -0.287211 Electronic spatial extent (au): = 1472.6972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3786 Y= 0.0000 Z= -0.5966 Tot= 0.7066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7199 YY= -66.7640 ZZ= -61.8873 XY= -0.0001 XZ= -3.0885 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2629 YY= -2.3069 ZZ= 2.5698 XY= -0.0001 XZ= -3.0885 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.2257 YYY= 0.0000 ZZZ= -2.9746 XYY= 4.6789 XXY= 0.0006 XXZ= 2.2705 XZZ= -10.3117 YZZ= 0.0005 YYZ= -1.2860 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.9858 YYYY= -452.8078 ZZZZ= -380.6005 XXXY= -0.0020 XXXZ= -17.4719 YYYX= 0.0009 YYYZ= 0.0002 ZZZX= -4.4488 ZZZY= -0.0005 XXYY= -276.4197 XXZZ= -253.5424 YYZZ= -134.9803 XXYZ= 0.0005 YYXZ= -0.3514 ZZXY= 0.0002 N-N= 6.501058852844D+02 E-N=-2.465081438411D+03 KE= 4.956936350736D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.169470 29.026086 2 O -19.169463 29.026106 3 O -10.285590 15.888238 4 O -10.245811 15.884315 5 O -10.245388 15.893366 6 O -10.191700 15.892626 7 O -10.191676 15.886249 8 O -10.185126 15.882624 9 O -10.184950 15.889165 10 O -10.171307 15.875871 11 O -10.170685 15.886738 12 O -1.101819 2.296699 13 O -1.008374 2.781719 14 O -0.832138 1.380235 15 O -0.761251 1.700855 16 O -0.736953 1.479115 17 O -0.727279 1.484722 18 O -0.638607 1.846710 19 O -0.611224 1.798117 20 O -0.601556 1.405500 21 O -0.588711 1.421162 22 O -0.527770 1.309443 23 O -0.501247 1.201546 24 O -0.493902 1.090331 25 O -0.475117 1.368904 26 O -0.457500 1.095800 27 O -0.445523 1.539128 28 O -0.428611 1.482674 29 O -0.405495 1.387432 30 O -0.393442 1.309811 31 O -0.392101 1.210873 32 O -0.384796 1.552773 33 O -0.367088 1.730176 34 O -0.350037 1.935365 35 O -0.342936 1.482860 36 O -0.335830 2.015844 37 O -0.319778 1.444258 38 O -0.317402 1.412510 39 O -0.279545 1.502763 40 O -0.204675 1.454734 41 O -0.190356 1.693376 42 V 0.007256 1.605045 43 V 0.008328 1.595884 44 V 0.081609 0.916793 45 V 0.109078 1.194013 46 V 0.112022 1.802620 47 V 0.118574 0.946397 48 V 0.130185 1.014324 49 V 0.138519 1.828149 50 V 0.141930 1.164943 51 V 0.152396 1.350897 52 V 0.169064 1.283332 53 V 0.170407 1.241935 54 V 0.177737 1.368037 55 V 0.183476 1.640509 56 V 0.198128 1.211100 57 V 0.200021 1.227638 58 V 0.208653 2.446615 59 V 0.234906 1.343571 60 V 0.245301 1.448579 61 V 0.247870 1.257525 62 V 0.291458 1.511658 63 V 0.311022 1.629928 64 V 0.318386 1.629002 65 V 0.353335 2.532430 66 V 0.425611 1.901826 67 V 0.456125 2.037781 68 V 0.480382 1.850709 69 V 0.491512 1.762982 70 V 0.506790 1.817740 71 V 0.523529 2.437135 72 V 0.535437 1.819112 73 V 0.538365 2.642143 74 V 0.564058 2.074452 75 V 0.576121 1.906631 76 V 0.579106 2.347697 77 V 0.584873 2.158605 78 V 0.603404 1.923984 79 V 0.611454 1.975299 80 V 0.643217 2.601227 81 V 0.649617 2.614839 82 V 0.679516 2.422728 83 V 0.706660 2.292000 84 V 0.727177 2.406141 85 V 0.734817 2.413903 86 V 0.758198 2.558582 87 V 0.786946 2.302255 88 V 0.802413 2.592830 89 V 0.806452 2.362524 90 V 0.834697 2.453872 91 V 0.841542 2.739264 92 V 0.844083 2.644194 93 V 0.850708 2.584666 94 V 0.855872 2.511968 95 V 0.860969 2.817908 96 V 0.869783 2.490196 97 V 0.882518 2.680846 98 V 0.886245 2.717128 99 V 0.887860 2.400688 100 V 0.897355 2.668739 101 V 0.927397 2.659997 102 V 0.949338 2.562786 103 V 0.956269 2.571127 104 V 0.965310 2.762690 105 V 1.007583 2.584306 106 V 1.027941 2.491758 107 V 1.033059 2.540902 108 V 1.062551 3.075273 109 V 1.117211 2.819053 110 V 1.120009 2.436255 111 V 1.152396 2.691865 112 V 1.157882 2.408778 113 V 1.209837 2.903454 114 V 1.218951 2.516938 115 V 1.230471 2.341762 116 V 1.243861 2.416845 117 V 1.291400 2.437381 118 V 1.364150 3.109624 119 V 1.422246 2.561879 120 V 1.446829 2.616815 121 V 1.466595 2.739607 122 V 1.471684 2.632587 123 V 1.490126 2.605724 124 V 1.539174 2.772404 125 V 1.542998 2.780438 126 V 1.608805 2.808328 127 V 1.612163 2.788042 128 V 1.693491 2.843962 129 V 1.701128 2.945277 130 V 1.736914 2.949523 131 V 1.764180 3.125664 132 V 1.765975 2.892112 133 V 1.769694 3.001285 134 V 1.853856 3.097099 135 V 1.861687 3.185663 136 V 1.867828 3.279925 137 V 1.916222 3.227844 138 V 1.943819 3.321589 139 V 1.967505 3.372770 140 V 1.982921 3.577081 141 V 1.984408 3.916164 142 V 1.991776 3.473630 143 V 2.012233 3.588196 144 V 2.025757 3.609780 145 V 2.052562 3.487716 146 V 2.085891 3.446454 147 V 2.124175 3.496339 148 V 2.135534 3.484469 149 V 2.171354 3.689040 150 V 2.172965 3.635279 151 V 2.258817 3.688846 152 V 2.261002 3.549321 153 V 2.280175 3.559092 154 V 2.286642 3.676686 155 V 2.294809 3.587913 156 V 2.333333 3.679343 157 V 2.366264 3.687331 158 V 2.398388 3.783532 159 V 2.423358 3.797670 160 V 2.456650 3.791140 161 V 2.456824 3.818404 162 V 2.480375 3.906717 163 V 2.517326 3.986562 164 V 2.546868 3.999081 165 V 2.572222 4.348215 166 V 2.600717 4.287730 167 V 2.621806 4.330201 168 V 2.665670 4.193555 169 V 2.677076 4.353698 170 V 2.687155 4.221705 171 V 2.735711 4.319833 172 V 2.780762 4.571613 173 V 2.781202 4.299689 174 V 2.836209 4.396873 175 V 2.895765 4.673792 176 V 2.923663 4.712638 177 V 3.077336 4.746581 178 V 3.103051 5.004834 179 V 4.008494 10.863880 180 V 4.122216 10.789844 181 V 4.125628 10.110861 182 V 4.257104 10.398084 183 V 4.278591 10.246680 184 V 4.370535 10.490451 185 V 4.375454 10.210800 186 V 4.455400 10.397028 187 V 4.524002 10.556359 188 V 4.628675 10.674109 189 V 4.882975 11.572410 Total kinetic energy from orbitals= 4.956936350736D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 173.565 0.001 168.625 25.654 -0.003 163.546 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 0.000002570 -0.000003260 -0.000007650 2 6 0.000002651 0.000003353 -0.000006844 3 1 0.000002444 -0.000004131 0.000003891 4 1 0.000002285 0.000004280 0.000003451 5 6 -0.019544621 0.007076268 0.012540466 6 6 -0.019544221 -0.007075733 0.012539952 7 6 -0.000002829 -0.000001775 -0.000002486 8 1 -0.000000516 -0.000002140 0.000003707 9 1 -0.000000146 -0.000002732 0.000002102 10 6 -0.000002757 0.000002203 -0.000002724 11 1 -0.000000086 0.000002684 0.000002175 12 1 -0.000000811 0.000002029 0.000003832 13 6 0.019536968 -0.007112564 -0.012531863 14 1 -0.000001425 -0.000000269 -0.000002493 15 6 0.019536892 0.007110934 -0.012531340 16 1 -0.000001479 0.000001000 -0.000002449 17 8 0.000003936 0.000012716 -0.000003667 18 6 -0.000004742 0.000000095 -0.000004404 19 1 -0.000000833 -0.000000028 0.000002282 20 1 -0.000002224 -0.000000018 0.000000782 21 8 0.000004037 -0.000012793 -0.000003525 22 1 0.000007483 -0.000000967 -0.000001407 23 1 0.000007424 0.000000846 -0.000001787 ------------------------------------------------------------------- Cartesian Forces: Max 0.019544621 RMS 0.005844906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023801457 RMS 0.002713070 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 --- -0.04339 -0.00125 0.00085 0.00206 0.00349 Eigenvalues --- 0.01372 0.01427 0.01605 0.01642 0.02262 Eigenvalues --- 0.02391 0.02522 0.02639 0.02943 0.03261 Eigenvalues --- 0.03672 0.04067 0.04287 0.04609 0.04654 Eigenvalues --- 0.04786 0.05421 0.05766 0.06124 0.07105 Eigenvalues --- 0.07281 0.08338 0.08451 0.08520 0.08912 Eigenvalues --- 0.09936 0.10283 0.10557 0.11540 0.11765 Eigenvalues --- 0.11785 0.13122 0.15088 0.18242 0.18513 Eigenvalues --- 0.24494 0.24883 0.26790 0.27182 0.28716 Eigenvalues --- 0.32148 0.32158 0.32394 0.32612 0.32926 Eigenvalues --- 0.33243 0.33558 0.34730 0.34748 0.35313 Eigenvalues --- 0.35358 0.35569 0.35898 0.35906 0.36397 Eigenvalues --- 0.37647 0.41283 0.44891 Eigenvectors required to have negative eigenvalues: R7 R10 R6 D24 D22 1 -0.60178 -0.60176 0.13591 -0.12714 0.12713 D37 D49 D9 D15 D6 1 0.11617 -0.11616 0.10962 -0.10962 0.10404 RFO step: Lambda0=1.469538636D-02 Lambda=-5.34004666D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.02784744 RMS(Int)= 0.00380248 Iteration 2 RMS(Cart)= 0.00601558 RMS(Int)= 0.00057138 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00057134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60709 -0.00082 0.00000 0.01666 0.01686 2.62395 R2 2.05539 0.00000 0.00000 0.00075 0.00075 2.05614 R3 2.68615 -0.00038 0.00000 -0.03280 -0.03250 2.65365 R4 2.05540 0.00000 0.00000 -0.00076 -0.00076 2.05463 R5 2.68613 -0.00038 0.00000 -0.01655 -0.01665 2.66948 R6 2.70918 0.00158 0.00000 -0.03278 -0.03284 2.67634 R7 4.08713 -0.02380 0.00000 0.24783 0.24729 4.33442 R8 2.62957 -0.00001 0.00000 -0.01396 -0.01369 2.61588 R9 2.05246 0.00000 0.00000 -0.00592 -0.00592 2.04655 R10 4.08747 -0.02380 0.00000 -0.08341 -0.08312 4.00434 R11 2.62954 -0.00001 0.00000 0.01007 0.01002 2.63956 R12 2.05246 0.00000 0.00000 -0.00085 -0.00085 2.05161 R13 2.07543 0.00000 0.00000 0.00166 0.00166 2.07709 R14 2.07490 0.00000 0.00000 -0.00016 -0.00016 2.07474 R15 2.94399 -0.00082 0.00000 -0.00012 0.00013 2.94412 R16 2.87400 -0.00031 0.00000 -0.00873 -0.00845 2.86555 R17 2.07490 0.00000 0.00000 0.00051 0.00051 2.07541 R18 2.07543 0.00000 0.00000 -0.00086 -0.00086 2.07457 R19 2.87399 -0.00031 0.00000 0.00041 0.00032 2.87431 R20 2.05809 0.00000 0.00000 -0.00142 -0.00142 2.05667 R21 2.05809 0.00000 0.00000 0.00069 0.00069 2.05878 R22 2.68524 0.00002 0.00000 0.00727 0.00705 2.69229 R23 2.07415 0.00000 0.00000 0.00064 0.00064 2.07478 R24 2.07376 0.00000 0.00000 -0.00015 -0.00015 2.07361 R25 2.68525 0.00002 0.00000 -0.00311 -0.00345 2.68180 A1 2.11087 0.00013 0.00000 -0.00887 -0.00905 2.10182 A2 2.05394 -0.00045 0.00000 0.01127 0.01162 2.06557 A3 2.10056 0.00024 0.00000 -0.00359 -0.00379 2.09677 A4 2.11086 0.00013 0.00000 -0.00525 -0.00539 2.10547 A5 2.05396 -0.00045 0.00000 -0.00084 -0.00102 2.05293 A6 2.10056 0.00024 0.00000 -0.00011 -0.00028 2.10028 A7 1.86802 0.00116 0.00000 -0.03604 -0.03629 1.83173 A8 1.88364 -0.00028 0.00000 0.01700 0.01598 1.89961 A9 2.12946 -0.00012 0.00000 0.04837 0.04562 2.17507 A10 1.90186 -0.00048 0.00000 -0.01685 -0.01653 1.88533 A11 1.67827 -0.00045 0.00000 -0.05617 -0.05435 1.62392 A12 1.97892 0.00020 0.00000 0.02101 0.01799 1.99691 A13 1.86794 0.00116 0.00000 0.03685 0.03661 1.90455 A14 1.88366 -0.00028 0.00000 -0.00203 -0.00144 1.88222 A15 2.12950 -0.00012 0.00000 0.00777 0.00790 2.13740 A16 1.90187 -0.00048 0.00000 -0.02167 -0.02178 1.88008 A17 1.67824 -0.00045 0.00000 -0.02849 -0.02872 1.64952 A18 1.97893 0.00020 0.00000 0.00374 0.00319 1.98213 A19 1.84579 -0.00007 0.00000 -0.00447 -0.00444 1.84135 A20 1.90859 0.00048 0.00000 -0.00355 -0.00371 1.90488 A21 1.89362 0.00012 0.00000 -0.00175 -0.00170 1.89193 A22 1.93703 -0.00023 0.00000 0.00126 0.00126 1.93830 A23 1.91919 0.00015 0.00000 0.00299 0.00280 1.92198 A24 1.95583 -0.00042 0.00000 0.00484 0.00504 1.96088 A25 1.93703 -0.00023 0.00000 -0.00062 -0.00053 1.93651 A26 1.90859 0.00048 0.00000 -0.00009 -0.00009 1.90850 A27 1.95584 -0.00042 0.00000 0.00333 0.00316 1.95900 A28 1.84579 -0.00007 0.00000 -0.00030 -0.00033 1.84546 A29 1.91919 0.00015 0.00000 0.00107 0.00123 1.92041 A30 1.89363 0.00012 0.00000 -0.00370 -0.00376 1.88987 A31 1.76692 -0.00046 0.00000 -0.04517 -0.04464 1.72228 A32 2.05607 0.00075 0.00000 0.02784 0.02536 2.08143 A33 2.05730 -0.00030 0.00000 0.01697 0.01532 2.07262 A34 1.70019 -0.00045 0.00000 -0.05037 -0.04982 1.65037 A35 1.77345 0.00073 0.00000 -0.00443 -0.00404 1.76941 A36 2.01213 -0.00033 0.00000 0.01347 0.01187 2.02400 A37 1.76686 -0.00046 0.00000 0.01389 0.01441 1.78127 A38 2.05610 0.00075 0.00000 0.00782 0.00704 2.06314 A39 2.05732 -0.00030 0.00000 -0.00020 0.00010 2.05741 A40 1.70013 -0.00045 0.00000 0.00124 0.00129 1.70142 A41 1.77347 0.00073 0.00000 -0.02292 -0.02331 1.75016 A42 2.01215 -0.00033 0.00000 -0.00325 -0.00302 2.00912 A43 1.87504 0.00020 0.00000 -0.00555 -0.00505 1.86999 A44 1.90878 -0.00015 0.00000 -0.00034 -0.00023 1.90855 A45 1.92305 0.00011 0.00000 -0.00694 -0.00689 1.91615 A46 1.87420 0.00008 0.00000 0.00008 -0.00024 1.87396 A47 1.92523 0.00000 0.00000 -0.00042 -0.00044 1.92479 A48 1.90877 -0.00015 0.00000 0.00389 0.00394 1.91272 A49 1.92304 0.00011 0.00000 0.00379 0.00388 1.92692 A50 1.87503 0.00020 0.00000 -0.00320 -0.00346 1.87158 D1 0.00000 0.00000 0.00000 0.00299 0.00307 0.00307 D2 -2.94063 0.00042 0.00000 0.03754 0.03733 -2.90330 D3 2.94060 -0.00042 0.00000 -0.00401 -0.00398 2.93662 D4 -0.00003 0.00000 0.00000 0.03055 0.03027 0.03024 D5 -1.11370 0.00089 0.00000 0.00863 0.00887 -1.10484 D6 0.71338 0.00034 0.00000 -0.06829 -0.06879 0.64459 D7 -3.02847 0.00042 0.00000 0.03575 0.03614 -2.99233 D8 1.82814 0.00047 0.00000 0.00103 0.00119 1.82933 D9 -2.62796 -0.00008 0.00000 -0.07590 -0.07647 -2.70443 D10 -0.08662 0.00000 0.00000 0.02815 0.02847 -0.05816 D11 1.11367 -0.00089 0.00000 0.02398 0.02433 1.13800 D12 -0.71332 -0.00034 0.00000 0.01153 0.01155 -0.70177 D13 3.02842 -0.00042 0.00000 0.00518 0.00549 3.03391 D14 -1.82820 -0.00047 0.00000 0.05894 0.05910 -1.76911 D15 2.62799 0.00008 0.00000 0.04649 0.04632 2.67431 D16 0.08655 0.00000 0.00000 0.04015 0.04025 0.12680 D17 0.00000 0.00000 0.00000 0.00261 0.00254 0.00254 D18 -2.04469 0.00011 0.00000 0.00977 0.00962 -2.03507 D19 1.90042 0.00024 0.00000 -0.00193 -0.00217 1.89826 D20 2.04471 -0.00011 0.00000 -0.02717 -0.02749 2.01722 D21 0.00002 0.00000 0.00000 -0.02001 -0.02042 -0.02040 D22 -2.33806 0.00014 0.00000 -0.03170 -0.03220 -2.37026 D23 -1.90050 -0.00024 0.00000 0.07698 0.07838 -1.82212 D24 2.33800 -0.00014 0.00000 0.08414 0.08545 2.42345 D25 -0.00008 0.00000 0.00000 0.07245 0.07367 0.07359 D26 0.98099 0.00023 0.00000 -0.00482 -0.00432 0.97667 D27 -1.11969 -0.00030 0.00000 -0.00666 -0.00746 -1.12715 D28 3.10739 -0.00001 0.00000 -0.00454 -0.00477 3.10262 D29 -1.05169 0.00018 0.00000 0.00318 0.00380 -1.04789 D30 3.13082 -0.00034 0.00000 0.00134 0.00066 3.13148 D31 1.07472 -0.00005 0.00000 0.00346 0.00335 1.07807 D32 -3.09957 0.00030 0.00000 0.01000 0.01124 -3.08833 D33 1.08294 -0.00022 0.00000 0.00816 0.00810 1.09103 D34 -0.97317 0.00007 0.00000 0.01028 0.01079 -0.96238 D35 -0.14650 -0.00017 0.00000 0.03001 0.03036 -0.11614 D36 1.87617 0.00079 0.00000 -0.01227 -0.01256 1.86361 D37 -2.56054 0.00009 0.00000 -0.07826 -0.07769 -2.63823 D38 -0.98098 -0.00023 0.00000 -0.00829 -0.00821 -0.98919 D39 1.11969 0.00030 0.00000 0.00404 0.00360 1.12329 D40 -3.10739 0.00001 0.00000 -0.00487 -0.00499 -3.11238 D41 1.05168 -0.00018 0.00000 -0.00203 -0.00190 1.04978 D42 -3.13083 0.00034 0.00000 0.01030 0.00990 -3.12093 D43 -1.07472 0.00005 0.00000 0.00139 0.00131 -1.07341 D44 3.09957 -0.00030 0.00000 -0.01701 -0.01642 3.08315 D45 -1.08294 0.00022 0.00000 -0.00468 -0.00462 -1.08756 D46 0.97317 -0.00007 0.00000 -0.01359 -0.01320 0.95996 D47 0.14647 0.00017 0.00000 0.00262 0.00272 0.14918 D48 -1.87613 -0.00079 0.00000 -0.02841 -0.02816 -1.90429 D49 2.56061 -0.00009 0.00000 0.01555 0.01597 2.57658 D50 2.02975 0.00008 0.00000 -0.03023 -0.03023 1.99952 D51 0.00005 0.00000 0.00000 -0.02945 -0.02947 -0.02942 D52 -2.10033 -0.00020 0.00000 -0.02687 -0.02672 -2.12705 D53 0.00004 0.00000 0.00000 -0.02338 -0.02334 -0.02329 D54 -2.02965 -0.00008 0.00000 -0.02259 -0.02258 -2.05223 D55 2.15315 -0.00028 0.00000 -0.02002 -0.01983 2.13332 D56 -2.15306 0.00028 0.00000 -0.03171 -0.03163 -2.18469 D57 2.10042 0.00020 0.00000 -0.03093 -0.03087 2.06956 D58 0.00005 0.00000 0.00000 -0.02836 -0.02812 -0.02807 D59 1.43356 0.00005 0.00000 0.06313 0.06369 1.49726 D60 -2.98378 -0.00053 0.00000 -0.01117 -0.01139 -2.99518 D61 -1.12299 -0.00003 0.00000 -0.03928 -0.03940 -1.16239 D62 -2.83861 0.00011 0.00000 0.05843 0.05896 -2.77965 D63 -0.97277 -0.00047 0.00000 -0.01587 -0.01613 -0.98889 D64 0.88803 0.00004 0.00000 -0.04398 -0.04414 0.84389 D65 -0.67549 -0.00037 0.00000 0.06568 0.06629 -0.60920 D66 1.19035 -0.00095 0.00000 -0.00861 -0.00880 1.18155 D67 3.05114 -0.00044 0.00000 -0.03672 -0.03680 3.01434 D68 0.67541 0.00037 0.00000 -0.00995 -0.00981 0.66559 D69 -1.19034 0.00095 0.00000 -0.02923 -0.02963 -1.21996 D70 -3.05112 0.00044 0.00000 -0.00285 -0.00298 -3.05410 D71 2.83853 -0.00011 0.00000 -0.00759 -0.00734 2.83119 D72 0.97278 0.00047 0.00000 -0.02688 -0.02715 0.94563 D73 -0.88800 -0.00004 0.00000 -0.00050 -0.00050 -0.88850 D74 -1.43365 -0.00005 0.00000 -0.00944 -0.00916 -1.44281 D75 2.98380 0.00053 0.00000 -0.02873 -0.02898 2.95482 D76 1.12301 0.00003 0.00000 -0.00235 -0.00233 1.12068 D77 2.30629 0.00009 0.00000 -0.02485 -0.02487 2.28142 D78 -1.85793 0.00007 0.00000 -0.03000 -0.02992 -1.88784 D79 0.23675 0.00032 0.00000 -0.02935 -0.02931 0.20743 D80 -0.23674 -0.00032 0.00000 0.01658 0.01665 -0.22009 D81 -2.30627 -0.00009 0.00000 0.01480 0.01489 -2.29138 D82 1.85795 -0.00007 0.00000 0.01040 0.01038 1.86833 Item Value Threshold Converged? Maximum Force 0.023801 0.000450 NO RMS Force 0.002713 0.000300 NO Maximum Displacement 0.127226 0.001800 NO RMS Displacement 0.030048 0.001200 NO Predicted change in Energy= 3.353626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831714 0.706042 1.490319 2 6 0 -0.803220 -0.682147 1.478315 3 1 0 -0.467805 1.257182 2.355013 4 1 0 -0.420353 -1.235841 2.332120 5 6 0 0.744149 0.693649 -0.901638 6 6 0 0.698528 -0.721333 -0.862561 7 6 0 -2.094777 0.786994 -0.689325 8 1 0 -3.100767 1.123474 -0.401407 9 1 0 -1.926347 1.192919 -1.695433 10 6 0 -2.060980 -0.770553 -0.701254 11 1 0 -1.898866 -1.152102 -1.718266 12 1 0 -3.039994 -1.158000 -0.390415 13 6 0 -1.095081 1.377998 0.285733 14 1 0 -0.980851 2.459862 0.253963 15 6 0 -1.005469 -1.330751 0.239796 16 1 0 -0.882572 -2.412702 0.205243 17 8 0 1.873786 1.123279 -0.226718 18 6 0 2.464338 -0.024314 0.376647 19 1 0 3.536510 -0.047917 0.141412 20 1 0 2.313910 0.008325 1.463104 21 8 0 1.830551 -1.167264 -0.176485 22 1 0 0.482519 1.294137 -1.764089 23 1 0 0.455120 -1.320835 -1.734349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 H 1.088063 2.154553 0.000000 4 H 2.156097 1.087265 2.493579 0.000000 5 C 2.864430 3.154575 3.520253 3.941597 0.000000 6 C 3.148823 2.781453 3.953181 3.423828 1.416257 7 C 2.520463 2.919787 3.483692 4.003084 2.848384 8 H 2.983535 3.474528 3.814213 4.497016 3.901071 9 H 3.403570 3.853565 4.305530 4.938428 2.830358 10 C 2.914519 2.517995 3.998836 3.479871 3.170614 11 H 3.858307 3.411661 4.944107 4.312614 3.325539 12 H 3.447944 2.953260 4.470642 3.778991 4.243782 13 C 1.404249 2.398256 2.165639 3.387493 2.293676 14 H 2.150977 3.376805 2.474685 4.276811 2.725903 15 C 2.396357 1.412629 3.385354 2.174670 2.908991 16 H 3.373511 2.149845 4.273359 2.474319 3.677068 17 O 3.231414 3.651447 3.488025 4.168474 1.384262 18 C 3.554947 3.510463 3.762131 3.689595 2.260208 19 H 4.633507 4.585064 4.757925 4.676230 3.071670 20 H 3.222188 3.192723 3.176961 3.127192 2.919901 21 O 3.657208 3.148087 4.191523 3.371108 2.273569 22 H 3.558685 4.008991 4.227468 4.898458 1.082985 23 H 4.020281 3.508924 4.921468 4.160510 2.198884 6 7 8 9 10 6 C 0.000000 7 C 3.179248 0.000000 8 H 4.248602 1.099150 0.000000 9 H 3.353805 1.097906 1.748882 0.000000 10 C 2.764657 1.557959 2.181376 2.204936 0.000000 11 H 2.768438 2.203904 2.890835 2.345294 1.098260 12 H 3.793434 2.183067 2.282309 2.910344 1.097817 13 C 2.990452 1.516383 2.135351 2.156450 2.554090 14 H 3.766556 2.220161 2.590268 2.509831 3.537613 15 C 2.119006 2.556306 3.290081 3.310897 1.521019 16 H 2.549670 3.536630 4.218170 4.207439 2.215183 17 O 2.277745 4.009563 4.977620 4.074676 4.392514 18 C 2.267060 4.751848 5.735258 5.005326 4.711396 19 H 3.084735 5.753138 6.761675 5.895462 5.706504 20 H 2.924137 4.967474 5.834268 5.418431 4.942748 21 O 1.396794 4.414786 5.442056 4.689558 3.946743 22 H 2.218452 2.838093 3.837443 2.411969 3.444119 23 H 1.085663 3.469437 4.516161 3.462926 2.775042 11 12 13 14 15 11 H 0.000000 12 H 1.750827 0.000000 13 C 3.326182 3.266672 0.000000 14 H 4.216483 4.212389 1.088342 0.000000 15 C 2.159648 2.136890 2.710619 3.790719 0.000000 16 H 2.514330 2.565844 3.797505 4.873799 1.089457 17 O 4.651342 5.419988 3.023518 3.188490 3.811826 18 C 4.969721 5.671975 3.826775 4.249178 3.710131 19 H 5.849867 6.690704 4.848267 5.167995 4.720690 20 H 5.405107 5.784473 3.857904 4.281064 3.782576 21 O 4.035576 4.875250 3.905294 4.609264 2.871068 22 H 3.414261 4.506445 2.587977 2.751891 3.622113 23 H 2.360081 3.748132 3.710465 4.506559 2.455742 16 17 18 19 20 16 H 0.000000 17 O 4.504140 0.000000 18 C 4.115288 1.424701 0.000000 19 H 5.012442 2.066850 1.097927 0.000000 20 H 4.202509 2.071794 1.097307 1.801328 0.000000 21 O 3.009630 2.291502 1.419146 2.065015 2.074583 22 H 4.413887 2.080463 3.201355 3.841732 3.927095 23 H 2.596846 3.203008 3.189707 3.825410 3.930072 21 22 23 21 O 0.000000 22 H 3.224310 0.000000 23 H 2.083827 2.615285 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842917 -0.727944 1.471326 2 6 0 0.785744 0.659218 1.494534 3 1 0 0.490010 -1.308267 2.321363 4 1 0 0.391054 1.183021 2.361711 5 6 0 -0.731573 -0.687336 -0.921223 6 6 0 -0.715228 0.726837 -0.846190 7 6 0 2.108561 -0.727406 -0.708325 8 1 0 3.121134 -1.050248 -0.427971 9 1 0 1.949099 -1.111035 -1.724592 10 6 0 2.042586 0.828911 -0.680748 11 1 0 1.873169 1.232742 -1.687918 12 1 0 3.013214 1.228469 -0.359132 13 6 0 1.120766 -1.363503 0.250351 14 1 0 1.028939 -2.446340 0.191007 15 6 0 0.975214 1.343110 0.273095 16 1 0 0.830000 2.422822 0.265888 17 8 0 -1.852454 -1.157205 -0.258629 18 6 0 -2.466925 -0.037747 0.373044 19 1 0 -3.539227 -0.030319 0.137343 20 1 0 -2.316440 -0.094859 1.458482 21 8 0 -1.856597 1.131727 -0.150220 22 1 0 -0.457123 -1.260192 -1.798360 23 1 0 -0.483792 1.353188 -1.702219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9341057 1.0072169 0.9420355 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9512982694 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.18D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.014193 0.000103 -0.008426 Ang= -1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493270716 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0095 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 0.000458217 -0.000331186 0.000964993 2 6 -0.000403888 -0.000023337 0.000672418 3 1 -0.000093898 0.000029844 0.000026630 4 1 -0.000051971 -0.000028000 0.000025229 5 6 -0.013075625 0.005787667 0.008223243 6 6 -0.013556102 -0.006218303 0.008748740 7 6 -0.000481898 0.000000162 -0.000024125 8 1 0.000013862 -0.000032718 -0.000089571 9 1 0.000040671 0.000020730 0.000000709 10 6 -0.000464599 -0.000095530 0.000314733 11 1 -0.000017813 -0.000001505 0.000012495 12 1 -0.000043103 0.000050134 0.000018215 13 6 0.013563509 -0.004616796 -0.009654686 14 1 -0.000203445 0.000130926 0.000104534 15 6 0.013581805 0.004741158 -0.009255138 16 1 -0.000151640 -0.000005680 0.000099974 17 8 0.000340937 0.000245752 0.000487741 18 6 0.000091608 0.000105106 -0.000106745 19 1 -0.000023552 -0.000000803 -0.000065702 20 1 0.000059668 -0.000017712 0.000024141 21 8 0.000032894 0.000064933 -0.000086586 22 1 -0.000086636 0.000045333 -0.000173474 23 1 0.000471000 0.000149825 -0.000267771 ------------------------------------------------------------------- Cartesian Forces: Max 0.013581805 RMS 0.004109982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015975757 RMS 0.001807911 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 --- -0.04336 -0.00012 0.00089 0.00204 0.00350 Eigenvalues --- 0.01372 0.01427 0.01611 0.01643 0.02261 Eigenvalues --- 0.02391 0.02521 0.02641 0.02950 0.03255 Eigenvalues --- 0.03671 0.04067 0.04285 0.04603 0.04650 Eigenvalues --- 0.04782 0.05409 0.05752 0.06124 0.07103 Eigenvalues --- 0.07280 0.08335 0.08448 0.08519 0.08904 Eigenvalues --- 0.09934 0.10282 0.10557 0.11539 0.11759 Eigenvalues --- 0.11781 0.13114 0.15076 0.18240 0.18502 Eigenvalues --- 0.24489 0.24880 0.26788 0.27179 0.28716 Eigenvalues --- 0.32149 0.32178 0.32396 0.32617 0.32929 Eigenvalues --- 0.33243 0.33558 0.34726 0.34752 0.35313 Eigenvalues --- 0.35358 0.35571 0.35898 0.35908 0.36396 Eigenvalues --- 0.37647 0.41283 0.44899 Eigenvectors required to have negative eigenvalues: R10 R7 R6 D24 D22 1 -0.60951 -0.59299 0.13314 -0.13161 0.12970 D49 D37 D9 D15 D6 1 -0.11804 0.11640 0.11008 -0.10947 0.10625 RFO step: Lambda0=7.829896780D-03 Lambda=-2.38202576D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.02750689 RMS(Int)= 0.00368009 Iteration 2 RMS(Cart)= 0.00587645 RMS(Int)= 0.00048247 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00048243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 -0.00052 0.00000 0.01363 0.01382 2.63777 R2 2.05614 0.00000 0.00000 -0.00081 -0.00081 2.05533 R3 2.65365 0.00077 0.00000 -0.01063 -0.01070 2.64295 R4 2.05463 0.00002 0.00000 0.00078 0.00078 2.05542 R5 2.66948 0.00033 0.00000 -0.02789 -0.02764 2.64185 R6 2.67634 0.00204 0.00000 -0.02579 -0.02585 2.65048 R7 4.33442 -0.01598 0.00000 -0.10513 -0.10490 4.22952 R8 2.61588 0.00046 0.00000 0.01119 0.01118 2.62705 R9 2.04655 0.00018 0.00000 0.00015 0.00015 2.04670 R10 4.00434 -0.01562 0.00000 0.24692 0.24647 4.25081 R11 2.63956 -0.00003 0.00000 -0.01457 -0.01435 2.62521 R12 2.05161 0.00003 0.00000 -0.00518 -0.00518 2.04642 R13 2.07709 -0.00005 0.00000 -0.00105 -0.00105 2.07604 R14 2.07474 0.00001 0.00000 0.00046 0.00046 2.07520 R15 2.94412 -0.00044 0.00000 -0.00019 -0.00001 2.94411 R16 2.86555 0.00012 0.00000 0.00137 0.00133 2.86687 R17 2.07541 -0.00001 0.00000 -0.00013 -0.00013 2.07528 R18 2.07457 0.00003 0.00000 0.00162 0.00162 2.07619 R19 2.87431 0.00003 0.00000 -0.00825 -0.00807 2.86624 R20 2.05667 0.00010 0.00000 0.00086 0.00086 2.05753 R21 2.05878 -0.00001 0.00000 -0.00139 -0.00139 2.05738 R22 2.69229 0.00010 0.00000 -0.00422 -0.00452 2.68777 R23 2.07478 -0.00001 0.00000 0.00089 0.00089 2.07568 R24 2.07361 0.00002 0.00000 -0.00008 -0.00008 2.07353 R25 2.68180 0.00029 0.00000 0.00714 0.00693 2.68873 A1 2.10182 0.00015 0.00000 -0.00340 -0.00358 2.09824 A2 2.06557 -0.00037 0.00000 -0.00328 -0.00335 2.06222 A3 2.09677 0.00018 0.00000 0.00064 0.00045 2.09723 A4 2.10547 0.00009 0.00000 -0.00742 -0.00761 2.09787 A5 2.05293 -0.00031 0.00000 0.00986 0.01025 2.06319 A6 2.10028 0.00015 0.00000 -0.00341 -0.00363 2.09664 A7 1.83173 0.00081 0.00000 0.03911 0.03887 1.87060 A8 1.89961 -0.00025 0.00000 -0.00364 -0.00317 1.89644 A9 2.17507 -0.00008 0.00000 0.00135 0.00136 2.17643 A10 1.88533 -0.00026 0.00000 -0.02016 -0.02019 1.86514 A11 1.62392 -0.00037 0.00000 -0.01732 -0.01751 1.60642 A12 1.99691 0.00020 0.00000 -0.00001 -0.00035 1.99656 A13 1.90455 0.00059 0.00000 -0.03900 -0.03919 1.86536 A14 1.88222 -0.00031 0.00000 0.01600 0.01504 1.89726 A15 2.13740 -0.00019 0.00000 0.04326 0.04091 2.17831 A16 1.88008 -0.00007 0.00000 -0.01322 -0.01297 1.86712 A17 1.64952 -0.00003 0.00000 -0.04634 -0.04482 1.60470 A18 1.98213 0.00013 0.00000 0.01772 0.01540 1.99753 A19 1.84135 -0.00006 0.00000 0.00043 0.00042 1.84177 A20 1.90488 0.00029 0.00000 0.00049 0.00048 1.90537 A21 1.89193 0.00013 0.00000 -0.00327 -0.00335 1.88858 A22 1.93830 -0.00013 0.00000 -0.00054 -0.00048 1.93781 A23 1.92198 0.00006 0.00000 0.00086 0.00099 1.92297 A24 1.96088 -0.00028 0.00000 0.00184 0.00176 1.96264 A25 1.93651 -0.00023 0.00000 0.00128 0.00130 1.93781 A26 1.90850 0.00031 0.00000 -0.00297 -0.00310 1.90540 A27 1.95900 -0.00018 0.00000 0.00356 0.00373 1.96272 A28 1.84546 -0.00003 0.00000 -0.00432 -0.00430 1.84116 A29 1.92041 0.00006 0.00000 0.00202 0.00185 1.92227 A30 1.88987 0.00009 0.00000 -0.00015 -0.00009 1.88978 A31 1.72228 -0.00027 0.00000 0.01871 0.01907 1.74135 A32 2.08143 0.00037 0.00000 0.00341 0.00265 2.08409 A33 2.07262 -0.00021 0.00000 -0.00229 -0.00199 2.07063 A34 1.65037 -0.00010 0.00000 0.01081 0.01088 1.66124 A35 1.76941 0.00048 0.00000 -0.02147 -0.02176 1.74765 A36 2.02400 -0.00020 0.00000 -0.00509 -0.00483 2.01917 A37 1.78127 -0.00021 0.00000 -0.04448 -0.04402 1.73725 A38 2.06314 0.00041 0.00000 0.02569 0.02351 2.08664 A39 2.05741 -0.00028 0.00000 0.01517 0.01381 2.07122 A40 1.70142 -0.00014 0.00000 -0.04564 -0.04521 1.65621 A41 1.75016 0.00050 0.00000 -0.00099 -0.00065 1.74951 A42 2.00912 -0.00020 0.00000 0.01172 0.01048 2.01960 A43 1.86999 0.00002 0.00000 -0.00131 -0.00159 1.86840 A44 1.90855 -0.00020 0.00000 0.00376 0.00381 1.91236 A45 1.91615 0.00007 0.00000 0.00435 0.00447 1.92062 A46 1.87396 0.00028 0.00000 0.00075 0.00037 1.87433 A47 1.92479 0.00001 0.00000 -0.00072 -0.00075 1.92404 A48 1.91272 -0.00016 0.00000 -0.00064 -0.00055 1.91217 A49 1.92692 0.00000 0.00000 -0.00735 -0.00726 1.91966 A50 1.87158 0.00022 0.00000 -0.00323 -0.00295 1.86862 D1 0.00307 -0.00005 0.00000 -0.00306 -0.00312 -0.00005 D2 -2.90330 0.00026 0.00000 0.00194 0.00192 -2.90138 D3 2.93662 -0.00023 0.00000 -0.03554 -0.03534 2.90128 D4 0.03024 0.00008 0.00000 -0.03054 -0.03030 -0.00005 D5 -1.10484 0.00047 0.00000 -0.02499 -0.02532 -1.13015 D6 0.64459 0.00029 0.00000 -0.00026 -0.00025 0.64434 D7 -2.99233 0.00015 0.00000 -0.01039 -0.01066 -3.00298 D8 1.82933 0.00029 0.00000 -0.05787 -0.05802 1.77132 D9 -2.70443 0.00011 0.00000 -0.03314 -0.03295 -2.73738 D10 -0.05816 -0.00004 0.00000 -0.04328 -0.04336 -0.10151 D11 1.13800 -0.00061 0.00000 -0.01125 -0.01145 1.12655 D12 -0.70177 -0.00045 0.00000 0.06109 0.06155 -0.64022 D13 3.03391 -0.00026 0.00000 -0.03435 -0.03468 2.99923 D14 -1.76911 -0.00029 0.00000 -0.00570 -0.00585 -1.77495 D15 2.67431 -0.00014 0.00000 0.06665 0.06715 2.74146 D16 0.12680 0.00006 0.00000 -0.02880 -0.02907 0.09773 D17 0.00254 -0.00002 0.00000 0.00020 0.00021 0.00275 D18 -2.03507 -0.00008 0.00000 0.02794 0.02819 -2.00688 D19 1.89826 0.00030 0.00000 -0.06660 -0.06782 1.83043 D20 2.01722 -0.00002 0.00000 -0.00494 -0.00484 2.01238 D21 -0.02040 -0.00009 0.00000 0.02280 0.02314 0.00275 D22 -2.37026 0.00029 0.00000 -0.07174 -0.07287 -2.44313 D23 -1.82212 -0.00014 0.00000 -0.00854 -0.00831 -1.83044 D24 2.42345 -0.00021 0.00000 0.01920 0.01967 2.44312 D25 0.07359 0.00017 0.00000 -0.07534 -0.07634 -0.00276 D26 0.97667 0.00020 0.00000 0.00594 0.00585 0.98252 D27 -1.12715 -0.00011 0.00000 -0.00341 -0.00323 -1.13038 D28 3.10262 0.00003 0.00000 0.00317 0.00320 3.10583 D29 -1.04789 0.00020 0.00000 0.00005 -0.00002 -1.04790 D30 3.13148 -0.00011 0.00000 -0.00929 -0.00910 3.12238 D31 1.07807 0.00004 0.00000 -0.00272 -0.00267 1.07540 D32 -3.08833 0.00020 0.00000 0.01138 0.01107 -3.07726 D33 1.09103 -0.00011 0.00000 0.00204 0.00199 1.09302 D34 -0.96238 0.00003 0.00000 0.00862 0.00842 -0.95396 D35 -0.11614 -0.00001 0.00000 0.00076 0.00072 -0.11542 D36 1.86361 0.00069 0.00000 0.03435 0.03415 1.89775 D37 -2.63823 0.00020 0.00000 0.00315 0.00289 -2.63533 D38 -0.98919 -0.00021 0.00000 0.00286 0.00242 -0.98677 D39 1.12329 0.00011 0.00000 0.00258 0.00338 1.12667 D40 -3.11238 -0.00001 0.00000 0.00218 0.00239 -3.10999 D41 1.04978 -0.00031 0.00000 -0.00626 -0.00678 1.04300 D42 -3.12093 0.00002 0.00000 -0.00654 -0.00581 -3.12674 D43 -1.07341 -0.00011 0.00000 -0.00694 -0.00680 -1.08021 D44 3.08315 -0.00020 0.00000 -0.00879 -0.01001 3.07315 D45 -1.08756 0.00013 0.00000 -0.00907 -0.00904 -1.09660 D46 0.95996 0.00000 0.00000 -0.00947 -0.01003 0.94993 D47 0.14918 0.00014 0.00000 -0.03786 -0.03816 0.11102 D48 -1.90429 -0.00035 0.00000 0.00657 0.00682 -1.89747 D49 2.57658 -0.00033 0.00000 0.06022 0.05964 2.63622 D50 1.99952 0.00002 0.00000 0.03293 0.03291 2.03243 D51 -0.02942 0.00000 0.00000 0.03923 0.03924 0.00982 D52 -2.12705 -0.00020 0.00000 0.03913 0.03906 -2.08799 D53 -0.02329 -0.00001 0.00000 0.03242 0.03239 0.00910 D54 -2.05223 -0.00004 0.00000 0.03872 0.03872 -2.01351 D55 2.13332 -0.00023 0.00000 0.03862 0.03854 2.17186 D56 -2.18469 0.00021 0.00000 0.03033 0.03016 -2.15453 D57 2.06956 0.00018 0.00000 0.03663 0.03649 2.10604 D58 -0.02807 -0.00001 0.00000 0.03653 0.03631 0.00823 D59 1.49726 -0.00006 0.00000 -0.00574 -0.00599 1.49126 D60 -2.99518 -0.00035 0.00000 0.02315 0.02338 -2.97179 D61 -1.16239 0.00009 0.00000 0.00344 0.00341 -1.15898 D62 -2.77965 -0.00002 0.00000 -0.00659 -0.00683 -2.78648 D63 -0.98889 -0.00031 0.00000 0.02230 0.02254 -0.96635 D64 0.84389 0.00013 0.00000 0.00259 0.00257 0.84646 D65 -0.60920 -0.00034 0.00000 -0.00531 -0.00544 -0.61464 D66 1.18155 -0.00063 0.00000 0.02359 0.02393 1.20549 D67 3.01434 -0.00019 0.00000 0.00387 0.00396 3.01830 D68 0.66559 0.00048 0.00000 -0.06352 -0.06403 0.60157 D69 -1.21996 0.00069 0.00000 0.00850 0.00866 -1.21131 D70 -3.05410 0.00025 0.00000 0.03032 0.03039 -3.02371 D71 2.83119 0.00011 0.00000 -0.05781 -0.05826 2.77293 D72 0.94563 0.00032 0.00000 0.01422 0.01443 0.96006 D73 -0.88850 -0.00012 0.00000 0.03604 0.03616 -0.85234 D74 -1.44281 0.00016 0.00000 -0.06196 -0.06243 -1.50524 D75 2.95482 0.00037 0.00000 0.01007 0.01025 2.96507 D76 1.12068 -0.00007 0.00000 0.03189 0.03198 1.15267 D77 2.28142 0.00000 0.00000 -0.02310 -0.02319 2.25823 D78 -1.88784 -0.00008 0.00000 -0.01890 -0.01885 -1.90670 D79 0.20743 0.00014 0.00000 -0.02483 -0.02485 0.18258 D80 -0.22009 -0.00023 0.00000 0.03921 0.03914 -0.18095 D81 -2.29138 -0.00006 0.00000 0.03464 0.03467 -2.25671 D82 1.86833 0.00003 0.00000 0.04072 0.04062 1.90895 Item Value Threshold Converged? Maximum Force 0.015976 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.130975 0.001800 NO RMS Displacement 0.030300 0.001200 NO Predicted change in Energy= 1.939202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820475 0.696987 1.483408 2 6 0 -0.824843 -0.698853 1.484396 3 1 0 -0.416079 1.243760 2.332201 4 1 0 -0.423726 -1.246618 2.334165 5 6 0 0.729072 0.700229 -0.888697 6 6 0 0.732587 -0.702342 -0.888540 7 6 0 -2.078268 0.779307 -0.696627 8 1 0 -3.075314 1.139536 -0.408452 9 1 0 -1.903036 1.175208 -1.705828 10 6 0 -2.078299 -0.778645 -0.699484 11 1 0 -1.893895 -1.170862 -1.708537 12 1 0 -3.078197 -1.139928 -0.422424 13 6 0 -1.066442 1.356867 0.275061 14 1 0 -0.936440 2.437114 0.234528 15 6 0 -1.074778 -1.359812 0.278128 16 1 0 -0.948083 -2.440412 0.238577 17 8 0 1.846367 1.147855 -0.193087 18 6 0 2.468995 0.003150 0.376953 19 1 0 3.538875 0.004101 0.128280 20 1 0 2.332334 0.003708 1.465676 21 8 0 1.849103 -1.144979 -0.190443 22 1 0 0.453242 1.316018 -1.735899 23 1 0 0.457913 -1.321286 -1.733632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395847 0.000000 3 H 1.087632 2.158612 0.000000 4 H 2.158425 1.087681 2.490391 0.000000 5 C 2.833371 3.162855 3.461355 3.937766 0.000000 6 C 3.161686 2.838384 3.934452 3.466861 1.402575 7 C 2.518209 2.917686 3.486027 4.003446 2.815014 8 H 2.976455 3.468020 3.820153 4.499622 3.859661 9 H 3.401744 3.853846 4.303651 4.937118 2.796659 10 C 2.919697 2.519295 4.005522 3.487067 3.178710 11 H 3.850922 3.400071 4.933750 4.302391 3.324616 12 H 3.479047 2.984646 4.511851 3.828365 4.254279 13 C 1.398587 2.397258 2.160460 3.380995 2.238164 14 H 2.145038 3.377708 2.468826 4.270976 2.655623 15 C 2.397456 1.398005 3.381078 2.159623 2.976428 16 H 3.377745 2.144826 4.270762 2.468113 3.734598 17 O 3.182132 3.655084 3.391893 4.156180 1.390176 18 C 3.539246 3.545223 3.699426 3.709506 2.261663 19 H 4.617401 4.623336 4.694218 4.704513 3.068196 20 H 3.228181 3.234457 3.137255 3.148564 2.932348 21 O 3.649831 3.186550 4.147391 3.398489 2.268660 22 H 3.517029 4.007930 4.160574 4.888926 1.083065 23 H 4.007125 3.519743 4.886135 4.162912 2.207706 6 7 8 9 10 6 C 0.000000 7 C 3.183241 0.000000 8 H 4.257125 1.098595 0.000000 9 H 3.337613 1.098148 1.748912 0.000000 10 C 2.818269 1.557954 2.181320 2.204764 0.000000 11 H 2.791113 2.204793 2.902398 2.346089 1.098193 12 H 3.864041 2.181401 2.279509 2.896201 1.098674 13 C 2.971669 1.517084 2.133070 2.157964 2.556169 14 H 3.728688 2.217914 2.583005 2.508325 3.537983 15 C 2.249433 2.555968 3.274183 3.323916 1.516751 16 H 2.667570 3.538151 4.214236 4.214896 2.217840 17 O 2.268786 3.973933 4.926398 4.043161 4.401231 18 C 2.261483 4.736307 5.713808 4.982605 4.737911 19 H 3.067285 5.730071 6.732369 5.860873 5.731538 20 H 2.932581 4.972979 5.834820 5.419336 4.975306 21 O 1.389200 4.402652 5.432902 4.664569 3.977161 22 H 2.206769 2.788672 3.774119 2.360673 3.445354 23 H 1.082921 3.452548 4.505047 3.436180 2.792184 11 12 13 14 15 11 H 0.000000 12 H 1.748604 0.000000 13 C 3.317944 3.281406 0.000000 14 H 4.208290 4.220656 1.088796 0.000000 15 C 2.157195 2.133731 2.716694 3.799695 0.000000 16 H 2.509496 2.581775 3.799298 4.877541 1.088720 17 O 4.654309 5.434876 2.957585 3.096620 3.878598 18 C 4.976181 5.719875 3.787116 4.188251 3.798126 19 H 5.854009 6.737783 4.802132 5.095025 4.813368 20 H 5.414448 5.843515 3.847114 4.257003 3.857184 21 O 4.039222 4.932761 3.869927 4.557547 2.968972 22 H 3.419703 4.497549 2.520927 2.659070 3.681198 23 H 2.356747 3.775743 3.678453 4.465808 2.529388 16 17 18 19 20 16 H 0.000000 17 O 4.568472 0.000000 18 C 4.203161 1.422308 0.000000 19 H 5.110832 2.067857 1.098400 0.000000 20 H 4.270905 2.072856 1.097266 1.801213 0.000000 21 O 3.112307 2.292836 1.422815 2.068163 2.072612 22 H 4.469120 2.085508 3.201722 3.836329 3.937414 23 H 2.668122 3.224553 3.202054 3.836104 3.937593 21 22 23 21 O 0.000000 22 H 3.223875 0.000000 23 H 2.085168 2.637309 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812020 -0.693872 1.483152 2 6 0 0.818381 0.701957 1.480174 3 1 0 0.405388 -1.237648 2.332801 4 1 0 0.416591 1.252712 2.327689 5 6 0 -0.733459 -0.701665 -0.891595 6 6 0 -0.734970 0.700904 -0.895437 7 6 0 2.073432 -0.784194 -0.694474 8 1 0 3.069466 -1.145020 -0.403561 9 1 0 1.899365 -1.182718 -1.702844 10 6 0 2.075693 0.773742 -0.701766 11 1 0 1.893581 1.163345 -1.712247 12 1 0 3.075630 1.134389 -0.424017 13 6 0 1.059116 -1.357542 0.277113 14 1 0 0.927640 -2.437713 0.239431 15 6 0 1.071329 1.359121 0.272461 16 1 0 0.946246 2.439782 0.229617 17 8 0 -1.852584 -1.145716 -0.196636 18 6 0 -2.474553 0.001494 0.369072 19 1 0 -3.544005 0.001358 0.118564 20 1 0 -2.339760 0.003843 1.458026 21 8 0 -1.852049 1.147117 -0.200523 22 1 0 -0.457057 -1.320258 -1.736565 23 1 0 -0.457963 1.317047 -1.741814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9297586 1.0043309 0.9391961 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4558238281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.015532 -0.000057 0.009058 Ang= 2.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491365774 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0095 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 0.000246961 0.000669152 0.000491002 2 6 0.000409102 -0.000588050 0.000572031 3 1 -0.000234785 0.000064189 0.000082931 4 1 -0.000253903 -0.000065005 0.000087077 5 6 -0.007978214 0.003896970 0.004748286 6 6 -0.007975259 -0.003738810 0.004689208 7 6 -0.000451302 0.000010942 0.000146259 8 1 0.000025295 0.000007259 -0.000022776 9 1 0.000024862 -0.000009824 0.000048994 10 6 -0.000459103 0.000002552 0.000038630 11 1 -0.000010988 -0.000009202 0.000045361 12 1 0.000043553 0.000011135 -0.000000944 13 6 0.008305023 -0.002549062 -0.005957512 14 1 -0.000016754 0.000060445 0.000068491 15 6 0.008341034 0.002457063 -0.006069214 16 1 -0.000022598 -0.000090693 0.000063384 17 8 0.000081713 0.000332643 0.000487678 18 6 -0.000058630 -0.000026937 -0.000145651 19 1 -0.000004839 0.000000501 -0.000083630 20 1 0.000105739 0.000003969 0.000091900 21 8 0.000180980 -0.000391142 0.000588224 22 1 -0.000099348 0.000008952 0.000000469 23 1 -0.000198539 -0.000057048 0.000029806 ------------------------------------------------------------------- Cartesian Forces: Max 0.008341034 RMS 0.002489274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009786833 RMS 0.001123255 Search for a saddle point. Step number 3 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 3 ITU= 0 0 0 Eigenvalues --- -0.04339 0.00041 0.00093 0.00199 0.00351 Eigenvalues --- 0.01395 0.01426 0.01616 0.01642 0.02261 Eigenvalues --- 0.02391 0.02520 0.02647 0.02950 0.03152 Eigenvalues --- 0.03671 0.04067 0.04274 0.04600 0.04648 Eigenvalues --- 0.04777 0.05369 0.05710 0.06118 0.07098 Eigenvalues --- 0.07280 0.08334 0.08433 0.08516 0.08907 Eigenvalues --- 0.09933 0.10281 0.10556 0.11539 0.11752 Eigenvalues --- 0.11777 0.13109 0.15069 0.18230 0.18500 Eigenvalues --- 0.24488 0.24880 0.26781 0.27180 0.28711 Eigenvalues --- 0.32148 0.32177 0.32395 0.32616 0.32918 Eigenvalues --- 0.33243 0.33557 0.34720 0.34751 0.35313 Eigenvalues --- 0.35358 0.35571 0.35898 0.35906 0.36394 Eigenvalues --- 0.37645 0.41277 0.44870 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 R6 1 0.59574 0.59456 -0.14195 0.14028 -0.13177 D49 D37 D15 D12 D9 1 0.12509 -0.12355 0.10800 0.10775 -0.10755 RFO step: Lambda0=3.155395940D-03 Lambda=-1.19963368D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02120537 RMS(Int)= 0.00073993 Iteration 2 RMS(Cart)= 0.00066238 RMS(Int)= 0.00044887 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00044887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63777 0.00051 0.00000 0.02411 0.02427 2.66204 R2 2.05533 0.00001 0.00000 -0.00027 -0.00027 2.05506 R3 2.64295 0.00040 0.00000 -0.02482 -0.02479 2.61815 R4 2.05542 0.00001 0.00000 -0.00004 -0.00004 2.05538 R5 2.64185 0.00052 0.00000 -0.02674 -0.02662 2.61523 R6 2.65048 0.00162 0.00000 -0.03558 -0.03530 2.61519 R7 4.22952 -0.00972 0.00000 0.06784 0.06787 4.29739 R8 2.62705 0.00029 0.00000 0.00100 0.00115 2.62821 R9 2.04670 0.00003 0.00000 -0.00349 -0.00349 2.04320 R10 4.25081 -0.00979 0.00000 0.12623 0.12603 4.37684 R11 2.62521 0.00041 0.00000 -0.00296 -0.00274 2.62246 R12 2.04642 0.00006 0.00000 -0.00432 -0.00432 2.04210 R13 2.07604 -0.00003 0.00000 0.00002 0.00002 2.07606 R14 2.07520 -0.00004 0.00000 0.00011 0.00011 2.07531 R15 2.94411 -0.00003 0.00000 0.00038 0.00051 2.94461 R16 2.86687 0.00016 0.00000 -0.00304 -0.00298 2.86390 R17 2.07528 -0.00004 0.00000 0.00020 0.00020 2.07548 R18 2.07619 -0.00004 0.00000 0.00032 0.00032 2.07651 R19 2.86624 0.00020 0.00000 -0.00424 -0.00420 2.86204 R20 2.05753 0.00006 0.00000 0.00004 0.00004 2.05756 R21 2.05738 0.00009 0.00000 -0.00011 -0.00011 2.05727 R22 2.68777 0.00031 0.00000 0.00106 0.00059 2.68836 R23 2.07568 0.00001 0.00000 0.00255 0.00255 2.07822 R24 2.07353 0.00008 0.00000 0.00002 0.00002 2.07355 R25 2.68873 0.00027 0.00000 0.00296 0.00252 2.69125 A1 2.09824 0.00010 0.00000 -0.00702 -0.00698 2.09126 A2 2.06222 -0.00023 0.00000 0.00352 0.00334 2.06556 A3 2.09723 0.00011 0.00000 -0.00039 -0.00038 2.09685 A4 2.09787 0.00011 0.00000 -0.00727 -0.00725 2.09061 A5 2.06319 -0.00024 0.00000 0.00670 0.00664 2.06982 A6 2.09664 0.00012 0.00000 -0.00153 -0.00153 2.09511 A7 1.87060 0.00046 0.00000 0.00658 0.00641 1.87701 A8 1.89644 -0.00015 0.00000 0.00715 0.00678 1.90322 A9 2.17643 -0.00006 0.00000 0.03097 0.03039 2.20682 A10 1.86514 -0.00024 0.00000 -0.03674 -0.03656 1.82858 A11 1.60642 -0.00021 0.00000 -0.04550 -0.04516 1.56125 A12 1.99656 0.00019 0.00000 0.01258 0.01047 2.00704 A13 1.86536 0.00051 0.00000 -0.00603 -0.00609 1.85927 A14 1.89726 -0.00014 0.00000 0.01098 0.01003 1.90729 A15 2.17831 -0.00004 0.00000 0.03934 0.03783 2.21614 A16 1.86712 -0.00026 0.00000 -0.03608 -0.03588 1.83124 A17 1.60470 -0.00028 0.00000 -0.05665 -0.05569 1.54900 A18 1.99753 0.00020 0.00000 0.01624 0.01319 2.01072 A19 1.84177 -0.00001 0.00000 -0.00209 -0.00211 1.83967 A20 1.90537 0.00022 0.00000 -0.00072 -0.00073 1.90463 A21 1.88858 0.00000 0.00000 -0.00393 -0.00391 1.88467 A22 1.93781 -0.00018 0.00000 -0.00064 -0.00056 1.93725 A23 1.92297 0.00000 0.00000 0.00195 0.00200 1.92497 A24 1.96264 -0.00003 0.00000 0.00485 0.00471 1.96735 A25 1.93781 -0.00015 0.00000 0.00029 0.00039 1.93820 A26 1.90540 0.00021 0.00000 -0.00143 -0.00143 1.90396 A27 1.96272 -0.00007 0.00000 0.00490 0.00473 1.96746 A28 1.84116 -0.00001 0.00000 -0.00352 -0.00355 1.83762 A29 1.92227 0.00001 0.00000 0.00147 0.00149 1.92376 A30 1.88978 0.00002 0.00000 -0.00239 -0.00232 1.88746 A31 1.74135 -0.00017 0.00000 -0.01566 -0.01541 1.72593 A32 2.08409 0.00016 0.00000 0.01355 0.01289 2.09698 A33 2.07063 -0.00017 0.00000 0.00606 0.00569 2.07632 A34 1.66124 -0.00007 0.00000 -0.01442 -0.01419 1.64706 A35 1.74765 0.00033 0.00000 -0.01819 -0.01830 1.72936 A36 2.01917 -0.00003 0.00000 0.00409 0.00372 2.02290 A37 1.73725 -0.00019 0.00000 -0.02780 -0.02750 1.70975 A38 2.08664 0.00015 0.00000 0.01839 0.01726 2.10390 A39 2.07122 -0.00015 0.00000 0.00831 0.00747 2.07869 A40 1.65621 -0.00005 0.00000 -0.02612 -0.02583 1.63039 A41 1.74951 0.00033 0.00000 -0.01407 -0.01402 1.73548 A42 2.01960 -0.00003 0.00000 0.00628 0.00553 2.02513 A43 1.86840 -0.00004 0.00000 -0.00102 -0.00201 1.86639 A44 1.91236 -0.00017 0.00000 0.00232 0.00262 1.91498 A45 1.92062 -0.00003 0.00000 -0.00152 -0.00114 1.91948 A46 1.87433 0.00041 0.00000 0.00356 0.00219 1.87652 A47 1.92404 -0.00001 0.00000 -0.00239 -0.00241 1.92164 A48 1.91217 -0.00017 0.00000 0.00182 0.00214 1.91431 A49 1.91966 -0.00002 0.00000 -0.00361 -0.00326 1.91640 A50 1.86862 -0.00008 0.00000 -0.00184 -0.00268 1.86594 D1 -0.00005 0.00001 0.00000 0.00191 0.00188 0.00184 D2 -2.90138 0.00007 0.00000 0.01186 0.01182 -2.88956 D3 2.90128 -0.00007 0.00000 -0.01612 -0.01605 2.88522 D4 -0.00005 -0.00002 0.00000 -0.00618 -0.00612 -0.00617 D5 -1.13015 0.00038 0.00000 -0.01427 -0.01435 -1.14451 D6 0.64434 0.00024 0.00000 -0.03696 -0.03706 0.60728 D7 -3.00298 0.00016 0.00000 0.01508 0.01509 -2.98789 D8 1.77132 0.00029 0.00000 -0.03324 -0.03329 1.73803 D9 -2.73738 0.00016 0.00000 -0.05593 -0.05599 -2.79337 D10 -0.10151 0.00007 0.00000 -0.00389 -0.00385 -0.10536 D11 1.12655 -0.00035 0.00000 0.00982 0.00972 1.13627 D12 -0.64022 -0.00022 0.00000 0.05253 0.05275 -0.58747 D13 2.99923 -0.00014 0.00000 -0.02145 -0.02158 2.97766 D14 -1.77495 -0.00029 0.00000 0.02057 0.02049 -1.75446 D15 2.74146 -0.00016 0.00000 0.06329 0.06352 2.80498 D16 0.09773 -0.00008 0.00000 -0.01069 -0.01081 0.08692 D17 0.00275 0.00001 0.00000 0.00194 0.00192 0.00467 D18 -2.00688 0.00012 0.00000 0.04169 0.04189 -1.96499 D19 1.83043 0.00004 0.00000 -0.05786 -0.05874 1.77169 D20 2.01238 -0.00010 0.00000 -0.03399 -0.03410 1.97828 D21 0.00275 0.00001 0.00000 0.00576 0.00587 0.00862 D22 -2.44313 -0.00008 0.00000 -0.09379 -0.09476 -2.53788 D23 -1.83044 -0.00005 0.00000 0.04094 0.04146 -1.78897 D24 2.44312 0.00006 0.00000 0.08069 0.08143 2.52455 D25 -0.00276 -0.00003 0.00000 -0.01886 -0.01920 -0.02195 D26 0.98252 0.00016 0.00000 0.00365 0.00349 0.98601 D27 -1.13038 0.00004 0.00000 -0.00342 -0.00333 -1.13371 D28 3.10583 0.00002 0.00000 -0.00055 -0.00054 3.10528 D29 -1.04790 0.00022 0.00000 0.01033 0.01052 -1.03739 D30 3.12238 0.00010 0.00000 0.00326 0.00370 3.12608 D31 1.07540 0.00008 0.00000 0.00614 0.00649 1.08189 D32 -3.07726 0.00013 0.00000 0.02012 0.01962 -3.05764 D33 1.09302 0.00002 0.00000 0.01305 0.01280 1.10583 D34 -0.95396 0.00000 0.00000 0.01593 0.01559 -0.93837 D35 -0.11542 -0.00001 0.00000 0.04915 0.04930 -0.06612 D36 1.89775 0.00034 0.00000 0.04137 0.04128 1.93904 D37 -2.63533 0.00004 0.00000 -0.02570 -0.02576 -2.66109 D38 -0.98677 -0.00015 0.00000 -0.00554 -0.00552 -0.99229 D39 1.12667 -0.00005 0.00000 0.00140 0.00152 1.12819 D40 -3.10999 -0.00003 0.00000 -0.00124 -0.00118 -3.11116 D41 1.04300 -0.00019 0.00000 -0.01348 -0.01388 1.02912 D42 -3.12674 -0.00009 0.00000 -0.00654 -0.00684 -3.13359 D43 -1.08021 -0.00007 0.00000 -0.00918 -0.00954 -1.08975 D44 3.07315 -0.00013 0.00000 -0.02328 -0.02316 3.04999 D45 -1.09660 -0.00003 0.00000 -0.01635 -0.01612 -1.11272 D46 0.94993 -0.00001 0.00000 -0.01898 -0.01882 0.93111 D47 0.11102 0.00000 0.00000 -0.05838 -0.05861 0.05241 D48 -1.89747 -0.00039 0.00000 -0.03814 -0.03804 -1.93551 D49 2.63622 -0.00001 0.00000 0.04023 0.03998 2.67620 D50 2.03243 0.00001 0.00000 0.00903 0.00905 2.04148 D51 0.00982 -0.00001 0.00000 0.01399 0.01398 0.02381 D52 -2.08799 -0.00014 0.00000 0.01482 0.01484 -2.07315 D53 0.00910 -0.00001 0.00000 0.01236 0.01236 0.02146 D54 -2.01351 -0.00003 0.00000 0.01732 0.01730 -1.99621 D55 2.17186 -0.00016 0.00000 0.01815 0.01816 2.19002 D56 -2.15453 0.00014 0.00000 0.00670 0.00665 -2.14788 D57 2.10604 0.00012 0.00000 0.01166 0.01159 2.11763 D58 0.00823 0.00000 0.00000 0.01249 0.01244 0.02067 D59 1.49126 -0.00004 0.00000 0.03013 0.03015 1.52141 D60 -2.97179 -0.00025 0.00000 0.00627 0.00630 -2.96549 D61 -1.15898 0.00008 0.00000 -0.02088 -0.02092 -1.17989 D62 -2.78648 -0.00005 0.00000 0.02649 0.02652 -2.75996 D63 -0.96635 -0.00025 0.00000 0.00262 0.00268 -0.96367 D64 0.84646 0.00008 0.00000 -0.02452 -0.02454 0.82192 D65 -0.61464 -0.00030 0.00000 0.03065 0.03076 -0.58388 D66 1.20549 -0.00050 0.00000 0.00679 0.00692 1.21240 D67 3.01830 -0.00017 0.00000 -0.02036 -0.02030 2.99800 D68 0.60157 0.00028 0.00000 -0.05360 -0.05386 0.54770 D69 -1.21131 0.00050 0.00000 -0.00940 -0.00938 -1.22069 D70 -3.02371 0.00016 0.00000 0.01870 0.01869 -3.00502 D71 2.77293 0.00004 0.00000 -0.04854 -0.04876 2.72418 D72 0.96006 0.00026 0.00000 -0.00434 -0.00427 0.95578 D73 -0.85234 -0.00007 0.00000 0.02375 0.02379 -0.82855 D74 -1.50524 0.00004 0.00000 -0.05328 -0.05348 -1.55872 D75 2.96507 0.00026 0.00000 -0.00908 -0.00899 2.95607 D76 1.15267 -0.00007 0.00000 0.01901 0.01908 1.17174 D77 2.25823 0.00000 0.00000 -0.07971 -0.07991 2.17831 D78 -1.90670 -0.00014 0.00000 -0.08215 -0.08195 -1.98865 D79 0.18258 0.00007 0.00000 -0.08524 -0.08522 0.09736 D80 -0.18095 -0.00006 0.00000 0.08880 0.08873 -0.09222 D81 -2.25671 0.00001 0.00000 0.08295 0.08312 -2.17360 D82 1.90895 0.00014 0.00000 0.08704 0.08680 1.99575 Item Value Threshold Converged? Maximum Force 0.009787 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.108404 0.001800 NO RMS Displacement 0.021145 0.001200 NO Predicted change in Energy= 1.036552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822075 0.701510 1.476608 2 6 0 -0.832449 -0.707140 1.479359 3 1 0 -0.382421 1.240706 2.312437 4 1 0 -0.402067 -1.248951 2.318533 5 6 0 0.740238 0.692443 -0.894826 6 6 0 0.751840 -0.691400 -0.899157 7 6 0 -2.079004 0.778630 -0.700441 8 1 0 -3.079649 1.139681 -0.426065 9 1 0 -1.891836 1.174915 -1.707407 10 6 0 -2.082005 -0.779582 -0.705314 11 1 0 -1.874819 -1.171338 -1.710232 12 1 0 -3.090710 -1.137782 -0.456991 13 6 0 -1.085447 1.358990 0.285863 14 1 0 -0.938987 2.436714 0.235043 15 6 0 -1.111938 -1.369712 0.296940 16 1 0 -0.972209 -2.448287 0.248610 17 8 0 1.826362 1.153126 -0.158351 18 6 0 2.477886 0.008494 0.379404 19 1 0 3.537673 0.012523 0.085668 20 1 0 2.389699 0.006190 1.473129 21 8 0 1.835337 -1.142862 -0.158847 22 1 0 0.435121 1.334706 -1.709338 23 1 0 0.442073 -1.341470 -1.704901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408690 0.000000 3 H 1.087491 2.165790 0.000000 4 H 2.165535 1.087659 2.489743 0.000000 5 C 2.839825 3.173158 3.442018 3.924226 0.000000 6 C 3.172013 2.857893 3.915854 3.463509 1.383898 7 C 2.515027 2.917693 3.488458 4.004673 2.827250 8 H 2.984762 3.477254 3.845080 4.517503 3.874442 9 H 3.392116 3.849662 4.294392 4.929780 2.796584 10 C 2.922642 2.517822 4.009609 3.490866 3.188703 11 H 3.843407 3.387551 4.922100 4.290218 3.313170 12 H 3.502643 3.005768 4.545521 3.865837 4.268207 13 C 1.385468 2.399444 2.148310 3.376406 2.274080 14 H 2.136841 3.382822 2.460847 4.267709 2.671869 15 C 2.401166 1.383919 3.377678 2.146006 3.017175 16 H 3.384042 2.136789 4.268009 2.459278 3.755543 17 O 3.145038 3.634825 3.315295 4.107411 1.390787 18 C 3.545965 3.560948 3.665559 3.692630 2.260723 19 H 4.627831 4.643087 4.672694 4.700910 3.041266 20 H 3.286179 3.300169 3.148511 3.175539 2.966290 21 O 3.624674 3.160800 4.087431 3.339857 2.260365 22 H 3.483064 3.992951 4.105105 4.857974 1.081216 23 H 3.986708 3.488021 4.846280 4.112074 2.209508 6 7 8 9 10 6 C 0.000000 7 C 3.195958 0.000000 8 H 4.272819 1.098604 0.000000 9 H 3.335479 1.098205 1.747564 0.000000 10 C 2.841835 1.558222 2.181019 2.204634 0.000000 11 H 2.790613 2.205390 2.905427 2.346316 1.098299 12 H 3.893579 2.180700 2.277700 2.889534 1.098844 13 C 2.997331 1.515510 2.128798 2.158071 2.559111 14 H 3.732345 2.219011 2.588782 2.504629 3.540525 15 C 2.316122 2.558389 3.269812 3.331782 1.514527 16 H 2.715946 3.541000 4.215448 4.218922 2.219503 17 O 2.259572 3.960554 4.913328 4.028032 4.394298 18 C 2.259160 4.745990 5.728400 4.980942 4.752923 19 H 3.037475 5.722931 6.732110 5.834881 5.730083 20 H 2.965966 5.028954 5.899620 5.460153 5.035790 21 O 1.387748 4.394033 5.425726 4.654239 3.971922 22 H 2.204951 2.765488 3.746790 2.332438 3.437179 23 H 1.080634 3.443776 4.493780 3.432103 2.772339 11 12 13 14 15 11 H 0.000000 12 H 1.746462 0.000000 13 C 3.318142 3.287368 0.000000 14 H 4.204511 4.229166 1.088816 0.000000 15 C 2.156404 2.130197 2.728853 3.810855 0.000000 16 H 2.506465 2.589082 3.809143 4.885132 1.088662 17 O 4.637910 5.432775 2.952683 3.074006 3.899437 18 C 4.970375 5.746544 3.811815 4.194296 3.846179 19 H 5.824247 6.749306 4.819366 5.093084 4.855316 20 H 5.450365 5.921902 3.913606 4.303540 3.941826 21 O 4.021551 4.935064 3.871436 4.545920 2.990926 22 H 3.408238 4.484758 2.508694 2.623588 3.705728 23 H 2.323137 3.752243 3.686318 4.466025 2.534387 16 17 18 19 20 16 H 0.000000 17 O 4.579059 0.000000 18 C 4.237456 1.422620 0.000000 19 H 5.140152 2.071016 1.099748 0.000000 20 H 4.338932 2.072326 1.097277 1.800814 0.000000 21 O 3.122895 2.296005 1.424150 2.071870 2.071469 22 H 4.486109 2.091431 3.208515 3.820476 3.964016 23 H 2.653572 3.245163 3.211116 3.823895 3.963497 21 22 23 21 O 0.000000 22 H 3.240828 0.000000 23 H 2.090673 2.676188 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796868 -0.693042 1.479988 2 6 0 0.814479 0.715511 1.471207 3 1 0 0.347682 -1.223050 2.316625 4 1 0 0.380108 1.266441 2.302352 5 6 0 -0.746108 -0.695681 -0.904089 6 6 0 -0.750542 0.688119 -0.919925 7 6 0 2.070985 -0.794593 -0.686039 8 1 0 3.067500 -1.158443 -0.400553 9 1 0 1.889944 -1.198253 -1.691194 10 6 0 2.082055 0.763489 -0.703736 11 1 0 1.885043 1.147953 -1.713505 12 1 0 3.090548 1.118600 -0.450166 13 6 0 1.066489 -1.361699 0.296890 14 1 0 0.914895 -2.439048 0.253766 15 6 0 1.106953 1.366831 0.285681 16 1 0 0.973179 2.445666 0.227323 17 8 0 -1.840524 -1.144715 -0.172713 18 6 0 -2.490477 0.007633 0.350260 19 1 0 -3.547855 0.006561 0.047943 20 1 0 -2.411146 0.018552 1.444611 21 8 0 -1.837663 1.151206 -0.192214 22 1 0 -0.437714 -1.346216 -1.710765 23 1 0 -0.430909 1.329905 -1.728452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9276778 1.0025728 0.9362429 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1233825588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002818 0.001427 0.001575 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490224178 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550909 -0.000250520 0.000786081 2 6 0.000504235 0.000211465 0.000956739 3 1 -0.000261607 0.000044365 0.000113608 4 1 -0.000257307 -0.000028893 0.000107059 5 6 -0.000864964 0.002280348 0.000260862 6 6 -0.001269627 -0.002267096 0.000512363 7 6 -0.000316953 -0.000045220 0.000067874 8 1 -0.000009217 -0.000014821 -0.000031255 9 1 0.000041594 -0.000012049 0.000036566 10 6 -0.000457920 0.000014059 0.000006831 11 1 0.000003524 0.000028704 0.000022448 12 1 0.000020406 0.000012787 0.000012292 13 6 0.001126632 0.000225481 -0.001730655 14 1 -0.000108177 0.000058567 0.000068536 15 6 0.001731222 -0.000067376 -0.002154367 16 1 -0.000224222 -0.000097471 0.000124975 17 8 0.000016996 0.000408425 0.000572924 18 6 0.000019064 -0.000080359 0.000018280 19 1 -0.000013318 -0.000011286 -0.000201001 20 1 0.000069041 0.000024011 -0.000087759 21 8 0.000167229 -0.000409211 0.000723791 22 1 -0.000224721 -0.000017315 -0.000080401 23 1 -0.000242819 -0.000006595 -0.000105794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280348 RMS 0.000650204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001773345 RMS 0.000277339 Search for a saddle point. Step number 4 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03902 0.00057 0.00070 0.00128 0.00351 Eigenvalues --- 0.01398 0.01426 0.01626 0.01640 0.02259 Eigenvalues --- 0.02386 0.02517 0.02645 0.02940 0.03063 Eigenvalues --- 0.03668 0.04066 0.04262 0.04583 0.04634 Eigenvalues --- 0.04752 0.05325 0.05671 0.06095 0.07092 Eigenvalues --- 0.07280 0.08327 0.08419 0.08513 0.08897 Eigenvalues --- 0.09926 0.10280 0.10550 0.11537 0.11741 Eigenvalues --- 0.11770 0.13083 0.15032 0.18212 0.18477 Eigenvalues --- 0.24475 0.24875 0.26727 0.27172 0.28677 Eigenvalues --- 0.32148 0.32204 0.32397 0.32622 0.32855 Eigenvalues --- 0.33240 0.33557 0.34698 0.34755 0.35312 Eigenvalues --- 0.35357 0.35575 0.35897 0.35902 0.36386 Eigenvalues --- 0.37637 0.41245 0.44883 Eigenvectors required to have negative eigenvalues: R7 R10 D24 D22 D37 1 0.60867 0.58109 0.14894 -0.14732 -0.13302 D49 R6 D6 D12 D65 1 0.12964 -0.12214 -0.11033 0.10691 0.10636 RFO step: Lambda0=1.270276707D-04 Lambda=-3.62588063D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04610191 RMS(Int)= 0.00209072 Iteration 2 RMS(Cart)= 0.00253598 RMS(Int)= 0.00070417 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00070416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66204 0.00017 0.00000 0.00478 0.00463 2.66667 R2 2.05506 0.00000 0.00000 0.00053 0.00053 2.05559 R3 2.61815 0.00102 0.00000 -0.00864 -0.00856 2.60960 R4 2.05538 0.00000 0.00000 -0.00121 -0.00121 2.05417 R5 2.61523 0.00111 0.00000 0.00796 0.00774 2.62297 R6 2.61519 0.00177 0.00000 0.00017 0.00015 2.61534 R7 4.29739 -0.00131 0.00000 0.20156 0.20134 4.49872 R8 2.62821 0.00026 0.00000 -0.01347 -0.01333 2.61488 R9 2.04320 0.00011 0.00000 -0.00249 -0.00249 2.04072 R10 4.37684 -0.00164 0.00000 -0.17011 -0.17017 4.20666 R11 2.62246 0.00042 0.00000 0.01213 0.01230 2.63476 R12 2.04210 0.00015 0.00000 0.00329 0.00329 2.04539 R13 2.07606 0.00000 0.00000 0.00150 0.00150 2.07756 R14 2.07531 -0.00003 0.00000 -0.00024 -0.00024 2.07506 R15 2.94461 0.00019 0.00000 -0.00124 -0.00060 2.94402 R16 2.86390 0.00026 0.00000 -0.00487 -0.00467 2.85923 R17 2.07548 -0.00003 0.00000 0.00059 0.00059 2.07607 R18 2.07651 -0.00002 0.00000 -0.00134 -0.00134 2.07518 R19 2.86204 0.00032 0.00000 0.00449 0.00479 2.86684 R20 2.05756 0.00004 0.00000 -0.00073 -0.00073 2.05683 R21 2.05727 0.00006 0.00000 0.00156 0.00156 2.05883 R22 2.68836 0.00043 0.00000 0.00594 0.00555 2.69391 R23 2.07822 0.00004 0.00000 0.00453 0.00453 2.08275 R24 2.07355 -0.00009 0.00000 -0.00082 -0.00082 2.07274 R25 2.69125 0.00033 0.00000 -0.00605 -0.00642 2.68483 A1 2.09126 0.00002 0.00000 -0.00175 -0.00212 2.08913 A2 2.06556 -0.00004 0.00000 0.00845 0.00892 2.07447 A3 2.09685 0.00005 0.00000 -0.00109 -0.00145 2.09540 A4 2.09061 0.00004 0.00000 0.00221 0.00207 2.09269 A5 2.06982 -0.00008 0.00000 -0.00762 -0.00740 2.06243 A6 2.09511 0.00006 0.00000 0.00279 0.00264 2.09776 A7 1.87701 -0.00006 0.00000 -0.04111 -0.04118 1.83583 A8 1.90322 -0.00009 0.00000 0.00996 0.00760 1.91082 A9 2.20682 -0.00004 0.00000 0.02812 0.02652 2.23334 A10 1.82858 0.00003 0.00000 -0.02676 -0.02634 1.80224 A11 1.56125 -0.00001 0.00000 -0.02289 -0.02191 1.53934 A12 2.00704 0.00018 0.00000 0.01744 0.01640 2.02344 A13 1.85927 0.00007 0.00000 0.04068 0.04033 1.89960 A14 1.90729 -0.00011 0.00000 -0.00687 -0.00728 1.90002 A15 2.21614 -0.00006 0.00000 -0.01009 -0.01026 2.20587 A16 1.83124 -0.00001 0.00000 -0.02948 -0.02857 1.80267 A17 1.54900 -0.00009 0.00000 0.00331 0.00335 1.55235 A18 2.01072 0.00020 0.00000 0.00639 0.00667 2.01738 A19 1.83967 0.00002 0.00000 -0.00319 -0.00318 1.83649 A20 1.90463 -0.00002 0.00000 -0.00136 -0.00151 1.90313 A21 1.88467 -0.00002 0.00000 0.00113 0.00118 1.88584 A22 1.93725 -0.00005 0.00000 0.00021 0.00029 1.93754 A23 1.92497 -0.00005 0.00000 -0.00016 -0.00026 1.92471 A24 1.96735 0.00012 0.00000 0.00295 0.00305 1.97040 A25 1.93820 -0.00004 0.00000 -0.00211 -0.00212 1.93607 A26 1.90396 -0.00002 0.00000 0.00334 0.00322 1.90719 A27 1.96746 0.00008 0.00000 0.00017 0.00038 1.96783 A28 1.83762 0.00002 0.00000 0.00130 0.00134 1.83895 A29 1.92376 -0.00004 0.00000 -0.00197 -0.00198 1.92179 A30 1.88746 -0.00001 0.00000 -0.00053 -0.00066 1.88681 A31 1.72593 -0.00002 0.00000 -0.04934 -0.04868 1.67725 A32 2.09698 -0.00008 0.00000 0.01392 0.01245 2.10943 A33 2.07632 -0.00004 0.00000 0.00601 0.00525 2.08157 A34 1.64706 0.00005 0.00000 -0.02373 -0.02390 1.62316 A35 1.72936 0.00008 0.00000 0.01203 0.01205 1.74141 A36 2.02290 0.00007 0.00000 0.00751 0.00746 2.03035 A37 1.70975 0.00002 0.00000 0.01722 0.01743 1.72718 A38 2.10390 -0.00009 0.00000 -0.00234 -0.00328 2.10062 A39 2.07869 -0.00004 0.00000 -0.00756 -0.00774 2.07095 A40 1.63039 0.00009 0.00000 0.03260 0.03258 1.66296 A41 1.73548 0.00007 0.00000 -0.00962 -0.00965 1.72583 A42 2.02513 0.00006 0.00000 -0.00663 -0.00650 2.01864 A43 1.86639 -0.00015 0.00000 0.00465 0.00040 1.86679 A44 1.91498 -0.00017 0.00000 -0.00101 -0.00020 1.91477 A45 1.91948 -0.00016 0.00000 -0.00810 -0.00707 1.91241 A46 1.87652 0.00056 0.00000 0.00457 0.00086 1.87738 A47 1.92164 0.00008 0.00000 -0.00292 -0.00300 1.91864 A48 1.91431 -0.00019 0.00000 0.00359 0.00449 1.91880 A49 1.91640 -0.00011 0.00000 0.00406 0.00501 1.92141 A50 1.86594 -0.00019 0.00000 0.00566 0.00147 1.86741 D1 0.00184 0.00001 0.00000 0.00306 0.00309 0.00492 D2 -2.88956 -0.00013 0.00000 0.01433 0.01432 -2.87524 D3 2.88522 0.00016 0.00000 0.02701 0.02703 2.91225 D4 -0.00617 0.00002 0.00000 0.03827 0.03826 0.03209 D5 -1.14451 0.00000 0.00000 0.00666 0.00693 -1.13758 D6 0.60728 0.00003 0.00000 -0.04835 -0.04857 0.55872 D7 -2.98789 -0.00007 0.00000 0.02100 0.02103 -2.96686 D8 1.73803 0.00015 0.00000 0.03059 0.03086 1.76889 D9 -2.79337 0.00017 0.00000 -0.02442 -0.02463 -2.81800 D10 -0.10536 0.00008 0.00000 0.04493 0.04497 -0.06039 D11 1.13627 0.00004 0.00000 0.02794 0.02801 1.16429 D12 -0.58747 -0.00006 0.00000 -0.02077 -0.02073 -0.60820 D13 2.97766 0.00012 0.00000 0.02492 0.02491 3.00257 D14 -1.75446 -0.00010 0.00000 0.03933 0.03937 -1.71509 D15 2.80498 -0.00020 0.00000 -0.00938 -0.00937 2.79561 D16 0.08692 -0.00002 0.00000 0.03630 0.03627 0.12319 D17 0.00467 0.00001 0.00000 0.00833 0.00841 0.01308 D18 -1.96499 0.00004 0.00000 0.02519 0.02487 -1.94012 D19 1.77169 -0.00008 0.00000 0.04180 0.04141 1.81310 D20 1.97828 -0.00003 0.00000 -0.03896 -0.03882 1.93946 D21 0.00862 0.00000 0.00000 -0.02210 -0.02237 -0.01375 D22 -2.53788 -0.00012 0.00000 -0.00549 -0.00582 -2.54370 D23 -1.78897 0.00010 0.00000 0.05917 0.06000 -1.72898 D24 2.52455 0.00013 0.00000 0.07602 0.07645 2.60100 D25 -0.02195 0.00001 0.00000 0.09263 0.09300 0.07104 D26 0.98601 0.00005 0.00000 -0.00454 -0.00402 0.98199 D27 -1.13371 0.00012 0.00000 -0.00427 -0.00451 -1.13822 D28 3.10528 0.00003 0.00000 -0.00880 -0.00881 3.09648 D29 -1.03739 0.00017 0.00000 0.01532 0.01623 -1.02116 D30 3.12608 0.00024 0.00000 0.01559 0.01573 -3.14137 D31 1.08189 0.00015 0.00000 0.01106 0.01144 1.09332 D32 -3.05764 -0.00002 0.00000 0.00688 0.00771 -3.04993 D33 1.10583 0.00005 0.00000 0.00715 0.00722 1.11304 D34 -0.93837 -0.00004 0.00000 0.00262 0.00292 -0.93545 D35 -0.06612 0.00009 0.00000 0.11538 0.11539 0.04927 D36 1.93904 -0.00001 0.00000 0.05915 0.05879 1.99782 D37 -2.66109 0.00005 0.00000 0.02506 0.02529 -2.63581 D38 -0.99229 -0.00007 0.00000 -0.01829 -0.01813 -1.01041 D39 1.12819 -0.00014 0.00000 -0.01146 -0.01111 1.11707 D40 -3.11116 -0.00005 0.00000 -0.01264 -0.01224 -3.12340 D41 1.02912 -0.00017 0.00000 -0.02170 -0.02252 1.00660 D42 -3.13359 -0.00024 0.00000 -0.01487 -0.01551 3.13409 D43 -1.08975 -0.00015 0.00000 -0.01605 -0.01663 -1.10639 D44 3.04999 0.00001 0.00000 -0.01719 -0.01756 3.03243 D45 -1.11272 -0.00006 0.00000 -0.01036 -0.01055 -1.12327 D46 0.93111 0.00003 0.00000 -0.01154 -0.01168 0.91943 D47 0.05241 -0.00008 0.00000 -0.08003 -0.08008 -0.02767 D48 -1.93551 -0.00011 0.00000 -0.10897 -0.10888 -2.04439 D49 2.67620 -0.00006 0.00000 -0.10005 -0.10039 2.57581 D50 2.04148 -0.00003 0.00000 -0.02316 -0.02317 2.01831 D51 0.02381 -0.00002 0.00000 -0.02552 -0.02550 -0.00169 D52 -2.07315 -0.00005 0.00000 -0.02725 -0.02713 -2.10027 D53 0.02146 -0.00001 0.00000 -0.01859 -0.01859 0.00287 D54 -1.99621 -0.00001 0.00000 -0.02095 -0.02092 -2.01713 D55 2.19002 -0.00004 0.00000 -0.02269 -0.02254 2.16747 D56 -2.14788 0.00000 0.00000 -0.02076 -0.02077 -2.16865 D57 2.11763 0.00001 0.00000 -0.02312 -0.02309 2.09454 D58 0.02067 -0.00002 0.00000 -0.02486 -0.02472 -0.00405 D59 1.52141 -0.00004 0.00000 0.04221 0.04233 1.56374 D60 -2.96549 -0.00005 0.00000 -0.02741 -0.02726 -2.99275 D61 -1.17989 0.00008 0.00000 -0.02466 -0.02472 -1.20461 D62 -2.75996 -0.00005 0.00000 0.03896 0.03906 -2.72090 D63 -0.96367 -0.00006 0.00000 -0.03066 -0.03053 -0.99420 D64 0.82192 0.00007 0.00000 -0.02791 -0.02798 0.79394 D65 -0.58388 -0.00007 0.00000 0.04130 0.04151 -0.54237 D66 1.21240 -0.00008 0.00000 -0.02832 -0.02809 1.18432 D67 2.99800 0.00005 0.00000 -0.02557 -0.02554 2.97246 D68 0.54770 0.00011 0.00000 0.01595 0.01591 0.56362 D69 -1.22069 0.00004 0.00000 -0.02387 -0.02412 -1.24481 D70 -3.00502 -0.00010 0.00000 -0.02865 -0.02875 -3.03377 D71 2.72418 0.00008 0.00000 0.01180 0.01190 2.73608 D72 0.95578 0.00002 0.00000 -0.02802 -0.02813 0.92765 D73 -0.82855 -0.00012 0.00000 -0.03280 -0.03276 -0.86131 D74 -1.55872 0.00008 0.00000 0.01202 0.01208 -1.54664 D75 2.95607 0.00002 0.00000 -0.02781 -0.02795 2.92813 D76 1.17174 -0.00012 0.00000 -0.03259 -0.03258 1.13916 D77 2.17831 -0.00009 0.00000 -0.15654 -0.15714 2.02118 D78 -1.98865 -0.00020 0.00000 -0.16599 -0.16546 -2.15411 D79 0.09736 -0.00010 0.00000 -0.16297 -0.16293 -0.06557 D80 -0.09222 0.00010 0.00000 0.14980 0.14958 0.05735 D81 -2.17360 0.00008 0.00000 0.14632 0.14677 -2.02683 D82 1.99575 0.00018 0.00000 0.14507 0.14440 2.14016 Item Value Threshold Converged? Maximum Force 0.001773 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.279126 0.001800 NO RMS Displacement 0.046287 0.001200 NO Predicted change in Energy=-1.769779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848659 0.715600 1.478667 2 6 0 -0.828273 -0.695361 1.469045 3 1 0 -0.419989 1.255045 2.320384 4 1 0 -0.389294 -1.236678 2.303244 5 6 0 0.770996 0.673482 -0.897861 6 6 0 0.734353 -0.709355 -0.855269 7 6 0 -2.106793 0.788859 -0.701146 8 1 0 -3.123949 1.119057 -0.446122 9 1 0 -1.911113 1.202566 -1.699309 10 6 0 -2.068850 -0.768408 -0.724596 11 1 0 -1.850925 -1.140476 -1.735052 12 1 0 -3.065443 -1.159005 -0.479365 13 6 0 -1.152725 1.385766 0.310158 14 1 0 -1.011767 2.464001 0.263055 15 6 0 -1.078472 -1.346107 0.268832 16 1 0 -0.936293 -2.425172 0.220028 17 8 0 1.820879 1.131448 -0.121499 18 6 0 2.504340 -0.017625 0.373194 19 1 0 3.528593 -0.044352 -0.032904 20 1 0 2.537406 0.017926 1.468963 21 8 0 1.782790 -1.163671 -0.056314 22 1 0 0.462356 1.321637 -1.704597 23 1 0 0.441444 -1.369074 -1.661812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411141 0.000000 3 H 1.087772 2.166924 0.000000 4 H 2.168486 1.087020 2.491971 0.000000 5 C 2.876272 3.167592 3.480483 3.904107 0.000000 6 C 3.159697 2.800791 3.908471 3.393649 1.383978 7 C 2.517907 2.923569 3.491745 4.009858 2.886811 8 H 3.007413 3.497157 3.870846 4.537272 3.946290 9 H 3.386071 3.848784 4.287673 4.928110 2.848852 10 C 2.923271 2.521196 4.010612 3.493994 3.189639 11 H 3.844157 3.392666 4.922668 4.295748 3.296331 12 H 3.501737 3.002698 4.545840 3.861440 4.272168 13 C 1.380938 2.404033 2.143595 3.381187 2.380622 14 H 2.135702 3.386688 2.458532 4.271401 2.780634 15 C 2.401489 1.388013 3.377641 2.150761 2.976650 16 H 3.384715 2.136342 4.268731 2.459982 3.710279 17 O 3.140048 3.589578 3.316558 4.046265 1.383735 18 C 3.605869 3.573027 3.736701 3.685688 2.257806 19 H 4.692836 4.654239 4.776787 4.714771 2.977881 20 H 3.457208 3.440432 3.316861 3.291751 3.025197 21 O 3.579435 3.060014 4.043652 3.207926 2.259880 22 H 3.495599 3.975677 4.121097 4.830431 1.079901 23 H 3.984074 3.445045 4.846231 4.053310 2.205507 6 7 8 9 10 6 C 0.000000 7 C 3.215666 0.000000 8 H 4.289171 1.099397 0.000000 9 H 3.371399 1.098076 1.745973 0.000000 10 C 2.806868 1.557906 2.180207 2.204469 0.000000 11 H 2.764696 2.203806 2.896104 2.344087 1.098611 12 H 3.844729 2.182286 2.279056 2.897889 1.098136 13 C 3.051035 1.513037 2.128102 2.155614 2.559388 14 H 3.790748 2.221456 2.602522 2.500182 3.541376 15 C 2.226071 2.560543 3.282098 3.326049 1.517064 16 H 2.625138 3.542404 4.217956 4.218365 2.218077 17 O 2.259981 3.984967 4.955488 4.052444 4.370717 18 C 2.262845 4.802829 5.800083 5.027957 4.762655 19 H 2.987690 5.735709 6.766135 5.824269 5.686305 20 H 3.030181 5.183850 6.077087 5.588438 5.162133 21 O 1.394257 4.399664 5.425761 4.684381 3.929117 22 H 2.218168 2.809145 3.806098 2.376460 3.425740 23 H 1.082375 3.474632 4.514501 3.485579 2.746042 11 12 13 14 15 11 H 0.000000 12 H 1.747040 0.000000 13 C 3.324494 3.279893 0.000000 14 H 4.205813 4.230242 1.088430 0.000000 15 C 2.157433 2.131398 2.733194 3.810696 0.000000 16 H 2.511838 2.574025 3.818142 4.889944 1.089485 17 O 4.609482 5.408363 3.015514 3.153960 3.833650 18 C 4.967275 5.749095 3.917601 4.305067 3.822604 19 H 5.747869 6.702469 4.906899 5.195603 4.796943 20 H 5.555633 6.047567 4.102546 4.475950 4.046663 21 O 4.002821 4.866658 3.905276 4.590376 2.885450 22 H 3.378490 4.483319 2.582990 2.711031 3.658610 23 H 2.304902 3.706827 3.744220 4.528730 2.457246 16 17 18 19 20 16 H 0.000000 17 O 4.513112 0.000000 18 C 4.202106 1.425555 0.000000 19 H 5.066309 2.075245 1.102146 0.000000 20 H 4.426641 2.069520 1.096844 1.800538 0.000000 21 O 3.010176 2.296361 1.420752 2.073946 2.071736 22 H 4.438353 2.094744 3.206327 3.749972 4.009611 23 H 2.560239 3.244690 3.197375 3.733459 4.014796 21 22 23 21 O 0.000000 22 H 3.261462 0.000000 23 H 2.102147 2.691132 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812438 -0.728219 1.463094 2 6 0 0.767084 0.682116 1.477882 3 1 0 0.374996 -1.290139 2.285370 4 1 0 0.300210 1.200573 2.311455 5 6 0 -0.754874 -0.671578 -0.947978 6 6 0 -0.743871 0.710697 -0.880217 7 6 0 2.119475 -0.740227 -0.688967 8 1 0 3.136488 -1.057159 -0.417099 9 1 0 1.953286 -1.139239 -1.698393 10 6 0 2.054264 0.816310 -0.685816 11 1 0 1.852082 1.202658 -1.694183 12 1 0 3.038071 1.219764 -0.411496 13 6 0 1.154130 -1.371817 0.290056 14 1 0 1.033518 -2.451325 0.220817 15 6 0 1.032050 1.358644 0.295222 16 1 0 0.871742 2.435767 0.262270 17 8 0 -1.813290 -1.161711 -0.203500 18 6 0 -2.527905 -0.033841 0.295944 19 1 0 -3.543261 -0.017686 -0.132444 20 1 0 -2.584504 -0.089696 1.389902 21 8 0 -1.817627 1.132177 -0.097047 22 1 0 -0.416985 -1.299609 -1.758900 23 1 0 -0.445059 1.389850 -1.668252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9377720 1.0026016 0.9335414 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1586604226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.014811 0.003124 -0.009534 Ang= -2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490135991 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394407 -0.000506255 0.000479164 2 6 -0.001141948 -0.000186760 -0.001033256 3 1 -0.000101406 0.000014952 -0.000038527 4 1 -0.000085918 -0.000029040 -0.000012412 5 6 -0.001195249 -0.001240181 0.000241520 6 6 -0.000232524 -0.000432449 -0.000416488 7 6 -0.000410753 0.000023095 -0.000135758 8 1 0.000090402 -0.000007360 -0.000065405 9 1 0.000119737 -0.000003986 -0.000009764 10 6 0.000259356 -0.000107026 0.000456038 11 1 -0.000014165 -0.000011266 0.000018469 12 1 -0.000094995 0.000067176 0.000148700 13 6 0.001921163 -0.000341100 -0.001284261 14 1 -0.000510423 0.000187706 0.000168658 15 6 -0.000427806 0.000504038 0.001480325 16 1 0.000087874 0.000220761 -0.000085946 17 8 0.001246891 0.000809109 0.001789220 18 6 0.000133790 0.000570128 -0.000324224 19 1 -0.000156150 0.000097838 -0.000416032 20 1 -0.000472056 -0.000207242 -0.000601092 21 8 0.000081555 0.000123438 -0.000081789 22 1 -0.000273472 0.000018841 -0.000170332 23 1 0.000781692 0.000435584 -0.000106808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921163 RMS 0.000579310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465040 RMS 0.000289009 Search for a saddle point. Step number 5 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00048 0.00071 0.00300 0.00395 Eigenvalues --- 0.01398 0.01425 0.01626 0.01643 0.02259 Eigenvalues --- 0.02389 0.02516 0.02641 0.02968 0.03064 Eigenvalues --- 0.03668 0.04066 0.04262 0.04573 0.04631 Eigenvalues --- 0.04740 0.05323 0.05664 0.06103 0.07090 Eigenvalues --- 0.07280 0.08323 0.08411 0.08514 0.08889 Eigenvalues --- 0.09908 0.10279 0.10531 0.11533 0.11743 Eigenvalues --- 0.11772 0.13061 0.15003 0.18192 0.18456 Eigenvalues --- 0.24458 0.24874 0.26518 0.27157 0.28536 Eigenvalues --- 0.32137 0.32149 0.32396 0.32604 0.32639 Eigenvalues --- 0.33236 0.33556 0.34676 0.34758 0.35308 Eigenvalues --- 0.35357 0.35575 0.35893 0.35894 0.36385 Eigenvalues --- 0.37622 0.41137 0.44861 Eigenvectors required to have negative eigenvalues: R7 R10 D24 D22 D49 1 0.60093 0.58999 0.14965 -0.14744 0.13272 D37 R6 D6 D12 D65 1 -0.13103 -0.12160 -0.10989 0.10728 0.10646 RFO step: Lambda0=2.138423349D-06 Lambda=-1.00222182D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.06225991 RMS(Int)= 0.01860527 Iteration 2 RMS(Cart)= 0.02465503 RMS(Int)= 0.00261373 Iteration 3 RMS(Cart)= 0.00087286 RMS(Int)= 0.00249108 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00249108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66667 -0.00027 0.00000 0.00403 0.00325 2.66992 R2 2.05559 -0.00006 0.00000 -0.00168 -0.00168 2.05391 R3 2.60960 0.00030 0.00000 0.00662 0.00609 2.61569 R4 2.05417 -0.00003 0.00000 0.00017 0.00017 2.05434 R5 2.62297 -0.00113 0.00000 -0.01391 -0.01412 2.60884 R6 2.61534 -0.00020 0.00000 -0.00485 -0.00505 2.61029 R7 4.49872 -0.00108 0.00000 -0.18607 -0.18630 4.31243 R8 2.61488 0.00147 0.00000 0.01470 0.01486 2.62974 R9 2.04072 0.00022 0.00000 0.00422 0.00422 2.04494 R10 4.20666 0.00104 0.00000 0.18299 0.18265 4.38931 R11 2.63476 -0.00034 0.00000 -0.01253 -0.01220 2.62256 R12 2.04539 -0.00040 0.00000 -0.00263 -0.00263 2.04277 R13 2.07756 -0.00010 0.00000 -0.00176 -0.00176 2.07580 R14 2.07506 0.00003 0.00000 0.00105 0.00105 2.07611 R15 2.94402 -0.00027 0.00000 -0.00071 0.00103 2.94505 R16 2.85923 -0.00001 0.00000 0.00456 0.00525 2.86448 R17 2.07607 -0.00002 0.00000 -0.00065 -0.00065 2.07542 R18 2.07518 0.00010 0.00000 0.00173 0.00173 2.07691 R19 2.86684 -0.00045 0.00000 -0.00596 -0.00530 2.86153 R20 2.05683 0.00011 0.00000 0.00185 0.00185 2.05868 R21 2.05883 -0.00020 0.00000 -0.00125 -0.00125 2.05758 R22 2.69391 -0.00079 0.00000 -0.00933 -0.00987 2.68404 R23 2.08275 0.00001 0.00000 0.00860 0.00860 2.09135 R24 2.07274 -0.00062 0.00000 -0.00343 -0.00343 2.06931 R25 2.68483 -0.00004 0.00000 0.00322 0.00254 2.68737 A1 2.08913 0.00017 0.00000 0.00371 0.00340 2.09254 A2 2.07447 -0.00021 0.00000 -0.00653 -0.00600 2.06847 A3 2.09540 0.00006 0.00000 0.00284 0.00258 2.09798 A4 2.09269 -0.00013 0.00000 -0.00265 -0.00321 2.08948 A5 2.06243 0.00025 0.00000 0.00708 0.00786 2.07029 A6 2.09776 -0.00014 0.00000 0.00055 0.00009 2.09784 A7 1.83583 0.00042 0.00000 0.04473 0.04456 1.88039 A8 1.91082 0.00015 0.00000 -0.00555 -0.00903 1.90179 A9 2.23334 -0.00006 0.00000 -0.00785 -0.00697 2.22637 A10 1.80224 -0.00014 0.00000 -0.04750 -0.04443 1.75781 A11 1.53934 -0.00036 0.00000 -0.00796 -0.00823 1.53111 A12 2.02344 -0.00006 0.00000 0.01642 0.01833 2.04177 A13 1.89960 -0.00050 0.00000 -0.04171 -0.04169 1.85791 A14 1.90002 -0.00010 0.00000 0.00310 -0.00267 1.89734 A15 2.20587 -0.00005 0.00000 0.02252 0.02243 2.22831 A16 1.80267 0.00041 0.00000 -0.03381 -0.03170 1.77098 A17 1.55235 0.00052 0.00000 -0.00236 -0.00193 1.55042 A18 2.01738 -0.00009 0.00000 0.02079 0.02230 2.03968 A19 1.83649 -0.00001 0.00000 0.00059 0.00061 1.83710 A20 1.90313 -0.00001 0.00000 0.00454 0.00438 1.90750 A21 1.88584 0.00011 0.00000 0.00413 0.00407 1.88991 A22 1.93754 0.00015 0.00000 -0.00119 -0.00108 1.93646 A23 1.92471 -0.00002 0.00000 -0.00551 -0.00548 1.91923 A24 1.97040 -0.00020 0.00000 -0.00204 -0.00202 1.96838 A25 1.93607 -0.00010 0.00000 -0.00063 -0.00044 1.93563 A26 1.90719 -0.00002 0.00000 -0.00108 -0.00128 1.90591 A27 1.96783 0.00015 0.00000 0.00286 0.00285 1.97068 A28 1.83895 0.00006 0.00000 -0.00097 -0.00097 1.83799 A29 1.92179 -0.00002 0.00000 0.00188 0.00181 1.92360 A30 1.88681 -0.00008 0.00000 -0.00241 -0.00235 1.88446 A31 1.67725 0.00019 0.00000 0.01137 0.01192 1.68917 A32 2.10943 -0.00015 0.00000 0.00162 0.00080 2.11023 A33 2.08157 0.00015 0.00000 -0.00702 -0.00754 2.07403 A34 1.62316 0.00006 0.00000 0.02917 0.02847 1.65163 A35 1.74141 0.00002 0.00000 -0.00847 -0.00838 1.73303 A36 2.03035 -0.00011 0.00000 -0.00648 -0.00574 2.02462 A37 1.72718 0.00022 0.00000 -0.04861 -0.04764 1.67954 A38 2.10062 0.00001 0.00000 0.01021 0.00907 2.10969 A39 2.07095 0.00000 0.00000 0.00598 0.00503 2.07598 A40 1.66296 -0.00017 0.00000 -0.01413 -0.01506 1.64790 A41 1.72583 0.00003 0.00000 0.01352 0.01367 1.73950 A42 2.01864 -0.00005 0.00000 0.00687 0.00747 2.02611 A43 1.86679 -0.00071 0.00000 -0.01036 -0.02706 1.83972 A44 1.91477 -0.00029 0.00000 0.00827 0.01152 1.92629 A45 1.91241 -0.00017 0.00000 0.00291 0.00645 1.91885 A46 1.87738 0.00061 0.00000 -0.00347 -0.01717 1.86021 A47 1.91864 0.00045 0.00000 -0.00111 -0.00133 1.91731 A48 1.91880 -0.00006 0.00000 0.00425 0.00690 1.92570 A49 1.92141 -0.00055 0.00000 -0.01081 -0.00663 1.91477 A50 1.86741 0.00003 0.00000 -0.00601 -0.02299 1.84443 D1 0.00492 -0.00011 0.00000 -0.01001 -0.01005 -0.00513 D2 -2.87524 0.00000 0.00000 -0.03117 -0.03100 -2.90625 D3 2.91225 -0.00002 0.00000 -0.00958 -0.00981 2.90245 D4 0.03209 0.00010 0.00000 -0.03075 -0.03076 0.00133 D5 -1.13758 -0.00010 0.00000 -0.03084 -0.03036 -1.16794 D6 0.55872 0.00006 0.00000 0.01085 0.01088 0.56959 D7 -2.96686 -0.00028 0.00000 -0.02598 -0.02575 -2.99261 D8 1.76889 0.00001 0.00000 -0.03030 -0.03001 1.73888 D9 -2.81800 0.00017 0.00000 0.01139 0.01123 -2.80677 D10 -0.06039 -0.00017 0.00000 -0.02544 -0.02539 -0.08579 D11 1.16429 -0.00029 0.00000 -0.01063 -0.01140 1.15288 D12 -0.60820 -0.00023 0.00000 0.03398 0.03409 -0.57410 D13 3.00257 -0.00012 0.00000 -0.02243 -0.02271 2.97986 D14 -1.71509 -0.00018 0.00000 -0.03137 -0.03196 -1.74705 D15 2.79561 -0.00012 0.00000 0.01324 0.01354 2.80915 D16 0.12319 0.00000 0.00000 -0.04317 -0.04326 0.07992 D17 0.01308 -0.00012 0.00000 -0.00928 -0.00933 0.00375 D18 -1.94012 -0.00031 0.00000 0.04984 0.04851 -1.89161 D19 1.81310 0.00013 0.00000 -0.03559 -0.03602 1.77708 D20 1.93946 -0.00003 0.00000 -0.04444 -0.04306 1.89640 D21 -0.01375 -0.00021 0.00000 0.01468 0.01479 0.00104 D22 -2.54370 0.00023 0.00000 -0.07074 -0.06975 -2.61345 D23 -1.72898 0.00003 0.00000 -0.03297 -0.03274 -1.76172 D24 2.60100 -0.00015 0.00000 0.02615 0.02510 2.62610 D25 0.07104 0.00029 0.00000 -0.05927 -0.05943 0.01161 D26 0.98199 -0.00009 0.00000 0.01767 0.01683 0.99882 D27 -1.13822 0.00003 0.00000 0.01000 0.00929 -1.12893 D28 3.09648 0.00012 0.00000 0.01145 0.01017 3.10665 D29 -1.02116 -0.00036 0.00000 0.02596 0.02915 -0.99200 D30 -3.14137 -0.00024 0.00000 0.01829 0.02162 -3.11975 D31 1.09332 -0.00015 0.00000 0.01974 0.02250 1.11582 D32 -3.04993 -0.00020 0.00000 0.01485 0.01514 -3.03478 D33 1.11304 -0.00008 0.00000 0.00718 0.00761 1.12065 D34 -0.93545 0.00001 0.00000 0.00863 0.00849 -0.92696 D35 0.04927 0.00028 0.00000 0.17927 0.17803 0.22730 D36 1.99782 0.00074 0.00000 0.20518 0.20405 2.20188 D37 -2.63581 0.00024 0.00000 0.17652 0.17635 -2.45946 D38 -1.01041 0.00013 0.00000 0.00540 0.00521 -1.00520 D39 1.11707 0.00014 0.00000 0.00246 0.00266 1.11973 D40 -3.12340 0.00006 0.00000 0.00885 0.00938 -3.11403 D41 1.00660 0.00000 0.00000 -0.02540 -0.02819 0.97841 D42 3.13409 0.00002 0.00000 -0.02834 -0.03075 3.10334 D43 -1.10639 -0.00007 0.00000 -0.02194 -0.02403 -1.13041 D44 3.03243 0.00008 0.00000 -0.00775 -0.00853 3.02389 D45 -1.12327 0.00010 0.00000 -0.01070 -0.01109 -1.13436 D46 0.91943 0.00001 0.00000 -0.00430 -0.00437 0.91507 D47 -0.02767 0.00005 0.00000 -0.20306 -0.20129 -0.22896 D48 -2.04439 0.00046 0.00000 -0.14025 -0.13846 -2.18285 D49 2.57581 -0.00032 0.00000 -0.12640 -0.12584 2.44998 D50 2.01831 0.00003 0.00000 -0.01126 -0.01127 2.00703 D51 -0.00169 0.00002 0.00000 -0.00908 -0.00910 -0.01078 D52 -2.10027 0.00004 0.00000 -0.00714 -0.00710 -2.10737 D53 0.00287 -0.00003 0.00000 -0.01398 -0.01399 -0.01112 D54 -2.01713 -0.00004 0.00000 -0.01180 -0.01181 -2.02894 D55 2.16747 -0.00002 0.00000 -0.00987 -0.00981 2.15766 D56 -2.16865 0.00003 0.00000 -0.00423 -0.00442 -2.17307 D57 2.09454 0.00002 0.00000 -0.00206 -0.00224 2.09230 D58 -0.00405 0.00004 0.00000 -0.00012 -0.00024 -0.00429 D59 1.56374 -0.00013 0.00000 0.01169 0.01160 1.57534 D60 -2.99275 0.00011 0.00000 0.04316 0.04340 -2.94936 D61 -1.20461 0.00015 0.00000 0.04767 0.04768 -1.15693 D62 -2.72090 -0.00009 0.00000 0.01178 0.01168 -2.70921 D63 -0.99420 0.00015 0.00000 0.04326 0.04347 -0.95073 D64 0.79394 0.00018 0.00000 0.04777 0.04776 0.84169 D65 -0.54237 -0.00006 0.00000 0.00445 0.00459 -0.53778 D66 1.18432 0.00018 0.00000 0.03592 0.03638 1.22070 D67 2.97246 0.00022 0.00000 0.04044 0.04066 3.01312 D68 0.56362 0.00018 0.00000 -0.01733 -0.01760 0.54602 D69 -1.24481 0.00002 0.00000 0.04659 0.04613 -1.19867 D70 -3.03377 0.00008 0.00000 0.03721 0.03702 -2.99675 D71 2.73608 0.00015 0.00000 -0.01464 -0.01469 2.72138 D72 0.92765 -0.00001 0.00000 0.04928 0.04904 0.97669 D73 -0.86131 0.00005 0.00000 0.03990 0.03992 -0.82139 D74 -1.54664 0.00017 0.00000 -0.01613 -0.01618 -1.56282 D75 2.92813 0.00001 0.00000 0.04779 0.04755 2.97567 D76 1.13916 0.00007 0.00000 0.03841 0.03843 1.17759 D77 2.02118 -0.00013 0.00000 -0.29380 -0.29514 1.72603 D78 -2.15411 0.00014 0.00000 -0.28815 -0.28530 -2.43941 D79 -0.06557 -0.00026 0.00000 -0.30155 -0.29970 -0.36527 D80 0.05735 0.00017 0.00000 0.31036 0.30980 0.36715 D81 -2.02683 0.00019 0.00000 0.30004 0.30229 -1.72453 D82 2.14016 0.00002 0.00000 0.30565 0.30380 2.44396 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.546565 0.001800 NO RMS Displacement 0.081804 0.001200 NO Predicted change in Energy=-9.222761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867770 0.698956 1.473166 2 6 0 -0.882098 -0.713830 1.474844 3 1 0 -0.448487 1.237430 2.319073 4 1 0 -0.468618 -1.255966 2.321562 5 6 0 0.755523 0.688567 -0.814728 6 6 0 0.768502 -0.692665 -0.821247 7 6 0 -2.081730 0.778731 -0.737937 8 1 0 -3.091193 1.152949 -0.519821 9 1 0 -1.840262 1.164288 -1.737953 10 6 0 -2.097513 -0.779624 -0.730361 11 1 0 -1.875107 -1.178616 -1.729126 12 1 0 -3.112982 -1.129682 -0.497558 13 6 0 -1.127245 1.360985 0.285607 14 1 0 -0.980507 2.439603 0.242484 15 6 0 -1.152454 -1.373777 0.292784 16 1 0 -1.016281 -2.453156 0.248827 17 8 0 1.740810 1.145991 0.055055 18 6 0 2.549252 0.013178 0.338792 19 1 0 3.460985 0.023784 -0.288429 20 1 0 2.826636 0.008180 1.398095 21 8 0 1.760117 -1.132628 0.044271 22 1 0 0.467764 1.349398 -1.621891 23 1 0 0.503271 -1.351994 -1.635782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412860 0.000000 3 H 1.086881 2.169829 0.000000 4 H 2.168137 1.087110 2.493478 0.000000 5 C 2.805288 3.144942 3.401705 3.887935 0.000000 6 C 3.142980 2.827890 3.881744 3.424181 1.381308 7 C 2.523695 2.926304 3.496169 4.012811 2.839723 8 H 3.020218 3.513354 3.879478 4.555681 3.885852 9 H 3.387265 3.842847 4.289738 4.921250 2.795846 10 C 2.924722 2.518827 4.010840 3.492053 3.209753 11 H 3.846385 3.386372 4.925488 4.288621 3.353015 12 H 3.502663 3.006683 4.542704 3.867305 4.286252 13 C 1.384163 2.404005 2.147315 3.380434 2.282038 14 H 2.134746 3.387114 2.457740 4.271045 2.682839 15 C 2.402200 1.380539 3.379322 2.144167 3.019970 16 H 3.384800 2.132224 4.269512 2.455490 3.760434 17 O 3.002593 3.514881 3.150740 3.973414 1.391600 18 C 3.665124 3.686912 3.795622 3.827485 2.237012 19 H 4.721990 4.745059 4.853450 4.887903 2.835217 20 H 3.759181 3.779140 3.617415 3.648226 3.106287 21 O 3.507453 3.033683 3.958514 3.188812 2.250298 22 H 3.433089 3.958384 4.047623 4.818251 1.082134 23 H 3.968842 3.464463 4.822016 4.076072 2.213967 6 7 8 9 10 6 C 0.000000 7 C 3.208701 0.000000 8 H 4.288869 1.098468 0.000000 9 H 3.330807 1.098632 1.746082 0.000000 10 C 2.868773 1.558453 2.183247 2.204589 0.000000 11 H 2.837086 2.203714 2.894388 2.343179 1.098267 12 H 3.919397 2.182499 2.282844 2.901843 1.099052 13 C 3.006070 1.515817 2.132858 2.154502 2.560433 14 H 3.741879 2.220904 2.586810 2.507537 3.543664 15 C 2.322724 2.561099 3.286850 3.322461 1.514259 16 H 2.725773 3.543160 4.230849 4.208580 2.220041 17 O 2.256977 3.921164 4.866086 4.004909 4.365501 18 C 2.239414 4.815746 5.818154 4.990567 4.833637 19 H 2.836664 5.611924 6.652789 5.612940 5.633620 20 H 3.106860 5.408182 6.325315 5.740325 5.422011 21 O 1.387800 4.361757 5.392335 4.627621 3.950439 22 H 2.213932 2.758071 3.730862 2.318345 3.450827 23 H 1.080986 3.468190 4.521094 3.440097 2.812734 11 12 13 14 15 11 H 0.000000 12 H 1.746851 0.000000 13 C 3.326863 3.280231 0.000000 14 H 4.216523 4.223140 1.089408 0.000000 15 C 2.156023 2.127884 2.734887 3.817586 0.000000 16 H 2.504862 2.589369 3.815932 4.892894 1.088823 17 O 4.654240 5.389190 2.885328 3.018961 3.844050 18 C 5.027087 5.836651 3.916126 4.284391 3.953275 19 H 5.656434 6.677669 4.813469 5.083788 4.855389 20 H 5.770128 6.337767 4.324452 4.662788 4.354845 21 O 4.044984 4.903129 3.822723 4.506788 2.933083 22 H 3.448390 4.497966 2.486511 2.600371 3.702265 23 H 2.386515 3.797666 3.702779 4.483937 2.541903 16 17 18 19 20 16 H 0.000000 17 O 4.537946 0.000000 18 C 4.336349 1.420334 0.000000 19 H 5.144880 2.082386 1.106696 0.000000 20 H 4.706060 2.068185 1.095030 1.801945 0.000000 21 O 3.081237 2.278727 1.422093 2.083491 2.066821 22 H 4.490144 2.115223 3.156319 3.534791 4.059982 23 H 2.659577 3.260424 3.154152 3.529334 4.056169 21 22 23 21 O 0.000000 22 H 3.256796 0.000000 23 H 2.109588 2.701661 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773297 -0.691292 1.466276 2 6 0 0.796564 0.721342 1.456334 3 1 0 0.315243 -1.219671 2.298330 4 1 0 0.351173 1.273482 2.280091 5 6 0 -0.751850 -0.691538 -0.888202 6 6 0 -0.755721 0.689634 -0.907217 7 6 0 2.078997 -0.798077 -0.690755 8 1 0 3.075941 -1.176401 -0.426927 9 1 0 1.877510 -1.191075 -1.696712 10 6 0 2.104398 0.760161 -0.696004 11 1 0 1.926911 1.151562 -1.706694 12 1 0 3.111346 1.106166 -0.423517 13 6 0 1.078449 -1.365430 0.296522 14 1 0 0.926777 -2.443488 0.256570 15 6 0 1.120796 1.369085 0.281093 16 1 0 0.993496 2.448829 0.222080 17 8 0 -1.775883 -1.135254 -0.056925 18 6 0 -2.588333 0.004886 0.182566 19 1 0 -3.472820 -0.005828 -0.482523 20 1 0 -2.910158 0.020996 1.229113 21 8 0 -1.780165 1.143253 -0.088234 22 1 0 -0.434494 -1.361257 -1.676730 23 1 0 -0.452131 1.340068 -1.715486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9620054 1.0053392 0.9317091 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1849907709 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.015312 0.002214 0.009944 Ang= 2.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490317654 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002756921 0.000428902 -0.001101731 2 6 -0.000221482 0.000884188 0.000749362 3 1 0.000382144 -0.000091772 -0.000234816 4 1 0.000319314 0.000010078 -0.000223687 5 6 -0.002291504 0.001459742 -0.001561222 6 6 -0.001108937 0.001553161 -0.001489384 7 6 0.000759928 -0.000138552 0.000326070 8 1 -0.000018087 -0.000020170 0.000303113 9 1 -0.000118492 -0.000152384 -0.000027031 10 6 0.000302813 0.000386942 -0.000235170 11 1 0.000090312 -0.000049304 0.000038194 12 1 0.000106361 0.000095148 -0.000032062 13 6 -0.000650620 -0.000845331 0.002188337 14 1 -0.000133233 -0.000257499 -0.000138431 15 6 -0.000281268 -0.000445319 0.000156223 16 1 -0.000261188 -0.000113525 -0.000150229 17 8 0.004145516 0.000494580 0.000120395 18 6 -0.000733115 -0.000510287 0.000919599 19 1 -0.001808921 -0.000130800 -0.000851505 20 1 -0.001811380 0.000155368 -0.000774945 21 8 0.005248985 -0.002063031 0.002041046 22 1 0.001232906 -0.000487144 0.000006923 23 1 -0.000393131 -0.000162991 -0.000029050 ------------------------------------------------------------------- Cartesian Forces: Max 0.005248985 RMS 0.001197537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003642529 RMS 0.000631584 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00069 0.00103 0.00305 0.00429 Eigenvalues --- 0.01399 0.01425 0.01626 0.01643 0.02258 Eigenvalues --- 0.02391 0.02514 0.02638 0.02982 0.03062 Eigenvalues --- 0.03668 0.04066 0.04262 0.04566 0.04633 Eigenvalues --- 0.04726 0.05322 0.05662 0.06104 0.07089 Eigenvalues --- 0.07280 0.08321 0.08409 0.08518 0.08886 Eigenvalues --- 0.09841 0.10279 0.10445 0.11521 0.11754 Eigenvalues --- 0.11774 0.13002 0.14934 0.18158 0.18400 Eigenvalues --- 0.24406 0.24851 0.25728 0.27052 0.27970 Eigenvalues --- 0.31656 0.31895 0.32152 0.32391 0.32575 Eigenvalues --- 0.33232 0.33553 0.34632 0.34767 0.35296 Eigenvalues --- 0.35357 0.35575 0.35856 0.35883 0.36384 Eigenvalues --- 0.37568 0.40793 0.44824 Eigenvectors required to have negative eigenvalues: R7 R10 D22 D24 D49 1 0.59508 0.59428 -0.15182 0.15077 0.12648 D37 R6 D6 D12 D65 1 -0.12628 -0.12075 -0.10966 0.10888 0.10620 RFO step: Lambda0=3.818899496D-05 Lambda=-6.92427283D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02726447 RMS(Int)= 0.00098208 Iteration 2 RMS(Cart)= 0.00117990 RMS(Int)= 0.00041139 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00041139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66992 -0.00025 0.00000 -0.00262 -0.00272 2.66720 R2 2.05391 -0.00008 0.00000 0.00041 0.00041 2.05432 R3 2.61569 -0.00151 0.00000 -0.00251 -0.00259 2.61310 R4 2.05434 -0.00006 0.00000 -0.00001 -0.00001 2.05433 R5 2.60884 0.00042 0.00000 0.00488 0.00487 2.61371 R6 2.61029 0.00102 0.00000 0.00449 0.00460 2.61489 R7 4.31243 0.00204 0.00000 0.04380 0.04379 4.35621 R8 2.62974 0.00168 0.00000 0.00071 0.00076 2.63050 R9 2.04494 -0.00063 0.00000 -0.00159 -0.00159 2.04335 R10 4.38931 0.00074 0.00000 -0.04395 -0.04398 4.34533 R11 2.62256 0.00364 0.00000 0.00940 0.00947 2.63203 R12 2.04277 0.00022 0.00000 0.00077 0.00077 2.04354 R13 2.07580 0.00007 0.00000 0.00048 0.00048 2.07628 R14 2.07611 -0.00006 0.00000 -0.00047 -0.00047 2.07564 R15 2.94505 -0.00060 0.00000 -0.00194 -0.00177 2.94328 R16 2.86448 -0.00076 0.00000 -0.00233 -0.00225 2.86222 R17 2.07542 0.00000 0.00000 0.00002 0.00002 2.07544 R18 2.07691 -0.00013 0.00000 -0.00062 -0.00062 2.07629 R19 2.86153 -0.00037 0.00000 0.00109 0.00115 2.86268 R20 2.05868 -0.00027 0.00000 -0.00089 -0.00089 2.05780 R21 2.05758 0.00009 0.00000 0.00020 0.00020 2.05777 R22 2.68404 -0.00097 0.00000 0.00177 0.00164 2.68568 R23 2.09135 -0.00101 0.00000 -0.00554 -0.00554 2.08581 R24 2.06931 -0.00121 0.00000 -0.00138 -0.00138 2.06793 R25 2.68737 -0.00167 0.00000 -0.00168 -0.00184 2.68553 A1 2.09254 -0.00024 0.00000 -0.00210 -0.00214 2.09040 A2 2.06847 0.00042 0.00000 0.00118 0.00117 2.06964 A3 2.09798 -0.00026 0.00000 -0.00164 -0.00167 2.09631 A4 2.08948 0.00021 0.00000 0.00135 0.00130 2.09078 A5 2.07029 -0.00026 0.00000 -0.00207 -0.00200 2.06829 A6 2.09784 0.00003 0.00000 -0.00066 -0.00070 2.09715 A7 1.88039 -0.00066 0.00000 -0.01374 -0.01376 1.86663 A8 1.90179 -0.00049 0.00000 0.00216 0.00148 1.90327 A9 2.22637 0.00006 0.00000 -0.00648 -0.00627 2.22010 A10 1.75781 0.00122 0.00000 0.03087 0.03131 1.78911 A11 1.53111 0.00055 0.00000 0.01217 0.01206 1.54316 A12 2.04177 -0.00006 0.00000 -0.00960 -0.00961 2.03215 A13 1.85791 0.00012 0.00000 0.01185 0.01183 1.86974 A14 1.89734 0.00017 0.00000 0.00671 0.00571 1.90305 A15 2.22831 0.00003 0.00000 -0.01041 -0.01028 2.21803 A16 1.77098 0.00048 0.00000 0.01896 0.01919 1.79017 A17 1.55042 -0.00039 0.00000 -0.00184 -0.00179 1.54863 A18 2.03968 -0.00029 0.00000 -0.01100 -0.01073 2.02894 A19 1.83710 0.00011 0.00000 0.00077 0.00077 1.83787 A20 1.90750 -0.00011 0.00000 -0.00163 -0.00164 1.90586 A21 1.88991 -0.00022 0.00000 -0.00313 -0.00314 1.88677 A22 1.93646 -0.00013 0.00000 0.00010 0.00012 1.93658 A23 1.91923 0.00008 0.00000 0.00314 0.00316 1.92239 A24 1.96838 0.00026 0.00000 0.00062 0.00059 1.96897 A25 1.93563 0.00017 0.00000 0.00087 0.00091 1.93654 A26 1.90591 -0.00015 0.00000 -0.00047 -0.00048 1.90543 A27 1.97068 -0.00002 0.00000 -0.00105 -0.00111 1.96957 A28 1.83799 0.00002 0.00000 0.00073 0.00072 1.83871 A29 1.92360 -0.00005 0.00000 -0.00046 -0.00045 1.92315 A30 1.88446 0.00002 0.00000 0.00049 0.00052 1.88498 A31 1.68917 0.00086 0.00000 0.00928 0.00931 1.69847 A32 2.11023 -0.00017 0.00000 -0.00300 -0.00302 2.10722 A33 2.07403 0.00007 0.00000 0.00331 0.00322 2.07725 A34 1.65163 -0.00049 0.00000 -0.01101 -0.01106 1.64058 A35 1.73303 -0.00017 0.00000 0.00474 0.00472 1.73775 A36 2.02462 0.00001 0.00000 -0.00170 -0.00160 2.02301 A37 1.67954 0.00063 0.00000 0.02160 0.02169 1.70123 A38 2.10969 -0.00037 0.00000 -0.00519 -0.00525 2.10443 A39 2.07598 0.00036 0.00000 0.00183 0.00168 2.07765 A40 1.64790 -0.00037 0.00000 -0.00274 -0.00282 1.64508 A41 1.73950 -0.00016 0.00000 -0.00288 -0.00290 1.73660 A42 2.02611 -0.00005 0.00000 -0.00335 -0.00329 2.02282 A43 1.83972 -0.00045 0.00000 0.01607 0.01335 1.85307 A44 1.92629 -0.00110 0.00000 -0.01109 -0.01050 1.91580 A45 1.91885 -0.00104 0.00000 -0.00646 -0.00590 1.91295 A46 1.86021 0.00252 0.00000 0.01850 0.01626 1.87647 A47 1.91731 0.00167 0.00000 0.01157 0.01152 1.92883 A48 1.92570 -0.00126 0.00000 -0.01009 -0.00968 1.91602 A49 1.91477 -0.00081 0.00000 -0.00251 -0.00174 1.91304 A50 1.84443 -0.00154 0.00000 0.01146 0.00862 1.85304 D1 -0.00513 0.00011 0.00000 0.00489 0.00488 -0.00025 D2 -2.90625 0.00016 0.00000 0.01133 0.01136 -2.89489 D3 2.90245 -0.00030 0.00000 -0.00751 -0.00754 2.89490 D4 0.00133 -0.00025 0.00000 -0.00107 -0.00107 0.00026 D5 -1.16794 0.00038 0.00000 0.01673 0.01680 -1.15114 D6 0.56959 0.00030 0.00000 0.00883 0.00884 0.57843 D7 -2.99261 0.00005 0.00000 0.00472 0.00475 -2.98786 D8 1.73888 -0.00003 0.00000 0.00423 0.00427 1.74315 D9 -2.80677 -0.00011 0.00000 -0.00367 -0.00369 -2.81046 D10 -0.08579 -0.00035 0.00000 -0.00778 -0.00778 -0.09357 D11 1.15288 0.00001 0.00000 -0.00053 -0.00067 1.15221 D12 -0.57410 0.00013 0.00000 -0.00968 -0.00967 -0.58377 D13 2.97986 0.00029 0.00000 0.00953 0.00952 2.98938 D14 -1.74705 0.00004 0.00000 0.00566 0.00555 -1.74150 D15 2.80915 0.00016 0.00000 -0.00349 -0.00345 2.80570 D16 0.07992 0.00032 0.00000 0.01572 0.01573 0.09566 D17 0.00375 0.00011 0.00000 -0.00651 -0.00650 -0.00275 D18 -1.89161 -0.00056 0.00000 -0.03635 -0.03655 -1.92816 D19 1.77708 -0.00029 0.00000 -0.00371 -0.00373 1.77335 D20 1.89640 0.00099 0.00000 0.02353 0.02364 1.92004 D21 0.00104 0.00031 0.00000 -0.00632 -0.00641 -0.00537 D22 -2.61345 0.00058 0.00000 0.02632 0.02641 -2.58704 D23 -1.76172 -0.00010 0.00000 -0.00819 -0.00818 -1.76990 D24 2.62610 -0.00077 0.00000 -0.03804 -0.03823 2.58787 D25 0.01161 -0.00051 0.00000 -0.00539 -0.00541 0.00620 D26 0.99882 -0.00031 0.00000 -0.00041 -0.00066 0.99816 D27 -1.12893 -0.00019 0.00000 0.00318 0.00301 -1.12592 D28 3.10665 -0.00006 0.00000 0.00658 0.00635 3.11300 D29 -0.99200 -0.00007 0.00000 -0.01142 -0.01089 -1.00290 D30 -3.11975 0.00006 0.00000 -0.00783 -0.00723 -3.12698 D31 1.11582 0.00019 0.00000 -0.00443 -0.00389 1.11193 D32 -3.03478 -0.00017 0.00000 -0.00557 -0.00571 -3.04049 D33 1.12065 -0.00005 0.00000 -0.00199 -0.00204 1.11861 D34 -0.92696 0.00008 0.00000 0.00141 0.00130 -0.92566 D35 0.22730 -0.00075 0.00000 -0.07105 -0.07106 0.15624 D36 2.20188 -0.00111 0.00000 -0.07156 -0.07146 2.13041 D37 -2.45946 0.00014 0.00000 -0.04369 -0.04375 -2.50321 D38 -1.00520 0.00034 0.00000 0.01143 0.01151 -0.99370 D39 1.11973 0.00000 0.00000 0.00908 0.00916 1.12889 D40 -3.11403 -0.00016 0.00000 0.00449 0.00462 -3.10941 D41 0.97841 0.00076 0.00000 0.03076 0.03038 1.00880 D42 3.10334 0.00042 0.00000 0.02841 0.02803 3.13138 D43 -1.13041 0.00026 0.00000 0.02382 0.02350 -1.10692 D44 3.02389 0.00042 0.00000 0.02064 0.02058 3.04447 D45 -1.13436 0.00009 0.00000 0.01829 0.01823 -1.11613 D46 0.91507 -0.00008 0.00000 0.01370 0.01369 0.92876 D47 -0.22896 0.00027 0.00000 0.08102 0.08119 -0.14777 D48 -2.18285 -0.00014 0.00000 0.05696 0.05698 -2.12587 D49 2.44998 0.00012 0.00000 0.05182 0.05181 2.50179 D50 2.00703 0.00009 0.00000 -0.00009 -0.00009 2.00695 D51 -0.01078 0.00005 0.00000 -0.00120 -0.00120 -0.01198 D52 -2.10737 0.00014 0.00000 -0.00081 -0.00081 -2.10818 D53 -0.01112 0.00010 0.00000 -0.00012 -0.00012 -0.01124 D54 -2.02894 0.00006 0.00000 -0.00122 -0.00123 -2.03017 D55 2.15766 0.00015 0.00000 -0.00084 -0.00084 2.15682 D56 -2.17307 -0.00010 0.00000 -0.00478 -0.00480 -2.17787 D57 2.09230 -0.00013 0.00000 -0.00589 -0.00591 2.08638 D58 -0.00429 -0.00004 0.00000 -0.00550 -0.00552 -0.00981 D59 1.57534 -0.00032 0.00000 -0.00872 -0.00873 1.56662 D60 -2.94936 0.00035 0.00000 -0.00521 -0.00519 -2.95455 D61 -1.15693 -0.00009 0.00000 -0.00588 -0.00588 -1.16281 D62 -2.70921 -0.00027 0.00000 -0.00786 -0.00787 -2.71708 D63 -0.95073 0.00040 0.00000 -0.00435 -0.00434 -0.95507 D64 0.84169 -0.00005 0.00000 -0.00503 -0.00502 0.83667 D65 -0.53778 -0.00020 0.00000 -0.00490 -0.00489 -0.54267 D66 1.22070 0.00048 0.00000 -0.00139 -0.00135 1.21935 D67 3.01312 0.00003 0.00000 -0.00207 -0.00204 3.01108 D68 0.54602 -0.00003 0.00000 0.01261 0.01257 0.55859 D69 -1.19867 -0.00048 0.00000 -0.01022 -0.01026 -1.20893 D70 -2.99675 -0.00009 0.00000 -0.00489 -0.00490 -3.00165 D71 2.72138 0.00014 0.00000 0.01262 0.01260 2.73398 D72 0.97669 -0.00031 0.00000 -0.01020 -0.01023 0.96646 D73 -0.82139 0.00008 0.00000 -0.00488 -0.00487 -0.82626 D74 -1.56282 0.00015 0.00000 0.01352 0.01351 -1.54931 D75 2.97567 -0.00030 0.00000 -0.00930 -0.00932 2.96636 D76 1.17759 0.00009 0.00000 -0.00398 -0.00396 1.17364 D77 1.72603 -0.00050 0.00000 0.11143 0.11126 1.83730 D78 -2.43941 0.00019 0.00000 0.11444 0.11501 -2.32440 D79 -0.36527 0.00013 0.00000 0.11865 0.11913 -0.24614 D80 0.36715 -0.00022 0.00000 -0.12419 -0.12424 0.24291 D81 -1.72453 0.00029 0.00000 -0.11631 -0.11586 -1.84039 D82 2.44396 -0.00045 0.00000 -0.12261 -0.12285 2.32111 Item Value Threshold Converged? Maximum Force 0.003643 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.176805 0.001800 NO RMS Displacement 0.027188 0.001200 NO Predicted change in Energy=-3.701030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877809 0.705704 1.481169 2 6 0 -0.874923 -0.705716 1.480996 3 1 0 -0.460565 1.246240 2.327050 4 1 0 -0.455350 -1.245104 2.326465 5 6 0 0.757958 0.693230 -0.834428 6 6 0 0.755937 -0.690508 -0.835871 7 6 0 -2.083999 0.778124 -0.729445 8 1 0 -3.096439 1.141651 -0.505843 9 1 0 -1.850390 1.167741 -1.729481 10 6 0 -2.086437 -0.779384 -0.724949 11 1 0 -1.865314 -1.175413 -1.725186 12 1 0 -3.097400 -1.137967 -0.487101 13 6 0 -1.135713 1.366867 0.294380 14 1 0 -0.998285 2.446202 0.250351 15 6 0 -1.130068 -1.366151 0.292831 16 1 0 -0.990016 -2.445067 0.247139 17 8 0 1.780278 1.145194 -0.004811 18 6 0 2.544687 -0.001576 0.342187 19 1 0 3.496439 0.001076 -0.216793 20 1 0 2.733075 -0.004844 1.420146 21 8 0 1.782036 -1.147172 -0.012159 22 1 0 0.471136 1.348280 -1.645497 23 1 0 0.471775 -1.341306 -1.651426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411423 0.000000 3 H 1.087101 2.167403 0.000000 4 H 2.167637 1.087107 2.491350 0.000000 5 C 2.835115 3.159831 3.433011 3.901346 0.000000 6 C 3.160255 2.833339 3.903197 3.431496 1.383740 7 C 2.519316 2.923986 3.492397 4.010554 2.845162 8 H 3.010080 3.506483 3.870924 4.549057 3.894281 9 H 3.386394 3.842985 4.288732 4.921246 2.798171 10 C 2.921168 2.517813 4.007657 3.491199 3.204865 11 H 3.846359 3.388376 4.925276 4.290540 3.341681 12 H 3.492820 2.999941 4.533959 3.861096 4.282254 13 C 1.382794 2.402430 2.145256 3.378559 2.305208 14 H 2.135125 3.385896 2.457993 4.269751 2.708144 15 C 2.401742 1.383115 3.377998 2.146058 3.012707 16 H 3.385673 2.135648 4.269906 2.459548 3.751548 17 O 3.076803 3.561402 3.235609 4.018259 1.392003 18 C 3.675732 3.672388 3.811596 3.805778 2.249350 19 H 4.744853 4.742452 4.866154 4.861868 2.891337 20 H 3.680636 3.675945 3.547820 3.539168 3.077579 21 O 3.569027 3.079583 4.028596 3.238001 2.260960 22 H 3.465342 3.975642 4.081619 4.833271 1.081292 23 H 3.978037 3.468377 4.836624 4.085638 2.211046 6 7 8 9 10 6 C 0.000000 7 C 3.198975 0.000000 8 H 4.278613 1.098719 0.000000 9 H 3.323337 1.098383 1.746599 0.000000 10 C 2.845926 1.557516 2.181395 2.203656 0.000000 11 H 2.810155 2.203549 2.893312 2.343206 1.098275 12 H 3.894877 2.181081 2.279695 2.900833 1.098726 13 C 3.014731 1.514624 2.129677 2.155558 2.559161 14 H 3.754481 2.218392 2.583782 2.506048 3.541142 15 C 2.299451 2.559873 3.285356 3.321027 1.514865 16 H 2.701803 3.541112 4.227120 4.207096 2.218467 17 O 2.260473 3.948731 4.902388 4.019545 4.378823 18 C 2.249905 4.814671 5.817939 4.997580 4.815711 19 H 2.893423 5.657553 6.697052 5.677844 5.660022 20 H 3.077145 5.332727 6.245567 5.683595 5.331889 21 O 1.392811 4.378070 5.411280 4.637083 3.950750 22 H 2.212072 2.773616 3.750879 2.330049 3.451890 23 H 1.081396 3.445869 4.495507 3.419629 2.778231 11 12 13 14 15 11 H 0.000000 12 H 1.747081 0.000000 13 C 3.327785 3.276144 0.000000 14 H 4.215517 4.218576 1.088939 0.000000 15 C 2.156238 2.128558 2.733025 3.814866 0.000000 16 H 2.503644 2.586249 3.815010 4.891277 1.088927 17 O 4.651371 5.407141 2.939670 3.078660 3.855588 18 C 5.009993 5.814830 3.926865 4.307285 3.920245 19 H 5.692783 6.696955 4.856287 5.138036 4.851144 20 H 5.692848 6.238268 4.256343 4.615094 4.248278 21 O 4.029693 4.902505 3.863628 4.550982 2.936209 22 H 3.440113 4.500861 2.519015 2.637967 3.699879 23 H 2.344130 3.759788 3.701943 4.485872 2.519257 16 17 18 19 20 16 H 0.000000 17 O 4.541804 0.000000 18 C 4.298117 1.421200 0.000000 19 H 5.130997 2.073440 1.103766 0.000000 20 H 4.603481 2.064198 1.094302 1.806192 0.000000 21 O 3.071814 2.292378 1.421122 2.073530 2.064191 22 H 4.484030 2.108779 3.173738 3.606746 4.042955 23 H 2.638119 3.256717 3.172749 3.606766 4.041554 21 22 23 21 O 0.000000 22 H 3.257842 0.000000 23 H 2.107527 2.689593 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812093 -0.708719 1.466452 2 6 0 0.808206 0.702695 1.469525 3 1 0 0.370585 -1.251536 2.298443 4 1 0 0.363611 1.239799 2.303585 5 6 0 -0.755008 -0.691788 -0.896128 6 6 0 -0.753933 0.691951 -0.894246 7 6 0 2.082703 -0.775100 -0.707967 8 1 0 3.088402 -1.138507 -0.455599 9 1 0 1.878826 -1.162487 -1.715346 10 6 0 2.083896 0.782393 -0.699725 11 1 0 1.891946 1.180660 -1.705084 12 1 0 3.087185 1.141060 -0.431457 13 6 0 1.105193 -1.366890 0.286189 14 1 0 0.969887 -2.446205 0.235597 15 6 0 1.097645 1.366120 0.290925 16 1 0 0.958225 2.445052 0.243688 17 8 0 -1.800917 -1.146383 -0.097948 18 6 0 -2.576000 -0.000935 0.229167 19 1 0 -3.510932 -0.002870 -0.357515 20 1 0 -2.795950 -0.000354 1.301136 21 8 0 -1.804095 1.145992 -0.099934 22 1 0 -0.444035 -1.344721 -1.699972 23 1 0 -0.446419 1.344871 -1.699570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9487201 0.9991602 0.9280319 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9713166857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005699 -0.003340 -0.002958 Ang= -0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490559373 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135373 0.000006225 0.000029980 2 6 -0.000011782 -0.000026543 -0.000112317 3 1 0.000016684 0.000014980 0.000026388 4 1 0.000057335 0.000004765 -0.000006967 5 6 0.000019335 -0.000628133 0.000316577 6 6 0.000462136 0.000424711 -0.000126940 7 6 0.000023829 0.000008010 0.000010637 8 1 -0.000014872 -0.000019727 0.000021459 9 1 -0.000036108 0.000026986 0.000000371 10 6 0.000008898 -0.000039811 0.000035895 11 1 -0.000002415 -0.000010188 -0.000001334 12 1 -0.000006619 -0.000018096 -0.000034049 13 6 0.000033597 -0.000035039 -0.000086406 14 1 0.000073966 -0.000013173 0.000024393 15 6 -0.000012884 0.000114591 -0.000023294 16 1 0.000080161 0.000011412 0.000057803 17 8 -0.000557464 -0.000157200 0.000044077 18 6 0.000361061 -0.000050499 -0.000412992 19 1 0.000296818 -0.000027150 0.000087569 20 1 -0.000003763 0.000042962 -0.000163266 21 8 -0.000833198 0.000331894 0.000175758 22 1 0.000183751 0.000079413 0.000078150 23 1 -0.000003093 -0.000040392 0.000058509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833198 RMS 0.000195721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484990 RMS 0.000092222 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00072 0.00217 0.00310 0.00443 Eigenvalues --- 0.01399 0.01426 0.01626 0.01644 0.02261 Eigenvalues --- 0.02395 0.02515 0.02641 0.02979 0.03069 Eigenvalues --- 0.03669 0.04066 0.04262 0.04574 0.04643 Eigenvalues --- 0.04740 0.05328 0.05666 0.06119 0.07090 Eigenvalues --- 0.07280 0.08324 0.08416 0.08528 0.08898 Eigenvalues --- 0.09899 0.10280 0.10489 0.11527 0.11748 Eigenvalues --- 0.11772 0.13037 0.14976 0.18181 0.18433 Eigenvalues --- 0.24447 0.24867 0.26100 0.27137 0.28301 Eigenvalues --- 0.32035 0.32117 0.32172 0.32405 0.32594 Eigenvalues --- 0.33233 0.33554 0.34654 0.34771 0.35302 Eigenvalues --- 0.35357 0.35576 0.35873 0.35888 0.36388 Eigenvalues --- 0.37601 0.40954 0.44854 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D49 1 0.59497 0.59488 -0.15083 0.14978 0.12738 D37 R6 D6 D12 D65 1 -0.12637 -0.12092 -0.10969 0.10860 0.10627 RFO step: Lambda0=5.543203284D-08 Lambda=-3.46991172D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00976534 RMS(Int)= 0.00011975 Iteration 2 RMS(Cart)= 0.00014659 RMS(Int)= 0.00003972 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66720 -0.00008 0.00000 -0.00010 -0.00011 2.66709 R2 2.05432 0.00003 0.00000 -0.00001 -0.00001 2.05431 R3 2.61310 -0.00005 0.00000 -0.00036 -0.00037 2.61274 R4 2.05433 0.00001 0.00000 -0.00007 -0.00007 2.05427 R5 2.61371 -0.00012 0.00000 -0.00016 -0.00017 2.61354 R6 2.61489 -0.00048 0.00000 -0.00086 -0.00087 2.61402 R7 4.35621 0.00001 0.00000 0.00110 0.00110 4.35731 R8 2.63050 -0.00031 0.00000 0.00030 0.00030 2.63081 R9 2.04335 -0.00006 0.00000 -0.00002 -0.00002 2.04332 R10 4.34533 -0.00006 0.00000 -0.00613 -0.00614 4.33920 R11 2.63203 -0.00045 0.00000 0.00004 0.00004 2.63207 R12 2.04354 -0.00002 0.00000 0.00019 0.00019 2.04373 R13 2.07628 0.00001 0.00000 0.00005 0.00005 2.07632 R14 2.07564 0.00000 0.00000 -0.00006 -0.00006 2.07559 R15 2.94328 -0.00001 0.00000 0.00029 0.00032 2.94360 R16 2.86222 0.00000 0.00000 0.00000 0.00001 2.86224 R17 2.07544 0.00000 0.00000 0.00008 0.00008 2.07552 R18 2.07629 0.00001 0.00000 -0.00004 -0.00004 2.07625 R19 2.86268 -0.00004 0.00000 -0.00011 -0.00010 2.86258 R20 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05778 R21 2.05777 0.00000 0.00000 0.00005 0.00005 2.05782 R22 2.68568 -0.00001 0.00000 -0.00067 -0.00067 2.68501 R23 2.08581 0.00021 0.00000 0.00116 0.00116 2.08697 R24 2.06793 -0.00016 0.00000 -0.00094 -0.00094 2.06699 R25 2.68553 -0.00001 0.00000 -0.00060 -0.00061 2.68492 A1 2.09040 0.00001 0.00000 -0.00017 -0.00018 2.09022 A2 2.06964 -0.00004 0.00000 -0.00012 -0.00011 2.06953 A3 2.09631 0.00002 0.00000 0.00012 0.00011 2.09642 A4 2.09078 -0.00002 0.00000 -0.00021 -0.00021 2.09056 A5 2.06829 0.00002 0.00000 0.00011 0.00012 2.06841 A6 2.09715 0.00000 0.00000 -0.00018 -0.00019 2.09696 A7 1.86663 0.00003 0.00000 -0.00033 -0.00033 1.86630 A8 1.90327 0.00006 0.00000 -0.00089 -0.00096 1.90230 A9 2.22010 0.00005 0.00000 0.00134 0.00136 2.22146 A10 1.78911 -0.00003 0.00000 -0.00247 -0.00243 1.78669 A11 1.54316 0.00000 0.00000 0.00043 0.00043 1.54359 A12 2.03215 -0.00011 0.00000 0.00076 0.00080 2.03295 A13 1.86974 0.00004 0.00000 0.00081 0.00081 1.87055 A14 1.90305 0.00001 0.00000 -0.00082 -0.00090 1.90216 A15 2.21803 0.00008 0.00000 0.00074 0.00075 2.21879 A16 1.79017 -0.00012 0.00000 -0.00425 -0.00421 1.78596 A17 1.54863 -0.00005 0.00000 -0.00062 -0.00062 1.54800 A18 2.02894 -0.00003 0.00000 0.00221 0.00224 2.03119 A19 1.83787 -0.00001 0.00000 0.00014 0.00013 1.83800 A20 1.90586 0.00001 0.00000 -0.00026 -0.00026 1.90560 A21 1.88677 0.00001 0.00000 -0.00053 -0.00053 1.88625 A22 1.93658 0.00000 0.00000 0.00014 0.00015 1.93672 A23 1.92239 0.00001 0.00000 0.00034 0.00034 1.92273 A24 1.96897 -0.00003 0.00000 0.00015 0.00014 1.96911 A25 1.93654 0.00000 0.00000 -0.00001 -0.00001 1.93653 A26 1.90543 0.00003 0.00000 0.00025 0.00025 1.90569 A27 1.96957 -0.00005 0.00000 -0.00036 -0.00037 1.96920 A28 1.83871 -0.00002 0.00000 -0.00018 -0.00018 1.83853 A29 1.92315 0.00001 0.00000 -0.00037 -0.00037 1.92278 A30 1.88498 0.00002 0.00000 0.00072 0.00072 1.88570 A31 1.69847 -0.00002 0.00000 -0.00156 -0.00155 1.69693 A32 2.10722 0.00002 0.00000 -0.00027 -0.00027 2.10695 A33 2.07725 -0.00004 0.00000 -0.00012 -0.00013 2.07712 A34 1.64058 0.00001 0.00000 0.00095 0.00094 1.64151 A35 1.73775 0.00001 0.00000 0.00041 0.00041 1.73816 A36 2.02301 0.00002 0.00000 0.00050 0.00051 2.02352 A37 1.70123 -0.00002 0.00000 -0.00048 -0.00047 1.70076 A38 2.10443 0.00005 0.00000 0.00067 0.00067 2.10510 A39 2.07765 -0.00005 0.00000 -0.00085 -0.00086 2.07679 A40 1.64508 0.00002 0.00000 0.00051 0.00050 1.64558 A41 1.73660 -0.00001 0.00000 -0.00040 -0.00040 1.73620 A42 2.02282 0.00001 0.00000 0.00036 0.00037 2.02319 A43 1.85307 0.00007 0.00000 -0.00349 -0.00375 1.84932 A44 1.91580 0.00029 0.00000 0.00194 0.00199 1.91779 A45 1.91295 -0.00007 0.00000 -0.00092 -0.00087 1.91209 A46 1.87647 -0.00034 0.00000 -0.00253 -0.00275 1.87372 A47 1.92883 -0.00013 0.00000 0.00028 0.00028 1.92910 A48 1.91602 0.00021 0.00000 0.00187 0.00192 1.91794 A49 1.91304 0.00003 0.00000 -0.00072 -0.00066 1.91237 A50 1.85304 0.00014 0.00000 -0.00353 -0.00381 1.84924 D1 -0.00025 -0.00001 0.00000 -0.00011 -0.00011 -0.00035 D2 -2.89489 0.00002 0.00000 0.00116 0.00117 -2.89372 D3 2.89490 -0.00006 0.00000 -0.00087 -0.00088 2.89403 D4 0.00026 -0.00003 0.00000 0.00040 0.00040 0.00066 D5 -1.15114 0.00005 0.00000 0.00029 0.00030 -1.15084 D6 0.57843 0.00005 0.00000 0.00039 0.00039 0.57882 D7 -2.98786 0.00006 0.00000 0.00079 0.00080 -2.98706 D8 1.74315 0.00000 0.00000 -0.00052 -0.00051 1.74264 D9 -2.81046 0.00000 0.00000 -0.00042 -0.00043 -2.81089 D10 -0.09357 0.00001 0.00000 -0.00002 -0.00002 -0.09359 D11 1.15221 0.00000 0.00000 0.00106 0.00105 1.15326 D12 -0.58377 -0.00002 0.00000 0.00059 0.00059 -0.58318 D13 2.98938 -0.00004 0.00000 0.00005 0.00004 2.98942 D14 -1.74150 0.00003 0.00000 0.00234 0.00233 -1.73917 D15 2.80570 0.00001 0.00000 0.00187 0.00188 2.80758 D16 0.09566 -0.00001 0.00000 0.00133 0.00133 0.09698 D17 -0.00275 -0.00002 0.00000 0.00038 0.00038 -0.00237 D18 -1.92816 0.00009 0.00000 0.00527 0.00525 -1.92292 D19 1.77335 -0.00002 0.00000 0.00058 0.00058 1.77393 D20 1.92004 -0.00002 0.00000 -0.00302 -0.00300 1.91704 D21 -0.00537 0.00009 0.00000 0.00186 0.00186 -0.00350 D22 -2.58704 -0.00002 0.00000 -0.00282 -0.00280 -2.58984 D23 -1.76990 -0.00007 0.00000 -0.00054 -0.00054 -1.77044 D24 2.58787 0.00005 0.00000 0.00435 0.00432 2.59220 D25 0.00620 -0.00006 0.00000 -0.00034 -0.00034 0.00586 D26 0.99816 0.00003 0.00000 0.00003 0.00002 0.99818 D27 -1.12592 0.00001 0.00000 0.00037 0.00036 -1.12556 D28 3.11300 -0.00002 0.00000 -0.00043 -0.00044 3.11255 D29 -1.00290 -0.00003 0.00000 0.00223 0.00227 -1.00063 D30 -3.12698 -0.00005 0.00000 0.00257 0.00262 -3.12436 D31 1.11193 -0.00008 0.00000 0.00177 0.00181 1.11375 D32 -3.04049 0.00009 0.00000 0.00154 0.00155 -3.03894 D33 1.11861 0.00007 0.00000 0.00188 0.00189 1.12050 D34 -0.92566 0.00004 0.00000 0.00109 0.00109 -0.92457 D35 0.15624 0.00009 0.00000 0.02221 0.02219 0.17842 D36 2.13041 0.00013 0.00000 0.02033 0.02030 2.15072 D37 -2.50321 0.00007 0.00000 0.01975 0.01975 -2.48346 D38 -0.99370 0.00001 0.00000 -0.00073 -0.00072 -0.99441 D39 1.12889 0.00006 0.00000 -0.00002 -0.00002 1.12887 D40 -3.10941 0.00007 0.00000 0.00039 0.00041 -3.10900 D41 1.00880 -0.00001 0.00000 -0.00321 -0.00326 1.00553 D42 3.13138 0.00004 0.00000 -0.00251 -0.00256 3.12882 D43 -1.10692 0.00005 0.00000 -0.00209 -0.00213 -1.10905 D44 3.04447 -0.00006 0.00000 -0.00146 -0.00146 3.04301 D45 -1.11613 -0.00001 0.00000 -0.00076 -0.00076 -1.11690 D46 0.92876 0.00000 0.00000 -0.00034 -0.00034 0.92842 D47 -0.14777 -0.00023 0.00000 -0.02515 -0.02512 -0.17289 D48 -2.12587 -0.00023 0.00000 -0.02373 -0.02371 -2.14958 D49 2.50179 -0.00010 0.00000 -0.02143 -0.02142 2.48037 D50 2.00695 0.00001 0.00000 0.00483 0.00483 2.01178 D51 -0.01198 0.00001 0.00000 0.00491 0.00491 -0.00708 D52 -2.10818 -0.00001 0.00000 0.00405 0.00405 -2.10412 D53 -0.01124 0.00001 0.00000 0.00474 0.00474 -0.00650 D54 -2.03017 0.00001 0.00000 0.00482 0.00481 -2.02535 D55 2.15682 -0.00001 0.00000 0.00396 0.00396 2.16079 D56 -2.17787 0.00001 0.00000 0.00407 0.00407 -2.17380 D57 2.08638 0.00001 0.00000 0.00415 0.00415 2.09053 D58 -0.00981 0.00000 0.00000 0.00330 0.00330 -0.00651 D59 1.56662 -0.00002 0.00000 -0.00302 -0.00302 1.56360 D60 -2.95455 -0.00004 0.00000 -0.00432 -0.00432 -2.95887 D61 -1.16281 -0.00001 0.00000 -0.00328 -0.00328 -1.16609 D62 -2.71708 -0.00002 0.00000 -0.00297 -0.00297 -2.72006 D63 -0.95507 -0.00004 0.00000 -0.00427 -0.00427 -0.95934 D64 0.83667 -0.00001 0.00000 -0.00323 -0.00323 0.83344 D65 -0.54267 -0.00003 0.00000 -0.00242 -0.00242 -0.54509 D66 1.21935 -0.00005 0.00000 -0.00372 -0.00372 1.21563 D67 3.01108 -0.00002 0.00000 -0.00268 -0.00267 3.00841 D68 0.55859 0.00002 0.00000 -0.00268 -0.00268 0.55591 D69 -1.20893 0.00002 0.00000 -0.00256 -0.00256 -1.21149 D70 -3.00165 0.00003 0.00000 -0.00244 -0.00244 -3.00409 D71 2.73398 0.00000 0.00000 -0.00325 -0.00325 2.73073 D72 0.96646 0.00000 0.00000 -0.00313 -0.00313 0.96333 D73 -0.82626 0.00001 0.00000 -0.00301 -0.00301 -0.82927 D74 -1.54931 0.00000 0.00000 -0.00326 -0.00326 -1.55257 D75 2.96636 0.00000 0.00000 -0.00314 -0.00314 2.96321 D76 1.17364 0.00000 0.00000 -0.00302 -0.00302 1.17062 D77 1.83730 0.00005 0.00000 -0.03581 -0.03584 1.80145 D78 -2.32440 0.00003 0.00000 -0.03481 -0.03478 -2.35918 D79 -0.24614 -0.00017 0.00000 -0.03766 -0.03765 -0.28380 D80 0.24291 0.00024 0.00000 0.03877 0.03875 0.28166 D81 -1.84039 -0.00003 0.00000 0.03687 0.03690 -1.80349 D82 2.32111 -0.00003 0.00000 0.03579 0.03575 2.35686 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.068192 0.001800 NO RMS Displacement 0.009786 0.001200 NO Predicted change in Energy=-1.754083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884381 0.706564 1.482065 2 6 0 -0.880907 -0.704798 1.481610 3 1 0 -0.468993 1.246928 2.328960 4 1 0 -0.462653 -1.243969 2.327827 5 6 0 0.758958 0.692363 -0.826517 6 6 0 0.756053 -0.690914 -0.826767 7 6 0 -2.084949 0.778498 -0.731222 8 1 0 -3.098306 1.139657 -0.507816 9 1 0 -1.851221 1.170105 -1.730420 10 6 0 -2.084647 -0.779184 -0.728965 11 1 0 -1.857253 -1.173386 -1.728562 12 1 0 -3.096186 -1.140150 -0.497363 13 6 0 -1.139280 1.367640 0.294804 14 1 0 -1.001443 2.446930 0.251186 15 6 0 -1.132008 -1.365192 0.292665 16 1 0 -0.991113 -2.444076 0.248221 17 8 0 1.775996 1.143183 0.010451 18 6 0 2.550596 -0.002565 0.336113 19 1 0 3.486590 -0.002120 -0.250032 20 1 0 2.769161 -0.004174 1.407857 21 8 0 1.774654 -1.146335 0.006913 22 1 0 0.476727 1.348049 -1.638669 23 1 0 0.475220 -1.342951 -1.642617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411366 0.000000 3 H 1.087093 2.167235 0.000000 4 H 2.167428 1.087071 2.490905 0.000000 5 C 2.833780 3.157319 3.431098 3.897640 0.000000 6 C 3.158271 2.829918 3.900587 3.426744 1.383281 7 C 2.518964 2.923441 3.492199 4.009987 2.846806 8 H 3.008099 3.503810 3.869378 4.546339 3.896168 9 H 3.386696 3.843684 4.288941 4.921914 2.803268 10 C 2.921770 2.518167 4.008288 3.491542 3.203288 11 H 3.845623 3.387924 4.924294 4.290009 3.337554 12 H 3.495793 3.002220 4.537442 3.863673 4.281189 13 C 1.382600 2.402137 2.145145 3.378092 2.305789 14 H 2.134863 3.385537 2.457774 4.269129 2.709051 15 C 2.401700 1.383026 3.377758 2.145836 3.010291 16 H 3.385305 2.135060 4.269144 2.458513 3.749007 17 O 3.071464 3.555064 3.228966 4.010022 1.392165 18 C 3.689869 3.685174 3.827609 3.819382 2.246019 19 H 4.754764 4.750513 4.884461 4.876891 2.873085 20 H 3.722770 3.717433 3.591563 3.581627 3.085208 21 O 3.560867 3.069478 4.019149 3.225169 2.259879 22 H 3.464548 3.974102 4.080035 4.830536 1.081281 23 H 3.976514 3.465128 4.834504 4.080910 2.211115 6 7 8 9 10 6 C 0.000000 7 C 3.199937 0.000000 8 H 4.278878 1.098744 0.000000 9 H 3.328342 1.098354 1.746685 0.000000 10 C 2.843753 1.557684 2.181367 2.203889 0.000000 11 H 2.806311 2.203721 2.894926 2.343500 1.098315 12 H 3.892309 2.181399 2.279831 2.899594 1.098703 13 C 3.014607 1.514631 2.129309 2.155786 2.559429 14 H 3.754576 2.218733 2.584934 2.505826 3.541446 15 C 2.296204 2.559658 3.283498 3.322329 1.514812 16 H 2.698474 3.541295 4.225517 4.209169 2.218687 17 O 2.259454 3.948414 4.901779 4.023439 4.375706 18 C 2.246441 4.820533 5.824687 5.002170 4.819025 19 H 2.874525 5.646499 6.688121 5.661968 5.645519 20 H 3.085087 5.361960 6.277365 5.707507 5.359673 21 O 1.392831 4.375655 5.407073 4.640171 3.945950 22 H 2.212369 2.776694 3.755412 2.336541 3.451567 23 H 1.081494 3.447558 4.496799 3.425710 2.775880 11 12 13 14 15 11 H 0.000000 12 H 1.746972 0.000000 13 C 3.326606 3.278112 0.000000 14 H 4.214084 4.220831 1.088930 0.000000 15 C 2.155952 2.129034 2.732842 3.814583 0.000000 16 H 2.504500 2.586011 3.814879 4.891018 1.088952 17 O 4.646629 5.404595 2.937699 3.077642 3.850725 18 C 5.006280 5.820217 3.936287 4.315579 3.926858 19 H 5.666972 6.685000 4.855076 5.137267 4.846023 20 H 5.710331 6.270773 4.289134 4.643625 4.279619 21 O 4.025339 4.896878 3.859269 4.547300 2.928863 22 H 3.437030 4.501047 2.519956 2.638954 3.698615 23 H 2.340207 3.756019 3.702366 4.486672 2.515749 16 17 18 19 20 16 H 0.000000 17 O 4.536723 0.000000 18 C 4.302604 1.420845 0.000000 19 H 5.124571 2.075019 1.104378 0.000000 20 H 4.630068 2.062898 1.093805 1.806462 0.000000 21 O 3.064609 2.289522 1.420798 2.075084 2.063061 22 H 4.482757 2.109423 3.166204 3.579181 4.045377 23 H 2.633985 3.256612 3.165310 3.578473 4.044735 21 22 23 21 O 0.000000 22 H 3.257990 0.000000 23 H 2.109060 2.691003 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814665 -0.710077 1.465255 2 6 0 0.809291 0.701274 1.469021 3 1 0 0.373678 -1.253594 2.297055 4 1 0 0.363995 1.237284 2.303364 5 6 0 -0.755546 -0.690773 -0.893638 6 6 0 -0.754514 0.692501 -0.889554 7 6 0 2.084092 -0.773617 -0.709531 8 1 0 3.090440 -1.134190 -0.455587 9 1 0 1.882320 -1.162411 -1.716759 10 6 0 2.081604 0.784049 -0.702507 11 1 0 1.885109 1.181069 -1.707525 12 1 0 3.084899 1.145569 -0.438212 13 6 0 1.107538 -1.367137 0.284544 14 1 0 0.972602 -2.446460 0.233317 15 6 0 1.096626 1.365677 0.290560 16 1 0 0.955728 2.444515 0.245032 17 8 0 -1.797699 -1.145475 -0.090340 18 6 0 -2.583677 -0.001721 0.214400 19 1 0 -3.500844 -0.001525 -0.400788 20 1 0 -2.835719 -0.003719 1.278768 21 8 0 -1.799355 1.144044 -0.086812 22 1 0 -0.447116 -1.343574 -1.698553 23 1 0 -0.449140 1.347424 -1.694198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520199 0.9993258 0.9278142 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1294452622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000483 0.000012 -0.000227 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582797 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016556 -0.000012679 0.000089953 2 6 -0.000057342 -0.000020287 -0.000024922 3 1 0.000010919 0.000010085 0.000010509 4 1 0.000019241 0.000003247 -0.000001311 5 6 -0.000100223 -0.000033212 0.000104565 6 6 0.000040900 -0.000129541 -0.000216240 7 6 -0.000003759 -0.000026417 0.000033441 8 1 -0.000003644 -0.000007003 -0.000002141 9 1 -0.000002278 0.000011392 0.000007843 10 6 0.000024023 0.000020125 0.000008702 11 1 -0.000010755 0.000004366 0.000002519 12 1 -0.000000615 -0.000003037 -0.000001511 13 6 0.000011123 -0.000013227 -0.000128000 14 1 0.000036249 -0.000006559 -0.000006110 15 6 -0.000074239 0.000021549 0.000016988 16 1 0.000051116 0.000014740 -0.000005175 17 8 -0.000027410 0.000006382 0.000071908 18 6 0.000077419 -0.000062366 -0.000034453 19 1 -0.000007925 -0.000002885 -0.000027732 20 1 -0.000003049 0.000010927 -0.000043401 21 8 -0.000065038 0.000182784 0.000112348 22 1 0.000079834 0.000038868 -0.000001281 23 1 0.000022008 -0.000007254 0.000033501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216240 RMS 0.000055306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062050 RMS 0.000019975 Search for a saddle point. Step number 8 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00071 0.00140 0.00307 0.00451 Eigenvalues --- 0.01399 0.01425 0.01621 0.01644 0.02260 Eigenvalues --- 0.02396 0.02515 0.02641 0.02972 0.03069 Eigenvalues --- 0.03669 0.04066 0.04262 0.04573 0.04643 Eigenvalues --- 0.04738 0.05327 0.05652 0.06119 0.07089 Eigenvalues --- 0.07280 0.08323 0.08416 0.08526 0.08897 Eigenvalues --- 0.09886 0.10280 0.10474 0.11523 0.11748 Eigenvalues --- 0.11771 0.13029 0.14966 0.18171 0.18424 Eigenvalues --- 0.24439 0.24864 0.25991 0.27121 0.28212 Eigenvalues --- 0.31989 0.32005 0.32155 0.32402 0.32588 Eigenvalues --- 0.33233 0.33554 0.34648 0.34769 0.35300 Eigenvalues --- 0.35357 0.35575 0.35867 0.35887 0.36387 Eigenvalues --- 0.37592 0.40908 0.44848 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D49 1 0.59487 0.59480 -0.15091 0.14998 0.12823 D37 R6 D6 D12 D65 1 -0.12707 -0.12092 -0.10984 0.10871 0.10659 RFO step: Lambda0=8.839666540D-09 Lambda=-9.59629062D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00702752 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00007092 RMS(Int)= 0.00001819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66709 -0.00002 0.00000 0.00013 0.00012 2.66722 R2 2.05431 0.00002 0.00000 -0.00005 -0.00005 2.05426 R3 2.61274 0.00005 0.00000 0.00040 0.00040 2.61314 R4 2.05427 0.00001 0.00000 0.00000 0.00000 2.05426 R5 2.61354 -0.00002 0.00000 -0.00048 -0.00048 2.61306 R6 2.61402 0.00002 0.00000 0.00065 0.00064 2.61467 R7 4.35731 -0.00002 0.00000 -0.01019 -0.01019 4.34712 R8 2.63081 0.00002 0.00000 0.00169 0.00169 2.63250 R9 2.04332 0.00000 0.00000 0.00023 0.00023 2.04355 R10 4.33920 0.00003 0.00000 0.00926 0.00926 4.34846 R11 2.63207 -0.00002 0.00000 0.00017 0.00017 2.63224 R12 2.04373 -0.00003 0.00000 -0.00016 -0.00016 2.04357 R13 2.07632 0.00000 0.00000 -0.00005 -0.00005 2.07627 R14 2.07559 0.00000 0.00000 -0.00006 -0.00006 2.07553 R15 2.94360 -0.00001 0.00000 -0.00007 -0.00006 2.94353 R16 2.86224 -0.00001 0.00000 0.00002 0.00002 2.86226 R17 2.07552 -0.00001 0.00000 -0.00001 -0.00001 2.07550 R18 2.07625 0.00000 0.00000 0.00006 0.00006 2.07630 R19 2.86258 -0.00002 0.00000 -0.00044 -0.00043 2.86215 R20 2.05778 0.00000 0.00000 0.00001 0.00001 2.05779 R21 2.05782 -0.00001 0.00000 -0.00007 -0.00007 2.05775 R22 2.68501 -0.00001 0.00000 -0.00084 -0.00084 2.68417 R23 2.08697 0.00001 0.00000 0.00041 0.00041 2.08738 R24 2.06699 -0.00004 0.00000 -0.00055 -0.00055 2.06644 R25 2.68492 -0.00005 0.00000 -0.00066 -0.00067 2.68425 A1 2.09022 0.00002 0.00000 0.00008 0.00008 2.09030 A2 2.06953 -0.00003 0.00000 -0.00064 -0.00064 2.06890 A3 2.09642 0.00001 0.00000 0.00027 0.00027 2.09670 A4 2.09056 -0.00002 0.00000 -0.00036 -0.00036 2.09020 A5 2.06841 0.00002 0.00000 0.00057 0.00057 2.06898 A6 2.09696 -0.00001 0.00000 -0.00027 -0.00027 2.09669 A7 1.86630 0.00001 0.00000 0.00234 0.00233 1.86863 A8 1.90230 0.00001 0.00000 -0.00106 -0.00109 1.90122 A9 2.22146 0.00001 0.00000 -0.00028 -0.00027 2.22118 A10 1.78669 0.00001 0.00000 -0.00236 -0.00234 1.78435 A11 1.54359 0.00000 0.00000 0.00178 0.00178 1.54537 A12 2.03295 -0.00004 0.00000 0.00024 0.00025 2.03320 A13 1.87055 -0.00002 0.00000 -0.00244 -0.00243 1.86812 A14 1.90216 -0.00006 0.00000 -0.00087 -0.00091 1.90124 A15 2.21879 0.00004 0.00000 0.00221 0.00221 2.22099 A16 1.78596 0.00002 0.00000 -0.00211 -0.00209 1.78387 A17 1.54800 0.00000 0.00000 -0.00131 -0.00131 1.54670 A18 2.03119 0.00002 0.00000 0.00193 0.00194 2.03313 A19 1.83800 0.00000 0.00000 0.00024 0.00024 1.83824 A20 1.90560 0.00000 0.00000 0.00005 0.00005 1.90565 A21 1.88625 0.00000 0.00000 -0.00031 -0.00031 1.88594 A22 1.93672 0.00000 0.00000 -0.00004 -0.00004 1.93668 A23 1.92273 -0.00001 0.00000 -0.00003 -0.00003 1.92270 A24 1.96911 0.00001 0.00000 0.00010 0.00009 1.96920 A25 1.93653 -0.00001 0.00000 0.00008 0.00009 1.93662 A26 1.90569 0.00001 0.00000 -0.00002 -0.00002 1.90567 A27 1.96920 -0.00001 0.00000 -0.00001 -0.00002 1.96919 A28 1.83853 0.00000 0.00000 -0.00029 -0.00029 1.83824 A29 1.92278 0.00001 0.00000 -0.00004 -0.00004 1.92274 A30 1.88570 0.00000 0.00000 0.00026 0.00027 1.88597 A31 1.69693 0.00002 0.00000 0.00128 0.00128 1.69821 A32 2.10695 -0.00001 0.00000 -0.00076 -0.00077 2.10618 A33 2.07712 -0.00001 0.00000 -0.00022 -0.00022 2.07690 A34 1.64151 0.00001 0.00000 0.00259 0.00258 1.64410 A35 1.73816 -0.00002 0.00000 -0.00165 -0.00165 1.73651 A36 2.02352 0.00002 0.00000 0.00005 0.00005 2.02358 A37 1.70076 0.00002 0.00000 -0.00258 -0.00257 1.69819 A38 2.10510 0.00000 0.00000 0.00100 0.00099 2.10609 A39 2.07679 -0.00002 0.00000 0.00018 0.00017 2.07697 A40 1.64558 0.00000 0.00000 -0.00148 -0.00148 1.64409 A41 1.73620 -0.00002 0.00000 -0.00009 -0.00009 1.73611 A42 2.02319 0.00002 0.00000 0.00058 0.00058 2.02377 A43 1.84932 -0.00001 0.00000 -0.00275 -0.00286 1.84646 A44 1.91779 0.00002 0.00000 0.00014 0.00016 1.91795 A45 1.91209 -0.00002 0.00000 0.00026 0.00028 1.91237 A46 1.87372 -0.00003 0.00000 -0.00149 -0.00159 1.87214 A47 1.92910 0.00001 0.00000 0.00119 0.00118 1.93029 A48 1.91794 0.00001 0.00000 0.00007 0.00010 1.91804 A49 1.91237 0.00001 0.00000 -0.00025 -0.00022 1.91215 A50 1.84924 0.00006 0.00000 -0.00259 -0.00272 1.84652 D1 -0.00035 -0.00001 0.00000 -0.00007 -0.00007 -0.00042 D2 -2.89372 0.00001 0.00000 0.00022 0.00022 -2.89351 D3 2.89403 -0.00002 0.00000 -0.00131 -0.00132 2.89271 D4 0.00066 0.00000 0.00000 -0.00103 -0.00103 -0.00038 D5 -1.15084 0.00000 0.00000 -0.00165 -0.00165 -1.15249 D6 0.57882 0.00002 0.00000 0.00204 0.00203 0.58086 D7 -2.98706 0.00001 0.00000 -0.00043 -0.00043 -2.98749 D8 1.74264 -0.00001 0.00000 -0.00294 -0.00293 1.73971 D9 -2.81089 0.00000 0.00000 0.00075 0.00075 -2.81014 D10 -0.09359 0.00000 0.00000 -0.00171 -0.00171 -0.09530 D11 1.15326 -0.00001 0.00000 -0.00066 -0.00066 1.15260 D12 -0.58318 -0.00001 0.00000 0.00246 0.00246 -0.58071 D13 2.98942 -0.00003 0.00000 -0.00228 -0.00228 2.98713 D14 -1.73917 0.00001 0.00000 -0.00036 -0.00037 -1.73954 D15 2.80758 0.00000 0.00000 0.00276 0.00276 2.81034 D16 0.09698 -0.00001 0.00000 -0.00199 -0.00199 0.09500 D17 -0.00237 -0.00001 0.00000 0.00170 0.00170 -0.00067 D18 -1.92292 0.00000 0.00000 0.00569 0.00568 -1.91724 D19 1.77393 -0.00001 0.00000 -0.00105 -0.00105 1.77288 D20 1.91704 0.00001 0.00000 -0.00037 -0.00036 1.91668 D21 -0.00350 0.00002 0.00000 0.00362 0.00362 0.00012 D22 -2.58984 0.00001 0.00000 -0.00312 -0.00311 -2.59296 D23 -1.77044 -0.00003 0.00000 -0.00252 -0.00251 -1.77295 D24 2.59220 -0.00002 0.00000 0.00148 0.00147 2.59367 D25 0.00586 -0.00002 0.00000 -0.00527 -0.00527 0.00059 D26 0.99818 0.00001 0.00000 -0.00092 -0.00093 0.99725 D27 -1.12556 0.00002 0.00000 -0.00085 -0.00086 -1.12642 D28 3.11255 0.00000 0.00000 -0.00122 -0.00123 3.11133 D29 -1.00063 -0.00001 0.00000 0.00039 0.00041 -1.00022 D30 -3.12436 0.00000 0.00000 0.00046 0.00048 -3.12388 D31 1.11375 -0.00002 0.00000 0.00010 0.00012 1.11386 D32 -3.03894 0.00003 0.00000 -0.00007 -0.00007 -3.03901 D33 1.12050 0.00003 0.00000 -0.00001 0.00000 1.12050 D34 -0.92457 0.00002 0.00000 -0.00037 -0.00037 -0.92494 D35 0.17842 0.00001 0.00000 0.01294 0.01293 0.19135 D36 2.15072 0.00003 0.00000 0.01406 0.01405 2.16476 D37 -2.48346 0.00003 0.00000 0.01495 0.01494 -2.46852 D38 -0.99441 0.00001 0.00000 -0.00162 -0.00162 -0.99603 D39 1.12887 0.00002 0.00000 -0.00133 -0.00133 1.12754 D40 -3.10900 0.00003 0.00000 -0.00108 -0.00108 -3.11007 D41 1.00553 -0.00005 0.00000 -0.00445 -0.00447 1.00106 D42 3.12882 -0.00004 0.00000 -0.00416 -0.00418 3.12463 D43 -1.10905 -0.00003 0.00000 -0.00391 -0.00393 -1.11298 D44 3.04301 -0.00003 0.00000 -0.00296 -0.00296 3.04005 D45 -1.11690 -0.00002 0.00000 -0.00266 -0.00267 -1.11956 D46 0.92842 -0.00001 0.00000 -0.00242 -0.00242 0.92601 D47 -0.17289 -0.00005 0.00000 -0.01866 -0.01864 -0.19153 D48 -2.14958 -0.00002 0.00000 -0.01459 -0.01457 -2.16415 D49 2.48037 -0.00003 0.00000 -0.01250 -0.01250 2.46787 D50 2.01178 -0.00001 0.00000 0.00605 0.00605 2.01783 D51 -0.00708 0.00000 0.00000 0.00637 0.00637 -0.00071 D52 -2.10412 0.00000 0.00000 0.00605 0.00605 -2.09807 D53 -0.00650 0.00000 0.00000 0.00576 0.00576 -0.00074 D54 -2.02535 0.00000 0.00000 0.00607 0.00607 -2.01928 D55 2.16079 0.00000 0.00000 0.00576 0.00576 2.16654 D56 -2.17380 0.00000 0.00000 0.00576 0.00576 -2.16804 D57 2.09053 0.00001 0.00000 0.00607 0.00607 2.09660 D58 -0.00651 0.00001 0.00000 0.00576 0.00576 -0.00075 D59 1.56360 -0.00002 0.00000 -0.00480 -0.00480 1.55880 D60 -2.95887 0.00001 0.00000 -0.00183 -0.00183 -2.96070 D61 -1.16609 -0.00001 0.00000 -0.00235 -0.00235 -1.16844 D62 -2.72006 -0.00002 0.00000 -0.00470 -0.00470 -2.72475 D63 -0.95934 0.00000 0.00000 -0.00173 -0.00173 -0.96107 D64 0.83344 -0.00001 0.00000 -0.00225 -0.00225 0.83120 D65 -0.54509 -0.00002 0.00000 -0.00471 -0.00470 -0.54979 D66 1.21563 0.00000 0.00000 -0.00174 -0.00174 1.21389 D67 3.00841 -0.00001 0.00000 -0.00226 -0.00225 3.00616 D68 0.55591 0.00001 0.00000 -0.00507 -0.00507 0.55083 D69 -1.21149 -0.00001 0.00000 -0.00132 -0.00132 -1.21281 D70 -3.00409 0.00001 0.00000 -0.00056 -0.00056 -3.00465 D71 2.73073 0.00001 0.00000 -0.00500 -0.00500 2.72573 D72 0.96333 -0.00001 0.00000 -0.00125 -0.00125 0.96209 D73 -0.82927 0.00001 0.00000 -0.00049 -0.00049 -0.82976 D74 -1.55257 0.00001 0.00000 -0.00522 -0.00522 -1.55780 D75 2.96321 -0.00001 0.00000 -0.00147 -0.00147 2.96175 D76 1.17062 0.00001 0.00000 -0.00071 -0.00071 1.16990 D77 1.80145 -0.00003 0.00000 -0.02527 -0.02528 1.77617 D78 -2.35918 -0.00002 0.00000 -0.02355 -0.02353 -2.38271 D79 -0.28380 -0.00003 0.00000 -0.02456 -0.02455 -0.30835 D80 0.28166 0.00006 0.00000 0.02677 0.02677 0.30844 D81 -1.80349 0.00004 0.00000 0.02744 0.02746 -1.77603 D82 2.35686 0.00002 0.00000 0.02608 0.02607 2.38293 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.047011 0.001800 NO RMS Displacement 0.007036 0.001200 NO Predicted change in Energy=-4.821283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887292 0.705700 1.482490 2 6 0 -0.886937 -0.705731 1.482466 3 1 0 -0.471758 1.245461 2.329663 4 1 0 -0.470752 -1.245223 2.329494 5 6 0 0.758180 0.692191 -0.820690 6 6 0 0.758379 -0.691430 -0.821524 7 6 0 -2.084534 0.778538 -0.732164 8 1 0 -3.097488 1.139863 -0.507337 9 1 0 -1.851377 1.171126 -1.731078 10 6 0 -2.084811 -0.779113 -0.731658 11 1 0 -1.852533 -1.172363 -1.730499 12 1 0 -3.097741 -1.139957 -0.505874 13 6 0 -1.137942 1.366305 0.293816 14 1 0 -0.998077 2.445328 0.249886 15 6 0 -1.137685 -1.366507 0.293955 16 1 0 -0.996971 -2.445393 0.249864 17 8 0 1.771877 1.143795 0.021386 18 6 0 2.554371 -0.000092 0.332453 19 1 0 3.478047 0.000375 -0.273311 20 1 0 2.794037 -0.000840 1.399381 21 8 0 1.771997 -1.143747 0.020034 22 1 0 0.479396 1.347422 -1.634557 23 1 0 0.480225 -1.345604 -1.636469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 H 1.087066 2.167317 0.000000 4 H 2.167262 1.087069 2.490684 0.000000 5 C 2.830618 3.156758 3.426891 3.897115 0.000000 6 C 3.157322 2.831190 3.898046 3.427296 1.383621 7 C 2.518608 2.922649 3.491969 4.009195 2.845402 8 H 3.005474 3.500295 3.867063 4.542684 3.894198 9 H 3.387196 3.844424 4.289346 4.922714 2.804990 10 C 2.922528 2.518458 4.009055 3.491861 3.202383 11 H 3.844751 3.387221 4.923142 4.289309 3.334686 12 H 3.499446 3.004946 4.541616 3.866712 4.280654 13 C 1.382813 2.401921 2.145479 3.377752 2.300398 14 H 2.134922 3.385377 2.458082 4.268842 2.702603 15 C 2.401948 1.382771 3.377860 2.145443 3.012470 16 H 3.385378 2.134910 4.268936 2.458083 3.751143 17 O 3.065604 3.553138 3.220618 4.008012 1.393061 18 C 3.696724 3.696357 3.833759 3.832740 2.243947 19 H 4.757783 4.757564 4.891490 4.890718 2.859355 20 H 3.749439 3.748779 3.617197 3.615585 3.090910 21 O 3.554019 3.066023 4.009631 3.220843 2.259493 22 H 3.463470 3.974687 4.078006 4.830972 1.081401 23 H 3.975658 3.465014 4.832193 4.079619 2.212546 6 7 8 9 10 6 C 0.000000 7 C 3.201710 0.000000 8 H 4.280194 1.098717 0.000000 9 H 3.332751 1.098325 1.746801 0.000000 10 C 2.845961 1.557651 2.181354 2.203807 0.000000 11 H 2.806135 2.203749 2.896969 2.343490 1.098309 12 H 3.894929 2.181379 2.279820 2.897525 1.098733 13 C 3.012356 1.514642 2.129071 2.155755 2.559487 14 H 3.751308 2.218784 2.585566 2.505180 3.541389 15 C 2.301104 2.559426 3.280973 3.324109 1.514583 16 H 2.702871 3.541313 4.223693 4.211099 2.218844 17 O 2.259586 3.946283 4.897987 4.024903 4.374779 18 C 2.243925 4.822770 5.826513 5.004051 4.822988 19 H 2.859322 5.635458 6.677639 5.647876 5.635873 20 H 3.090831 5.380648 6.296574 5.723037 5.380538 21 O 1.392922 4.374221 5.404154 4.642614 3.946260 22 H 2.212640 2.776990 3.756036 2.339422 3.451454 23 H 1.081411 3.450758 4.500279 3.432091 2.778309 11 12 13 14 15 11 H 0.000000 12 H 1.746797 0.000000 13 C 3.324654 3.280497 0.000000 14 H 4.211853 4.223036 1.088937 0.000000 15 C 2.155717 2.129054 2.732811 3.814645 0.000000 16 H 2.504881 2.586221 3.814557 4.890721 1.088917 17 O 4.644355 5.404322 2.931002 3.069013 3.852462 18 C 5.005077 5.826530 3.937221 4.313558 3.936985 19 H 5.649229 6.677980 4.847138 5.127106 4.847178 20 H 5.723568 6.296081 4.307183 4.656738 4.306443 21 O 4.025221 4.898055 3.852669 4.539559 2.931025 22 H 3.434590 4.500765 2.516895 2.634284 3.701286 23 H 2.341071 3.757975 3.701204 4.484961 2.518850 16 17 18 19 20 16 H 0.000000 17 O 4.538832 0.000000 18 C 4.312580 1.420401 0.000000 19 H 5.126527 2.074915 1.104593 0.000000 20 H 4.654994 2.062492 1.093515 1.807143 0.000000 21 O 3.068271 2.287542 1.420444 2.075011 2.062377 22 H 4.485103 2.110478 3.160767 3.558010 4.047241 23 H 2.636265 3.257907 3.160560 3.557639 4.047036 21 22 23 21 O 0.000000 22 H 3.257977 0.000000 23 H 2.110314 2.693027 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813681 -0.706441 1.466257 2 6 0 0.813394 0.704989 1.466895 3 1 0 0.370692 -1.246579 2.299159 4 1 0 0.369811 1.244105 2.300145 5 6 0 -0.755738 -0.691734 -0.889396 6 6 0 -0.755845 0.691888 -0.889576 7 6 0 2.082567 -0.778302 -0.708174 8 1 0 3.087626 -1.139798 -0.450576 9 1 0 1.882120 -1.170401 -1.714353 10 6 0 2.082901 0.779348 -0.706916 11 1 0 1.883368 1.173088 -1.712619 12 1 0 3.087939 1.140021 -0.448018 13 6 0 1.102964 -1.366497 0.286083 14 1 0 0.964556 -2.445490 0.237096 15 6 0 1.102833 1.366314 0.287518 16 1 0 0.963684 2.445230 0.239371 17 8 0 -1.796402 -1.143675 -0.081071 18 6 0 -2.588578 0.000114 0.204836 19 1 0 -3.491989 -0.000006 -0.430754 20 1 0 -2.862940 0.000371 1.263373 21 8 0 -1.796369 1.143868 -0.081335 22 1 0 -0.450569 -1.346595 -1.694043 23 1 0 -0.451208 1.346431 -1.694696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539566 0.9991791 0.9274662 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1769109552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001252 -0.000039 0.000618 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585936 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035818 -0.000014398 -0.000017502 2 6 -0.000012228 0.000011087 0.000007887 3 1 0.000007780 -0.000002593 -0.000004333 4 1 -0.000002574 -0.000002064 0.000000256 5 6 -0.000001199 -0.000109615 0.000065721 6 6 -0.000043954 0.000178772 0.000054301 7 6 -0.000005949 0.000001708 0.000015386 8 1 -0.000003361 -0.000000367 -0.000004888 9 1 0.000001925 0.000000500 -0.000002333 10 6 -0.000013250 0.000002541 -0.000014260 11 1 0.000002608 -0.000002264 -0.000002937 12 1 0.000000944 0.000005111 -0.000000729 13 6 0.000006060 -0.000019842 0.000020256 14 1 0.000007092 -0.000003847 -0.000001073 15 6 0.000045587 0.000010957 -0.000009219 16 1 -0.000009125 -0.000005441 0.000003305 17 8 -0.000012677 0.000030151 -0.000071152 18 6 -0.000032090 -0.000020394 0.000003236 19 1 -0.000007965 -0.000005937 0.000010104 20 1 -0.000021147 0.000011564 0.000001444 21 8 0.000091167 -0.000050405 -0.000034406 22 1 0.000048711 -0.000006441 -0.000022761 23 1 -0.000010535 -0.000008782 0.000003697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178772 RMS 0.000034686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090666 RMS 0.000013622 Search for a saddle point. Step number 9 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03902 0.00062 0.00190 0.00299 0.00478 Eigenvalues --- 0.01400 0.01425 0.01609 0.01645 0.02261 Eigenvalues --- 0.02404 0.02516 0.02639 0.02954 0.03071 Eigenvalues --- 0.03670 0.04066 0.04260 0.04571 0.04649 Eigenvalues --- 0.04739 0.05319 0.05607 0.06129 0.07087 Eigenvalues --- 0.07280 0.08323 0.08412 0.08522 0.08896 Eigenvalues --- 0.09880 0.10279 0.10460 0.11520 0.11747 Eigenvalues --- 0.11771 0.13025 0.14960 0.18174 0.18420 Eigenvalues --- 0.24434 0.24862 0.25917 0.27107 0.28147 Eigenvalues --- 0.31900 0.31975 0.32153 0.32401 0.32586 Eigenvalues --- 0.33232 0.33553 0.34645 0.34764 0.35299 Eigenvalues --- 0.35357 0.35575 0.35865 0.35885 0.36388 Eigenvalues --- 0.37587 0.40876 0.44843 Eigenvectors required to have negative eigenvalues: R10 R7 D22 D24 D49 1 0.59431 0.59401 -0.15151 0.15133 0.12794 D37 R6 D6 D12 D65 1 -0.12761 -0.12070 -0.11046 0.10910 0.10756 RFO step: Lambda0=3.216323735D-11 Lambda=-1.13492374D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191053 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 -0.00002 0.00000 0.00001 0.00001 2.66723 R2 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R3 2.61314 -0.00002 0.00000 -0.00007 -0.00007 2.61307 R4 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R5 2.61306 -0.00001 0.00000 0.00001 0.00001 2.61307 R6 2.61467 -0.00009 0.00000 -0.00048 -0.00048 2.61419 R7 4.34712 0.00002 0.00000 0.00137 0.00137 4.34849 R8 2.63250 -0.00005 0.00000 -0.00038 -0.00038 2.63213 R9 2.04355 0.00000 0.00000 -0.00002 -0.00002 2.04354 R10 4.34846 -0.00001 0.00000 -0.00047 -0.00047 4.34799 R11 2.63224 0.00004 0.00000 -0.00013 -0.00013 2.63211 R12 2.04357 0.00001 0.00000 -0.00001 -0.00001 2.04356 R13 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R14 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R15 2.94353 -0.00002 0.00000 0.00002 0.00002 2.94356 R16 2.86226 -0.00001 0.00000 -0.00001 -0.00001 2.86225 R17 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R18 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07629 R19 2.86215 0.00001 0.00000 0.00008 0.00008 2.86222 R20 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R21 2.05775 0.00000 0.00000 0.00001 0.00001 2.05777 R22 2.68417 -0.00001 0.00000 0.00025 0.00025 2.68442 R23 2.08738 -0.00001 0.00000 -0.00014 -0.00014 2.08724 R24 2.06644 0.00000 0.00000 0.00012 0.00012 2.06656 R25 2.68425 -0.00003 0.00000 0.00016 0.00016 2.68441 A1 2.09030 0.00000 0.00000 -0.00004 -0.00004 2.09026 A2 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A3 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A4 2.09020 0.00001 0.00000 0.00003 0.00003 2.09024 A5 2.06898 -0.00001 0.00000 -0.00005 -0.00005 2.06894 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 1.86863 -0.00001 0.00000 -0.00023 -0.00023 1.86841 A8 1.90122 0.00002 0.00000 0.00037 0.00036 1.90158 A9 2.22118 -0.00001 0.00000 -0.00017 -0.00016 2.22102 A10 1.78435 0.00000 0.00000 0.00061 0.00061 1.78496 A11 1.54537 0.00002 0.00000 0.00030 0.00030 1.54566 A12 2.03320 -0.00002 0.00000 -0.00057 -0.00057 2.03263 A13 1.86812 0.00002 0.00000 0.00027 0.00027 1.86839 A14 1.90124 0.00001 0.00000 0.00035 0.00035 1.90159 A15 2.22099 -0.00001 0.00000 -0.00019 -0.00019 2.22080 A16 1.78387 0.00000 0.00000 0.00088 0.00089 1.78476 A17 1.54670 -0.00001 0.00000 -0.00037 -0.00037 1.54632 A18 2.03313 -0.00001 0.00000 -0.00056 -0.00056 2.03257 A19 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A20 1.90565 0.00000 0.00000 -0.00005 -0.00005 1.90560 A21 1.88594 0.00000 0.00000 -0.00002 -0.00002 1.88592 A22 1.93668 0.00000 0.00000 0.00001 0.00001 1.93669 A23 1.92270 0.00000 0.00000 0.00007 0.00007 1.92277 A24 1.96920 0.00000 0.00000 -0.00001 -0.00001 1.96919 A25 1.93662 0.00000 0.00000 0.00003 0.00003 1.93665 A26 1.90567 0.00000 0.00000 -0.00003 -0.00003 1.90564 A27 1.96919 -0.00001 0.00000 -0.00003 -0.00003 1.96916 A28 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A29 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A30 1.88597 0.00000 0.00000 0.00003 0.00003 1.88600 A31 1.69821 0.00000 0.00000 0.00017 0.00017 1.69837 A32 2.10618 0.00000 0.00000 -0.00011 -0.00011 2.10607 A33 2.07690 0.00000 0.00000 0.00004 0.00004 2.07694 A34 1.64410 0.00000 0.00000 -0.00017 -0.00017 1.64393 A35 1.73651 0.00000 0.00000 -0.00008 -0.00008 1.73644 A36 2.02358 -0.00001 0.00000 0.00010 0.00010 2.02368 A37 1.69819 0.00000 0.00000 0.00045 0.00045 1.69864 A38 2.10609 0.00000 0.00000 -0.00005 -0.00005 2.10604 A39 2.07697 0.00000 0.00000 -0.00004 -0.00004 2.07693 A40 1.64409 0.00000 0.00000 -0.00016 -0.00016 1.64394 A41 1.73611 0.00001 0.00000 0.00004 0.00004 1.73615 A42 2.02377 -0.00001 0.00000 -0.00005 -0.00005 2.02372 A43 1.84646 -0.00001 0.00000 0.00080 0.00079 1.84725 A44 1.91795 -0.00001 0.00000 -0.00002 -0.00002 1.91793 A45 1.91237 -0.00001 0.00000 -0.00016 -0.00016 1.91221 A46 1.87214 0.00002 0.00000 0.00051 0.00050 1.87264 A47 1.93029 0.00001 0.00000 -0.00025 -0.00025 1.93003 A48 1.91804 -0.00001 0.00000 -0.00010 -0.00010 1.91794 A49 1.91215 0.00000 0.00000 0.00005 0.00005 1.91220 A50 1.84652 -0.00004 0.00000 0.00077 0.00076 1.84728 D1 -0.00042 0.00000 0.00000 0.00026 0.00026 -0.00017 D2 -2.89351 0.00001 0.00000 0.00035 0.00035 -2.89316 D3 2.89271 0.00000 0.00000 0.00020 0.00020 2.89291 D4 -0.00038 0.00000 0.00000 0.00029 0.00029 -0.00009 D5 -1.15249 0.00000 0.00000 0.00025 0.00025 -1.15224 D6 0.58086 0.00001 0.00000 0.00012 0.00012 0.58098 D7 -2.98749 0.00000 0.00000 0.00022 0.00022 -2.98727 D8 1.73971 0.00000 0.00000 0.00018 0.00018 1.73989 D9 -2.81014 0.00000 0.00000 0.00006 0.00006 -2.81008 D10 -0.09530 0.00000 0.00000 0.00016 0.00016 -0.09514 D11 1.15260 -0.00001 0.00000 -0.00020 -0.00020 1.15240 D12 -0.58071 -0.00001 0.00000 -0.00028 -0.00028 -0.58100 D13 2.98713 0.00000 0.00000 0.00010 0.00010 2.98724 D14 -1.73954 0.00000 0.00000 -0.00011 -0.00011 -1.73965 D15 2.81034 0.00000 0.00000 -0.00020 -0.00020 2.81014 D16 0.09500 0.00000 0.00000 0.00019 0.00019 0.09519 D17 -0.00067 0.00000 0.00000 0.00019 0.00019 -0.00048 D18 -1.91724 -0.00001 0.00000 -0.00111 -0.00111 -1.91835 D19 1.77288 0.00000 0.00000 -0.00018 -0.00018 1.77270 D20 1.91668 0.00001 0.00000 0.00094 0.00094 1.91763 D21 0.00012 -0.00001 0.00000 -0.00036 -0.00036 -0.00024 D22 -2.59296 0.00001 0.00000 0.00058 0.00058 -2.59238 D23 -1.77295 -0.00001 0.00000 0.00006 0.00006 -1.77289 D24 2.59367 -0.00003 0.00000 -0.00124 -0.00124 2.59242 D25 0.00059 -0.00002 0.00000 -0.00031 -0.00031 0.00029 D26 0.99725 0.00000 0.00000 -0.00032 -0.00032 0.99693 D27 -1.12642 -0.00001 0.00000 -0.00020 -0.00020 -1.12662 D28 3.11133 0.00000 0.00000 -0.00025 -0.00025 3.11108 D29 -1.00022 -0.00002 0.00000 -0.00090 -0.00090 -1.00112 D30 -3.12388 -0.00003 0.00000 -0.00079 -0.00078 -3.12467 D31 1.11386 -0.00002 0.00000 -0.00083 -0.00083 1.11303 D32 -3.03901 -0.00001 0.00000 -0.00043 -0.00043 -3.03945 D33 1.12050 -0.00001 0.00000 -0.00031 -0.00031 1.12019 D34 -0.92494 0.00000 0.00000 -0.00036 -0.00036 -0.92530 D35 0.19135 -0.00001 0.00000 -0.00432 -0.00432 0.18703 D36 2.16476 -0.00001 0.00000 -0.00415 -0.00415 2.16061 D37 -2.46852 0.00001 0.00000 -0.00365 -0.00365 -2.47217 D38 -0.99603 -0.00001 0.00000 -0.00004 -0.00004 -0.99607 D39 1.12754 0.00000 0.00000 -0.00005 -0.00005 1.12750 D40 -3.11007 -0.00001 0.00000 -0.00013 -0.00013 -3.11020 D41 1.00106 0.00002 0.00000 0.00083 0.00083 1.00189 D42 3.12463 0.00002 0.00000 0.00083 0.00083 3.12546 D43 -1.11298 0.00002 0.00000 0.00075 0.00074 -1.11224 D44 3.04005 0.00000 0.00000 0.00025 0.00025 3.04030 D45 -1.11956 0.00000 0.00000 0.00024 0.00024 -1.11932 D46 0.92601 0.00000 0.00000 0.00016 0.00016 0.92617 D47 -0.19153 0.00002 0.00000 0.00488 0.00488 -0.18665 D48 -2.16415 -0.00001 0.00000 0.00403 0.00403 -2.16012 D49 2.46787 0.00001 0.00000 0.00415 0.00415 2.47202 D50 2.01783 0.00000 0.00000 0.00058 0.00058 2.01841 D51 -0.00071 0.00000 0.00000 0.00057 0.00057 -0.00014 D52 -2.09807 0.00000 0.00000 0.00057 0.00057 -2.09750 D53 -0.00074 0.00000 0.00000 0.00060 0.00060 -0.00014 D54 -2.01928 0.00000 0.00000 0.00059 0.00059 -2.01869 D55 2.16654 0.00000 0.00000 0.00059 0.00059 2.16714 D56 -2.16804 0.00001 0.00000 0.00051 0.00051 -2.16753 D57 2.09660 0.00000 0.00000 0.00050 0.00050 2.09710 D58 -0.00075 0.00000 0.00000 0.00050 0.00050 -0.00025 D59 1.55880 0.00000 0.00000 -0.00061 -0.00061 1.55819 D60 -2.96070 0.00000 0.00000 -0.00054 -0.00054 -2.96124 D61 -1.16844 0.00000 0.00000 -0.00070 -0.00070 -1.16913 D62 -2.72475 0.00000 0.00000 -0.00058 -0.00058 -2.72533 D63 -0.96107 0.00000 0.00000 -0.00051 -0.00051 -0.96158 D64 0.83120 0.00000 0.00000 -0.00067 -0.00067 0.83053 D65 -0.54979 -0.00001 0.00000 -0.00052 -0.00052 -0.55031 D66 1.21389 0.00000 0.00000 -0.00045 -0.00045 1.21344 D67 3.00616 -0.00001 0.00000 -0.00061 -0.00061 3.00555 D68 0.55083 0.00001 0.00000 -0.00015 -0.00015 0.55069 D69 -1.21281 0.00001 0.00000 -0.00057 -0.00057 -1.21338 D70 -3.00465 0.00000 0.00000 -0.00052 -0.00052 -3.00517 D71 2.72573 0.00000 0.00000 -0.00013 -0.00013 2.72559 D72 0.96209 0.00000 0.00000 -0.00056 -0.00056 0.96153 D73 -0.82976 0.00000 0.00000 -0.00051 -0.00051 -0.83027 D74 -1.55780 0.00001 0.00000 -0.00011 -0.00011 -1.55791 D75 2.96175 0.00001 0.00000 -0.00054 -0.00054 2.96121 D76 1.16990 0.00000 0.00000 -0.00049 -0.00049 1.16942 D77 1.77617 0.00001 0.00000 0.00754 0.00754 1.78371 D78 -2.38271 0.00001 0.00000 0.00711 0.00711 -2.37559 D79 -0.30835 0.00001 0.00000 0.00737 0.00737 -0.30098 D80 0.30844 -0.00002 0.00000 -0.00760 -0.00760 0.30084 D81 -1.77603 -0.00002 0.00000 -0.00782 -0.00782 -1.78385 D82 2.38293 -0.00003 0.00000 -0.00747 -0.00747 2.37546 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013270 0.001800 NO RMS Displacement 0.001910 0.001200 NO Predicted change in Energy=-5.674321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886342 0.705781 1.482403 2 6 0 -0.885961 -0.705655 1.482356 3 1 0 -0.470316 1.245508 2.329372 4 1 0 -0.469496 -1.245190 2.329231 5 6 0 0.758150 0.691925 -0.822455 6 6 0 0.758095 -0.691442 -0.822884 7 6 0 -2.084877 0.778642 -0.731424 8 1 0 -3.097765 1.139536 -0.505580 9 1 0 -1.852769 1.171573 -1.730444 10 6 0 -2.084664 -0.779021 -0.731324 11 1 0 -1.852586 -1.171971 -1.730340 12 1 0 -3.097408 -1.140208 -0.505296 13 6 0 -1.137613 1.366424 0.293923 14 1 0 -0.997595 2.445415 0.249870 15 6 0 -1.136977 -1.366363 0.293860 16 1 0 -0.996343 -2.445266 0.249741 17 8 0 1.773019 1.144004 0.017622 18 6 0 2.553456 -0.000167 0.333380 19 1 0 3.480680 0.000131 -0.266802 20 1 0 2.787015 -0.000612 1.401727 21 8 0 1.773121 -1.144133 0.016657 22 1 0 0.478854 1.346823 -1.636404 23 1 0 0.478932 -1.345635 -1.637465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 H 1.087078 2.167310 0.000000 4 H 2.167295 1.087078 2.490699 0.000000 5 C 2.831416 3.157290 3.427768 3.897775 0.000000 6 C 3.157650 2.831475 3.898395 3.427746 1.383368 7 C 2.518496 2.922560 3.491882 4.009109 2.845805 8 H 3.005097 3.499814 3.866739 4.542122 3.894720 9 H 3.387230 3.844578 4.289376 4.922920 2.805602 10 C 2.922533 2.518461 4.009077 3.491858 3.202121 11 H 3.844645 3.387215 4.923021 4.289337 3.333813 12 H 3.499633 3.005012 4.541871 3.866715 4.280494 13 C 1.382777 2.401918 2.145451 3.377779 2.301122 14 H 2.134910 3.385369 2.458074 4.268864 2.703192 15 C 2.401923 1.382775 3.377812 2.145448 3.012343 16 H 3.385359 2.134894 4.268885 2.458053 3.750976 17 O 3.067544 3.554835 3.222893 4.010070 1.392862 18 C 3.694703 3.694245 3.831303 3.830371 2.244565 19 H 4.756947 4.756599 4.888911 4.888159 2.863477 20 H 3.741531 3.740901 3.608815 3.607507 3.089156 21 O 3.555747 3.067776 4.011489 3.222971 2.259510 22 H 3.464341 3.975179 4.079040 4.831580 1.081393 23 H 3.975659 3.464937 4.832276 4.079740 2.212206 6 7 8 9 10 6 C 0.000000 7 C 3.201875 0.000000 8 H 4.280283 1.098723 0.000000 9 H 3.333332 1.098322 1.746807 0.000000 10 C 2.845581 1.557663 2.181329 2.203822 0.000000 11 H 2.805360 2.203788 2.897166 2.343543 1.098318 12 H 3.894504 2.181362 2.279744 2.897317 1.098725 13 C 3.012603 1.514639 2.129056 2.155800 2.559486 14 H 3.751416 2.218841 2.585873 2.505123 3.541391 15 C 2.300855 2.559447 3.280750 3.324347 1.514623 16 H 2.702679 3.541352 4.223422 4.211427 2.218851 17 O 2.259510 3.946887 4.898806 4.025274 4.375004 18 C 2.244578 4.822291 5.825726 5.004714 4.822071 19 H 2.863559 5.638916 6.680659 5.653335 5.638786 20 H 3.089118 5.375211 6.290341 5.719449 5.374856 21 O 1.392851 4.375024 5.404943 4.643483 3.946554 22 H 2.212310 2.777506 3.756852 2.340090 3.451088 23 H 1.081408 3.450592 4.500000 3.432464 2.777439 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 C 3.324496 3.280663 0.000000 14 H 4.211618 4.223291 1.088930 0.000000 15 C 2.155753 2.129105 2.732787 3.814579 0.000000 16 H 2.505026 2.586065 3.814563 4.890681 1.088925 17 O 4.643719 5.404825 2.932165 3.069839 3.853093 18 C 5.004526 5.825405 3.936130 4.312518 3.935397 19 H 5.653273 6.680457 4.848690 5.128480 4.848134 20 H 5.719075 6.289821 4.301014 4.651139 4.300041 21 O 4.024740 4.898419 3.853848 4.540497 2.931705 22 H 3.433476 4.500487 2.517839 2.635306 3.701109 23 H 2.339822 3.756890 3.701181 4.484889 2.518255 16 17 18 19 20 16 H 0.000000 17 O 4.539395 0.000000 18 C 4.311216 1.420533 0.000000 19 H 5.127428 2.074958 1.104519 0.000000 20 H 4.649431 2.062542 1.093578 1.806975 0.000000 21 O 3.068747 2.288137 1.420526 2.074957 2.062532 22 H 4.484829 2.109929 3.162026 3.563755 4.046409 23 H 2.635749 3.257649 3.161988 3.563747 4.046359 21 22 23 21 O 0.000000 22 H 3.257699 0.000000 23 H 2.109893 2.692458 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813779 -0.706626 1.466355 2 6 0 0.813299 0.704810 1.467162 3 1 0 0.370763 -1.246896 2.299173 4 1 0 0.369772 1.243802 2.300534 5 6 0 -0.755726 -0.691435 -0.890197 6 6 0 -0.755756 0.691933 -0.889774 7 6 0 2.082907 -0.778062 -0.707819 8 1 0 3.088033 -1.139043 -0.449734 9 1 0 1.883081 -1.170389 -1.714029 10 6 0 2.082580 0.779601 -0.706770 11 1 0 1.882729 1.173154 -1.712492 12 1 0 3.087505 1.140700 -0.448061 13 6 0 1.103195 -1.366524 0.286167 14 1 0 0.964743 -2.445495 0.236971 15 6 0 1.102367 1.366262 0.287761 16 1 0 0.963148 2.445186 0.239804 17 8 0 -1.797059 -1.144083 -0.083476 18 6 0 -2.587331 -0.000147 0.207718 19 1 0 -3.494770 -0.000122 -0.421978 20 1 0 -2.855132 -0.000372 1.267999 21 8 0 -1.797293 1.144054 -0.083039 22 1 0 -0.450348 -1.345817 -1.695143 23 1 0 -0.450583 1.346642 -1.694553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533955 0.9990983 0.9274708 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1505219238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000037 -0.000052 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586524 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005697 -0.000002902 -0.000003913 2 6 -0.000001845 0.000004951 0.000006751 3 1 0.000002695 -0.000001128 -0.000002253 4 1 -0.000002638 -0.000000567 0.000000494 5 6 0.000002007 0.000043211 0.000007348 6 6 0.000000818 -0.000019918 -0.000003320 7 6 -0.000001189 0.000001157 0.000007857 8 1 -0.000000976 0.000001429 -0.000005425 9 1 0.000003848 0.000000075 -0.000001004 10 6 -0.000001779 0.000001423 -0.000006324 11 1 -0.000000568 -0.000000500 -0.000001861 12 1 0.000000872 0.000001678 0.000000166 13 6 -0.000004972 -0.000008659 0.000009072 14 1 0.000002580 -0.000001536 -0.000002761 15 6 0.000005274 -0.000003298 -0.000004693 16 1 -0.000002976 -0.000001410 -0.000002087 17 8 -0.000013372 -0.000009661 -0.000004478 18 6 0.000001575 -0.000001255 0.000000368 19 1 0.000003014 -0.000000248 0.000001669 20 1 -0.000000493 0.000001972 -0.000000949 21 8 0.000007360 0.000001435 0.000010139 22 1 0.000010115 -0.000004742 -0.000008828 23 1 -0.000003652 -0.000001506 0.000004030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043211 RMS 0.000007255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019828 RMS 0.000003062 Search for a saddle point. Step number 10 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03905 0.00064 0.00203 0.00303 0.00498 Eigenvalues --- 0.01401 0.01425 0.01601 0.01641 0.02260 Eigenvalues --- 0.02403 0.02515 0.02638 0.02949 0.03069 Eigenvalues --- 0.03671 0.04066 0.04259 0.04571 0.04650 Eigenvalues --- 0.04738 0.05312 0.05583 0.06128 0.07086 Eigenvalues --- 0.07280 0.08323 0.08410 0.08520 0.08897 Eigenvalues --- 0.09882 0.10280 0.10459 0.11518 0.11747 Eigenvalues --- 0.11771 0.13026 0.14962 0.18177 0.18421 Eigenvalues --- 0.24436 0.24863 0.25941 0.27111 0.28166 Eigenvalues --- 0.31932 0.31990 0.32153 0.32401 0.32588 Eigenvalues --- 0.33232 0.33554 0.34646 0.34763 0.35299 Eigenvalues --- 0.35357 0.35574 0.35866 0.35886 0.36388 Eigenvalues --- 0.37591 0.40889 0.44847 Eigenvectors required to have negative eigenvalues: R10 R7 D24 D22 D37 1 0.59380 0.59369 0.15229 -0.15175 -0.12780 D49 R6 D6 D12 D65 1 0.12751 -0.12032 -0.11078 0.10940 0.10806 RFO step: Lambda0=1.311162186D-10 Lambda=-2.54620616D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020624 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61307 0.00000 0.00000 0.00001 0.00001 2.61307 R6 2.61419 0.00002 0.00000 0.00008 0.00008 2.61426 R7 4.34849 0.00000 0.00000 0.00002 0.00002 4.34851 R8 2.63213 -0.00001 0.00000 -0.00002 -0.00002 2.63211 R9 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R10 4.34799 0.00000 0.00000 0.00010 0.00010 4.34809 R11 2.63211 0.00001 0.00000 0.00002 0.00002 2.63213 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R16 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R20 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R22 2.68442 0.00000 0.00000 -0.00001 -0.00001 2.68440 R23 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R24 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R25 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68439 A1 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09025 A2 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A5 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09669 A7 1.86841 -0.00001 0.00000 -0.00005 -0.00005 1.86836 A8 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90155 A9 2.22102 0.00000 0.00000 -0.00009 -0.00009 2.22093 A10 1.78496 0.00000 0.00000 -0.00006 -0.00006 1.78490 A11 1.54566 0.00001 0.00000 0.00023 0.00023 1.54590 A12 2.03263 0.00000 0.00000 0.00004 0.00004 2.03267 A13 1.86839 0.00000 0.00000 0.00002 0.00002 1.86841 A14 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A15 2.22080 0.00000 0.00000 0.00003 0.00003 2.22083 A16 1.78476 0.00000 0.00000 0.00004 0.00004 1.78479 A17 1.54632 0.00000 0.00000 -0.00013 -0.00013 1.54620 A18 2.03257 0.00000 0.00000 0.00005 0.00005 2.03262 A19 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A20 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A21 1.88592 0.00000 0.00000 0.00005 0.00005 1.88597 A22 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A23 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A24 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A25 1.93665 0.00000 0.00000 0.00002 0.00002 1.93666 A26 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90562 A27 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A28 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A29 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A30 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A31 1.69837 0.00000 0.00000 0.00006 0.00006 1.69843 A32 2.10607 0.00000 0.00000 0.00002 0.00002 2.10609 A33 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A34 1.64393 0.00000 0.00000 -0.00003 -0.00003 1.64390 A35 1.73644 0.00000 0.00000 -0.00009 -0.00009 1.73634 A36 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02367 A37 1.69864 0.00000 0.00000 -0.00007 -0.00007 1.69857 A38 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A39 2.07693 0.00000 0.00000 0.00002 0.00002 2.07694 A40 1.64394 0.00000 0.00000 0.00004 0.00004 1.64398 A41 1.73615 0.00000 0.00000 0.00005 0.00005 1.73620 A42 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02369 A43 1.84725 0.00001 0.00000 -0.00002 -0.00002 1.84722 A44 1.91793 0.00000 0.00000 0.00001 0.00001 1.91794 A45 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A46 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87261 A47 1.93003 0.00000 0.00000 0.00001 0.00001 1.93004 A48 1.91794 0.00000 0.00000 0.00002 0.00002 1.91796 A49 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A50 1.84728 0.00000 0.00000 -0.00006 -0.00006 1.84722 D1 -0.00017 0.00000 0.00000 0.00012 0.00012 -0.00005 D2 -2.89316 0.00000 0.00000 0.00014 0.00014 -2.89302 D3 2.89291 0.00000 0.00000 0.00005 0.00005 2.89295 D4 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D5 -1.15224 0.00000 0.00000 -0.00006 -0.00006 -1.15230 D6 0.58098 0.00000 0.00000 -0.00005 -0.00005 0.58093 D7 -2.98727 0.00000 0.00000 0.00002 0.00002 -2.98725 D8 1.73989 0.00000 0.00000 -0.00013 -0.00013 1.73976 D9 -2.81008 0.00000 0.00000 -0.00012 -0.00012 -2.81020 D10 -0.09514 0.00000 0.00000 -0.00005 -0.00005 -0.09519 D11 1.15240 0.00000 0.00000 -0.00001 -0.00001 1.15238 D12 -0.58100 0.00000 0.00000 -0.00001 -0.00001 -0.58101 D13 2.98724 0.00000 0.00000 0.00002 0.00002 2.98726 D14 -1.73965 0.00000 0.00000 0.00001 0.00001 -1.73964 D15 2.81014 0.00000 0.00000 0.00001 0.00001 2.81015 D16 0.09519 0.00000 0.00000 0.00004 0.00004 0.09523 D17 -0.00048 0.00000 0.00000 0.00029 0.00029 -0.00019 D18 -1.91835 0.00000 0.00000 0.00025 0.00025 -1.91810 D19 1.77270 0.00000 0.00000 0.00015 0.00015 1.77285 D20 1.91763 0.00000 0.00000 0.00019 0.00019 1.91781 D21 -0.00024 0.00000 0.00000 0.00015 0.00015 -0.00009 D22 -2.59238 0.00000 0.00000 0.00005 0.00005 -2.59233 D23 -1.77289 0.00000 0.00000 0.00007 0.00007 -1.77283 D24 2.59242 0.00000 0.00000 0.00003 0.00003 2.59245 D25 0.00029 0.00000 0.00000 -0.00007 -0.00007 0.00021 D26 0.99693 0.00000 0.00000 -0.00025 -0.00025 0.99668 D27 -1.12662 0.00000 0.00000 -0.00028 -0.00028 -1.12690 D28 3.11108 0.00000 0.00000 -0.00025 -0.00025 3.11083 D29 -1.00112 0.00000 0.00000 -0.00018 -0.00018 -1.00130 D30 -3.12467 0.00000 0.00000 -0.00021 -0.00021 -3.12487 D31 1.11303 0.00000 0.00000 -0.00018 -0.00018 1.11285 D32 -3.03945 0.00000 0.00000 -0.00027 -0.00027 -3.03972 D33 1.12019 0.00000 0.00000 -0.00030 -0.00030 1.11989 D34 -0.92530 0.00000 0.00000 -0.00027 -0.00027 -0.92557 D35 0.18703 0.00000 0.00000 0.00016 0.00016 0.18719 D36 2.16061 -0.00001 0.00000 0.00007 0.00007 2.16068 D37 -2.47217 0.00001 0.00000 0.00031 0.00031 -2.47185 D38 -0.99607 0.00000 0.00000 -0.00027 -0.00027 -0.99634 D39 1.12750 0.00000 0.00000 -0.00028 -0.00028 1.12722 D40 -3.11020 0.00000 0.00000 -0.00029 -0.00029 -3.11049 D41 1.00189 0.00000 0.00000 -0.00028 -0.00028 1.00161 D42 3.12546 0.00000 0.00000 -0.00028 -0.00028 3.12518 D43 -1.11224 0.00000 0.00000 -0.00030 -0.00030 -1.11253 D44 3.04030 0.00000 0.00000 -0.00026 -0.00026 3.04004 D45 -1.11932 0.00000 0.00000 -0.00026 -0.00026 -1.11958 D46 0.92617 0.00000 0.00000 -0.00027 -0.00027 0.92589 D47 -0.18665 0.00000 0.00000 -0.00039 -0.00039 -0.18704 D48 -2.16012 0.00000 0.00000 -0.00042 -0.00042 -2.16054 D49 2.47202 0.00000 0.00000 -0.00031 -0.00031 2.47171 D50 2.01841 0.00000 0.00000 -0.00006 -0.00006 2.01835 D51 -0.00014 0.00000 0.00000 -0.00007 -0.00007 -0.00021 D52 -2.09750 0.00000 0.00000 -0.00003 -0.00003 -2.09752 D53 -0.00014 0.00000 0.00000 -0.00006 -0.00006 -0.00020 D54 -2.01869 0.00000 0.00000 -0.00006 -0.00006 -2.01876 D55 2.16714 0.00000 0.00000 -0.00002 -0.00002 2.16711 D56 -2.16753 0.00000 0.00000 0.00001 0.00001 -2.16752 D57 2.09710 0.00000 0.00000 0.00000 0.00000 2.09711 D58 -0.00025 0.00000 0.00000 0.00005 0.00005 -0.00021 D59 1.55819 0.00000 0.00000 0.00005 0.00005 1.55824 D60 -2.96124 0.00000 0.00000 0.00010 0.00010 -2.96114 D61 -1.16913 0.00000 0.00000 -0.00002 -0.00002 -1.16916 D62 -2.72533 0.00000 0.00000 0.00005 0.00005 -2.72528 D63 -0.96158 0.00000 0.00000 0.00010 0.00010 -0.96147 D64 0.83053 0.00000 0.00000 -0.00002 -0.00002 0.83051 D65 -0.55031 0.00000 0.00000 -0.00001 -0.00001 -0.55032 D66 1.21344 0.00000 0.00000 0.00005 0.00005 1.21348 D67 3.00555 0.00000 0.00000 -0.00008 -0.00008 3.00547 D68 0.55069 0.00000 0.00000 -0.00004 -0.00004 0.55065 D69 -1.21338 0.00000 0.00000 0.00002 0.00002 -1.21336 D70 -3.00517 0.00000 0.00000 -0.00006 -0.00006 -3.00523 D71 2.72559 0.00000 0.00000 0.00000 0.00000 2.72559 D72 0.96153 0.00000 0.00000 0.00005 0.00005 0.96158 D73 -0.83027 0.00000 0.00000 -0.00002 -0.00002 -0.83029 D74 -1.55791 0.00000 0.00000 -0.00001 -0.00001 -1.55792 D75 2.96121 0.00000 0.00000 0.00005 0.00005 2.96126 D76 1.16942 0.00000 0.00000 -0.00003 -0.00003 1.16939 D77 1.78371 0.00000 0.00000 -0.00040 -0.00040 1.78331 D78 -2.37559 0.00000 0.00000 -0.00039 -0.00039 -2.37599 D79 -0.30098 0.00000 0.00000 -0.00041 -0.00041 -0.30139 D80 0.30084 0.00000 0.00000 0.00050 0.00050 0.30133 D81 -1.78385 0.00000 0.00000 0.00049 0.00049 -1.78336 D82 2.37546 0.00000 0.00000 0.00047 0.00047 2.37593 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.266554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,13) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(2,15) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3834 -DE/DX = 0.0 ! ! R7 R(5,13) 2.3011 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3929 -DE/DX = 0.0 ! ! R9 R(5,22) 1.0814 -DE/DX = 0.0 ! ! R10 R(6,15) 2.3009 -DE/DX = 0.0 ! ! R11 R(6,21) 1.3929 -DE/DX = 0.0 ! ! R12 R(6,23) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0983 -DE/DX = 0.0 ! ! R15 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R16 R(7,13) 1.5146 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R19 R(10,15) 1.5146 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0889 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4205 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1045 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0936 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7631 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5409 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7618 -DE/DX = 0.0 ! ! A5 A(1,2,15) 118.5414 -DE/DX = 0.0 ! ! A6 A(4,2,15) 120.1312 -DE/DX = 0.0 ! ! A7 A(6,5,13) 107.0517 -DE/DX = 0.0 ! ! A8 A(6,5,17) 108.9525 -DE/DX = 0.0 ! ! A9 A(6,5,22) 127.2549 -DE/DX = 0.0 ! ! A10 A(13,5,17) 102.2705 -DE/DX = 0.0 ! ! A11 A(13,5,22) 88.5601 -DE/DX = 0.0 ! ! A12 A(17,5,22) 116.4612 -DE/DX = 0.0 ! ! A13 A(5,6,15) 107.0506 -DE/DX = 0.0 ! ! A14 A(5,6,21) 108.9531 -DE/DX = 0.0 ! ! A15 A(5,6,23) 127.2424 -DE/DX = 0.0 ! ! A16 A(15,6,21) 102.2589 -DE/DX = 0.0 ! ! A17 A(15,6,23) 88.5979 -DE/DX = 0.0 ! ! A18 A(21,6,23) 116.4577 -DE/DX = 0.0 ! ! A19 A(8,7,9) 105.324 -DE/DX = 0.0 ! ! A20 A(8,7,10) 109.1826 -DE/DX = 0.0 ! ! A21 A(8,7,13) 108.0551 -DE/DX = 0.0 ! ! A22 A(9,7,10) 110.9642 -DE/DX = 0.0 ! ! A23 A(9,7,13) 110.1667 -DE/DX = 0.0 ! ! A24 A(10,7,13) 112.8263 -DE/DX = 0.0 ! ! A25 A(7,10,11) 110.9617 -DE/DX = 0.0 ! ! A26 A(7,10,12) 109.185 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.8245 -DE/DX = 0.0 ! ! A28 A(11,10,12) 105.3238 -DE/DX = 0.0 ! ! A29 A(11,10,15) 110.1643 -DE/DX = 0.0 ! ! A30 A(12,10,15) 108.0599 -DE/DX = 0.0 ! ! A31 A(1,13,5) 97.3096 -DE/DX = 0.0 ! ! A32 A(1,13,7) 120.669 -DE/DX = 0.0 ! ! A33 A(1,13,14) 119.0 -DE/DX = 0.0 ! ! A34 A(5,13,7) 94.19 -DE/DX = 0.0 ! ! A35 A(5,13,14) 99.4905 -DE/DX = 0.0 ! ! A36 A(7,13,14) 115.948 -DE/DX = 0.0 ! ! A37 A(2,15,6) 97.3247 -DE/DX = 0.0 ! ! A38 A(2,15,10) 120.6675 -DE/DX = 0.0 ! ! A39 A(2,15,16) 118.999 -DE/DX = 0.0 ! ! A40 A(6,15,10) 94.1906 -DE/DX = 0.0 ! ! A41 A(6,15,16) 99.4739 -DE/DX = 0.0 ! ! A42 A(10,15,16) 115.9506 -DE/DX = 0.0 ! ! A43 A(5,17,18) 105.8395 -DE/DX = 0.0 ! ! A44 A(17,18,19) 109.8895 -DE/DX = 0.0 ! ! A45 A(17,18,20) 109.5614 -DE/DX = 0.0 ! ! A46 A(17,18,21) 107.2943 -DE/DX = 0.0 ! ! A47 A(19,18,20) 110.5828 -DE/DX = 0.0 ! ! A48 A(19,18,21) 109.8899 -DE/DX = 0.0 ! ! A49 A(20,18,21) 109.5611 -DE/DX = 0.0 ! ! A50 A(6,21,18) 105.8413 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0095 -DE/DX = 0.0 ! ! D2 D(3,1,2,15) -165.7659 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 165.7513 -DE/DX = 0.0 ! ! D4 D(13,1,2,15) -0.005 -DE/DX = 0.0 ! ! D5 D(2,1,13,5) -66.0187 -DE/DX = 0.0 ! ! D6 D(2,1,13,7) 33.2876 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -171.158 -DE/DX = 0.0 ! ! D8 D(3,1,13,5) 99.6882 -DE/DX = 0.0 ! ! D9 D(3,1,13,7) -161.0055 -DE/DX = 0.0 ! ! D10 D(3,1,13,14) -5.4511 -DE/DX = 0.0 ! ! D11 D(1,2,15,6) 66.0274 -DE/DX = 0.0 ! ! D12 D(1,2,15,10) -33.2886 -DE/DX = 0.0 ! ! D13 D(1,2,15,16) 171.1562 -DE/DX = 0.0 ! ! D14 D(4,2,15,6) -99.6749 -DE/DX = 0.0 ! ! D15 D(4,2,15,10) 161.0092 -DE/DX = 0.0 ! ! D16 D(4,2,15,16) 5.4539 -DE/DX = 0.0 ! ! D17 D(13,5,6,15) -0.0274 -DE/DX = 0.0 ! ! D18 D(13,5,6,21) -109.9133 -DE/DX = 0.0 ! ! D19 D(13,5,6,23) 101.5682 -DE/DX = 0.0 ! ! D20 D(17,5,6,15) 109.8719 -DE/DX = 0.0 ! ! D21 D(17,5,6,21) -0.0139 -DE/DX = 0.0 ! ! D22 D(17,5,6,23) -148.5324 -DE/DX = 0.0 ! ! D23 D(22,5,6,15) -101.5792 -DE/DX = 0.0 ! ! D24 D(22,5,6,21) 148.535 -DE/DX = 0.0 ! ! D25 D(22,5,6,23) 0.0165 -DE/DX = 0.0 ! ! D26 D(6,5,13,1) 57.1199 -DE/DX = 0.0 ! ! D27 D(6,5,13,7) -64.5505 -DE/DX = 0.0 ! ! D28 D(6,5,13,14) 178.2517 -DE/DX = 0.0 ! ! D29 D(17,5,13,1) -57.3598 -DE/DX = 0.0 ! ! D30 D(17,5,13,7) -179.0302 -DE/DX = 0.0 ! ! D31 D(17,5,13,14) 63.772 -DE/DX = 0.0 ! ! D32 D(22,5,13,1) -174.1475 -DE/DX = 0.0 ! ! D33 D(22,5,13,7) 64.1821 -DE/DX = 0.0 ! ! D34 D(22,5,13,14) -53.0157 -DE/DX = 0.0 ! ! D35 D(6,5,17,18) 10.716 -DE/DX = 0.0 ! ! D36 D(13,5,17,18) 123.7938 -DE/DX = 0.0 ! ! D37 D(22,5,17,18) -141.6447 -DE/DX = 0.0 ! ! D38 D(5,6,15,2) -57.0706 -DE/DX = 0.0 ! ! D39 D(5,6,15,10) 64.6008 -DE/DX = 0.0 ! ! D40 D(5,6,15,16) -178.2014 -DE/DX = 0.0 ! ! D41 D(21,6,15,2) 57.4042 -DE/DX = 0.0 ! ! D42 D(21,6,15,10) 179.0757 -DE/DX = 0.0 ! ! D43 D(21,6,15,16) -63.7265 -DE/DX = 0.0 ! ! D44 D(23,6,15,2) 174.1961 -DE/DX = 0.0 ! ! D45 D(23,6,15,10) -64.1324 -DE/DX = 0.0 ! ! D46 D(23,6,15,16) 53.0654 -DE/DX = 0.0 ! ! D47 D(5,6,21,18) -10.6942 -DE/DX = 0.0 ! ! D48 D(15,6,21,18) -123.7656 -DE/DX = 0.0 ! ! D49 D(23,6,21,18) 141.6364 -DE/DX = 0.0 ! ! D50 D(8,7,10,11) 115.6464 -DE/DX = 0.0 ! ! D51 D(8,7,10,12) -0.008 -DE/DX = 0.0 ! ! D52 D(8,7,10,15) -120.1777 -DE/DX = 0.0 ! ! D53 D(9,7,10,11) -0.0081 -DE/DX = 0.0 ! ! D54 D(9,7,10,12) -115.6625 -DE/DX = 0.0 ! ! D55 D(9,7,10,15) 124.1678 -DE/DX = 0.0 ! ! D56 D(13,7,10,11) -124.1905 -DE/DX = 0.0 ! ! D57 D(13,7,10,12) 120.1552 -DE/DX = 0.0 ! ! D58 D(13,7,10,15) -0.0145 -DE/DX = 0.0 ! ! D59 D(8,7,13,1) 89.2777 -DE/DX = 0.0 ! ! D60 D(8,7,13,5) -169.6667 -DE/DX = 0.0 ! ! D61 D(8,7,13,14) -66.9865 -DE/DX = 0.0 ! ! D62 D(9,7,13,1) -156.15 -DE/DX = 0.0 ! ! D63 D(9,7,13,5) -55.0944 -DE/DX = 0.0 ! ! D64 D(9,7,13,14) 47.5858 -DE/DX = 0.0 ! ! D65 D(10,7,13,1) -31.5307 -DE/DX = 0.0 ! ! D66 D(10,7,13,5) 69.5249 -DE/DX = 0.0 ! ! D67 D(10,7,13,14) 172.2051 -DE/DX = 0.0 ! ! D68 D(7,10,15,2) 31.5521 -DE/DX = 0.0 ! ! D69 D(7,10,15,6) -69.5215 -DE/DX = 0.0 ! ! D70 D(7,10,15,16) -172.1838 -DE/DX = 0.0 ! ! D71 D(11,10,15,2) 156.165 -DE/DX = 0.0 ! ! D72 D(11,10,15,6) 55.0914 -DE/DX = 0.0 ! ! D73 D(11,10,15,16) -47.5709 -DE/DX = 0.0 ! ! D74 D(12,10,15,2) -89.2615 -DE/DX = 0.0 ! ! D75 D(12,10,15,6) 169.6649 -DE/DX = 0.0 ! ! D76 D(12,10,15,16) 67.0026 -DE/DX = 0.0 ! ! D77 D(5,17,18,19) 102.1992 -DE/DX = 0.0 ! ! D78 D(5,17,18,20) -136.1116 -DE/DX = 0.0 ! ! D79 D(5,17,18,21) -17.2447 -DE/DX = 0.0 ! ! D80 D(17,18,21,6) 17.2366 -DE/DX = 0.0 ! ! D81 D(19,18,21,6) -102.207 -DE/DX = 0.0 ! ! D82 D(20,18,21,6) 136.1037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886342 0.705781 1.482403 2 6 0 -0.885961 -0.705655 1.482356 3 1 0 -0.470316 1.245508 2.329372 4 1 0 -0.469496 -1.245190 2.329231 5 6 0 0.758150 0.691925 -0.822455 6 6 0 0.758095 -0.691442 -0.822884 7 6 0 -2.084877 0.778642 -0.731424 8 1 0 -3.097765 1.139536 -0.505580 9 1 0 -1.852769 1.171573 -1.730444 10 6 0 -2.084664 -0.779021 -0.731324 11 1 0 -1.852586 -1.171971 -1.730340 12 1 0 -3.097408 -1.140208 -0.505296 13 6 0 -1.137613 1.366424 0.293923 14 1 0 -0.997595 2.445415 0.249870 15 6 0 -1.136977 -1.366363 0.293860 16 1 0 -0.996343 -2.445266 0.249741 17 8 0 1.773019 1.144004 0.017622 18 6 0 2.553456 -0.000167 0.333380 19 1 0 3.480680 0.000131 -0.266802 20 1 0 2.787015 -0.000612 1.401727 21 8 0 1.773121 -1.144133 0.016657 22 1 0 0.478854 1.346823 -1.636404 23 1 0 0.478932 -1.345635 -1.637465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 H 1.087078 2.167310 0.000000 4 H 2.167295 1.087078 2.490699 0.000000 5 C 2.831416 3.157290 3.427768 3.897775 0.000000 6 C 3.157650 2.831475 3.898395 3.427746 1.383368 7 C 2.518496 2.922560 3.491882 4.009109 2.845805 8 H 3.005097 3.499814 3.866739 4.542122 3.894720 9 H 3.387230 3.844578 4.289376 4.922920 2.805602 10 C 2.922533 2.518461 4.009077 3.491858 3.202121 11 H 3.844645 3.387215 4.923021 4.289337 3.333813 12 H 3.499633 3.005012 4.541871 3.866715 4.280494 13 C 1.382777 2.401918 2.145451 3.377779 2.301122 14 H 2.134910 3.385369 2.458074 4.268864 2.703192 15 C 2.401923 1.382775 3.377812 2.145448 3.012343 16 H 3.385359 2.134894 4.268885 2.458053 3.750976 17 O 3.067544 3.554835 3.222893 4.010070 1.392862 18 C 3.694703 3.694245 3.831303 3.830371 2.244565 19 H 4.756947 4.756599 4.888911 4.888159 2.863477 20 H 3.741531 3.740901 3.608815 3.607507 3.089156 21 O 3.555747 3.067776 4.011489 3.222971 2.259510 22 H 3.464341 3.975179 4.079040 4.831580 1.081393 23 H 3.975659 3.464937 4.832276 4.079740 2.212206 6 7 8 9 10 6 C 0.000000 7 C 3.201875 0.000000 8 H 4.280283 1.098723 0.000000 9 H 3.333332 1.098322 1.746807 0.000000 10 C 2.845581 1.557663 2.181329 2.203822 0.000000 11 H 2.805360 2.203788 2.897166 2.343543 1.098318 12 H 3.894504 2.181362 2.279744 2.897317 1.098725 13 C 3.012603 1.514639 2.129056 2.155800 2.559486 14 H 3.751416 2.218841 2.585873 2.505123 3.541391 15 C 2.300855 2.559447 3.280750 3.324347 1.514623 16 H 2.702679 3.541352 4.223422 4.211427 2.218851 17 O 2.259510 3.946887 4.898806 4.025274 4.375004 18 C 2.244578 4.822291 5.825726 5.004714 4.822071 19 H 2.863559 5.638916 6.680659 5.653335 5.638786 20 H 3.089118 5.375211 6.290341 5.719449 5.374856 21 O 1.392851 4.375024 5.404943 4.643483 3.946554 22 H 2.212310 2.777506 3.756852 2.340090 3.451088 23 H 1.081408 3.450592 4.500000 3.432464 2.777439 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 C 3.324496 3.280663 0.000000 14 H 4.211618 4.223291 1.088930 0.000000 15 C 2.155753 2.129105 2.732787 3.814579 0.000000 16 H 2.505026 2.586065 3.814563 4.890681 1.088925 17 O 4.643719 5.404825 2.932165 3.069839 3.853093 18 C 5.004526 5.825405 3.936130 4.312518 3.935397 19 H 5.653273 6.680457 4.848690 5.128480 4.848134 20 H 5.719075 6.289821 4.301014 4.651139 4.300041 21 O 4.024740 4.898419 3.853848 4.540497 2.931705 22 H 3.433476 4.500487 2.517839 2.635306 3.701109 23 H 2.339822 3.756890 3.701181 4.484889 2.518255 16 17 18 19 20 16 H 0.000000 17 O 4.539395 0.000000 18 C 4.311216 1.420533 0.000000 19 H 5.127428 2.074958 1.104519 0.000000 20 H 4.649431 2.062542 1.093578 1.806975 0.000000 21 O 3.068747 2.288137 1.420526 2.074957 2.062532 22 H 4.484829 2.109929 3.162026 3.563755 4.046409 23 H 2.635749 3.257649 3.161988 3.563747 4.046359 21 22 23 21 O 0.000000 22 H 3.257699 0.000000 23 H 2.109893 2.692458 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813779 -0.706626 1.466355 2 6 0 0.813299 0.704810 1.467162 3 1 0 0.370763 -1.246896 2.299173 4 1 0 0.369772 1.243802 2.300534 5 6 0 -0.755726 -0.691435 -0.890197 6 6 0 -0.755756 0.691933 -0.889774 7 6 0 2.082907 -0.778062 -0.707819 8 1 0 3.088033 -1.139043 -0.449734 9 1 0 1.883081 -1.170389 -1.714029 10 6 0 2.082580 0.779601 -0.706770 11 1 0 1.882729 1.173154 -1.712492 12 1 0 3.087505 1.140700 -0.448061 13 6 0 1.103195 -1.366524 0.286167 14 1 0 0.964743 -2.445495 0.236971 15 6 0 1.102367 1.366262 0.287761 16 1 0 0.963148 2.445186 0.239804 17 8 0 -1.797059 -1.144083 -0.083476 18 6 0 -2.587331 -0.000147 0.207718 19 1 0 -3.494770 -0.000122 -0.421978 20 1 0 -2.855132 -0.000372 1.267999 21 8 0 -1.797293 1.144054 -0.083039 22 1 0 -0.450348 -1.345817 -1.695143 23 1 0 -0.450583 1.346642 -1.694553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533955 0.9990983 0.9274708 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52882 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34584 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48267 0.48731 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58293 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69178 0.72548 0.73816 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84911 0.85909 0.86661 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12048 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14808 1.19963 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31436 1.32932 1.39994 1.41507 1.44142 Alpha virt. eigenvalues -- 1.46299 1.48674 1.53315 1.56380 1.58417 Alpha virt. eigenvalues -- 1.62902 1.64400 1.67991 1.73240 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85799 1.87093 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01312 2.01546 2.02325 2.05923 2.07782 Alpha virt. eigenvalues -- 2.09886 2.11358 2.18129 2.18380 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27814 2.27962 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55047 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76763 2.80347 2.88868 2.89671 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01195 4.12430 4.12774 Alpha virt. eigenvalues -- 4.22314 4.28834 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00007 0.00000 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00083 0.00050 0.00056 0.00021 -0.00042 7 3PX 0.00009 -0.00004 -0.00004 -0.00015 0.00041 8 3PY -0.00025 0.00015 -0.00012 0.00018 -0.00110 9 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 18 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 19 2PY 0.00000 0.00001 0.00001 0.00005 -0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 21 3S 0.00072 -0.00065 0.00056 0.00021 0.00042 22 3PX -0.00006 0.00008 -0.00004 -0.00015 -0.00041 23 3PY -0.00021 0.00019 0.00012 -0.00018 -0.00110 24 3PZ -0.00020 0.00026 -0.00013 -0.00011 0.00054 25 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 26 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 30 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 31 3 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 32 2S -0.00006 0.00002 -0.00005 -0.00014 0.00013 33 4 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 34 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 35 5 C 1S 0.00001 -0.00001 -0.00012 0.70379 -0.70061 36 2S 0.00027 0.00011 -0.00037 0.03469 -0.03553 37 2PX -0.00026 0.00001 -0.00006 -0.00042 0.00032 38 2PY -0.00015 -0.00005 -0.00013 -0.00028 -0.00007 39 2PZ 0.00022 0.00001 0.00003 0.00052 -0.00061 40 3S -0.00209 -0.00008 0.00100 -0.00731 0.01889 41 3PX 0.00108 -0.00034 -0.00084 -0.00005 0.00001 42 3PY 0.00067 0.00011 0.00051 0.00054 0.00447 43 3PZ -0.00100 0.00029 0.00071 -0.00060 0.00249 44 4XX 0.00010 -0.00001 0.00012 -0.00640 0.00609 45 4YY 0.00011 -0.00010 -0.00003 -0.00644 0.00588 46 4ZZ 0.00005 -0.00004 -0.00006 -0.00636 0.00606 47 4XY 0.00007 0.00003 -0.00004 0.00009 0.00004 48 4XZ -0.00007 0.00000 -0.00017 -0.00020 0.00020 49 4YZ -0.00006 -0.00004 -0.00001 0.00008 -0.00001 50 6 C 1S -0.00001 0.00000 -0.00012 0.70026 0.70413 51 2S 0.00002 0.00029 -0.00037 0.03451 0.03571 52 2PX 0.00009 -0.00024 -0.00006 -0.00042 -0.00032 53 2PY 0.00000 0.00015 0.00013 0.00028 -0.00007 54 2PZ -0.00006 0.00022 0.00003 0.00052 0.00061 55 3S 0.00052 -0.00203 0.00100 -0.00722 -0.01893 56 3PX -0.00063 0.00094 -0.00084 -0.00005 -0.00002 57 3PY 0.00008 -0.00067 -0.00051 -0.00056 0.00447 58 3PZ 0.00056 -0.00087 0.00071 -0.00059 -0.00249 59 4XX -0.00004 0.00009 0.00012 -0.00637 -0.00613 60 4YY -0.00012 0.00008 -0.00003 -0.00641 -0.00591 61 4ZZ -0.00005 0.00004 -0.00006 -0.00633 -0.00609 62 4XY -0.00001 -0.00007 0.00004 -0.00009 0.00004 63 4XZ 0.00002 -0.00007 -0.00017 -0.00020 -0.00020 64 4YZ 0.00002 0.00007 0.00001 -0.00008 -0.00001 65 7 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 66 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 67 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 68 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 70 3S -0.00095 0.00011 0.00003 0.00021 0.00052 71 3PX 0.00046 -0.00010 -0.00022 -0.00031 0.00031 72 3PY -0.00008 0.00015 0.00017 -0.00004 0.00019 73 3PZ -0.00017 -0.00002 0.00006 -0.00029 0.00052 74 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 75 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 76 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 77 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 78 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 79 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 80 8 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 81 2S -0.00009 0.00004 0.00011 0.00032 -0.00036 82 9 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 83 2S -0.00003 0.00001 0.00007 -0.00036 0.00027 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 85 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 86 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 87 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 88 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 89 3S 0.00038 -0.00088 0.00003 0.00021 -0.00051 90 3PX -0.00022 0.00041 -0.00022 -0.00031 -0.00031 91 3PY -0.00017 0.00004 -0.00017 0.00004 0.00019 92 3PZ 0.00003 -0.00017 0.00006 -0.00028 -0.00052 93 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 94 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 95 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 96 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 97 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 98 4YZ 0.00000 0.00000 -0.00002 0.00002 0.00005 99 11 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 100 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 102 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 103 13 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 104 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 105 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 106 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 107 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 108 3S 0.00104 -0.00008 -0.00054 0.00144 -0.00417 109 3PX 0.00012 0.00009 0.00018 -0.00078 0.00116 110 3PY 0.00042 -0.00006 -0.00037 0.00028 -0.00133 111 3PZ -0.00029 -0.00014 -0.00029 -0.00005 -0.00027 112 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 113 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 114 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 115 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 116 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 117 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 119 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 120 15 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 121 2S 0.00003 -0.00013 0.00008 -0.00040 -0.00093 122 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 123 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 124 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 125 3S -0.00037 0.00097 -0.00055 0.00142 0.00418 126 3PX 0.00005 0.00014 0.00018 -0.00077 -0.00117 127 3PY 0.00017 -0.00039 0.00038 -0.00027 -0.00133 128 3PZ -0.00005 -0.00032 -0.00029 -0.00005 0.00026 129 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 130 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 131 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 132 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 133 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 134 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 136 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 137 17 O 1S 0.98235 0.14300 -0.00006 -0.00003 0.00013 138 2S 0.02547 0.00378 0.00005 0.00011 0.00031 139 2PX 0.00013 0.00001 0.00010 -0.00010 0.00007 140 2PY 0.00087 0.00010 0.00000 0.00004 0.00003 141 2PZ -0.00031 -0.00004 -0.00005 0.00003 -0.00003 142 3S 0.01306 0.00164 0.00094 -0.00007 -0.00324 143 3PX 0.00031 -0.00002 -0.00058 0.00043 -0.00052 144 3PY 0.00037 0.00014 -0.00045 -0.00072 -0.00023 145 3PZ -0.00021 0.00006 0.00039 0.00015 0.00001 146 4XX -0.00813 -0.00118 -0.00014 -0.00015 0.00034 147 4YY -0.00819 -0.00123 -0.00049 -0.00001 0.00036 148 4ZZ -0.00812 -0.00113 0.00005 -0.00005 0.00033 149 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 150 4XZ 0.00003 0.00002 0.00017 0.00031 -0.00037 151 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 152 18 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 153 2S 0.00022 0.00029 0.04865 -0.00053 0.00000 154 2PX 0.00016 0.00022 0.00093 0.00014 0.00000 155 2PY -0.00035 0.00026 0.00000 0.00000 -0.00006 156 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 157 3S -0.00166 -0.00222 -0.01346 0.00269 0.00001 158 3PX -0.00049 -0.00065 -0.00021 0.00125 0.00000 159 3PY 0.00095 -0.00071 0.00000 0.00000 -0.00003 160 3PZ 0.00007 0.00009 0.00041 -0.00115 0.00000 161 4XX 0.00009 0.00012 -0.00874 0.00017 0.00000 162 4YY 0.00023 0.00030 -0.00875 0.00004 0.00000 163 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 164 4XY -0.00015 0.00011 0.00000 0.00000 0.00004 165 4XZ -0.00003 -0.00004 -0.00006 -0.00017 0.00000 166 4YZ 0.00005 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0.53316 136 2S 0.34211 137 17 O 1S 1.99235 138 2S 0.89849 139 2PX 0.90464 140 2PY 0.96624 141 2PZ 1.04399 142 3S 1.01130 143 3PX 0.48636 144 3PY 0.56111 145 3PZ 0.60063 146 4XX 0.00298 147 4YY -0.00142 148 4ZZ -0.00756 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00584 152 18 C 1S 1.99194 153 2S 0.71161 154 2PX 0.67636 155 2PY 0.53363 156 2PZ 0.77478 157 3S 0.44897 158 3PX 0.18884 159 3PY 0.10121 160 3PZ 0.28841 161 4XX 0.00763 162 4YY 0.00402 163 4ZZ 0.01051 164 4XY 0.02512 165 4XZ 0.01631 166 4YZ 0.01271 167 19 H 1S 0.54065 168 2S 0.33332 169 20 H 1S 0.54105 170 2S 0.30638 171 21 O 1S 1.99235 172 2S 0.89848 173 2PX 0.90464 174 2PY 0.96620 175 2PZ 1.04405 176 3S 1.01131 177 3PX 0.48634 178 3PY 0.56108 179 3PZ 0.60068 180 4XX 0.00299 181 4YY -0.00141 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00583 186 22 H 1S 0.52886 187 2S 0.31105 188 23 H 1S 0.52886 189 2S 0.31107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863710 0.513849 0.366953 -0.050074 -0.014272 -0.027126 2 C 0.513849 4.863795 -0.050069 0.366956 -0.027156 -0.014284 3 H 0.366953 -0.050069 0.612038 -0.007056 0.000047 0.000247 4 H -0.050074 0.366956 -0.007056 0.612045 0.000247 0.000046 5 C -0.014272 -0.027156 0.000047 0.000247 4.925745 0.511395 6 C -0.027126 -0.014284 0.000247 0.000046 0.511395 4.925808 7 C -0.024798 -0.030120 0.005621 -0.000116 -0.016320 -0.008677 8 H -0.005806 0.001827 -0.000064 -0.000002 0.002106 0.000388 9 H 0.003489 0.000899 -0.000185 0.000016 -0.005287 0.000464 10 C -0.030114 -0.024796 -0.000116 0.005622 -0.008681 -0.016346 11 H 0.000899 0.003490 0.000016 -0.000185 0.000464 -0.005291 12 H 0.001828 -0.005807 -0.000002 -0.000064 0.000388 0.002107 13 C 0.567556 -0.040456 -0.049078 0.005863 0.108684 -0.005098 14 H -0.038390 0.007058 -0.007911 -0.000146 -0.008922 0.000944 15 C -0.040449 0.567545 0.005863 -0.049077 -0.005104 0.108698 16 H 0.007059 -0.038391 -0.000146 -0.007911 0.000945 -0.008929 17 O 0.001627 0.002499 0.000454 -0.000013 0.232655 -0.040890 18 C 0.002091 0.002096 0.000109 0.000109 -0.062501 -0.062514 19 H 0.000173 0.000173 0.000002 0.000002 0.005050 0.005055 20 H -0.000027 -0.000027 0.000088 0.000088 0.005086 0.005082 21 O 0.002490 0.001623 -0.000013 0.000455 -0.040892 0.232652 22 H -0.000244 0.001156 -0.000105 0.000012 0.363428 -0.045551 23 H 0.001155 -0.000239 0.000012 -0.000105 -0.045547 0.363409 7 8 9 10 11 12 1 C -0.024798 -0.005806 0.003489 -0.030114 0.000899 0.001828 2 C -0.030120 0.001827 0.000899 -0.024796 0.003490 -0.005807 3 H 0.005621 -0.000064 -0.000185 -0.000116 0.000016 -0.000002 4 H -0.000116 -0.000002 0.000016 0.005622 -0.000185 -0.000064 5 C -0.016320 0.002106 -0.005287 -0.008681 0.000464 0.000388 6 C -0.008677 0.000388 0.000464 -0.016346 -0.005291 0.002107 7 C 5.075085 0.368644 0.356906 0.329150 -0.028747 -0.035153 8 H 0.368644 0.601471 -0.043451 -0.035155 0.004711 -0.010679 9 H 0.356906 -0.043451 0.625251 -0.028742 -0.011487 0.004712 10 C 0.329150 -0.035155 -0.028742 5.075095 0.356915 0.368635 11 H -0.028747 0.004711 -0.011487 0.356915 0.625246 -0.043449 12 H -0.035153 -0.010679 0.004712 0.368635 -0.043449 0.601479 13 C 0.371243 -0.034291 -0.037710 -0.035093 0.001630 0.002204 14 H -0.053192 -0.000543 -0.001210 0.005215 -0.000165 -0.000109 15 C -0.035090 0.002206 0.001628 0.371228 -0.037709 -0.034287 16 H 0.005215 -0.000109 -0.000165 -0.053188 -0.001212 -0.000542 17 O 0.000367 -0.000024 0.000142 0.000172 -0.000004 -0.000001 18 C 0.000003 0.000000 -0.000011 0.000003 -0.000011 0.000000 19 H 0.000003 0.000000 0.000001 0.000003 0.000001 0.000000 20 H -0.000003 0.000000 -0.000001 -0.000003 -0.000001 0.000000 21 O 0.000171 -0.000001 -0.000004 0.000368 0.000142 -0.000024 22 H -0.002069 -0.000275 0.007912 0.000178 -0.000510 0.000014 23 H 0.000176 0.000014 -0.000511 -0.002064 0.007913 -0.000275 13 14 15 16 17 18 1 C 0.567556 -0.038390 -0.040449 0.007059 0.001627 0.002091 2 C -0.040456 0.007058 0.567545 -0.038391 0.002499 0.002096 3 H -0.049078 -0.007911 0.005863 -0.000146 0.000454 0.000109 4 H 0.005863 -0.000146 -0.049077 -0.007911 -0.000013 0.000109 5 C 0.108684 -0.008922 -0.005104 0.000945 0.232655 -0.062501 6 C -0.005098 0.000944 0.108698 -0.008929 -0.040890 -0.062514 7 C 0.371243 -0.053192 -0.035090 0.005215 0.000367 0.000003 8 H -0.034291 -0.000543 0.002206 -0.000109 -0.000024 0.000000 9 H -0.037710 -0.001210 0.001628 -0.000165 0.000142 -0.000011 10 C -0.035093 0.005215 0.371228 -0.053188 0.000172 0.000003 11 H 0.001630 -0.000165 -0.037709 -0.001212 -0.000004 -0.000011 12 H 0.002204 -0.000109 -0.034287 -0.000542 -0.000001 0.000000 13 C 4.996788 0.361724 -0.023077 0.000197 -0.020439 0.001061 14 H 0.361724 0.610168 0.000197 -0.000003 0.000693 -0.000074 15 C -0.023077 0.000197 4.996747 0.361731 -0.000065 0.001062 16 H 0.000197 -0.000003 0.361731 0.610146 -0.000014 -0.000074 17 O -0.020439 0.000693 -0.000065 -0.000014 8.198837 0.265662 18 C 0.001061 -0.000074 0.001062 -0.000074 0.265662 4.653378 19 H -0.000104 0.000000 -0.000104 0.000000 -0.050458 0.344935 20 H 0.000223 0.000003 0.000224 0.000003 -0.034091 0.370044 21 O -0.000062 -0.000014 -0.020459 0.000696 -0.046004 0.265667 22 H -0.025394 0.000008 0.001567 -0.000045 -0.034861 0.005512 23 H 0.001566 -0.000045 -0.025383 0.000006 0.002096 0.005512 19 20 21 22 23 1 C 0.000173 -0.000027 0.002490 -0.000244 0.001155 2 C 0.000173 -0.000027 0.001623 0.001156 -0.000239 3 H 0.000002 0.000088 -0.000013 -0.000105 0.000012 4 H 0.000002 0.000088 0.000455 0.000012 -0.000105 5 C 0.005050 0.005086 -0.040892 0.363428 -0.045547 6 C 0.005055 0.005082 0.232652 -0.045551 0.363409 7 C 0.000003 -0.000003 0.000171 -0.002069 0.000176 8 H 0.000000 0.000000 -0.000001 -0.000275 0.000014 9 H 0.000001 -0.000001 -0.000004 0.007912 -0.000511 10 C 0.000003 -0.000003 0.000368 0.000178 -0.002064 11 H 0.000001 -0.000001 0.000142 -0.000510 0.007913 12 H 0.000000 0.000000 -0.000024 0.000014 -0.000275 13 C -0.000104 0.000223 -0.000062 -0.025394 0.001566 14 H 0.000000 0.000003 -0.000014 0.000008 -0.000045 15 C -0.000104 0.000224 -0.020459 0.001567 -0.025383 16 H 0.000000 0.000003 0.000696 -0.000045 0.000006 17 O -0.050458 -0.034091 -0.046004 -0.034861 0.002096 18 C 0.344935 0.370044 0.265667 0.005512 0.005512 19 H 0.685922 -0.067660 -0.050462 0.000720 0.000720 20 H -0.067660 0.603126 -0.034093 -0.000316 -0.000316 21 O -0.050462 -0.034093 8.198895 0.002095 -0.034869 22 H 0.000720 -0.000316 0.002095 0.566922 -0.000243 23 H 0.000720 -0.000316 -0.034869 -0.000243 0.566954 Mulliken charges: 1 1 C -0.101580 2 C -0.101622 3 H 0.123296 4 H 0.123290 5 C 0.078442 6 C 0.078409 7 C -0.278301 8 H 0.149031 9 H 0.127343 10 C -0.278285 11 H 0.127345 12 H 0.149023 13 C -0.147937 14 H 0.124713 15 C -0.147893 16 H 0.124732 17 O -0.478340 18 C 0.207938 19 H 0.126030 20 H 0.152569 21 O -0.478357 22 H 0.160089 23 H 0.160064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021716 2 C 0.021668 5 C 0.238531 6 C 0.238473 7 C -0.001927 10 C -0.001917 13 C -0.023224 15 C -0.023161 17 O -0.478340 18 C 0.486537 21 O -0.478357 Electronic spatial extent (au): = 1485.1238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= 0.0001 Z= -1.0836 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5589 YY= -66.3032 ZZ= -62.1439 XY= 0.0009 XZ= -2.8254 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4431 YY= -2.3012 ZZ= 1.8581 XY= 0.0009 XZ= -2.8254 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7649 YYY= 0.0000 ZZZ= -0.9063 XYY= 4.0795 XXY= -0.0027 XXZ= 0.4513 XZZ= -11.0201 YZZ= -0.0035 YYZ= -2.8062 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8459 YYYY= -453.5213 ZZZZ= -374.8268 XXXY= 0.0180 XXXZ= -18.8505 YYYX= -0.0065 YYYZ= -0.0006 ZZZX= -10.3948 ZZZY= -0.0033 XXYY= -281.2115 XXZZ= -255.2193 YYZZ= -134.5011 XXYZ= 0.0014 YYXZ= -1.1876 ZZXY= -0.0020 N-N= 6.491505219238D+02 E-N=-2.463408764596D+03 KE= 4.958693476242D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168158 29.026279 2 O -19.168142 29.026340 3 O -10.286022 15.888300 4 O -10.237379 15.880864 5 O -10.236771 15.892190 6 O -10.185785 15.881680 7 O -10.185614 15.887771 8 O -10.184997 15.891133 9 O -10.184981 15.885279 10 O -10.169176 15.876565 11 O -10.168687 15.886138 12 O -1.102110 2.290479 13 O -1.006409 2.783780 14 O -0.830584 1.393770 15 O -0.761109 1.732937 16 O -0.735992 1.473513 17 O -0.729959 1.511900 18 O -0.641465 1.871450 19 O -0.607858 1.697554 20 O -0.606735 1.504330 21 O -0.585295 1.405900 22 O -0.528815 1.344143 23 O -0.500664 1.235577 24 O -0.494693 0.988566 25 O -0.470844 1.372454 26 O -0.453100 1.129799 27 O -0.451438 1.558010 28 O -0.439874 1.455886 29 O -0.408473 1.373792 30 O -0.397517 1.222867 31 O -0.388486 1.335520 32 O -0.379542 1.737692 33 O -0.362675 1.576518 34 O -0.351207 2.031573 35 O -0.345837 1.372157 36 O -0.328523 2.080261 37 O -0.322524 1.474118 38 O -0.317249 1.376117 39 O -0.274650 1.485616 40 O -0.196480 1.364484 41 O -0.190506 1.731373 42 V -0.004619 1.485961 43 V 0.015444 1.609489 44 V 0.081000 0.915236 45 V 0.109310 1.687713 46 V 0.112672 1.183813 47 V 0.119642 0.934059 48 V 0.130581 1.027767 49 V 0.133838 1.168722 50 V 0.145653 1.769694 51 V 0.154504 1.476204 52 V 0.169645 1.340453 53 V 0.171659 1.165738 54 V 0.175187 1.480954 55 V 0.180022 1.674228 56 V 0.197237 1.279955 57 V 0.202997 1.210197 58 V 0.212494 2.247301 59 V 0.242897 1.377269 60 V 0.243185 1.426428 61 V 0.247893 1.298366 62 V 0.305771 1.659864 63 V 0.317427 1.461579 64 V 0.328688 1.784328 65 V 0.375848 2.420501 66 V 0.435522 1.974851 67 V 0.470772 1.835979 68 V 0.482675 1.849582 69 V 0.487314 1.723975 70 V 0.505733 1.943392 71 V 0.530406 2.090504 72 V 0.534082 2.107408 73 V 0.546820 2.682741 74 V 0.570176 2.010597 75 V 0.573648 2.105082 76 V 0.582504 1.893115 77 V 0.582925 2.333062 78 V 0.605969 2.037484 79 V 0.626449 1.941521 80 V 0.646690 2.544772 81 V 0.651719 2.585722 82 V 0.680286 2.396512 83 V 0.691784 2.207572 84 V 0.725476 2.419923 85 V 0.738161 2.502973 86 V 0.747144 2.102282 87 V 0.763060 2.595358 88 V 0.804864 2.690006 89 V 0.813052 2.493485 90 V 0.824729 2.636042 91 V 0.835678 2.550299 92 V 0.847804 2.543678 93 V 0.849114 2.717512 94 V 0.859094 2.467648 95 V 0.866606 2.758966 96 V 0.882278 2.477025 97 V 0.888054 2.763391 98 V 0.891084 2.716568 99 V 0.897244 2.421021 100 V 0.904014 2.640520 101 V 0.919504 2.645865 102 V 0.950538 2.581709 103 V 0.962279 2.723167 104 V 0.973365 2.502823 105 V 0.985619 2.701331 106 V 1.011381 2.627214 107 V 1.053432 2.444104 108 V 1.076080 2.863471 109 V 1.120479 2.670110 110 V 1.129661 2.448998 111 V 1.140327 2.491410 112 V 1.148085 2.912387 113 V 1.199628 2.731701 114 V 1.202988 2.410073 115 V 1.251517 2.443059 116 V 1.289976 2.613614 117 V 1.314358 3.089078 118 V 1.329325 2.513770 119 V 1.399939 2.550939 120 V 1.415068 2.593869 121 V 1.441421 2.613791 122 V 1.462994 2.614745 123 V 1.486740 2.665557 124 V 1.533145 2.751294 125 V 1.563799 2.815719 126 V 1.584172 2.784669 127 V 1.629020 2.826498 128 V 1.643996 2.794613 129 V 1.679906 2.875230 130 V 1.732398 2.883786 131 V 1.746866 2.873377 132 V 1.759811 3.108719 133 V 1.792130 3.008158 134 V 1.857993 3.081156 135 V 1.870926 3.167625 136 V 1.893797 3.375296 137 V 1.898645 3.266152 138 V 1.944180 3.272882 139 V 1.961283 3.454092 140 V 1.963136 3.439662 141 V 1.988872 3.731398 142 V 2.013124 3.677755 143 V 2.015462 3.676138 144 V 2.023250 3.500442 145 V 2.059231 3.569118 146 V 2.077816 3.498319 147 V 2.098855 3.469846 148 V 2.113576 3.535428 149 V 2.181294 3.674326 150 V 2.183797 3.631672 151 V 2.237829 3.551371 152 V 2.261893 3.625929 153 V 2.278145 3.580711 154 V 2.279615 3.533976 155 V 2.316274 3.724467 156 V 2.318609 3.591521 157 V 2.372388 3.754107 158 V 2.414585 3.847183 159 V 2.448597 3.809327 160 V 2.459888 3.794968 161 V 2.464084 3.874488 162 V 2.482330 3.840202 163 V 2.510894 4.035322 164 V 2.550466 3.953372 165 V 2.590793 4.382960 166 V 2.633659 4.414755 167 V 2.648742 4.252925 168 V 2.674134 4.230525 169 V 2.691906 4.389555 170 V 2.701501 4.314909 171 V 2.754743 4.306799 172 V 2.767634 4.287724 173 V 2.803465 4.638504 174 V 2.888677 4.501924 175 V 2.896712 4.659998 176 V 2.943390 4.756885 177 V 3.132758 4.934983 178 V 3.137593 4.879034 179 V 4.011945 10.924014 180 V 4.124297 10.774038 181 V 4.127743 10.127383 182 V 4.223137 10.317972 183 V 4.288343 10.231787 184 V 4.360772 10.435646 185 V 4.379926 10.329753 186 V 4.448628 10.394574 187 V 4.509012 10.502749 188 V 4.603268 10.567518 189 V 4.870958 11.529687 Total kinetic energy from orbitals= 4.958693476242D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|JX3515|08-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-0.8863424307,0.7057810818,1.4824031087|C,-0.8859606154,-0.7056545 875,1.4823556105|H,-0.4703157161,1.2455079969,2.329371991|H,-0.4694960 487,-1.2451904578,2.3292305523|C,0.7581498565,0.6919253387,-0.82245477 05|C,0.7580953855,-0.691442288,-0.8228836661|C,-2.084876877,0.77864206 09,-0.7314236541|H,-3.0977649855,1.1395360197,-0.5055799657|H,-1.85276 85751,1.171572521,-1.7304440323|C,-2.0846637271,-0.7790211135,-0.73132 36337|H,-1.8525862555,-1.1719705072,-1.7303399346|H,-3.0974084763,-1.1 402076171,-0.505295628|C,-1.1376127436,1.3664240641,0.2939226705|H,-0. 9975947051,2.4454153167,0.2498701989|C,-1.1369765813,-1.3663626762,0.2 938600303|H,-0.9963431517,-2.4452660119,0.2497412091|O,1.7730188459,1. 1440044412,0.0176221192|C,2.5534564916,-0.0001665539,0.3333803768|H,3. 480680216,0.0001309943,-0.2668018125|H,2.7870150821,-0.0006115091,1.40 1726559|O,1.773121267,-1.1441326793,0.0166572164|H,0.4788542652,1.3468 231822,-1.6364043859|H,0.4789324793,-1.3456350161,-1.6374651592||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.788e-009|RMSF=7.2 55e-006|Dipole=-0.036588,0.0002415,-0.4277264|Quadrupole=0.1954524,-1. 7108912,1.5154387,-0.0007277,2.0624384,-0.0013334|PG=C01 [X(C9H12O2)]| |@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 26 minutes 12.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:00:04 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8863424307,0.7057810818,1.4824031087 C,0,-0.8859606154,-0.7056545875,1.4823556105 H,0,-0.4703157161,1.2455079969,2.329371991 H,0,-0.4694960487,-1.2451904578,2.3292305523 C,0,0.7581498565,0.6919253387,-0.8224547705 C,0,0.7580953855,-0.691442288,-0.8228836661 C,0,-2.084876877,0.7786420609,-0.7314236541 H,0,-3.0977649855,1.1395360197,-0.5055799657 H,0,-1.8527685751,1.171572521,-1.7304440323 C,0,-2.0846637271,-0.7790211135,-0.7313236337 H,0,-1.8525862555,-1.1719705072,-1.7303399346 H,0,-3.0974084763,-1.1402076171,-0.505295628 C,0,-1.1376127436,1.3664240641,0.2939226705 H,0,-0.9975947051,2.4454153167,0.2498701989 C,0,-1.1369765813,-1.3663626762,0.2938600303 H,0,-0.9963431517,-2.4452660119,0.2497412091 O,0,1.7730188459,1.1440044412,0.0176221192 C,0,2.5534564916,-0.0001665539,0.3333803768 H,0,3.480680216,0.0001309943,-0.2668018125 H,0,2.7870150821,-0.0006115091,1.401726559 O,0,1.773121267,-1.1441326793,0.0166572164 H,0,0.4788542652,1.3468231822,-1.6364043859 H,0,0.4789324793,-1.3456350161,-1.6374651592 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0871 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.3828 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0871 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3834 calculate D2E/DX2 analytically ! ! R7 R(5,13) 2.3011 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(5,22) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.3009 calculate D2E/DX2 analytically ! ! R11 R(6,21) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(6,23) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.5146 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0889 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1045 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7631 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 118.5409 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 120.1313 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.7618 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 118.5414 calculate D2E/DX2 analytically ! ! A6 A(4,2,15) 120.1312 calculate D2E/DX2 analytically ! ! A7 A(6,5,13) 107.0517 calculate D2E/DX2 analytically ! ! A8 A(6,5,17) 108.9525 calculate D2E/DX2 analytically ! ! A9 A(6,5,22) 127.2549 calculate D2E/DX2 analytically ! ! A10 A(13,5,17) 102.2705 calculate D2E/DX2 analytically ! ! A11 A(13,5,22) 88.5601 calculate D2E/DX2 analytically ! ! A12 A(17,5,22) 116.4612 calculate D2E/DX2 analytically ! ! A13 A(5,6,15) 107.0506 calculate D2E/DX2 analytically ! ! A14 A(5,6,21) 108.9531 calculate D2E/DX2 analytically ! ! A15 A(5,6,23) 127.2424 calculate D2E/DX2 analytically ! ! A16 A(15,6,21) 102.2589 calculate D2E/DX2 analytically ! ! A17 A(15,6,23) 88.5979 calculate D2E/DX2 analytically ! ! A18 A(21,6,23) 116.4577 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 105.324 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 109.1826 calculate D2E/DX2 analytically ! ! A21 A(8,7,13) 108.0551 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 110.9642 calculate D2E/DX2 analytically ! ! A23 A(9,7,13) 110.1667 calculate D2E/DX2 analytically ! ! A24 A(10,7,13) 112.8263 calculate D2E/DX2 analytically ! ! A25 A(7,10,11) 110.9617 calculate D2E/DX2 analytically ! ! A26 A(7,10,12) 109.185 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 112.8245 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 105.3238 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 110.1643 calculate D2E/DX2 analytically ! ! A30 A(12,10,15) 108.0599 calculate D2E/DX2 analytically ! ! A31 A(1,13,5) 97.3096 calculate D2E/DX2 analytically ! ! A32 A(1,13,7) 120.669 calculate D2E/DX2 analytically ! ! A33 A(1,13,14) 119.0 calculate D2E/DX2 analytically ! ! A34 A(5,13,7) 94.19 calculate D2E/DX2 analytically ! ! A35 A(5,13,14) 99.4905 calculate D2E/DX2 analytically ! ! A36 A(7,13,14) 115.948 calculate D2E/DX2 analytically ! ! A37 A(2,15,6) 97.3247 calculate D2E/DX2 analytically ! ! A38 A(2,15,10) 120.6675 calculate D2E/DX2 analytically ! ! A39 A(2,15,16) 118.999 calculate D2E/DX2 analytically ! ! A40 A(6,15,10) 94.1906 calculate D2E/DX2 analytically ! ! A41 A(6,15,16) 99.4739 calculate D2E/DX2 analytically ! ! A42 A(10,15,16) 115.9506 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 105.8395 calculate D2E/DX2 analytically ! ! A44 A(17,18,19) 109.8895 calculate D2E/DX2 analytically ! ! A45 A(17,18,20) 109.5614 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 107.2943 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 110.5828 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 109.8899 calculate D2E/DX2 analytically ! ! A49 A(20,18,21) 109.5611 calculate D2E/DX2 analytically ! ! A50 A(6,21,18) 105.8413 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0095 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,15) -165.7659 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,4) 165.7513 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,15) -0.005 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,5) -66.0187 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,7) 33.2876 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -171.158 calculate D2E/DX2 analytically ! ! D8 D(3,1,13,5) 99.6882 calculate D2E/DX2 analytically ! ! D9 D(3,1,13,7) -161.0055 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,14) -5.4511 calculate D2E/DX2 analytically ! ! D11 D(1,2,15,6) 66.0274 calculate D2E/DX2 analytically ! ! D12 D(1,2,15,10) -33.2886 calculate D2E/DX2 analytically ! ! D13 D(1,2,15,16) 171.1562 calculate D2E/DX2 analytically ! ! D14 D(4,2,15,6) -99.6749 calculate D2E/DX2 analytically ! ! D15 D(4,2,15,10) 161.0092 calculate D2E/DX2 analytically ! ! D16 D(4,2,15,16) 5.4539 calculate D2E/DX2 analytically ! ! D17 D(13,5,6,15) -0.0274 calculate D2E/DX2 analytically ! ! D18 D(13,5,6,21) -109.9133 calculate D2E/DX2 analytically ! ! D19 D(13,5,6,23) 101.5682 calculate D2E/DX2 analytically ! ! D20 D(17,5,6,15) 109.8719 calculate D2E/DX2 analytically ! ! D21 D(17,5,6,21) -0.0139 calculate D2E/DX2 analytically ! ! D22 D(17,5,6,23) -148.5324 calculate D2E/DX2 analytically ! ! D23 D(22,5,6,15) -101.5792 calculate D2E/DX2 analytically ! ! D24 D(22,5,6,21) 148.535 calculate D2E/DX2 analytically ! ! D25 D(22,5,6,23) 0.0165 calculate D2E/DX2 analytically ! ! D26 D(6,5,13,1) 57.1199 calculate D2E/DX2 analytically ! ! D27 D(6,5,13,7) -64.5505 calculate D2E/DX2 analytically ! ! D28 D(6,5,13,14) 178.2517 calculate D2E/DX2 analytically ! ! D29 D(17,5,13,1) -57.3598 calculate D2E/DX2 analytically ! ! D30 D(17,5,13,7) -179.0302 calculate D2E/DX2 analytically ! ! D31 D(17,5,13,14) 63.772 calculate D2E/DX2 analytically ! ! D32 D(22,5,13,1) -174.1475 calculate D2E/DX2 analytically ! ! D33 D(22,5,13,7) 64.1821 calculate D2E/DX2 analytically ! ! D34 D(22,5,13,14) -53.0157 calculate D2E/DX2 analytically ! ! D35 D(6,5,17,18) 10.716 calculate D2E/DX2 analytically ! ! D36 D(13,5,17,18) 123.7938 calculate D2E/DX2 analytically ! ! D37 D(22,5,17,18) -141.6447 calculate D2E/DX2 analytically ! ! D38 D(5,6,15,2) -57.0706 calculate D2E/DX2 analytically ! ! D39 D(5,6,15,10) 64.6008 calculate D2E/DX2 analytically ! ! D40 D(5,6,15,16) -178.2014 calculate D2E/DX2 analytically ! ! D41 D(21,6,15,2) 57.4042 calculate D2E/DX2 analytically ! ! D42 D(21,6,15,10) 179.0757 calculate D2E/DX2 analytically ! ! D43 D(21,6,15,16) -63.7265 calculate D2E/DX2 analytically ! ! D44 D(23,6,15,2) 174.1961 calculate D2E/DX2 analytically ! ! D45 D(23,6,15,10) -64.1324 calculate D2E/DX2 analytically ! ! D46 D(23,6,15,16) 53.0654 calculate D2E/DX2 analytically ! ! D47 D(5,6,21,18) -10.6942 calculate D2E/DX2 analytically ! ! D48 D(15,6,21,18) -123.7656 calculate D2E/DX2 analytically ! ! D49 D(23,6,21,18) 141.6364 calculate D2E/DX2 analytically ! ! D50 D(8,7,10,11) 115.6464 calculate D2E/DX2 analytically ! ! D51 D(8,7,10,12) -0.008 calculate D2E/DX2 analytically ! ! D52 D(8,7,10,15) -120.1777 calculate D2E/DX2 analytically ! ! D53 D(9,7,10,11) -0.0081 calculate D2E/DX2 analytically ! ! D54 D(9,7,10,12) -115.6625 calculate D2E/DX2 analytically ! ! D55 D(9,7,10,15) 124.1678 calculate D2E/DX2 analytically ! ! D56 D(13,7,10,11) -124.1905 calculate D2E/DX2 analytically ! ! D57 D(13,7,10,12) 120.1552 calculate D2E/DX2 analytically ! ! D58 D(13,7,10,15) -0.0145 calculate D2E/DX2 analytically ! ! D59 D(8,7,13,1) 89.2777 calculate D2E/DX2 analytically ! ! D60 D(8,7,13,5) -169.6667 calculate D2E/DX2 analytically ! ! D61 D(8,7,13,14) -66.9865 calculate D2E/DX2 analytically ! ! D62 D(9,7,13,1) -156.15 calculate D2E/DX2 analytically ! ! D63 D(9,7,13,5) -55.0944 calculate D2E/DX2 analytically ! ! D64 D(9,7,13,14) 47.5858 calculate D2E/DX2 analytically ! ! D65 D(10,7,13,1) -31.5307 calculate D2E/DX2 analytically ! ! D66 D(10,7,13,5) 69.5249 calculate D2E/DX2 analytically ! ! D67 D(10,7,13,14) 172.2051 calculate D2E/DX2 analytically ! ! D68 D(7,10,15,2) 31.5521 calculate D2E/DX2 analytically ! ! D69 D(7,10,15,6) -69.5215 calculate D2E/DX2 analytically ! ! D70 D(7,10,15,16) -172.1838 calculate D2E/DX2 analytically ! ! D71 D(11,10,15,2) 156.165 calculate D2E/DX2 analytically ! ! D72 D(11,10,15,6) 55.0914 calculate D2E/DX2 analytically ! ! D73 D(11,10,15,16) -47.5709 calculate D2E/DX2 analytically ! ! D74 D(12,10,15,2) -89.2615 calculate D2E/DX2 analytically ! ! D75 D(12,10,15,6) 169.6649 calculate D2E/DX2 analytically ! ! D76 D(12,10,15,16) 67.0026 calculate D2E/DX2 analytically ! ! D77 D(5,17,18,19) 102.1992 calculate D2E/DX2 analytically ! ! D78 D(5,17,18,20) -136.1116 calculate D2E/DX2 analytically ! ! D79 D(5,17,18,21) -17.2447 calculate D2E/DX2 analytically ! ! D80 D(17,18,21,6) 17.2366 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,6) -102.207 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,6) 136.1037 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 -0.886342 0.705781 1.482403 2 6 0 -0.885961 -0.705655 1.482356 3 1 0 -0.470316 1.245508 2.329372 4 1 0 -0.469496 -1.245190 2.329231 5 6 0 0.758150 0.691925 -0.822455 6 6 0 0.758095 -0.691442 -0.822884 7 6 0 -2.084877 0.778642 -0.731424 8 1 0 -3.097765 1.139536 -0.505580 9 1 0 -1.852769 1.171573 -1.730444 10 6 0 -2.084664 -0.779021 -0.731324 11 1 0 -1.852586 -1.171971 -1.730340 12 1 0 -3.097408 -1.140208 -0.505296 13 6 0 -1.137613 1.366424 0.293923 14 1 0 -0.997595 2.445415 0.249870 15 6 0 -1.136977 -1.366363 0.293860 16 1 0 -0.996343 -2.445266 0.249741 17 8 0 1.773019 1.144004 0.017622 18 6 0 2.553456 -0.000167 0.333380 19 1 0 3.480680 0.000131 -0.266802 20 1 0 2.787015 -0.000612 1.401727 21 8 0 1.773121 -1.144133 0.016657 22 1 0 0.478854 1.346823 -1.636404 23 1 0 0.478932 -1.345635 -1.637465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 H 1.087078 2.167310 0.000000 4 H 2.167295 1.087078 2.490699 0.000000 5 C 2.831416 3.157290 3.427768 3.897775 0.000000 6 C 3.157650 2.831475 3.898395 3.427746 1.383368 7 C 2.518496 2.922560 3.491882 4.009109 2.845805 8 H 3.005097 3.499814 3.866739 4.542122 3.894720 9 H 3.387230 3.844578 4.289376 4.922920 2.805602 10 C 2.922533 2.518461 4.009077 3.491858 3.202121 11 H 3.844645 3.387215 4.923021 4.289337 3.333813 12 H 3.499633 3.005012 4.541871 3.866715 4.280494 13 C 1.382777 2.401918 2.145451 3.377779 2.301122 14 H 2.134910 3.385369 2.458074 4.268864 2.703192 15 C 2.401923 1.382775 3.377812 2.145448 3.012343 16 H 3.385359 2.134894 4.268885 2.458053 3.750976 17 O 3.067544 3.554835 3.222893 4.010070 1.392862 18 C 3.694703 3.694245 3.831303 3.830371 2.244565 19 H 4.756947 4.756599 4.888911 4.888159 2.863477 20 H 3.741531 3.740901 3.608815 3.607507 3.089156 21 O 3.555747 3.067776 4.011489 3.222971 2.259510 22 H 3.464341 3.975179 4.079040 4.831580 1.081393 23 H 3.975659 3.464937 4.832276 4.079740 2.212206 6 7 8 9 10 6 C 0.000000 7 C 3.201875 0.000000 8 H 4.280283 1.098723 0.000000 9 H 3.333332 1.098322 1.746807 0.000000 10 C 2.845581 1.557663 2.181329 2.203822 0.000000 11 H 2.805360 2.203788 2.897166 2.343543 1.098318 12 H 3.894504 2.181362 2.279744 2.897317 1.098725 13 C 3.012603 1.514639 2.129056 2.155800 2.559486 14 H 3.751416 2.218841 2.585873 2.505123 3.541391 15 C 2.300855 2.559447 3.280750 3.324347 1.514623 16 H 2.702679 3.541352 4.223422 4.211427 2.218851 17 O 2.259510 3.946887 4.898806 4.025274 4.375004 18 C 2.244578 4.822291 5.825726 5.004714 4.822071 19 H 2.863559 5.638916 6.680659 5.653335 5.638786 20 H 3.089118 5.375211 6.290341 5.719449 5.374856 21 O 1.392851 4.375024 5.404943 4.643483 3.946554 22 H 2.212310 2.777506 3.756852 2.340090 3.451088 23 H 1.081408 3.450592 4.500000 3.432464 2.777439 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 C 3.324496 3.280663 0.000000 14 H 4.211618 4.223291 1.088930 0.000000 15 C 2.155753 2.129105 2.732787 3.814579 0.000000 16 H 2.505026 2.586065 3.814563 4.890681 1.088925 17 O 4.643719 5.404825 2.932165 3.069839 3.853093 18 C 5.004526 5.825405 3.936130 4.312518 3.935397 19 H 5.653273 6.680457 4.848690 5.128480 4.848134 20 H 5.719075 6.289821 4.301014 4.651139 4.300041 21 O 4.024740 4.898419 3.853848 4.540497 2.931705 22 H 3.433476 4.500487 2.517839 2.635306 3.701109 23 H 2.339822 3.756890 3.701181 4.484889 2.518255 16 17 18 19 20 16 H 0.000000 17 O 4.539395 0.000000 18 C 4.311216 1.420533 0.000000 19 H 5.127428 2.074958 1.104519 0.000000 20 H 4.649431 2.062542 1.093578 1.806975 0.000000 21 O 3.068747 2.288137 1.420526 2.074957 2.062532 22 H 4.484829 2.109929 3.162026 3.563755 4.046409 23 H 2.635749 3.257649 3.161988 3.563747 4.046359 21 22 23 21 O 0.000000 22 H 3.257699 0.000000 23 H 2.109893 2.692458 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813779 -0.706626 1.466355 2 6 0 0.813299 0.704810 1.467162 3 1 0 0.370763 -1.246896 2.299173 4 1 0 0.369772 1.243802 2.300534 5 6 0 -0.755726 -0.691435 -0.890197 6 6 0 -0.755756 0.691933 -0.889774 7 6 0 2.082907 -0.778062 -0.707819 8 1 0 3.088033 -1.139043 -0.449734 9 1 0 1.883081 -1.170389 -1.714029 10 6 0 2.082580 0.779601 -0.706770 11 1 0 1.882729 1.173154 -1.712492 12 1 0 3.087505 1.140700 -0.448061 13 6 0 1.103195 -1.366524 0.286167 14 1 0 0.964743 -2.445495 0.236971 15 6 0 1.102367 1.366262 0.287761 16 1 0 0.963148 2.445186 0.239804 17 8 0 -1.797059 -1.144083 -0.083476 18 6 0 -2.587331 -0.000147 0.207718 19 1 0 -3.494770 -0.000122 -0.421978 20 1 0 -2.855132 -0.000372 1.267999 21 8 0 -1.797293 1.144054 -0.083039 22 1 0 -0.450348 -1.345817 -1.695143 23 1 0 -0.450583 1.346642 -1.694553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533955 0.9990983 0.9274708 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537820378702 -1.335329311586 2.771009822937 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537820378702 -1.335329311586 2.771009822937 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537820378702 -1.335329311586 2.771009822937 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537820378702 -1.335329311586 2.771009822937 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.536912634017 1.331897066441 2.772534630756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.536912634017 1.331897066441 2.772534630756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.536912634017 1.331897066441 2.772534630756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.536912634017 1.331897066441 2.772534630756 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.700641251818 -2.356291376779 4.344806675334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.700641251818 -2.356291376779 4.344806675334 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.698767338662 2.350445768309 4.347379737701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.698767338662 2.350445768309 4.347379737701 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.428115930186 -1.306622072376 -1.682228013222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.428115930186 -1.306622072376 -1.682228013222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.428115930186 -1.306622072376 -1.682228013222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.428115930186 -1.306622072376 -1.682228013222 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.428172689110 1.307563888209 -1.681429617987 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -1.428172689110 1.307563888209 -1.681429617987 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -1.428172689110 1.307563888209 -1.681429617987 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.428172689110 1.307563888209 -1.681429617987 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.936124459551 -1.470323504013 -1.337584163735 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.936124459551 -1.470323504013 -1.337584163735 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.936124459551 -1.470323504013 -1.337584163735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.936124459551 -1.470323504013 -1.337584163735 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.835536019553 -2.152478909299 -0.849874044460 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 5.835536019553 -2.152478909299 -0.849874044460 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.558507111048 -2.211713896447 -3.239046190098 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.558507111048 -2.211713896447 -3.239046190098 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.935506684235 1.473232603384 -1.335600806663 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.935506684235 1.473232603384 -1.335600806663 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.935506684235 1.473232603384 -1.335600806663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.935506684235 1.473232603384 -1.335600806663 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.557841817884 2.216939622598 -3.236141379722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.557841817884 2.216939622598 -3.236141379722 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.834539335264 2.155611028862 -0.846713422237 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.834539335264 2.155611028862 -0.846713422237 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 2.084735579641 -2.582355599514 0.540776392699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 2.084735579641 -2.582355599514 0.540776392699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 2.084735579641 -2.582355599514 0.540776392699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 2.084735579641 -2.582355599514 0.540776392699 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 1.823099263567 -4.621315459438 0.447809581228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 1.823099263567 -4.621315459438 0.447809581228 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 2.083170972650 2.581861943984 0.543790341372 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 2.083170972650 2.581861943984 0.543790341372 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 2.083170972650 2.581861943984 0.543790341372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 2.083170972650 2.581861943984 0.543790341372 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 1.820086683045 4.620731118400 0.453164671656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 1.820086683045 4.620731118400 0.453164671656 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.395950239835 -2.162003784843 -0.157746536042 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.395950239835 -2.162003784843 -0.157746536042 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.395950239835 -2.162003784843 -0.157746536042 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.395950239835 -2.162003784843 -0.157746536042 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -4.889347053850 -0.000277513141 0.392530968285 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -4.889347053850 -0.000277513141 0.392530968285 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -4.889347053850 -0.000277513141 0.392530968285 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -4.889347053850 -0.000277513141 0.392530968285 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -6.604158018682 -0.000230963295 -0.797422334672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -6.604158018682 -0.000230963295 -0.797422334672 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.395418446473 -0.000702894240 2.396171605148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.395418446473 -0.000702894240 2.396171605148 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.396392209207 2.161949014705 -0.156920230562 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -3.396392209207 2.161949014705 -0.156920230562 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -3.396392209207 2.161949014705 -0.156920230562 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.396392209207 2.161949014705 -0.156920230562 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.851034138943 -2.543224880026 -3.203356970177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.851034138943 -2.543224880026 -3.203356970177 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.851478838309 2.544783994119 -3.202241123528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.851478838309 2.544783994119 -3.202241123528 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1505219238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 endo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586524 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.87D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52882 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34584 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48267 0.48731 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58293 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69178 0.72548 0.73816 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84911 0.85909 0.86661 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12048 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14808 1.19963 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31436 1.32932 1.39994 1.41507 1.44142 Alpha virt. eigenvalues -- 1.46299 1.48674 1.53314 1.56380 1.58417 Alpha virt. eigenvalues -- 1.62902 1.64400 1.67991 1.73240 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85799 1.87093 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01312 2.01546 2.02325 2.05923 2.07782 Alpha virt. eigenvalues -- 2.09886 2.11358 2.18129 2.18380 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27814 2.27962 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55047 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76763 2.80347 2.88868 2.89671 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01195 4.12430 4.12774 Alpha virt. eigenvalues -- 4.22314 4.28834 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00007 0.00000 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00083 0.00050 0.00056 0.00021 -0.00042 7 3PX 0.00009 -0.00004 -0.00004 -0.00015 0.00041 8 3PY -0.00025 0.00015 -0.00012 0.00018 -0.00110 9 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00032 18 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 19 2PY 0.00000 0.00001 0.00001 0.00005 -0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 21 3S 0.00072 -0.00065 0.00056 0.00021 0.00042 22 3PX -0.00006 0.00008 -0.00004 -0.00015 -0.00041 23 3PY -0.00021 0.00020 0.00012 -0.00018 -0.00110 24 3PZ -0.00020 0.00026 -0.00013 -0.00011 0.00054 25 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 26 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 30 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 31 3 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 32 2S -0.00006 0.00002 -0.00005 -0.00014 0.00013 33 4 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 34 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 35 5 C 1S 0.00001 -0.00001 -0.00012 0.70388 -0.70052 36 2S 0.00027 0.00011 -0.00037 0.03469 -0.03553 37 2PX -0.00026 0.00001 -0.00006 -0.00042 0.00032 38 2PY -0.00015 -0.00005 -0.00013 -0.00028 -0.00007 39 2PZ 0.00022 0.00001 0.00003 0.00052 -0.00061 40 3S -0.00209 -0.00008 0.00100 -0.00732 0.01889 41 3PX 0.00108 -0.00034 -0.00084 -0.00005 0.00001 42 3PY 0.00067 0.00011 0.00051 0.00054 0.00447 43 3PZ -0.00100 0.00029 0.00071 -0.00060 0.00249 44 4XX 0.00010 -0.00001 0.00012 -0.00640 0.00609 45 4YY 0.00011 -0.00010 -0.00003 -0.00644 0.00588 46 4ZZ 0.00005 -0.00004 -0.00006 -0.00636 0.00606 47 4XY 0.00007 0.00003 -0.00004 0.00009 0.00004 48 4XZ -0.00007 0.00000 -0.00017 -0.00020 0.00020 49 4YZ -0.00006 -0.00004 -0.00001 0.00008 -0.00001 50 6 C 1S -0.00001 0.00000 -0.00012 0.70018 0.70422 51 2S 0.00002 0.00029 -0.00037 0.03451 0.03571 52 2PX 0.00009 -0.00024 -0.00006 -0.00042 -0.00032 53 2PY 0.00000 0.00015 0.00013 0.00028 -0.00007 54 2PZ -0.00006 0.00022 0.00003 0.00052 0.00061 55 3S 0.00052 -0.00203 0.00100 -0.00722 -0.01893 56 3PX -0.00063 0.00094 -0.00084 -0.00005 -0.00002 57 3PY 0.00008 -0.00067 -0.00051 -0.00056 0.00447 58 3PZ 0.00056 -0.00088 0.00071 -0.00059 -0.00249 59 4XX -0.00004 0.00009 0.00012 -0.00636 -0.00613 60 4YY -0.00012 0.00008 -0.00003 -0.00641 -0.00591 61 4ZZ -0.00005 0.00004 -0.00006 -0.00633 -0.00609 62 4XY -0.00001 -0.00007 0.00004 -0.00009 0.00004 63 4XZ 0.00002 -0.00007 -0.00017 -0.00020 -0.00020 64 4YZ 0.00002 0.00007 0.00001 -0.00008 -0.00001 65 7 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 66 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 67 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 68 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 70 3S -0.00095 0.00011 0.00003 0.00021 0.00052 71 3PX 0.00046 -0.00010 -0.00022 -0.00031 0.00031 72 3PY -0.00008 0.00015 0.00017 -0.00004 0.00019 73 3PZ -0.00017 -0.00002 0.00006 -0.00029 0.00052 74 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 75 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 76 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 77 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 78 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 79 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 80 8 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 81 2S -0.00009 0.00004 0.00011 0.00032 -0.00036 82 9 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 83 2S -0.00003 0.00001 0.00007 -0.00036 0.00027 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 85 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 86 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 87 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 88 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 89 3S 0.00038 -0.00089 0.00003 0.00021 -0.00051 90 3PX -0.00022 0.00041 -0.00022 -0.00031 -0.00031 91 3PY -0.00017 0.00004 -0.00017 0.00004 0.00019 92 3PZ 0.00003 -0.00017 0.00006 -0.00028 -0.00052 93 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 94 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 95 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 96 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 97 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 98 4YZ 0.00000 0.00000 -0.00002 0.00002 0.00005 99 11 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 100 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 102 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 103 13 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 104 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 105 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 106 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 107 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 108 3S 0.00104 -0.00008 -0.00054 0.00144 -0.00417 109 3PX 0.00012 0.00009 0.00018 -0.00078 0.00116 110 3PY 0.00042 -0.00006 -0.00037 0.00028 -0.00133 111 3PZ -0.00029 -0.00014 -0.00029 -0.00005 -0.00027 112 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 113 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 114 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 115 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 116 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 117 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 119 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 120 15 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 121 2S 0.00003 -0.00013 0.00008 -0.00040 -0.00093 122 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 123 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 124 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 125 3S -0.00037 0.00097 -0.00055 0.00142 0.00418 126 3PX 0.00005 0.00014 0.00018 -0.00077 -0.00117 127 3PY 0.00017 -0.00039 0.00038 -0.00027 -0.00133 128 3PZ -0.00005 -0.00032 -0.00029 -0.00005 0.00026 129 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 130 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 131 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 132 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 133 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 134 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 136 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 137 17 O 1S 0.98252 0.14182 -0.00006 -0.00003 0.00013 138 2S 0.02547 0.00375 0.00005 0.00011 0.00031 139 2PX 0.00013 0.00001 0.00010 -0.00010 0.00007 140 2PY 0.00087 0.00010 0.00000 0.00004 0.00003 141 2PZ -0.00031 -0.00004 -0.00005 0.00003 -0.00003 142 3S 0.01306 0.00162 0.00094 -0.00007 -0.00324 143 3PX 0.00031 -0.00002 -0.00058 0.00043 -0.00052 144 3PY 0.00037 0.00014 -0.00045 -0.00072 -0.00023 145 3PZ -0.00021 0.00006 0.00039 0.00015 0.00001 146 4XX -0.00814 -0.00117 -0.00014 -0.00015 0.00034 147 4YY -0.00820 -0.00122 -0.00049 -0.00001 0.00036 148 4ZZ -0.00812 -0.00112 0.00005 -0.00005 0.00033 149 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 150 4XZ 0.00003 0.00002 0.00017 0.00031 -0.00037 151 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 152 18 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 153 2S 0.00022 0.00029 0.04865 -0.00053 0.00000 154 2PX 0.00016 0.00022 0.00093 0.00014 0.00000 155 2PY -0.00035 0.00026 0.00000 0.00000 -0.00006 156 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 157 3S -0.00166 -0.00222 -0.01346 0.00269 0.00001 158 3PX -0.00049 -0.00065 -0.00021 0.00125 0.00000 159 3PY 0.00095 -0.00071 0.00000 0.00000 -0.00003 160 3PZ 0.00007 0.00009 0.00041 -0.00115 0.00000 161 4XX 0.00009 0.00012 -0.00874 0.00017 0.00000 162 4YY 0.00023 0.00030 -0.00875 0.00004 0.00000 163 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 164 4XY -0.00015 0.00011 0.00000 0.00000 0.00004 165 4XZ -0.00003 -0.00004 -0.00006 -0.00017 0.00000 166 4YZ 0.00005 -0.00004 0.00000 0.00000 -0.00006 167 19 H 1S 0.00008 0.00010 -0.00010 -0.00021 0.00000 168 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 169 20 H 1S 0.00010 0.00013 -0.00017 -0.00001 0.00000 170 2S 0.00008 0.00011 0.00248 0.00023 0.00000 171 21 O 1S -0.14180 0.98253 -0.00006 -0.00003 -0.00013 172 2S -0.00360 0.02550 0.00005 0.00011 -0.00031 173 2PX -0.00003 0.00012 0.00010 -0.00010 -0.00007 174 2PY 0.00015 -0.00086 0.00000 -0.00004 0.00003 175 2PZ 0.00005 -0.00031 -0.00005 0.00003 0.00003 176 3S -0.00214 0.01298 0.00094 -0.00009 0.00324 177 3PX -0.00011 0.00029 -0.00058 0.00043 0.00052 178 3PY -0.00003 -0.00039 0.00045 0.00072 -0.00023 179 3PZ 0.00011 -0.00019 0.00039 0.00015 -0.00001 180 4XX 0.00118 -0.00813 -0.00014 -0.00015 -0.00034 181 4YY 0.00115 -0.00821 -0.00049 -0.00001 -0.00036 182 4ZZ 0.00122 -0.00811 0.00005 -0.00005 -0.00033 183 4XY 0.00001 -0.00003 -0.00025 0.00004 0.00016 184 4XZ 0.00001 0.00003 0.00017 0.00030 0.00037 185 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 186 22 H 1S 0.00008 0.00008 0.00006 -0.00027 0.00008 187 2S -0.00001 0.00010 0.00031 0.00163 -0.00088 188 23 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 189 2S 0.00010 0.00002 0.00031 0.00162 0.00089 6 7 8 9 10 O O O O O Eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00174 -0.00233 0.01506 0.01099 0.70920 2 2S -0.00017 0.00012 0.00044 0.00027 0.03528 3 2PX -0.00008 0.00004 -0.00013 -0.00006 -0.00014 4 2PY -0.00005 -0.00007 0.00013 0.00007 -0.00011 5 2PZ 0.00013 -0.00012 -0.00001 0.00014 -0.00024 6 3S 0.00111 -0.00154 0.00976 0.00145 -0.00801 7 3PX 0.00018 -0.00023 0.00204 0.00008 0.00011 8 3PY -0.00018 0.00036 0.00017 -0.00053 0.00064 9 3PZ -0.00068 0.00120 -0.00523 -0.00050 0.00111 10 4XX -0.00012 0.00009 -0.00017 -0.00018 -0.00677 11 4YY -0.00006 0.00011 -0.00027 -0.00015 -0.00681 12 4ZZ -0.00008 0.00007 -0.00022 -0.00020 -0.00665 13 4XY 0.00003 -0.00005 0.00005 0.00001 0.00002 14 4XZ -0.00004 0.00002 0.00003 0.00002 -0.00011 15 4YZ 0.00004 0.00002 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0.002091 0.002096 0.000109 0.000109 -0.062501 -0.062514 19 H 0.000173 0.000173 0.000002 0.000002 0.005050 0.005055 20 H -0.000027 -0.000027 0.000088 0.000088 0.005086 0.005082 21 O 0.002490 0.001623 -0.000013 0.000455 -0.040892 0.232652 22 H -0.000244 0.001156 -0.000105 0.000012 0.363428 -0.045551 23 H 0.001155 -0.000239 0.000012 -0.000105 -0.045547 0.363409 7 8 9 10 11 12 1 C -0.024798 -0.005806 0.003489 -0.030114 0.000899 0.001828 2 C -0.030120 0.001827 0.000899 -0.024796 0.003490 -0.005807 3 H 0.005621 -0.000064 -0.000185 -0.000116 0.000016 -0.000002 4 H -0.000116 -0.000002 0.000016 0.005622 -0.000185 -0.000064 5 C -0.016320 0.002106 -0.005287 -0.008681 0.000464 0.000388 6 C -0.008677 0.000388 0.000464 -0.016346 -0.005291 0.002107 7 C 5.075085 0.368644 0.356906 0.329150 -0.028747 -0.035153 8 H 0.368644 0.601471 -0.043451 -0.035155 0.004711 -0.010679 9 H 0.356906 -0.043451 0.625251 -0.028742 -0.011487 0.004712 10 C 0.329150 -0.035155 -0.028742 5.075095 0.356915 0.368635 11 H -0.028747 0.004711 -0.011487 0.356915 0.625246 -0.043449 12 H -0.035153 -0.010679 0.004712 0.368635 -0.043449 0.601479 13 C 0.371243 -0.034291 -0.037710 -0.035093 0.001630 0.002204 14 H -0.053192 -0.000543 -0.001210 0.005215 -0.000165 -0.000109 15 C -0.035090 0.002206 0.001628 0.371228 -0.037709 -0.034287 16 H 0.005215 -0.000109 -0.000165 -0.053188 -0.001212 -0.000542 17 O 0.000367 -0.000024 0.000142 0.000172 -0.000004 -0.000001 18 C 0.000003 0.000000 -0.000011 0.000003 -0.000011 0.000000 19 H 0.000003 0.000000 0.000001 0.000003 0.000001 0.000000 20 H -0.000003 0.000000 -0.000001 -0.000003 -0.000001 0.000000 21 O 0.000171 -0.000001 -0.000004 0.000368 0.000142 -0.000024 22 H -0.002069 -0.000275 0.007912 0.000178 -0.000510 0.000014 23 H 0.000176 0.000014 -0.000511 -0.002064 0.007913 -0.000275 13 14 15 16 17 18 1 C 0.567556 -0.038390 -0.040449 0.007059 0.001627 0.002091 2 C -0.040456 0.007058 0.567545 -0.038391 0.002499 0.002096 3 H -0.049078 -0.007911 0.005863 -0.000146 0.000454 0.000109 4 H 0.005863 -0.000146 -0.049077 -0.007911 -0.000013 0.000109 5 C 0.108684 -0.008922 -0.005104 0.000945 0.232655 -0.062501 6 C -0.005098 0.000944 0.108698 -0.008929 -0.040890 -0.062514 7 C 0.371243 -0.053192 -0.035090 0.005215 0.000367 0.000003 8 H -0.034291 -0.000543 0.002206 -0.000109 -0.000024 0.000000 9 H -0.037710 -0.001210 0.001628 -0.000165 0.000142 -0.000011 10 C -0.035093 0.005215 0.371228 -0.053188 0.000172 0.000003 11 H 0.001630 -0.000165 -0.037709 -0.001212 -0.000004 -0.000011 12 H 0.002204 -0.000109 -0.034287 -0.000542 -0.000001 0.000000 13 C 4.996788 0.361724 -0.023077 0.000197 -0.020439 0.001061 14 H 0.361724 0.610167 0.000197 -0.000003 0.000693 -0.000074 15 C -0.023077 0.000197 4.996747 0.361731 -0.000065 0.001062 16 H 0.000197 -0.000003 0.361731 0.610146 -0.000014 -0.000074 17 O -0.020439 0.000693 -0.000065 -0.000014 8.198837 0.265662 18 C 0.001061 -0.000074 0.001062 -0.000074 0.265662 4.653378 19 H -0.000104 0.000000 -0.000104 0.000000 -0.050458 0.344935 20 H 0.000223 0.000003 0.000224 0.000003 -0.034091 0.370044 21 O -0.000062 -0.000014 -0.020459 0.000696 -0.046004 0.265667 22 H -0.025394 0.000008 0.001567 -0.000045 -0.034861 0.005512 23 H 0.001566 -0.000045 -0.025383 0.000006 0.002096 0.005512 19 20 21 22 23 1 C 0.000173 -0.000027 0.002490 -0.000244 0.001155 2 C 0.000173 -0.000027 0.001623 0.001156 -0.000239 3 H 0.000002 0.000088 -0.000013 -0.000105 0.000012 4 H 0.000002 0.000088 0.000455 0.000012 -0.000105 5 C 0.005050 0.005086 -0.040892 0.363428 -0.045547 6 C 0.005055 0.005082 0.232652 -0.045551 0.363409 7 C 0.000003 -0.000003 0.000171 -0.002069 0.000176 8 H 0.000000 0.000000 -0.000001 -0.000275 0.000014 9 H 0.000001 -0.000001 -0.000004 0.007912 -0.000511 10 C 0.000003 -0.000003 0.000368 0.000178 -0.002064 11 H 0.000001 -0.000001 0.000142 -0.000510 0.007913 12 H 0.000000 0.000000 -0.000024 0.000014 -0.000275 13 C -0.000104 0.000223 -0.000062 -0.025394 0.001566 14 H 0.000000 0.000003 -0.000014 0.000008 -0.000045 15 C -0.000104 0.000224 -0.020459 0.001567 -0.025383 16 H 0.000000 0.000003 0.000696 -0.000045 0.000006 17 O -0.050458 -0.034091 -0.046004 -0.034861 0.002096 18 C 0.344935 0.370044 0.265667 0.005512 0.005512 19 H 0.685922 -0.067660 -0.050462 0.000720 0.000720 20 H -0.067660 0.603126 -0.034093 -0.000316 -0.000316 21 O -0.050462 -0.034093 8.198895 0.002095 -0.034869 22 H 0.000720 -0.000316 0.002095 0.566922 -0.000243 23 H 0.000720 -0.000316 -0.034869 -0.000243 0.566954 Mulliken charges: 1 1 C -0.101581 2 C -0.101622 3 H 0.123296 4 H 0.123290 5 C 0.078442 6 C 0.078409 7 C -0.278301 8 H 0.149031 9 H 0.127343 10 C -0.278285 11 H 0.127345 12 H 0.149023 13 C -0.147937 14 H 0.124713 15 C -0.147892 16 H 0.124732 17 O -0.478340 18 C 0.207938 19 H 0.126030 20 H 0.152569 21 O -0.478357 22 H 0.160089 23 H 0.160064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021716 2 C 0.021668 5 C 0.238531 6 C 0.238474 7 C -0.001927 10 C -0.001917 13 C -0.023224 15 C -0.023160 17 O -0.478340 18 C 0.486537 21 O -0.478357 APT charges: 1 1 C -0.067972 2 C -0.068142 3 H 0.007980 4 H 0.007978 5 C 0.311548 6 C 0.311571 7 C 0.094273 8 H -0.051913 9 H -0.045916 10 C 0.094303 11 H -0.045914 12 H -0.051927 13 C 0.096354 14 H -0.023372 15 C 0.096390 16 H -0.023328 17 O -0.647153 18 C 0.812928 19 H -0.128384 20 H -0.052774 21 O -0.647118 22 H 0.010296 23 H 0.010292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059991 2 C -0.060164 5 C 0.321844 6 C 0.321863 7 C -0.003557 10 C -0.003538 13 C 0.072983 15 C 0.073062 17 O -0.647153 18 C 0.631769 21 O -0.647118 Electronic spatial extent (au): = 1485.1238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= 0.0001 Z= -1.0836 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5589 YY= -66.3032 ZZ= -62.1439 XY= 0.0009 XZ= -2.8254 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4431 YY= -2.3012 ZZ= 1.8581 XY= 0.0009 XZ= -2.8254 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7649 YYY= 0.0000 ZZZ= -0.9063 XYY= 4.0795 XXY= -0.0027 XXZ= 0.4513 XZZ= -11.0201 YZZ= -0.0035 YYZ= -2.8062 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8459 YYYY= -453.5213 ZZZZ= -374.8268 XXXY= 0.0180 XXXZ= -18.8505 YYYX= -0.0065 YYYZ= -0.0006 ZZZX= -10.3948 ZZZY= -0.0033 XXYY= -281.2115 XXZZ= -255.2193 YYZZ= -134.5011 XXYZ= 0.0014 YYXZ= -1.1876 ZZXY= -0.0020 N-N= 6.491505219238D+02 E-N=-2.463408765853D+03 KE= 4.958693484135D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168158 29.026279 2 O -19.168142 29.026339 3 O -10.286022 15.888300 4 O -10.237379 15.880864 5 O -10.236771 15.892190 6 O -10.185785 15.881680 7 O -10.185614 15.887771 8 O -10.184997 15.891121 9 O -10.184981 15.885291 10 O -10.169176 15.876565 11 O -10.168687 15.886138 12 O -1.102110 2.290479 13 O -1.006409 2.783781 14 O -0.830584 1.393770 15 O -0.761109 1.732937 16 O -0.735992 1.473513 17 O -0.729959 1.511900 18 O -0.641465 1.871450 19 O -0.607858 1.697554 20 O -0.606735 1.504330 21 O -0.585295 1.405900 22 O -0.528815 1.344143 23 O -0.500664 1.235577 24 O -0.494693 0.988566 25 O -0.470844 1.372454 26 O -0.453100 1.129799 27 O -0.451438 1.558010 28 O -0.439874 1.455886 29 O -0.408473 1.373792 30 O -0.397517 1.222867 31 O -0.388486 1.335520 32 O -0.379542 1.737692 33 O -0.362675 1.576519 34 O -0.351207 2.031573 35 O -0.345837 1.372157 36 O -0.328523 2.080261 37 O -0.322524 1.474118 38 O -0.317249 1.376117 39 O -0.274650 1.485616 40 O -0.196480 1.364484 41 O -0.190506 1.731373 42 V -0.004619 1.485961 43 V 0.015444 1.609489 44 V 0.081000 0.915236 45 V 0.109310 1.687713 46 V 0.112672 1.183813 47 V 0.119642 0.934059 48 V 0.130581 1.027767 49 V 0.133838 1.168722 50 V 0.145653 1.769694 51 V 0.154504 1.476204 52 V 0.169645 1.340453 53 V 0.171659 1.165738 54 V 0.175187 1.480954 55 V 0.180022 1.674227 56 V 0.197237 1.279955 57 V 0.202997 1.210197 58 V 0.212494 2.247300 59 V 0.242897 1.377269 60 V 0.243185 1.426428 61 V 0.247893 1.298366 62 V 0.305771 1.659864 63 V 0.317427 1.461579 64 V 0.328688 1.784328 65 V 0.375848 2.420501 66 V 0.435522 1.974851 67 V 0.470772 1.835979 68 V 0.482675 1.849582 69 V 0.487314 1.723975 70 V 0.505733 1.943392 71 V 0.530406 2.090504 72 V 0.534082 2.107408 73 V 0.546820 2.682741 74 V 0.570176 2.010597 75 V 0.573648 2.105082 76 V 0.582504 1.893116 77 V 0.582925 2.333062 78 V 0.605969 2.037484 79 V 0.626449 1.941521 80 V 0.646690 2.544772 81 V 0.651719 2.585722 82 V 0.680286 2.396512 83 V 0.691784 2.207572 84 V 0.725476 2.419923 85 V 0.738161 2.502973 86 V 0.747144 2.102282 87 V 0.763060 2.595358 88 V 0.804864 2.690006 89 V 0.813052 2.493485 90 V 0.824729 2.636043 91 V 0.835678 2.550299 92 V 0.847804 2.543678 93 V 0.849114 2.717512 94 V 0.859094 2.467648 95 V 0.866606 2.758966 96 V 0.882278 2.477025 97 V 0.888054 2.763391 98 V 0.891084 2.716568 99 V 0.897244 2.421021 100 V 0.904014 2.640520 101 V 0.919504 2.645865 102 V 0.950538 2.581709 103 V 0.962279 2.723167 104 V 0.973365 2.502824 105 V 0.985619 2.701331 106 V 1.011381 2.627214 107 V 1.053432 2.444104 108 V 1.076080 2.863471 109 V 1.120479 2.670110 110 V 1.129661 2.448998 111 V 1.140327 2.491410 112 V 1.148085 2.912387 113 V 1.199628 2.731701 114 V 1.202988 2.410073 115 V 1.251517 2.443059 116 V 1.289976 2.613614 117 V 1.314358 3.089077 118 V 1.329325 2.513770 119 V 1.399939 2.550939 120 V 1.415068 2.593869 121 V 1.441421 2.613791 122 V 1.462994 2.614745 123 V 1.486740 2.665557 124 V 1.533145 2.751294 125 V 1.563799 2.815719 126 V 1.584172 2.784669 127 V 1.629020 2.826498 128 V 1.643996 2.794613 129 V 1.679906 2.875230 130 V 1.732398 2.883786 131 V 1.746866 2.873377 132 V 1.759811 3.108719 133 V 1.792130 3.008158 134 V 1.857993 3.081156 135 V 1.870926 3.167625 136 V 1.893797 3.375296 137 V 1.898645 3.266152 138 V 1.944180 3.272882 139 V 1.961283 3.454092 140 V 1.963136 3.439662 141 V 1.988872 3.731398 142 V 2.013124 3.677755 143 V 2.015462 3.676138 144 V 2.023250 3.500442 145 V 2.059231 3.569118 146 V 2.077816 3.498319 147 V 2.098855 3.469846 148 V 2.113576 3.535428 149 V 2.181294 3.674326 150 V 2.183797 3.631672 151 V 2.237829 3.551371 152 V 2.261893 3.625929 153 V 2.278145 3.580711 154 V 2.279615 3.533976 155 V 2.316274 3.724467 156 V 2.318609 3.591521 157 V 2.372388 3.754107 158 V 2.414585 3.847183 159 V 2.448597 3.809327 160 V 2.459888 3.794968 161 V 2.464084 3.874488 162 V 2.482330 3.840202 163 V 2.510894 4.035322 164 V 2.550466 3.953372 165 V 2.590793 4.382960 166 V 2.633659 4.414755 167 V 2.648741 4.252925 168 V 2.674134 4.230525 169 V 2.691906 4.389555 170 V 2.701501 4.314909 171 V 2.754743 4.306799 172 V 2.767634 4.287724 173 V 2.803465 4.638504 174 V 2.888677 4.501924 175 V 2.896712 4.659998 176 V 2.943390 4.756885 177 V 3.132758 4.934983 178 V 3.137593 4.879034 179 V 4.011945 10.924014 180 V 4.124297 10.774038 181 V 4.127743 10.127383 182 V 4.223137 10.317972 183 V 4.288343 10.231787 184 V 4.360772 10.435645 185 V 4.379926 10.329753 186 V 4.448628 10.394574 187 V 4.509012 10.502749 188 V 4.603268 10.567518 189 V 4.870958 11.529687 Total kinetic energy from orbitals= 4.958693484135D+02 Exact polarizability: 113.352 -0.005 96.187 1.768 -0.001 95.220 Approx polarizability: 162.470 -0.021 176.001 16.888 0.004 166.126 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 --- -520.9586 -6.4669 -4.7738 -4.6282 -0.0005 0.0003 Low frequencies --- 0.0006 65.8699 110.9430 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1855791 6.7610768 5.4682549 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 -- -520.9586 65.8596 110.9423 Red. masses -- 7.0573 3.4204 2.2861 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5116 0.3406 1.2916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 2 6 -0.01 -0.06 0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 3 1 0.20 0.00 0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 4 1 0.20 0.00 0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 5 6 0.28 -0.10 0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 6 6 0.28 0.10 0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 7 6 0.00 0.00 -0.01 0.02 -0.07 0.11 0.02 0.00 0.04 8 1 -0.06 -0.02 0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 9 1 0.11 0.01 -0.03 0.20 -0.21 0.13 0.06 0.00 0.03 10 6 0.00 0.00 -0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 11 1 0.11 -0.01 -0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 12 1 -0.06 0.02 0.15 0.01 0.00 -0.33 0.01 0.00 0.08 13 6 -0.28 0.09 -0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 14 1 -0.13 0.06 -0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 15 6 -0.28 -0.09 -0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 16 1 -0.13 -0.06 -0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 17 8 0.01 0.00 -0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 18 6 0.02 0.00 -0.02 0.00 -0.11 0.00 0.13 0.00 0.24 19 1 0.01 0.00 0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 20 1 0.03 0.00 -0.01 0.00 -0.26 0.00 0.55 0.00 0.35 21 8 0.01 0.00 -0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 22 1 -0.21 0.16 -0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 23 1 -0.21 -0.16 -0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 131.8559 162.6304 167.5499 Red. masses -- 4.4016 2.6031 4.6634 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0285 0.0364 1.0792 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 3 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 4 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 5 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 6 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 7 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 8 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 9 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 10 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 11 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.19 0.00 -0.01 12 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 13 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 14 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 15 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 16 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 17 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 18 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 19 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.25 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 21 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 22 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 23 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 7 8 9 A A A Frequencies -- 232.5685 264.5751 391.1451 Red. masses -- 4.1734 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0753 0.7798 3.5626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 3 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 4 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 5 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.10 0.00 -0.17 6 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 7 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 8 1 0.02 0.21 0.29 0.18 -0.01 0.28 -0.05 0.02 0.30 9 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 10 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 12 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 13 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 14 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 15 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 16 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 17 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 18 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 19 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 20 1 0.00 0.12 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 21 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 22 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 23 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 10 11 12 A A A Frequencies -- 527.5207 549.2933 582.5649 Red. masses -- 3.2839 5.4808 3.8355 Frc consts -- 0.5384 0.9743 0.7669 IR Inten -- 3.0231 0.0082 1.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 2 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 3 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 4 1 -0.52 -0.08 -0.21 -0.04 0.02 0.32 0.28 0.00 0.09 5 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 6 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 7 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 8 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 9 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 10 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 11 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 12 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 13 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 14 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 15 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 16 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 17 8 -0.03 0.01 -0.05 -0.02 -0.01 0.00 -0.04 0.01 -0.09 18 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 19 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 20 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 21 8 0.03 0.01 0.05 0.02 -0.01 0.00 0.04 0.01 0.09 22 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 23 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 13 14 15 A A A Frequencies -- 597.3786 701.0060 744.6287 Red. masses -- 5.4918 1.1696 6.5808 Frc consts -- 1.1547 0.3386 2.1499 IR Inten -- 2.4066 19.8425 1.5303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 3 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 4 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 5 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 6 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 7 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 8 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.02 -0.06 9 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 10 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 11 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 12 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 13 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 14 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 15 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 16 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 17 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 18 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 19 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 20 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 21 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 22 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 23 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 16 17 18 A A A Frequencies -- 781.2172 817.5895 818.3997 Red. masses -- 1.1467 1.6031 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4377 0.9470 26.6237 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 0.04 -0.08 -0.01 0.00 0.03 2 6 0.04 0.00 0.02 0.07 0.04 0.08 0.01 0.00 -0.03 3 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 -0.13 0.05 0.00 4 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 0.13 0.05 0.00 5 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.12 -0.07 -0.03 6 6 0.01 0.02 0.00 -0.02 -0.04 0.01 -0.12 -0.07 0.03 7 6 0.02 -0.02 0.03 -0.06 0.02 0.00 0.04 0.00 -0.01 8 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 0.07 0.02 -0.11 9 1 -0.19 0.10 0.02 0.10 0.02 -0.04 -0.06 0.02 0.00 10 6 0.02 0.02 0.03 0.06 0.02 0.00 -0.04 0.00 0.01 11 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 0.06 0.02 0.00 12 1 0.05 0.10 -0.20 0.10 0.01 -0.15 -0.07 0.02 0.11 13 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 0.01 0.00 0.01 14 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 0.02 0.00 0.02 15 6 0.01 0.04 0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 16 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 -0.02 0.00 -0.02 17 8 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.01 0.03 0.01 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 21 8 0.00 0.01 0.00 -0.03 0.03 0.02 0.01 0.03 -0.01 22 1 -0.38 0.18 -0.34 -0.01 -0.02 -0.04 -0.40 0.20 -0.48 23 1 -0.38 -0.18 -0.33 0.01 -0.02 0.04 0.40 0.20 0.48 19 20 21 A A A Frequencies -- 837.5984 849.3906 866.8568 Red. masses -- 1.9914 1.6197 3.8470 Frc consts -- 0.8232 0.6885 1.7032 IR Inten -- 0.6362 1.7948 11.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 3 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 4 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 5 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 6 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 7 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 8 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 9 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 10 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 11 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 12 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 13 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 14 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 15 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 16 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 19 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 22 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 23 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 22 23 24 A A A Frequencies -- 925.8629 961.4598 961.7299 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6556 0.1782 0.7970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.05 0.05 0.02 0.01 -0.13 -0.04 0.03 2 6 0.02 0.04 -0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 3 1 0.10 0.23 0.24 -0.30 0.09 -0.13 0.54 -0.12 0.32 4 1 -0.10 0.23 -0.24 -0.32 -0.10 -0.14 -0.53 -0.12 -0.32 5 6 -0.02 0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 6 6 0.02 0.01 0.00 -0.01 0.03 -0.03 0.00 -0.01 0.02 7 6 0.10 0.04 -0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 8 1 0.16 0.21 -0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 9 1 0.21 0.25 -0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 10 6 -0.10 0.04 0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 11 1 -0.21 0.25 0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 12 1 -0.16 0.21 0.12 -0.02 0.15 -0.01 -0.08 -0.08 0.11 13 6 -0.08 -0.13 0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 14 1 -0.26 -0.11 0.08 0.40 -0.08 0.35 -0.05 0.11 -0.12 15 6 0.08 -0.13 -0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 16 1 0.26 -0.11 -0.08 0.40 0.08 0.35 0.04 0.11 0.10 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 18 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 19 1 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 20 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 22 1 0.05 -0.03 0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 23 1 -0.05 -0.03 -0.06 0.08 0.16 0.12 -0.04 -0.01 0.01 25 26 27 A A A Frequencies -- 972.1105 1008.1416 1016.8758 Red. masses -- 3.5432 1.7772 5.8224 Frc consts -- 1.9728 1.0642 3.5472 IR Inten -- 62.0106 6.3579 2.3110 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 2 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 3 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 4 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 5 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 6 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 7 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 8 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 9 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 10 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 11 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 12 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 13 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 14 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 15 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 16 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 17 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 18 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 19 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 20 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 21 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 22 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 23 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 28 29 30 A A A Frequencies -- 1024.9458 1051.8579 1072.3720 Red. masses -- 2.8537 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6110 5.3963 82.6001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 0.01 -0.03 0.01 2 6 -0.01 0.12 0.13 -0.04 0.02 0.05 0.01 0.03 0.01 3 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 -0.03 -0.10 -0.05 4 1 -0.17 0.11 0.07 -0.06 0.02 0.04 -0.03 0.10 -0.05 5 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 -0.06 0.10 0.05 6 6 0.02 0.02 -0.03 0.03 0.01 -0.01 -0.06 -0.10 0.05 7 6 0.03 0.15 -0.05 0.10 0.01 0.14 0.01 -0.01 -0.01 8 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 -0.05 -0.14 0.04 9 1 0.18 0.30 -0.14 -0.40 0.13 0.19 0.02 0.05 -0.04 10 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 0.01 0.01 -0.01 11 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 0.02 -0.05 -0.04 12 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 -0.05 0.14 0.04 13 6 -0.04 -0.14 -0.04 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 14 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 0.13 -0.02 0.06 15 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 -0.04 -0.01 -0.01 16 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 0.13 0.02 0.06 17 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 18 6 -0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 0.01 19 1 -0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 0.12 20 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 21 8 -0.01 0.02 0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 22 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 0.27 0.52 -0.16 23 1 0.05 0.10 0.04 0.01 -0.01 -0.03 0.27 -0.52 -0.16 31 32 33 A A A Frequencies -- 1080.2229 1111.3697 1163.9573 Red. masses -- 3.0199 1.7462 1.5056 Frc consts -- 2.0762 1.2708 1.2018 IR Inten -- 1.4126 4.7935 9.4087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 3 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 4 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 5 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 6 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 7 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 8 1 -0.01 0.03 0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 9 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 10 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 12 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 13 6 0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 14 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 15 6 -0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 16 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 17 8 0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 18 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 19 1 0.00 -0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 20 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 21 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 22 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 23 1 0.60 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 34 35 36 A A A Frequencies -- 1187.6580 1191.3241 1198.8783 Red. masses -- 1.1784 1.1627 1.9794 Frc consts -- 0.9793 0.9723 1.6762 IR Inten -- 65.0745 0.0073 235.9293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 3 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.12 4 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.12 5 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 6 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 7 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 9 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 10 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 11 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 12 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 13 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 14 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 15 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 16 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 17 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 18 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 19 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 20 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 21 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 22 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 23 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 37 38 39 A A A Frequencies -- 1212.5412 1233.9284 1290.5944 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3198 4.8078 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 3 1 0.00 -0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 4 1 0.00 -0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 5 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 6 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 8 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 9 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 10 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 11 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 12 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 13 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 15 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 17 8 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 18 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 20 1 0.00 -0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.03 0.08 -0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 23 1 -0.03 0.08 0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 40 41 42 A A A Frequencies -- 1305.0208 1324.0104 1370.2885 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8608 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 3 1 0.00 0.01 0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 4 1 0.00 0.01 -0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 5 6 0.06 0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 6 6 -0.06 0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 8 1 -0.02 -0.06 0.03 -0.13 -0.27 0.13 -0.13 -0.29 0.13 9 1 0.00 0.07 -0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 10 6 0.00 0.00 -0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 11 1 0.00 0.07 0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 12 1 0.02 -0.06 -0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 13 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 14 1 0.00 0.00 0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 15 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 16 1 0.00 0.00 -0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 17 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.36 -0.46 0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 23 1 0.36 -0.46 -0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1371 1459.6577 1461.3144 Red. masses -- 1.5824 1.3464 2.8434 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7886 5.4396 58.7211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 3 1 0.06 -0.40 -0.25 0.00 -0.01 -0.01 0.01 0.11 0.08 4 1 -0.06 -0.40 0.25 0.00 -0.01 0.01 0.01 -0.12 0.08 5 6 0.00 0.00 0.00 0.05 0.03 -0.04 0.07 0.23 -0.01 6 6 0.00 0.00 0.00 -0.05 0.03 0.04 0.07 -0.23 -0.01 7 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 8 1 -0.06 -0.18 0.09 -0.01 -0.01 0.01 0.12 0.24 -0.05 9 1 -0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 0.20 -0.10 10 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 11 1 0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 -0.20 -0.10 12 1 0.06 -0.18 -0.09 0.01 -0.01 -0.01 0.12 -0.24 -0.05 13 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 14 1 0.15 -0.05 -0.32 0.01 0.00 -0.01 0.18 0.04 -0.10 15 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 16 1 -0.15 -0.05 0.32 -0.01 0.00 0.01 0.18 -0.04 -0.10 17 8 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.02 -0.03 0.01 18 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 -0.03 19 1 0.00 0.03 0.00 0.00 -0.69 0.00 -0.05 0.00 0.07 20 1 0.00 0.04 0.00 0.00 -0.65 0.00 -0.01 0.00 -0.03 21 8 0.00 0.00 0.00 0.04 -0.02 -0.02 -0.02 0.03 0.01 22 1 0.00 0.00 0.00 -0.10 -0.15 0.05 -0.41 -0.16 0.17 23 1 0.00 0.00 0.00 0.10 -0.15 -0.05 -0.41 0.16 0.17 46 47 48 A A A Frequencies -- 1483.5646 1518.1611 1539.0142 Red. masses -- 1.8472 1.0984 1.2154 Frc consts -- 2.3954 1.4916 1.6961 IR Inten -- 9.7321 0.8047 9.8894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 2 6 -0.02 0.12 0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 3 1 -0.07 0.25 0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 4 1 -0.07 -0.25 0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 5 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 6 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 7 6 -0.01 0.03 0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 8 1 -0.06 -0.07 0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 9 1 -0.11 -0.10 0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 10 6 -0.01 -0.03 0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 11 1 -0.11 0.10 0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 1 -0.06 0.07 0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 13 6 0.06 0.00 -0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 14 1 -0.22 0.01 0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 15 6 0.06 0.00 -0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 16 1 -0.22 -0.01 0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.03 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.04 -0.02 0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 23 1 -0.04 0.02 0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 49 50 51 A A A Frequencies -- 1568.9945 1573.4968 1613.1346 Red. masses -- 2.6991 1.2338 3.8023 Frc consts -- 3.9149 1.7997 5.8297 IR Inten -- 18.6684 1.2089 1.7829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.22 2 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 3 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 4 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 5 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 6 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 7 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 8 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 9 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 10 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 11 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 12 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 13 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 14 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 15 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 16 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 19 1 -0.23 0.00 0.35 -0.38 0.00 0.57 0.00 0.00 0.00 20 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 23 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 52 53 54 A A A Frequencies -- 2966.7975 3016.5028 3032.3316 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5611 5.6902 5.7451 IR Inten -- 203.6990 36.2095 76.4922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 8 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 9 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.16 -0.43 10 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 11 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.41 12 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.17 0.14 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4255 3058.2903 3111.3651 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2500 IR Inten -- 3.7394 54.7761 40.9766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 8 1 0.37 -0.13 0.09 0.42 -0.15 0.10 0.00 0.00 0.00 9 1 0.11 0.20 0.53 0.10 0.19 0.49 0.00 0.00 0.00 10 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 11 1 -0.11 0.21 -0.54 0.10 -0.19 0.49 0.00 0.00 0.00 12 1 -0.35 -0.13 -0.08 0.42 0.15 0.10 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 3160.3491 3163.3278 3182.7971 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0002 2.4083 29.6925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 2 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 3 1 -0.13 -0.16 0.24 -0.08 -0.10 0.16 -0.26 -0.31 0.49 4 1 0.13 -0.16 -0.24 -0.09 0.11 0.16 0.26 -0.31 -0.49 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 14 1 0.09 0.63 0.03 0.09 0.66 0.03 -0.04 -0.31 -0.02 15 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 16 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 0.04 -0.31 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6292 3240.2584 3259.6433 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2854 0.3583 8.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 6 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.21 0.44 0.51 23 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.899541806.369981945.87380 X 0.99964 0.00001 -0.02685 Y -0.00001 1.00000 -0.00004 Z 0.02685 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99910 0.92747 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38767 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.62 189.71 233.99 241.07 (Kelvin) 334.61 380.66 562.77 758.98 790.31 838.18 859.49 1008.59 1071.35 1124.00 1176.33 1177.49 1205.12 1222.08 1247.21 1332.11 1383.32 1383.71 1398.65 1450.49 1463.06 1474.67 1513.39 1542.90 1554.20 1599.01 1674.67 1708.77 1714.05 1724.92 1744.57 1775.35 1856.88 1877.63 1904.95 1971.54 2021.68 2100.12 2102.50 2134.52 2184.29 2214.30 2257.43 2263.91 2320.94 4268.55 4340.07 4362.84 4364.42 4400.19 4476.55 4547.03 4551.32 4579.33 4602.11 4662.00 4689.89 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.671 95.637 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.105 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.252 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133290D-72 -72.875202 -167.801353 Total V=0 0.126612D+17 16.102475 37.077318 Vib (Bot) 0.280285D-86 -86.552400 -199.294267 Vib (Bot) 1 0.313326D+01 0.495997 1.142075 Vib (Bot) 2 0.184574D+01 0.266171 0.612880 Vib (Bot) 3 0.154540D+01 0.189041 0.435282 Vib (Bot) 4 0.124209D+01 0.094152 0.216792 Vib (Bot) 5 0.120374D+01 0.080532 0.185431 Vib (Bot) 6 0.845927D+00 -0.072667 -0.167322 Vib (Bot) 7 0.732464D+00 -0.135214 -0.311342 Vib (Bot) 8 0.458612D+00 -0.338554 -0.779551 Vib (Bot) 9 0.303871D+00 -0.517311 -1.191154 Vib (Bot) 10 0.285893D+00 -0.543797 -1.252138 Vib (Bot) 11 0.260899D+00 -0.583528 -1.343622 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.266242D+03 2.425276 5.584404 Vib (V=0) 1 0.367291D+01 0.565010 1.300983 Vib (V=0) 2 0.241226D+01 0.382425 0.880566 Vib (V=0) 3 0.212427D+01 0.327210 0.753429 Vib (V=0) 4 0.183895D+01 0.264569 0.609193 Vib (V=0) 5 0.180345D+01 0.256104 0.589702 Vib (V=0) 6 0.148265D+01 0.171037 0.393828 Vib (V=0) 7 0.138685D+01 0.142029 0.327035 Vib (V=0) 8 0.117847D+01 0.071319 0.164219 Vib (V=0) 9 0.108510D+01 0.035468 0.081668 Vib (V=0) 10 0.107596D+01 0.031798 0.073217 Vib (V=0) 11 0.106398D+01 0.026932 0.062012 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645089D+06 5.809619 13.377143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005703 -0.000002894 -0.000003871 2 6 -0.000001849 0.000004875 0.000006683 3 1 0.000002701 -0.000001115 -0.000002243 4 1 -0.000002637 -0.000000556 0.000000498 5 6 0.000001977 0.000043156 0.000007317 6 6 0.000000834 -0.000019941 -0.000003319 7 6 -0.000001193 0.000001139 0.000007838 8 1 -0.000000981 0.000001437 -0.000005419 9 1 0.000003849 0.000000079 -0.000000999 10 6 -0.000001743 0.000001401 -0.000006310 11 1 -0.000000576 -0.000000490 -0.000001852 12 1 0.000000872 0.000001683 0.000000165 13 6 -0.000004987 -0.000008644 0.000009039 14 1 0.000002584 -0.000001518 -0.000002758 15 6 0.000005266 -0.000003291 -0.000004663 16 1 -0.000002979 -0.000001380 -0.000002083 17 8 -0.000013338 -0.000009643 -0.000004454 18 6 0.000001590 -0.000001287 0.000000363 19 1 0.000003003 -0.000000240 0.000001672 20 1 -0.000000495 0.000001979 -0.000000945 21 8 0.000007336 0.000001463 0.000010119 22 1 0.000010115 -0.000004727 -0.000008832 23 1 -0.000003646 -0.000001484 0.000004055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043156 RMS 0.000007244 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019813 RMS 0.000003058 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 --- -0.03049 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01324 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04633 Eigenvalues --- 0.04970 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13269 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28374 Eigenvalues --- 0.31355 0.31973 0.32373 0.32978 0.33211 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37101 0.40585 Eigenvalues --- 0.42543 0.43454 0.44315 Eigenvectors required to have negative eigenvalues: R10 R7 D24 D22 D37 1 0.56950 0.56936 0.17315 -0.17303 -0.15256 D49 D12 D6 D68 D65 1 0.15250 0.12042 -0.12039 -0.11465 0.11463 Angle between quadratic step and forces= 71.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031697 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R6 2.61419 0.00002 0.00000 0.00006 0.00006 2.61425 R7 4.34849 0.00000 0.00000 -0.00018 -0.00018 4.34831 R8 2.63213 -0.00001 0.00000 0.00000 0.00000 2.63212 R9 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R10 4.34799 0.00000 0.00000 0.00035 0.00035 4.34833 R11 2.63211 0.00001 0.00000 0.00001 0.00001 2.63212 R12 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R16 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R17 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R20 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R21 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R22 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R23 2.08724 0.00000 0.00000 0.00002 0.00002 2.08725 R24 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06655 R25 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 A1 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A2 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A5 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A6 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 1.86841 -0.00001 0.00000 -0.00002 -0.00002 1.86838 A8 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A9 2.22102 0.00000 0.00000 -0.00013 -0.00013 2.22089 A10 1.78496 0.00000 0.00000 -0.00012 -0.00012 1.78483 A11 1.54566 0.00001 0.00000 0.00039 0.00039 1.54605 A12 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A13 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A14 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A15 2.22080 0.00000 0.00000 0.00009 0.00009 2.22089 A16 1.78476 0.00000 0.00000 0.00008 0.00008 1.78483 A17 1.54632 0.00000 0.00000 -0.00028 -0.00028 1.54605 A18 2.03257 0.00000 0.00000 0.00007 0.00007 2.03264 A19 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A20 1.90560 0.00000 0.00000 0.00003 0.00003 1.90562 A21 1.88592 0.00000 0.00000 0.00005 0.00005 1.88597 A22 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A23 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A24 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A25 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A26 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A27 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A28 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A29 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A30 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A31 1.69837 0.00000 0.00000 0.00012 0.00012 1.69849 A32 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A33 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A34 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A35 1.73644 0.00000 0.00000 -0.00018 -0.00018 1.73626 A36 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A37 1.69864 0.00000 0.00000 -0.00015 -0.00015 1.69849 A38 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A39 2.07693 0.00000 0.00000 0.00003 0.00003 2.07695 A40 1.64394 0.00000 0.00000 0.00000 0.00000 1.64393 A41 1.73615 0.00000 0.00000 0.00012 0.00012 1.73626 A42 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02368 A43 1.84725 0.00001 0.00000 -0.00003 -0.00003 1.84721 A44 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A45 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A46 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87260 A47 1.93003 0.00000 0.00000 0.00001 0.00001 1.93005 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A50 1.84728 0.00000 0.00000 -0.00007 -0.00007 1.84721 D1 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D2 -2.89316 0.00000 0.00000 0.00018 0.00018 -2.89298 D3 2.89291 0.00000 0.00000 0.00008 0.00008 2.89298 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 -1.15224 0.00000 0.00000 -0.00010 -0.00010 -1.15235 D6 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D7 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D8 1.73989 0.00000 0.00000 -0.00019 -0.00019 1.73969 D9 -2.81008 0.00000 0.00000 -0.00011 -0.00011 -2.81018 D10 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09520 D11 1.15240 0.00000 0.00000 -0.00005 -0.00005 1.15234 D12 -0.58100 0.00000 0.00000 0.00004 0.00004 -0.58096 D13 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D14 -1.73965 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D15 2.81014 0.00000 0.00000 0.00004 0.00004 2.81018 D16 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D17 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D18 -1.91835 0.00000 0.00000 0.00041 0.00041 -1.91794 D19 1.77270 0.00000 0.00000 0.00015 0.00015 1.77285 D20 1.91763 0.00000 0.00000 0.00032 0.00032 1.91794 D21 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00000 D22 -2.59238 0.00000 0.00000 -0.00002 -0.00002 -2.59240 D23 -1.77289 0.00000 0.00000 0.00004 0.00004 -1.77285 D24 2.59242 0.00000 0.00000 -0.00003 -0.00003 2.59239 D25 0.00029 0.00000 0.00000 -0.00029 -0.00029 -0.00001 D26 0.99693 0.00000 0.00000 -0.00042 -0.00042 0.99651 D27 -1.12662 0.00000 0.00000 -0.00044 -0.00044 -1.12706 D28 3.11108 0.00000 0.00000 -0.00042 -0.00042 3.11066 D29 -1.00112 0.00000 0.00000 -0.00033 -0.00033 -1.00145 D30 -3.12467 0.00000 0.00000 -0.00035 -0.00035 -3.12502 D31 1.11303 0.00000 0.00000 -0.00033 -0.00033 1.11270 D32 -3.03945 0.00000 0.00000 -0.00042 -0.00042 -3.03987 D33 1.12019 0.00000 0.00000 -0.00044 -0.00044 1.11975 D34 -0.92530 0.00000 0.00000 -0.00042 -0.00042 -0.92572 D35 0.18703 0.00000 0.00000 0.00014 0.00014 0.18717 D36 2.16061 -0.00001 0.00000 0.00004 0.00004 2.16065 D37 -2.47217 0.00001 0.00000 0.00043 0.00043 -2.47174 D38 -0.99607 0.00000 0.00000 -0.00044 -0.00044 -0.99651 D39 1.12750 0.00000 0.00000 -0.00044 -0.00044 1.12706 D40 -3.11020 0.00000 0.00000 -0.00046 -0.00046 -3.11066 D41 1.00189 0.00000 0.00000 -0.00045 -0.00045 1.00145 D42 3.12546 0.00000 0.00000 -0.00044 -0.00045 3.12502 D43 -1.11224 0.00000 0.00000 -0.00046 -0.00046 -1.11270 D44 3.04030 0.00000 0.00000 -0.00043 -0.00043 3.03987 D45 -1.11932 0.00000 0.00000 -0.00043 -0.00043 -1.11975 D46 0.92617 0.00000 0.00000 -0.00045 -0.00045 0.92572 D47 -0.18665 0.00000 0.00000 -0.00052 -0.00052 -0.18717 D48 -2.16012 0.00000 0.00000 -0.00054 -0.00054 -2.16065 D49 2.47202 0.00000 0.00000 -0.00028 -0.00028 2.47174 D50 2.01841 0.00000 0.00000 0.00014 0.00014 2.01855 D51 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D52 -2.09750 0.00000 0.00000 0.00018 0.00018 -2.09731 D53 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00000 D54 -2.01869 0.00000 0.00000 0.00015 0.00015 -2.01855 D55 2.16714 0.00000 0.00000 0.00018 0.00018 2.16732 D56 -2.16753 0.00000 0.00000 0.00022 0.00022 -2.16731 D57 2.09710 0.00000 0.00000 0.00022 0.00022 2.09732 D58 -0.00025 0.00000 0.00000 0.00026 0.00026 0.00000 D59 1.55819 0.00000 0.00000 -0.00010 -0.00010 1.55808 D60 -2.96124 0.00000 0.00000 0.00004 0.00004 -2.96120 D61 -1.16913 0.00000 0.00000 -0.00015 -0.00015 -1.16928 D62 -2.72533 0.00000 0.00000 -0.00010 -0.00010 -2.72543 D63 -0.96158 0.00000 0.00000 0.00005 0.00005 -0.96153 D64 0.83053 0.00000 0.00000 -0.00014 -0.00014 0.83039 D65 -0.55031 0.00000 0.00000 -0.00017 -0.00017 -0.55048 D66 1.21344 0.00000 0.00000 -0.00002 -0.00002 1.21342 D67 3.00555 0.00000 0.00000 -0.00021 -0.00021 3.00534 D68 0.55069 0.00000 0.00000 -0.00022 -0.00022 0.55047 D69 -1.21338 0.00000 0.00000 -0.00004 -0.00004 -1.21342 D70 -3.00517 0.00000 0.00000 -0.00017 -0.00017 -3.00534 D71 2.72559 0.00000 0.00000 -0.00017 -0.00017 2.72542 D72 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D73 -0.83027 0.00000 0.00000 -0.00012 -0.00012 -0.83039 D74 -1.55791 0.00000 0.00000 -0.00018 -0.00018 -1.55809 D75 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D76 1.16942 0.00000 0.00000 -0.00014 -0.00014 1.16928 D77 1.78371 0.00000 0.00000 -0.00046 -0.00046 1.78325 D78 -2.37559 0.00000 0.00000 -0.00044 -0.00044 -2.37604 D79 -0.30098 0.00000 0.00000 -0.00046 -0.00046 -0.30144 D80 0.30084 0.00000 0.00000 0.00061 0.00061 0.30144 D81 -1.78385 0.00000 0.00000 0.00060 0.00060 -1.78325 D82 2.37546 0.00000 0.00000 0.00058 0.00058 2.37604 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001460 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.721515D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,13) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(2,15) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3834 -DE/DX = 0.0 ! ! R7 R(5,13) 2.3011 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3929 -DE/DX = 0.0 ! ! R9 R(5,22) 1.0814 -DE/DX = 0.0 ! ! R10 R(6,15) 2.3009 -DE/DX = 0.0 ! ! R11 R(6,21) 1.3929 -DE/DX = 0.0 ! ! R12 R(6,23) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0983 -DE/DX = 0.0 ! ! R15 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R16 R(7,13) 1.5146 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R19 R(10,15) 1.5146 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0889 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4205 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1045 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0936 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7631 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5409 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7618 -DE/DX = 0.0 ! ! A5 A(1,2,15) 118.5414 -DE/DX = 0.0 ! ! A6 A(4,2,15) 120.1312 -DE/DX = 0.0 ! ! A7 A(6,5,13) 107.0517 -DE/DX = 0.0 ! ! A8 A(6,5,17) 108.9525 -DE/DX = 0.0 ! ! A9 A(6,5,22) 127.2549 -DE/DX = 0.0 ! ! A10 A(13,5,17) 102.2705 -DE/DX = 0.0 ! ! A11 A(13,5,22) 88.5601 -DE/DX = 0.0 ! ! A12 A(17,5,22) 116.4612 -DE/DX = 0.0 ! ! A13 A(5,6,15) 107.0506 -DE/DX = 0.0 ! ! A14 A(5,6,21) 108.9531 -DE/DX = 0.0 ! ! A15 A(5,6,23) 127.2424 -DE/DX = 0.0 ! ! A16 A(15,6,21) 102.2589 -DE/DX = 0.0 ! ! A17 A(15,6,23) 88.5979 -DE/DX = 0.0 ! ! A18 A(21,6,23) 116.4577 -DE/DX = 0.0 ! ! A19 A(8,7,9) 105.324 -DE/DX = 0.0 ! ! A20 A(8,7,10) 109.1826 -DE/DX = 0.0 ! ! A21 A(8,7,13) 108.0551 -DE/DX = 0.0 ! ! A22 A(9,7,10) 110.9642 -DE/DX = 0.0 ! ! A23 A(9,7,13) 110.1667 -DE/DX = 0.0 ! ! A24 A(10,7,13) 112.8263 -DE/DX = 0.0 ! ! A25 A(7,10,11) 110.9617 -DE/DX = 0.0 ! ! A26 A(7,10,12) 109.185 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.8245 -DE/DX = 0.0 ! ! A28 A(11,10,12) 105.3238 -DE/DX = 0.0 ! ! A29 A(11,10,15) 110.1643 -DE/DX = 0.0 ! ! A30 A(12,10,15) 108.0599 -DE/DX = 0.0 ! ! A31 A(1,13,5) 97.3096 -DE/DX = 0.0 ! ! A32 A(1,13,7) 120.669 -DE/DX = 0.0 ! ! A33 A(1,13,14) 119.0 -DE/DX = 0.0 ! ! A34 A(5,13,7) 94.19 -DE/DX = 0.0 ! ! A35 A(5,13,14) 99.4905 -DE/DX = 0.0 ! ! A36 A(7,13,14) 115.948 -DE/DX = 0.0 ! ! A37 A(2,15,6) 97.3247 -DE/DX = 0.0 ! ! A38 A(2,15,10) 120.6675 -DE/DX = 0.0 ! ! A39 A(2,15,16) 118.999 -DE/DX = 0.0 ! ! A40 A(6,15,10) 94.1906 -DE/DX = 0.0 ! ! A41 A(6,15,16) 99.4739 -DE/DX = 0.0 ! ! A42 A(10,15,16) 115.9506 -DE/DX = 0.0 ! ! A43 A(5,17,18) 105.8395 -DE/DX = 0.0 ! ! A44 A(17,18,19) 109.8895 -DE/DX = 0.0 ! ! A45 A(17,18,20) 109.5614 -DE/DX = 0.0 ! ! A46 A(17,18,21) 107.2943 -DE/DX = 0.0 ! ! A47 A(19,18,20) 110.5828 -DE/DX = 0.0 ! ! A48 A(19,18,21) 109.8899 -DE/DX = 0.0 ! ! A49 A(20,18,21) 109.5611 -DE/DX = 0.0 ! ! A50 A(6,21,18) 105.8413 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0095 -DE/DX = 0.0 ! ! D2 D(3,1,2,15) -165.7659 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 165.7513 -DE/DX = 0.0 ! ! D4 D(13,1,2,15) -0.005 -DE/DX = 0.0 ! ! D5 D(2,1,13,5) -66.0187 -DE/DX = 0.0 ! ! D6 D(2,1,13,7) 33.2876 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -171.158 -DE/DX = 0.0 ! ! D8 D(3,1,13,5) 99.6882 -DE/DX = 0.0 ! ! D9 D(3,1,13,7) -161.0055 -DE/DX = 0.0 ! ! D10 D(3,1,13,14) -5.4511 -DE/DX = 0.0 ! ! D11 D(1,2,15,6) 66.0274 -DE/DX = 0.0 ! ! D12 D(1,2,15,10) -33.2886 -DE/DX = 0.0 ! ! D13 D(1,2,15,16) 171.1562 -DE/DX = 0.0 ! ! D14 D(4,2,15,6) -99.6749 -DE/DX = 0.0 ! ! D15 D(4,2,15,10) 161.0092 -DE/DX = 0.0 ! ! D16 D(4,2,15,16) 5.4539 -DE/DX = 0.0 ! ! D17 D(13,5,6,15) -0.0274 -DE/DX = 0.0 ! ! D18 D(13,5,6,21) -109.9133 -DE/DX = 0.0 ! ! D19 D(13,5,6,23) 101.5682 -DE/DX = 0.0 ! ! D20 D(17,5,6,15) 109.8719 -DE/DX = 0.0 ! ! D21 D(17,5,6,21) -0.0139 -DE/DX = 0.0 ! ! D22 D(17,5,6,23) -148.5324 -DE/DX = 0.0 ! ! D23 D(22,5,6,15) -101.5792 -DE/DX = 0.0 ! ! D24 D(22,5,6,21) 148.535 -DE/DX = 0.0 ! ! D25 D(22,5,6,23) 0.0165 -DE/DX = 0.0 ! ! D26 D(6,5,13,1) 57.1199 -DE/DX = 0.0 ! ! D27 D(6,5,13,7) -64.5505 -DE/DX = 0.0 ! ! D28 D(6,5,13,14) 178.2517 -DE/DX = 0.0 ! ! D29 D(17,5,13,1) -57.3598 -DE/DX = 0.0 ! ! D30 D(17,5,13,7) -179.0302 -DE/DX = 0.0 ! ! D31 D(17,5,13,14) 63.772 -DE/DX = 0.0 ! ! D32 D(22,5,13,1) -174.1475 -DE/DX = 0.0 ! ! D33 D(22,5,13,7) 64.1821 -DE/DX = 0.0 ! ! D34 D(22,5,13,14) -53.0157 -DE/DX = 0.0 ! ! D35 D(6,5,17,18) 10.716 -DE/DX = 0.0 ! ! D36 D(13,5,17,18) 123.7938 -DE/DX = 0.0 ! ! D37 D(22,5,17,18) -141.6447 -DE/DX = 0.0 ! ! D38 D(5,6,15,2) -57.0706 -DE/DX = 0.0 ! ! D39 D(5,6,15,10) 64.6008 -DE/DX = 0.0 ! ! D40 D(5,6,15,16) -178.2014 -DE/DX = 0.0 ! ! D41 D(21,6,15,2) 57.4042 -DE/DX = 0.0 ! ! D42 D(21,6,15,10) 179.0757 -DE/DX = 0.0 ! ! D43 D(21,6,15,16) -63.7265 -DE/DX = 0.0 ! ! D44 D(23,6,15,2) 174.1961 -DE/DX = 0.0 ! ! D45 D(23,6,15,10) -64.1324 -DE/DX = 0.0 ! ! D46 D(23,6,15,16) 53.0654 -DE/DX = 0.0 ! ! D47 D(5,6,21,18) -10.6942 -DE/DX = 0.0 ! ! D48 D(15,6,21,18) -123.7656 -DE/DX = 0.0 ! ! D49 D(23,6,21,18) 141.6364 -DE/DX = 0.0 ! ! D50 D(8,7,10,11) 115.6464 -DE/DX = 0.0 ! ! D51 D(8,7,10,12) -0.008 -DE/DX = 0.0 ! ! D52 D(8,7,10,15) -120.1777 -DE/DX = 0.0 ! ! D53 D(9,7,10,11) -0.0081 -DE/DX = 0.0 ! ! D54 D(9,7,10,12) -115.6625 -DE/DX = 0.0 ! ! D55 D(9,7,10,15) 124.1678 -DE/DX = 0.0 ! ! D56 D(13,7,10,11) -124.1905 -DE/DX = 0.0 ! ! D57 D(13,7,10,12) 120.1552 -DE/DX = 0.0 ! ! D58 D(13,7,10,15) -0.0145 -DE/DX = 0.0 ! ! D59 D(8,7,13,1) 89.2777 -DE/DX = 0.0 ! ! D60 D(8,7,13,5) -169.6667 -DE/DX = 0.0 ! ! D61 D(8,7,13,14) -66.9865 -DE/DX = 0.0 ! ! D62 D(9,7,13,1) -156.15 -DE/DX = 0.0 ! ! D63 D(9,7,13,5) -55.0944 -DE/DX = 0.0 ! ! D64 D(9,7,13,14) 47.5858 -DE/DX = 0.0 ! ! D65 D(10,7,13,1) -31.5307 -DE/DX = 0.0 ! ! D66 D(10,7,13,5) 69.5249 -DE/DX = 0.0 ! ! D67 D(10,7,13,14) 172.2051 -DE/DX = 0.0 ! ! D68 D(7,10,15,2) 31.5521 -DE/DX = 0.0 ! ! D69 D(7,10,15,6) -69.5215 -DE/DX = 0.0 ! ! D70 D(7,10,15,16) -172.1838 -DE/DX = 0.0 ! ! D71 D(11,10,15,2) 156.165 -DE/DX = 0.0 ! ! D72 D(11,10,15,6) 55.0914 -DE/DX = 0.0 ! ! D73 D(11,10,15,16) -47.5709 -DE/DX = 0.0 ! ! D74 D(12,10,15,2) -89.2615 -DE/DX = 0.0 ! ! D75 D(12,10,15,6) 169.6649 -DE/DX = 0.0 ! ! D76 D(12,10,15,16) 67.0026 -DE/DX = 0.0 ! ! D77 D(5,17,18,19) 102.1992 -DE/DX = 0.0 ! ! D78 D(5,17,18,20) -136.1116 -DE/DX = 0.0 ! ! D79 D(5,17,18,21) -17.2447 -DE/DX = 0.0 ! ! D80 D(17,18,21,6) 17.2366 -DE/DX = 0.0 ! ! D81 D(19,18,21,6) -102.207 -DE/DX = 0.0 ! ! 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00405|||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 9 minutes 33.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:09:38 2018.