Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1260. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -2.02801 -0.72027 -0.71201 C -1.17444 -1.37268 0.12225 C -1.17355 1.3727 0.12319 C -2.02759 0.72142 -0.71149 C 0.6719 -0.68329 -1.00659 H 0.29611 -1.44748 -1.65504 C 0.67201 0.68405 -1.00599 H 0.2967 1.4488 -1.65409 H -1.00117 2.44618 0.03686 H -1.00261 -2.44616 0.03506 C -0.70815 0.76948 1.42078 H 0.2983 1.1568 1.68008 H -1.38537 1.13895 2.22063 C -0.70845 -0.77067 1.42018 H 0.29792 -1.1586 1.67887 H -1.38558 -1.14049 2.21995 H -2.58084 1.23721 -1.49029 H -2.58156 -1.23517 -1.49118 O 1.71627 -1.16483 -0.18727 O 1.71656 1.16468 -0.18633 C 2.40272 -0.00037 0.34935 H 3.43277 -0.00034 -0.03125 H 2.29412 -0.0008 1.44113 Add virtual bond connecting atoms C5 and C2 Dist= 4.29D+00. Add virtual bond connecting atoms H6 and C2 Dist= 4.36D+00. Add virtual bond connecting atoms H6 and H10 Dist= 4.45D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.29D+00. Add virtual bond connecting atoms H8 and C3 Dist= 4.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3602 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4417 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2712 calculate D2E/DX2 analytically ! ! R5 R(2,6) 2.308 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5047 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3602 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.2705 calculate D2E/DX2 analytically ! ! R10 R(3,8) 2.3078 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.5047 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0704 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.3673 calculate D2E/DX2 analytically ! ! R16 R(5,19) 1.412 calculate D2E/DX2 analytically ! ! R17 R(6,10) 2.3538 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0704 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.4121 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.1091 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.5402 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1091 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4544 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4543 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0981 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.6353 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 122.1855 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 118.3383 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 93.4233 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 86.737 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 121.461 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 122.1055 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 97.5241 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 93.183 calculate D2E/DX2 analytically ! ! A10 A(6,2,14) 118.6774 calculate D2E/DX2 analytically ! ! A11 A(10,2,14) 114.4538 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 93.4371 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 86.7448 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 121.4611 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 122.1007 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 97.5094 calculate D2E/DX2 analytically ! ! A17 A(7,3,11) 93.2029 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 78.8077 calculate D2E/DX2 analytically ! ! A19 A(8,3,11) 118.7033 calculate D2E/DX2 analytically ! ! A20 A(9,3,11) 114.453 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.6332 calculate D2E/DX2 analytically ! ! A22 A(1,4,17) 118.3392 calculate D2E/DX2 analytically ! ! A23 A(3,4,17) 122.1861 calculate D2E/DX2 analytically ! ! A24 A(2,5,7) 107.6605 calculate D2E/DX2 analytically ! ! A25 A(2,5,19) 102.0843 calculate D2E/DX2 analytically ! ! A26 A(6,5,7) 135.5811 calculate D2E/DX2 analytically ! ! A27 A(6,5,19) 111.5742 calculate D2E/DX2 analytically ! ! A28 A(7,5,19) 109.9207 calculate D2E/DX2 analytically ! ! A29 A(5,6,10) 93.5338 calculate D2E/DX2 analytically ! ! A30 A(3,7,5) 107.6651 calculate D2E/DX2 analytically ! ! A31 A(3,7,20) 102.0846 calculate D2E/DX2 analytically ! ! A32 A(5,7,8) 135.5753 calculate D2E/DX2 analytically ! ! A33 A(5,7,20) 109.9184 calculate D2E/DX2 analytically ! ! A34 A(8,7,20) 111.5708 calculate D2E/DX2 analytically ! ! A35 A(3,11,12) 110.015 calculate D2E/DX2 analytically ! ! A36 A(3,11,13) 107.3924 calculate D2E/DX2 analytically ! ! A37 A(3,11,14) 113.6083 calculate D2E/DX2 analytically ! ! A38 A(12,11,13) 105.5825 calculate D2E/DX2 analytically ! ! A39 A(12,11,14) 110.4555 calculate D2E/DX2 analytically ! ! A40 A(13,11,14) 109.4287 calculate D2E/DX2 analytically ! ! A41 A(2,14,11) 113.6082 calculate D2E/DX2 analytically ! ! A42 A(2,14,15) 110.0138 calculate D2E/DX2 analytically ! ! A43 A(2,14,16) 107.3942 calculate D2E/DX2 analytically ! ! A44 A(11,14,15) 110.4553 calculate D2E/DX2 analytically ! ! A45 A(11,14,16) 109.4288 calculate D2E/DX2 analytically ! ! A46 A(15,14,16) 105.5823 calculate D2E/DX2 analytically ! ! A47 A(5,19,21) 106.8662 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 106.8665 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.4282 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.3533 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.6706 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.3536 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.6713 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.9594 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -67.7171 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -93.9116 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -168.6924 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) 28.2063 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,5) 101.6038 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,6) 75.4093 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,10) 0.6286 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -162.4727 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0044 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,17) 169.7366 calculate D2E/DX2 analytically ! ! D11 D(18,1,4,3) -169.7316 calculate D2E/DX2 analytically ! ! D12 D(18,1,4,17) 0.0007 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,7) 58.4682 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,19) 174.1795 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) -179.1681 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) -63.4567 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,7) -63.9829 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,19) 51.7284 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -26.9127 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -151.3223 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 94.2406 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,11) 69.143 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) -55.2666 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -169.7037 calculate D2E/DX2 analytically ! ! D25 D(6,2,14,11) 78.5493 calculate D2E/DX2 analytically ! ! D26 D(6,2,14,15) -45.8603 calculate D2E/DX2 analytically ! ! D27 D(6,2,14,16) -160.2974 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,11) 168.8935 calculate D2E/DX2 analytically ! ! D29 D(10,2,14,15) 44.4839 calculate D2E/DX2 analytically ! ! D30 D(10,2,14,16) -69.9532 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 67.7343 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,17) -101.5828 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,1) 93.9325 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,17) -75.3846 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,1) 168.7009 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,17) -0.6162 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -28.2209 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,17) 162.462 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,5) -58.476 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,20) -174.1867 calculate D2E/DX2 analytically ! ! D41 D(9,3,7,5) 179.1598 calculate D2E/DX2 analytically ! ! D42 D(9,3,7,20) 63.449 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,5) 63.9738 calculate D2E/DX2 analytically ! ! D44 D(11,3,7,20) -51.7369 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,12) 151.3505 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,13) -94.2126 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,14) 26.9395 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,12) 55.2664 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,13) 169.7034 calculate D2E/DX2 analytically ! ! D50 D(7,3,11,14) -69.1445 calculate D2E/DX2 analytically ! ! D51 D(8,3,11,12) 45.8606 calculate D2E/DX2 analytically ! ! D52 D(8,3,11,13) 160.2976 calculate D2E/DX2 analytically ! ! D53 D(8,3,11,14) -78.5504 calculate D2E/DX2 analytically ! ! D54 D(9,3,11,12) -44.4771 calculate D2E/DX2 analytically ! ! D55 D(9,3,11,13) 69.9599 calculate D2E/DX2 analytically ! ! D56 D(9,3,11,14) -168.8881 calculate D2E/DX2 analytically ! ! D57 D(7,5,6,10) -122.9529 calculate D2E/DX2 analytically ! ! D58 D(10,5,6,2) 19.4741 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,10) 79.0761 calculate D2E/DX2 analytically ! ! D60 D(2,5,7,3) 0.0038 calculate D2E/DX2 analytically ! ! D61 D(2,5,7,8) -91.3829 calculate D2E/DX2 analytically ! ! D62 D(2,5,7,20) 110.4358 calculate D2E/DX2 analytically ! ! D63 D(6,5,7,3) 91.3505 calculate D2E/DX2 analytically ! ! D64 D(6,5,7,8) -0.0362 calculate D2E/DX2 analytically ! ! D65 D(6,5,7,20) -158.2174 calculate D2E/DX2 analytically ! ! D66 D(19,5,7,3) -110.4266 calculate D2E/DX2 analytically ! ! D67 D(19,5,7,8) 158.1866 calculate D2E/DX2 analytically ! ! D68 D(19,5,7,20) 0.0054 calculate D2E/DX2 analytically ! ! D69 D(2,5,19,21) -114.1331 calculate D2E/DX2 analytically ! ! D70 D(6,5,19,21) 163.7063 calculate D2E/DX2 analytically ! ! D71 D(7,5,19,21) -0.0799 calculate D2E/DX2 analytically ! ! D72 D(3,7,20,21) 114.1291 calculate D2E/DX2 analytically ! ! D73 D(5,7,20,21) 0.0714 calculate D2E/DX2 analytically ! ! D74 D(8,7,20,21) -163.6832 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,2) -0.0154 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,15) 124.1556 calculate D2E/DX2 analytically ! ! D77 D(3,11,14,16) -120.0225 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,2) -124.1882 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,15) -0.0172 calculate D2E/DX2 analytically ! ! D80 D(12,11,14,16) 115.8046 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,2) 119.9895 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,15) -115.8395 calculate D2E/DX2 analytically ! ! D83 D(13,11,14,16) -0.0176 calculate D2E/DX2 analytically ! ! D84 D(5,19,21,20) 0.1203 calculate D2E/DX2 analytically ! ! D85 D(5,19,21,22) -116.2194 calculate D2E/DX2 analytically ! ! D86 D(5,19,21,23) 116.9884 calculate D2E/DX2 analytically ! ! D87 D(7,20,21,19) -0.1172 calculate D2E/DX2 analytically ! ! D88 D(7,20,21,22) 116.2224 calculate D2E/DX2 analytically ! ! D89 D(7,20,21,23) -116.9848 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 -2.028013 -0.720267 -0.712005 2 6 0 -1.174441 -1.372676 0.122254 3 6 0 -1.173547 1.372701 0.123192 4 6 0 -2.027592 0.721417 -0.711493 5 6 0 0.671903 -0.683286 -1.006587 6 1 0 0.296114 -1.447482 -1.655037 7 6 0 0.672005 0.684050 -1.005994 8 1 0 0.296696 1.448799 -1.654094 9 1 0 -1.001171 2.446175 0.036858 10 1 0 -1.002611 -2.446161 0.035055 11 6 0 -0.708145 0.769483 1.420781 12 1 0 0.298303 1.156801 1.680078 13 1 0 -1.385372 1.138948 2.220634 14 6 0 -0.708454 -0.770672 1.420177 15 1 0 0.297924 -1.158595 1.678869 16 1 0 -1.385583 -1.140494 2.219947 17 1 0 -2.580841 1.237205 -1.490288 18 1 0 -2.581561 -1.235166 -1.491182 19 8 0 1.716269 -1.164829 -0.187268 20 8 0 1.716556 1.164683 -0.186328 21 6 0 2.402719 -0.000368 0.349350 22 1 0 3.432772 -0.000343 -0.031249 23 1 0 2.294122 -0.000802 1.441125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360225 0.000000 3 C 2.410017 2.745377 0.000000 4 C 1.441684 2.410026 1.360244 0.000000 5 C 2.716191 2.271239 2.984823 3.057375 0.000000 6 H 2.611459 2.308006 3.643547 3.315721 1.070374 7 C 3.057553 2.985369 2.270543 2.715870 1.367336 8 H 3.316120 3.644225 2.307846 2.611493 2.259609 9 H 3.411972 3.823734 1.090648 2.142046 3.698849 10 H 2.142022 1.090642 3.823702 3.411960 2.645136 11 C 2.917222 2.548029 1.504729 2.507956 3.147568 12 H 3.828471 3.315727 2.153334 3.364366 3.277753 13 H 3.531294 3.279626 2.121031 3.030536 4.238853 14 C 2.507983 1.504712 2.548044 2.917271 2.793243 15 H 3.364282 2.153309 3.315542 3.828355 2.752717 16 H 3.030784 2.121039 3.279861 3.531604 3.853934 17 H 2.177852 3.374868 2.145263 1.085653 3.808227 18 H 1.085658 2.145244 3.374860 2.177846 3.335331 19 O 3.806919 2.914654 3.858300 4.224835 1.412044 20 O 4.225064 3.858922 2.914064 3.806695 2.275767 21 C 4.612604 3.838082 3.837466 4.612377 2.302318 22 H 5.549945 4.809706 4.809083 5.549707 3.006675 23 H 4.882054 3.956310 3.955779 4.881862 3.014743 6 7 8 9 10 6 H 0.000000 7 C 2.259641 0.000000 8 H 2.896281 1.070388 0.000000 9 H 4.439147 2.644266 2.353410 0.000000 10 H 2.353818 3.699506 4.439835 4.892337 0.000000 11 C 3.922260 2.793090 3.305455 2.193719 3.513874 12 H 4.231464 2.752840 3.346934 2.459937 4.168910 13 H 4.953569 3.853681 4.235431 2.573972 4.216191 14 C 3.305173 3.147728 3.922693 3.513881 2.193708 15 H 3.346399 3.277769 4.231684 4.168719 2.459948 16 H 4.235310 4.239024 4.954058 4.216378 2.573944 17 H 3.938471 3.334896 2.889952 2.507816 4.287734 18 H 2.890145 3.808476 3.938854 4.287751 2.507786 19 O 2.061814 2.275775 3.316296 4.524827 3.013892 20 O 3.316349 1.412072 2.061810 3.012984 4.525602 21 C 3.247998 2.302337 3.247954 4.203533 4.204397 22 H 3.817004 3.006718 3.816885 5.064577 5.065476 23 H 3.958679 3.014743 3.958716 4.338043 4.338809 11 12 13 14 15 11 C 0.000000 12 H 1.109138 0.000000 13 H 1.111263 1.768412 0.000000 14 C 1.540155 2.190037 2.178439 0.000000 15 H 2.190039 2.315396 2.899258 1.109145 0.000000 16 H 2.178440 2.899051 2.279442 1.111262 1.768414 17 H 3.492861 4.283358 3.899967 4.001026 4.906190 18 H 4.000979 4.906324 4.565618 3.492892 4.283284 19 O 3.493590 3.299632 4.552533 2.935732 2.343973 20 O 2.935670 2.344136 3.926332 3.493870 3.299863 21 C 3.379069 2.745623 4.376000 3.379266 2.745774 22 H 4.455134 3.754000 5.439069 4.455311 3.754108 23 H 3.099574 2.319577 3.930056 3.099774 2.319874 16 17 18 19 20 16 H 0.000000 17 H 4.565954 0.000000 18 H 3.900231 2.472371 0.000000 19 O 3.926418 5.092424 4.491824 0.000000 20 O 4.552721 4.491458 5.092713 2.329512 0.000000 21 C 4.376100 5.454514 5.454845 1.454353 1.454343 22 H 5.439152 6.310615 6.310974 2.080085 2.080080 23 H 3.930101 5.821607 5.821887 2.083395 2.083397 21 22 23 21 C 0.000000 22 H 1.098119 0.000000 23 H 1.097163 1.861292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028013 -0.720267 -0.712005 2 6 0 -1.174441 -1.372676 0.122254 3 6 0 -1.173547 1.372701 0.123192 4 6 0 -2.027592 0.721417 -0.711493 5 6 0 0.671903 -0.683286 -1.006587 6 1 0 0.296114 -1.447482 -1.655037 7 6 0 0.672005 0.684050 -1.005994 8 1 0 0.296696 1.448799 -1.654094 9 1 0 -1.001171 2.446175 0.036858 10 1 0 -1.002611 -2.446161 0.035055 11 6 0 -0.708145 0.769483 1.420781 12 1 0 0.298303 1.156801 1.680078 13 1 0 -1.385372 1.138948 2.220634 14 6 0 -0.708454 -0.770672 1.420177 15 1 0 0.297924 -1.158595 1.678869 16 1 0 -1.385583 -1.140494 2.219947 17 1 0 -2.580841 1.237205 -1.490288 18 1 0 -2.581561 -1.235166 -1.491182 19 8 0 1.716269 -1.164829 -0.187268 20 8 0 1.716556 1.164683 -0.186328 21 6 0 2.402719 -0.000368 0.349350 22 1 0 3.432772 -0.000343 -0.031249 23 1 0 2.294122 -0.000802 1.441125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8954290 1.0742421 0.9982148 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.832389176849 -1.361107673370 -1.345494409154 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.832389176849 -1.361107673370 -1.345494409154 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.832389176849 -1.361107673370 -1.345494409154 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.832389176849 -1.361107673370 -1.345494409154 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.219371832101 -2.593981970686 0.231026624741 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 -2.219371832101 -2.593981970686 0.231026624741 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 -2.219371832101 -2.593981970686 0.231026624741 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.219371832101 -2.593981970686 0.231026624741 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.217682543384 2.594028690878 0.232799187853 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.217682543384 2.594028690878 0.232799187853 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.217682543384 2.594028690878 0.232799187853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.217682543384 2.594028690878 0.232799187853 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.831593668548 1.363280256812 -1.344526869374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.831593668548 1.363280256812 -1.344526869374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.831593668548 1.363280256812 -1.344526869374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.831593668548 1.363280256812 -1.344526869374 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.269712643244 -1.291223586897 -1.902173712832 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 18 SP 3 bf 62 - 65 1.269712643244 -1.291223586897 -1.902173712832 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 19 SP 1 bf 66 - 69 1.269712643244 -1.291223586897 -1.902173712832 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.269712643244 -1.291223586897 -1.902173712832 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.559574384690 -2.735344756052 -3.127566623702 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.559574384690 -2.735344756052 -3.127566623702 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.269905332333 1.292666984743 -1.901053105235 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 24 SP 3 bf 79 - 82 1.269905332333 1.292666984743 -1.901053105235 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 25 SP 1 bf 83 - 86 1.269905332333 1.292666984743 -1.901053105235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.269905332333 1.292666984743 -1.901053105235 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.560674071903 2.737833137855 -3.125784611958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.560674071903 2.737833137855 -3.125784611958 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.891939160944 4.622600569591 0.069651571897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.891939160944 4.622600569591 0.069651571897 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.894660141244 -4.622574620533 0.066244395679 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.894660141244 -4.622574620533 0.066244395679 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.338200193904 1.454111893887 2.684887030898 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.338200193904 1.454111893887 2.684887030898 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.338200193904 1.454111893887 2.684887030898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.338200193904 1.454111893887 2.684887030898 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.563710875247 2.186036886579 3.174887347977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.563710875247 2.186036886579 3.174887347977 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.617973770717 2.152299528381 4.196390147465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.617973770717 2.152299528381 4.196390147465 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.338784048343 -1.456359258322 2.683745636314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.338784048343 -1.456359258322 2.683745636314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.338784048343 -1.456359258322 2.683745636314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.338784048343 -1.456359258322 2.683745636314 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.562994775685 -2.189427442618 3.172602669082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.562994775685 -2.189427442618 3.172602669082 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.618372397944 -2.155221587425 4.195091905612 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 -2.618372397944 -2.155221587425 4.195091905612 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.877082785597 2.337978293960 -2.816236133035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.877082785597 2.337978293960 -2.816236133035 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -4.878443274540 -2.334125794962 -2.817925548198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -4.878443274540 -2.334125794962 -2.817925548198 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.243278387920 -2.201207930004 -0.353885187362 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.243278387920 -2.201207930004 -0.353885187362 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.243278387920 -2.201207930004 -0.353885187362 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.243278387920 -2.201207930004 -0.353885187362 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.243820632028 2.200931773280 -0.352108844797 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 O20 Shell 58 SP 3 bf 157 - 160 3.243820632028 2.200931773280 -0.352108844797 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 O20 Shell 59 SP 1 bf 161 - 164 3.243820632028 2.200931773280 -0.352108844797 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.243820632028 2.200931773280 -0.352108844797 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.540480838207 -0.000695515962 0.660175870614 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 C21 Shell 62 SP 3 bf 172 - 175 4.540480838207 -0.000695515962 0.660175870614 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 C21 Shell 63 SP 1 bf 176 - 179 4.540480838207 -0.000695515962 0.660175870614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.540480838207 -0.000695515962 0.660175870614 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.486998910563 -0.000648225366 -0.059052005836 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 6.486998910563 -0.000648225366 -0.059052005836 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.335262249374 -0.001515662105 2.723331619346 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 4.335262249374 -0.001515662105 2.723331619346 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 657.4358548464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.38D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.473845382 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to 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= 1.24D-01 1.28D-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= 1.59D-02 4.95D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.89D-10 3.99D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.96D-13 9.80D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.09D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 387 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 -- -19.17127 -19.17125 -10.29406 -10.23413 -10.23345 Alpha occ. eigenvalues -- -10.18513 -10.18510 -10.18080 -10.18060 -10.16755 Alpha occ. eigenvalues -- -10.16715 -1.08853 -0.99897 -0.83394 -0.76152 Alpha occ. eigenvalues -- -0.73605 -0.73374 -0.64293 -0.61254 -0.60358 Alpha occ. eigenvalues -- -0.58571 -0.52938 -0.51105 -0.49529 -0.46957 Alpha occ. eigenvalues -- -0.44278 -0.44237 -0.43555 -0.41202 -0.40480 Alpha occ. eigenvalues -- -0.38846 -0.38170 -0.37149 -0.35506 -0.34761 Alpha occ. eigenvalues -- -0.32628 -0.31689 -0.31488 -0.28335 -0.19884 Alpha occ. eigenvalues -- -0.18151 Alpha virt. eigenvalues -- -0.00847 0.02553 0.07972 0.10708 0.11199 Alpha virt. eigenvalues -- 0.12132 0.12202 0.12989 0.13709 0.14728 Alpha virt. eigenvalues -- 0.16291 0.16713 0.17436 0.19179 0.19289 Alpha virt. eigenvalues -- 0.20258 0.22626 0.23655 0.24872 0.25091 Alpha virt. eigenvalues -- 0.29803 0.33142 0.33307 0.37543 0.44273 Alpha virt. eigenvalues -- 0.46734 0.48799 0.49772 0.51138 0.53202 Alpha virt. eigenvalues -- 0.54305 0.54475 0.55406 0.55843 0.57928 Alpha virt. eigenvalues -- 0.60202 0.61813 0.65021 0.65905 0.67327 Alpha virt. eigenvalues -- 0.69731 0.71187 0.71510 0.75046 0.75785 Alpha virt. eigenvalues -- 0.77459 0.80555 0.80592 0.81565 0.83437 Alpha virt. eigenvalues -- 0.85105 0.85447 0.85983 0.87999 0.88480 Alpha virt. eigenvalues -- 0.89208 0.89392 0.89795 0.91029 0.93124 Alpha virt. eigenvalues -- 0.94699 0.95261 0.99142 1.02823 1.02981 Alpha virt. eigenvalues -- 1.04713 1.08331 1.10391 1.13517 1.16715 Alpha virt. eigenvalues -- 1.17026 1.21480 1.24097 1.27002 1.29161 Alpha virt. eigenvalues -- 1.37176 1.38566 1.40019 1.42113 1.43752 Alpha virt. eigenvalues -- 1.48095 1.48153 1.52201 1.52691 1.59345 Alpha virt. eigenvalues -- 1.63812 1.67233 1.69474 1.72836 1.77576 Alpha virt. eigenvalues -- 1.78382 1.79170 1.86719 1.87343 1.88603 Alpha virt. eigenvalues -- 1.92561 1.93104 1.94596 1.97996 1.98295 Alpha virt. eigenvalues -- 2.00707 2.02153 2.02304 2.04805 2.11195 Alpha virt. eigenvalues -- 2.12559 2.13135 2.18145 2.19484 2.23906 Alpha virt. eigenvalues -- 2.25211 2.25237 2.28111 2.31276 2.33814 Alpha virt. eigenvalues -- 2.37458 2.40929 2.43015 2.44141 2.46369 Alpha virt. eigenvalues -- 2.47351 2.52310 2.54125 2.60354 2.65957 Alpha virt. eigenvalues -- 2.66461 2.68693 2.69572 2.71530 2.73270 Alpha virt. eigenvalues -- 2.75987 2.84966 2.85711 2.89303 2.96161 Alpha virt. eigenvalues -- 3.13024 3.17610 4.01734 4.13920 4.14784 Alpha virt. eigenvalues -- 4.23823 4.27619 4.37046 4.40539 4.45504 Alpha virt. eigenvalues -- 4.48580 4.66883 4.89406 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17127 -19.17125 -10.29406 -10.23413 -10.23345 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00005 2 2S 0.00012 -0.00002 -0.00007 -0.00015 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00001 0.00002 -0.00005 -0.00003 0.00000 5 2PZ -0.00003 -0.00001 0.00001 0.00002 -0.00001 6 3S -0.00146 0.00030 0.00034 0.00040 -0.00113 7 3PX -0.00056 0.00016 0.00028 0.00004 -0.00061 8 3PY -0.00011 0.00022 0.00021 -0.00007 -0.00018 9 3PZ -0.00041 0.00015 0.00021 -0.00008 -0.00079 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00000 11 4YY 0.00001 0.00000 -0.00003 -0.00007 -0.00005 12 4ZZ 0.00003 0.00000 -0.00003 -0.00010 -0.00005 13 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 14 4XZ -0.00003 0.00000 0.00001 -0.00001 0.00000 15 4YZ 0.00001 0.00000 0.00001 -0.00006 -0.00007 16 2 C 1S -0.00003 0.00000 0.00005 -0.00011 -0.00026 17 2S -0.00018 0.00001 0.00014 -0.00042 -0.00096 18 2PX 0.00004 0.00002 0.00004 -0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00006 -0.00008 -0.00014 20 2PZ 0.00001 0.00001 0.00001 -0.00004 -0.00012 21 3S 0.00156 -0.00030 -0.00095 0.00149 0.00432 22 3PX -0.00016 -0.00010 -0.00019 0.00080 0.00076 23 3PY 0.00072 -0.00016 -0.00075 0.00032 0.00152 24 3PZ -0.00024 -0.00017 -0.00026 -0.00004 -0.00014 25 4XX 0.00003 0.00000 0.00005 -0.00003 -0.00013 26 4YY -0.00001 -0.00001 0.00004 -0.00019 -0.00029 27 4ZZ -0.00001 0.00001 0.00005 -0.00011 -0.00021 28 4XY -0.00001 -0.00001 -0.00003 0.00007 0.00012 29 4XZ 0.00002 -0.00001 -0.00003 -0.00010 -0.00013 30 4YZ -0.00001 -0.00001 -0.00001 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00003 0.00005 -0.00011 0.00026 32 2S 0.00006 -0.00017 0.00014 -0.00043 0.00096 33 2PX 0.00001 0.00004 0.00004 -0.00007 0.00005 34 2PY 0.00001 0.00001 -0.00006 0.00008 -0.00014 35 2PZ 0.00000 0.00001 0.00001 -0.00004 0.00012 36 3S -0.00076 0.00140 -0.00096 0.00156 -0.00430 37 3PX -0.00005 -0.00018 -0.00019 0.00082 -0.00075 38 3PY 0.00037 -0.00064 0.00075 -0.00035 0.00151 39 3PZ -0.00009 -0.00028 -0.00026 -0.00004 0.00014 40 4XX -0.00001 0.00003 0.00005 -0.00003 0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00019 0.00028 42 4ZZ 0.00001 0.00000 0.00005 -0.00011 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00007 0.00012 44 4XZ -0.00002 0.00002 -0.00003 -0.00010 0.00013 45 4YZ 0.00001 0.00001 0.00001 0.00004 -0.00007 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00005 47 2S -0.00005 0.00011 -0.00007 -0.00015 0.00010 48 2PX 0.00000 -0.00001 -0.00001 -0.00006 0.00004 49 2PY -0.00001 -0.00001 0.00005 0.00003 0.00000 50 2PZ 0.00000 -0.00003 0.00001 0.00002 0.00001 51 3S 0.00072 -0.00130 0.00034 0.00038 0.00113 52 3PX 0.00032 -0.00049 0.00028 0.00003 0.00061 53 3PY -0.00025 0.00003 -0.00021 0.00008 -0.00018 54 3PZ 0.00027 -0.00034 0.00021 -0.00009 0.00079 55 4XX -0.00001 0.00000 -0.00001 -0.00003 0.00000 56 4YY 0.00000 0.00001 -0.00003 -0.00007 0.00005 57 4ZZ -0.00001 0.00003 -0.00003 -0.00010 0.00005 58 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 59 4XZ 0.00001 -0.00003 0.00001 -0.00001 0.00000 60 4YZ 0.00001 -0.00001 -0.00001 0.00006 -0.00007 61 5 C 1S 0.00001 0.00000 -0.00012 0.69620 0.70818 62 2S 0.00024 0.00012 -0.00040 0.03439 0.03623 63 2PX 0.00024 -0.00001 0.00001 0.00030 0.00029 64 2PY -0.00015 -0.00005 -0.00014 -0.00024 0.00017 65 2PZ 0.00020 0.00001 0.00001 0.00064 0.00076 66 3S -0.00211 -0.00026 0.00082 -0.00717 -0.02148 67 3PX -0.00099 0.00025 0.00070 0.00009 -0.00074 68 3PY 0.00079 0.00013 0.00058 0.00063 -0.00598 69 3PZ -0.00092 0.00024 0.00072 -0.00105 -0.00404 70 4XX 0.00014 -0.00001 0.00006 -0.00638 -0.00618 71 4YY 0.00012 -0.00009 -0.00003 -0.00634 -0.00585 72 4ZZ 0.00008 -0.00002 -0.00004 -0.00638 -0.00615 73 4XY -0.00009 -0.00004 0.00004 -0.00006 0.00009 74 4XZ 0.00009 -0.00001 0.00016 0.00015 0.00014 75 4YZ -0.00007 -0.00004 0.00000 0.00009 0.00001 76 6 H 1S 0.00011 0.00008 0.00006 -0.00023 -0.00019 77 2S 0.00007 0.00013 0.00042 0.00134 0.00001 78 7 C 1S 0.00000 0.00001 -0.00012 0.70778 -0.69660 79 2S 0.00004 0.00027 -0.00040 0.03499 -0.03565 80 2PX -0.00008 0.00023 0.00001 0.00031 -0.00028 81 2PY 0.00000 0.00015 0.00014 0.00024 0.00018 82 2PZ -0.00005 0.00019 0.00001 0.00066 -0.00075 83 3S 0.00039 -0.00209 0.00082 -0.00753 0.02136 84 3PX 0.00054 -0.00087 0.00070 0.00008 0.00074 85 3PY 0.00011 -0.00079 -0.00058 -0.00053 -0.00599 86 3PZ 0.00051 -0.00081 0.00072 -0.00112 0.00401 87 4XX -0.00005 0.00013 0.00006 -0.00648 0.00608 88 4YY -0.00012 0.00008 -0.00003 -0.00644 0.00575 89 4ZZ -0.00004 0.00007 -0.00004 -0.00648 0.00604 90 4XY 0.00001 0.00010 -0.00004 0.00006 0.00009 91 4XZ -0.00004 0.00008 0.00016 0.00016 -0.00013 92 4YZ 0.00002 0.00008 0.00000 -0.00009 0.00001 93 8 H 1S 0.00005 0.00013 0.00006 -0.00024 0.00019 94 2S 0.00010 0.00011 0.00042 0.00134 0.00001 95 9 H 1S 0.00000 0.00001 -0.00001 -0.00006 0.00008 96 2S -0.00008 0.00013 -0.00027 -0.00012 0.00001 97 10 H 1S 0.00001 0.00000 -0.00001 -0.00006 -0.00008 98 2S 0.00014 -0.00003 -0.00027 -0.00013 -0.00001 99 11 C 1S -0.00002 0.00001 -0.00003 -0.00013 0.00017 100 2S -0.00008 0.00001 -0.00005 -0.00019 0.00039 101 2PX -0.00003 0.00003 -0.00007 -0.00015 0.00015 102 2PY 0.00001 -0.00001 0.00006 0.00006 0.00002 103 2PZ 0.00002 -0.00005 0.00002 0.00023 -0.00029 104 3S 0.00074 -0.00018 0.00048 -0.00003 -0.00071 105 3PX 0.00004 0.00014 0.00002 0.00071 -0.00169 106 3PY -0.00025 0.00032 -0.00007 -0.00023 0.00100 107 3PZ -0.00043 0.00053 -0.00047 -0.00042 0.00074 108 4XX -0.00003 0.00004 -0.00004 -0.00009 0.00012 109 4YY -0.00001 0.00001 -0.00003 -0.00012 0.00012 110 4ZZ -0.00002 -0.00001 0.00000 -0.00012 0.00017 111 4XY -0.00001 0.00000 0.00002 0.00002 0.00006 112 4XZ 0.00002 -0.00003 0.00003 -0.00001 0.00000 113 4YZ 0.00001 0.00000 -0.00002 -0.00005 -0.00004 114 12 H 1S -0.00007 0.00009 -0.00007 -0.00006 0.00020 115 2S 0.00011 -0.00056 0.00018 -0.00040 0.00043 116 13 H 1S 0.00001 -0.00004 0.00002 0.00006 -0.00014 117 2S 0.00012 -0.00015 0.00015 0.00057 -0.00091 118 14 C 1S 0.00001 -0.00002 -0.00002 -0.00013 -0.00017 119 2S 0.00004 -0.00008 -0.00005 -0.00018 -0.00039 120 2PX 0.00004 -0.00002 -0.00007 -0.00014 -0.00015 121 2PY 0.00001 0.00000 -0.00006 -0.00006 0.00002 122 2PZ -0.00006 0.00000 0.00002 0.00022 0.00030 123 3S -0.00040 0.00065 0.00048 -0.00004 0.00071 124 3PX 0.00012 0.00008 0.00002 0.00068 0.00170 125 3PY -0.00038 0.00014 0.00007 0.00021 0.00100 126 3PZ 0.00063 -0.00025 -0.00047 -0.00041 -0.00075 127 4XX 0.00005 -0.00002 -0.00004 -0.00009 -0.00012 128 4YY 0.00001 -0.00001 -0.00003 -0.00012 -0.00012 129 4ZZ 0.00000 -0.00002 0.00000 -0.00012 -0.00018 130 4XY 0.00000 0.00001 -0.00002 -0.00002 0.00006 131 4XZ -0.00004 0.00001 0.00003 -0.00001 0.00000 132 4YZ 0.00000 -0.00001 0.00002 0.00005 -0.00004 133 15 H 1S 0.00011 -0.00003 -0.00007 -0.00005 -0.00020 134 2S -0.00057 -0.00007 0.00018 -0.00040 -0.00044 135 16 H 1S -0.00004 0.00000 0.00002 0.00006 0.00014 136 2S -0.00018 0.00007 0.00015 0.00056 0.00092 137 17 H 1S 0.00001 0.00002 0.00002 0.00002 0.00003 138 2S 0.00010 -0.00008 0.00011 -0.00020 0.00033 139 18 H 1S 0.00002 0.00002 0.00002 0.00002 -0.00003 140 2S -0.00011 0.00007 0.00011 -0.00019 -0.00033 141 19 O 1S 0.98115 0.15110 -0.00008 -0.00004 -0.00015 142 2S 0.02540 0.00398 -0.00006 0.00002 -0.00043 143 2PX -0.00017 -0.00002 -0.00008 0.00008 0.00003 144 2PY 0.00086 0.00012 0.00000 0.00004 -0.00003 145 2PZ -0.00016 -0.00001 -0.00005 0.00004 0.00002 146 3S 0.01293 0.00179 0.00164 0.00048 0.00428 147 3PX -0.00041 0.00004 0.00057 -0.00044 -0.00073 148 3PY 0.00033 0.00013 -0.00014 -0.00054 0.00053 149 3PZ -0.00015 -0.00001 0.00042 -0.00009 -0.00014 150 4XX -0.00812 -0.00122 -0.00016 -0.00016 -0.00035 151 4YY -0.00820 -0.00129 -0.00050 -0.00005 -0.00041 152 4ZZ -0.00812 -0.00121 -0.00006 -0.00012 -0.00040 153 4XY -0.00002 0.00001 -0.00019 0.00005 0.00014 154 4XZ -0.00004 -0.00003 -0.00018 -0.00030 -0.00035 155 4YZ -0.00001 0.00000 -0.00015 0.00008 0.00012 156 20 O 1S -0.15108 0.98115 -0.00008 -0.00004 0.00015 157 2S -0.00384 0.02542 -0.00006 0.00001 0.00043 158 2PX 0.00003 -0.00017 -0.00008 0.00008 -0.00003 159 2PY 0.00014 -0.00085 0.00000 -0.00004 -0.00003 160 2PZ 0.00004 -0.00016 -0.00005 0.00005 -0.00002 161 3S -0.00218 0.01287 0.00164 0.00055 -0.00427 162 3PX 0.00016 -0.00038 0.00057 -0.00046 0.00072 163 3PY -0.00002 -0.00036 0.00014 0.00053 0.00054 164 3PZ 0.00003 -0.00015 0.00042 -0.00009 0.00014 165 4XX 0.00128 -0.00811 -0.00016 -0.00017 0.00035 166 4YY 0.00124 -0.00821 -0.00050 -0.00005 0.00041 167 4ZZ 0.00129 -0.00811 -0.00006 -0.00013 0.00039 168 4XY -0.00001 0.00001 0.00019 -0.00005 0.00013 169 4XZ -0.00001 -0.00005 -0.00018 -0.00030 0.00035 170 4YZ 0.00000 0.00001 0.00015 -0.00009 0.00012 171 21 C 1S 0.00001 0.00002 0.99307 0.00000 0.00000 172 2S 0.00015 0.00021 0.04853 -0.00057 0.00000 173 2PX -0.00010 -0.00014 -0.00077 -0.00008 0.00000 174 2PY -0.00031 0.00023 0.00000 0.00000 0.00012 175 2PZ -0.00010 -0.00013 -0.00052 -0.00004 0.00000 176 3S -0.00162 -0.00221 -0.01399 0.00243 0.00002 177 3PX 0.00029 0.00040 0.00083 -0.00107 -0.00001 178 3PY 0.00083 -0.00061 0.00000 0.00000 0.00013 179 3PZ 0.00026 0.00035 0.00034 -0.00095 -0.00001 180 4XX 0.00008 0.00011 -0.00870 0.00010 0.00000 181 4YY 0.00026 0.00035 -0.00879 -0.00001 0.00000 182 4ZZ 0.00006 0.00009 -0.00871 -0.00003 0.00000 183 4XY 0.00015 -0.00011 0.00000 0.00000 0.00000 184 4XZ 0.00007 0.00009 -0.00003 0.00022 0.00000 185 4YZ 0.00014 -0.00010 0.00000 0.00000 0.00002 186 22 H 1S 0.00010 0.00014 -0.00017 -0.00012 0.00000 187 2S 0.00007 0.00010 0.00251 -0.00003 0.00000 188 23 H 1S 0.00007 0.00009 -0.00009 -0.00008 0.00000 189 2S 0.00013 0.00018 0.00264 0.00006 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18513 -10.18510 -10.18080 -10.18060 -10.16755 1 1 C 1S -0.00977 0.01742 -0.00080 -0.00065 0.71207 2 2S -0.00008 0.00031 -0.00020 -0.00013 0.03550 3 2PX -0.00005 -0.00010 -0.00004 -0.00006 0.00028 4 2PY -0.00013 0.00010 -0.00006 0.00003 -0.00013 5 2PZ 0.00009 -0.00022 -0.00009 -0.00006 0.00000 6 3S -0.01022 0.00634 0.00057 -0.00080 -0.00828 7 3PX -0.00383 0.00235 0.00026 0.00006 -0.00107 8 3PY -0.00100 -0.00013 -0.00016 -0.00069 0.00062 9 3PZ -0.00447 0.00256 0.00026 -0.00019 -0.00055 10 4XX 0.00015 -0.00027 -0.00007 -0.00002 -0.00678 11 4YY 0.00022 -0.00030 0.00000 -0.00001 -0.00689 12 4ZZ 0.00017 -0.00032 -0.00002 0.00000 -0.00668 13 4XY -0.00003 0.00012 -0.00007 -0.00004 -0.00002 14 4XZ 0.00001 -0.00001 0.00005 0.00003 0.00014 15 4YZ -0.00007 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0.53319 96 2S 0.33906 97 10 H 1S 0.53320 98 2S 0.33908 99 11 C 1S 1.99222 100 2S 0.68069 101 2PX 0.71989 102 2PY 0.69038 103 2PZ 0.69630 104 3S 0.58811 105 3PX 0.33910 106 3PY 0.26246 107 3PZ 0.28921 108 4XX 0.00485 109 4YY -0.00227 110 4ZZ -0.00033 111 4XY 0.00713 112 4XZ 0.00914 113 4YZ 0.00777 114 12 H 1S 0.52672 115 2S 0.32452 116 13 H 1S 0.52540 117 2S 0.32953 118 14 C 1S 1.99222 119 2S 0.68069 120 2PX 0.71989 121 2PY 0.69038 122 2PZ 0.69630 123 3S 0.58812 124 3PX 0.33910 125 3PY 0.26252 126 3PZ 0.28918 127 4XX 0.00485 128 4YY -0.00227 129 4ZZ -0.00033 130 4XY 0.00714 131 4XZ 0.00914 132 4YZ 0.00777 133 15 H 1S 0.52671 134 2S 0.32452 135 16 H 1S 0.52540 136 2S 0.32953 137 17 H 1S 0.53359 138 2S 0.35147 139 18 H 1S 0.53358 140 2S 0.35147 141 19 O 1S 1.99238 142 2S 0.89970 143 2PX 0.93321 144 2PY 0.94929 145 2PZ 1.01318 146 3S 1.02459 147 3PX 0.52337 148 3PY 0.56600 149 3PZ 0.58365 150 4XX 0.00058 151 4YY -0.00154 152 4ZZ -0.00641 153 4XY 0.00766 154 4XZ 0.00387 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89970 158 2PX 0.93322 159 2PY 0.94921 160 2PZ 1.01326 161 3S 1.02461 162 3PX 0.52338 163 3PY 0.56593 164 3PZ 0.58372 165 4XX 0.00058 166 4YY -0.00153 167 4ZZ -0.00641 168 4XY 0.00765 169 4XZ 0.00387 170 4YZ 0.00627 171 21 C 1S 1.99200 172 2S 0.71309 173 2PX 0.70337 174 2PY 0.51746 175 2PZ 0.73727 176 3S 0.47507 177 3PX 0.23215 178 3PY 0.10760 179 3PZ 0.25376 180 4XX 0.01147 181 4YY 0.00098 182 4ZZ 0.01389 183 4XY 0.01842 184 4XZ 0.00820 185 4YZ 0.01537 186 22 H 1S 0.53863 187 2S 0.30636 188 23 H 1S 0.53888 189 2S 0.30993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914408 0.579019 -0.040010 0.491420 -0.031286 -0.006561 2 C 0.579019 5.012898 -0.026485 -0.040029 0.081980 -0.019443 3 C -0.040010 -0.026485 5.013018 0.578928 -0.011542 0.000949 4 C 0.491420 -0.040029 0.578928 4.914615 -0.028608 0.001491 5 C -0.031286 0.081980 -0.011542 -0.028608 4.943869 0.385833 6 H -0.006561 -0.019443 0.000949 0.001491 0.385833 0.530734 7 C -0.028574 -0.011533 0.082035 -0.031373 0.522482 -0.038860 8 H 0.001488 0.000950 -0.019491 -0.006569 -0.038853 0.000080 9 H 0.006783 0.000158 0.363522 -0.043675 0.001488 -0.000029 10 H -0.043675 0.363523 0.000157 0.006782 -0.009104 -0.001389 11 C -0.031514 -0.032802 0.375993 -0.021968 -0.014798 0.000343 12 H 0.001180 0.001577 -0.032883 0.003135 0.000631 -0.000053 13 H 0.001766 0.002271 -0.038918 -0.005643 0.000330 0.000002 14 C -0.021977 0.376006 -0.032793 -0.031515 -0.005471 0.000302 15 H 0.003131 -0.032883 0.001574 0.001181 -0.012742 0.000614 16 H -0.005638 -0.038919 0.002274 0.001764 0.002032 -0.000070 17 H -0.050523 0.006279 -0.054447 0.368352 0.000009 -0.000028 18 H 0.368347 -0.054443 0.006279 -0.050529 0.000261 0.000894 19 O 0.000853 -0.011120 -0.000368 0.000770 0.208286 -0.038150 20 O 0.000769 -0.000366 -0.011132 0.000857 -0.034063 0.002508 21 C -0.000098 -0.000119 -0.000119 -0.000098 -0.051701 0.005892 22 H 0.000010 -0.000073 -0.000073 0.000010 0.003446 0.000046 23 H -0.000049 0.000522 0.000523 -0.000049 0.005547 -0.000315 7 8 9 10 11 12 1 C -0.028574 0.001488 0.006783 -0.043675 -0.031514 0.001180 2 C -0.011533 0.000950 0.000158 0.363523 -0.032802 0.001577 3 C 0.082035 -0.019491 0.363522 0.000157 0.375993 -0.032883 4 C -0.031373 -0.006569 -0.043675 0.006782 -0.021968 0.003135 5 C 0.522482 -0.038853 0.001488 -0.009104 -0.014798 0.000631 6 H -0.038860 0.000080 -0.000029 -0.001389 0.000343 -0.000053 7 C 4.943944 0.385844 -0.009120 0.001483 -0.005489 -0.012729 8 H 0.385844 0.530779 -0.001398 -0.000029 0.000309 0.000615 9 H -0.009120 -0.001398 0.610484 0.000003 -0.052348 -0.000890 10 H 0.001483 -0.000029 0.000003 0.610490 0.005261 -0.000173 11 C -0.005489 0.000309 -0.052348 0.005261 5.065181 0.351498 12 H -0.012729 0.000615 -0.000890 -0.000173 0.351498 0.603499 13 H 0.002034 -0.000070 -0.000529 -0.000124 0.372652 -0.040303 14 C -0.014780 0.000343 0.005261 -0.052353 0.337862 -0.030644 15 H 0.000631 -0.000053 -0.000173 -0.000890 -0.030639 -0.013372 16 H 0.000329 0.000002 -0.000124 -0.000529 -0.032534 0.004542 17 H 0.000260 0.000895 -0.007786 -0.000146 0.005798 -0.000189 18 H 0.000010 -0.000028 -0.000146 -0.007786 -0.000133 0.000016 19 O -0.034068 0.002508 -0.000016 0.000833 0.000492 0.000349 20 O 0.208253 -0.038154 0.000835 -0.000015 -0.009513 0.017649 21 C -0.051708 0.005891 -0.000054 -0.000054 -0.000145 -0.000294 22 H 0.003449 0.000046 0.000000 0.000000 0.000052 0.000365 23 H 0.005544 -0.000316 0.000010 0.000010 0.001098 -0.002282 13 14 15 16 17 18 1 C 0.001766 -0.021977 0.003131 -0.005638 -0.050523 0.368347 2 C 0.002271 0.376006 -0.032883 -0.038919 0.006279 -0.054443 3 C -0.038918 -0.032793 0.001574 0.002274 -0.054447 0.006279 4 C -0.005643 -0.031515 0.001181 0.001764 0.368352 -0.050529 5 C 0.000330 -0.005471 -0.012742 0.002032 0.000009 0.000261 6 H 0.000002 0.000302 0.000614 -0.000070 -0.000028 0.000894 7 C 0.002034 -0.014780 0.000631 0.000329 0.000260 0.000010 8 H -0.000070 0.000343 -0.000053 0.000002 0.000895 -0.000028 9 H -0.000529 0.005261 -0.000173 -0.000124 -0.007786 -0.000146 10 H -0.000124 -0.052353 -0.000890 -0.000529 -0.000146 -0.007786 11 C 0.372652 0.337862 -0.030639 -0.032534 0.005798 -0.000133 12 H -0.040303 -0.030644 -0.013372 0.004542 -0.000189 0.000016 13 H 0.602895 -0.032529 0.004542 -0.013480 -0.000096 0.000005 14 C -0.032529 5.065194 0.351490 0.372652 -0.000133 0.005799 15 H 0.004542 0.351490 0.603498 -0.040308 0.000016 -0.000189 16 H -0.013480 0.372652 -0.040308 0.602908 0.000005 -0.000096 17 H -0.000096 -0.000133 0.000016 0.000005 0.623834 -0.007023 18 H 0.000005 0.005799 -0.000189 -0.000096 -0.007023 0.623835 19 O -0.000034 -0.009518 0.017660 0.000177 0.000002 -0.000021 20 O 0.000177 0.000488 0.000350 -0.000034 -0.000021 0.000002 21 C -0.000048 -0.000146 -0.000294 -0.000048 -0.000001 -0.000001 22 H -0.000002 0.000051 0.000365 -0.000002 0.000000 0.000000 23 H 0.000025 0.001100 -0.002283 0.000024 0.000000 0.000000 19 20 21 22 23 1 C 0.000853 0.000769 -0.000098 0.000010 -0.000049 2 C -0.011120 -0.000366 -0.000119 -0.000073 0.000522 3 C -0.000368 -0.011132 -0.000119 -0.000073 0.000523 4 C 0.000770 0.000857 -0.000098 0.000010 -0.000049 5 C 0.208286 -0.034063 -0.051701 0.003446 0.005547 6 H -0.038150 0.002508 0.005892 0.000046 -0.000315 7 C -0.034068 0.208253 -0.051708 0.003449 0.005544 8 H 0.002508 -0.038154 0.005891 0.000046 -0.000316 9 H -0.000016 0.000835 -0.000054 0.000000 0.000010 10 H 0.000833 -0.000015 -0.000054 0.000000 0.000010 11 C 0.000492 -0.009513 -0.000145 0.000052 0.001098 12 H 0.000349 0.017649 -0.000294 0.000365 -0.002282 13 H -0.000034 0.000177 -0.000048 -0.000002 0.000025 14 C -0.009518 0.000488 -0.000146 0.000051 0.001100 15 H 0.017660 0.000350 -0.000294 0.000365 -0.002283 16 H 0.000177 -0.000034 -0.000048 -0.000002 0.000024 17 H 0.000002 -0.000021 -0.000001 0.000000 0.000000 18 H -0.000021 0.000002 -0.000001 0.000000 0.000000 19 O 8.236668 -0.040397 0.246048 -0.039100 -0.046043 20 O -0.040397 8.236730 0.246060 -0.039101 -0.046047 21 C 0.246048 0.246060 4.677909 0.364478 0.358756 22 H -0.039100 -0.039101 0.364478 0.613096 -0.062076 23 H -0.046043 -0.046047 0.358756 -0.062076 0.635107 Mulliken charges: 1 1 C -0.109269 2 C -0.156968 3 C -0.156991 4 C -0.109249 5 C 0.081976 6 H 0.175209 7 C 0.081936 8 H 0.175210 9 H 0.127745 10 H 0.127725 11 C -0.284658 12 H 0.148759 13 H 0.145077 14 C -0.284690 15 H 0.148773 16 H 0.145071 17 H 0.114942 18 H 0.114950 19 O -0.495810 20 O -0.495835 21 C 0.199892 22 H 0.155011 23 H 0.151194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005681 2 C -0.029243 3 C -0.029246 4 C 0.005693 5 C 0.257185 7 C 0.257147 11 C 0.009178 14 C 0.009154 19 O -0.495810 20 O -0.495835 21 C 0.506097 APT charges: 1 1 C -0.447741 2 C -0.629171 3 C -0.629171 4 C -0.447795 5 C -0.344830 6 H 0.504066 7 C -0.344879 8 H 0.504138 9 H 0.457685 10 H 0.457739 11 C -0.859412 12 H 0.327014 13 H 0.549868 14 C -0.859416 15 H 0.326977 16 H 0.549886 17 H 0.580625 18 H 0.580660 19 O -0.344702 20 O -0.344749 21 C -0.544392 22 H 0.628419 23 H 0.329182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.132919 2 C -0.171433 3 C -0.171486 4 C 0.132830 5 C 0.159236 7 C 0.159259 11 C 0.017471 14 C 0.017447 19 O -0.344702 20 O -0.344749 21 C 0.413208 Electronic spatial extent (au): = 1411.2788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3110 Y= 0.0000 Z= -0.1409 Tot= 0.3414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0861 YY= -65.8767 ZZ= -61.7923 XY= -0.0007 XZ= 3.0794 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5011 YY= -1.2917 ZZ= 2.7927 XY= -0.0007 XZ= 3.0794 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.1101 YYY= 0.0070 ZZZ= -1.6304 XYY= -4.7706 XXY= -0.0078 XXZ= 1.3545 XZZ= 2.5930 YZZ= -0.0023 YYZ= -5.1545 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -955.7238 YYYY= -456.8635 ZZZZ= -404.8985 XXXY= -0.0160 XXXZ= 21.1106 YYYX= 0.0065 YYYZ= -0.0044 ZZZX= 2.6707 ZZZY= 0.0099 XXYY= -261.3971 XXZZ= -219.3931 YYZZ= -137.9382 XXYZ= -0.0110 YYXZ= 3.5519 ZZXY= 0.0017 N-N= 6.574358548464D+02 E-N=-2.480021546703D+03 KE= 4.959302841001D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171267 29.026905 2 O -19.171255 29.026980 3 O -10.294056 15.889683 4 O -10.234131 15.879574 5 O -10.233454 15.892660 6 O -10.185127 15.888511 7 O -10.185103 15.883565 8 O -10.180796 15.882723 9 O -10.180598 15.889526 10 O -10.167547 15.876902 11 O -10.167151 15.885430 12 O -1.088533 2.284125 13 O -0.998970 2.772074 14 O -0.833937 1.405215 15 O -0.761517 1.705830 16 O -0.736048 1.536158 17 O -0.733736 1.486904 18 O -0.642928 1.921439 19 O -0.612541 1.550753 20 O -0.603576 1.606652 21 O -0.585709 1.384969 22 O -0.529384 1.266407 23 O -0.511047 1.110561 24 O -0.495292 1.010495 25 O -0.469573 1.351323 26 O -0.442782 1.007432 27 O -0.442374 1.618251 28 O -0.435549 1.714572 29 O -0.412025 1.400307 30 O -0.404803 1.221641 31 O -0.388465 1.917711 32 O -0.381697 1.244825 33 O -0.371487 1.400804 34 O -0.355057 1.324634 35 O -0.347612 2.497790 36 O -0.326280 1.436101 37 O -0.316886 1.383600 38 O -0.314883 1.852162 39 O -0.283351 1.410874 40 O -0.198845 1.290934 41 O -0.181506 1.828142 42 V -0.008473 1.420491 43 V 0.025530 1.627090 44 V 0.079716 0.952879 45 V 0.107083 1.039130 46 V 0.111994 1.982981 47 V 0.121318 1.555208 48 V 0.122021 0.969409 49 V 0.129890 1.416876 50 V 0.137088 1.200380 51 V 0.147277 1.220882 52 V 0.162910 1.813278 53 V 0.167135 1.792840 54 V 0.174356 1.320604 55 V 0.191795 1.263516 56 V 0.192887 1.898631 57 V 0.202583 1.263707 58 V 0.226257 1.269539 59 V 0.236548 1.190319 60 V 0.248724 1.433271 61 V 0.250908 1.449328 62 V 0.298026 1.715516 63 V 0.331422 1.452153 64 V 0.333065 2.011286 65 V 0.375433 2.406529 66 V 0.442732 2.019626 67 V 0.467337 1.788000 68 V 0.487986 1.604411 69 V 0.497722 1.819048 70 V 0.511385 2.161860 71 V 0.532018 1.926266 72 V 0.543050 2.479322 73 V 0.544746 2.054001 74 V 0.554063 1.842645 75 V 0.558427 2.181240 76 V 0.579278 2.046374 77 V 0.602019 2.330986 78 V 0.618129 2.052338 79 V 0.650205 2.505024 80 V 0.659050 2.022788 81 V 0.673273 2.471714 82 V 0.697314 2.452657 83 V 0.711872 2.305973 84 V 0.715103 2.499027 85 V 0.750457 2.551582 86 V 0.757852 2.609879 87 V 0.774593 2.231937 88 V 0.805547 2.558124 89 V 0.805919 2.478697 90 V 0.815653 2.583968 91 V 0.834371 2.465492 92 V 0.851055 2.760286 93 V 0.854469 2.368032 94 V 0.859833 2.748539 95 V 0.879993 2.612599 96 V 0.884801 2.682740 97 V 0.892078 2.468721 98 V 0.893915 2.859372 99 V 0.897948 2.564753 100 V 0.910287 2.687500 101 V 0.931242 2.657392 102 V 0.946994 2.561184 103 V 0.952607 2.686181 104 V 0.991423 2.290896 105 V 1.028229 2.854572 106 V 1.029813 2.508753 107 V 1.047132 2.225694 108 V 1.083308 3.152286 109 V 1.103908 2.876229 110 V 1.135171 2.494061 111 V 1.167151 3.095595 112 V 1.170262 2.644196 113 V 1.214797 2.553722 114 V 1.240968 2.429647 115 V 1.270020 2.586247 116 V 1.291614 2.564723 117 V 1.371763 2.721797 118 V 1.385660 2.721111 119 V 1.400190 2.540972 120 V 1.421135 2.567221 121 V 1.437520 2.630523 122 V 1.480948 2.828254 123 V 1.481529 2.629354 124 V 1.522009 2.771705 125 V 1.526908 2.733178 126 V 1.593449 2.738744 127 V 1.638120 2.771589 128 V 1.672326 2.869499 129 V 1.694740 2.902307 130 V 1.728363 2.928208 131 V 1.775758 3.051620 132 V 1.783820 3.052144 133 V 1.791696 2.985037 134 V 1.867186 3.094155 135 V 1.873433 3.280824 136 V 1.886027 3.173795 137 V 1.925607 3.872530 138 V 1.931040 3.422165 139 V 1.945961 3.429022 140 V 1.979963 3.442852 141 V 1.982951 3.386922 142 V 2.007066 3.408943 143 V 2.021526 3.505902 144 V 2.023036 3.446799 145 V 2.048054 3.778646 146 V 2.111950 3.526414 147 V 2.125593 3.634435 148 V 2.131349 3.531312 149 V 2.181454 3.671975 150 V 2.194838 3.490448 151 V 2.239056 3.509896 152 V 2.252106 3.497918 153 V 2.252367 3.621479 154 V 2.281115 3.508544 155 V 2.312760 3.931060 156 V 2.338143 3.607076 157 V 2.374577 3.751318 158 V 2.409287 3.713841 159 V 2.430152 3.921361 160 V 2.441410 3.889913 161 V 2.463688 3.878676 162 V 2.473506 3.879964 163 V 2.523096 3.932007 164 V 2.541245 3.956039 165 V 2.603536 4.312663 166 V 2.659566 4.528597 167 V 2.664606 4.245312 168 V 2.686934 4.193338 169 V 2.695719 4.338303 170 V 2.715302 4.403865 171 V 2.732697 4.270800 172 V 2.759874 4.365208 173 V 2.849657 4.570736 174 V 2.857109 4.623463 175 V 2.893025 4.602695 176 V 2.961611 4.815474 177 V 3.130239 4.877014 178 V 3.176098 4.904731 179 V 4.017336 10.839979 180 V 4.139202 10.744761 181 V 4.147842 10.156155 182 V 4.238227 10.334029 183 V 4.276191 10.289292 184 V 4.370455 10.551044 185 V 4.405393 10.363578 186 V 4.455039 10.375384 187 V 4.485801 10.406670 188 V 4.668827 10.783432 189 V 4.894055 11.674447 Total kinetic energy from orbitals= 4.959302841001D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 181.796 -0.010 179.137 12.035 0.009 128.640 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 -0.019962534 0.024326630 -0.000457115 2 6 0.003673691 -0.007883676 0.006699063 3 6 0.003666355 0.007878340 0.006707805 4 6 -0.019990182 -0.024308234 -0.000468099 5 6 0.020074747 -0.010621135 0.008428487 6 1 0.003534233 0.005682582 -0.009305619 7 6 0.020075558 0.010605073 0.008433783 8 1 0.003536462 -0.005681816 -0.009307311 9 1 -0.004205650 -0.000197531 -0.000819787 10 1 -0.004202259 0.000195600 -0.000821968 11 6 0.001477702 0.008637495 0.012901617 12 1 -0.009272187 -0.000174876 -0.002702966 13 1 0.004605392 -0.001679262 -0.005033473 14 6 0.001482635 -0.008647963 0.012892564 15 1 -0.009274008 0.000181094 -0.002700002 16 1 0.004604615 0.001681479 -0.005030819 17 1 0.001619173 0.002340493 -0.001625973 18 1 0.001618633 -0.002340334 -0.001625272 19 8 0.005715510 0.015858505 -0.000426205 20 8 0.005713156 -0.015859966 -0.000439169 21 6 -0.023132227 0.000011938 -0.021183848 22 1 0.001220295 -0.000003810 0.007820458 23 1 0.007420890 -0.000000626 -0.001936151 ------------------------------------------------------------------- Cartesian Forces: Max 0.024326630 RMS 0.009450545 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016362397 RMS 0.004150810 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 --- -0.02094 0.00103 0.00136 0.00445 0.00583 Eigenvalues --- 0.00773 0.01070 0.01165 0.01204 0.01287 Eigenvalues --- 0.01453 0.01948 0.02096 0.02575 0.02943 Eigenvalues --- 0.03148 0.03509 0.03682 0.03898 0.04738 Eigenvalues --- 0.05270 0.05746 0.06065 0.06511 0.07088 Eigenvalues --- 0.07484 0.07962 0.07985 0.09112 0.09404 Eigenvalues --- 0.09829 0.10069 0.10525 0.11131 0.11808 Eigenvalues --- 0.11846 0.12390 0.15057 0.17394 0.18697 Eigenvalues --- 0.23501 0.25030 0.26039 0.26226 0.28435 Eigenvalues --- 0.28916 0.29737 0.30362 0.30389 0.31323 Eigenvalues --- 0.31689 0.31889 0.32571 0.33635 0.34922 Eigenvalues --- 0.35112 0.35814 0.36126 0.36196 0.37548 Eigenvalues --- 0.44043 0.47632 0.48601 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 0.47545 0.42732 0.26328 -0.24296 0.22217 D63 D74 D70 A29 D57 1 -0.19352 -0.17715 0.15947 0.14521 0.14213 RFO step: Lambda0=1.385347265D-03 Lambda=-2.02751313D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.03488778 RMS(Int)= 0.00142851 Iteration 2 RMS(Cart)= 0.00112804 RMS(Int)= 0.00089218 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00089218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57045 0.01553 0.00000 0.03633 0.03659 2.60704 R2 2.72439 -0.01636 0.00000 -0.05604 -0.05554 2.66885 R3 2.05160 0.00145 0.00000 0.00383 0.00383 2.05543 R4 4.29202 0.01167 0.00000 -0.00129 -0.00252 4.28950 R5 4.36150 0.00633 0.00000 0.08534 0.08494 4.44644 R6 2.06101 -0.00130 0.00000 -0.00335 -0.00297 2.05804 R7 2.84349 0.00305 0.00000 0.01293 0.01275 2.85624 R8 2.57049 0.01546 0.00000 0.03628 0.03650 2.60699 R9 4.29070 0.01412 0.00000 0.00836 0.00740 4.29810 R10 4.36120 0.01019 0.00000 0.12911 0.13021 4.49141 R11 2.06103 -0.00079 0.00000 -0.00234 -0.00234 2.05868 R12 2.84352 0.00320 0.00000 0.01304 0.01309 2.85662 R13 2.05159 0.00145 0.00000 0.00381 0.00381 2.05539 R14 2.02271 0.00010 0.00000 0.00252 0.00270 2.02541 R15 2.58389 0.00072 0.00000 0.02485 0.02482 2.60871 R16 2.66838 -0.00826 0.00000 -0.02900 -0.02892 2.63945 R17 4.44807 0.00467 0.00000 0.08483 0.08571 4.53378 R18 2.02274 -0.00071 0.00000 0.00299 0.00315 2.02589 R19 2.66843 -0.00825 0.00000 -0.02920 -0.02908 2.63935 R20 2.09597 -0.00911 0.00000 -0.02009 -0.02009 2.07587 R21 2.09998 -0.00699 0.00000 -0.01869 -0.01869 2.08129 R22 2.91047 0.00593 0.00000 0.02243 0.02226 2.93274 R23 2.09598 -0.00911 0.00000 -0.02033 -0.02033 2.07565 R24 2.09998 -0.00699 0.00000 -0.01865 -0.01865 2.08133 R25 2.74833 -0.01323 0.00000 -0.04504 -0.04529 2.70304 R26 2.74831 -0.01323 0.00000 -0.04493 -0.04516 2.70316 R27 2.07514 -0.00157 0.00000 0.00188 0.00188 2.07702 R28 2.07334 -0.00266 0.00000 -0.00064 -0.00064 2.07269 A1 2.07058 0.00032 0.00000 -0.00259 -0.00327 2.06731 A2 2.13254 -0.00240 0.00000 -0.02236 -0.02223 2.11031 A3 2.06539 0.00165 0.00000 0.01923 0.01908 2.08447 A4 1.63055 0.00409 0.00000 0.06176 0.06155 1.69210 A5 1.51385 0.00201 0.00000 0.04324 0.04330 1.55714 A6 2.11989 -0.00162 0.00000 -0.02191 -0.02225 2.09765 A7 2.13114 -0.00004 0.00000 -0.01419 -0.01543 2.11571 A8 1.70212 -0.00210 0.00000 -0.00497 -0.00493 1.69719 A9 1.62635 0.00004 0.00000 0.00617 0.00691 1.63326 A10 2.07131 -0.00020 0.00000 0.00778 0.00791 2.07922 A11 1.99760 0.00102 0.00000 0.01761 0.01682 2.01441 A12 1.63078 0.00409 0.00000 0.05992 0.05981 1.69060 A13 1.51398 0.00238 0.00000 0.03765 0.03853 1.55251 A14 2.11990 -0.00148 0.00000 -0.02111 -0.02206 2.09784 A15 2.13106 -0.00012 0.00000 -0.01455 -0.01598 2.11508 A16 1.70186 -0.00068 0.00000 0.00865 0.00880 1.71066 A17 1.62670 -0.00013 0.00000 0.00581 0.00661 1.63331 A18 1.37545 0.00134 0.00000 0.02427 0.02499 1.40045 A19 2.07176 -0.00095 0.00000 0.00633 0.00574 2.07751 A20 1.99758 0.00063 0.00000 0.01405 0.01303 2.01061 A21 2.07054 0.00024 0.00000 -0.00249 -0.00320 2.06734 A22 2.06541 0.00173 0.00000 0.01928 0.01916 2.08457 A23 2.13255 -0.00238 0.00000 -0.02249 -0.02235 2.11020 A24 1.87903 -0.00034 0.00000 -0.00592 -0.00581 1.87322 A25 1.78171 0.00613 0.00000 0.05179 0.05107 1.83278 A26 2.36634 -0.00504 0.00000 -0.06075 -0.06174 2.30460 A27 1.94734 0.00576 0.00000 0.04191 0.03882 1.98615 A28 1.91848 -0.00144 0.00000 -0.00973 -0.01004 1.90844 A29 1.63247 0.00110 0.00000 -0.05033 -0.05060 1.58187 A30 1.87911 -0.00181 0.00000 -0.00868 -0.00923 1.86988 A31 1.78171 0.00719 0.00000 0.05421 0.05414 1.83585 A32 2.36623 -0.00501 0.00000 -0.07008 -0.07138 2.29485 A33 1.91844 -0.00145 0.00000 -0.01050 -0.01105 1.90739 A34 1.94728 0.00563 0.00000 0.04560 0.04080 1.98808 A35 1.92012 -0.00147 0.00000 -0.00876 -0.00874 1.91138 A36 1.87435 0.00061 0.00000 0.00745 0.00764 1.88199 A37 1.98284 -0.00158 0.00000 -0.01228 -0.01252 1.97032 A38 1.84276 -0.00061 0.00000 0.00063 0.00057 1.84334 A39 1.92781 0.00215 0.00000 0.01085 0.01099 1.93880 A40 1.90989 0.00094 0.00000 0.00303 0.00295 1.91284 A41 1.98284 -0.00175 0.00000 -0.01287 -0.01336 1.96947 A42 1.92010 -0.00128 0.00000 -0.00904 -0.00877 1.91133 A43 1.87438 0.00053 0.00000 0.00823 0.00833 1.88271 A44 1.92781 0.00208 0.00000 0.01040 0.01050 1.93831 A45 1.90989 0.00113 0.00000 0.00359 0.00368 1.91358 A46 1.84276 -0.00064 0.00000 0.00070 0.00060 1.84336 A47 1.86517 -0.00130 0.00000 0.00190 0.00235 1.86752 A48 1.86517 -0.00130 0.00000 0.00241 0.00296 1.86814 A49 1.85752 0.00549 0.00000 0.01598 0.01557 1.87309 A50 1.89112 0.00081 0.00000 0.01657 0.01583 1.90695 A51 1.89666 0.00068 0.00000 0.01393 0.01407 1.91073 A52 1.89113 0.00089 0.00000 0.01640 0.01571 1.90684 A53 1.89667 0.00061 0.00000 0.01403 0.01412 1.91079 A54 2.02387 -0.00738 0.00000 -0.07026 -0.07020 1.95367 D1 -1.18189 0.00127 0.00000 0.02675 0.02705 -1.15484 D2 -1.63907 0.00276 0.00000 0.03626 0.03657 -1.60250 D3 -2.94424 0.00145 0.00000 -0.00264 -0.00097 -2.94521 D4 0.49229 0.00392 0.00000 0.07164 0.07162 0.56391 D5 1.77332 -0.00127 0.00000 -0.00707 -0.00707 1.76626 D6 1.31614 0.00022 0.00000 0.00244 0.00246 1.31860 D7 0.01097 -0.00109 0.00000 -0.03646 -0.03509 -0.02412 D8 -2.83568 0.00138 0.00000 0.03783 0.03751 -2.79818 D9 0.00008 -0.00006 0.00000 0.00125 0.00118 0.00125 D10 2.96246 -0.00277 0.00000 -0.03559 -0.03667 2.92580 D11 -2.96238 0.00281 0.00000 0.03815 0.03919 -2.92318 D12 0.00001 0.00011 0.00000 0.00131 0.00135 0.00136 D13 1.02046 -0.00154 0.00000 -0.02289 -0.02263 0.99783 D14 3.04001 -0.00049 0.00000 -0.01247 -0.01251 3.02749 D15 -3.12707 -0.00272 0.00000 -0.03402 -0.03348 3.12263 D16 -1.10753 -0.00167 0.00000 -0.02359 -0.02336 -1.13089 D17 -1.11671 -0.00193 0.00000 -0.01568 -0.01582 -1.13254 D18 0.90283 -0.00088 0.00000 -0.00525 -0.00571 0.89712 D19 -0.46971 -0.00316 0.00000 -0.06695 -0.06646 -0.53618 D20 -2.64107 -0.00360 0.00000 -0.06409 -0.06377 -2.70485 D21 1.64481 -0.00247 0.00000 -0.06478 -0.06448 1.58033 D22 1.20677 0.00172 0.00000 0.00854 0.00850 1.21528 D23 -0.96458 0.00128 0.00000 0.01141 0.01119 -0.95339 D24 -2.96189 0.00241 0.00000 0.01072 0.01049 -2.95140 D25 1.37094 -0.00053 0.00000 -0.01095 -0.01111 1.35983 D26 -0.80041 -0.00097 0.00000 -0.00809 -0.00842 -0.80884 D27 -2.79772 0.00015 0.00000 -0.00878 -0.00913 -2.80685 D28 2.94775 -0.00044 0.00000 0.00832 0.00871 2.95645 D29 0.77639 -0.00088 0.00000 0.01119 0.01140 0.78779 D30 -1.22091 0.00024 0.00000 0.01050 0.01069 -1.21023 D31 1.18219 -0.00138 0.00000 -0.02941 -0.02944 1.15274 D32 -1.77295 0.00097 0.00000 0.00432 0.00447 -1.76849 D33 1.63943 -0.00335 0.00000 -0.04310 -0.04370 1.59573 D34 -1.31571 -0.00099 0.00000 -0.00937 -0.00980 -1.32551 D35 2.94439 0.00014 0.00000 0.01509 0.01381 2.95820 D36 -0.01075 0.00250 0.00000 0.04882 0.04772 0.03697 D37 -0.49255 -0.00382 0.00000 -0.07264 -0.07245 -0.56500 D38 2.83550 -0.00146 0.00000 -0.03891 -0.03854 2.79696 D39 -1.02060 0.00185 0.00000 0.01766 0.01768 -1.00292 D40 -3.04013 0.00090 0.00000 0.00807 0.00880 -3.03134 D41 3.12693 0.00268 0.00000 0.02624 0.02565 -3.13061 D42 1.10739 0.00173 0.00000 0.01665 0.01676 1.12416 D43 1.11655 0.00214 0.00000 0.00989 0.01004 1.12660 D44 -0.90298 0.00119 0.00000 0.00030 0.00116 -0.90182 D45 2.64156 0.00380 0.00000 0.06385 0.06368 2.70524 D46 -1.64432 0.00266 0.00000 0.06417 0.06400 -1.58032 D47 0.47018 0.00328 0.00000 0.06547 0.06511 0.53529 D48 0.96458 -0.00095 0.00000 -0.00917 -0.00895 0.95563 D49 2.96188 -0.00209 0.00000 -0.00885 -0.00863 2.95325 D50 -1.20680 -0.00147 0.00000 -0.00756 -0.00752 -1.21432 D51 0.80042 0.00134 0.00000 0.01708 0.01725 0.81767 D52 2.79772 0.00019 0.00000 0.01739 0.01757 2.81529 D53 -1.37096 0.00081 0.00000 0.01869 0.01868 -1.35228 D54 -0.77627 -0.00023 0.00000 -0.02337 -0.02377 -0.80004 D55 1.22103 -0.00137 0.00000 -0.02305 -0.02345 1.19758 D56 -2.94765 -0.00075 0.00000 -0.02176 -0.02234 -2.96999 D57 -2.14593 0.00219 0.00000 -0.03177 -0.02933 -2.17526 D58 0.33989 0.00057 0.00000 -0.00175 -0.00110 0.33879 D59 1.38014 0.00445 0.00000 0.06800 0.07003 1.45017 D60 0.00007 -0.00021 0.00000 0.00306 0.00290 0.00296 D61 -1.59493 0.00503 0.00000 -0.05505 -0.05271 -1.64764 D62 1.92747 0.00656 0.00000 0.05683 0.05597 1.98344 D63 1.59437 -0.00537 0.00000 0.04083 0.03905 1.63342 D64 -0.00063 -0.00013 0.00000 -0.01728 -0.01655 -0.01718 D65 -2.76141 0.00140 0.00000 0.09460 0.09213 -2.66929 D66 -1.92731 -0.00649 0.00000 -0.04965 -0.04886 -1.97617 D67 2.76088 -0.00125 0.00000 -0.10775 -0.10446 2.65642 D68 0.00009 0.00028 0.00000 0.00412 0.00422 0.00431 D69 -1.99200 -0.00218 0.00000 -0.00597 -0.00544 -1.99744 D70 2.85721 -0.00309 0.00000 -0.07975 -0.08262 2.77459 D71 -0.00139 -0.00012 0.00000 0.00895 0.00924 0.00784 D72 1.99193 0.00059 0.00000 -0.00278 -0.00408 1.98784 D73 0.00125 -0.00032 0.00000 -0.01546 -0.01592 -0.01467 D74 -2.85681 0.00293 0.00000 0.09205 0.09605 -2.76076 D75 -0.00027 -0.00010 0.00000 0.00122 0.00105 0.00079 D76 2.16692 -0.00149 0.00000 -0.01223 -0.01235 2.15457 D77 -2.09479 -0.00042 0.00000 -0.00333 -0.00332 -2.09811 D78 -2.16749 0.00134 0.00000 0.01351 0.01342 -2.15407 D79 -0.00030 -0.00004 0.00000 0.00006 0.00002 -0.00028 D80 2.02117 0.00103 0.00000 0.00896 0.00904 2.03022 D81 2.09421 0.00030 0.00000 0.00476 0.00459 2.09881 D82 -2.02178 -0.00109 0.00000 -0.00869 -0.00881 -2.03059 D83 -0.00031 -0.00001 0.00000 0.00021 0.00021 -0.00009 D84 0.00210 -0.00007 0.00000 -0.01794 -0.01875 -0.01665 D85 -2.02841 -0.00433 0.00000 -0.05345 -0.05385 -2.08226 D86 2.04183 0.00389 0.00000 0.01388 0.01389 2.05573 D87 -0.00205 0.00023 0.00000 0.02032 0.02126 0.01921 D88 2.02846 0.00445 0.00000 0.05594 0.05643 2.08489 D89 -2.04177 -0.00377 0.00000 -0.01144 -0.01136 -2.05313 Item Value Threshold Converged? Maximum Force 0.016362 0.000450 NO RMS Force 0.004151 0.000300 NO Maximum Displacement 0.153038 0.001800 NO RMS Displacement 0.034650 0.001200 NO Predicted change in Energy=-1.078463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077817 -0.704356 -0.695086 2 6 0 -1.172863 -1.362495 0.111862 3 6 0 -1.173256 1.364190 0.115475 4 6 0 -2.078527 0.707937 -0.692612 5 6 0 0.703444 -0.689974 -0.974253 6 1 0 0.346207 -1.408854 -1.684429 7 6 0 0.704500 0.690493 -0.976915 8 1 0 0.357539 1.399521 -1.702314 9 1 0 -1.029146 2.439456 0.016259 10 1 0 -1.018887 -2.434884 0.000749 11 6 0 -0.731283 0.774662 1.435409 12 1 0 0.259036 1.169370 1.700341 13 1 0 -1.415780 1.143364 2.215501 14 6 0 -0.731593 -0.777274 1.433719 15 1 0 0.258725 -1.172407 1.697533 16 1 0 -1.415997 -1.148172 2.212877 17 1 0 -2.633717 1.243554 -1.459358 18 1 0 -2.631464 -1.237758 -1.464513 19 8 0 1.761619 -1.151957 -0.188303 20 8 0 1.767107 1.152469 -0.197062 21 6 0 2.437011 0.000576 0.323085 22 1 0 3.478089 -0.003182 -0.029319 23 1 0 2.375106 0.004840 1.418151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379586 0.000000 3 C 2.398775 2.726688 0.000000 4 C 1.412295 2.398770 1.379561 0.000000 5 C 2.795274 2.269903 2.988160 3.126155 0.000000 6 H 2.711275 2.352952 3.638433 3.368061 1.071801 7 C 3.125111 2.987422 2.274457 2.797565 1.380470 8 H 3.372205 3.641717 2.376750 2.726207 2.239578 9 H 3.389583 3.805868 1.089407 2.145194 3.711646 10 H 2.144819 1.089069 3.803939 3.388349 2.638516 11 C 2.922269 2.552295 1.511657 2.519523 3.163869 12 H 3.835336 3.314203 2.145044 3.376884 3.287569 13 H 3.510539 3.280798 2.125486 3.014292 4.245794 14 C 2.519811 1.511459 2.553175 2.922562 2.804511 15 H 3.376852 2.144745 3.314785 3.835523 2.751174 16 H 3.015167 2.125867 3.281764 3.510834 3.854838 17 H 2.165060 3.375547 2.151185 1.087667 3.887223 18 H 1.087685 2.151287 3.375332 2.165017 3.414973 19 O 3.898519 2.957298 3.877728 4.296540 1.396739 20 O 4.298752 3.881224 2.964497 3.902830 2.264950 21 C 4.681589 3.864424 3.864787 4.682103 2.272708 22 H 5.639413 4.847578 4.850328 5.641066 3.010520 23 H 4.979685 4.020458 4.016923 4.978405 3.000136 6 7 8 9 10 6 H 0.000000 7 C 2.244149 0.000000 8 H 2.808454 1.072057 0.000000 9 H 4.426446 2.655333 2.440871 0.000000 10 H 2.399176 3.700523 4.415612 4.874375 0.000000 11 C 3.957539 2.808534 3.379539 2.207770 3.527343 12 H 4.255762 2.755987 3.411852 2.471571 4.184776 13 H 4.982757 3.859041 4.308080 2.581861 4.226879 14 C 3.359076 3.166680 3.969804 3.527759 2.209889 15 H 3.391346 3.289648 4.264215 4.186985 2.470874 16 H 4.285127 4.248761 4.996488 4.224436 2.589756 17 H 3.995731 3.417940 3.005156 2.486418 4.274399 18 H 2.990679 3.883884 3.993235 4.275746 2.486063 19 O 2.075520 2.265840 3.282333 4.552852 3.068038 20 O 3.285056 1.396684 2.076945 3.085591 4.546426 21 C 3.223053 2.273232 3.222343 4.249297 4.240118 22 H 3.811035 3.011963 3.808454 5.126766 5.112423 23 H 3.967489 2.999565 3.969007 4.413795 4.413669 11 12 13 14 15 11 C 0.000000 12 H 1.098506 0.000000 13 H 1.101373 1.752448 0.000000 14 C 1.551937 2.200423 2.183609 0.000000 15 H 2.199977 2.341779 2.904316 1.098389 0.000000 16 H 2.184166 2.905070 2.291537 1.101391 1.752387 17 H 3.495539 4.284533 3.872725 4.008954 4.916202 18 H 4.008749 4.915847 4.548641 3.495898 4.284390 19 O 3.544412 3.348626 4.598112 2.997907 2.411532 20 O 3.008263 2.423779 3.993909 3.553429 3.357045 21 C 3.445948 2.829574 4.441981 3.446536 2.830181 22 H 4.524299 3.837826 5.504883 4.523397 3.835806 23 H 3.200402 2.431772 4.037675 3.203674 2.437834 16 17 18 19 20 16 H 0.000000 17 H 4.548462 0.000000 18 H 3.874091 2.481318 0.000000 19 O 3.982829 5.164594 4.575506 0.000000 20 O 4.607918 4.579185 5.164014 2.304449 0.000000 21 C 4.442590 5.516736 5.515290 1.430386 1.430448 22 H 5.503683 6.399494 6.396139 2.071527 2.071504 23 H 4.041471 5.907857 5.909276 2.072496 2.072590 21 22 23 21 C 0.000000 22 H 1.099111 0.000000 23 H 1.096823 1.819837 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075221 -0.702010 -0.724752 2 6 0 -1.179269 -1.363147 0.089756 3 6 0 -1.179809 1.363506 0.103498 4 6 0 -2.076014 0.710263 -0.717038 5 6 0 0.708972 -0.686597 -0.972924 6 1 0 0.359680 -1.402832 -1.689695 7 6 0 0.710003 0.693870 -0.970444 8 1 0 0.371101 1.405590 -1.697015 9 1 0 -1.034647 2.439133 0.009887 10 1 0 -1.024025 -2.435115 -0.023623 11 6 0 -0.752514 0.769076 1.426064 12 1 0 0.234782 1.162795 1.703455 13 1 0 -1.445657 1.134877 2.199863 14 6 0 -0.752745 -0.782844 1.418603 15 1 0 0.234594 -1.178956 1.691941 16 1 0 -1.445755 -1.156633 2.188720 17 1 0 -2.622665 1.248727 -1.487913 18 1 0 -2.620258 -1.232548 -1.502264 19 8 0 1.758361 -1.151500 -0.176980 20 8 0 1.763856 1.152942 -0.177113 21 6 0 2.427981 -0.000877 0.346165 22 1 0 3.472912 -0.003328 0.005346 23 1 0 2.353904 -0.000683 1.440483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9178881 1.0422984 0.9716151 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 654.8424342209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.32D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001719 0.005097 0.000067 Ang= -0.62 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=164757679. 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) = -500.484694560 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007376931 0.003921704 0.001566058 2 6 0.001493934 -0.001600890 0.001673030 3 6 0.001493945 0.001983071 0.001860228 4 6 -0.007311881 -0.003930462 0.001478002 5 6 0.004390141 -0.004951214 0.003948684 6 1 0.004220448 0.003095538 -0.006585904 7 6 0.004364271 0.004244545 0.003250107 8 1 0.003555202 -0.002533974 -0.005789435 9 1 -0.002452753 0.000214189 0.000178054 10 1 -0.002922176 -0.000556907 0.000782553 11 6 -0.000142536 0.002464396 0.003459678 12 1 -0.002123946 0.000310593 -0.000639720 13 1 0.000722906 -0.000571844 -0.001085630 14 6 -0.000137444 -0.002578107 0.003518891 15 1 -0.002130448 -0.000347488 -0.000627914 16 1 0.000689082 0.000620101 -0.001091473 17 1 0.000822616 0.000720608 -0.000587620 18 1 0.000868398 -0.000723826 -0.000622495 19 8 0.002185451 0.003637601 -0.000807746 20 8 0.002053997 -0.003441470 -0.000564940 21 6 -0.005417996 0.000025972 -0.005928218 22 1 0.000796230 0.000016096 0.002849831 23 1 0.002359492 -0.000018230 -0.000234021 ------------------------------------------------------------------- Cartesian Forces: Max 0.007376931 RMS 0.002886405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005329975 RMS 0.001313428 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 --- -0.02071 0.00103 0.00136 0.00443 0.00575 Eigenvalues --- 0.00762 0.01065 0.01165 0.01203 0.01273 Eigenvalues --- 0.01439 0.01919 0.02095 0.02572 0.02941 Eigenvalues --- 0.03145 0.03508 0.03680 0.03897 0.04747 Eigenvalues --- 0.05231 0.05730 0.05976 0.06484 0.07087 Eigenvalues --- 0.07451 0.07973 0.08009 0.09066 0.09388 Eigenvalues --- 0.09817 0.10064 0.10523 0.11127 0.11793 Eigenvalues --- 0.11836 0.12371 0.15028 0.17384 0.18709 Eigenvalues --- 0.23497 0.25019 0.26036 0.26219 0.28427 Eigenvalues --- 0.28912 0.29737 0.30359 0.30386 0.31323 Eigenvalues --- 0.31687 0.31897 0.32571 0.33631 0.34912 Eigenvalues --- 0.35094 0.35781 0.36124 0.36190 0.37576 Eigenvalues --- 0.44038 0.47606 0.48512 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 -0.47730 -0.43254 -0.25421 0.23727 -0.21311 D74 D63 D70 A29 D57 1 0.18802 0.18788 -0.16876 -0.14917 -0.13401 RFO step: Lambda0=7.192543841D-05 Lambda=-5.48961249D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.02243499 RMS(Int)= 0.00060518 Iteration 2 RMS(Cart)= 0.00043323 RMS(Int)= 0.00033316 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00033316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60704 0.00408 0.00000 0.00733 0.00739 2.61443 R2 2.66885 -0.00246 0.00000 -0.00185 -0.00172 2.66713 R3 2.05543 0.00035 0.00000 0.00090 0.00090 2.05633 R4 4.28950 0.00419 0.00000 0.04654 0.04578 4.33527 R5 4.44644 0.00352 0.00000 0.14155 0.14153 4.58796 R6 2.05804 -0.00040 0.00000 -0.00059 -0.00061 2.05743 R7 2.85624 0.00101 0.00000 0.00412 0.00407 2.86032 R8 2.60699 0.00409 0.00000 0.00736 0.00742 2.61441 R9 4.29810 0.00520 0.00000 0.05120 0.05074 4.34884 R10 4.49141 0.00533 0.00000 0.15513 0.15571 4.64712 R11 2.05868 -0.00013 0.00000 -0.00041 -0.00041 2.05827 R12 2.85662 0.00103 0.00000 0.00417 0.00419 2.86081 R13 2.05539 0.00035 0.00000 0.00090 0.00090 2.05629 R14 2.02541 0.00024 0.00000 0.00380 0.00383 2.02924 R15 2.60871 0.00131 0.00000 0.00510 0.00524 2.61395 R16 2.63945 -0.00130 0.00000 -0.00608 -0.00600 2.63345 R17 4.53378 0.00313 0.00000 0.17150 0.17203 4.70581 R18 2.02589 0.00019 0.00000 0.00435 0.00430 2.03020 R19 2.63935 -0.00120 0.00000 -0.00530 -0.00523 2.63412 R20 2.07587 -0.00196 0.00000 -0.00391 -0.00391 2.07196 R21 2.08129 -0.00141 0.00000 -0.00357 -0.00357 2.07773 R22 2.93274 0.00208 0.00000 0.00896 0.00893 2.94167 R23 2.07565 -0.00195 0.00000 -0.00383 -0.00383 2.07182 R24 2.08133 -0.00141 0.00000 -0.00359 -0.00359 2.07774 R25 2.70304 -0.00228 0.00000 -0.00704 -0.00723 2.69581 R26 2.70316 -0.00232 0.00000 -0.00735 -0.00754 2.69562 R27 2.07702 -0.00016 0.00000 0.00083 0.00083 2.07785 R28 2.07269 -0.00037 0.00000 0.00101 0.00101 2.07371 A1 2.06731 -0.00010 0.00000 -0.00052 -0.00058 2.06673 A2 2.11031 -0.00078 0.00000 -0.00702 -0.00705 2.10326 A3 2.08447 0.00066 0.00000 0.00411 0.00402 2.08849 A4 1.69210 0.00190 0.00000 0.02393 0.02366 1.71575 A5 1.55714 0.00107 0.00000 0.01829 0.01849 1.57563 A6 2.09765 -0.00080 0.00000 -0.01046 -0.01075 2.08690 A7 2.11571 -0.00028 0.00000 -0.00888 -0.00908 2.10663 A8 1.69719 -0.00062 0.00000 0.01188 0.01186 1.70904 A9 1.63326 -0.00008 0.00000 0.00020 0.00051 1.63377 A10 2.07922 -0.00016 0.00000 -0.00724 -0.00736 2.07186 A11 2.01441 0.00064 0.00000 0.00648 0.00628 2.02070 A12 1.69060 0.00180 0.00000 0.02138 0.02113 1.71173 A13 1.55251 0.00105 0.00000 0.01397 0.01439 1.56690 A14 2.09784 -0.00077 0.00000 -0.01082 -0.01113 2.08671 A15 2.11508 -0.00030 0.00000 -0.00887 -0.00910 2.10598 A16 1.71066 0.00006 0.00000 0.01597 0.01607 1.72673 A17 1.63331 -0.00016 0.00000 -0.00039 -0.00007 1.63324 A18 1.40045 0.00087 0.00000 0.02948 0.02966 1.43011 A19 2.07751 -0.00041 0.00000 -0.00832 -0.00866 2.06885 A20 2.01061 0.00042 0.00000 0.00605 0.00581 2.01642 A21 2.06734 -0.00012 0.00000 -0.00034 -0.00039 2.06695 A22 2.08457 0.00067 0.00000 0.00407 0.00399 2.08856 A23 2.11020 -0.00077 0.00000 -0.00711 -0.00714 2.10306 A24 1.87322 -0.00017 0.00000 -0.00453 -0.00431 1.86891 A25 1.83278 0.00209 0.00000 0.01343 0.01324 1.84602 A26 2.30460 -0.00214 0.00000 -0.03833 -0.03893 2.26567 A27 1.98615 0.00198 0.00000 0.01221 0.01063 1.99678 A28 1.90844 -0.00045 0.00000 -0.00116 -0.00135 1.90709 A29 1.58187 -0.00024 0.00000 -0.05173 -0.05175 1.53012 A30 1.86988 -0.00060 0.00000 -0.00301 -0.00311 1.86677 A31 1.83585 0.00236 0.00000 0.01076 0.01074 1.84659 A32 2.29485 -0.00223 0.00000 -0.04069 -0.04147 2.25338 A33 1.90739 -0.00047 0.00000 -0.00188 -0.00205 1.90534 A34 1.98808 0.00193 0.00000 0.01189 0.01018 1.99826 A35 1.91138 -0.00046 0.00000 -0.00136 -0.00140 1.90998 A36 1.88199 0.00013 0.00000 -0.00087 -0.00086 1.88113 A37 1.97032 -0.00035 0.00000 -0.00146 -0.00143 1.96889 A38 1.84334 -0.00010 0.00000 0.00115 0.00116 1.84449 A39 1.93880 0.00057 0.00000 0.00534 0.00534 1.94414 A40 1.91284 0.00021 0.00000 -0.00281 -0.00283 1.91001 A41 1.96947 -0.00039 0.00000 -0.00196 -0.00200 1.96747 A42 1.91133 -0.00045 0.00000 -0.00128 -0.00123 1.91010 A43 1.88271 0.00014 0.00000 -0.00064 -0.00066 1.88205 A44 1.93831 0.00057 0.00000 0.00523 0.00521 1.94352 A45 1.91358 0.00024 0.00000 -0.00275 -0.00271 1.91087 A46 1.84336 -0.00010 0.00000 0.00143 0.00143 1.84479 A47 1.86752 -0.00013 0.00000 -0.00045 -0.00029 1.86723 A48 1.86814 -0.00014 0.00000 -0.00030 -0.00016 1.86798 A49 1.87309 0.00118 0.00000 0.00334 0.00312 1.87622 A50 1.90695 0.00044 0.00000 0.00648 0.00637 1.91332 A51 1.91073 0.00035 0.00000 0.00416 0.00429 1.91502 A52 1.90684 0.00045 0.00000 0.00657 0.00647 1.91331 A53 1.91079 0.00035 0.00000 0.00450 0.00464 1.91543 A54 1.95367 -0.00261 0.00000 -0.02391 -0.02390 1.92977 D1 -1.15484 0.00063 0.00000 0.00907 0.00912 -1.14572 D2 -1.60250 0.00120 0.00000 0.02173 0.02188 -1.58062 D3 -2.94521 0.00039 0.00000 -0.01726 -0.01672 -2.96193 D4 0.56391 0.00167 0.00000 0.02251 0.02251 0.58642 D5 1.76626 -0.00046 0.00000 -0.00808 -0.00815 1.75810 D6 1.31860 0.00011 0.00000 0.00458 0.00461 1.32321 D7 -0.02412 -0.00070 0.00000 -0.03441 -0.03399 -0.05810 D8 -2.79818 0.00058 0.00000 0.00537 0.00524 -2.79294 D9 0.00125 -0.00001 0.00000 0.00043 0.00041 0.00167 D10 2.92580 -0.00121 0.00000 -0.01765 -0.01785 2.90795 D11 -2.92318 0.00125 0.00000 0.01875 0.01896 -2.90423 D12 0.00136 0.00005 0.00000 0.00067 0.00070 0.00206 D13 0.99783 -0.00058 0.00000 -0.01118 -0.01108 0.98675 D14 3.02749 -0.00016 0.00000 -0.00811 -0.00823 3.01927 D15 3.12263 -0.00111 0.00000 -0.01396 -0.01374 3.10889 D16 -1.13089 -0.00070 0.00000 -0.01088 -0.01088 -1.14177 D17 -1.13254 -0.00056 0.00000 -0.00577 -0.00564 -1.13817 D18 0.89712 -0.00015 0.00000 -0.00270 -0.00278 0.89434 D19 -0.53618 -0.00150 0.00000 -0.02197 -0.02191 -0.55809 D20 -2.70485 -0.00162 0.00000 -0.02641 -0.02632 -2.73117 D21 1.58033 -0.00135 0.00000 -0.02711 -0.02702 1.55331 D22 1.21528 0.00064 0.00000 0.00490 0.00468 1.21996 D23 -0.95339 0.00052 0.00000 0.00046 0.00027 -0.95312 D24 -2.95140 0.00079 0.00000 -0.00023 -0.00043 -2.95183 D25 1.35983 -0.00035 0.00000 -0.00917 -0.00911 1.35072 D26 -0.80884 -0.00046 0.00000 -0.01361 -0.01352 -0.82236 D27 -2.80685 -0.00019 0.00000 -0.01430 -0.01422 -2.82107 D28 2.95645 -0.00001 0.00000 0.01921 0.01915 2.97560 D29 0.78779 -0.00012 0.00000 0.01477 0.01473 0.80252 D30 -1.21023 0.00015 0.00000 0.01408 0.01404 -1.19619 D31 1.15274 -0.00075 0.00000 -0.01088 -0.01086 1.14188 D32 -1.76849 0.00028 0.00000 0.00602 0.00611 -1.76238 D33 1.59573 -0.00150 0.00000 -0.02562 -0.02585 1.56987 D34 -1.32551 -0.00047 0.00000 -0.00873 -0.00888 -1.33439 D35 2.95820 0.00025 0.00000 0.01863 0.01832 2.97651 D36 0.03697 0.00129 0.00000 0.03553 0.03529 0.07225 D37 -0.56500 -0.00164 0.00000 -0.02200 -0.02196 -0.58696 D38 2.79696 -0.00060 0.00000 -0.00510 -0.00499 2.79197 D39 -1.00292 0.00056 0.00000 0.00551 0.00548 -0.99744 D40 -3.03134 0.00025 0.00000 0.00388 0.00411 -3.02722 D41 -3.13061 0.00090 0.00000 0.00790 0.00768 -3.12293 D42 1.12416 0.00059 0.00000 0.00628 0.00631 1.13046 D43 1.12660 0.00049 0.00000 -0.00040 -0.00055 1.12605 D44 -0.90182 0.00018 0.00000 -0.00203 -0.00192 -0.90374 D45 2.70524 0.00163 0.00000 0.02405 0.02404 2.72928 D46 -1.58032 0.00135 0.00000 0.02424 0.02422 -1.55610 D47 0.53529 0.00148 0.00000 0.01918 0.01917 0.55446 D48 0.95563 -0.00035 0.00000 0.00058 0.00080 0.95643 D49 2.95325 -0.00063 0.00000 0.00076 0.00098 2.95423 D50 -1.21432 -0.00050 0.00000 -0.00430 -0.00407 -1.21839 D51 0.81767 0.00072 0.00000 0.01815 0.01799 0.83566 D52 2.81529 0.00044 0.00000 0.01833 0.01817 2.83346 D53 -1.35228 0.00057 0.00000 0.01327 0.01313 -1.33916 D54 -0.80004 -0.00041 0.00000 -0.01797 -0.01804 -0.81808 D55 1.19758 -0.00069 0.00000 -0.01778 -0.01786 1.17972 D56 -2.96999 -0.00056 0.00000 -0.02284 -0.02291 -2.99290 D57 -2.17526 0.00045 0.00000 -0.02629 -0.02515 -2.20041 D58 0.33879 0.00010 0.00000 -0.01015 -0.00944 0.32935 D59 1.45017 0.00199 0.00000 0.04539 0.04582 1.49599 D60 0.00296 0.00001 0.00000 0.00329 0.00323 0.00619 D61 -1.64764 0.00096 0.00000 -0.05653 -0.05555 -1.70319 D62 1.98344 0.00223 0.00000 0.01337 0.01315 1.99659 D63 1.63342 -0.00115 0.00000 0.05653 0.05572 1.68914 D64 -0.01718 -0.00020 0.00000 -0.00328 -0.00306 -0.02024 D65 -2.66929 0.00107 0.00000 0.06662 0.06564 -2.60365 D66 -1.97617 -0.00212 0.00000 -0.00949 -0.00934 -1.98551 D67 2.65642 -0.00117 0.00000 -0.06930 -0.06812 2.58830 D68 0.00431 0.00010 0.00000 0.00060 0.00058 0.00489 D69 -1.99744 -0.00059 0.00000 0.01140 0.01145 -1.98599 D70 2.77459 -0.00179 0.00000 -0.05461 -0.05551 2.71908 D71 0.00784 0.00007 0.00000 0.01250 0.01264 0.02049 D72 1.98784 0.00006 0.00000 -0.01230 -0.01262 1.97523 D73 -0.01467 -0.00023 0.00000 -0.01346 -0.01356 -0.02824 D74 -2.76076 0.00194 0.00000 0.05855 0.05950 -2.70126 D75 0.00079 0.00001 0.00000 0.00176 0.00171 0.00249 D76 2.15457 -0.00044 0.00000 0.00260 0.00256 2.15713 D77 -2.09811 -0.00008 0.00000 0.00577 0.00573 -2.09238 D78 -2.15407 0.00044 0.00000 0.00057 0.00055 -2.15352 D79 -0.00028 -0.00001 0.00000 0.00141 0.00140 0.00112 D80 2.03022 0.00035 0.00000 0.00458 0.00457 2.03479 D81 2.09881 0.00009 0.00000 -0.00227 -0.00228 2.09652 D82 -2.03059 -0.00036 0.00000 -0.00143 -0.00143 -2.03202 D83 -0.00009 0.00000 0.00000 0.00175 0.00174 0.00165 D84 -0.01665 -0.00022 0.00000 -0.02054 -0.02080 -0.03745 D85 -2.08226 -0.00167 0.00000 -0.03377 -0.03383 -2.11609 D86 2.05573 0.00106 0.00000 -0.01096 -0.01104 2.04469 D87 0.01921 0.00029 0.00000 0.02091 0.02116 0.04037 D88 2.08489 0.00172 0.00000 0.03408 0.03414 2.11902 D89 -2.05313 -0.00101 0.00000 0.01155 0.01162 -2.04151 Item Value Threshold Converged? Maximum Force 0.005330 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.101985 0.001800 NO RMS Displacement 0.022441 0.001200 NO Predicted change in Energy=-2.920166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104031 -0.702753 -0.677223 2 6 0 -1.179592 -1.362662 0.112711 3 6 0 -1.180150 1.365661 0.118543 4 6 0 -2.104941 0.708628 -0.673358 5 6 0 0.725181 -0.692776 -0.976377 6 1 0 0.399256 -1.383150 -1.731536 7 6 0 0.725113 0.690455 -0.981497 8 1 0 0.411216 1.365266 -1.756282 9 1 0 -1.058716 2.443662 0.021055 10 1 0 -1.046616 -2.437390 0.000275 11 6 0 -0.739279 0.776352 1.441482 12 1 0 0.246796 1.174928 1.707875 13 1 0 -1.427053 1.141654 2.217619 14 6 0 -0.740740 -0.780311 1.439099 15 1 0 0.244461 -1.180888 1.705415 16 1 0 -1.430274 -1.147592 2.212746 17 1 0 -2.661340 1.248925 -1.436611 18 1 0 -2.658193 -1.239518 -1.444612 19 8 0 1.787014 -1.149711 -0.198085 20 8 0 1.791609 1.151037 -0.211137 21 6 0 2.451294 0.002368 0.318167 22 1 0 3.502285 -0.001537 -0.004963 23 1 0 2.384752 0.008473 1.413489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383497 0.000000 3 C 2.401070 2.728330 0.000000 4 C 1.411387 2.400920 1.383487 0.000000 5 C 2.845002 2.294127 3.011030 3.172592 0.000000 6 H 2.800172 2.427844 3.670596 3.430201 1.073829 7 C 3.168228 3.006739 2.301308 2.846837 1.383240 8 H 3.430385 3.669523 2.459149 2.816903 2.223143 9 H 3.388246 3.809346 1.089191 2.141761 3.743582 10 H 2.141517 1.088745 3.807233 3.386925 2.671478 11 C 2.922194 2.556343 1.513876 2.518366 3.185753 12 H 3.839371 3.319411 2.144419 3.379108 3.304902 13 H 3.498607 3.280773 2.125385 3.000798 4.266012 14 C 2.518610 1.513615 2.557762 2.922406 2.826855 15 H 3.379496 2.144218 3.321535 3.840380 2.767915 16 H 3.000625 2.125851 3.280959 3.497187 3.875996 17 H 2.167098 3.378812 2.150827 1.088144 3.930718 18 H 1.088162 2.150972 3.378612 2.167070 3.459102 19 O 3.945831 2.990434 3.902745 4.338966 1.393563 20 O 4.339330 3.905329 2.997683 3.948731 2.263296 21 C 4.715823 3.884437 3.884045 4.716058 2.266834 22 H 5.689853 4.877139 4.879517 5.691403 3.022212 23 H 5.002609 4.034424 4.028321 5.000248 2.992889 6 7 8 9 10 6 H 0.000000 7 C 2.229031 0.000000 8 H 2.748554 1.074334 0.000000 9 H 4.454408 2.694604 2.546088 0.000000 10 H 2.490209 3.726435 4.435196 4.881112 0.000000 11 C 4.003468 2.832428 3.449080 2.213499 3.535488 12 H 4.289120 2.774206 3.473276 2.481816 4.199721 13 H 5.030494 3.881977 4.384191 2.579882 4.227400 14 C 3.422855 3.189226 4.017582 3.536377 2.215782 15 H 3.446376 3.309448 4.300472 4.203891 2.480560 16 H 4.354311 4.269343 5.045664 4.223585 2.589556 17 H 4.047474 3.462236 3.091331 2.473984 4.273277 18 H 3.074239 3.922502 4.037735 4.274614 2.473818 19 O 2.081307 2.264416 3.262807 4.588958 3.118802 20 O 3.266859 1.393917 2.082992 3.138334 4.580068 21 C 3.214313 2.267662 3.212903 4.285833 4.276547 22 H 3.810341 3.024096 3.806571 5.175172 5.160030 23 H 3.971145 2.992567 3.972805 4.441451 4.444514 11 12 13 14 15 11 C 0.000000 12 H 1.096436 0.000000 13 H 1.099485 1.750062 0.000000 14 C 1.556665 2.206904 2.184277 0.000000 15 H 2.206398 2.355818 2.906977 1.096361 0.000000 16 H 2.184922 2.908876 2.289254 1.099491 1.750208 17 H 3.493003 4.283751 3.858546 4.009516 4.921382 18 H 4.009427 4.920028 4.538460 3.493320 4.283866 19 O 3.574921 3.377706 4.627765 3.034200 2.450256 20 O 3.045805 2.463660 4.032211 3.586945 3.391860 21 C 3.469963 2.857621 4.466259 3.472486 2.862633 22 H 4.548426 3.862136 5.526765 4.549183 3.863895 23 H 3.217140 2.453188 4.057164 3.223590 2.465897 16 17 18 19 20 16 H 0.000000 17 H 4.536147 0.000000 18 H 3.859080 2.488458 0.000000 19 O 4.020330 5.203389 4.617549 0.000000 20 O 4.641059 4.619537 5.199706 2.300790 0.000000 21 C 4.469722 5.547268 5.545857 1.426559 1.426459 22 H 5.528274 6.450081 6.446447 2.073103 2.073005 23 H 4.065676 5.926621 5.929377 2.072644 2.072843 21 22 23 21 C 0.000000 22 H 1.099550 0.000000 23 H 1.097359 1.805821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.096619 -0.700453 -0.730128 2 6 0 -1.189394 -1.363597 0.076870 3 6 0 -1.190529 1.364678 0.094113 4 6 0 -2.097845 0.710900 -0.720373 5 6 0 0.738406 -0.689012 -0.967899 6 1 0 0.429024 -1.376239 -1.732824 7 6 0 0.738220 0.694228 -0.967227 8 1 0 0.441064 1.372257 -1.745795 9 1 0 -1.067189 2.443087 0.003793 10 1 0 -1.053837 -2.437835 -0.037160 11 6 0 -0.778312 0.769863 1.423810 12 1 0 0.201698 1.167392 1.713161 13 1 0 -1.482792 1.131858 2.186394 14 6 0 -0.779464 -0.786776 1.414877 15 1 0 0.199805 -1.188393 1.700786 16 1 0 -1.485529 -1.157348 2.171865 17 1 0 -2.637675 1.254349 -1.493228 18 1 0 -2.633944 -1.234038 -1.511579 19 8 0 1.783212 -1.149126 -0.168716 20 8 0 1.787708 1.151657 -0.172030 21 6 0 2.435966 0.000830 0.366620 22 1 0 3.493709 -0.001643 0.066313 23 1 0 2.345719 0.002340 1.460261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9170004 1.0236858 0.9558286 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 652.2250390796 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000175 0.004136 -0.000053 Ang= -0.47 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=164757679. 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) = -500.487682832 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.002519091 0.002005541 0.000938508 2 6 -0.000553581 -0.000280774 0.000758982 3 6 -0.000682387 0.000549268 0.000919791 4 6 -0.002487020 -0.002019001 0.000873658 5 6 0.001430266 -0.002045532 0.001774525 6 1 0.002457416 0.001464429 -0.003552450 7 6 0.001797527 0.001389220 0.000935192 8 1 0.001641303 -0.000792614 -0.002580453 9 1 -0.000909350 0.000101190 0.000264598 10 1 -0.001491195 -0.000517470 0.000940777 11 6 0.000121922 0.000687221 0.000875498 12 1 -0.000579131 0.000088301 -0.000146089 13 1 0.000147937 -0.000182080 -0.000335318 14 6 0.000139727 -0.000737713 0.000910961 15 1 -0.000612697 -0.000107931 -0.000138529 16 1 0.000114619 0.000228245 -0.000338457 17 1 0.000320263 0.000153564 -0.000230435 18 1 0.000360757 -0.000155563 -0.000260009 19 8 0.001062453 0.001241079 -0.000379671 20 8 0.000949801 -0.001083884 -0.000244436 21 6 -0.001432998 0.000017943 -0.001883667 22 1 0.000246374 0.000001382 0.000904304 23 1 0.000477087 -0.000004821 -0.000007281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552450 RMS 0.001149387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499685 RMS 0.000521677 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.02047 0.00099 0.00136 0.00439 0.00591 Eigenvalues --- 0.00783 0.01065 0.01164 0.01219 0.01266 Eigenvalues --- 0.01437 0.01910 0.02094 0.02569 0.02939 Eigenvalues --- 0.03127 0.03504 0.03676 0.03896 0.04711 Eigenvalues --- 0.05157 0.05712 0.05917 0.06427 0.07086 Eigenvalues --- 0.07429 0.07970 0.08002 0.09049 0.09347 Eigenvalues --- 0.09798 0.10054 0.10521 0.11124 0.11774 Eigenvalues --- 0.11820 0.12344 0.15005 0.17371 0.18661 Eigenvalues --- 0.23489 0.25008 0.26033 0.26206 0.28381 Eigenvalues --- 0.28902 0.29736 0.30354 0.30382 0.31323 Eigenvalues --- 0.31681 0.31882 0.32571 0.33625 0.34876 Eigenvalues --- 0.35059 0.35711 0.36120 0.36181 0.37554 Eigenvalues --- 0.44020 0.47583 0.48498 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 -0.48583 -0.44259 -0.24081 0.22436 -0.19998 D74 D63 D70 A29 R5 1 0.18562 0.17503 -0.16533 -0.14152 -0.13442 RFO step: Lambda0=5.927583260D-05 Lambda=-1.60577793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02230628 RMS(Int)= 0.00064103 Iteration 2 RMS(Cart)= 0.00057513 RMS(Int)= 0.00032642 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00032642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61443 0.00119 0.00000 0.00577 0.00583 2.62026 R2 2.66713 -0.00158 0.00000 -0.00758 -0.00749 2.65964 R3 2.05633 0.00008 0.00000 0.00026 0.00026 2.05659 R4 4.33527 0.00179 0.00000 0.01580 0.01503 4.35030 R5 4.58796 0.00185 0.00000 0.13919 0.13916 4.72712 R6 2.05743 -0.00008 0.00000 0.00012 -0.00001 2.05742 R7 2.86032 0.00018 0.00000 0.00266 0.00264 2.86296 R8 2.61441 0.00121 0.00000 0.00519 0.00522 2.61963 R9 4.34884 0.00227 0.00000 0.03216 0.03205 4.38090 R10 4.64712 0.00250 0.00000 0.11664 0.11689 4.76401 R11 2.05827 -0.00003 0.00000 -0.00013 -0.00013 2.05815 R12 2.86081 0.00018 0.00000 0.00194 0.00193 2.86275 R13 2.05629 0.00007 0.00000 0.00032 0.00032 2.05661 R14 2.02924 0.00022 0.00000 0.00484 0.00502 2.03427 R15 2.61395 0.00048 0.00000 0.00835 0.00860 2.62255 R16 2.63345 -0.00022 0.00000 -0.00119 -0.00105 2.63240 R17 4.70581 0.00180 0.00000 0.18600 0.18653 4.89234 R18 2.03020 0.00027 0.00000 0.00462 0.00460 2.03480 R19 2.63412 -0.00019 0.00000 -0.00212 -0.00206 2.63206 R20 2.07196 -0.00052 0.00000 -0.00143 -0.00143 2.07053 R21 2.07773 -0.00039 0.00000 -0.00104 -0.00104 2.07668 R22 2.94167 0.00039 0.00000 0.00343 0.00339 2.94506 R23 2.07182 -0.00054 0.00000 -0.00148 -0.00148 2.07034 R24 2.07774 -0.00039 0.00000 -0.00113 -0.00113 2.07661 R25 2.69581 -0.00065 0.00000 -0.00299 -0.00322 2.69258 R26 2.69562 -0.00067 0.00000 -0.00285 -0.00312 2.69250 R27 2.07785 -0.00003 0.00000 -0.00098 -0.00098 2.07686 R28 2.07371 -0.00004 0.00000 0.00152 0.00152 2.07522 A1 2.06673 0.00006 0.00000 -0.00015 -0.00016 2.06657 A2 2.10326 -0.00026 0.00000 -0.00356 -0.00354 2.09971 A3 2.08849 0.00011 0.00000 0.00222 0.00218 2.09067 A4 1.71575 0.00081 0.00000 0.01582 0.01555 1.73131 A5 1.57563 0.00050 0.00000 0.01189 0.01222 1.58785 A6 2.08690 -0.00017 0.00000 -0.00563 -0.00599 2.08090 A7 2.10663 -0.00017 0.00000 -0.00686 -0.00699 2.09965 A8 1.70904 -0.00023 0.00000 0.01923 0.01913 1.72817 A9 1.63377 -0.00011 0.00000 0.00160 0.00191 1.63568 A10 2.07186 -0.00015 0.00000 -0.00594 -0.00639 2.06547 A11 2.02070 0.00015 0.00000 -0.00196 -0.00218 2.01852 A12 1.71173 0.00075 0.00000 0.01344 0.01324 1.72497 A13 1.56690 0.00052 0.00000 0.01201 0.01205 1.57895 A14 2.08671 -0.00017 0.00000 -0.00531 -0.00542 2.08128 A15 2.10598 -0.00017 0.00000 -0.00497 -0.00506 2.10092 A16 1.72673 0.00003 0.00000 0.01268 0.01268 1.73940 A17 1.63324 -0.00015 0.00000 -0.00232 -0.00205 1.63119 A18 1.43011 0.00035 0.00000 0.02110 0.02127 1.45138 A19 2.06885 -0.00026 0.00000 -0.00982 -0.00987 2.05898 A20 2.01642 0.00007 0.00000 0.00051 0.00039 2.01681 A21 2.06695 0.00004 0.00000 0.00051 0.00048 2.06743 A22 2.08856 0.00012 0.00000 0.00213 0.00213 2.09069 A23 2.10306 -0.00024 0.00000 -0.00382 -0.00382 2.09924 A24 1.86891 -0.00015 0.00000 -0.00075 -0.00046 1.86844 A25 1.84602 0.00081 0.00000 0.01551 0.01556 1.86158 A26 2.26567 -0.00095 0.00000 -0.03609 -0.03716 2.22851 A27 1.99678 0.00078 0.00000 -0.00189 -0.00430 1.99247 A28 1.90709 -0.00015 0.00000 -0.00374 -0.00440 1.90269 A29 1.53012 -0.00028 0.00000 -0.06557 -0.06551 1.46461 A30 1.86677 -0.00031 0.00000 -0.00500 -0.00525 1.86152 A31 1.84659 0.00088 0.00000 0.01350 0.01361 1.86021 A32 2.25338 -0.00083 0.00000 -0.02814 -0.02861 2.22477 A33 1.90534 -0.00016 0.00000 -0.00137 -0.00147 1.90387 A34 1.99826 0.00065 0.00000 0.00003 -0.00111 1.99715 A35 1.90998 -0.00008 0.00000 0.00055 0.00055 1.91053 A36 1.88113 0.00001 0.00000 -0.00096 -0.00099 1.88014 A37 1.96889 -0.00014 0.00000 -0.00158 -0.00156 1.96733 A38 1.84449 -0.00002 0.00000 -0.00010 -0.00009 1.84440 A39 1.94414 0.00022 0.00000 0.00417 0.00412 1.94827 A40 1.91001 0.00001 0.00000 -0.00216 -0.00214 1.90787 A41 1.96747 -0.00015 0.00000 -0.00098 -0.00097 1.96650 A42 1.91010 -0.00009 0.00000 0.00043 0.00042 1.91052 A43 1.88205 0.00003 0.00000 -0.00155 -0.00155 1.88050 A44 1.94352 0.00022 0.00000 0.00444 0.00437 1.94790 A45 1.91087 0.00001 0.00000 -0.00259 -0.00253 1.90834 A46 1.84479 -0.00002 0.00000 0.00010 0.00011 1.84490 A47 1.86723 -0.00005 0.00000 0.00191 0.00155 1.86879 A48 1.86798 -0.00006 0.00000 0.00081 0.00028 1.86826 A49 1.87622 0.00041 0.00000 -0.00049 -0.00121 1.87500 A50 1.91332 0.00012 0.00000 0.00260 0.00274 1.91607 A51 1.91502 0.00003 0.00000 0.00230 0.00251 1.91753 A52 1.91331 0.00013 0.00000 0.00257 0.00268 1.91599 A53 1.91543 0.00004 0.00000 0.00198 0.00223 1.91765 A54 1.92977 -0.00069 0.00000 -0.00869 -0.00870 1.92107 D1 -1.14572 0.00022 0.00000 0.00569 0.00558 -1.14014 D2 -1.58062 0.00044 0.00000 0.01737 0.01772 -1.56289 D3 -2.96193 0.00005 0.00000 -0.02531 -0.02502 -2.98695 D4 0.58642 0.00055 0.00000 0.01580 0.01576 0.60219 D5 1.75810 -0.00017 0.00000 -0.00104 -0.00122 1.75688 D6 1.32321 0.00005 0.00000 0.01064 0.01092 1.33413 D7 -0.05810 -0.00034 0.00000 -0.03204 -0.03182 -0.08992 D8 -2.79294 0.00016 0.00000 0.00908 0.00896 -2.78398 D9 0.00167 0.00000 0.00000 -0.00206 -0.00200 -0.00034 D10 2.90795 -0.00042 0.00000 -0.00813 -0.00817 2.89978 D11 -2.90423 0.00043 0.00000 0.00542 0.00556 -2.89866 D12 0.00206 0.00002 0.00000 -0.00065 -0.00060 0.00145 D13 0.98675 -0.00034 0.00000 -0.00415 -0.00396 0.98279 D14 3.01927 -0.00019 0.00000 -0.00129 -0.00164 3.01763 D15 3.10889 -0.00037 0.00000 -0.00107 -0.00081 3.10808 D16 -1.14177 -0.00022 0.00000 0.00179 0.00150 -1.14027 D17 -1.13817 -0.00027 0.00000 -0.00007 0.00014 -1.13803 D18 0.89434 -0.00012 0.00000 0.00279 0.00246 0.89680 D19 -0.55809 -0.00046 0.00000 -0.01545 -0.01545 -0.57354 D20 -2.73117 -0.00058 0.00000 -0.02084 -0.02076 -2.75193 D21 1.55331 -0.00052 0.00000 -0.02036 -0.02027 1.53303 D22 1.21996 0.00038 0.00000 0.00288 0.00267 1.22264 D23 -0.95312 0.00027 0.00000 -0.00251 -0.00263 -0.95575 D24 -2.95183 0.00032 0.00000 -0.00203 -0.00215 -2.95398 D25 1.35072 -0.00001 0.00000 -0.00904 -0.00903 1.34169 D26 -0.82236 -0.00013 0.00000 -0.01443 -0.01434 -0.83670 D27 -2.82107 -0.00008 0.00000 -0.01395 -0.01386 -2.83492 D28 2.97560 0.00009 0.00000 0.02495 0.02474 3.00034 D29 0.80252 -0.00003 0.00000 0.01956 0.01943 0.82196 D30 -1.19619 0.00003 0.00000 0.02004 0.01992 -1.17627 D31 1.14188 -0.00029 0.00000 -0.00681 -0.00676 1.13512 D32 -1.76238 0.00008 0.00000 -0.00153 -0.00140 -1.76378 D33 1.56987 -0.00055 0.00000 -0.01670 -0.01686 1.55302 D34 -1.33439 -0.00018 0.00000 -0.01142 -0.01149 -1.34588 D35 2.97651 0.00017 0.00000 0.01508 0.01493 2.99144 D36 0.07225 0.00053 0.00000 0.02036 0.02030 0.09255 D37 -0.58696 -0.00054 0.00000 -0.01125 -0.01131 -0.59827 D38 2.79197 -0.00017 0.00000 -0.00597 -0.00594 2.78602 D39 -0.99744 0.00031 0.00000 0.00757 0.00757 -0.98986 D40 -3.02722 0.00021 0.00000 0.00499 0.00520 -3.02202 D41 -3.12293 0.00027 0.00000 0.00610 0.00599 -3.11694 D42 1.13046 0.00017 0.00000 0.00352 0.00362 1.13409 D43 1.12605 0.00023 0.00000 0.00417 0.00412 1.13017 D44 -0.90374 0.00013 0.00000 0.00160 0.00175 -0.90198 D45 2.72928 0.00057 0.00000 0.01377 0.01374 2.74302 D46 -1.55610 0.00050 0.00000 0.01342 0.01339 -1.54271 D47 0.55446 0.00044 0.00000 0.00907 0.00907 0.56354 D48 0.95643 -0.00019 0.00000 0.00029 0.00038 0.95680 D49 2.95423 -0.00025 0.00000 -0.00005 0.00003 2.95426 D50 -1.21839 -0.00031 0.00000 -0.00441 -0.00429 -1.22268 D51 0.83566 0.00018 0.00000 0.00876 0.00879 0.84445 D52 2.83346 0.00012 0.00000 0.00842 0.00844 2.84190 D53 -1.33916 0.00006 0.00000 0.00406 0.00413 -1.33503 D54 -0.81808 -0.00016 0.00000 -0.01284 -0.01286 -0.83094 D55 1.17972 -0.00022 0.00000 -0.01318 -0.01321 1.16651 D56 -2.99290 -0.00028 0.00000 -0.01754 -0.01752 -3.01042 D57 -2.20041 0.00020 0.00000 -0.03969 -0.03859 -2.23900 D58 0.32935 0.00006 0.00000 -0.00835 -0.00757 0.32178 D59 1.49599 0.00087 0.00000 0.05391 0.05383 1.54981 D60 0.00619 0.00001 0.00000 -0.00173 -0.00181 0.00438 D61 -1.70319 0.00038 0.00000 -0.04715 -0.04660 -1.74979 D62 1.99659 0.00080 0.00000 0.01076 0.01062 2.00721 D63 1.68914 -0.00038 0.00000 0.07123 0.07044 1.75958 D64 -0.02024 -0.00002 0.00000 0.02580 0.02565 0.00541 D65 -2.60365 0.00041 0.00000 0.08371 0.08287 -2.52077 D66 -1.98551 -0.00078 0.00000 -0.01762 -0.01758 -2.00309 D67 2.58830 -0.00042 0.00000 -0.06304 -0.06237 2.52593 D68 0.00489 0.00001 0.00000 -0.00513 -0.00515 -0.00025 D69 -1.98599 -0.00009 0.00000 0.03781 0.03781 -1.94818 D70 2.71908 -0.00078 0.00000 -0.04213 -0.04285 2.67623 D71 0.02049 0.00008 0.00000 0.04318 0.04323 0.06371 D72 1.97523 -0.00008 0.00000 -0.03458 -0.03485 1.94037 D73 -0.02824 -0.00010 0.00000 -0.03507 -0.03507 -0.06330 D74 -2.70126 0.00074 0.00000 0.02346 0.02369 -2.67756 D75 0.00249 0.00001 0.00000 0.00349 0.00352 0.00602 D76 2.15713 -0.00005 0.00000 0.00671 0.00669 2.16382 D77 -2.09238 0.00006 0.00000 0.00786 0.00784 -2.08454 D78 -2.15352 0.00006 0.00000 0.00077 0.00081 -2.15271 D79 0.00112 0.00000 0.00000 0.00398 0.00398 0.00509 D80 2.03479 0.00011 0.00000 0.00514 0.00513 2.03992 D81 2.09652 -0.00005 0.00000 -0.00025 -0.00019 2.09633 D82 -2.03202 -0.00011 0.00000 0.00297 0.00297 -2.02905 D83 0.00165 0.00000 0.00000 0.00413 0.00412 0.00577 D84 -0.03745 -0.00016 0.00000 -0.06403 -0.06419 -0.10164 D85 -2.11609 -0.00062 0.00000 -0.06828 -0.06824 -2.18433 D86 2.04469 0.00015 0.00000 -0.06065 -0.06081 1.98388 D87 0.04037 0.00016 0.00000 0.06101 0.06108 0.10145 D88 2.11902 0.00062 0.00000 0.06527 0.06517 2.18419 D89 -2.04151 -0.00014 0.00000 0.05741 0.05752 -1.98399 Item Value Threshold Converged? Maximum Force 0.002500 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.114262 0.001800 NO RMS Displacement 0.022280 0.001200 NO Predicted change in Energy=-8.855673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120187 -0.701488 -0.661194 2 6 0 -1.178137 -1.361548 0.113060 3 6 0 -1.183801 1.365970 0.120173 4 6 0 -2.122634 0.705928 -0.657404 5 6 0 0.732449 -0.695828 -0.985146 6 1 0 0.449424 -1.356511 -1.786531 7 6 0 0.735978 0.691949 -0.990916 8 1 0 0.451047 1.344370 -1.798749 9 1 0 -1.079631 2.446030 0.026299 10 1 0 -1.066941 -2.439739 0.010618 11 6 0 -0.735083 0.778656 1.442532 12 1 0 0.249362 1.181351 1.705618 13 1 0 -1.421777 1.141532 2.219981 14 6 0 -0.736296 -0.779801 1.440317 15 1 0 0.246225 -1.184365 1.707279 16 1 0 -1.427893 -1.144280 2.212598 17 1 0 -2.687120 1.247647 -1.413923 18 1 0 -2.681693 -1.241052 -1.421446 19 8 0 1.808374 -1.149304 -0.225403 20 8 0 1.813449 1.147735 -0.235084 21 6 0 2.447079 0.000169 0.323210 22 1 0 3.512999 -0.003256 0.055502 23 1 0 2.332858 0.004956 1.415404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386580 0.000000 3 C 2.400362 2.727533 0.000000 4 C 1.407423 2.400030 1.386250 0.000000 5 C 2.870977 2.302081 3.024029 3.197472 0.000000 6 H 2.880684 2.501484 3.703357 3.484834 1.076487 7 C 3.195006 3.016529 2.318270 2.878035 1.387793 8 H 3.477184 3.692051 2.521003 2.886886 2.214395 9 H 3.385598 3.809839 1.089124 2.140854 3.765358 10 H 2.140601 1.088740 3.809079 3.384666 2.696400 11 C 2.921473 2.558176 1.514899 2.517999 3.197088 12 H 3.842089 3.322700 2.145152 3.381755 3.316230 13 H 3.490798 3.280836 2.125135 2.993375 4.276612 14 C 2.517466 1.515013 2.558784 2.920575 2.836747 15 H 3.382711 2.145165 3.326873 3.844011 2.779250 16 H 2.988983 2.125476 3.277069 3.484659 3.885068 17 H 2.164981 3.378847 2.151144 1.088313 3.956563 18 H 1.088302 2.151722 3.378880 2.164957 3.484822 19 O 3.977945 3.013113 3.924174 4.368219 1.393006 20 O 4.367458 3.920114 3.026111 3.983252 2.264923 21 C 4.724542 3.878225 3.884576 4.726730 2.266311 22 H 5.721361 4.884161 4.892739 5.724643 3.048617 23 H 4.963963 3.986291 3.987089 4.963799 2.969015 6 7 8 9 10 6 H 0.000000 7 C 2.216147 0.000000 8 H 2.700909 1.076770 0.000000 9 H 4.481482 2.721757 2.624391 0.000000 10 H 2.588916 3.749808 4.460670 4.885810 0.000000 11 C 4.048314 2.844856 3.497548 2.214625 3.538160 12 H 4.321560 2.783452 3.513950 2.487116 4.209273 13 H 5.078755 3.894597 4.438333 2.575076 4.222877 14 C 3.485839 3.200708 4.051350 3.538829 2.215572 15 H 3.503945 3.322750 4.327665 4.214659 2.485765 16 H 4.422940 4.279787 5.080817 4.217999 2.580159 17 H 4.093701 3.493613 3.163153 2.468680 4.272132 18 H 3.154443 3.949977 4.079316 4.272837 2.468822 19 O 2.080096 2.264124 3.245946 4.618480 3.160437 20 O 3.246352 1.392827 2.083232 3.181793 4.607275 21 C 3.206589 2.265691 3.208385 4.302101 4.289429 22 H 3.822287 3.047974 3.824905 5.205008 5.187901 23 H 3.956426 2.968562 3.958033 4.419676 4.416853 11 12 13 14 15 11 C 0.000000 12 H 1.095678 0.000000 13 H 1.098933 1.748960 0.000000 14 C 1.558459 2.210888 2.183868 0.000000 15 H 2.210544 2.365719 2.907729 1.095577 0.000000 16 H 2.184186 2.911834 2.285832 1.098895 1.749179 17 H 3.491381 4.284724 3.849366 4.007861 4.925555 18 H 4.008850 4.923175 4.530351 3.490989 4.285421 19 O 3.601140 3.404602 4.654214 3.063740 2.485316 20 O 3.073375 2.492754 4.061289 3.608818 3.415795 21 C 3.461947 2.852403 4.457409 3.462681 2.857013 22 H 4.536677 3.844152 5.508859 4.536215 3.846453 23 H 3.164112 2.410204 4.004551 3.167992 2.419444 16 17 18 19 20 16 H 0.000000 17 H 4.523121 0.000000 18 H 3.845472 2.488716 0.000000 19 O 4.051827 5.231388 4.647541 0.000000 20 O 4.663773 4.653468 5.226859 2.297065 0.000000 21 C 4.460377 5.561819 5.557765 1.424854 1.424811 22 H 5.510664 6.493492 6.487505 2.073181 2.073087 23 H 4.012419 5.894875 5.894571 2.073559 2.073606 21 22 23 21 C 0.000000 22 H 1.099029 0.000000 23 H 1.098161 1.800593 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109006 -0.705014 -0.726322 2 6 0 -1.190035 -1.363120 0.076793 3 6 0 -1.199451 1.364393 0.081142 4 6 0 -2.113393 0.702400 -0.723945 5 6 0 0.752138 -0.695867 -0.963549 6 1 0 0.494425 -1.357654 -1.772528 7 6 0 0.754041 0.691907 -0.970527 8 1 0 0.492914 1.343215 -1.787255 9 1 0 -1.093881 2.444504 -0.010552 10 1 0 -1.074382 -2.441256 -0.021203 11 6 0 -0.790315 0.778877 1.417068 12 1 0 0.185168 1.183116 1.709529 13 1 0 -1.500760 1.141549 2.172972 14 6 0 -0.789439 -0.779582 1.416296 15 1 0 0.185051 -1.182599 1.713340 16 1 0 -1.503684 -1.144274 2.167577 17 1 0 -2.655359 1.242683 -1.497762 18 1 0 -2.646477 -1.246013 -1.502754 19 8 0 1.805095 -1.147226 -0.171071 20 8 0 1.807482 1.149808 -0.182774 21 6 0 2.425362 0.003592 0.395584 22 1 0 3.498920 0.001336 0.160354 23 1 0 2.278037 0.009220 1.483803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9154980 1.0134078 0.9479864 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 650.7544004311 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002568 0.002542 -0.000483 Ang= 0.42 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=164757679. 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) = -500.488603752 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.000295539 -0.000170605 0.000035748 2 6 0.000182774 0.000045751 0.000180364 3 6 0.000068949 0.000139165 0.000214933 4 6 -0.000158128 0.000184340 0.000072235 5 6 0.000302679 -0.000786269 0.000266789 6 1 0.000300539 0.000444179 -0.000963820 7 6 -0.000003766 0.000644316 0.000120015 8 1 0.000258373 -0.000076184 -0.000390477 9 1 -0.000116139 0.000001384 0.000071796 10 1 -0.000381499 -0.000311432 0.000405101 11 6 -0.000047338 -0.000057672 0.000073285 12 1 -0.000010529 -0.000038645 -0.000032785 13 1 0.000011406 -0.000041257 -0.000017614 14 6 -0.000043082 0.000050143 0.000114055 15 1 -0.000010091 0.000052452 -0.000008478 16 1 -0.000018797 0.000051491 -0.000055229 17 1 0.000004758 -0.000003916 -0.000010178 18 1 0.000022031 -0.000000616 -0.000012140 19 8 0.000460815 0.000025001 0.000241892 20 8 0.000052077 -0.000044183 -0.000114510 21 6 -0.000389550 -0.000130289 -0.000358496 22 1 -0.000049830 0.000001294 0.000142095 23 1 -0.000140114 0.000021551 0.000025417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963820 RMS 0.000242886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502616 RMS 0.000106873 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 --- -0.02039 0.00103 0.00138 0.00449 0.00576 Eigenvalues --- 0.00770 0.01059 0.01163 0.01206 0.01258 Eigenvalues --- 0.01443 0.01886 0.02093 0.02565 0.02936 Eigenvalues --- 0.03112 0.03499 0.03674 0.03896 0.04694 Eigenvalues --- 0.05148 0.05696 0.05879 0.06335 0.07086 Eigenvalues --- 0.07415 0.07965 0.07997 0.09033 0.09305 Eigenvalues --- 0.09780 0.10044 0.10519 0.11122 0.11762 Eigenvalues --- 0.11810 0.12306 0.14985 0.17357 0.18634 Eigenvalues --- 0.23456 0.25000 0.26030 0.26179 0.28344 Eigenvalues --- 0.28897 0.29733 0.30318 0.30376 0.31322 Eigenvalues --- 0.31669 0.31873 0.32570 0.33614 0.34774 Eigenvalues --- 0.35023 0.35618 0.36114 0.36174 0.37511 Eigenvalues --- 0.43983 0.47561 0.48485 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 -0.48752 -0.44513 -0.23688 0.21944 -0.19746 D74 D63 D70 A29 R5 1 0.18708 0.17109 -0.16620 -0.14122 -0.13621 RFO step: Lambda0=5.831231359D-08 Lambda=-1.44306255D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02244641 RMS(Int)= 0.00061140 Iteration 2 RMS(Cart)= 0.00073726 RMS(Int)= 0.00017402 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62026 0.00016 0.00000 0.00029 0.00036 2.62061 R2 2.65964 0.00021 0.00000 0.00155 0.00167 2.66132 R3 2.05659 0.00000 0.00000 -0.00004 -0.00004 2.05655 R4 4.35030 0.00003 0.00000 0.02004 0.02004 4.37035 R5 4.72712 0.00035 0.00000 0.04057 0.04053 4.76765 R6 2.05742 0.00010 0.00000 0.00071 0.00075 2.05817 R7 2.86296 0.00006 0.00000 0.00031 0.00027 2.86323 R8 2.61963 0.00011 0.00000 0.00036 0.00041 2.62005 R9 4.38090 0.00008 0.00000 0.00493 0.00494 4.38584 R10 4.76401 0.00033 0.00000 0.02180 0.02179 4.78580 R11 2.05815 -0.00002 0.00000 -0.00018 -0.00018 2.05796 R12 2.86275 0.00002 0.00000 0.00037 0.00035 2.86309 R13 2.05661 0.00000 0.00000 -0.00003 -0.00003 2.05658 R14 2.03427 0.00015 0.00000 0.00161 0.00163 2.03590 R15 2.62255 0.00048 0.00000 0.00218 0.00216 2.62471 R16 2.63240 0.00014 0.00000 -0.00079 -0.00078 2.63162 R17 4.89234 0.00050 0.00000 0.06889 0.06888 4.96122 R18 2.03480 0.00009 0.00000 0.00105 0.00104 2.03584 R19 2.63206 -0.00028 0.00000 -0.00083 -0.00081 2.63125 R20 2.07053 -0.00003 0.00000 -0.00024 -0.00024 2.07029 R21 2.07668 -0.00003 0.00000 -0.00005 -0.00005 2.07664 R22 2.94506 -0.00008 0.00000 -0.00025 -0.00032 2.94474 R23 2.07034 -0.00003 0.00000 -0.00010 -0.00010 2.07024 R24 2.07661 -0.00004 0.00000 -0.00007 -0.00007 2.07654 R25 2.69258 -0.00022 0.00000 -0.00043 -0.00046 2.69212 R26 2.69250 -0.00005 0.00000 0.00034 0.00031 2.69281 R27 2.07686 -0.00008 0.00000 -0.00247 -0.00247 2.07439 R28 2.07522 0.00004 0.00000 0.00153 0.00153 2.07675 A1 2.06657 -0.00005 0.00000 0.00067 0.00066 2.06723 A2 2.09971 0.00001 0.00000 -0.00013 -0.00013 2.09959 A3 2.09067 0.00003 0.00000 -0.00015 -0.00015 2.09052 A4 1.73131 0.00013 0.00000 -0.00151 -0.00158 1.72973 A5 1.58785 0.00001 0.00000 -0.00489 -0.00490 1.58295 A6 2.08090 -0.00001 0.00000 0.00016 0.00022 2.08112 A7 2.09965 -0.00006 0.00000 -0.00155 -0.00157 2.09808 A8 1.72817 -0.00001 0.00000 0.00982 0.00984 1.73801 A9 1.63568 -0.00003 0.00000 0.00059 0.00063 1.63631 A10 2.06547 0.00001 0.00000 -0.00119 -0.00120 2.06428 A11 2.01852 0.00003 0.00000 -0.00241 -0.00249 2.01603 A12 1.72497 0.00008 0.00000 0.00157 0.00153 1.72650 A13 1.57895 0.00004 0.00000 0.00227 0.00227 1.58122 A14 2.08128 -0.00001 0.00000 0.00025 0.00032 2.08160 A15 2.10092 -0.00005 0.00000 -0.00191 -0.00193 2.09899 A16 1.73940 0.00002 0.00000 0.00096 0.00097 1.74037 A17 1.63119 -0.00003 0.00000 0.00225 0.00229 1.63347 A18 1.45138 0.00006 0.00000 0.00220 0.00220 1.45358 A19 2.05898 -0.00003 0.00000 0.00060 0.00062 2.05960 A20 2.01681 0.00002 0.00000 -0.00044 -0.00050 2.01631 A21 2.06743 0.00000 0.00000 0.00025 0.00023 2.06766 A22 2.09069 -0.00001 0.00000 -0.00025 -0.00023 2.09046 A23 2.09924 0.00001 0.00000 0.00019 0.00020 2.09944 A24 1.86844 -0.00007 0.00000 -0.00301 -0.00297 1.86547 A25 1.86158 -0.00006 0.00000 0.00523 0.00535 1.86694 A26 2.22851 -0.00031 0.00000 -0.01174 -0.01167 2.21684 A27 1.99247 0.00029 0.00000 0.00359 0.00366 1.99613 A28 1.90269 0.00002 0.00000 -0.00011 -0.00041 1.90229 A29 1.46461 -0.00023 0.00000 -0.01437 -0.01432 1.45029 A30 1.86152 0.00000 0.00000 0.00172 0.00171 1.86323 A31 1.86021 -0.00010 0.00000 0.00783 0.00799 1.86820 A32 2.22477 -0.00010 0.00000 -0.00583 -0.00577 2.21900 A33 1.90387 -0.00003 0.00000 -0.00187 -0.00221 1.90165 A34 1.99715 0.00010 0.00000 -0.00325 -0.00320 1.99395 A35 1.91053 -0.00001 0.00000 0.00047 0.00045 1.91099 A36 1.88014 -0.00001 0.00000 -0.00055 -0.00056 1.87958 A37 1.96733 0.00004 0.00000 0.00038 0.00042 1.96775 A38 1.84440 0.00002 0.00000 -0.00098 -0.00097 1.84343 A39 1.94827 -0.00004 0.00000 0.00162 0.00160 1.94987 A40 1.90787 -0.00002 0.00000 -0.00113 -0.00113 1.90674 A41 1.96650 0.00006 0.00000 0.00114 0.00116 1.96767 A42 1.91052 0.00000 0.00000 0.00057 0.00056 1.91108 A43 1.88050 -0.00002 0.00000 -0.00118 -0.00119 1.87931 A44 1.94790 -0.00005 0.00000 0.00204 0.00201 1.94991 A45 1.90834 -0.00002 0.00000 -0.00159 -0.00158 1.90675 A46 1.84490 0.00003 0.00000 -0.00126 -0.00126 1.84364 A47 1.86879 -0.00027 0.00000 -0.00346 -0.00470 1.86409 A48 1.86826 -0.00011 0.00000 -0.00262 -0.00387 1.86439 A49 1.87500 0.00038 0.00000 -0.00200 -0.00298 1.87203 A50 1.91607 -0.00008 0.00000 0.00017 0.00041 1.91648 A51 1.91753 -0.00010 0.00000 0.00180 0.00205 1.91958 A52 1.91599 -0.00007 0.00000 -0.00002 0.00025 1.91624 A53 1.91765 -0.00014 0.00000 0.00138 0.00161 1.91926 A54 1.92107 0.00001 0.00000 -0.00134 -0.00135 1.91972 D1 -1.14014 0.00001 0.00000 0.00062 0.00060 -1.13954 D2 -1.56289 0.00004 0.00000 0.00559 0.00556 -1.55733 D3 -2.98695 -0.00005 0.00000 -0.01018 -0.01021 -2.99715 D4 0.60219 0.00003 0.00000 -0.00003 -0.00004 0.60215 D5 1.75688 -0.00001 0.00000 0.00237 0.00237 1.75925 D6 1.33413 0.00002 0.00000 0.00734 0.00733 1.34146 D7 -0.08992 -0.00007 0.00000 -0.00843 -0.00844 -0.09836 D8 -2.78398 0.00002 0.00000 0.00172 0.00173 -2.78225 D9 -0.00034 -0.00001 0.00000 -0.00047 -0.00047 -0.00081 D10 2.89978 -0.00002 0.00000 0.00045 0.00047 2.90025 D11 -2.89866 0.00001 0.00000 -0.00222 -0.00223 -2.90089 D12 0.00145 0.00000 0.00000 -0.00129 -0.00129 0.00017 D13 0.98279 -0.00004 0.00000 0.00270 0.00275 0.98554 D14 3.01763 -0.00008 0.00000 0.00369 0.00346 3.02108 D15 3.10808 -0.00001 0.00000 0.00527 0.00538 3.11346 D16 -1.14027 -0.00006 0.00000 0.00626 0.00609 -1.13418 D17 -1.13803 0.00001 0.00000 0.00442 0.00449 -1.13354 D18 0.89680 -0.00003 0.00000 0.00541 0.00520 0.90200 D19 -0.57354 -0.00006 0.00000 0.00212 0.00211 -0.57143 D20 -2.75193 -0.00004 0.00000 -0.00179 -0.00178 -2.75371 D21 1.53303 -0.00006 0.00000 0.00003 0.00005 1.53309 D22 1.22264 0.00006 0.00000 0.00039 0.00033 1.22297 D23 -0.95575 0.00008 0.00000 -0.00352 -0.00356 -0.95931 D24 -2.95398 0.00006 0.00000 -0.00169 -0.00173 -2.95570 D25 1.34169 -0.00008 0.00000 -0.00690 -0.00691 1.33478 D26 -0.83670 -0.00006 0.00000 -0.01081 -0.01080 -0.84750 D27 -2.83492 -0.00009 0.00000 -0.00899 -0.00897 -2.84389 D28 3.00034 0.00004 0.00000 0.01130 0.01126 3.01161 D29 0.82196 0.00006 0.00000 0.00739 0.00737 0.82933 D30 -1.17627 0.00003 0.00000 0.00922 0.00920 -1.16707 D31 1.13512 -0.00003 0.00000 0.00177 0.00180 1.13692 D32 -1.76378 -0.00001 0.00000 0.00090 0.00091 -1.76286 D33 1.55302 -0.00005 0.00000 0.00020 0.00023 1.55325 D34 -1.34588 -0.00004 0.00000 -0.00066 -0.00065 -1.34653 D35 2.99144 0.00004 0.00000 0.00399 0.00402 2.99546 D36 0.09255 0.00005 0.00000 0.00312 0.00313 0.09568 D37 -0.59827 -0.00002 0.00000 -0.00138 -0.00137 -0.59964 D38 2.78602 -0.00001 0.00000 -0.00225 -0.00226 2.78376 D39 -0.98986 -0.00002 0.00000 0.00323 0.00321 -0.98666 D40 -3.02202 0.00006 0.00000 0.00077 0.00104 -3.02098 D41 -3.11694 -0.00004 0.00000 0.00221 0.00214 -3.11481 D42 1.13409 0.00004 0.00000 -0.00024 -0.00003 1.13405 D43 1.13017 -0.00006 0.00000 0.00202 0.00199 1.13216 D44 -0.90198 0.00002 0.00000 -0.00043 -0.00018 -0.90217 D45 2.74302 0.00003 0.00000 0.00622 0.00621 2.74923 D46 -1.54271 0.00004 0.00000 0.00501 0.00500 -1.53771 D47 0.56354 0.00004 0.00000 0.00347 0.00347 0.56701 D48 0.95680 -0.00003 0.00000 0.00335 0.00338 0.96019 D49 2.95426 -0.00002 0.00000 0.00215 0.00217 2.95643 D50 -1.22268 -0.00002 0.00000 0.00061 0.00065 -1.22203 D51 0.84445 0.00003 0.00000 0.00404 0.00403 0.84848 D52 2.84190 0.00005 0.00000 0.00283 0.00282 2.84472 D53 -1.33503 0.00005 0.00000 0.00129 0.00130 -1.33374 D54 -0.83094 -0.00004 0.00000 0.00122 0.00123 -0.82972 D55 1.16651 -0.00003 0.00000 0.00002 0.00002 1.16653 D56 -3.01042 -0.00003 0.00000 -0.00153 -0.00151 -3.01193 D57 -2.23900 -0.00002 0.00000 -0.00226 -0.00219 -2.24119 D58 0.32178 0.00007 0.00000 -0.00052 -0.00052 0.32127 D59 1.54981 -0.00005 0.00000 0.01197 0.01219 1.56200 D60 0.00438 0.00004 0.00000 -0.00352 -0.00354 0.00085 D61 -1.74979 -0.00009 0.00000 -0.01446 -0.01445 -1.76424 D62 2.00721 -0.00009 0.00000 0.00558 0.00559 2.01280 D63 1.75958 0.00002 0.00000 0.00428 0.00425 1.76384 D64 0.00541 -0.00010 0.00000 -0.00666 -0.00666 -0.00125 D65 -2.52077 -0.00010 0.00000 0.01338 0.01338 -2.50739 D66 -2.00309 0.00014 0.00000 -0.00802 -0.00804 -2.01112 D67 2.52593 0.00001 0.00000 -0.01895 -0.01895 2.50698 D68 -0.00025 0.00001 0.00000 0.00109 0.00109 0.00083 D69 -1.94818 0.00014 0.00000 0.05160 0.05159 -1.89660 D70 2.67623 -0.00009 0.00000 0.03449 0.03432 2.71056 D71 0.06371 0.00004 0.00000 0.05078 0.05071 0.11443 D72 1.94037 -0.00011 0.00000 -0.04734 -0.04735 1.89302 D73 -0.06330 -0.00005 0.00000 -0.05249 -0.05242 -0.11573 D74 -2.67756 0.00001 0.00000 -0.03424 -0.03417 -2.71173 D75 0.00602 0.00001 0.00000 -0.00347 -0.00347 0.00255 D76 2.16382 0.00001 0.00000 -0.00030 -0.00030 2.16352 D77 -2.08454 0.00001 0.00000 -0.00163 -0.00164 -2.08617 D78 -2.15271 0.00001 0.00000 -0.00563 -0.00562 -2.15833 D79 0.00509 0.00001 0.00000 -0.00245 -0.00245 0.00264 D80 2.03992 0.00001 0.00000 -0.00378 -0.00379 2.03613 D81 2.09633 0.00001 0.00000 -0.00469 -0.00468 2.09165 D82 -2.02905 0.00002 0.00000 -0.00152 -0.00151 -2.03056 D83 0.00577 0.00001 0.00000 -0.00285 -0.00285 0.00293 D84 -0.10164 -0.00009 0.00000 -0.08228 -0.08224 -0.18387 D85 -2.18433 -0.00018 0.00000 -0.08118 -0.08101 -2.26534 D86 1.98388 -0.00009 0.00000 -0.08079 -0.08091 1.90297 D87 0.10145 0.00011 0.00000 0.08297 0.08297 0.18442 D88 2.18419 0.00020 0.00000 0.08199 0.08186 2.26605 D89 -1.98399 0.00008 0.00000 0.08120 0.08137 -1.90263 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.183278 0.001800 NO RMS Displacement 0.022544 0.001200 NO Predicted change in Energy=-7.671595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120458 -0.703281 -0.651189 2 6 0 -1.172814 -1.363621 0.116306 3 6 0 -1.177073 1.366072 0.120105 4 6 0 -2.122116 0.705026 -0.649445 5 6 0 0.736455 -0.694992 -1.004476 6 1 0 0.450082 -1.344053 -1.815274 7 6 0 0.737906 0.693944 -1.005777 8 1 0 0.454377 1.343918 -1.816804 9 1 0 -1.075570 2.446330 0.026715 10 1 0 -1.069941 -2.443712 0.021250 11 6 0 -0.721682 0.779254 1.440613 12 1 0 0.262201 1.184764 1.700925 13 1 0 -1.406421 1.140564 2.220477 14 6 0 -0.721149 -0.779034 1.439166 15 1 0 0.262284 -1.184390 1.701311 16 1 0 -1.407885 -1.142255 2.216311 17 1 0 -2.692762 1.245720 -1.402044 18 1 0 -2.689679 -1.243501 -1.405184 19 8 0 1.823591 -1.148655 -0.261755 20 8 0 1.826692 1.145827 -0.264754 21 6 0 2.422877 -0.001668 0.333887 22 1 0 3.503266 -0.003285 0.139605 23 1 0 2.235871 0.000147 1.416827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386769 0.000000 3 C 2.401477 2.729698 0.000000 4 C 1.408309 2.401427 1.386469 0.000000 5 C 2.878686 2.312687 3.028904 3.202737 0.000000 6 H 2.893676 2.522930 3.706494 3.489138 1.077350 7 C 3.201284 3.023821 2.320886 2.882156 1.388938 8 H 3.489908 3.703435 2.532535 2.899866 2.212826 9 H 3.386944 3.812244 1.089028 2.141166 3.770238 10 H 2.141229 1.089135 3.812571 3.386954 2.715364 11 C 2.920638 2.559145 1.515084 2.516957 3.205936 12 H 3.843725 3.326342 2.145548 3.382212 3.328303 13 H 3.486557 3.279184 2.124858 2.989711 4.285033 14 C 2.516623 1.515157 2.559154 2.920179 2.846588 15 H 3.382777 2.145663 3.328185 3.844647 2.790274 16 H 2.987142 2.124684 3.277050 3.483552 3.895087 17 H 2.165622 3.379983 2.151449 1.088297 3.960297 18 H 1.088282 2.151799 3.379993 2.165647 3.492824 19 O 3.988176 3.027802 3.933657 4.376648 1.392591 20 O 4.375903 3.929322 3.036318 3.991914 2.263719 21 C 4.701546 3.851136 3.856949 4.703543 2.261843 22 H 5.722030 4.869988 4.876586 5.724442 3.072886 23 H 4.873306 3.894913 3.898131 4.874258 2.931583 6 7 8 9 10 6 H 0.000000 7 C 2.211687 0.000000 8 H 2.687975 1.077321 0.000000 9 H 4.481912 2.724994 2.637160 0.000000 10 H 2.625365 3.764038 4.477514 4.890048 0.000000 11 C 4.059836 2.850000 3.508950 2.214382 3.538840 12 H 4.335190 2.791673 3.526568 2.486796 4.214469 13 H 5.089913 3.899529 4.450119 2.574311 4.218631 14 C 3.504627 3.205660 4.060804 3.538870 2.214338 15 H 3.525213 3.329066 4.336631 4.216188 2.486628 16 H 4.443696 4.284611 5.090686 4.216954 2.574157 17 H 4.093305 3.497280 3.175870 2.469438 4.274485 18 H 3.168025 3.957469 4.092585 4.274404 2.469569 19 O 2.082818 2.264388 3.241272 4.627339 3.182734 20 O 3.240166 1.392396 2.081189 3.193647 4.621371 21 C 3.211357 2.262234 3.211085 4.280908 4.273301 22 H 3.865378 3.073312 3.864999 5.194141 5.184971 23 H 3.929681 2.931597 3.928843 4.345326 4.341483 11 12 13 14 15 11 C 0.000000 12 H 1.095548 0.000000 13 H 1.098909 1.748195 0.000000 14 C 1.558289 2.211786 2.182865 0.000000 15 H 2.211797 2.369154 2.908525 1.095524 0.000000 16 H 2.182837 2.910297 2.282823 1.098858 1.748275 17 H 3.490480 4.285317 3.845568 4.007413 4.926311 18 H 4.007881 4.925239 4.525034 3.490153 4.285777 19 O 3.618467 3.425624 4.672791 3.083092 2.508502 20 O 3.088181 2.512577 4.077918 3.619383 3.426761 21 C 3.423877 2.818676 4.418986 3.422110 2.817240 22 H 4.489452 3.788626 5.453755 4.487353 3.786542 23 H 3.058544 2.319354 3.900346 3.058037 2.319290 16 17 18 19 20 16 H 0.000000 17 H 4.521706 0.000000 18 H 3.842977 2.489225 0.000000 19 O 4.072258 5.237436 4.656826 0.000000 20 O 4.674771 4.661423 5.235176 2.294487 0.000000 21 C 4.418053 5.544293 5.541186 1.424610 1.424975 22 H 5.452464 6.505956 6.502083 2.072263 2.072406 23 H 3.901438 5.812823 5.811321 2.075418 2.075506 21 22 23 21 C 0.000000 22 H 1.097720 0.000000 23 H 1.098969 1.799332 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108816 -0.706960 -0.724054 2 6 0 -1.189468 -1.364764 0.079204 3 6 0 -1.197146 1.364923 0.077974 4 6 0 -2.112230 0.701344 -0.724884 5 6 0 0.759214 -0.695665 -0.971257 6 1 0 0.503862 -1.346496 -1.790950 7 6 0 0.759044 0.693268 -0.974980 8 1 0 0.504980 1.341472 -1.797114 9 1 0 -1.093551 2.445145 -0.013517 10 1 0 -1.081845 -2.444888 -0.010049 11 6 0 -0.790293 0.780979 1.415493 12 1 0 0.182780 1.188187 1.711358 13 1 0 -1.503893 1.142775 2.168805 14 6 0 -0.787834 -0.777308 1.416846 15 1 0 0.185697 -1.180960 1.715971 16 1 0 -1.502457 -1.140048 2.168658 17 1 0 -2.655246 1.240006 -1.499073 18 1 0 -2.649056 -1.249211 -1.497656 19 8 0 1.818628 -1.146658 -0.187957 20 8 0 1.819079 1.147818 -0.194931 21 6 0 2.394051 0.002121 0.427434 22 1 0 3.480899 0.001536 0.273320 23 1 0 2.167045 0.005581 1.502696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9090398 1.0133835 0.9495662 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 650.6144765379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000311 0.001368 0.000002 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=164757679. 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) = -500.488656964 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 0.000145279 0.000143773 0.000128932 2 6 -0.000271185 0.000051221 0.000023885 3 6 -0.000066190 -0.000119819 -0.000032619 4 6 0.000175616 -0.000195968 0.000059465 5 6 -0.000445919 -0.000044368 -0.000352976 6 1 0.000281267 -0.000082746 0.000104216 7 6 0.000100285 0.000044942 -0.000166840 8 1 -0.000080287 -0.000019332 0.000098277 9 1 -0.000022458 0.000006794 -0.000052049 10 1 -0.000027433 0.000047677 -0.000027673 11 6 -0.000048196 0.000010469 0.000080951 12 1 -0.000006297 -0.000035236 -0.000009708 13 1 -0.000039820 -0.000004252 -0.000004748 14 6 -0.000078150 0.000008603 0.000117730 15 1 -0.000017537 0.000048505 -0.000001313 16 1 -0.000048933 -0.000001602 0.000000109 17 1 0.000023168 -0.000007645 -0.000020809 18 1 0.000018778 0.000009044 -0.000018687 19 8 0.000247564 -0.000115843 0.000304822 20 8 0.000402370 0.000100487 0.000645736 21 6 0.000033096 0.000166487 -0.000559137 22 1 -0.000124776 0.000005204 -0.000157409 23 1 -0.000150243 -0.000016398 -0.000160155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645736 RMS 0.000167643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413290 RMS 0.000095882 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02035 0.00138 0.00188 0.00445 0.00551 Eigenvalues --- 0.00760 0.01064 0.01164 0.01202 0.01260 Eigenvalues --- 0.01442 0.01893 0.02093 0.02564 0.02937 Eigenvalues --- 0.03114 0.03498 0.03673 0.03896 0.04687 Eigenvalues --- 0.05147 0.05693 0.05871 0.06311 0.07085 Eigenvalues --- 0.07413 0.07965 0.08000 0.09041 0.09302 Eigenvalues --- 0.09776 0.10043 0.10519 0.11122 0.11760 Eigenvalues --- 0.11810 0.12293 0.14983 0.17355 0.18627 Eigenvalues --- 0.23387 0.24998 0.26027 0.26149 0.28320 Eigenvalues --- 0.28893 0.29725 0.30235 0.30373 0.31322 Eigenvalues --- 0.31664 0.31870 0.32570 0.33615 0.34741 Eigenvalues --- 0.35018 0.35597 0.36113 0.36172 0.37478 Eigenvalues --- 0.43947 0.47559 0.48489 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 0.48804 0.44638 0.23519 -0.21792 0.19602 D74 D63 D70 A29 R5 1 -0.18852 -0.17008 0.16854 0.14066 0.13796 RFO step: Lambda0=1.971561080D-07 Lambda=-2.88370367D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00889780 RMS(Int)= 0.00009398 Iteration 2 RMS(Cart)= 0.00011234 RMS(Int)= 0.00002819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62061 -0.00021 0.00000 0.00002 0.00003 2.62064 R2 2.66132 -0.00023 0.00000 -0.00128 -0.00126 2.66006 R3 2.05655 0.00000 0.00000 0.00002 0.00002 2.05657 R4 4.37035 0.00021 0.00000 -0.00413 -0.00412 4.36623 R5 4.76765 0.00008 0.00000 0.00547 0.00546 4.77311 R6 2.05817 -0.00001 0.00000 -0.00022 -0.00021 2.05795 R7 2.86323 0.00006 0.00000 0.00014 0.00014 2.86337 R8 2.62005 -0.00017 0.00000 0.00002 0.00003 2.62008 R9 4.38584 0.00013 0.00000 -0.00158 -0.00157 4.38427 R10 4.78580 -0.00005 0.00000 -0.00289 -0.00289 4.78291 R11 2.05796 0.00001 0.00000 0.00007 0.00007 2.05804 R12 2.86309 0.00002 0.00000 -0.00008 -0.00008 2.86302 R13 2.05658 0.00000 0.00000 0.00003 0.00003 2.05661 R14 2.03590 -0.00016 0.00000 -0.00003 -0.00002 2.03587 R15 2.62471 0.00019 0.00000 0.00060 0.00060 2.62531 R16 2.63162 0.00013 0.00000 0.00137 0.00137 2.63299 R17 4.96122 -0.00003 0.00000 0.00477 0.00477 4.96599 R18 2.03584 -0.00012 0.00000 -0.00013 -0.00013 2.03571 R19 2.63125 0.00033 0.00000 0.00077 0.00077 2.63202 R20 2.07029 -0.00002 0.00000 0.00001 0.00001 2.07030 R21 2.07664 0.00002 0.00000 0.00000 0.00000 2.07663 R22 2.94474 -0.00005 0.00000 -0.00012 -0.00013 2.94461 R23 2.07024 -0.00003 0.00000 0.00000 0.00000 2.07024 R24 2.07654 0.00003 0.00000 0.00001 0.00001 2.07655 R25 2.69212 -0.00016 0.00000 -0.00061 -0.00061 2.69151 R26 2.69281 -0.00038 0.00000 -0.00116 -0.00117 2.69164 R27 2.07439 -0.00010 0.00000 0.00071 0.00071 2.07510 R28 2.07675 -0.00013 0.00000 -0.00075 -0.00075 2.07600 A1 2.06723 0.00005 0.00000 -0.00015 -0.00015 2.06707 A2 2.09959 -0.00002 0.00000 -0.00008 -0.00008 2.09951 A3 2.09052 -0.00003 0.00000 0.00007 0.00007 2.09059 A4 1.72973 -0.00012 0.00000 -0.00055 -0.00056 1.72918 A5 1.58295 -0.00003 0.00000 0.00030 0.00030 1.58325 A6 2.08112 0.00003 0.00000 -0.00060 -0.00059 2.08053 A7 2.09808 -0.00005 0.00000 -0.00001 -0.00001 2.09807 A8 1.73801 -0.00003 0.00000 0.00037 0.00037 1.73838 A9 1.63631 0.00018 0.00000 0.00110 0.00110 1.63742 A10 2.06428 0.00012 0.00000 0.00043 0.00043 2.06471 A11 2.01603 0.00001 0.00000 0.00023 0.00022 2.01625 A12 1.72650 -0.00009 0.00000 -0.00027 -0.00028 1.72622 A13 1.58122 -0.00006 0.00000 -0.00008 -0.00008 1.58113 A14 2.08160 0.00002 0.00000 -0.00065 -0.00064 2.08096 A15 2.09899 -0.00006 0.00000 0.00026 0.00026 2.09924 A16 1.74037 -0.00005 0.00000 0.00001 0.00001 1.74038 A17 1.63347 0.00018 0.00000 0.00044 0.00044 1.63392 A18 1.45358 -0.00005 0.00000 -0.00060 -0.00060 1.45298 A19 2.05960 0.00016 0.00000 0.00057 0.00057 2.06018 A20 2.01631 0.00002 0.00000 0.00033 0.00033 2.01664 A21 2.06766 0.00007 0.00000 0.00009 0.00009 2.06775 A22 2.09046 -0.00003 0.00000 0.00005 0.00005 2.09051 A23 2.09944 -0.00003 0.00000 -0.00023 -0.00023 2.09921 A24 1.86547 -0.00004 0.00000 0.00096 0.00096 1.86643 A25 1.86694 0.00014 0.00000 -0.00262 -0.00260 1.86434 A26 2.21684 0.00020 0.00000 0.00077 0.00077 2.21761 A27 1.99613 -0.00017 0.00000 -0.00265 -0.00262 1.99351 A28 1.90229 -0.00007 0.00000 -0.00045 -0.00050 1.90179 A29 1.45029 0.00011 0.00000 -0.00392 -0.00391 1.44639 A30 1.86323 -0.00006 0.00000 -0.00104 -0.00104 1.86219 A31 1.86820 0.00012 0.00000 -0.00337 -0.00334 1.86486 A32 2.21900 0.00003 0.00000 0.00034 0.00036 2.21935 A33 1.90165 0.00003 0.00000 0.00130 0.00124 1.90290 A34 1.99395 -0.00005 0.00000 0.00134 0.00136 1.99531 A35 1.91099 0.00002 0.00000 -0.00008 -0.00008 1.91090 A36 1.87958 -0.00001 0.00000 0.00008 0.00008 1.87966 A37 1.96775 -0.00002 0.00000 -0.00032 -0.00031 1.96744 A38 1.84343 0.00001 0.00000 0.00090 0.00090 1.84434 A39 1.94987 0.00000 0.00000 -0.00104 -0.00104 1.94883 A40 1.90674 0.00000 0.00000 0.00058 0.00058 1.90732 A41 1.96767 -0.00002 0.00000 -0.00018 -0.00017 1.96750 A42 1.91108 0.00004 0.00000 -0.00015 -0.00015 1.91093 A43 1.87931 -0.00002 0.00000 0.00003 0.00002 1.87933 A44 1.94991 -0.00002 0.00000 -0.00114 -0.00114 1.94877 A45 1.90675 0.00002 0.00000 0.00065 0.00065 1.90740 A46 1.84364 0.00001 0.00000 0.00091 0.00092 1.84456 A47 1.86409 -0.00012 0.00000 0.00198 0.00178 1.86587 A48 1.86439 -0.00021 0.00000 0.00148 0.00127 1.86566 A49 1.87203 0.00041 0.00000 0.00303 0.00287 1.87490 A50 1.91648 -0.00008 0.00000 -0.00034 -0.00030 1.91618 A51 1.91958 -0.00022 0.00000 -0.00203 -0.00200 1.91759 A52 1.91624 -0.00010 0.00000 -0.00028 -0.00023 1.91601 A53 1.91926 -0.00018 0.00000 -0.00194 -0.00190 1.91736 A54 1.91972 0.00018 0.00000 0.00156 0.00156 1.92128 D1 -1.13954 -0.00009 0.00000 -0.00026 -0.00027 -1.13980 D2 -1.55733 -0.00007 0.00000 -0.00004 -0.00004 -1.55737 D3 -2.99715 0.00000 0.00000 -0.00016 -0.00016 -2.99732 D4 0.60215 0.00004 0.00000 0.00070 0.00069 0.60284 D5 1.75925 -0.00008 0.00000 -0.00098 -0.00098 1.75827 D6 1.34146 -0.00005 0.00000 -0.00076 -0.00076 1.34070 D7 -0.09836 0.00002 0.00000 -0.00088 -0.00088 -0.09925 D8 -2.78225 0.00005 0.00000 -0.00002 -0.00002 -2.78227 D9 -0.00081 -0.00001 0.00000 -0.00030 -0.00030 -0.00111 D10 2.90025 0.00002 0.00000 -0.00074 -0.00074 2.89951 D11 -2.90089 -0.00002 0.00000 0.00044 0.00043 -2.90046 D12 0.00017 0.00001 0.00000 -0.00001 -0.00001 0.00016 D13 0.98554 0.00005 0.00000 0.00123 0.00124 0.98678 D14 3.02108 0.00001 0.00000 -0.00011 -0.00014 3.02094 D15 3.11346 0.00003 0.00000 0.00055 0.00056 3.11402 D16 -1.13418 0.00000 0.00000 -0.00079 -0.00082 -1.13500 D17 -1.13354 0.00008 0.00000 0.00109 0.00110 -1.13244 D18 0.90200 0.00004 0.00000 -0.00025 -0.00028 0.90172 D19 -0.57143 -0.00001 0.00000 -0.00082 -0.00082 -0.57225 D20 -2.75371 0.00001 0.00000 0.00091 0.00091 -2.75280 D21 1.53309 -0.00001 0.00000 -0.00011 -0.00010 1.53298 D22 1.22297 -0.00005 0.00000 -0.00080 -0.00080 1.22217 D23 -0.95931 -0.00003 0.00000 0.00093 0.00093 -0.95838 D24 -2.95570 -0.00005 0.00000 -0.00008 -0.00009 -2.95579 D25 1.33478 0.00001 0.00000 -0.00007 -0.00007 1.33472 D26 -0.84750 0.00003 0.00000 0.00166 0.00166 -0.84583 D27 -2.84389 0.00000 0.00000 0.00065 0.00065 -2.84324 D28 3.01161 0.00001 0.00000 0.00021 0.00021 3.01182 D29 0.82933 0.00003 0.00000 0.00194 0.00194 0.83127 D30 -1.16707 0.00001 0.00000 0.00092 0.00092 -1.16614 D31 1.13692 0.00012 0.00000 0.00041 0.00041 1.13733 D32 -1.76286 0.00009 0.00000 0.00082 0.00082 -1.76205 D33 1.55325 0.00010 0.00000 0.00073 0.00074 1.55399 D34 -1.34653 0.00007 0.00000 0.00114 0.00114 -1.34539 D35 2.99546 0.00001 0.00000 0.00004 0.00004 2.99551 D36 0.09568 -0.00002 0.00000 0.00045 0.00045 0.09613 D37 -0.59964 -0.00003 0.00000 -0.00001 -0.00001 -0.59965 D38 2.78376 -0.00006 0.00000 0.00040 0.00040 2.78416 D39 -0.98666 0.00004 0.00000 0.00075 0.00075 -0.98591 D40 -3.02098 -0.00001 0.00000 0.00141 0.00145 -3.01953 D41 -3.11481 0.00007 0.00000 0.00151 0.00150 -3.11331 D42 1.13405 0.00001 0.00000 0.00217 0.00220 1.13625 D43 1.13216 0.00001 0.00000 0.00107 0.00106 1.13322 D44 -0.90217 -0.00005 0.00000 0.00173 0.00177 -0.90040 D45 2.74923 0.00000 0.00000 -0.00192 -0.00192 2.74731 D46 -1.53771 0.00002 0.00000 -0.00085 -0.00086 -1.53857 D47 0.56701 0.00000 0.00000 -0.00027 -0.00027 0.56674 D48 0.96019 0.00000 0.00000 -0.00192 -0.00192 0.95827 D49 2.95643 0.00002 0.00000 -0.00085 -0.00085 2.95558 D50 -1.22203 0.00000 0.00000 -0.00027 -0.00027 -1.22230 D51 0.84848 -0.00001 0.00000 -0.00246 -0.00246 0.84602 D52 2.84472 0.00001 0.00000 -0.00139 -0.00139 2.84333 D53 -1.33374 -0.00001 0.00000 -0.00081 -0.00081 -1.33455 D54 -0.82972 -0.00004 0.00000 -0.00221 -0.00221 -0.83192 D55 1.16653 -0.00002 0.00000 -0.00114 -0.00114 1.16539 D56 -3.01193 -0.00004 0.00000 -0.00056 -0.00056 -3.01249 D57 -2.24119 0.00007 0.00000 -0.00448 -0.00449 -2.24568 D58 0.32127 -0.00005 0.00000 -0.00085 -0.00085 0.32042 D59 1.56200 0.00018 0.00000 -0.00005 -0.00002 1.56198 D60 0.00085 -0.00004 0.00000 -0.00102 -0.00102 -0.00018 D61 -1.76424 0.00008 0.00000 0.00069 0.00069 -1.76355 D62 2.01280 0.00008 0.00000 -0.00485 -0.00485 2.00796 D63 1.76384 -0.00001 0.00000 0.00671 0.00671 1.77055 D64 -0.00125 0.00011 0.00000 0.00843 0.00843 0.00718 D65 -2.50739 0.00011 0.00000 0.00288 0.00289 -2.50450 D66 -2.01112 -0.00015 0.00000 0.00176 0.00175 -2.00937 D67 2.50698 -0.00003 0.00000 0.00348 0.00347 2.51044 D68 0.00083 -0.00003 0.00000 -0.00207 -0.00207 -0.00123 D69 -1.89660 -0.00008 0.00000 -0.01862 -0.01861 -1.91521 D70 2.71056 -0.00007 0.00000 -0.02210 -0.02211 2.68845 D71 0.11443 -0.00009 0.00000 -0.01909 -0.01909 0.09534 D72 1.89302 0.00014 0.00000 0.02003 0.02002 1.91304 D73 -0.11573 0.00013 0.00000 0.02236 0.02236 -0.09337 D74 -2.71173 0.00011 0.00000 0.01800 0.01801 -2.69372 D75 0.00255 0.00000 0.00000 0.00058 0.00058 0.00313 D76 2.16352 0.00001 0.00000 -0.00063 -0.00063 2.16289 D77 -2.08617 0.00002 0.00000 0.00022 0.00022 -2.08595 D78 -2.15833 -0.00001 0.00000 0.00173 0.00173 -2.15660 D79 0.00264 0.00000 0.00000 0.00052 0.00052 0.00316 D80 2.03613 0.00001 0.00000 0.00137 0.00137 2.03750 D81 2.09165 -0.00002 0.00000 0.00088 0.00088 2.09253 D82 -2.03056 -0.00001 0.00000 -0.00033 -0.00033 -2.03090 D83 0.00293 0.00000 0.00000 0.00052 0.00052 0.00345 D84 -0.18387 0.00011 0.00000 0.03238 0.03240 -0.15147 D85 -2.26534 0.00004 0.00000 0.03112 0.03115 -2.23419 D86 1.90297 0.00001 0.00000 0.03070 0.03069 1.93366 D87 0.18442 -0.00014 0.00000 -0.03370 -0.03371 0.15071 D88 2.26605 -0.00006 0.00000 -0.03249 -0.03251 2.23354 D89 -1.90263 -0.00002 0.00000 -0.03196 -0.03194 -1.93456 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.071000 0.001800 NO RMS Displacement 0.008891 0.001200 NO Predicted change in Energy=-1.444610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120440 -0.703176 -0.653858 2 6 0 -1.174980 -1.363211 0.116614 3 6 0 -1.179652 1.365752 0.120201 4 6 0 -2.122126 0.704464 -0.652316 5 6 0 0.734954 -0.695020 -0.998784 6 1 0 0.455977 -1.344309 -1.811957 7 6 0 0.737943 0.694230 -0.999860 8 1 0 0.456324 1.344910 -1.810895 9 1 0 -1.078466 2.446049 0.026482 10 1 0 -1.072259 -2.443224 0.021804 11 6 0 -0.728310 0.779558 1.442328 12 1 0 0.255547 1.183927 1.704539 13 1 0 -1.414998 1.141695 2.220089 14 6 0 -0.727981 -0.778663 1.441157 15 1 0 0.255210 -1.182942 1.705867 16 1 0 -1.417144 -1.142326 2.215947 17 1 0 -2.689973 1.245101 -1.407090 18 1 0 -2.686833 -1.243583 -1.409856 19 8 0 1.818749 -1.149577 -0.250385 20 8 0 1.821953 1.146574 -0.251387 21 6 0 2.432978 -0.002147 0.328164 22 1 0 3.508135 -0.003646 0.104901 23 1 0 2.273443 -0.001313 1.415089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386783 0.000000 3 C 2.400981 2.728969 0.000000 4 C 1.407642 2.400754 1.386485 0.000000 5 C 2.876163 2.310507 3.027314 3.200236 0.000000 6 H 2.896579 2.525820 3.708497 3.491255 1.077337 7 C 3.200439 3.023053 2.320054 2.881126 1.389254 8 H 3.488997 3.702751 2.531005 2.898428 2.213250 9 H 3.386176 3.811549 1.089066 2.140820 3.769083 10 H 2.140787 1.089022 3.811760 3.385942 2.713639 11 C 2.920706 2.559003 1.515042 2.517121 3.205394 12 H 3.842981 3.325031 2.145457 3.382008 3.326895 13 H 3.487229 3.279752 2.124881 2.990303 4.284503 14 C 2.516690 1.515230 2.558798 2.919921 2.846136 15 H 3.382631 2.145616 3.327012 3.843834 2.789867 16 H 2.987183 2.124767 3.277043 3.483471 3.894369 17 H 2.165066 3.379374 2.151336 1.088312 3.957387 18 H 1.088290 2.151772 3.379541 2.165098 3.489775 19 O 3.984880 3.023697 3.931237 4.373730 1.393317 20 O 4.373330 3.926328 3.032450 3.988981 2.265312 21 C 4.710565 3.861944 3.868526 4.712708 2.263659 22 H 5.722404 4.876487 4.883732 5.724914 3.063764 23 H 4.907072 3.928413 3.933125 4.908494 2.945329 6 7 8 9 10 6 H 0.000000 7 C 2.212385 0.000000 8 H 2.689219 1.077252 0.000000 9 H 4.483435 2.724260 2.635155 0.000000 10 H 2.627890 3.763542 4.477199 4.889280 0.000000 11 C 4.062477 2.849817 3.508054 2.214593 3.538717 12 H 4.335654 2.790391 3.524841 2.487654 4.213181 13 H 5.092952 3.899160 4.448818 2.574200 4.219191 14 C 3.507773 3.205762 4.060540 3.538774 2.214465 15 H 3.527242 3.328327 4.335678 4.215283 2.487278 16 H 4.446729 4.284712 5.090353 4.217215 2.574014 17 H 4.094626 3.495698 3.173674 2.468677 4.273462 18 H 3.170030 3.956300 4.091524 4.273558 2.468935 19 O 2.081724 2.264835 3.242508 4.625910 3.178921 20 O 3.241260 1.392804 2.082389 3.190342 4.619280 21 C 3.207811 2.263124 3.208940 4.291260 4.282453 22 H 3.845438 3.062922 3.847392 5.200391 5.190227 23 H 3.939626 2.945084 3.939697 4.376426 4.370114 11 12 13 14 15 11 C 0.000000 12 H 1.095556 0.000000 13 H 1.098907 1.748799 0.000000 14 C 1.558222 2.210986 2.183232 0.000000 15 H 2.210921 2.366870 2.908257 1.095526 0.000000 16 H 2.183259 2.910479 2.284025 1.098861 1.748886 17 H 3.490565 4.285099 3.846126 4.007187 4.925445 18 H 4.007976 4.924415 4.525883 3.490205 4.285677 19 O 3.615847 3.422071 4.670149 3.079728 2.504534 20 O 3.083377 2.506127 4.072600 3.615717 3.422305 21 C 3.441826 2.835910 4.437868 3.439970 2.834610 22 H 4.511052 3.814250 5.479331 4.508982 3.812526 23 H 3.101777 2.358067 3.944501 3.100564 2.356706 16 17 18 19 20 16 H 0.000000 17 H 4.521759 0.000000 18 H 3.843021 2.488687 0.000000 19 O 4.068643 5.234599 4.653330 0.000000 20 O 4.671034 4.658631 5.232978 2.296153 0.000000 21 C 4.437024 5.550799 5.547463 1.424287 1.424356 22 H 5.478274 6.500926 6.496889 2.072055 2.071993 23 H 3.945088 5.844121 5.841908 2.073418 2.073314 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.098571 1.800295 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108210 -0.708089 -0.724949 2 6 0 -1.189925 -1.364336 0.080818 3 6 0 -1.198245 1.364615 0.075409 4 6 0 -2.111768 0.699546 -0.728021 5 6 0 0.757640 -0.697020 -0.968048 6 1 0 0.508626 -1.349287 -1.788532 7 6 0 0.758872 0.692223 -0.973510 8 1 0 0.505462 1.339919 -1.796156 9 1 0 -1.095182 2.444750 -0.018143 10 1 0 -1.082500 -2.444500 -0.006782 11 6 0 -0.793496 0.783273 1.414653 12 1 0 0.179880 1.189857 1.710407 13 1 0 -1.507903 1.146920 2.166304 14 6 0 -0.791115 -0.774943 1.418535 15 1 0 0.182552 -1.176994 1.719378 16 1 0 -1.506952 -1.137103 2.169476 17 1 0 -2.653084 1.236975 -1.504273 18 1 0 -2.646635 -1.251697 -1.498875 19 8 0 1.814693 -1.147666 -0.180082 20 8 0 1.814966 1.148473 -0.188396 21 6 0 2.406456 0.002465 0.416249 22 1 0 3.488880 0.001765 0.231402 23 1 0 2.208329 0.006538 1.496799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9105573 1.0126969 0.9484970 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 650.5286307736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000696 -0.000043 -0.000029 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488667727 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000043819 -0.000019518 -0.000029695 2 6 0.000003329 0.000041537 0.000033644 3 6 0.000084786 -0.000002460 0.000004422 4 6 0.000014218 0.000020496 -0.000048813 5 6 0.000167978 -0.000064557 0.000014259 6 1 -0.000071437 0.000023671 -0.000017493 7 6 -0.000076235 0.000052750 0.000124558 8 1 -0.000001633 0.000004756 0.000014237 9 1 0.000001307 -0.000001138 -0.000004996 10 1 0.000011431 -0.000039648 0.000003014 11 6 0.000010350 -0.000022969 -0.000025922 12 1 0.000009972 0.000003788 0.000003805 13 1 0.000012463 0.000000856 0.000003390 14 6 0.000013028 0.000018227 -0.000007215 15 1 -0.000000607 0.000003231 0.000010372 16 1 0.000003849 -0.000002815 -0.000005033 17 1 -0.000003835 -0.000000947 0.000000334 18 1 -0.000002254 -0.000000237 0.000001921 19 8 -0.000055801 0.000035147 -0.000107874 20 8 -0.000165336 0.000002958 -0.000181823 21 6 0.000016617 -0.000058630 0.000127276 22 1 0.000023201 -0.000000228 0.000043843 23 1 0.000048429 0.000005729 0.000043788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181823 RMS 0.000051963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127729 RMS 0.000023492 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02042 0.00136 0.00207 0.00475 0.00560 Eigenvalues --- 0.00762 0.01063 0.01163 0.01206 0.01260 Eigenvalues --- 0.01447 0.01892 0.02093 0.02566 0.02937 Eigenvalues --- 0.03114 0.03498 0.03673 0.03898 0.04692 Eigenvalues --- 0.05147 0.05694 0.05871 0.06315 0.07085 Eigenvalues --- 0.07412 0.07966 0.08000 0.09056 0.09307 Eigenvalues --- 0.09777 0.10051 0.10519 0.11121 0.11760 Eigenvalues --- 0.11811 0.12295 0.14983 0.17355 0.18635 Eigenvalues --- 0.23418 0.25004 0.26031 0.26200 0.28349 Eigenvalues --- 0.28898 0.29730 0.30282 0.30374 0.31322 Eigenvalues --- 0.31664 0.31871 0.32570 0.33621 0.34732 Eigenvalues --- 0.35017 0.35597 0.36113 0.36173 0.37492 Eigenvalues --- 0.43963 0.47559 0.48490 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 0.48785 0.44691 0.23490 -0.21874 0.19703 D74 D70 D63 A29 R5 1 -0.19205 0.17295 -0.17201 0.14253 0.13491 RFO step: Lambda0=5.841590120D-08 Lambda=-1.84222452D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145492 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62064 0.00004 0.00000 -0.00019 -0.00019 2.62045 R2 2.66006 0.00002 0.00000 0.00014 0.00014 2.66020 R3 2.05657 0.00000 0.00000 0.00001 0.00001 2.05658 R4 4.36623 -0.00003 0.00000 0.00541 0.00541 4.37163 R5 4.77311 0.00000 0.00000 0.00018 0.00018 4.77328 R6 2.05795 0.00003 0.00000 0.00009 0.00009 2.05804 R7 2.86337 0.00001 0.00000 -0.00014 -0.00014 2.86323 R8 2.62008 0.00003 0.00000 0.00010 0.00010 2.62018 R9 4.38427 -0.00008 0.00000 -0.00439 -0.00439 4.37988 R10 4.78291 -0.00005 0.00000 -0.00194 -0.00194 4.78097 R11 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05803 R12 2.86302 -0.00001 0.00000 0.00009 0.00009 2.86310 R13 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R14 2.03587 0.00002 0.00000 -0.00009 -0.00009 2.03578 R15 2.62531 0.00000 0.00000 -0.00004 -0.00004 2.62527 R16 2.63299 -0.00004 0.00000 -0.00060 -0.00060 2.63239 R17 4.96599 0.00002 0.00000 0.00153 0.00153 4.96753 R18 2.03571 0.00001 0.00000 0.00005 0.00005 2.03576 R19 2.63202 -0.00013 0.00000 0.00000 0.00000 2.63201 R20 2.07030 0.00001 0.00000 -0.00001 -0.00001 2.07029 R21 2.07663 -0.00001 0.00000 -0.00001 -0.00001 2.07662 R22 2.94461 -0.00001 0.00000 -0.00008 -0.00008 2.94454 R23 2.07024 0.00000 0.00000 0.00003 0.00003 2.07028 R24 2.07655 0.00000 0.00000 0.00002 0.00002 2.07657 R25 2.69151 0.00005 0.00000 0.00021 0.00021 2.69172 R26 2.69164 0.00012 0.00000 0.00026 0.00025 2.69190 R27 2.07510 0.00001 0.00000 -0.00012 -0.00012 2.07498 R28 2.07600 0.00004 0.00000 0.00014 0.00014 2.07613 A1 2.06707 -0.00002 0.00000 0.00019 0.00019 2.06727 A2 2.09951 0.00001 0.00000 -0.00008 -0.00008 2.09944 A3 2.09059 0.00001 0.00000 0.00000 0.00000 2.09059 A4 1.72918 0.00001 0.00000 -0.00098 -0.00098 1.72820 A5 1.58325 -0.00001 0.00000 -0.00112 -0.00112 1.58213 A6 2.08053 -0.00001 0.00000 0.00016 0.00016 2.08069 A7 2.09807 0.00001 0.00000 0.00051 0.00051 2.09857 A8 1.73838 0.00000 0.00000 0.00046 0.00046 1.73884 A9 1.63742 -0.00002 0.00000 -0.00105 -0.00105 1.63637 A10 2.06471 -0.00001 0.00000 -0.00105 -0.00105 2.06367 A11 2.01625 0.00000 0.00000 0.00004 0.00004 2.01629 A12 1.72622 0.00000 0.00000 0.00057 0.00057 1.72679 A13 1.58113 -0.00001 0.00000 0.00040 0.00040 1.58153 A14 2.08096 -0.00001 0.00000 -0.00007 -0.00007 2.08089 A15 2.09924 0.00002 0.00000 -0.00022 -0.00023 2.09902 A16 1.74038 0.00000 0.00000 -0.00056 -0.00056 1.73983 A17 1.63392 -0.00002 0.00000 0.00090 0.00090 1.63482 A18 1.45298 0.00000 0.00000 -0.00065 -0.00065 1.45233 A19 2.06018 -0.00001 0.00000 0.00110 0.00110 2.06128 A20 2.01664 0.00000 0.00000 -0.00011 -0.00011 2.01653 A21 2.06775 0.00000 0.00000 -0.00019 -0.00019 2.06756 A22 2.09051 0.00000 0.00000 0.00001 0.00001 2.09052 A23 2.09921 0.00000 0.00000 0.00011 0.00011 2.09932 A24 1.86643 -0.00002 0.00000 -0.00136 -0.00136 1.86507 A25 1.86434 -0.00001 0.00000 0.00047 0.00047 1.86481 A26 2.21761 -0.00003 0.00000 0.00047 0.00047 2.21808 A27 1.99351 0.00004 0.00000 0.00125 0.00125 1.99476 A28 1.90179 0.00001 0.00000 0.00050 0.00050 1.90229 A29 1.44639 -0.00002 0.00000 0.00226 0.00226 1.44865 A30 1.86219 0.00003 0.00000 0.00132 0.00133 1.86352 A31 1.86486 -0.00003 0.00000 0.00065 0.00065 1.86551 A32 2.21935 -0.00001 0.00000 -0.00048 -0.00048 2.21887 A33 1.90290 0.00000 0.00000 -0.00056 -0.00056 1.90233 A34 1.99531 0.00000 0.00000 -0.00084 -0.00084 1.99447 A35 1.91090 0.00000 0.00000 0.00004 0.00005 1.91095 A36 1.87966 0.00000 0.00000 -0.00008 -0.00008 1.87958 A37 1.96744 0.00000 0.00000 0.00005 0.00005 1.96748 A38 1.84434 0.00000 0.00000 -0.00008 -0.00008 1.84426 A39 1.94883 0.00000 0.00000 0.00007 0.00007 1.94890 A40 1.90732 0.00000 0.00000 -0.00002 -0.00002 1.90730 A41 1.96750 0.00001 0.00000 0.00003 0.00003 1.96753 A42 1.91093 0.00000 0.00000 0.00005 0.00005 1.91098 A43 1.87933 0.00000 0.00000 0.00006 0.00006 1.87939 A44 1.94877 -0.00001 0.00000 0.00013 0.00013 1.94890 A45 1.90740 0.00000 0.00000 -0.00007 -0.00007 1.90733 A46 1.84456 0.00000 0.00000 -0.00021 -0.00021 1.84435 A47 1.86587 0.00003 0.00000 -0.00034 -0.00034 1.86553 A48 1.86566 0.00005 0.00000 -0.00003 -0.00003 1.86563 A49 1.87490 -0.00010 0.00000 -0.00047 -0.00048 1.87442 A50 1.91618 0.00002 0.00000 0.00001 0.00001 1.91619 A51 1.91759 0.00006 0.00000 0.00033 0.00033 1.91792 A52 1.91601 0.00003 0.00000 0.00010 0.00010 1.91611 A53 1.91736 0.00004 0.00000 0.00039 0.00039 1.91775 A54 1.92128 -0.00005 0.00000 -0.00036 -0.00036 1.92092 D1 -1.13980 0.00001 0.00000 0.00039 0.00039 -1.13941 D2 -1.55737 0.00001 0.00000 0.00055 0.00055 -1.55682 D3 -2.99732 0.00000 0.00000 0.00041 0.00041 -2.99691 D4 0.60284 -0.00001 0.00000 -0.00132 -0.00132 0.60152 D5 1.75827 0.00000 0.00000 0.00091 0.00091 1.75917 D6 1.34070 0.00001 0.00000 0.00107 0.00107 1.34177 D7 -0.09925 0.00000 0.00000 0.00092 0.00092 -0.09832 D8 -2.78227 -0.00001 0.00000 -0.00081 -0.00081 -2.78308 D9 -0.00111 -0.00001 0.00000 0.00065 0.00065 -0.00045 D10 2.89951 0.00000 0.00000 0.00035 0.00035 2.89986 D11 -2.90046 0.00000 0.00000 0.00015 0.00015 -2.90031 D12 0.00016 0.00000 0.00000 -0.00015 -0.00015 0.00000 D13 0.98678 0.00000 0.00000 -0.00007 -0.00007 0.98670 D14 3.02094 0.00000 0.00000 0.00007 0.00007 3.02101 D15 3.11402 0.00000 0.00000 -0.00007 -0.00007 3.11396 D16 -1.13500 0.00000 0.00000 0.00008 0.00008 -1.13492 D17 -1.13244 -0.00001 0.00000 -0.00018 -0.00018 -1.13263 D18 0.90172 -0.00001 0.00000 -0.00004 -0.00004 0.90168 D19 -0.57225 0.00000 0.00000 0.00205 0.00205 -0.57019 D20 -2.75280 0.00000 0.00000 0.00182 0.00182 -2.75097 D21 1.53298 0.00000 0.00000 0.00202 0.00202 1.53500 D22 1.22217 0.00001 0.00000 0.00037 0.00037 1.22253 D23 -0.95838 0.00001 0.00000 0.00014 0.00014 -0.95825 D24 -2.95579 0.00001 0.00000 0.00033 0.00033 -2.95546 D25 1.33472 -0.00001 0.00000 0.00004 0.00004 1.33475 D26 -0.84583 0.00000 0.00000 -0.00019 -0.00019 -0.84603 D27 -2.84324 0.00000 0.00000 0.00000 0.00000 -2.84324 D28 3.01182 -0.00001 0.00000 0.00036 0.00036 3.01218 D29 0.83127 -0.00001 0.00000 0.00013 0.00013 0.83140 D30 -1.16614 -0.00001 0.00000 0.00033 0.00033 -1.16581 D31 1.13733 0.00000 0.00000 0.00071 0.00071 1.13804 D32 -1.76205 -0.00001 0.00000 0.00103 0.00103 -1.76102 D33 1.55399 0.00000 0.00000 0.00089 0.00089 1.55488 D34 -1.34539 0.00000 0.00000 0.00122 0.00122 -1.34417 D35 2.99551 0.00000 0.00000 0.00038 0.00038 2.99588 D36 0.09613 -0.00001 0.00000 0.00070 0.00070 0.09683 D37 -0.59965 0.00001 0.00000 -0.00065 -0.00065 -0.60030 D38 2.78416 0.00001 0.00000 -0.00033 -0.00033 2.78384 D39 -0.98591 -0.00001 0.00000 -0.00027 -0.00027 -0.98618 D40 -3.01953 -0.00002 0.00000 -0.00059 -0.00059 -3.02012 D41 -3.11331 0.00000 0.00000 -0.00020 -0.00020 -3.11351 D42 1.13625 0.00000 0.00000 -0.00052 -0.00052 1.13574 D43 1.13322 0.00000 0.00000 -0.00021 -0.00021 1.13302 D44 -0.90040 0.00000 0.00000 -0.00052 -0.00052 -0.90092 D45 2.74731 -0.00001 0.00000 0.00160 0.00160 2.74891 D46 -1.53857 -0.00001 0.00000 0.00149 0.00149 -1.53708 D47 0.56674 -0.00001 0.00000 0.00144 0.00144 0.56818 D48 0.95827 0.00000 0.00000 0.00043 0.00043 0.95870 D49 2.95558 0.00000 0.00000 0.00032 0.00032 2.95590 D50 -1.22230 0.00000 0.00000 0.00027 0.00027 -1.22202 D51 0.84602 0.00000 0.00000 0.00034 0.00034 0.84636 D52 2.84333 0.00000 0.00000 0.00023 0.00023 2.84356 D53 -1.33455 0.00000 0.00000 0.00018 0.00018 -1.33437 D54 -0.83192 0.00000 0.00000 0.00062 0.00062 -0.83130 D55 1.16539 0.00000 0.00000 0.00051 0.00051 1.16589 D56 -3.01249 0.00000 0.00000 0.00046 0.00046 -3.01203 D57 -2.24568 0.00001 0.00000 0.00365 0.00365 -2.24204 D58 0.32042 0.00002 0.00000 -0.00003 -0.00003 0.32039 D59 1.56198 -0.00002 0.00000 -0.00047 -0.00047 1.56151 D60 -0.00018 0.00001 0.00000 0.00004 0.00004 -0.00013 D61 -1.76355 -0.00002 0.00000 -0.00228 -0.00228 -1.76583 D62 2.00796 -0.00001 0.00000 0.00122 0.00122 2.00917 D63 1.77055 -0.00001 0.00000 -0.00422 -0.00422 1.76633 D64 0.00718 -0.00004 0.00000 -0.00655 -0.00655 0.00063 D65 -2.50450 -0.00003 0.00000 -0.00305 -0.00305 -2.50755 D66 -2.00937 0.00003 0.00000 -0.00005 -0.00005 -2.00942 D67 2.51044 0.00000 0.00000 -0.00237 -0.00237 2.50807 D68 -0.00123 0.00001 0.00000 0.00113 0.00112 -0.00011 D69 -1.91521 0.00004 0.00000 0.00329 0.00329 -1.91192 D70 2.68845 0.00002 0.00000 0.00551 0.00551 2.69396 D71 0.09534 0.00002 0.00000 0.00220 0.00220 0.09753 D72 1.91304 -0.00001 0.00000 -0.00238 -0.00238 1.91066 D73 -0.09337 -0.00003 0.00000 -0.00399 -0.00399 -0.09736 D74 -2.69372 -0.00001 0.00000 -0.00111 -0.00111 -2.69484 D75 0.00313 0.00000 0.00000 -0.00200 -0.00200 0.00113 D76 2.16289 0.00001 0.00000 -0.00181 -0.00181 2.16108 D77 -2.08595 0.00000 0.00000 -0.00204 -0.00204 -2.08799 D78 -2.15660 0.00000 0.00000 -0.00215 -0.00215 -2.15875 D79 0.00316 0.00000 0.00000 -0.00196 -0.00196 0.00120 D80 2.03750 0.00000 0.00000 -0.00219 -0.00219 2.03531 D81 2.09253 0.00000 0.00000 -0.00208 -0.00208 2.09045 D82 -2.03090 0.00001 0.00000 -0.00189 -0.00189 -2.03279 D83 0.00345 0.00000 0.00000 -0.00212 -0.00212 0.00132 D84 -0.15147 -0.00002 0.00000 -0.00458 -0.00457 -0.15605 D85 -2.23419 -0.00001 0.00000 -0.00442 -0.00442 -2.23861 D86 1.93366 0.00000 0.00000 -0.00420 -0.00420 1.92946 D87 0.15071 0.00003 0.00000 0.00528 0.00528 0.15599 D88 2.23354 0.00001 0.00000 0.00507 0.00507 2.23861 D89 -1.93456 0.00000 0.00000 0.00494 0.00494 -1.92962 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009732 0.001800 NO RMS Displacement 0.001455 0.001200 NO Predicted change in Energy=-8.918999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120706 -0.703214 -0.653391 2 6 0 -1.175994 -1.363778 0.117360 3 6 0 -1.178106 1.365245 0.119642 4 6 0 -2.121489 0.704502 -0.652330 5 6 0 0.735860 -0.694613 -1.000093 6 1 0 0.454017 -1.344011 -1.812125 7 6 0 0.737154 0.694620 -1.000141 8 1 0 0.456180 1.345153 -1.811550 9 1 0 -1.076413 2.445483 0.025840 10 1 0 -1.073718 -2.443888 0.022641 11 6 0 -0.727443 0.779129 1.442089 12 1 0 0.256198 1.183617 1.704910 13 1 0 -1.414610 1.141321 2.219390 14 6 0 -0.727084 -0.779051 1.441095 15 1 0 0.256419 -1.183418 1.704580 16 1 0 -1.415090 -1.142567 2.216999 17 1 0 -2.689092 1.245247 -1.407199 18 1 0 -2.687677 -1.243515 -1.409037 19 8 0 1.820119 -1.148960 -0.252833 20 8 0 1.822008 1.146987 -0.252910 21 6 0 2.431638 -0.001527 0.328845 22 1 0 3.507588 -0.002383 0.109738 23 1 0 2.268293 -0.001259 1.415277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386681 0.000000 3 C 2.400957 2.729025 0.000000 4 C 1.407716 2.400868 1.386540 0.000000 5 C 2.877542 2.313367 3.026564 3.200454 0.000000 6 H 2.895253 2.525913 3.706160 3.489235 1.077288 7 C 3.200241 3.024227 2.317730 2.879741 1.389234 8 H 3.489625 3.704456 2.529980 2.898034 2.212991 9 H 3.386177 3.811662 1.089061 2.140821 3.767901 10 H 2.140829 1.089068 3.811798 3.386114 2.716711 11 C 2.920541 2.558937 1.515089 2.517047 3.205842 12 H 3.843356 3.325765 2.145528 3.382237 3.327892 13 H 3.486223 3.278871 2.124857 2.989526 4.284886 14 C 2.516904 1.515157 2.558841 2.920227 2.847233 15 H 3.382506 2.145601 3.326495 3.843659 2.789991 16 H 2.988321 2.124755 3.277833 3.484783 3.895758 17 H 2.165130 3.379462 2.151447 1.088305 3.957157 18 H 1.088294 2.151636 3.379541 2.165166 3.491294 19 O 3.986131 3.026529 3.930562 4.373921 1.392999 20 O 4.373628 3.927984 3.031026 3.988295 2.264838 21 C 4.709670 3.862054 3.865499 4.710854 2.263208 22 H 5.722868 4.877437 4.881212 5.724241 3.064863 23 H 4.902596 3.924814 3.927298 4.903395 2.943315 6 7 8 9 10 6 H 0.000000 7 C 2.212578 0.000000 8 H 2.689165 1.077276 0.000000 9 H 4.481138 2.721614 2.633547 0.000000 10 H 2.628701 3.765047 4.479026 4.889373 0.000000 11 C 4.061217 2.848978 3.508206 2.214560 3.538726 12 H 4.335617 2.790652 3.525844 2.487455 4.213965 13 H 5.091342 3.898078 4.448582 2.574272 4.218488 14 C 3.506797 3.205517 4.061042 3.538729 2.214464 15 H 3.525911 3.327709 4.335521 4.214681 2.487362 16 H 4.446119 4.284554 5.091130 4.217817 2.573942 17 H 4.092354 3.494002 3.172730 2.468785 4.273593 18 H 3.169041 3.956392 4.092317 4.273611 2.468899 19 O 2.082227 2.264966 3.241995 4.624671 3.182297 20 O 3.241546 1.392802 2.081854 3.188203 4.621206 21 C 3.208894 2.263206 3.208937 4.287901 4.283271 22 H 3.849392 3.064791 3.849453 5.197321 5.192003 23 H 3.938363 2.943277 3.938146 4.370829 4.367483 11 12 13 14 15 11 C 0.000000 12 H 1.095552 0.000000 13 H 1.098899 1.748736 0.000000 14 C 1.558181 2.210998 2.183178 0.000000 15 H 2.210990 2.367035 2.908914 1.095543 0.000000 16 H 2.183177 2.909737 2.283890 1.098873 1.748767 17 H 3.490527 4.285295 3.845420 4.007499 4.925203 18 H 4.007808 4.924839 4.524779 3.490402 4.285549 19 O 3.616678 3.423379 4.671268 3.081309 2.505555 20 O 3.083511 2.507222 4.072837 3.616235 3.422517 21 C 3.439263 2.833842 4.435526 3.437902 2.832152 22 H 4.507927 3.810866 5.476013 4.506459 3.808997 23 H 3.095830 2.352945 3.939019 3.094820 2.351347 16 17 18 19 20 16 H 0.000000 17 H 4.523223 0.000000 18 H 3.844191 2.488763 0.000000 19 O 4.070219 5.234289 4.654672 0.000000 20 O 4.671329 4.657474 5.233392 2.295948 0.000000 21 C 4.434457 5.548890 5.547086 1.424398 1.424490 22 H 5.474790 6.500502 6.498338 2.072112 2.072135 23 H 3.938610 5.839163 5.837945 2.073805 2.073762 21 22 23 21 C 0.000000 22 H 1.098033 0.000000 23 H 1.098643 1.800079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108876 -0.706085 -0.725706 2 6 0 -1.191884 -1.364488 0.079599 3 6 0 -1.196246 1.364533 0.076943 4 6 0 -2.110815 0.701629 -0.727182 5 6 0 0.758278 -0.695640 -0.969772 6 1 0 0.506251 -1.346701 -1.790230 7 6 0 0.758469 0.693592 -0.972248 8 1 0 0.506254 1.342461 -1.794368 9 1 0 -1.092114 2.444692 -0.015077 10 1 0 -1.085419 -2.444673 -0.009467 11 6 0 -0.792828 0.781122 1.415740 12 1 0 0.180434 1.186914 1.712942 13 1 0 -1.507714 1.144085 2.167255 14 6 0 -0.791195 -0.777058 1.417536 15 1 0 0.182549 -1.180117 1.716837 16 1 0 -1.506292 -1.139804 2.168917 17 1 0 -2.651414 1.240564 -1.502880 18 1 0 -2.647956 -1.248196 -1.500233 19 8 0 1.815405 -1.147747 -0.183306 20 8 0 1.815470 1.148198 -0.187405 21 6 0 2.404760 0.001228 0.417881 22 1 0 3.487875 0.000913 0.237497 23 1 0 2.202562 0.003259 1.497755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102463 1.0127804 0.9486635 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 650.5392135144 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000758 0.000027 0.000199 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668713 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 -0.000012441 -0.000022449 0.000020566 2 6 -0.000030865 0.000004848 0.000019186 3 6 0.000044096 -0.000004376 -0.000009751 4 6 0.000014007 0.000013249 -0.000026034 5 6 -0.000048403 0.000001665 -0.000016209 6 1 0.000050175 -0.000008342 -0.000004073 7 6 0.000034160 -0.000024205 0.000021845 8 1 -0.000053588 -0.000008127 0.000013661 9 1 -0.000000367 0.000003425 -0.000002541 10 1 0.000005880 -0.000006359 -0.000002926 11 6 0.000005065 -0.000002394 -0.000008666 12 1 0.000004678 0.000000195 -0.000000091 13 1 0.000002063 0.000000186 -0.000001881 14 6 -0.000007626 0.000002567 0.000009656 15 1 -0.000007344 0.000000407 0.000002506 16 1 -0.000001752 -0.000000159 0.000002129 17 1 0.000000778 0.000000915 -0.000000003 18 1 -0.000001055 0.000000311 0.000000251 19 8 -0.000015176 0.000015232 -0.000058166 20 8 0.000022122 0.000009454 0.000026938 21 6 -0.000005168 0.000027655 0.000004928 22 1 0.000001590 0.000001440 0.000004268 23 1 -0.000000829 -0.000005139 0.000004404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058166 RMS 0.000018099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033956 RMS 0.000008292 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02047 0.00109 0.00168 0.00464 0.00586 Eigenvalues --- 0.00754 0.01072 0.01168 0.01208 0.01260 Eigenvalues --- 0.01442 0.01889 0.02090 0.02569 0.02929 Eigenvalues --- 0.03115 0.03488 0.03668 0.03897 0.04694 Eigenvalues --- 0.05144 0.05693 0.05873 0.06319 0.07085 Eigenvalues --- 0.07413 0.07966 0.07998 0.09059 0.09309 Eigenvalues --- 0.09779 0.10049 0.10519 0.11122 0.11760 Eigenvalues --- 0.11812 0.12295 0.14983 0.17355 0.18636 Eigenvalues --- 0.23414 0.25005 0.26031 0.26198 0.28344 Eigenvalues --- 0.28898 0.29730 0.30272 0.30374 0.31322 Eigenvalues --- 0.31664 0.31871 0.32570 0.33620 0.34736 Eigenvalues --- 0.35017 0.35596 0.36113 0.36172 0.37490 Eigenvalues --- 0.43959 0.47559 0.48488 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 0.48820 0.44543 0.23740 -0.21872 0.20049 D74 D70 D63 A29 R5 1 -0.19394 0.17419 -0.17186 0.14402 0.13185 RFO step: Lambda0=2.027944843D-10 Lambda=-7.08735400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147229 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62045 -0.00001 0.00000 -0.00015 -0.00015 2.62029 R2 2.66020 0.00001 0.00000 0.00009 0.00009 2.66029 R3 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R4 4.37163 0.00001 0.00000 0.00352 0.00352 4.37515 R5 4.77328 0.00002 0.00000 0.00312 0.00312 4.77640 R6 2.05804 0.00001 0.00000 -0.00006 -0.00006 2.05798 R7 2.86323 0.00001 0.00000 -0.00005 -0.00005 2.86318 R8 2.62018 0.00000 0.00000 0.00009 0.00009 2.62027 R9 4.37988 -0.00002 0.00000 -0.00304 -0.00304 4.37684 R10 4.78097 -0.00003 0.00000 -0.00451 -0.00451 4.77646 R11 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R12 2.86310 0.00000 0.00000 0.00006 0.00006 2.86316 R13 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R14 2.03578 -0.00001 0.00000 -0.00007 -0.00007 2.03570 R15 2.62527 -0.00001 0.00000 0.00002 0.00002 2.62529 R16 2.63239 -0.00003 0.00000 -0.00013 -0.00013 2.63226 R17 4.96753 0.00001 0.00000 0.00339 0.00339 4.97092 R18 2.03576 0.00001 0.00000 -0.00002 -0.00002 2.03574 R19 2.63201 0.00003 0.00000 0.00024 0.00024 2.63225 R20 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R21 2.07662 0.00000 0.00000 -0.00001 -0.00001 2.07661 R22 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R23 2.07028 -0.00001 0.00000 0.00001 0.00001 2.07028 R24 2.07657 0.00000 0.00000 0.00003 0.00003 2.07660 R25 2.69172 0.00002 0.00000 0.00013 0.00013 2.69185 R26 2.69190 -0.00002 0.00000 -0.00027 -0.00027 2.69163 R27 2.07498 0.00000 0.00000 -0.00017 -0.00017 2.07481 R28 2.07613 0.00000 0.00000 0.00009 0.00009 2.07622 A1 2.06727 0.00000 0.00000 0.00016 0.00016 2.06743 A2 2.09944 0.00000 0.00000 -0.00006 -0.00006 2.09937 A3 2.09059 0.00000 0.00000 -0.00006 -0.00006 2.09052 A4 1.72820 0.00000 0.00000 -0.00087 -0.00087 1.72733 A5 1.58213 0.00000 0.00000 -0.00052 -0.00052 1.58160 A6 2.08069 0.00000 0.00000 0.00011 0.00011 2.08080 A7 2.09857 0.00000 0.00000 0.00025 0.00024 2.09882 A8 1.73884 0.00000 0.00000 0.00024 0.00024 1.73909 A9 1.63637 0.00000 0.00000 -0.00054 -0.00053 1.63584 A10 2.06367 0.00000 0.00000 -0.00089 -0.00089 2.06278 A11 2.01629 0.00000 0.00000 0.00016 0.00016 2.01646 A12 1.72679 0.00000 0.00000 0.00053 0.00053 1.72732 A13 1.58153 -0.00001 0.00000 0.00019 0.00019 1.58172 A14 2.08089 0.00000 0.00000 0.00000 0.00000 2.08089 A15 2.09902 0.00000 0.00000 -0.00037 -0.00037 2.09865 A16 1.73983 0.00000 0.00000 -0.00063 -0.00063 1.73919 A17 1.63482 0.00000 0.00000 0.00110 0.00110 1.63591 A18 1.45233 0.00000 0.00000 -0.00076 -0.00076 1.45158 A19 2.06128 0.00001 0.00000 0.00155 0.00155 2.06283 A20 2.01653 0.00000 0.00000 -0.00008 -0.00008 2.01646 A21 2.06756 0.00000 0.00000 -0.00016 -0.00016 2.06740 A22 2.09052 0.00000 0.00000 -0.00001 -0.00001 2.09051 A23 2.09932 0.00000 0.00000 0.00008 0.00008 2.09939 A24 1.86507 0.00000 0.00000 -0.00040 -0.00040 1.86467 A25 1.86481 0.00001 0.00000 0.00121 0.00121 1.86602 A26 2.21808 0.00002 0.00000 0.00063 0.00063 2.21872 A27 1.99476 -0.00002 0.00000 -0.00077 -0.00077 1.99399 A28 1.90229 -0.00001 0.00000 -0.00026 -0.00026 1.90203 A29 1.44865 0.00000 0.00000 0.00027 0.00027 1.44892 A30 1.86352 0.00001 0.00000 0.00038 0.00038 1.86390 A31 1.86551 -0.00001 0.00000 0.00057 0.00057 1.86609 A32 2.21887 -0.00002 0.00000 -0.00013 -0.00013 2.21874 A33 1.90233 0.00001 0.00000 0.00003 0.00003 1.90236 A34 1.99447 0.00001 0.00000 0.00014 0.00014 1.99461 A35 1.91095 0.00000 0.00000 0.00018 0.00018 1.91112 A36 1.87958 0.00000 0.00000 -0.00023 -0.00023 1.87935 A37 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A38 1.84426 0.00000 0.00000 0.00002 0.00002 1.84427 A39 1.94890 0.00000 0.00000 0.00007 0.00007 1.94896 A40 1.90730 0.00000 0.00000 -0.00009 -0.00009 1.90721 A41 1.96753 0.00000 0.00000 -0.00003 -0.00003 1.96750 A42 1.91098 0.00000 0.00000 -0.00007 -0.00007 1.91091 A43 1.87939 0.00000 0.00000 0.00021 0.00021 1.87960 A44 1.94890 0.00000 0.00000 0.00011 0.00011 1.94901 A45 1.90733 0.00000 0.00000 -0.00007 -0.00007 1.90725 A46 1.84435 0.00000 0.00000 -0.00016 -0.00016 1.84419 A47 1.86553 0.00002 0.00000 -0.00019 -0.00020 1.86533 A48 1.86563 -0.00001 0.00000 -0.00039 -0.00040 1.86523 A49 1.87442 -0.00001 0.00000 -0.00025 -0.00025 1.87417 A50 1.91619 0.00000 0.00000 -0.00007 -0.00007 1.91612 A51 1.91792 0.00000 0.00000 -0.00001 -0.00001 1.91791 A52 1.91611 0.00000 0.00000 0.00008 0.00008 1.91619 A53 1.91775 0.00001 0.00000 0.00023 0.00023 1.91798 A54 1.92092 0.00000 0.00000 0.00001 0.00001 1.92094 D1 -1.13941 0.00000 0.00000 0.00047 0.00047 -1.13894 D2 -1.55682 0.00001 0.00000 0.00072 0.00072 -1.55610 D3 -2.99691 0.00001 0.00000 0.00070 0.00070 -2.99621 D4 0.60152 0.00000 0.00000 -0.00064 -0.00064 0.60088 D5 1.75917 0.00000 0.00000 0.00062 0.00062 1.75980 D6 1.34177 0.00000 0.00000 0.00087 0.00087 1.34264 D7 -0.09832 0.00000 0.00000 0.00085 0.00085 -0.09748 D8 -2.78308 0.00000 0.00000 -0.00049 -0.00049 -2.78356 D9 -0.00045 0.00000 0.00000 0.00036 0.00036 -0.00009 D10 2.89986 0.00000 0.00000 -0.00004 -0.00004 2.89981 D11 -2.90031 0.00000 0.00000 0.00021 0.00021 -2.90009 D12 0.00000 0.00000 0.00000 -0.00019 -0.00019 -0.00019 D13 0.98670 0.00001 0.00000 0.00018 0.00018 0.98688 D14 3.02101 0.00000 0.00000 0.00027 0.00027 3.02128 D15 3.11396 0.00001 0.00000 0.00011 0.00011 3.11406 D16 -1.13492 0.00000 0.00000 0.00020 0.00020 -1.13472 D17 -1.13263 0.00001 0.00000 0.00020 0.00020 -1.13243 D18 0.90168 0.00000 0.00000 0.00029 0.00029 0.90197 D19 -0.57019 -0.00001 0.00000 0.00147 0.00147 -0.56873 D20 -2.75097 0.00000 0.00000 0.00139 0.00139 -2.74958 D21 1.53500 0.00000 0.00000 0.00150 0.00150 1.53650 D22 1.22253 -0.00001 0.00000 0.00016 0.00016 1.22270 D23 -0.95825 -0.00001 0.00000 0.00009 0.00009 -0.95816 D24 -2.95546 0.00000 0.00000 0.00020 0.00020 -2.95526 D25 1.33475 0.00000 0.00000 0.00021 0.00021 1.33497 D26 -0.84603 0.00000 0.00000 0.00014 0.00014 -0.84589 D27 -2.84324 0.00000 0.00000 0.00025 0.00025 -2.84299 D28 3.01218 -0.00001 0.00000 0.00019 0.00019 3.01237 D29 0.83140 0.00000 0.00000 0.00012 0.00012 0.83152 D30 -1.16581 0.00000 0.00000 0.00023 0.00023 -1.16559 D31 1.13804 0.00000 0.00000 0.00072 0.00072 1.13876 D32 -1.76102 0.00000 0.00000 0.00114 0.00114 -1.75988 D33 1.55488 0.00001 0.00000 0.00107 0.00107 1.55595 D34 -1.34417 0.00000 0.00000 0.00149 0.00149 -1.34268 D35 2.99588 0.00000 0.00000 0.00031 0.00031 2.99619 D36 0.09683 0.00000 0.00000 0.00072 0.00072 0.09755 D37 -0.60030 0.00000 0.00000 -0.00081 -0.00081 -0.60111 D38 2.78384 0.00000 0.00000 -0.00040 -0.00040 2.78344 D39 -0.98618 0.00000 0.00000 0.00001 0.00001 -0.98617 D40 -3.02012 -0.00001 0.00000 -0.00049 -0.00049 -3.02061 D41 -3.11351 0.00001 0.00000 0.00004 0.00004 -3.11347 D42 1.13574 -0.00001 0.00000 -0.00046 -0.00046 1.13528 D43 1.13302 0.00000 0.00000 -0.00003 -0.00003 1.13299 D44 -0.90092 -0.00001 0.00000 -0.00053 -0.00053 -0.90145 D45 2.74891 0.00000 0.00000 0.00189 0.00189 2.75080 D46 -1.53708 0.00000 0.00000 0.00188 0.00188 -1.53520 D47 0.56818 0.00000 0.00000 0.00164 0.00164 0.56982 D48 0.95870 0.00000 0.00000 0.00066 0.00066 0.95937 D49 2.95590 0.00000 0.00000 0.00065 0.00065 2.95655 D50 -1.22202 0.00000 0.00000 0.00041 0.00041 -1.22162 D51 0.84636 0.00000 0.00000 0.00067 0.00067 0.84704 D52 2.84356 0.00000 0.00000 0.00066 0.00066 2.84421 D53 -1.33437 0.00000 0.00000 0.00042 0.00042 -1.33395 D54 -0.83130 0.00000 0.00000 0.00083 0.00083 -0.83047 D55 1.16589 0.00000 0.00000 0.00082 0.00082 1.16671 D56 -3.01203 0.00000 0.00000 0.00058 0.00058 -3.01145 D57 -2.24204 0.00000 0.00000 0.00077 0.00077 -2.24127 D58 0.32039 -0.00001 0.00000 -0.00039 -0.00039 0.32000 D59 1.56151 0.00001 0.00000 0.00163 0.00163 1.56314 D60 -0.00013 0.00000 0.00000 -0.00025 -0.00025 -0.00038 D61 -1.76583 0.00001 0.00000 0.00075 0.00075 -1.76508 D62 2.00917 -0.00001 0.00000 0.00064 0.00064 2.00981 D63 1.76633 0.00001 0.00000 -0.00032 -0.00032 1.76601 D64 0.00063 0.00002 0.00000 0.00068 0.00068 0.00131 D65 -2.50755 0.00001 0.00000 0.00056 0.00056 -2.50698 D66 -2.00942 -0.00001 0.00000 -0.00132 -0.00132 -2.01074 D67 2.50807 0.00001 0.00000 -0.00032 -0.00032 2.50775 D68 -0.00011 -0.00001 0.00000 -0.00044 -0.00044 -0.00055 D69 -1.91192 0.00002 0.00000 0.00384 0.00384 -1.90808 D70 2.69396 0.00001 0.00000 0.00354 0.00354 2.69751 D71 0.09753 0.00001 0.00000 0.00387 0.00387 0.10140 D72 1.91066 0.00001 0.00000 -0.00242 -0.00242 1.90824 D73 -0.09736 0.00000 0.00000 -0.00318 -0.00318 -0.10054 D74 -2.69484 0.00000 0.00000 -0.00318 -0.00318 -2.69801 D75 0.00113 0.00000 0.00000 -0.00183 -0.00183 -0.00070 D76 2.16108 0.00000 0.00000 -0.00186 -0.00186 2.15922 D77 -2.08799 0.00000 0.00000 -0.00203 -0.00203 -2.09003 D78 -2.15875 0.00000 0.00000 -0.00216 -0.00216 -2.16091 D79 0.00120 0.00000 0.00000 -0.00218 -0.00218 -0.00098 D80 2.03531 0.00000 0.00000 -0.00235 -0.00235 2.03296 D81 2.09045 0.00000 0.00000 -0.00216 -0.00216 2.08829 D82 -2.03279 0.00000 0.00000 -0.00219 -0.00219 -2.03497 D83 0.00132 0.00000 0.00000 -0.00236 -0.00236 -0.00103 D84 -0.15605 -0.00001 0.00000 -0.00580 -0.00580 -0.16184 D85 -2.23861 -0.00001 0.00000 -0.00571 -0.00571 -2.24431 D86 1.92946 0.00000 0.00000 -0.00567 -0.00567 1.92378 D87 0.15599 0.00000 0.00000 0.00551 0.00551 0.16150 D88 2.23861 0.00000 0.00000 0.00532 0.00532 2.24393 D89 -1.92962 0.00000 0.00000 0.00554 0.00554 -1.92408 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010885 0.001800 NO RMS Displacement 0.001473 0.001200 NO Predicted change in Energy=-3.542630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120929 -0.703200 -0.652672 2 6 0 -1.176705 -1.364209 0.118148 3 6 0 -1.176530 1.364850 0.119157 4 6 0 -2.120806 0.704563 -0.652200 5 6 0 0.736043 -0.694398 -1.001247 6 1 0 0.453964 -1.344055 -1.812938 7 6 0 0.736950 0.694847 -1.000714 8 1 0 0.454657 1.345521 -1.811540 9 1 0 -1.074251 2.445022 0.025177 10 1 0 -1.074731 -2.444312 0.023370 11 6 0 -0.726824 0.778888 1.442034 12 1 0 0.256490 1.183536 1.705832 13 1 0 -1.414858 1.141073 2.218561 14 6 0 -0.726387 -0.779295 1.441290 15 1 0 0.257390 -1.183685 1.703730 16 1 0 -1.413402 -1.142651 2.218165 17 1 0 -2.688104 1.245349 -1.407263 18 1 0 -2.688459 -1.243394 -1.407984 19 8 0 1.821738 -1.148390 -0.255984 20 8 0 1.822704 1.147283 -0.254597 21 6 0 2.430404 -0.001090 0.329103 22 1 0 3.507164 -0.001435 0.114477 23 1 0 2.262533 -0.001697 1.414891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386599 0.000000 3 C 2.400925 2.729060 0.000000 4 C 1.407763 2.400954 1.386589 0.000000 5 C 2.878172 2.315231 3.025516 3.200080 0.000000 6 H 2.896030 2.527564 3.705357 3.489067 1.077249 7 C 3.200491 3.025498 2.316122 2.878945 1.389246 8 H 3.489108 3.705088 2.527595 2.896188 2.212922 9 H 3.386195 3.811742 1.089065 2.140868 3.766519 10 H 2.140802 1.089038 3.811726 3.386160 2.718628 11 C 2.920258 2.558893 1.515121 2.516849 3.206271 12 H 3.843753 3.326529 2.145684 3.382494 3.329397 13 H 3.484804 3.277940 2.124706 2.988340 4.285148 14 C 2.516986 1.515129 2.558911 2.920435 2.848139 15 H 3.382292 2.145527 3.325963 3.843397 2.790234 16 H 2.989217 2.124897 3.278644 3.485917 3.896878 17 H 2.165164 3.379497 2.151532 1.088299 3.956293 18 H 1.088299 2.151529 3.379500 2.165173 3.491997 19 O 3.987503 3.029391 3.930231 4.374251 1.392931 20 O 4.374356 3.929756 3.030253 3.988152 2.264974 21 C 4.708659 3.861842 3.862621 4.708971 2.263043 22 H 5.723323 4.878093 4.878909 5.723660 3.066618 23 H 4.897109 3.919992 3.920910 4.897483 2.940702 6 7 8 9 10 6 H 0.000000 7 C 2.212896 0.000000 8 H 2.689576 1.077267 0.000000 9 H 4.480090 2.719561 2.630587 0.000000 10 H 2.630495 3.766332 4.479817 4.889334 0.000000 11 C 4.061525 2.848985 3.507523 2.214541 3.538737 12 H 4.336987 2.791962 3.526672 2.487331 4.214749 13 H 5.091301 3.897836 4.447314 2.574341 4.217764 14 C 3.507447 3.205906 4.060863 3.538729 2.214525 15 H 3.525807 3.327593 4.335080 4.214062 2.487436 16 H 4.447180 4.285043 5.091087 4.218485 2.574129 17 H 4.091720 3.492753 3.170240 2.468931 4.273556 18 H 3.170007 3.956775 4.092006 4.273643 2.468825 19 O 2.081633 2.264710 3.241644 4.623679 3.185433 20 O 3.241703 1.392929 2.082048 3.186651 4.622980 21 C 3.209082 2.262858 3.209250 4.284674 4.283547 22 H 3.852218 3.066357 3.852484 5.194467 5.193237 23 H 3.935953 2.940702 3.936150 4.364844 4.363489 11 12 13 14 15 11 C 0.000000 12 H 1.095553 0.000000 13 H 1.098892 1.748742 0.000000 14 C 1.558183 2.211048 2.183107 0.000000 15 H 2.211075 2.367222 2.909633 1.095547 0.000000 16 H 2.183136 2.908981 2.283725 1.098887 1.748678 17 H 3.490372 4.285535 3.844298 4.007713 4.924877 18 H 4.007522 4.925298 4.523225 3.490484 4.285365 19 O 3.618402 3.425873 4.673390 3.083814 2.507769 20 O 3.084536 2.509506 4.074108 3.617402 3.423253 21 C 3.437305 2.832777 4.434031 3.436261 2.830215 22 H 4.505327 3.808340 5.473464 4.504271 3.805847 23 H 3.089710 2.348113 3.933830 3.088527 2.345447 16 17 18 19 20 16 H 0.000000 17 H 4.524504 0.000000 18 H 3.845111 2.488742 0.000000 19 O 4.072785 5.233937 4.655964 0.000000 20 O 4.672336 4.656784 5.234140 2.295674 0.000000 21 C 4.432444 5.546863 5.546489 1.424464 1.424347 22 H 5.471732 6.500116 6.499699 2.072054 2.071998 23 H 3.931860 5.833394 5.832903 2.073893 2.073836 21 22 23 21 C 0.000000 22 H 1.097943 0.000000 23 H 1.098689 1.800051 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109305 -0.704719 -0.726286 2 6 0 -1.193494 -1.364568 0.079039 3 6 0 -1.194460 1.364491 0.077375 4 6 0 -2.109768 0.703043 -0.727191 5 6 0 0.758458 -0.694998 -0.970652 6 1 0 0.506373 -1.345561 -1.791435 7 6 0 0.758783 0.694248 -0.971450 8 1 0 0.505926 1.344014 -1.792652 9 1 0 -1.089265 2.444616 -0.013880 10 1 0 -1.087702 -2.444717 -0.010905 11 6 0 -0.792965 0.780004 1.416318 12 1 0 0.179932 1.185340 1.715334 13 1 0 -1.508954 1.142637 2.166933 14 6 0 -0.791871 -0.778178 1.417120 15 1 0 0.181866 -1.181881 1.715589 16 1 0 -1.506560 -1.141086 2.168831 17 1 0 -2.649426 1.242850 -1.502932 18 1 0 -2.648748 -1.245892 -1.501224 19 8 0 1.816491 -1.147792 -0.185922 20 8 0 1.816478 1.147882 -0.186753 21 6 0 2.402994 0.000341 0.419805 22 1 0 3.486853 0.000262 0.244513 23 1 0 2.195715 0.000708 1.498764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098814 1.0127318 0.9487353 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 650.5329323272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000428 0.000132 0.000171 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668804 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000016591 -0.000001866 0.000006843 2 6 0.000009617 0.000022884 -0.000000270 3 6 -0.000006301 0.000004316 0.000009795 4 6 0.000027137 0.000007528 -0.000014384 5 6 0.000090298 0.000009434 -0.000007155 6 1 -0.000030497 0.000017775 -0.000025287 7 6 -0.000060228 0.000018925 0.000016309 8 1 0.000025181 -0.000004205 0.000004843 9 1 -0.000004501 0.000001209 -0.000000948 10 1 0.000000573 -0.000020575 0.000002907 11 6 -0.000001639 0.000000868 0.000002970 12 1 -0.000000178 -0.000002618 -0.000005780 13 1 0.000004834 0.000000643 0.000004782 14 6 -0.000000278 -0.000009025 0.000008083 15 1 -0.000005760 -0.000000635 0.000005870 16 1 -0.000007037 0.000000313 -0.000005829 17 1 -0.000002621 0.000000643 0.000001654 18 1 0.000000279 -0.000000106 0.000000105 19 8 0.000022444 -0.000008032 0.000059212 20 8 -0.000059118 0.000012145 -0.000045639 21 6 0.000010264 -0.000055311 -0.000012378 22 1 -0.000002334 -0.000001542 -0.000007111 23 1 0.000006456 0.000007234 0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090298 RMS 0.000021311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051441 RMS 0.000008842 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02048 0.00125 0.00207 0.00436 0.00594 Eigenvalues --- 0.00747 0.01045 0.01155 0.01204 0.01260 Eigenvalues --- 0.01428 0.01873 0.02081 0.02572 0.02914 Eigenvalues --- 0.03113 0.03471 0.03659 0.03898 0.04693 Eigenvalues --- 0.05138 0.05691 0.05872 0.06300 0.07085 Eigenvalues --- 0.07412 0.07966 0.07998 0.09057 0.09307 Eigenvalues --- 0.09785 0.10049 0.10517 0.11122 0.11760 Eigenvalues --- 0.11812 0.12294 0.14983 0.17356 0.18636 Eigenvalues --- 0.23408 0.25005 0.26031 0.26198 0.28342 Eigenvalues --- 0.28897 0.29729 0.30269 0.30373 0.31322 Eigenvalues --- 0.31663 0.31870 0.32570 0.33620 0.34737 Eigenvalues --- 0.35017 0.35598 0.36113 0.36172 0.37487 Eigenvalues --- 0.43956 0.47559 0.48487 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 0.48948 0.44378 0.23805 -0.21898 0.20145 D74 D70 D63 A29 D37 1 -0.19445 0.17444 -0.17206 0.14479 0.13197 RFO step: Lambda0=1.432444319D-10 Lambda=-3.58136199D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071736 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00000 0.00000 -0.00001 -0.00001 2.62028 R2 2.66029 0.00000 0.00000 0.00001 0.00001 2.66030 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37515 0.00000 0.00000 0.00122 0.00122 4.37637 R5 4.77640 0.00000 0.00000 0.00052 0.00052 4.77693 R6 2.05798 0.00002 0.00000 0.00007 0.00007 2.05806 R7 2.86318 0.00000 0.00000 -0.00003 -0.00003 2.86315 R8 2.62027 -0.00001 0.00000 0.00004 0.00004 2.62031 R9 4.37684 0.00000 0.00000 -0.00133 -0.00133 4.37550 R10 4.77646 0.00000 0.00000 0.00042 0.00042 4.77689 R11 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R12 2.86316 0.00001 0.00000 0.00002 0.00002 2.86318 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03570 0.00001 0.00000 0.00003 0.00003 2.03573 R15 2.62529 0.00000 0.00000 -0.00003 -0.00003 2.62527 R16 2.63226 0.00004 0.00000 -0.00009 -0.00009 2.63216 R17 4.97092 0.00001 0.00000 0.00123 0.00123 4.97215 R18 2.03574 -0.00001 0.00000 0.00001 0.00001 2.03575 R19 2.63225 -0.00005 0.00000 -0.00004 -0.00004 2.63221 R20 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07028 R21 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R22 2.94454 0.00001 0.00000 -0.00001 -0.00001 2.94453 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.69185 -0.00003 0.00000 -0.00006 -0.00006 2.69178 R26 2.69163 0.00004 0.00000 0.00020 0.00020 2.69183 R27 2.07481 0.00000 0.00000 0.00008 0.00008 2.07489 R28 2.07622 0.00000 0.00000 -0.00003 -0.00003 2.07619 A1 2.06743 0.00000 0.00000 0.00001 0.00001 2.06744 A2 2.09937 0.00000 0.00000 -0.00001 -0.00001 2.09937 A3 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A4 1.72733 0.00000 0.00000 -0.00011 -0.00011 1.72721 A5 1.58160 -0.00001 0.00000 -0.00017 -0.00017 1.58144 A6 2.08080 0.00000 0.00000 0.00001 0.00001 2.08082 A7 2.09882 0.00000 0.00000 0.00003 0.00003 2.09884 A8 1.73909 0.00000 0.00000 0.00028 0.00028 1.73936 A9 1.63584 0.00001 0.00000 -0.00014 -0.00014 1.63569 A10 2.06278 0.00001 0.00000 -0.00017 -0.00017 2.06261 A11 2.01646 0.00000 0.00000 -0.00004 -0.00004 2.01641 A12 1.72732 -0.00001 0.00000 0.00006 0.00006 1.72738 A13 1.58172 -0.00001 0.00000 -0.00001 -0.00001 1.58170 A14 2.08089 0.00000 0.00000 -0.00007 -0.00007 2.08082 A15 2.09865 0.00000 0.00000 0.00003 0.00003 2.09868 A16 1.73919 0.00000 0.00000 -0.00002 -0.00002 1.73917 A17 1.63591 0.00000 0.00000 0.00009 0.00009 1.63600 A18 1.45158 0.00000 0.00000 0.00004 0.00004 1.45162 A19 2.06283 0.00000 0.00000 0.00007 0.00007 2.06291 A20 2.01646 0.00000 0.00000 -0.00002 -0.00002 2.01644 A21 2.06740 0.00000 0.00000 -0.00002 -0.00002 2.06738 A22 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 A23 2.09939 0.00000 0.00000 0.00001 0.00001 2.09941 A24 1.86467 -0.00001 0.00000 -0.00049 -0.00049 1.86418 A25 1.86602 0.00000 0.00000 -0.00047 -0.00047 1.86555 A26 2.21872 -0.00002 0.00000 -0.00023 -0.00023 2.21849 A27 1.99399 0.00001 0.00000 0.00068 0.00068 1.99468 A28 1.90203 0.00001 0.00000 0.00032 0.00032 1.90235 A29 1.44892 0.00000 0.00000 0.00025 0.00025 1.44917 A30 1.86390 0.00001 0.00000 0.00050 0.00050 1.86440 A31 1.86609 0.00001 0.00000 -0.00032 -0.00032 1.86577 A32 2.21874 0.00001 0.00000 -0.00031 -0.00031 2.21843 A33 1.90236 -0.00001 0.00000 -0.00016 -0.00016 1.90220 A34 1.99461 -0.00001 0.00000 -0.00023 -0.00023 1.99438 A35 1.91112 0.00000 0.00000 -0.00009 -0.00009 1.91104 A36 1.87935 0.00000 0.00000 0.00007 0.00007 1.87941 A37 1.96753 0.00000 0.00000 0.00000 0.00000 1.96753 A38 1.84427 0.00000 0.00000 0.00001 0.00001 1.84429 A39 1.94896 0.00000 0.00000 -0.00005 -0.00005 1.94892 A40 1.90721 0.00000 0.00000 0.00006 0.00006 1.90727 A41 1.96750 0.00000 0.00000 0.00001 0.00001 1.96751 A42 1.91091 0.00000 0.00000 0.00006 0.00006 1.91097 A43 1.87960 0.00000 0.00000 -0.00009 -0.00009 1.87950 A44 1.94901 0.00000 0.00000 -0.00007 -0.00007 1.94894 A45 1.90725 0.00000 0.00000 0.00003 0.00003 1.90729 A46 1.84419 0.00000 0.00000 0.00006 0.00006 1.84425 A47 1.86533 -0.00002 0.00000 0.00004 0.00004 1.86538 A48 1.86523 0.00001 0.00000 0.00019 0.00019 1.86542 A49 1.87417 0.00000 0.00000 0.00013 0.00013 1.87430 A50 1.91612 -0.00001 0.00000 0.00002 0.00002 1.91615 A51 1.91791 0.00001 0.00000 -0.00001 -0.00001 1.91791 A52 1.91619 0.00000 0.00000 -0.00005 -0.00005 1.91614 A53 1.91798 -0.00001 0.00000 -0.00009 -0.00009 1.91789 A54 1.92094 0.00000 0.00000 -0.00001 -0.00001 1.92092 D1 -1.13894 0.00000 0.00000 0.00015 0.00015 -1.13879 D2 -1.55610 0.00000 0.00000 0.00023 0.00023 -1.55587 D3 -2.99621 0.00000 0.00000 -0.00011 -0.00011 -2.99632 D4 0.60088 0.00001 0.00000 -0.00008 -0.00008 0.60080 D5 1.75980 0.00000 0.00000 0.00024 0.00024 1.76003 D6 1.34264 0.00000 0.00000 0.00031 0.00031 1.34295 D7 -0.09748 0.00000 0.00000 -0.00002 -0.00002 -0.09750 D8 -2.78356 0.00000 0.00000 0.00000 0.00000 -2.78356 D9 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D10 2.89981 0.00000 0.00000 0.00016 0.00016 2.89997 D11 -2.90009 0.00000 0.00000 0.00002 0.00002 -2.90008 D12 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00011 D13 0.98688 -0.00001 0.00000 -0.00026 -0.00026 0.98662 D14 3.02128 0.00001 0.00000 -0.00037 -0.00037 3.02092 D15 3.11406 -0.00001 0.00000 -0.00020 -0.00020 3.11386 D16 -1.13472 0.00000 0.00000 -0.00031 -0.00031 -1.13503 D17 -1.13243 -0.00001 0.00000 -0.00024 -0.00024 -1.13267 D18 0.90197 0.00000 0.00000 -0.00034 -0.00034 0.90163 D19 -0.56873 0.00000 0.00000 -0.00005 -0.00005 -0.56878 D20 -2.74958 0.00000 0.00000 -0.00002 -0.00002 -2.74960 D21 1.53650 0.00000 0.00000 -0.00007 -0.00007 1.53643 D22 1.22270 0.00000 0.00000 -0.00027 -0.00027 1.22243 D23 -0.95816 0.00000 0.00000 -0.00023 -0.00023 -0.95839 D24 -2.95526 0.00000 0.00000 -0.00029 -0.00029 -2.95555 D25 1.33497 -0.00001 0.00000 -0.00039 -0.00039 1.33457 D26 -0.84589 -0.00001 0.00000 -0.00036 -0.00036 -0.84625 D27 -2.84299 -0.00001 0.00000 -0.00041 -0.00041 -2.84340 D28 3.01237 0.00000 0.00000 -0.00004 -0.00004 3.01233 D29 0.83152 0.00000 0.00000 -0.00001 -0.00001 0.83151 D30 -1.16559 0.00000 0.00000 -0.00006 -0.00006 -1.16564 D31 1.13876 0.00000 0.00000 0.00017 0.00017 1.13893 D32 -1.75988 0.00000 0.00000 0.00011 0.00011 -1.75976 D33 1.55595 0.00000 0.00000 0.00012 0.00012 1.55607 D34 -1.34268 0.00000 0.00000 0.00006 0.00006 -1.34263 D35 2.99619 0.00000 0.00000 0.00016 0.00016 2.99635 D36 0.09755 0.00000 0.00000 0.00010 0.00010 0.09766 D37 -0.60111 0.00000 0.00000 0.00002 0.00002 -0.60109 D38 2.78344 0.00000 0.00000 -0.00004 -0.00004 2.78340 D39 -0.98617 -0.00001 0.00000 -0.00029 -0.00029 -0.98646 D40 -3.02061 -0.00001 0.00000 -0.00019 -0.00019 -3.02080 D41 -3.11347 0.00000 0.00000 -0.00023 -0.00023 -3.11370 D42 1.13528 0.00000 0.00000 -0.00013 -0.00013 1.13514 D43 1.13299 -0.00001 0.00000 -0.00023 -0.00023 1.13276 D44 -0.90145 0.00000 0.00000 -0.00013 -0.00013 -0.90158 D45 2.75080 0.00000 0.00000 -0.00027 -0.00027 2.75053 D46 -1.53520 0.00000 0.00000 -0.00026 -0.00026 -1.53546 D47 0.56982 0.00000 0.00000 -0.00014 -0.00014 0.56967 D48 0.95937 0.00000 0.00000 -0.00040 -0.00040 0.95897 D49 2.95655 0.00000 0.00000 -0.00039 -0.00039 2.95616 D50 -1.22162 0.00000 0.00000 -0.00027 -0.00027 -1.22189 D51 0.84704 0.00000 0.00000 -0.00034 -0.00034 0.84670 D52 2.84421 0.00000 0.00000 -0.00033 -0.00033 2.84389 D53 -1.33395 0.00000 0.00000 -0.00021 -0.00021 -1.33416 D54 -0.83047 0.00000 0.00000 -0.00042 -0.00042 -0.83089 D55 1.16671 0.00000 0.00000 -0.00041 -0.00041 1.16630 D56 -3.01145 0.00000 0.00000 -0.00029 -0.00029 -3.01174 D57 -2.24127 0.00001 0.00000 0.00095 0.00095 -2.24032 D58 0.32000 0.00001 0.00000 -0.00002 -0.00002 0.31997 D59 1.56314 -0.00001 0.00000 -0.00056 -0.00056 1.56257 D60 -0.00038 0.00001 0.00000 0.00027 0.00027 -0.00011 D61 -1.76508 0.00000 0.00000 -0.00117 -0.00117 -1.76625 D62 2.00981 0.00001 0.00000 0.00008 0.00008 2.00989 D63 1.76601 -0.00001 0.00000 -0.00066 -0.00066 1.76535 D64 0.00131 -0.00002 0.00000 -0.00210 -0.00210 -0.00079 D65 -2.50698 -0.00001 0.00000 -0.00085 -0.00085 -2.50783 D66 -2.01074 0.00001 0.00000 0.00092 0.00092 -2.00982 D67 2.50775 -0.00001 0.00000 -0.00052 -0.00052 2.50723 D68 -0.00055 0.00001 0.00000 0.00073 0.00073 0.00018 D69 -1.90808 -0.00001 0.00000 -0.00160 -0.00160 -1.90968 D70 2.69751 -0.00001 0.00000 -0.00125 -0.00125 2.69625 D71 0.10140 -0.00001 0.00000 -0.00226 -0.00226 0.09914 D72 1.90824 0.00000 0.00000 0.00145 0.00145 1.90969 D73 -0.10054 -0.00001 0.00000 0.00111 0.00111 -0.09943 D74 -2.69801 0.00000 0.00000 0.00222 0.00222 -2.69580 D75 -0.00070 0.00000 0.00000 0.00015 0.00015 -0.00056 D76 2.15922 0.00000 0.00000 0.00018 0.00018 2.15940 D77 -2.09003 0.00000 0.00000 0.00024 0.00024 -2.08979 D78 -2.16091 0.00000 0.00000 0.00030 0.00030 -2.16061 D79 -0.00098 0.00000 0.00000 0.00033 0.00033 -0.00065 D80 2.03296 0.00000 0.00000 0.00039 0.00039 2.03335 D81 2.08829 0.00000 0.00000 0.00027 0.00027 2.08856 D82 -2.03497 0.00000 0.00000 0.00031 0.00031 -2.03467 D83 -0.00103 0.00001 0.00000 0.00036 0.00036 -0.00067 D84 -0.16184 0.00001 0.00000 0.00293 0.00293 -0.15891 D85 -2.24431 0.00001 0.00000 0.00290 0.00290 -2.24142 D86 1.92378 0.00001 0.00000 0.00290 0.00290 1.92669 D87 0.16150 0.00000 0.00000 -0.00248 -0.00248 0.15902 D88 2.24393 0.00000 0.00000 -0.00240 -0.00240 2.24153 D89 -1.92408 -0.00001 0.00000 -0.00250 -0.00250 -1.92658 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005561 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-1.789962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121063 -0.703211 -0.652892 2 6 0 -1.177183 -1.364380 0.118203 3 6 0 -1.176431 1.364683 0.119099 4 6 0 -2.120700 0.704558 -0.652446 5 6 0 0.736415 -0.694324 -1.000924 6 1 0 0.454144 -1.343834 -1.812686 7 6 0 0.736603 0.694907 -1.000211 8 1 0 0.455132 1.345279 -1.811573 9 1 0 -1.074092 2.444859 0.025191 10 1 0 -1.075435 -2.444554 0.023546 11 6 0 -0.727030 0.778664 1.442067 12 1 0 0.256422 1.182996 1.705803 13 1 0 -1.414931 1.141148 2.218566 14 6 0 -0.727038 -0.779516 1.441410 15 1 0 0.256575 -1.184105 1.704165 16 1 0 -1.414419 -1.142667 2.218060 17 1 0 -2.687800 1.245444 -1.407584 18 1 0 -2.688527 -1.243333 -1.408305 19 8 0 1.821446 -1.148252 -0.254750 20 8 0 1.821966 1.147589 -0.253718 21 6 0 2.431083 -0.000746 0.328838 22 1 0 3.507437 -0.000893 0.111976 23 1 0 2.265476 -0.001191 1.414959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386593 0.000000 3 C 2.400934 2.729063 0.000000 4 C 1.407769 2.400964 1.386611 0.000000 5 C 2.878608 2.315874 3.025383 3.200221 0.000000 6 H 2.896068 2.527841 3.704948 3.488824 1.077264 7 C 3.200253 3.025572 2.315417 2.878405 1.389232 8 H 3.489360 3.705501 2.527819 2.896379 2.212748 9 H 3.386191 3.811768 1.089069 2.140847 3.766340 10 H 2.140836 1.089077 3.811774 3.386214 2.719492 11 C 2.920296 2.558884 1.515132 2.516901 3.206176 12 H 3.843651 3.326383 2.145626 3.382448 3.328828 13 H 3.485046 3.278066 2.124762 2.988550 4.285132 14 C 2.516987 1.515114 2.558916 2.920445 2.848498 15 H 3.382328 2.145562 3.325999 3.843449 2.790634 16 H 2.989118 2.124814 3.278579 3.485810 3.897300 17 H 2.165181 3.379522 2.151560 1.088299 3.956428 18 H 1.088300 2.151520 3.379518 2.165185 3.492505 19 O 3.987474 3.029452 3.929615 4.373966 1.392881 20 O 4.374046 3.929784 3.029276 3.987465 2.264814 21 C 4.709488 3.863087 3.862971 4.709469 2.263011 22 H 5.723486 4.879016 4.878881 5.723454 3.065609 23 H 4.900057 3.923233 3.923212 4.900080 2.941930 6 7 8 9 10 6 H 0.000000 7 C 2.212773 0.000000 8 H 2.689113 1.077274 0.000000 9 H 4.479675 2.718896 2.630837 0.000000 10 H 2.631148 3.766666 4.480304 4.889413 0.000000 11 C 4.061230 2.848501 3.507810 2.214542 3.538746 12 H 4.336327 2.791293 3.526721 2.487373 4.214612 13 H 5.091126 3.897275 4.447564 2.574244 4.217893 14 C 3.507532 3.205882 4.061302 3.538745 2.214513 15 H 3.526016 3.327877 4.335623 4.214144 2.487461 16 H 4.447348 4.284955 5.091467 4.218393 2.574046 17 H 4.091489 3.492218 3.170362 2.468905 4.273633 18 H 3.170175 3.956619 4.092203 4.273648 2.468845 19 O 2.082050 2.264913 3.241636 4.623089 3.185869 20 O 3.241683 1.392905 2.081882 3.185570 4.623342 21 C 3.209096 2.263087 3.208976 4.284791 4.284981 22 H 3.851028 3.065717 3.850816 5.194193 5.194422 23 H 3.937170 2.941947 3.937110 4.366615 4.366662 11 12 13 14 15 11 C 0.000000 12 H 1.095545 0.000000 13 H 1.098887 1.748742 0.000000 14 C 1.558180 2.211007 2.183144 0.000000 15 H 2.211026 2.367102 2.909526 1.095549 0.000000 16 H 2.183158 2.909093 2.283815 1.098889 1.748721 17 H 3.490417 4.285502 3.844481 4.007720 4.924941 18 H 4.007563 4.925187 4.523493 3.490478 4.285395 19 O 3.617585 3.424585 4.672556 3.083454 2.507480 20 O 3.083695 2.508367 4.073050 3.617266 3.423529 21 C 3.438086 2.833095 4.434728 3.437735 2.832022 22 H 4.506391 3.809328 5.474640 4.506043 3.808302 23 H 3.092572 2.350146 3.936511 3.092188 2.349172 16 17 18 19 20 16 H 0.000000 17 H 4.524364 0.000000 18 H 3.844998 2.488777 0.000000 19 O 4.072547 5.233747 4.656134 0.000000 20 O 4.672167 4.656069 5.233940 2.295841 0.000000 21 C 4.434075 5.547172 5.547260 1.424431 1.424453 22 H 5.473930 6.499491 6.499607 2.072073 2.072089 23 H 3.935678 5.835734 5.835742 2.073847 2.073856 21 22 23 21 C 0.000000 22 H 1.097984 0.000000 23 H 1.098674 1.800065 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109573 -0.703809 -0.726824 2 6 0 -1.194110 -1.364569 0.078139 3 6 0 -1.193939 1.364495 0.078297 4 6 0 -2.109508 0.703960 -0.726759 5 6 0 0.758634 -0.694415 -0.971127 6 1 0 0.506083 -1.344206 -1.792400 7 6 0 0.758518 0.694816 -0.970797 8 1 0 0.506490 1.344908 -1.792004 9 1 0 -1.088481 2.444666 -0.012145 10 1 0 -1.088783 -2.444747 -0.012469 11 6 0 -0.792634 0.778930 1.416839 12 1 0 0.180539 1.183541 1.715912 13 1 0 -1.508283 1.141480 2.167811 14 6 0 -0.792306 -0.779250 1.416618 15 1 0 0.181225 -1.183560 1.714943 16 1 0 -1.507294 -1.142334 2.167962 17 1 0 -2.648993 1.244521 -1.502094 18 1 0 -2.649194 -1.244256 -1.502144 19 8 0 1.816017 -1.147911 -0.186015 20 8 0 1.816039 1.147929 -0.185607 21 6 0 2.403885 -0.000118 0.418951 22 1 0 3.487388 -0.000097 0.241218 23 1 0 2.199046 -0.000302 1.498361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099719 1.0127243 0.9486879 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 650.5294154562 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000352 -0.000027 0.000079 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668976 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.000003681 0.000010393 0.000004835 2 6 -0.000002238 -0.000004424 0.000000658 3 6 0.000001975 -0.000003092 -0.000004284 4 6 0.000002874 -0.000010026 -0.000003465 5 6 -0.000027915 -0.000000550 0.000001257 6 1 0.000011955 -0.000009553 0.000003288 7 6 0.000015952 -0.000008911 -0.000004700 8 1 -0.000013620 -0.000000053 0.000000705 9 1 -0.000000818 0.000000316 0.000000505 10 1 0.000002716 0.000004861 -0.000003865 11 6 0.000000971 0.000000550 -0.000001065 12 1 0.000003052 -0.000000307 -0.000001961 13 1 0.000001812 0.000000992 0.000001091 14 6 0.000000816 0.000000425 -0.000001310 15 1 -0.000001541 -0.000001746 0.000001587 16 1 -0.000000289 0.000001136 -0.000000327 17 1 -0.000000537 0.000000456 0.000001419 18 1 0.000000162 0.000000515 -0.000000153 19 8 -0.000008396 0.000002996 -0.000011895 20 8 0.000014817 -0.000003456 0.000024280 21 6 0.000001180 0.000020895 -0.000002644 22 1 0.000000335 0.000000302 -0.000001351 23 1 0.000000419 -0.000001720 -0.000002603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027915 RMS 0.000007094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018151 RMS 0.000003069 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02046 0.00136 0.00199 0.00451 0.00577 Eigenvalues --- 0.00757 0.01071 0.01161 0.01224 0.01269 Eigenvalues --- 0.01420 0.01876 0.02080 0.02591 0.02910 Eigenvalues --- 0.03110 0.03469 0.03658 0.03898 0.04704 Eigenvalues --- 0.05140 0.05690 0.05883 0.06304 0.07085 Eigenvalues --- 0.07414 0.07966 0.07998 0.09057 0.09315 Eigenvalues --- 0.09801 0.10049 0.10517 0.11125 0.11760 Eigenvalues --- 0.11812 0.12296 0.14984 0.17356 0.18638 Eigenvalues --- 0.23411 0.25005 0.26032 0.26205 0.28347 Eigenvalues --- 0.28898 0.29732 0.30294 0.30375 0.31322 Eigenvalues --- 0.31663 0.31871 0.32570 0.33621 0.34738 Eigenvalues --- 0.35017 0.35597 0.36113 0.36173 0.37488 Eigenvalues --- 0.43958 0.47559 0.48487 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 0.49265 0.44110 0.23845 -0.21783 0.20269 D74 D70 D63 A29 D37 1 -0.19675 0.17527 -0.17142 0.14438 0.13266 RFO step: Lambda0=1.643426662D-10 Lambda=-3.74159116D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027758 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62028 0.00000 0.00000 0.00001 0.00001 2.62029 R2 2.66030 -0.00001 0.00000 -0.00004 -0.00004 2.66026 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37637 0.00000 0.00000 -0.00046 -0.00046 4.37590 R5 4.77693 0.00000 0.00000 -0.00008 -0.00008 4.77684 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R8 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62031 R9 4.37550 0.00000 0.00000 0.00033 0.00033 4.37583 R10 4.77689 0.00000 0.00000 -0.00010 -0.00010 4.77679 R11 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R12 2.86318 0.00000 0.00000 -0.00002 -0.00002 2.86317 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R15 2.62527 0.00000 0.00000 -0.00001 -0.00001 2.62525 R16 2.63216 -0.00001 0.00000 0.00002 0.00002 2.63218 R17 4.97215 0.00000 0.00000 -0.00036 -0.00036 4.97179 R18 2.03575 0.00000 0.00000 0.00000 0.00000 2.03576 R19 2.63221 0.00002 0.00000 0.00002 0.00002 2.63223 R20 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R23 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.69178 0.00001 0.00000 0.00005 0.00005 2.69184 R26 2.69183 -0.00002 0.00000 -0.00008 -0.00008 2.69175 R27 2.07489 0.00000 0.00000 0.00004 0.00004 2.07493 R28 2.07619 0.00000 0.00000 -0.00002 -0.00002 2.07618 A1 2.06744 0.00000 0.00000 -0.00001 -0.00001 2.06743 A2 2.09937 0.00000 0.00000 0.00001 0.00001 2.09937 A3 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A4 1.72721 0.00000 0.00000 0.00008 0.00008 1.72730 A5 1.58144 0.00000 0.00000 0.00016 0.00016 1.58159 A6 2.08082 0.00000 0.00000 -0.00002 -0.00002 2.08080 A7 2.09884 0.00000 0.00000 -0.00002 -0.00002 2.09882 A8 1.73936 0.00000 0.00000 -0.00006 -0.00006 1.73930 A9 1.63569 0.00000 0.00000 0.00001 0.00001 1.63570 A10 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A11 2.01641 0.00000 0.00000 0.00002 0.00002 2.01644 A12 1.72738 0.00000 0.00000 -0.00001 -0.00001 1.72738 A13 1.58170 0.00000 0.00000 -0.00001 -0.00001 1.58169 A14 2.08082 0.00000 0.00000 -0.00002 -0.00002 2.08080 A15 2.09868 0.00000 0.00000 0.00007 0.00007 2.09875 A16 1.73917 0.00000 0.00000 0.00007 0.00007 1.73925 A17 1.63600 0.00000 0.00000 -0.00018 -0.00018 1.63582 A18 1.45162 0.00000 0.00000 0.00007 0.00007 1.45168 A19 2.06291 0.00000 0.00000 -0.00018 -0.00018 2.06273 A20 2.01644 0.00000 0.00000 -0.00001 -0.00001 2.01643 A21 2.06738 0.00000 0.00000 0.00002 0.00002 2.06740 A22 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A23 2.09941 0.00000 0.00000 -0.00002 -0.00002 2.09939 A24 1.86418 0.00000 0.00000 0.00015 0.00015 1.86434 A25 1.86555 0.00000 0.00000 -0.00007 -0.00007 1.86548 A26 2.21849 0.00001 0.00000 0.00007 0.00007 2.21855 A27 1.99468 -0.00001 0.00000 -0.00016 -0.00016 1.99452 A28 1.90235 -0.00001 0.00000 -0.00007 -0.00007 1.90227 A29 1.44917 0.00000 0.00000 -0.00011 -0.00011 1.44906 A30 1.86440 0.00000 0.00000 -0.00015 -0.00015 1.86425 A31 1.86577 0.00000 0.00000 -0.00023 -0.00023 1.86554 A32 2.21843 0.00000 0.00000 0.00010 0.00010 2.21853 A33 1.90220 0.00000 0.00000 0.00009 0.00009 1.90229 A34 1.99438 0.00000 0.00000 0.00016 0.00016 1.99454 A35 1.91104 0.00000 0.00000 -0.00003 -0.00003 1.91101 A36 1.87941 0.00000 0.00000 0.00003 0.00003 1.87944 A37 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A38 1.84429 0.00000 0.00000 0.00000 0.00000 1.84429 A39 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94891 A40 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A41 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A42 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A43 1.87950 0.00000 0.00000 -0.00001 -0.00001 1.87950 A44 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94892 A45 1.90729 0.00000 0.00000 0.00001 0.00001 1.90729 A46 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A47 1.86538 0.00001 0.00000 0.00011 0.00010 1.86548 A48 1.86542 0.00000 0.00000 0.00005 0.00005 1.86547 A49 1.87430 0.00000 0.00000 0.00004 0.00004 1.87434 A50 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91614 A51 1.91791 0.00000 0.00000 -0.00005 -0.00005 1.91786 A52 1.91614 0.00000 0.00000 0.00002 0.00002 1.91617 A53 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A54 1.92092 0.00000 0.00000 -0.00002 -0.00002 1.92091 D1 -1.13879 0.00000 0.00000 -0.00003 -0.00003 -1.13882 D2 -1.55587 0.00000 0.00000 -0.00007 -0.00007 -1.55594 D3 -2.99632 0.00000 0.00000 0.00000 0.00000 -2.99633 D4 0.60080 0.00000 0.00000 0.00003 0.00003 0.60083 D5 1.76003 0.00000 0.00000 -0.00004 -0.00004 1.76000 D6 1.34295 0.00000 0.00000 -0.00008 -0.00008 1.34287 D7 -0.09750 0.00000 0.00000 -0.00001 -0.00001 -0.09751 D8 -2.78356 0.00000 0.00000 0.00002 0.00002 -2.78354 D9 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D10 2.89997 0.00000 0.00000 0.00005 0.00005 2.90002 D11 -2.90008 0.00000 0.00000 0.00001 0.00001 -2.90006 D12 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D13 0.98662 0.00000 0.00000 -0.00005 -0.00005 0.98657 D14 3.02092 0.00000 0.00000 -0.00009 -0.00009 3.02083 D15 3.11386 0.00000 0.00000 -0.00006 -0.00006 3.11380 D16 -1.13503 0.00000 0.00000 -0.00011 -0.00011 -1.13513 D17 -1.13267 0.00000 0.00000 -0.00004 -0.00004 -1.13271 D18 0.90163 0.00000 0.00000 -0.00009 -0.00009 0.90154 D19 -0.56878 0.00000 0.00000 -0.00021 -0.00021 -0.56899 D20 -2.74960 0.00000 0.00000 -0.00019 -0.00019 -2.74978 D21 1.53643 0.00000 0.00000 -0.00020 -0.00020 1.53623 D22 1.22243 0.00000 0.00000 -0.00011 -0.00011 1.22232 D23 -0.95839 0.00000 0.00000 -0.00008 -0.00008 -0.95848 D24 -2.95555 0.00000 0.00000 -0.00010 -0.00010 -2.95565 D25 1.33457 0.00000 0.00000 0.00000 0.00000 1.33457 D26 -0.84625 0.00000 0.00000 0.00002 0.00002 -0.84623 D27 -2.84340 0.00000 0.00000 0.00000 0.00000 -2.84340 D28 3.01233 0.00000 0.00000 -0.00017 -0.00017 3.01217 D29 0.83151 0.00000 0.00000 -0.00014 -0.00014 0.83137 D30 -1.16564 0.00000 0.00000 -0.00016 -0.00016 -1.16580 D31 1.13893 0.00000 0.00000 -0.00009 -0.00009 1.13884 D32 -1.75976 0.00000 0.00000 -0.00014 -0.00014 -1.75990 D33 1.55607 0.00000 0.00000 -0.00008 -0.00008 1.55599 D34 -1.34263 0.00000 0.00000 -0.00013 -0.00013 -1.34276 D35 2.99635 0.00000 0.00000 -0.00001 -0.00001 2.99634 D36 0.09766 0.00000 0.00000 -0.00006 -0.00006 0.09759 D37 -0.60109 0.00000 0.00000 0.00011 0.00011 -0.60097 D38 2.78340 0.00000 0.00000 0.00006 0.00006 2.78347 D39 -0.98646 0.00000 0.00000 0.00000 0.00000 -0.98646 D40 -3.02080 0.00000 0.00000 0.00008 0.00008 -3.02072 D41 -3.11370 0.00000 0.00000 -0.00001 -0.00001 -3.11370 D42 1.13514 0.00000 0.00000 0.00007 0.00007 1.13522 D43 1.13276 0.00000 0.00000 0.00003 0.00003 1.13279 D44 -0.90158 0.00000 0.00000 0.00011 0.00011 -0.90147 D45 2.75053 0.00000 0.00000 -0.00033 -0.00033 2.75020 D46 -1.53546 0.00000 0.00000 -0.00033 -0.00033 -1.53580 D47 0.56967 0.00000 0.00000 -0.00029 -0.00029 0.56938 D48 0.95897 0.00000 0.00000 -0.00022 -0.00022 0.95875 D49 2.95616 0.00000 0.00000 -0.00022 -0.00022 2.95593 D50 -1.22189 0.00000 0.00000 -0.00018 -0.00018 -1.22207 D51 0.84670 0.00000 0.00000 -0.00023 -0.00023 0.84647 D52 2.84389 0.00000 0.00000 -0.00023 -0.00023 2.84366 D53 -1.33416 0.00000 0.00000 -0.00019 -0.00019 -1.33435 D54 -0.83089 0.00000 0.00000 -0.00021 -0.00021 -0.83110 D55 1.16630 0.00000 0.00000 -0.00021 -0.00021 1.16609 D56 -3.01174 0.00000 0.00000 -0.00017 -0.00017 -3.01192 D57 -2.24032 0.00000 0.00000 -0.00032 -0.00032 -2.24064 D58 0.31997 0.00000 0.00000 -0.00003 -0.00003 0.31994 D59 1.56257 0.00001 0.00000 0.00002 0.00002 1.56259 D60 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D61 -1.76625 0.00000 0.00000 0.00040 0.00040 -1.76585 D62 2.00989 0.00000 0.00000 -0.00026 -0.00026 2.00963 D63 1.76535 0.00000 0.00000 0.00044 0.00044 1.76579 D64 -0.00079 0.00001 0.00000 0.00079 0.00079 0.00001 D65 -2.50783 0.00000 0.00000 0.00014 0.00014 -2.50770 D66 -2.00982 0.00000 0.00000 0.00008 0.00008 -2.00973 D67 2.50723 0.00000 0.00000 0.00044 0.00044 2.50767 D68 0.00018 0.00000 0.00000 -0.00022 -0.00022 -0.00003 D69 -1.90968 0.00000 0.00000 -0.00062 -0.00062 -1.91031 D70 2.69625 0.00000 0.00000 -0.00074 -0.00074 2.69552 D71 0.09914 0.00000 0.00000 -0.00052 -0.00052 0.09862 D72 1.90969 0.00000 0.00000 0.00061 0.00061 1.91030 D73 -0.09943 0.00000 0.00000 0.00086 0.00086 -0.09857 D74 -2.69580 0.00000 0.00000 0.00031 0.00031 -2.69548 D75 -0.00056 0.00000 0.00000 0.00031 0.00031 -0.00024 D76 2.15940 0.00000 0.00000 0.00030 0.00030 2.15970 D77 -2.08979 0.00000 0.00000 0.00032 0.00032 -2.08947 D78 -2.16061 0.00000 0.00000 0.00036 0.00036 -2.16025 D79 -0.00065 0.00000 0.00000 0.00035 0.00035 -0.00030 D80 2.03335 0.00000 0.00000 0.00037 0.00037 2.03371 D81 2.08856 0.00000 0.00000 0.00036 0.00036 2.08892 D82 -2.03467 0.00000 0.00000 0.00035 0.00035 -2.03432 D83 -0.00067 0.00000 0.00000 0.00036 0.00036 -0.00031 D84 -0.15891 0.00000 0.00000 0.00104 0.00104 -0.15787 D85 -2.24142 0.00000 0.00000 0.00099 0.00099 -2.24043 D86 1.92669 0.00000 0.00000 0.00104 0.00104 1.92773 D87 0.15902 0.00000 0.00000 -0.00117 -0.00117 0.15785 D88 2.24153 0.00000 0.00000 -0.00114 -0.00114 2.24039 D89 -1.92658 0.00000 0.00000 -0.00114 -0.00114 -1.92772 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002167 0.001800 NO RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.862557D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121088 -0.703204 -0.653023 2 6 0 -1.177212 -1.364353 0.118105 3 6 0 -1.176610 1.364694 0.119113 4 6 0 -2.120793 0.704543 -0.652506 5 6 0 0.736317 -0.694366 -1.000672 6 1 0 0.454408 -1.343981 -1.812480 7 6 0 0.736672 0.694859 -1.000096 8 1 0 0.455079 1.345272 -1.811385 9 1 0 -1.074338 2.444880 0.025235 10 1 0 -1.075414 -2.444506 0.023395 11 6 0 -0.727069 0.778664 1.442019 12 1 0 0.256480 1.182897 1.705557 13 1 0 -1.414780 1.141247 2.218641 14 6 0 -0.727227 -0.779513 1.441381 15 1 0 0.256312 -1.184178 1.704294 16 1 0 -1.414771 -1.142595 2.217918 17 1 0 -2.687910 1.245451 -1.407615 18 1 0 -2.688472 -1.243320 -1.408500 19 8 0 1.821201 -1.148253 -0.254244 20 8 0 1.821773 1.147608 -0.253246 21 6 0 2.431336 -0.000699 0.328797 22 1 0 3.507535 -0.000880 0.111063 23 1 0 2.266623 -0.001147 1.415044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386599 0.000000 3 C 2.400923 2.729047 0.000000 4 C 1.407746 2.400940 1.386606 0.000000 5 C 2.878489 2.315629 3.025382 3.200194 0.000000 6 H 2.896224 2.527797 3.705157 3.489076 1.077268 7 C 3.200285 3.025504 2.315590 2.878544 1.389225 8 H 3.489225 3.705317 2.527769 2.896317 2.212798 9 H 3.386170 3.811753 1.089070 2.140835 3.766407 10 H 2.140820 1.089065 3.811745 3.386173 2.719204 11 C 2.920347 2.558887 1.515123 2.516942 3.205941 12 H 3.843579 3.326252 2.145600 3.382411 3.328368 13 H 3.485301 3.278219 2.124775 2.988754 4.284935 14 C 2.516983 1.515119 2.558899 2.920413 2.848304 15 H 3.382353 2.145565 3.326080 3.843488 2.790548 16 H 2.989022 2.124812 3.278444 3.485644 3.897103 17 H 2.165168 3.379513 2.151545 1.088299 3.956492 18 H 1.088300 2.151529 3.379506 2.165169 3.492399 19 O 3.987321 3.029162 3.929525 4.373875 1.392889 20 O 4.373954 3.929600 3.029204 3.987422 2.264890 21 C 4.709782 3.863361 3.863358 4.709798 2.263128 22 H 5.723502 4.879135 4.879146 5.723524 3.065375 23 H 4.901203 3.924332 3.924387 4.901243 2.942460 6 7 8 9 10 6 H 0.000000 7 C 2.212806 0.000000 8 H 2.689253 1.077276 0.000000 9 H 4.479925 2.719123 2.630861 0.000000 10 H 2.630960 3.766537 4.480094 4.889386 0.000000 11 C 4.061192 2.848418 3.507586 2.214531 3.538738 12 H 4.335997 2.790935 3.526286 2.487400 4.214458 13 H 5.091184 3.897213 4.447371 2.574177 4.218044 14 C 3.507492 3.205867 4.061164 3.538738 2.214524 15 H 3.525972 3.327949 4.335623 4.214252 2.487437 16 H 4.447302 4.284922 5.091278 4.218261 2.574114 17 H 4.091850 3.492418 3.170391 2.468867 4.273607 18 H 3.170335 3.956632 4.092070 4.273622 2.468831 19 O 2.081954 2.264853 3.241704 4.623079 3.185550 20 O 3.241745 1.392914 2.081999 3.185580 4.623148 21 C 3.209006 2.263104 3.208989 4.285178 4.285178 22 H 3.850392 3.065356 3.850379 5.194484 5.194459 23 H 3.937543 2.942461 3.937561 4.367681 4.367597 11 12 13 14 15 11 C 0.000000 12 H 1.095547 0.000000 13 H 1.098887 1.748742 0.000000 14 C 1.558178 2.211000 2.183158 0.000000 15 H 2.211012 2.367075 2.909416 1.095548 0.000000 16 H 2.183161 2.909210 2.283842 1.098887 1.748730 17 H 3.490445 4.285462 3.844666 4.007685 4.924989 18 H 4.007616 4.925101 4.523782 3.490476 4.285410 19 O 3.617181 3.423950 4.672102 3.083115 2.507197 20 O 3.083284 2.507648 4.072535 3.617038 3.423427 21 C 3.438341 2.833084 4.434879 3.438156 2.832550 22 H 4.506773 3.809606 5.474990 4.506576 3.809071 23 H 3.093707 2.350964 3.937456 3.093491 2.350442 16 17 18 19 20 16 H 0.000000 17 H 4.524173 0.000000 18 H 3.844915 2.488772 0.000000 19 O 4.072239 5.233753 4.656016 0.000000 20 O 4.671927 4.656112 5.233875 2.295862 0.000000 21 C 4.434551 5.547494 5.547498 1.424459 1.424413 22 H 5.474618 6.499482 6.499479 2.072109 2.072086 23 H 3.937026 5.836849 5.836811 2.073832 2.073819 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098665 1.800064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109624 -0.703892 -0.726683 2 6 0 -1.194065 -1.364533 0.078278 3 6 0 -1.194047 1.364513 0.078209 4 6 0 -2.109630 0.703855 -0.726722 5 6 0 0.758466 -0.694577 -0.970970 6 1 0 0.506173 -1.344573 -1.792164 7 6 0 0.758520 0.694648 -0.970940 8 1 0 0.506265 1.344680 -1.792127 9 1 0 -1.088670 2.444684 -0.012351 10 1 0 -1.088698 -2.444701 -0.012261 11 6 0 -0.792432 0.779103 1.416715 12 1 0 0.180882 1.183651 1.715420 13 1 0 -1.507800 1.141845 2.167862 14 6 0 -0.792255 -0.779075 1.416699 15 1 0 0.181235 -1.183423 1.715104 16 1 0 -1.507307 -1.141997 2.168059 17 1 0 -2.649231 1.244343 -1.502027 18 1 0 -2.649261 -1.244428 -1.501930 19 8 0 1.815790 -1.147936 -0.185687 20 8 0 1.815866 1.147926 -0.185593 21 6 0 2.404253 -0.000021 0.418535 22 1 0 3.487610 -0.000057 0.239789 23 1 0 2.200439 -0.000075 1.498130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100738 1.0127348 0.9486722 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 650.5322936170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000035 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668992 A.U. after 7 cycles NFock= 7 Conv=0.55D-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 -0.000005891 -0.000004073 0.000003745 2 6 0.000001840 0.000004815 -0.000000921 3 6 -0.000002380 0.000001600 -0.000000368 4 6 0.000004367 0.000004983 -0.000000578 5 6 0.000008595 0.000005974 -0.000000673 6 1 -0.000002852 0.000001239 -0.000002790 7 6 -0.000008611 0.000000865 0.000002271 8 1 0.000001620 -0.000001321 0.000003193 9 1 0.000000764 0.000000159 -0.000000254 10 1 0.000002494 -0.000003548 -0.000000815 11 6 0.000000929 -0.000000100 -0.000000950 12 1 0.000001678 0.000000033 -0.000001037 13 1 0.000001065 -0.000000033 0.000001050 14 6 -0.000000537 -0.000001242 0.000000773 15 1 -0.000000686 -0.000000357 0.000000827 16 1 -0.000000644 0.000000148 -0.000000391 17 1 -0.000000453 0.000000325 0.000000580 18 1 0.000000036 0.000000051 0.000000205 19 8 0.000011257 0.000001169 0.000006438 20 8 -0.000009713 0.000003103 -0.000012105 21 6 -0.000001895 -0.000014659 0.000002611 22 1 0.000000074 -0.000000342 -0.000000421 23 1 -0.000001058 0.000001212 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014659 RMS 0.000003899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009663 RMS 0.000001801 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02046 0.00145 0.00238 0.00438 0.00565 Eigenvalues --- 0.00728 0.01069 0.01155 0.01229 0.01275 Eigenvalues --- 0.01417 0.01876 0.02074 0.02608 0.02904 Eigenvalues --- 0.03109 0.03462 0.03654 0.03899 0.04716 Eigenvalues --- 0.05142 0.05690 0.05888 0.06305 0.07085 Eigenvalues --- 0.07415 0.07965 0.07998 0.09058 0.09323 Eigenvalues --- 0.09821 0.10047 0.10517 0.11129 0.11760 Eigenvalues --- 0.11813 0.12299 0.14984 0.17356 0.18642 Eigenvalues --- 0.23414 0.25006 0.26032 0.26209 0.28352 Eigenvalues --- 0.28899 0.29737 0.30341 0.30385 0.31322 Eigenvalues --- 0.31663 0.31870 0.32570 0.33623 0.34738 Eigenvalues --- 0.35017 0.35597 0.36113 0.36173 0.37488 Eigenvalues --- 0.43958 0.47559 0.48486 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 0.49266 0.44053 0.23854 -0.21867 0.20275 D74 D70 D63 A29 D37 1 -0.19686 0.17598 -0.17221 0.14507 0.13251 RFO step: Lambda0=1.286852569D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009448 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66026 0.00000 0.00000 0.00002 0.00002 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37590 0.00000 0.00000 0.00007 0.00007 4.37598 R5 4.77684 0.00000 0.00000 -0.00002 -0.00002 4.77682 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R8 2.62031 0.00000 0.00000 0.00000 0.00000 2.62030 R9 4.37583 0.00000 0.00000 -0.00004 -0.00004 4.37579 R10 4.77679 0.00000 0.00000 -0.00001 -0.00001 4.77678 R11 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R12 2.86317 0.00000 0.00000 0.00000 0.00000 2.86317 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R15 2.62525 0.00000 0.00000 -0.00001 -0.00001 2.62525 R16 2.63218 0.00001 0.00000 0.00002 0.00002 2.63220 R17 4.97179 0.00000 0.00000 -0.00009 -0.00009 4.97171 R18 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03575 R19 2.63223 -0.00001 0.00000 -0.00002 -0.00002 2.63221 R20 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R23 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.69184 -0.00001 0.00000 -0.00004 -0.00004 2.69180 R26 2.69175 0.00001 0.00000 0.00004 0.00004 2.69179 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R28 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06743 0.00000 0.00000 -0.00001 -0.00001 2.06742 A2 2.09937 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A4 1.72730 0.00000 0.00000 0.00002 0.00002 1.72732 A5 1.58159 0.00000 0.00000 0.00003 0.00003 1.58162 A6 2.08080 0.00000 0.00000 0.00001 0.00001 2.08081 A7 2.09882 0.00000 0.00000 -0.00002 -0.00002 2.09880 A8 1.73930 0.00000 0.00000 -0.00004 -0.00004 1.73926 A9 1.63570 0.00000 0.00000 0.00003 0.00003 1.63573 A10 2.06261 0.00000 0.00000 0.00003 0.00003 2.06264 A11 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A12 1.72738 0.00000 0.00000 -0.00001 -0.00001 1.72736 A13 1.58169 0.00000 0.00000 -0.00003 -0.00003 1.58166 A14 2.08080 0.00000 0.00000 0.00001 0.00001 2.08081 A15 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A16 1.73925 0.00000 0.00000 -0.00002 -0.00002 1.73922 A17 1.63582 0.00000 0.00000 0.00001 0.00001 1.63583 A18 1.45168 0.00000 0.00000 -0.00001 -0.00001 1.45168 A19 2.06273 0.00000 0.00000 0.00001 0.00001 2.06274 A20 2.01643 0.00000 0.00000 0.00000 0.00000 2.01644 A21 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 A22 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A23 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A24 1.86434 0.00000 0.00000 -0.00005 -0.00005 1.86428 A25 1.86548 0.00000 0.00000 0.00004 0.00004 1.86552 A26 2.21855 0.00000 0.00000 0.00000 0.00000 2.21855 A27 1.99452 0.00000 0.00000 0.00003 0.00003 1.99454 A28 1.90227 0.00000 0.00000 0.00002 0.00002 1.90229 A29 1.44906 0.00000 0.00000 0.00004 0.00004 1.44910 A30 1.86425 0.00000 0.00000 0.00005 0.00005 1.86431 A31 1.86554 0.00000 0.00000 0.00003 0.00003 1.86557 A32 2.21853 0.00000 0.00000 -0.00001 -0.00001 2.21852 A33 1.90229 0.00000 0.00000 -0.00002 -0.00002 1.90227 A34 1.99454 0.00000 0.00000 -0.00003 -0.00003 1.99451 A35 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A36 1.87944 0.00000 0.00000 0.00001 0.00001 1.87945 A37 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A38 1.84429 0.00000 0.00000 -0.00001 -0.00001 1.84428 A39 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A40 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A41 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A42 1.91097 0.00000 0.00000 0.00001 0.00001 1.91098 A43 1.87950 0.00000 0.00000 -0.00001 -0.00001 1.87949 A44 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A45 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A46 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A47 1.86548 0.00000 0.00000 -0.00003 -0.00003 1.86545 A48 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86545 A49 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A50 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A51 1.91786 0.00000 0.00000 0.00002 0.00002 1.91788 A52 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A53 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91788 A54 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 D1 -1.13882 0.00000 0.00000 0.00001 0.00001 -1.13881 D2 -1.55594 0.00000 0.00000 0.00001 0.00001 -1.55593 D3 -2.99633 0.00000 0.00000 0.00004 0.00004 -2.99629 D4 0.60083 0.00000 0.00000 0.00005 0.00005 0.60088 D5 1.76000 0.00000 0.00000 -0.00002 -0.00002 1.75997 D6 1.34287 0.00000 0.00000 -0.00003 -0.00003 1.34285 D7 -0.09751 0.00000 0.00000 0.00000 0.00000 -0.09751 D8 -2.78354 0.00000 0.00000 0.00001 0.00001 -2.78353 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 2.90002 0.00000 0.00000 -0.00002 -0.00002 2.90001 D11 -2.90006 0.00000 0.00000 0.00002 0.00002 -2.90004 D12 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D13 0.98657 0.00000 0.00000 -0.00005 -0.00005 0.98653 D14 3.02083 0.00000 0.00000 -0.00003 -0.00003 3.02079 D15 3.11380 0.00000 0.00000 -0.00003 -0.00003 3.11377 D16 -1.13513 0.00000 0.00000 -0.00002 -0.00002 -1.13515 D17 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D18 0.90154 0.00000 0.00000 -0.00002 -0.00002 0.90152 D19 -0.56899 0.00000 0.00000 -0.00008 -0.00008 -0.56907 D20 -2.74978 0.00000 0.00000 -0.00009 -0.00009 -2.74988 D21 1.53623 0.00000 0.00000 -0.00009 -0.00009 1.53613 D22 1.22232 0.00000 0.00000 -0.00004 -0.00004 1.22228 D23 -0.95848 0.00000 0.00000 -0.00006 -0.00006 -0.95853 D24 -2.95565 0.00000 0.00000 -0.00006 -0.00006 -2.95571 D25 1.33457 0.00000 0.00000 -0.00004 -0.00004 1.33453 D26 -0.84623 0.00000 0.00000 -0.00005 -0.00005 -0.84628 D27 -2.84340 0.00000 0.00000 -0.00006 -0.00006 -2.84346 D28 3.01217 0.00000 0.00000 -0.00007 -0.00007 3.01210 D29 0.83137 0.00000 0.00000 -0.00008 -0.00008 0.83128 D30 -1.16580 0.00000 0.00000 -0.00009 -0.00009 -1.16589 D31 1.13884 0.00000 0.00000 0.00001 0.00001 1.13885 D32 -1.75990 0.00000 0.00000 0.00001 0.00001 -1.75989 D33 1.55599 0.00000 0.00000 0.00000 0.00000 1.55599 D34 -1.34276 0.00000 0.00000 0.00001 0.00001 -1.34275 D35 2.99634 0.00000 0.00000 -0.00003 -0.00003 2.99632 D36 0.09759 0.00000 0.00000 -0.00002 -0.00002 0.09758 D37 -0.60097 0.00000 0.00000 0.00000 0.00000 -0.60097 D38 2.78347 0.00000 0.00000 0.00001 0.00001 2.78348 D39 -0.98646 0.00000 0.00000 -0.00004 -0.00004 -0.98650 D40 -3.02072 0.00000 0.00000 -0.00006 -0.00006 -3.02078 D41 -3.11370 0.00000 0.00000 -0.00004 -0.00004 -3.11375 D42 1.13522 0.00000 0.00000 -0.00006 -0.00006 1.13516 D43 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D44 -0.90147 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D45 2.75020 0.00000 0.00000 -0.00003 -0.00003 2.75018 D46 -1.53580 0.00000 0.00000 -0.00003 -0.00003 -1.53583 D47 0.56938 0.00000 0.00000 -0.00004 -0.00004 0.56935 D48 0.95875 0.00000 0.00000 -0.00002 -0.00002 0.95873 D49 2.95593 0.00000 0.00000 -0.00002 -0.00002 2.95591 D50 -1.22207 0.00000 0.00000 -0.00003 -0.00003 -1.22210 D51 0.84647 0.00000 0.00000 0.00000 0.00000 0.84647 D52 2.84366 0.00000 0.00000 0.00000 0.00000 2.84366 D53 -1.33435 0.00000 0.00000 -0.00001 -0.00001 -1.33435 D54 -0.83110 0.00000 0.00000 0.00001 0.00001 -0.83109 D55 1.16609 0.00000 0.00000 0.00000 0.00000 1.16609 D56 -3.01192 0.00000 0.00000 0.00000 0.00000 -3.01192 D57 -2.24064 0.00000 0.00000 0.00010 0.00010 -2.24054 D58 0.31994 0.00000 0.00000 0.00001 0.00001 0.31994 D59 1.56259 0.00000 0.00000 0.00002 0.00002 1.56261 D60 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D61 -1.76585 0.00000 0.00000 -0.00001 -0.00001 -1.76586 D62 2.00963 0.00000 0.00000 0.00010 0.00010 2.00973 D63 1.76579 0.00000 0.00000 -0.00006 -0.00006 1.76573 D64 0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D65 -2.50770 0.00000 0.00000 0.00000 0.00000 -2.50770 D66 -2.00973 0.00000 0.00000 0.00002 0.00002 -2.00972 D67 2.50767 0.00000 0.00000 -0.00004 -0.00004 2.50763 D68 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D69 -1.91031 0.00000 0.00000 0.00019 0.00019 -1.91011 D70 2.69552 0.00000 0.00000 0.00021 0.00021 2.69573 D71 0.09862 0.00000 0.00000 0.00016 0.00016 0.09878 D72 1.91030 0.00000 0.00000 -0.00020 -0.00020 1.91010 D73 -0.09857 0.00000 0.00000 -0.00027 -0.00027 -0.09884 D74 -2.69548 0.00000 0.00000 -0.00018 -0.00018 -2.69567 D75 -0.00024 0.00000 0.00000 0.00007 0.00007 -0.00018 D76 2.15970 0.00000 0.00000 0.00008 0.00008 2.15979 D77 -2.08947 0.00000 0.00000 0.00008 0.00008 -2.08938 D78 -2.16025 0.00000 0.00000 0.00007 0.00007 -2.16018 D79 -0.00030 0.00000 0.00000 0.00008 0.00008 -0.00021 D80 2.03371 0.00000 0.00000 0.00008 0.00008 2.03380 D81 2.08892 0.00000 0.00000 0.00007 0.00007 2.08899 D82 -2.03432 0.00000 0.00000 0.00009 0.00009 -2.03423 D83 -0.00031 0.00000 0.00000 0.00009 0.00009 -0.00022 D84 -0.15787 0.00000 0.00000 -0.00032 -0.00032 -0.15820 D85 -2.24043 0.00000 0.00000 -0.00030 -0.00030 -2.24073 D86 1.92773 0.00000 0.00000 -0.00033 -0.00033 1.92739 D87 0.15785 0.00000 0.00000 0.00037 0.00037 0.15822 D88 2.24039 0.00000 0.00000 0.00036 0.00036 2.24075 D89 -1.92772 0.00000 0.00000 0.00036 0.00036 -1.92737 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.712207D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,6) 2.5278 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,7) 2.3156 -DE/DX = 0.0 ! ! R10 R(3,8) 2.5278 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R12 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0883 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0773 -DE/DX = 0.0 ! ! R15 R(5,7) 1.3892 -DE/DX = 0.0 ! ! R16 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(6,10) 2.631 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R19 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R22 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R27 R(21,22) 1.098 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4549 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.2851 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,5) 98.9668 -DE/DX = 0.0 ! ! A5 A(1,2,6) 90.6187 -DE/DX = 0.0 ! ! A6 A(1,2,10) 119.2208 -DE/DX = 0.0 ! ! A7 A(1,2,14) 120.2538 -DE/DX = 0.0 ! ! A8 A(5,2,10) 99.6545 -DE/DX = 0.0 ! ! A9 A(5,2,14) 93.7188 -DE/DX = 0.0 ! ! A10 A(6,2,14) 118.1788 -DE/DX = 0.0 ! ! A11 A(10,2,14) 115.5333 -DE/DX = 0.0 ! ! A12 A(4,3,7) 98.9713 -DE/DX = 0.0 ! ! A13 A(4,3,8) 90.6242 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.2212 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.2498 -DE/DX = 0.0 ! ! A16 A(7,3,9) 99.6516 -DE/DX = 0.0 ! ! A17 A(7,3,11) 93.7255 -DE/DX = 0.0 ! ! A18 A(8,3,9) 83.1754 -DE/DX = 0.0 ! ! A19 A(8,3,11) 118.1858 -DE/DX = 0.0 ! ! A20 A(9,3,11) 115.5331 -DE/DX = 0.0 ! ! A21 A(1,4,3) 118.453 -DE/DX = 0.0 ! ! A22 A(1,4,17) 119.7791 -DE/DX = 0.0 ! ! A23 A(3,4,17) 120.2861 -DE/DX = 0.0 ! ! A24 A(2,5,7) 106.8186 -DE/DX = 0.0 ! ! A25 A(2,5,19) 106.884 -DE/DX = 0.0 ! ! A26 A(6,5,7) 127.1138 -DE/DX = 0.0 ! ! A27 A(6,5,19) 114.2774 -DE/DX = 0.0 ! ! A28 A(7,5,19) 108.9922 -DE/DX = 0.0 ! ! A29 A(5,6,10) 83.0248 -DE/DX = 0.0 ! ! A30 A(3,7,5) 106.8137 -DE/DX = 0.0 ! ! A31 A(3,7,20) 106.8874 -DE/DX = 0.0 ! ! A32 A(5,7,8) 127.1122 -DE/DX = 0.0 ! ! A33 A(5,7,20) 108.9934 -DE/DX = 0.0 ! ! A34 A(8,7,20) 114.2788 -DE/DX = 0.0 ! ! A35 A(3,11,12) 109.4929 -DE/DX = 0.0 ! ! A36 A(3,11,13) 107.6841 -DE/DX = 0.0 ! ! A37 A(3,11,14) 112.7306 -DE/DX = 0.0 ! ! A38 A(12,11,13) 105.6698 -DE/DX = 0.0 ! ! A39 A(12,11,14) 111.6643 -DE/DX = 0.0 ! ! A40 A(13,11,14) 109.2797 -DE/DX = 0.0 ! ! A41 A(2,14,11) 112.7301 -DE/DX = 0.0 ! ! A42 A(2,14,15) 109.4904 -DE/DX = 0.0 ! ! A43 A(2,14,16) 107.6872 -DE/DX = 0.0 ! ! A44 A(11,14,15) 111.6652 -DE/DX = 0.0 ! ! A45 A(11,14,16) 109.2799 -DE/DX = 0.0 ! ! A46 A(15,14,16) 105.6687 -DE/DX = 0.0 ! ! A47 A(5,19,21) 106.8842 -DE/DX = 0.0 ! ! A48 A(7,20,21) 106.8838 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.3916 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.7869 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.8853 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.7883 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.8874 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.0599 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.2495 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -89.1489 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -171.6769 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) 34.425 -DE/DX = 0.0 ! ! D5 D(18,1,2,5) 100.8405 -DE/DX = 0.0 ! ! D6 D(18,1,2,6) 76.941 -DE/DX = 0.0 ! ! D7 D(18,1,2,10) -5.5869 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -159.485 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,4,17) 166.1591 -DE/DX = 0.0 ! ! D11 D(18,1,4,3) -166.1615 -DE/DX = 0.0 ! ! D12 D(18,1,4,17) -0.0031 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 56.5265 -DE/DX = 0.0 ! ! D14 D(1,2,5,19) 173.0806 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.4077 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) -65.0383 -DE/DX = 0.0 ! ! D17 D(14,2,5,7) -64.8995 -DE/DX = 0.0 ! ! D18 D(14,2,5,19) 51.6546 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -32.6005 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -157.551 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 88.0195 -DE/DX = 0.0 ! ! D22 D(5,2,14,11) 70.034 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) -54.9166 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -169.3461 -DE/DX = 0.0 ! ! D25 D(6,2,14,11) 76.4652 -DE/DX = 0.0 ! ! D26 D(6,2,14,15) -48.4854 -DE/DX = 0.0 ! ! D27 D(6,2,14,16) -162.9149 -DE/DX = 0.0 ! ! D28 D(10,2,14,11) 172.5845 -DE/DX = 0.0 ! ! D29 D(10,2,14,15) 47.6339 -DE/DX = 0.0 ! ! D30 D(10,2,14,16) -66.7956 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 65.251 -DE/DX = 0.0 ! ! D32 D(7,3,4,17) -100.835 -DE/DX = 0.0 ! ! D33 D(8,3,4,1) 89.1515 -DE/DX = 0.0 ! ! D34 D(8,3,4,17) -76.9345 -DE/DX = 0.0 ! ! D35 D(9,3,4,1) 171.6778 -DE/DX = 0.0 ! ! D36 D(9,3,4,17) 5.5918 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -34.4332 -DE/DX = 0.0 ! ! D38 D(11,3,4,17) 159.4808 -DE/DX = 0.0 ! ! D39 D(4,3,7,5) -56.52 -DE/DX = 0.0 ! ! D40 D(4,3,7,20) -173.0747 -DE/DX = 0.0 ! ! D41 D(9,3,7,5) -178.4021 -DE/DX = 0.0 ! ! D42 D(9,3,7,20) 65.0432 -DE/DX = 0.0 ! ! D43 D(11,3,7,5) 64.9042 -DE/DX = 0.0 ! ! D44 D(11,3,7,20) -51.6505 -DE/DX = 0.0 ! ! D45 D(4,3,11,12) 157.5751 -DE/DX = 0.0 ! ! D46 D(4,3,11,13) -87.9946 -DE/DX = 0.0 ! ! D47 D(4,3,11,14) 32.6233 -DE/DX = 0.0 ! ! D48 D(7,3,11,12) 54.9321 -DE/DX = 0.0 ! ! D49 D(7,3,11,13) 169.3624 -DE/DX = 0.0 ! ! D50 D(7,3,11,14) -70.0197 -DE/DX = 0.0 ! ! D51 D(8,3,11,12) 48.4993 -DE/DX = 0.0 ! ! D52 D(8,3,11,13) 162.9297 -DE/DX = 0.0 ! ! D53 D(8,3,11,14) -76.4524 -DE/DX = 0.0 ! ! D54 D(9,3,11,12) -47.6184 -DE/DX = 0.0 ! ! D55 D(9,3,11,13) 66.8119 -DE/DX = 0.0 ! ! D56 D(9,3,11,14) -172.5701 -DE/DX = 0.0 ! ! D57 D(7,5,6,10) -128.379 -DE/DX = 0.0 ! ! D58 D(10,5,6,2) 18.331 -DE/DX = 0.0 ! ! D59 D(19,5,6,10) 89.5298 -DE/DX = 0.0 ! ! D60 D(2,5,7,3) -0.004 -DE/DX = 0.0 ! ! D61 D(2,5,7,8) -101.1758 -DE/DX = 0.0 ! ! D62 D(2,5,7,20) 115.1433 -DE/DX = 0.0 ! ! D63 D(6,5,7,3) 101.1723 -DE/DX = 0.0 ! ! D64 D(6,5,7,8) 0.0005 -DE/DX = 0.0 ! ! D65 D(6,5,7,20) -143.6804 -DE/DX = 0.0 ! ! D66 D(19,5,7,3) -115.1493 -DE/DX = 0.0 ! ! D67 D(19,5,7,8) 143.6789 -DE/DX = 0.0 ! ! D68 D(19,5,7,20) -0.002 -DE/DX = 0.0 ! ! D69 D(2,5,19,21) -109.4524 -DE/DX = 0.0 ! ! D70 D(6,5,19,21) 154.4418 -DE/DX = 0.0 ! ! D71 D(7,5,19,21) 5.6507 -DE/DX = 0.0 ! ! D72 D(3,7,20,21) 109.452 -DE/DX = 0.0 ! ! D73 D(5,7,20,21) -5.6477 -DE/DX = 0.0 ! ! D74 D(8,7,20,21) -154.4398 -DE/DX = 0.0 ! ! D75 D(3,11,14,2) -0.014 -DE/DX = 0.0 ! ! D76 D(3,11,14,15) 123.742 -DE/DX = 0.0 ! ! D77 D(3,11,14,16) -119.7178 -DE/DX = 0.0 ! ! D78 D(12,11,14,2) -123.773 -DE/DX = 0.0 ! ! D79 D(12,11,14,15) -0.017 -DE/DX = 0.0 ! ! D80 D(12,11,14,16) 116.5232 -DE/DX = 0.0 ! ! D81 D(13,11,14,2) 119.686 -DE/DX = 0.0 ! ! D82 D(13,11,14,15) -116.558 -DE/DX = 0.0 ! ! D83 D(13,11,14,16) -0.0177 -DE/DX = 0.0 ! ! D84 D(5,19,21,20) -9.0455 -DE/DX = 0.0 ! ! D85 D(5,19,21,22) -128.367 -DE/DX = 0.0 ! ! D86 D(5,19,21,23) 110.4505 -DE/DX = 0.0 ! ! D87 D(7,20,21,19) 9.0442 -DE/DX = 0.0 ! ! D88 D(7,20,21,22) 128.3648 -DE/DX = 0.0 ! ! D89 D(7,20,21,23) -110.4504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121088 -0.703204 -0.653023 2 6 0 -1.177212 -1.364353 0.118105 3 6 0 -1.176610 1.364694 0.119113 4 6 0 -2.120793 0.704543 -0.652506 5 6 0 0.736317 -0.694366 -1.000672 6 1 0 0.454408 -1.343981 -1.812480 7 6 0 0.736672 0.694859 -1.000096 8 1 0 0.455079 1.345272 -1.811385 9 1 0 -1.074338 2.444880 0.025235 10 1 0 -1.075414 -2.444506 0.023395 11 6 0 -0.727069 0.778664 1.442019 12 1 0 0.256480 1.182897 1.705557 13 1 0 -1.414780 1.141247 2.218641 14 6 0 -0.727227 -0.779513 1.441381 15 1 0 0.256312 -1.184178 1.704294 16 1 0 -1.414771 -1.142595 2.217918 17 1 0 -2.687910 1.245451 -1.407615 18 1 0 -2.688472 -1.243320 -1.408500 19 8 0 1.821201 -1.148253 -0.254244 20 8 0 1.821773 1.147608 -0.253246 21 6 0 2.431336 -0.000699 0.328797 22 1 0 3.507535 -0.000880 0.111063 23 1 0 2.266623 -0.001147 1.415044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386599 0.000000 3 C 2.400923 2.729047 0.000000 4 C 1.407746 2.400940 1.386606 0.000000 5 C 2.878489 2.315629 3.025382 3.200194 0.000000 6 H 2.896224 2.527797 3.705157 3.489076 1.077268 7 C 3.200285 3.025504 2.315590 2.878544 1.389225 8 H 3.489225 3.705317 2.527769 2.896317 2.212798 9 H 3.386170 3.811753 1.089070 2.140835 3.766407 10 H 2.140820 1.089065 3.811745 3.386173 2.719204 11 C 2.920347 2.558887 1.515123 2.516942 3.205941 12 H 3.843579 3.326252 2.145600 3.382411 3.328368 13 H 3.485301 3.278219 2.124775 2.988754 4.284935 14 C 2.516983 1.515119 2.558899 2.920413 2.848304 15 H 3.382353 2.145565 3.326080 3.843488 2.790548 16 H 2.989022 2.124812 3.278444 3.485644 3.897103 17 H 2.165168 3.379513 2.151545 1.088299 3.956492 18 H 1.088300 2.151529 3.379506 2.165169 3.492399 19 O 3.987321 3.029162 3.929525 4.373875 1.392889 20 O 4.373954 3.929600 3.029204 3.987422 2.264890 21 C 4.709782 3.863361 3.863358 4.709798 2.263128 22 H 5.723502 4.879135 4.879146 5.723524 3.065375 23 H 4.901203 3.924332 3.924387 4.901243 2.942460 6 7 8 9 10 6 H 0.000000 7 C 2.212806 0.000000 8 H 2.689253 1.077276 0.000000 9 H 4.479925 2.719123 2.630861 0.000000 10 H 2.630960 3.766537 4.480094 4.889386 0.000000 11 C 4.061192 2.848418 3.507586 2.214531 3.538738 12 H 4.335997 2.790935 3.526286 2.487400 4.214458 13 H 5.091184 3.897213 4.447371 2.574177 4.218044 14 C 3.507492 3.205867 4.061164 3.538738 2.214524 15 H 3.525972 3.327949 4.335623 4.214252 2.487437 16 H 4.447302 4.284922 5.091278 4.218261 2.574114 17 H 4.091850 3.492418 3.170391 2.468867 4.273607 18 H 3.170335 3.956632 4.092070 4.273622 2.468831 19 O 2.081954 2.264853 3.241704 4.623079 3.185550 20 O 3.241745 1.392914 2.081999 3.185580 4.623148 21 C 3.209006 2.263104 3.208989 4.285178 4.285178 22 H 3.850392 3.065356 3.850379 5.194484 5.194459 23 H 3.937543 2.942461 3.937561 4.367681 4.367597 11 12 13 14 15 11 C 0.000000 12 H 1.095547 0.000000 13 H 1.098887 1.748742 0.000000 14 C 1.558178 2.211000 2.183158 0.000000 15 H 2.211012 2.367075 2.909416 1.095548 0.000000 16 H 2.183161 2.909210 2.283842 1.098887 1.748730 17 H 3.490445 4.285462 3.844666 4.007685 4.924989 18 H 4.007616 4.925101 4.523782 3.490476 4.285410 19 O 3.617181 3.423950 4.672102 3.083115 2.507197 20 O 3.083284 2.507648 4.072535 3.617038 3.423427 21 C 3.438341 2.833084 4.434879 3.438156 2.832550 22 H 4.506773 3.809606 5.474990 4.506576 3.809071 23 H 3.093707 2.350964 3.937456 3.093491 2.350442 16 17 18 19 20 16 H 0.000000 17 H 4.524173 0.000000 18 H 3.844915 2.488772 0.000000 19 O 4.072239 5.233753 4.656016 0.000000 20 O 4.671927 4.656112 5.233875 2.295862 0.000000 21 C 4.434551 5.547494 5.547498 1.424459 1.424413 22 H 5.474618 6.499482 6.499479 2.072109 2.072086 23 H 3.937026 5.836849 5.836811 2.073832 2.073819 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098665 1.800064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109624 -0.703892 -0.726683 2 6 0 -1.194065 -1.364533 0.078278 3 6 0 -1.194047 1.364513 0.078209 4 6 0 -2.109630 0.703855 -0.726722 5 6 0 0.758466 -0.694577 -0.970970 6 1 0 0.506173 -1.344573 -1.792164 7 6 0 0.758520 0.694648 -0.970940 8 1 0 0.506265 1.344680 -1.792127 9 1 0 -1.088670 2.444684 -0.012351 10 1 0 -1.088698 -2.444701 -0.012261 11 6 0 -0.792432 0.779103 1.416715 12 1 0 0.180882 1.183651 1.715420 13 1 0 -1.507800 1.141845 2.167862 14 6 0 -0.792255 -0.779075 1.416699 15 1 0 0.181235 -1.183423 1.715104 16 1 0 -1.507307 -1.141997 2.168059 17 1 0 -2.649231 1.244343 -1.502027 18 1 0 -2.649261 -1.244428 -1.501930 19 8 0 1.815790 -1.147936 -0.185687 20 8 0 1.815866 1.147926 -0.185593 21 6 0 2.404253 -0.000021 0.418535 22 1 0 3.487610 -0.000057 0.239789 23 1 0 2.200439 -0.000075 1.498130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100738 1.0127348 0.9486722 ********************************************************************** 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 -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79878 0.81069 0.82848 Alpha virt. eigenvalues -- 0.84208 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91383 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02723 1.09208 1.09920 1.11416 1.14921 Alpha virt. eigenvalues -- 1.15184 1.18944 1.20405 1.25129 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43857 1.47574 1.49205 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63999 1.66107 1.72043 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86002 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14081 2.16025 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27985 2.29196 2.30958 2.31854 Alpha virt. eigenvalues -- 2.37120 2.40152 2.43438 2.44809 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80388 2.86685 2.87993 2.94457 Alpha virt. eigenvalues -- 3.10578 3.13120 4.00626 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00008 0.00008 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00089 -0.00076 0.00019 0.00041 -0.00110 7 3PX 0.00036 -0.00029 0.00024 -0.00002 -0.00054 8 3PY 0.00026 0.00004 0.00025 -0.00017 -0.00035 9 3PZ 0.00025 -0.00013 0.00019 -0.00007 -0.00057 10 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 -0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 -0.00022 17 2S 0.00010 -0.00011 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00089 0.00073 -0.00079 0.00147 0.00369 22 3PX -0.00005 -0.00012 -0.00019 0.00090 0.00076 23 3PY -0.00041 0.00026 -0.00067 0.00036 0.00137 24 3PZ -0.00008 -0.00022 -0.00037 0.00000 -0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 -0.00013 26 4YY 0.00001 -0.00001 0.00004 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170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00092 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42801 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42492 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08853 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03334 0.09739 0.00000 0.00387 187 2S -0.00112 0.01682 0.05687 0.00000 0.00315 188 23 H 1S -0.00189 0.03298 0.00486 0.00000 0.09574 189 2S -0.00105 0.01599 0.00407 0.00000 0.05687 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06206 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04872 0.00000 0.00027 0.00896 187 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00167 0.00000 0.04187 -0.00142 189 2S 0.03017 0.00183 0.00000 0.02578 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11455 0.16576 188 23 H 1S -0.00073 -0.01186 0.22401 189 2S -0.01284 -0.04733 0.12137 0.19874 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74796 5 2PZ 0.68316 6 3S 0.50001 7 3PX 0.32197 8 3PY 0.20203 9 3PZ 0.30109 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32767 23 3PY 0.24310 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61234 34 2PY 0.72535 35 2PZ 0.68245 36 3S 0.59620 37 3PX 0.32769 38 3PY 0.24311 39 3PZ 0.25794 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64894 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32198 53 3PY 0.20203 54 3PZ 0.30108 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00527 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 C 1S 1.99219 62 2S 0.70394 63 2PX 0.59318 64 2PY 0.75708 65 2PZ 0.65429 66 3S 0.49498 67 3PX 0.25387 68 3PY 0.17398 69 3PZ 0.26761 70 4XX -0.00743 71 4YY 0.00527 72 4ZZ -0.00003 73 4XY 0.01112 74 4XZ 0.01091 75 4YZ 0.01425 76 6 H 1S 0.52971 77 2S 0.30213 78 7 C 1S 1.99219 79 2S 0.70394 80 2PX 0.59317 81 2PY 0.75709 82 2PZ 0.65429 83 3S 0.49499 84 3PX 0.25388 85 3PY 0.17400 86 3PZ 0.26761 87 4XX -0.00743 88 4YY 0.00527 89 4ZZ -0.00003 90 4XY 0.01112 91 4XZ 0.01091 92 4YZ 0.01425 93 8 H 1S 0.52970 94 2S 0.30213 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53359 98 2S 0.34361 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58934 105 3PX 0.33283 106 3PY 0.27010 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00969 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32148 116 13 H 1S 0.52953 117 2S 0.32409 118 14 C 1S 1.99220 119 2S 0.68132 120 2PX 0.72499 121 2PY 0.68460 122 2PZ 0.69614 123 3S 0.58935 124 3PX 0.33284 125 3PY 0.27009 126 3PZ 0.28727 127 4XX 0.00505 128 4YY -0.00217 129 4ZZ -0.00062 130 4XY 0.00716 131 4XZ 0.00968 132 4YZ 0.00762 133 15 H 1S 0.53199 134 2S 0.32146 135 16 H 1S 0.52953 136 2S 0.32410 137 17 H 1S 0.53307 138 2S 0.35110 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93695 144 2PY 0.96356 145 2PZ 1.01238 146 3S 1.00626 147 3PX 0.52120 148 3PY 0.55961 149 3PZ 0.56881 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93696 159 2PY 0.96355 160 2PZ 1.01239 161 3S 1.00625 162 3PX 0.52121 163 3PY 0.55959 164 3PZ 0.56881 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72997 174 2PY 0.53059 175 2PZ 0.72497 176 3S 0.45533 177 3PX 0.24760 178 3PY 0.09849 179 3PZ 0.23705 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54013 187 2S 0.30935 188 23 H 1S 0.54161 189 2S 0.31783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906200 0.553434 -0.043945 0.509930 -0.016894 -0.004215 2 C 0.553434 4.999254 -0.022711 -0.043944 0.109654 -0.018628 3 C -0.043945 -0.022711 4.999282 0.553409 -0.006320 0.001041 4 C 0.509930 -0.043944 0.553409 4.906255 -0.022842 0.002107 5 C -0.016894 0.109654 -0.006320 -0.022842 4.923722 0.381028 6 H -0.004215 -0.018628 0.001041 0.002107 0.381028 0.540703 7 C -0.022831 -0.006327 0.109661 -0.016900 0.490225 -0.042178 8 H 0.002106 0.001041 -0.018629 -0.004213 -0.042179 -0.000191 9 H 0.007380 0.000137 0.361913 -0.042417 0.001100 -0.000034 10 H -0.042416 0.361913 0.000137 0.007379 -0.008901 -0.000380 11 C -0.031229 -0.033025 0.374475 -0.023518 -0.014422 0.000286 12 H 0.001073 0.001389 -0.033811 0.003493 0.000553 -0.000050 13 H 0.001689 0.002383 -0.039439 -0.005865 0.000341 0.000003 14 C -0.023518 0.374481 -0.033022 -0.031232 -0.004115 0.000461 15 H 0.003492 -0.033820 0.001387 0.001074 -0.010516 0.000523 16 H -0.005860 -0.039431 0.002385 0.001687 0.002064 -0.000059 17 H -0.051751 0.006077 -0.052128 0.367132 -0.000074 0.000020 18 H 0.367130 -0.052127 0.006077 -0.051753 0.000631 0.000298 19 O 0.000580 -0.010797 -0.000389 0.000474 0.230638 -0.036734 20 O 0.000474 -0.000388 -0.010796 0.000580 -0.039170 0.002500 21 C -0.000126 0.000261 0.000261 -0.000126 -0.058172 0.005649 22 H 0.000006 -0.000074 -0.000074 0.000006 0.003982 0.000082 23 H -0.000061 0.000714 0.000714 -0.000061 0.004888 -0.000394 7 8 9 10 11 12 1 C -0.022831 0.002106 0.007380 -0.042416 -0.031229 0.001073 2 C -0.006327 0.001041 0.000137 0.361913 -0.033025 0.001389 3 C 0.109661 -0.018629 0.361913 0.000137 0.374475 -0.033811 4 C -0.016900 -0.004213 -0.042417 0.007379 -0.023518 0.003493 5 C 0.490225 -0.042179 0.001100 -0.008901 -0.014422 0.000553 6 H -0.042178 -0.000191 -0.000034 -0.000380 0.000286 -0.000050 7 C 4.923725 0.381027 -0.008903 0.001099 -0.004123 -0.010503 8 H 0.381027 0.540704 -0.000380 -0.000034 0.000461 0.000522 9 H -0.008903 -0.000380 0.613636 -0.000004 -0.051199 -0.000667 10 H 0.001099 -0.000034 -0.000004 0.613634 0.005215 -0.000156 11 C -0.004123 0.000461 -0.051199 0.005215 5.060566 0.352753 12 H -0.010503 0.000522 -0.000667 -0.000156 0.352753 0.605929 13 H 0.002064 -0.000059 -0.000656 -0.000112 0.375821 -0.042567 14 C -0.014418 0.000286 0.005215 -0.051200 0.333678 -0.027673 15 H 0.000553 -0.000050 -0.000156 -0.000664 -0.027673 -0.012410 16 H 0.000341 0.000003 -0.000112 -0.000657 -0.034060 0.004404 17 H 0.000631 0.000298 -0.007995 -0.000145 0.005698 -0.000199 18 H -0.000074 0.000020 -0.000145 -0.007995 -0.000156 0.000017 19 O -0.039175 0.002500 -0.000011 0.000524 0.000321 0.000124 20 O 0.230643 -0.036732 0.000523 -0.000011 -0.004495 0.013075 21 C -0.058177 0.005649 -0.000038 -0.000038 -0.000446 -0.000291 22 H 0.003982 0.000082 0.000000 0.000000 0.000065 0.000259 23 H 0.004887 -0.000394 0.000009 0.000009 0.000522 -0.001802 13 14 15 16 17 18 1 C 0.001689 -0.023518 0.003492 -0.005860 -0.051751 0.367130 2 C 0.002383 0.374481 -0.033820 -0.039431 0.006077 -0.052127 3 C -0.039439 -0.033022 0.001387 0.002385 -0.052128 0.006077 4 C -0.005865 -0.031232 0.001074 0.001687 0.367132 -0.051753 5 C 0.000341 -0.004115 -0.010516 0.002064 -0.000074 0.000631 6 H 0.000003 0.000461 0.000523 -0.000059 0.000020 0.000298 7 C 0.002064 -0.014418 0.000553 0.000341 0.000631 -0.000074 8 H -0.000059 0.000286 -0.000050 0.000003 0.000298 0.000020 9 H -0.000656 0.005215 -0.000156 -0.000112 -0.007995 -0.000145 10 H -0.000112 -0.051200 -0.000664 -0.000657 -0.000145 -0.007995 11 C 0.375821 0.333678 -0.027673 -0.034060 0.005698 -0.000156 12 H -0.042567 -0.027673 -0.012410 0.004404 -0.000199 0.000017 13 H 0.602094 -0.034060 0.004405 -0.012447 -0.000050 -0.000001 14 C -0.034060 5.060590 0.352741 0.375819 -0.000156 0.005698 15 H 0.004405 0.352741 0.605944 -0.042570 0.000017 -0.000199 16 H -0.012447 0.375819 -0.042570 0.602095 -0.000001 -0.000050 17 H -0.000050 -0.000156 0.000017 -0.000001 0.624222 -0.007408 18 H -0.000001 0.005698 -0.000199 -0.000050 -0.007408 0.624223 19 O -0.000028 -0.004505 0.013089 0.000029 0.000001 -0.000014 20 O 0.000029 0.000320 0.000124 -0.000028 -0.000014 0.000001 21 C -0.000014 -0.000447 -0.000292 -0.000014 0.000000 0.000000 22 H -0.000002 0.000065 0.000259 -0.000002 0.000000 0.000000 23 H 0.000088 0.000524 -0.001805 0.000088 0.000000 0.000000 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 2 C -0.010797 -0.000388 0.000261 -0.000074 0.000714 3 C -0.000389 -0.010796 0.000261 -0.000074 0.000714 4 C 0.000474 0.000580 -0.000126 0.000006 -0.000061 5 C 0.230638 -0.039170 -0.058172 0.003982 0.004888 6 H -0.036734 0.002500 0.005649 0.000082 -0.000394 7 C -0.039175 0.230643 -0.058177 0.003982 0.004887 8 H 0.002500 -0.036732 0.005649 0.000082 -0.000394 9 H -0.000011 0.000523 -0.000038 0.000000 0.000009 10 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 11 C 0.000321 -0.004495 -0.000446 0.000065 0.000522 12 H 0.000124 0.013075 -0.000291 0.000259 -0.001802 13 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 14 C -0.004505 0.000320 -0.000447 0.000065 0.000524 15 H 0.013089 0.000124 -0.000292 0.000259 -0.001805 16 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 17 H 0.000001 -0.000014 0.000000 0.000000 0.000000 18 H -0.000014 0.000001 0.000000 0.000000 0.000000 19 O 8.190584 -0.042482 0.255647 -0.035479 -0.050930 20 O -0.042482 8.190561 0.255659 -0.035482 -0.050929 21 C 0.255647 0.255659 4.669045 0.366213 0.360633 22 H -0.035479 -0.035482 0.366213 0.618348 -0.072756 23 H -0.050930 -0.050929 0.360633 -0.072756 0.665489 Mulliken charges: 1 1 C -0.110646 2 C -0.149465 3 C -0.149478 4 C -0.110657 5 C 0.074779 6 H 0.168163 7 C 0.074770 8 H 0.168163 9 H 0.122804 10 H 0.122803 11 C -0.285515 12 H 0.146537 13 H 0.146380 14 C -0.285533 15 H 0.146547 16 H 0.146374 17 H 0.115824 18 H 0.115825 19 O -0.473968 20 O -0.473962 21 C 0.199164 22 H 0.150520 23 H 0.140568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005180 2 C -0.026661 3 C -0.026674 4 C 0.005167 5 C 0.242942 7 C 0.242934 11 C 0.007402 14 C 0.007388 19 O -0.473968 20 O -0.473962 21 C 0.490253 Electronic spatial extent (au): = 1462.8868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= 0.0000 Z= -0.2507 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0609 YY= -66.2575 ZZ= -61.0979 XY= 0.0001 XZ= 2.5915 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5888 YY= -1.7854 ZZ= 3.3742 XY= 0.0001 XZ= 2.5915 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3367 YYY= 0.0000 ZZZ= -4.5883 XYY= -4.5859 XXY= -0.0010 XXZ= 2.3221 XZZ= 4.2927 YZZ= 0.0000 YYZ= -4.6297 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3688 YYYY= -454.0218 ZZZZ= -400.8052 XXXY= -0.0009 XXXZ= 25.2373 YYYX= 0.0021 YYYZ= -0.0006 ZZZX= -1.4183 ZZZY= -0.0003 XXYY= -270.3098 XXZZ= -230.4608 YYZZ= -137.0165 XXYZ= 0.0004 YYXZ= 2.4749 ZZXY= 0.0009 N-N= 6.505322936170D+02 E-N=-2.466033190084D+03 KE= 4.958567039154D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176834 29.026214 2 O -19.176830 29.026289 3 O -10.292298 15.888379 4 O -10.238599 15.880970 5 O -10.238017 15.892085 6 O -10.186434 15.890003 7 O -10.186412 15.884511 8 O -10.180367 15.882764 9 O -10.180191 15.889178 10 O -10.169361 15.876087 11 O -10.168859 15.885789 12 O -1.107166 2.296513 13 O -1.013193 2.785725 14 O -0.829083 1.400531 15 O -0.765908 1.721689 16 O -0.733695 1.473749 17 O -0.728676 1.513929 18 O -0.643756 1.895227 19 O -0.614530 1.756565 20 O -0.603987 1.457177 21 O -0.584675 1.408525 22 O -0.532371 1.336100 23 O -0.511532 1.178827 24 O -0.494177 0.996015 25 O -0.470193 1.352501 26 O -0.446716 1.573904 27 O -0.443551 1.142327 28 O -0.441056 1.574410 29 O -0.405579 1.357442 30 O -0.397900 1.212985 31 O -0.389632 1.719249 32 O -0.384146 1.292250 33 O -0.373282 1.574638 34 O -0.355256 2.367276 35 O -0.348812 1.413598 36 O -0.328581 1.796758 37 O -0.319422 1.470101 38 O -0.317077 1.391303 39 O -0.286259 1.368496 40 O -0.198004 1.279526 41 O -0.185595 1.798746 42 V -0.006985 1.479530 43 V 0.010187 1.673705 44 V 0.083782 0.939991 45 V 0.112321 0.984402 46 V 0.119131 1.770429 47 V 0.122479 1.842682 48 V 0.123164 1.000063 49 V 0.135171 1.073484 50 V 0.144246 1.535441 51 V 0.145257 1.041209 52 V 0.163939 1.653279 53 V 0.171444 1.388457 54 V 0.177647 1.367724 55 V 0.192698 1.271006 56 V 0.197765 2.353202 57 V 0.203004 1.219663 58 V 0.228855 1.314776 59 V 0.236121 1.143539 60 V 0.242714 1.412375 61 V 0.249119 1.439801 62 V 0.304390 1.683473 63 V 0.313629 1.479599 64 V 0.326617 1.752174 65 V 0.370133 2.525797 66 V 0.432163 1.929581 67 V 0.473980 1.814294 68 V 0.477978 1.842634 69 V 0.491396 1.615945 70 V 0.508298 2.036308 71 V 0.523168 2.095554 72 V 0.546528 2.522742 73 V 0.547874 1.755789 74 V 0.548668 2.108245 75 V 0.568902 2.371422 76 V 0.579349 2.171834 77 V 0.607434 2.323849 78 V 0.613355 1.950968 79 V 0.618233 1.942471 80 V 0.636308 2.358887 81 V 0.663093 2.521682 82 V 0.678634 2.532011 83 V 0.712832 2.399503 84 V 0.722925 2.418520 85 V 0.740944 2.512543 86 V 0.751905 2.579619 87 V 0.775357 2.174225 88 V 0.795757 2.393735 89 V 0.798777 2.614841 90 V 0.810687 2.533327 91 V 0.828478 2.500787 92 V 0.842076 2.285645 93 V 0.854432 2.766041 94 V 0.864506 2.706437 95 V 0.880607 2.597172 96 V 0.884457 2.489013 97 V 0.885200 2.710927 98 V 0.887091 2.868376 99 V 0.898056 2.577261 100 V 0.913827 2.700624 101 V 0.937169 2.655984 102 V 0.940297 2.589372 103 V 0.951227 2.714967 104 V 1.007936 2.256275 105 V 1.014400 2.335938 106 V 1.022971 2.836248 107 V 1.027229 2.465307 108 V 1.092081 3.076119 109 V 1.099197 2.654377 110 V 1.114158 2.823246 111 V 1.149213 2.616000 112 V 1.151842 3.000027 113 V 1.189439 2.470867 114 V 1.204050 2.548103 115 V 1.251294 2.394774 116 V 1.264403 2.522625 117 V 1.367274 2.620197 118 V 1.370426 2.851691 119 V 1.398330 2.557573 120 V 1.427110 2.655590 121 V 1.432155 2.569721 122 V 1.438575 2.643554 123 V 1.475742 2.604531 124 V 1.492050 2.727399 125 V 1.526433 2.731812 126 V 1.585281 2.729122 127 V 1.639988 2.848183 128 V 1.661071 2.867770 129 V 1.720434 2.847722 130 V 1.723418 2.956034 131 V 1.758456 2.890058 132 V 1.770894 3.084043 133 V 1.794194 3.089681 134 V 1.860018 3.080361 135 V 1.877767 3.223090 136 V 1.885336 3.369060 137 V 1.908416 3.243849 138 V 1.935609 3.247694 139 V 1.958246 3.419615 140 V 1.976510 3.549597 141 V 1.978370 3.699486 142 V 1.981028 3.551408 143 V 2.000546 3.502583 144 V 2.019373 3.666224 145 V 2.041561 3.521379 146 V 2.088896 3.490917 147 V 2.120236 3.689725 148 V 2.140813 3.517760 149 V 2.160255 3.640845 150 V 2.230089 3.505905 151 V 2.254872 3.549593 152 V 2.262023 3.557640 153 V 2.279848 3.600147 154 V 2.291958 3.680003 155 V 2.309583 3.817686 156 V 2.318539 3.601865 157 V 2.371196 3.779161 158 V 2.401517 3.844993 159 V 2.434378 3.875176 160 V 2.448092 3.771402 161 V 2.451434 3.854148 162 V 2.484067 3.927498 163 V 2.522289 3.909368 164 V 2.545385 4.007222 165 V 2.598904 4.362558 166 V 2.627411 4.427893 167 V 2.645180 4.262191 168 V 2.675689 4.223192 169 V 2.692962 4.304470 170 V 2.694414 4.369064 171 V 2.736157 4.291624 172 V 2.765949 4.303102 173 V 2.803882 4.577580 174 V 2.866850 4.485876 175 V 2.879927 4.651875 176 V 2.944571 4.768128 177 V 3.105781 4.916599 178 V 3.131203 4.838755 179 V 4.006256 10.862573 180 V 4.105762 10.794562 181 V 4.127668 10.147701 182 V 4.252015 10.394751 183 V 4.268093 10.250065 184 V 4.362058 10.479342 185 V 4.370181 10.258843 186 V 4.448566 10.340507 187 V 4.489348 10.367756 188 V 4.649658 10.705357 189 V 4.874519 11.552579 Total kinetic energy from orbitals= 4.958567039154D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|LEM215|24-J an-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.1 210876429,-0.7032035058,-0.653023343|C,-1.177211889,-1.3643526256,0.11 81047013|C,-1.1766102188,1.3646936322,0.1191133561|C,-2.1207929101,0.7 045428423,-0.6525057261|C,0.7363172793,-0.6943656766,-1.0006717586|H,0 .4544077956,-1.3439806125,-1.8124803975|C,0.73667189,0.6948588591,-1.0 000955464|H,0.4550794608,1.3452722176,-1.8113854651|H,-1.0743380396,2. 4448795501,0.0252352063|H,-1.075413825,-2.4445055681,0.0233953767|C,-0 .7270688279,0.7786644869,1.4420193171|H,0.2564795338,1.1828967564,1.70 55567124|H,-1.4147795619,1.1412468322,2.2186409661|C,-0.7272274382,-0. 7795134721,1.4413814663|H,0.2563122488,-1.1841775906,1.7042939263|H,-1 .4147709084,-1.1425948497,2.2179179817|H,-2.6879100187,1.2454513249,-1 .4076151949|H,-2.6884716295,-1.2433201241,-1.4085002935|O,1.8212006139 ,-1.1482534904,-0.2542437466|O,1.8217726032,1.1476081771,-0.2532464984 |C,2.431335721,-0.0006991541,0.3287969735|H,3.5075346583,-0.0008803616 ,0.1110626557|H,2.2666231054,-0.0011466475,1.415044331||Version=EM64W- G09RevD.01|State=1-A|HF=-500.488669|RMSD=5.504e-009|RMSF=3.899e-006|Di pole=0.1110385,0.0000088,-0.1026934|Quadrupole=-1.0374243,-1.3273918,2 .364816,-0.0007935,2.0547694,-0.0020565|PG=C01 [X(C9H12O2)]||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 1 hours 23 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:53:27 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1210876429,-0.7032035058,-0.653023343 C,0,-1.177211889,-1.3643526256,0.1181047013 C,0,-1.1766102188,1.3646936322,0.1191133561 C,0,-2.1207929101,0.7045428423,-0.6525057261 C,0,0.7363172793,-0.6943656766,-1.0006717586 H,0,0.4544077956,-1.3439806125,-1.8124803975 C,0,0.73667189,0.6948588591,-1.0000955464 H,0,0.4550794608,1.3452722176,-1.8113854651 H,0,-1.0743380396,2.4448795501,0.0252352063 H,0,-1.075413825,-2.4445055681,0.0233953767 C,0,-0.7270688279,0.7786644869,1.4420193171 H,0,0.2564795338,1.1828967564,1.7055567124 H,0,-1.4147795619,1.1412468322,2.2186409661 C,0,-0.7272274382,-0.7795134721,1.4413814663 H,0,0.2563122488,-1.1841775906,1.7042939263 H,0,-1.4147709084,-1.1425948497,2.2179179817 H,0,-2.6879100187,1.2454513249,-1.4076151949 H,0,-2.6884716295,-1.2433201241,-1.4085002935 O,0,1.8212006139,-1.1482534904,-0.2542437466 O,0,1.8217726032,1.1476081771,-0.2532464984 C,0,2.431335721,-0.0006991541,0.3287969735 H,0,3.5075346583,-0.0008803616,0.1110626557 H,0,2.2666231054,-0.0011466475,1.415044331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4077 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,6) 2.5278 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.3156 calculate D2E/DX2 analytically ! ! R10 R(3,8) 2.5278 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0883 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0773 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(5,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(6,10) 2.631 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.5582 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4549 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.2851 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 119.7792 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 98.9668 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 90.6187 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 119.2208 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 120.2538 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 99.6545 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 93.7188 calculate D2E/DX2 analytically ! ! A10 A(6,2,14) 118.1788 calculate D2E/DX2 analytically ! ! A11 A(10,2,14) 115.5333 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 98.9713 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 90.6242 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 119.2212 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.2498 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 99.6516 calculate D2E/DX2 analytically ! ! A17 A(7,3,11) 93.7255 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 83.1754 calculate D2E/DX2 analytically ! ! A19 A(8,3,11) 118.1858 calculate D2E/DX2 analytically ! ! A20 A(9,3,11) 115.5331 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.453 calculate D2E/DX2 analytically ! ! A22 A(1,4,17) 119.7791 calculate D2E/DX2 analytically ! ! A23 A(3,4,17) 120.2861 calculate D2E/DX2 analytically ! ! A24 A(2,5,7) 106.8186 calculate D2E/DX2 analytically ! ! A25 A(2,5,19) 106.884 calculate D2E/DX2 analytically ! ! A26 A(6,5,7) 127.1138 calculate D2E/DX2 analytically ! ! A27 A(6,5,19) 114.2774 calculate D2E/DX2 analytically ! ! A28 A(7,5,19) 108.9922 calculate D2E/DX2 analytically ! ! A29 A(5,6,10) 83.0248 calculate D2E/DX2 analytically ! ! A30 A(3,7,5) 106.8137 calculate D2E/DX2 analytically ! ! A31 A(3,7,20) 106.8874 calculate D2E/DX2 analytically ! ! A32 A(5,7,8) 127.1122 calculate D2E/DX2 analytically ! ! A33 A(5,7,20) 108.9934 calculate D2E/DX2 analytically ! ! A34 A(8,7,20) 114.2788 calculate D2E/DX2 analytically ! ! A35 A(3,11,12) 109.4929 calculate D2E/DX2 analytically ! ! A36 A(3,11,13) 107.6841 calculate D2E/DX2 analytically ! ! A37 A(3,11,14) 112.7306 calculate D2E/DX2 analytically ! ! A38 A(12,11,13) 105.6698 calculate D2E/DX2 analytically ! ! A39 A(12,11,14) 111.6643 calculate D2E/DX2 analytically ! ! A40 A(13,11,14) 109.2797 calculate D2E/DX2 analytically ! ! A41 A(2,14,11) 112.7301 calculate D2E/DX2 analytically ! ! A42 A(2,14,15) 109.4904 calculate D2E/DX2 analytically ! ! A43 A(2,14,16) 107.6872 calculate D2E/DX2 analytically ! ! A44 A(11,14,15) 111.6652 calculate D2E/DX2 analytically ! ! A45 A(11,14,16) 109.2799 calculate D2E/DX2 analytically ! ! A46 A(15,14,16) 105.6687 calculate D2E/DX2 analytically ! ! A47 A(5,19,21) 106.8842 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 106.8838 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.3916 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.7869 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.8853 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.7883 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.8874 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.0599 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -65.2495 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -89.1489 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -171.6769 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) 34.425 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,5) 100.8405 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,6) 76.941 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,10) -5.5869 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -159.485 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0007 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,17) 166.1591 calculate D2E/DX2 analytically ! ! D11 D(18,1,4,3) -166.1615 calculate D2E/DX2 analytically ! ! D12 D(18,1,4,17) -0.0031 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,7) 56.5265 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,19) 173.0806 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.4077 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) -65.0383 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,7) -64.8995 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,19) 51.6546 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -32.6005 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -157.551 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 88.0195 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,11) 70.034 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) -54.9166 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -169.3461 calculate D2E/DX2 analytically ! ! D25 D(6,2,14,11) 76.4652 calculate D2E/DX2 analytically ! ! D26 D(6,2,14,15) -48.4854 calculate D2E/DX2 analytically ! ! D27 D(6,2,14,16) -162.9149 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,11) 172.5845 calculate D2E/DX2 analytically ! ! D29 D(10,2,14,15) 47.6339 calculate D2E/DX2 analytically ! ! D30 D(10,2,14,16) -66.7956 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 65.251 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,17) -100.835 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,1) 89.1515 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,17) -76.9345 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,1) 171.6778 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,17) 5.5918 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -34.4332 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,17) 159.4808 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,5) -56.52 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,20) -173.0747 calculate D2E/DX2 analytically ! ! D41 D(9,3,7,5) -178.4021 calculate D2E/DX2 analytically ! ! D42 D(9,3,7,20) 65.0432 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,5) 64.9042 calculate D2E/DX2 analytically ! ! D44 D(11,3,7,20) -51.6505 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,12) 157.5751 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,13) -87.9946 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,14) 32.6233 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,12) 54.9321 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,13) 169.3624 calculate D2E/DX2 analytically ! ! D50 D(7,3,11,14) -70.0197 calculate D2E/DX2 analytically ! ! D51 D(8,3,11,12) 48.4993 calculate D2E/DX2 analytically ! ! D52 D(8,3,11,13) 162.9297 calculate D2E/DX2 analytically ! ! D53 D(8,3,11,14) -76.4524 calculate D2E/DX2 analytically ! ! D54 D(9,3,11,12) -47.6184 calculate D2E/DX2 analytically ! ! D55 D(9,3,11,13) 66.8119 calculate D2E/DX2 analytically ! ! D56 D(9,3,11,14) -172.5701 calculate D2E/DX2 analytically ! ! D57 D(7,5,6,10) -128.379 calculate D2E/DX2 analytically ! ! D58 D(10,5,6,2) 18.331 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,10) 89.5298 calculate D2E/DX2 analytically ! ! D60 D(2,5,7,3) -0.004 calculate D2E/DX2 analytically ! ! D61 D(2,5,7,8) -101.1758 calculate D2E/DX2 analytically ! ! D62 D(2,5,7,20) 115.1433 calculate D2E/DX2 analytically ! ! D63 D(6,5,7,3) 101.1723 calculate D2E/DX2 analytically ! ! D64 D(6,5,7,8) 0.0005 calculate D2E/DX2 analytically ! ! D65 D(6,5,7,20) -143.6804 calculate D2E/DX2 analytically ! ! D66 D(19,5,7,3) -115.1493 calculate D2E/DX2 analytically ! ! D67 D(19,5,7,8) 143.6789 calculate D2E/DX2 analytically ! ! D68 D(19,5,7,20) -0.002 calculate D2E/DX2 analytically ! ! D69 D(2,5,19,21) -109.4524 calculate D2E/DX2 analytically ! ! D70 D(6,5,19,21) 154.4418 calculate D2E/DX2 analytically ! ! D71 D(7,5,19,21) 5.6507 calculate D2E/DX2 analytically ! ! D72 D(3,7,20,21) 109.452 calculate D2E/DX2 analytically ! ! D73 D(5,7,20,21) -5.6477 calculate D2E/DX2 analytically ! ! D74 D(8,7,20,21) -154.4398 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,2) -0.014 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,15) 123.742 calculate D2E/DX2 analytically ! ! D77 D(3,11,14,16) -119.7178 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,2) -123.773 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,15) -0.017 calculate D2E/DX2 analytically ! ! D80 D(12,11,14,16) 116.5232 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,2) 119.686 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,15) -116.558 calculate D2E/DX2 analytically ! ! D83 D(13,11,14,16) -0.0177 calculate D2E/DX2 analytically ! ! D84 D(5,19,21,20) -9.0455 calculate D2E/DX2 analytically ! ! D85 D(5,19,21,22) -128.367 calculate D2E/DX2 analytically ! ! D86 D(5,19,21,23) 110.4505 calculate D2E/DX2 analytically ! ! D87 D(7,20,21,19) 9.0442 calculate D2E/DX2 analytically ! ! D88 D(7,20,21,22) 128.3648 calculate D2E/DX2 analytically ! ! D89 D(7,20,21,23) -110.4504 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121088 -0.703204 -0.653023 2 6 0 -1.177212 -1.364353 0.118105 3 6 0 -1.176610 1.364694 0.119113 4 6 0 -2.120793 0.704543 -0.652506 5 6 0 0.736317 -0.694366 -1.000672 6 1 0 0.454408 -1.343981 -1.812480 7 6 0 0.736672 0.694859 -1.000096 8 1 0 0.455079 1.345272 -1.811385 9 1 0 -1.074338 2.444880 0.025235 10 1 0 -1.075414 -2.444506 0.023395 11 6 0 -0.727069 0.778664 1.442019 12 1 0 0.256480 1.182897 1.705557 13 1 0 -1.414780 1.141247 2.218641 14 6 0 -0.727227 -0.779513 1.441381 15 1 0 0.256312 -1.184178 1.704294 16 1 0 -1.414771 -1.142595 2.217918 17 1 0 -2.687910 1.245451 -1.407615 18 1 0 -2.688472 -1.243320 -1.408500 19 8 0 1.821201 -1.148253 -0.254244 20 8 0 1.821773 1.147608 -0.253246 21 6 0 2.431336 -0.000699 0.328797 22 1 0 3.507535 -0.000880 0.111063 23 1 0 2.266623 -0.001147 1.415044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386599 0.000000 3 C 2.400923 2.729047 0.000000 4 C 1.407746 2.400940 1.386606 0.000000 5 C 2.878489 2.315629 3.025382 3.200194 0.000000 6 H 2.896224 2.527797 3.705157 3.489076 1.077268 7 C 3.200285 3.025504 2.315590 2.878544 1.389225 8 H 3.489225 3.705317 2.527769 2.896317 2.212798 9 H 3.386170 3.811753 1.089070 2.140835 3.766407 10 H 2.140820 1.089065 3.811745 3.386173 2.719204 11 C 2.920347 2.558887 1.515123 2.516942 3.205941 12 H 3.843579 3.326252 2.145600 3.382411 3.328368 13 H 3.485301 3.278219 2.124775 2.988754 4.284935 14 C 2.516983 1.515119 2.558899 2.920413 2.848304 15 H 3.382353 2.145565 3.326080 3.843488 2.790548 16 H 2.989022 2.124812 3.278444 3.485644 3.897103 17 H 2.165168 3.379513 2.151545 1.088299 3.956492 18 H 1.088300 2.151529 3.379506 2.165169 3.492399 19 O 3.987321 3.029162 3.929525 4.373875 1.392889 20 O 4.373954 3.929600 3.029204 3.987422 2.264890 21 C 4.709782 3.863361 3.863358 4.709798 2.263128 22 H 5.723502 4.879135 4.879146 5.723524 3.065375 23 H 4.901203 3.924332 3.924387 4.901243 2.942460 6 7 8 9 10 6 H 0.000000 7 C 2.212806 0.000000 8 H 2.689253 1.077276 0.000000 9 H 4.479925 2.719123 2.630861 0.000000 10 H 2.630960 3.766537 4.480094 4.889386 0.000000 11 C 4.061192 2.848418 3.507586 2.214531 3.538738 12 H 4.335997 2.790935 3.526286 2.487400 4.214458 13 H 5.091184 3.897213 4.447371 2.574177 4.218044 14 C 3.507492 3.205867 4.061164 3.538738 2.214524 15 H 3.525972 3.327949 4.335623 4.214252 2.487437 16 H 4.447302 4.284922 5.091278 4.218261 2.574114 17 H 4.091850 3.492418 3.170391 2.468867 4.273607 18 H 3.170335 3.956632 4.092070 4.273622 2.468831 19 O 2.081954 2.264853 3.241704 4.623079 3.185550 20 O 3.241745 1.392914 2.081999 3.185580 4.623148 21 C 3.209006 2.263104 3.208989 4.285178 4.285178 22 H 3.850392 3.065356 3.850379 5.194484 5.194459 23 H 3.937543 2.942461 3.937561 4.367681 4.367597 11 12 13 14 15 11 C 0.000000 12 H 1.095547 0.000000 13 H 1.098887 1.748742 0.000000 14 C 1.558178 2.211000 2.183158 0.000000 15 H 2.211012 2.367075 2.909416 1.095548 0.000000 16 H 2.183161 2.909210 2.283842 1.098887 1.748730 17 H 3.490445 4.285462 3.844666 4.007685 4.924989 18 H 4.007616 4.925101 4.523782 3.490476 4.285410 19 O 3.617181 3.423950 4.672102 3.083115 2.507197 20 O 3.083284 2.507648 4.072535 3.617038 3.423427 21 C 3.438341 2.833084 4.434879 3.438156 2.832550 22 H 4.506773 3.809606 5.474990 4.506576 3.809071 23 H 3.093707 2.350964 3.937456 3.093491 2.350442 16 17 18 19 20 16 H 0.000000 17 H 4.524173 0.000000 18 H 3.844915 2.488772 0.000000 19 O 4.072239 5.233753 4.656016 0.000000 20 O 4.671927 4.656112 5.233875 2.295862 0.000000 21 C 4.434551 5.547494 5.547498 1.424459 1.424413 22 H 5.474618 6.499482 6.499479 2.072109 2.072086 23 H 3.937026 5.836849 5.836811 2.073832 2.073819 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098665 1.800064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109624 -0.703892 -0.726683 2 6 0 -1.194065 -1.364533 0.078278 3 6 0 -1.194047 1.364513 0.078209 4 6 0 -2.109630 0.703855 -0.726722 5 6 0 0.758466 -0.694577 -0.970970 6 1 0 0.506173 -1.344573 -1.792164 7 6 0 0.758520 0.694648 -0.970940 8 1 0 0.506265 1.344680 -1.792127 9 1 0 -1.088670 2.444684 -0.012351 10 1 0 -1.088698 -2.444701 -0.012261 11 6 0 -0.792432 0.779103 1.416715 12 1 0 0.180882 1.183651 1.715420 13 1 0 -1.507800 1.141845 2.167862 14 6 0 -0.792255 -0.779075 1.416699 15 1 0 0.181235 -1.183423 1.715104 16 1 0 -1.507307 -1.141997 2.168059 17 1 0 -2.649231 1.244343 -1.502027 18 1 0 -2.649261 -1.244428 -1.501930 19 8 0 1.815790 -1.147936 -0.185687 20 8 0 1.815866 1.147926 -0.185593 21 6 0 2.404253 -0.000021 0.418535 22 1 0 3.487610 -0.000057 0.239789 23 1 0 2.200439 -0.000075 1.498130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100738 1.0127348 0.9486722 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986611456620 -1.330162294291 -1.373231849518 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986611456620 -1.330162294291 -1.373231849518 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986611456620 -1.330162294291 -1.373231849518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986611456620 -1.330162294291 -1.373231849518 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256455276676 -2.578593922380 0.147923858325 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 -2.256455276676 -2.578593922380 0.147923858325 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 -2.256455276676 -2.578593922380 0.147923858325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256455276676 -2.578593922380 0.147923858325 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256422424187 2.578556584834 0.147794294619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256422424187 2.578556584834 0.147794294619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256422424187 2.578556584834 0.147794294619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256422424187 2.578556584834 0.147794294619 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986623847092 1.330093005259 -1.373304821761 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986623847092 1.330093005259 -1.373304821761 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986623847092 1.330093005259 -1.373304821761 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986623847092 1.330093005259 -1.373304821761 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.433292295508 -1.312559686133 -1.834867035070 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 18 SP 3 bf 62 - 65 1.433292295508 -1.312559686133 -1.834867035070 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 19 SP 1 bf 66 - 69 1.433292295508 -1.312559686133 -1.834867035070 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.433292295508 -1.312559686133 -1.834867035070 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.956527632231 -2.540874295601 -3.386698247623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.956527632231 -2.540874295601 -3.386698247623 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.433396009108 1.312694532060 -1.834811180206 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 24 SP 3 bf 79 - 82 1.433396009108 1.312694532060 -1.834811180206 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 25 SP 1 bf 83 - 86 1.433396009108 1.312694532060 -1.834811180206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.433396009108 1.312694532060 -1.834811180206 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.956701870730 2.541077631756 -3.386629839360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.956701870730 2.541077631756 -3.386629839360 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.057288018671 4.619783426627 -0.023339573929 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.057288018671 4.619783426627 -0.023339573929 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.057340543301 -4.619816280989 -0.023169078572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.057340543301 -4.619816280989 -0.023169078572 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.497479402396 1.472292072427 2.677203901495 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.497479402396 1.472292072427 2.677203901495 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.497479402396 1.472292072427 2.677203901495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.497479402396 1.472292072427 2.677203901495 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.341817245575 2.236776587290 3.241673280384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.341817245575 2.236776587290 3.241673280384 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.849328416323 2.157773522600 4.096665140375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.849328416323 2.157773522600 4.096665140375 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.497144714544 -1.472237779169 2.677173501057 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.497144714544 -1.472237779169 2.677173501057 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.497144714544 -1.472237779169 2.677173501057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.497144714544 -1.472237779169 2.677173501057 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.342484835779 -2.236346222900 3.241077267842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.342484835779 -2.236346222900 3.241077267842 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.848396941139 -2.158061886874 4.097037242674 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 -2.848396941139 -2.158061886874 4.097037242674 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -5.006320382928 2.351467817380 -2.838419375602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -5.006320382928 2.351467817380 -2.838419375602 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.006377101048 -2.351629041875 -2.838236473574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.006377101048 -2.351629041875 -2.838236473574 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431346758555 -2.169285388846 -0.350896694776 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431346758555 -2.169285388846 -0.350896694776 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431346758555 -2.169285388846 -0.350896694776 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431346758555 -2.169285388846 -0.350896694776 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431488559875 2.169264939684 -0.350720386907 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 O20 Shell 58 SP 3 bf 157 - 160 3.431488559875 2.169264939684 -0.350720386907 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 O20 Shell 59 SP 1 bf 161 - 164 3.431488559875 2.169264939684 -0.350720386907 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431488559875 2.169264939684 -0.350720386907 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543379289859 -0.000039150379 0.790917145868 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 C21 Shell 62 SP 3 bf 172 - 175 4.543379289859 -0.000039150379 0.790917145868 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 C21 Shell 63 SP 1 bf 176 - 179 4.543379289859 -0.000039150379 0.790917145868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543379289859 -0.000039150379 0.790917145868 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590627004102 -0.000106812918 0.453134772144 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 6.590627004102 -0.000106812918 0.453134772144 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.158227429791 -0.000141024568 2.831054649848 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 4.158227429791 -0.000141024568 2.831054649848 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 650.5322936170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Exo\exo_TS3.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=164757679. 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) = -500.488668992 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.97D-13 9.89D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.70D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79878 0.81069 0.82848 Alpha virt. eigenvalues -- 0.84208 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91383 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02723 1.09208 1.09920 1.11416 1.14921 Alpha virt. eigenvalues -- 1.15184 1.18944 1.20405 1.25129 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43857 1.47574 1.49205 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63999 1.66107 1.72043 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86002 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14081 2.16025 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27985 2.29196 2.30958 2.31854 Alpha virt. eigenvalues -- 2.37120 2.40152 2.43438 2.44809 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80388 2.86685 2.87993 2.94457 Alpha virt. eigenvalues -- 3.10578 3.13120 4.00626 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00085 -0.00080 0.00019 0.00041 -0.00110 7 3PX 0.00035 -0.00031 0.00024 -0.00002 -0.00054 8 3PY 0.00027 0.00003 0.00025 -0.00017 -0.00035 9 3PZ 0.00024 -0.00015 0.00019 -0.00007 -0.00057 10 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 -0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 -0.00023 17 2S 0.00010 -0.00012 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00085 0.00077 -0.00079 0.00147 0.00369 22 3PX -0.00005 -0.00012 -0.00019 0.00090 0.00076 23 3PY -0.00040 0.00028 -0.00067 0.00036 0.00137 24 3PZ -0.00009 -0.00022 -0.00037 0.00000 -0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 -0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 32 2S -0.00015 -0.00004 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00114 0.00012 -0.00079 0.00149 -0.00368 37 3PX -0.00003 -0.00013 -0.00019 0.00090 -0.00076 38 3PY -0.00049 0.00001 0.00067 -0.00037 0.00137 39 3PZ -0.00006 -0.00023 -0.00037 0.00000 0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00009 0.00004 47 2S 0.00011 0.00003 -0.00007 -0.00010 0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00001 -0.00001 0.00001 0.00003 0.00001 51 3S -0.00116 -0.00014 0.00019 0.00040 0.00110 52 3PX -0.00046 -0.00004 0.00024 -0.00002 0.00054 53 3PY 0.00020 -0.00018 -0.00025 0.00018 -0.00035 54 3PZ -0.00028 0.00003 0.00019 -0.00007 0.00056 55 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 61 5 C 1S -0.00001 0.00001 -0.00012 0.70034 0.70406 62 2S -0.00008 0.00030 -0.00038 0.03451 0.03569 63 2PX -0.00015 0.00021 0.00006 0.00041 0.00036 64 2PY 0.00005 -0.00014 -0.00014 -0.00024 0.00010 65 2PZ -0.00012 0.00017 0.00002 0.00060 0.00067 66 3S 0.00126 -0.00188 0.00089 -0.00711 -0.01901 67 3PX 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174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42801 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42492 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08853 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03334 0.09739 0.00000 0.00387 187 2S -0.00112 0.01682 0.05687 0.00000 0.00315 188 23 H 1S -0.00189 0.03298 0.00486 0.00000 0.09574 189 2S -0.00105 0.01599 0.00407 0.00000 0.05687 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06206 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04872 0.00000 0.00027 0.00896 187 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00167 0.00000 0.04187 -0.00142 189 2S 0.03017 0.00183 0.00000 0.02578 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11455 0.16576 188 23 H 1S -0.00073 -0.01186 0.22401 189 2S -0.01284 -0.04733 0.12137 0.19874 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74796 5 2PZ 0.68316 6 3S 0.50001 7 3PX 0.32197 8 3PY 0.20203 9 3PZ 0.30109 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32767 23 3PY 0.24310 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61234 34 2PY 0.72535 35 2PZ 0.68245 36 3S 0.59620 37 3PX 0.32769 38 3PY 0.24311 39 3PZ 0.25794 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64894 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32198 53 3PY 0.20203 54 3PZ 0.30108 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00527 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 C 1S 1.99219 62 2S 0.70394 63 2PX 0.59318 64 2PY 0.75708 65 2PZ 0.65429 66 3S 0.49498 67 3PX 0.25387 68 3PY 0.17398 69 3PZ 0.26761 70 4XX -0.00743 71 4YY 0.00527 72 4ZZ -0.00003 73 4XY 0.01112 74 4XZ 0.01091 75 4YZ 0.01425 76 6 H 1S 0.52971 77 2S 0.30213 78 7 C 1S 1.99219 79 2S 0.70394 80 2PX 0.59317 81 2PY 0.75709 82 2PZ 0.65429 83 3S 0.49499 84 3PX 0.25388 85 3PY 0.17400 86 3PZ 0.26761 87 4XX -0.00743 88 4YY 0.00527 89 4ZZ -0.00003 90 4XY 0.01112 91 4XZ 0.01091 92 4YZ 0.01425 93 8 H 1S 0.52970 94 2S 0.30213 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53359 98 2S 0.34361 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58934 105 3PX 0.33283 106 3PY 0.27010 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00969 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32147 116 13 H 1S 0.52953 117 2S 0.32409 118 14 C 1S 1.99220 119 2S 0.68132 120 2PX 0.72499 121 2PY 0.68460 122 2PZ 0.69614 123 3S 0.58935 124 3PX 0.33284 125 3PY 0.27009 126 3PZ 0.28727 127 4XX 0.00505 128 4YY -0.00217 129 4ZZ -0.00062 130 4XY 0.00716 131 4XZ 0.00968 132 4YZ 0.00762 133 15 H 1S 0.53199 134 2S 0.32146 135 16 H 1S 0.52953 136 2S 0.32410 137 17 H 1S 0.53307 138 2S 0.35110 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93695 144 2PY 0.96356 145 2PZ 1.01238 146 3S 1.00626 147 3PX 0.52120 148 3PY 0.55961 149 3PZ 0.56881 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93696 159 2PY 0.96355 160 2PZ 1.01239 161 3S 1.00625 162 3PX 0.52121 163 3PY 0.55959 164 3PZ 0.56881 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72997 174 2PY 0.53059 175 2PZ 0.72497 176 3S 0.45533 177 3PX 0.24760 178 3PY 0.09849 179 3PZ 0.23705 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54013 187 2S 0.30935 188 23 H 1S 0.54161 189 2S 0.31783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906200 0.553434 -0.043945 0.509930 -0.016894 -0.004215 2 C 0.553434 4.999254 -0.022711 -0.043944 0.109654 -0.018628 3 C -0.043945 -0.022711 4.999282 0.553409 -0.006320 0.001041 4 C 0.509930 -0.043944 0.553409 4.906256 -0.022842 0.002107 5 C -0.016894 0.109654 -0.006320 -0.022842 4.923720 0.381028 6 H -0.004215 -0.018628 0.001041 0.002107 0.381028 0.540703 7 C -0.022831 -0.006327 0.109661 -0.016900 0.490225 -0.042178 8 H 0.002106 0.001041 -0.018629 -0.004213 -0.042179 -0.000191 9 H 0.007380 0.000137 0.361913 -0.042417 0.001100 -0.000034 10 H -0.042416 0.361913 0.000137 0.007379 -0.008901 -0.000380 11 C -0.031229 -0.033025 0.374475 -0.023518 -0.014422 0.000286 12 H 0.001073 0.001389 -0.033811 0.003493 0.000553 -0.000050 13 H 0.001689 0.002383 -0.039439 -0.005865 0.000341 0.000003 14 C -0.023518 0.374481 -0.033022 -0.031232 -0.004115 0.000461 15 H 0.003492 -0.033820 0.001387 0.001074 -0.010516 0.000523 16 H -0.005860 -0.039431 0.002385 0.001687 0.002064 -0.000059 17 H -0.051751 0.006077 -0.052128 0.367132 -0.000074 0.000020 18 H 0.367130 -0.052127 0.006077 -0.051753 0.000631 0.000298 19 O 0.000580 -0.010797 -0.000389 0.000474 0.230638 -0.036734 20 O 0.000474 -0.000388 -0.010796 0.000580 -0.039170 0.002500 21 C -0.000126 0.000261 0.000261 -0.000126 -0.058172 0.005649 22 H 0.000006 -0.000074 -0.000074 0.000006 0.003982 0.000082 23 H -0.000061 0.000714 0.000714 -0.000061 0.004888 -0.000394 7 8 9 10 11 12 1 C -0.022831 0.002106 0.007380 -0.042416 -0.031229 0.001073 2 C -0.006327 0.001041 0.000137 0.361913 -0.033025 0.001389 3 C 0.109661 -0.018629 0.361913 0.000137 0.374475 -0.033811 4 C -0.016900 -0.004213 -0.042417 0.007379 -0.023518 0.003493 5 C 0.490225 -0.042179 0.001100 -0.008901 -0.014422 0.000553 6 H -0.042178 -0.000191 -0.000034 -0.000380 0.000286 -0.000050 7 C 4.923727 0.381027 -0.008903 0.001099 -0.004123 -0.010503 8 H 0.381027 0.540704 -0.000380 -0.000034 0.000461 0.000522 9 H -0.008903 -0.000380 0.613636 -0.000004 -0.051199 -0.000667 10 H 0.001099 -0.000034 -0.000004 0.613634 0.005215 -0.000156 11 C -0.004123 0.000461 -0.051199 0.005215 5.060566 0.352753 12 H -0.010503 0.000522 -0.000667 -0.000156 0.352753 0.605929 13 H 0.002064 -0.000059 -0.000656 -0.000112 0.375821 -0.042567 14 C -0.014418 0.000286 0.005215 -0.051200 0.333678 -0.027673 15 H 0.000553 -0.000050 -0.000156 -0.000664 -0.027673 -0.012410 16 H 0.000341 0.000003 -0.000112 -0.000657 -0.034060 0.004404 17 H 0.000631 0.000298 -0.007995 -0.000145 0.005698 -0.000199 18 H -0.000074 0.000020 -0.000145 -0.007995 -0.000156 0.000017 19 O -0.039175 0.002500 -0.000011 0.000524 0.000321 0.000124 20 O 0.230643 -0.036732 0.000523 -0.000011 -0.004495 0.013075 21 C -0.058177 0.005649 -0.000038 -0.000038 -0.000446 -0.000291 22 H 0.003982 0.000082 0.000000 0.000000 0.000065 0.000259 23 H 0.004887 -0.000394 0.000009 0.000009 0.000522 -0.001802 13 14 15 16 17 18 1 C 0.001689 -0.023518 0.003492 -0.005860 -0.051751 0.367130 2 C 0.002383 0.374481 -0.033820 -0.039431 0.006077 -0.052127 3 C -0.039439 -0.033022 0.001387 0.002385 -0.052128 0.006077 4 C -0.005865 -0.031232 0.001074 0.001687 0.367132 -0.051753 5 C 0.000341 -0.004115 -0.010516 0.002064 -0.000074 0.000631 6 H 0.000003 0.000461 0.000523 -0.000059 0.000020 0.000298 7 C 0.002064 -0.014418 0.000553 0.000341 0.000631 -0.000074 8 H -0.000059 0.000286 -0.000050 0.000003 0.000298 0.000020 9 H -0.000656 0.005215 -0.000156 -0.000112 -0.007995 -0.000145 10 H -0.000112 -0.051200 -0.000664 -0.000657 -0.000145 -0.007995 11 C 0.375821 0.333678 -0.027673 -0.034060 0.005698 -0.000156 12 H -0.042567 -0.027673 -0.012410 0.004404 -0.000199 0.000017 13 H 0.602094 -0.034060 0.004405 -0.012447 -0.000050 -0.000001 14 C -0.034060 5.060591 0.352741 0.375819 -0.000156 0.005698 15 H 0.004405 0.352741 0.605943 -0.042570 0.000017 -0.000199 16 H -0.012447 0.375819 -0.042570 0.602095 -0.000001 -0.000050 17 H -0.000050 -0.000156 0.000017 -0.000001 0.624222 -0.007408 18 H -0.000001 0.005698 -0.000199 -0.000050 -0.007408 0.624223 19 O -0.000028 -0.004505 0.013089 0.000029 0.000001 -0.000014 20 O 0.000029 0.000320 0.000124 -0.000028 -0.000014 0.000001 21 C -0.000014 -0.000447 -0.000292 -0.000014 0.000000 0.000000 22 H -0.000002 0.000065 0.000259 -0.000002 0.000000 0.000000 23 H 0.000088 0.000524 -0.001805 0.000088 0.000000 0.000000 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 2 C -0.010797 -0.000388 0.000261 -0.000074 0.000714 3 C -0.000389 -0.010796 0.000261 -0.000074 0.000714 4 C 0.000474 0.000580 -0.000126 0.000006 -0.000061 5 C 0.230638 -0.039170 -0.058172 0.003982 0.004888 6 H -0.036734 0.002500 0.005649 0.000082 -0.000394 7 C -0.039175 0.230643 -0.058177 0.003982 0.004887 8 H 0.002500 -0.036732 0.005649 0.000082 -0.000394 9 H -0.000011 0.000523 -0.000038 0.000000 0.000009 10 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 11 C 0.000321 -0.004495 -0.000446 0.000065 0.000522 12 H 0.000124 0.013075 -0.000291 0.000259 -0.001802 13 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 14 C -0.004505 0.000320 -0.000447 0.000065 0.000524 15 H 0.013089 0.000124 -0.000292 0.000259 -0.001805 16 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 17 H 0.000001 -0.000014 0.000000 0.000000 0.000000 18 H -0.000014 0.000001 0.000000 0.000000 0.000000 19 O 8.190583 -0.042482 0.255647 -0.035479 -0.050930 20 O -0.042482 8.190562 0.255659 -0.035482 -0.050929 21 C 0.255647 0.255659 4.669045 0.366213 0.360633 22 H -0.035479 -0.035482 0.366213 0.618349 -0.072756 23 H -0.050930 -0.050929 0.360633 -0.072756 0.665489 Mulliken charges: 1 1 C -0.110646 2 C -0.149465 3 C -0.149477 4 C -0.110657 5 C 0.074781 6 H 0.168162 7 C 0.074769 8 H 0.168164 9 H 0.122804 10 H 0.122803 11 C -0.285515 12 H 0.146537 13 H 0.146380 14 C -0.285534 15 H 0.146547 16 H 0.146374 17 H 0.115824 18 H 0.115825 19 O -0.473967 20 O -0.473962 21 C 0.199164 22 H 0.150520 23 H 0.140568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005180 2 C -0.026662 3 C -0.026674 4 C 0.005167 5 C 0.242943 7 C 0.242933 11 C 0.007402 14 C 0.007388 19 O -0.473967 20 O -0.473962 21 C 0.490253 APT charges: 1 1 C -0.099144 2 C 0.123475 3 C 0.123558 4 C -0.099240 5 C 0.345749 6 H 0.008157 7 C 0.345719 8 H 0.008162 9 H -0.027095 10 H -0.027091 11 C 0.068940 12 H -0.021291 13 H -0.041892 14 C 0.068934 15 H -0.021284 16 H -0.041890 17 H 0.001913 18 H 0.001909 19 O -0.678505 20 O -0.678483 21 C 0.788488 22 H -0.078397 23 H -0.070694 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097235 2 C 0.096384 3 C 0.096463 4 C -0.097326 5 C 0.353906 7 C 0.353881 11 C 0.005757 14 C 0.005760 19 O -0.678505 20 O -0.678483 21 C 0.639397 Electronic spatial extent (au): = 1462.8868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= 0.0000 Z= -0.2507 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0609 YY= -66.2575 ZZ= -61.0979 XY= 0.0001 XZ= 2.5915 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5888 YY= -1.7854 ZZ= 3.3742 XY= 0.0001 XZ= 2.5915 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3367 YYY= 0.0000 ZZZ= -4.5883 XYY= -4.5859 XXY= -0.0010 XXZ= 2.3221 XZZ= 4.2927 YZZ= 0.0000 YYZ= -4.6297 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3688 YYYY= -454.0218 ZZZZ= -400.8052 XXXY= -0.0009 XXXZ= 25.2373 YYYX= 0.0021 YYYZ= -0.0006 ZZZX= -1.4183 ZZZY= -0.0003 XXYY= -270.3098 XXZZ= -230.4608 YYZZ= -137.0165 XXYZ= 0.0004 YYXZ= 2.4749 ZZXY= 0.0009 N-N= 6.505322936170D+02 E-N=-2.466033193580D+03 KE= 4.958567049461D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026216 2 O -19.176830 29.026287 3 O -10.292298 15.888379 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.890004 7 O -10.186412 15.884510 8 O -10.180367 15.882764 9 O -10.180191 15.889178 10 O -10.169361 15.876087 11 O -10.168859 15.885789 12 O -1.107166 2.296513 13 O -1.013193 2.785725 14 O -0.829083 1.400531 15 O -0.765908 1.721689 16 O -0.733695 1.473749 17 O -0.728676 1.513929 18 O -0.643756 1.895227 19 O -0.614530 1.756564 20 O -0.603987 1.457177 21 O -0.584675 1.408525 22 O -0.532371 1.336100 23 O -0.511532 1.178826 24 O -0.494177 0.996015 25 O -0.470193 1.352501 26 O -0.446716 1.573904 27 O -0.443551 1.142322 28 O -0.441056 1.574414 29 O -0.405579 1.357442 30 O -0.397900 1.212985 31 O -0.389632 1.719247 32 O -0.384146 1.292251 33 O -0.373282 1.574637 34 O -0.355256 2.367276 35 O -0.348812 1.413598 36 O -0.328581 1.796758 37 O -0.319422 1.470102 38 O -0.317077 1.391304 39 O -0.286259 1.368496 40 O -0.198004 1.279526 41 O -0.185595 1.798746 42 V -0.006985 1.479530 43 V 0.010187 1.673705 44 V 0.083782 0.939991 45 V 0.112321 0.984402 46 V 0.119131 1.770428 47 V 0.122479 1.842683 48 V 0.123164 1.000063 49 V 0.135171 1.073485 50 V 0.144246 1.535441 51 V 0.145257 1.041209 52 V 0.163939 1.653279 53 V 0.171444 1.388457 54 V 0.177647 1.367724 55 V 0.192698 1.271006 56 V 0.197765 2.353202 57 V 0.203004 1.219663 58 V 0.228855 1.314776 59 V 0.236121 1.143539 60 V 0.242714 1.412375 61 V 0.249119 1.439801 62 V 0.304390 1.683473 63 V 0.313629 1.479599 64 V 0.326617 1.752174 65 V 0.370133 2.525797 66 V 0.432163 1.929581 67 V 0.473980 1.814294 68 V 0.477978 1.842634 69 V 0.491396 1.615945 70 V 0.508297 2.036308 71 V 0.523168 2.095554 72 V 0.546528 2.522742 73 V 0.547874 1.755789 74 V 0.548668 2.108245 75 V 0.568902 2.371422 76 V 0.579349 2.171834 77 V 0.607434 2.323850 78 V 0.613355 1.950968 79 V 0.618233 1.942471 80 V 0.636308 2.358887 81 V 0.663093 2.521682 82 V 0.678634 2.532011 83 V 0.712832 2.399503 84 V 0.722925 2.418520 85 V 0.740944 2.512543 86 V 0.751905 2.579619 87 V 0.775357 2.174224 88 V 0.795757 2.393735 89 V 0.798777 2.614841 90 V 0.810687 2.533327 91 V 0.828478 2.500787 92 V 0.842076 2.285645 93 V 0.854432 2.766041 94 V 0.864506 2.706437 95 V 0.880607 2.597173 96 V 0.884457 2.489013 97 V 0.885200 2.710927 98 V 0.887091 2.868376 99 V 0.898056 2.577261 100 V 0.913827 2.700624 101 V 0.937169 2.655984 102 V 0.940297 2.589372 103 V 0.951227 2.714967 104 V 1.007936 2.256275 105 V 1.014400 2.335938 106 V 1.022971 2.836248 107 V 1.027229 2.465307 108 V 1.092081 3.076119 109 V 1.099197 2.654377 110 V 1.114158 2.823246 111 V 1.149213 2.616000 112 V 1.151842 3.000027 113 V 1.189439 2.470867 114 V 1.204050 2.548103 115 V 1.251294 2.394774 116 V 1.264403 2.522625 117 V 1.367274 2.620197 118 V 1.370426 2.851691 119 V 1.398330 2.557573 120 V 1.427110 2.655590 121 V 1.432155 2.569721 122 V 1.438575 2.643554 123 V 1.475742 2.604531 124 V 1.492050 2.727399 125 V 1.526433 2.731812 126 V 1.585281 2.729122 127 V 1.639988 2.848183 128 V 1.661071 2.867770 129 V 1.720434 2.847722 130 V 1.723418 2.956034 131 V 1.758456 2.890058 132 V 1.770894 3.084043 133 V 1.794194 3.089681 134 V 1.860018 3.080361 135 V 1.877767 3.223090 136 V 1.885336 3.369060 137 V 1.908416 3.243849 138 V 1.935609 3.247694 139 V 1.958246 3.419614 140 V 1.976510 3.549597 141 V 1.978370 3.699482 142 V 1.981028 3.551412 143 V 2.000546 3.502583 144 V 2.019373 3.666224 145 V 2.041561 3.521379 146 V 2.088896 3.490917 147 V 2.120236 3.689725 148 V 2.140813 3.517760 149 V 2.160255 3.640845 150 V 2.230089 3.505905 151 V 2.254872 3.549593 152 V 2.262023 3.557640 153 V 2.279848 3.600147 154 V 2.291958 3.680003 155 V 2.309583 3.817686 156 V 2.318539 3.601865 157 V 2.371195 3.779161 158 V 2.401516 3.844993 159 V 2.434378 3.875176 160 V 2.448092 3.771403 161 V 2.451434 3.854148 162 V 2.484067 3.927498 163 V 2.522289 3.909368 164 V 2.545385 4.007222 165 V 2.598904 4.362558 166 V 2.627411 4.427893 167 V 2.645180 4.262191 168 V 2.675689 4.223192 169 V 2.692962 4.304470 170 V 2.694414 4.369064 171 V 2.736157 4.291624 172 V 2.765949 4.303102 173 V 2.803882 4.577580 174 V 2.866850 4.485876 175 V 2.879927 4.651875 176 V 2.944571 4.768128 177 V 3.105781 4.916599 178 V 3.131203 4.838755 179 V 4.006256 10.862573 180 V 4.105762 10.794562 181 V 4.127668 10.147701 182 V 4.252015 10.394751 183 V 4.268093 10.250065 184 V 4.362058 10.479342 185 V 4.370181 10.258843 186 V 4.448566 10.340507 187 V 4.489347 10.367756 188 V 4.649658 10.705356 189 V 4.874519 11.552579 Total kinetic energy from orbitals= 4.958567049461D+02 Exact polarizability: 121.188 0.000 96.577 6.401 -0.001 86.091 Approx polarizability: 204.009 0.000 180.116 8.212 -0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8303 -6.5940 -0.0008 0.0004 0.0011 1.4273 Low frequencies --- 12.4930 98.5073 123.1101 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6245603 5.1134463 9.0250757 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8302 98.5024 123.1065 Red. masses -- 6.9481 4.2689 2.4714 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4125 0.0098 10.0928 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 6 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 7 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 9 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.01 0.00 0.03 10 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 11 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 12 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 13 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.05 -0.01 0.02 14 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 15 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 16 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 17 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 18 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1238 173.0382 200.0763 Red. masses -- 4.5128 4.0394 1.8500 Frc consts -- 0.0485 0.0713 0.0436 IR Inten -- 0.0263 0.4470 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 6 -0.06 -0.07 0.09 0.02 0.01 -0.09 0.01 0.02 0.00 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 7 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 8 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 9 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 10 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 11 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 12 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 13 1 0.20 -0.04 0.23 0.30 0.00 -0.02 0.42 0.21 0.10 14 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 15 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 16 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 17 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 18 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 19 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 20 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2556 278.3653 369.6507 Red. masses -- 6.9587 4.5425 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3916 0.2561 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 6 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 7 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 8 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 9 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 10 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 11 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 12 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 13 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 14 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 15 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 16 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 17 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 18 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8349 539.4765 592.9261 Red. masses -- 4.7168 4.0280 3.8956 Frc consts -- 0.7167 0.6907 0.8069 IR Inten -- 6.5689 0.8389 0.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.03 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 5 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 6 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 7 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 8 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 9 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 10 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 11 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 12 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 13 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 14 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 15 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 16 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 17 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 18 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 19 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 20 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6422 707.3913 745.7549 Red. masses -- 5.4319 1.2350 5.6455 Frc consts -- 1.1355 0.3641 1.8499 IR Inten -- 0.8942 31.6060 1.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 5 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 6 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 7 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 8 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 9 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 10 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 11 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 12 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 13 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 14 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 15 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 16 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 17 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 18 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 19 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 23 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8945 811.9903 834.9197 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7253 0.0033 19.2696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 6 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 7 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 8 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 9 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 10 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 11 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 12 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 13 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 14 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 15 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 16 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 17 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 18 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 19 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1761 855.6434 875.8165 Red. masses -- 2.2463 1.4310 3.2617 Frc consts -- 0.9343 0.6173 1.4741 IR Inten -- 0.0200 0.2016 20.3588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 5 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 6 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 7 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 8 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 9 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 10 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 11 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 12 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 13 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 14 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 15 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 16 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 17 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 18 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.7987 948.6942 961.8702 Red. masses -- 2.2214 3.1667 1.2944 Frc consts -- 1.1193 1.6792 0.7056 IR Inten -- 0.6102 48.4093 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 5 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 6 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 7 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 8 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 9 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 10 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 11 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 12 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 13 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 14 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 15 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 16 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 17 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 18 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 19 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4987 1007.0597 1012.0908 Red. masses -- 1.7863 5.4123 1.7601 Frc consts -- 0.9750 3.2340 1.0623 IR Inten -- 12.9739 19.6584 7.3893 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 -0.01 0.10 0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 6 0.01 -0.01 -0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 6 1 0.07 -0.04 -0.01 0.15 0.24 0.08 0.08 0.01 -0.05 7 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 8 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 9 1 -0.13 0.11 -0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 10 1 0.13 0.11 0.01 -0.23 0.00 0.02 0.49 0.00 -0.34 11 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 0.02 0.03 0.08 12 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 0.04 0.01 0.05 13 1 -0.06 -0.08 -0.12 0.04 0.12 0.00 0.01 0.05 0.06 14 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 15 1 0.02 -0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 16 1 0.06 -0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 17 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 18 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 19 8 0.00 0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 20 8 0.00 0.02 0.00 -0.05 -0.17 -0.02 -0.01 0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2401 1053.6316 1071.1390 Red. masses -- 2.7682 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1861 5.9476 96.9688 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 6 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 8 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 9 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 10 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 11 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 12 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 13 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 14 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 15 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 16 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 17 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 18 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 19 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3012 1111.4593 1158.1874 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6404 0.6259 6.9899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 5 6 0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 6 1 0.58 0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 7 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 8 1 -0.58 0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 9 1 -0.04 0.03 0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 10 1 0.04 0.03 -0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 11 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 12 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 13 1 0.05 0.01 0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 14 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 15 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 16 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 17 1 -0.01 -0.01 0.02 0.13 0.47 0.10 0.01 0.02 0.01 18 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 19 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 0.05 20 8 0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5482 1184.7878 1206.1944 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0225 0.0053 208.2810 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 3 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 5 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 6 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 7 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 8 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 9 1 -0.19 -0.02 -0.37 -0.29 -0.05 -0.45 0.10 0.00 0.18 10 1 -0.18 0.02 -0.36 0.30 -0.05 0.46 0.10 0.00 0.18 11 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 12 1 0.06 -0.29 0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 13 1 -0.02 0.02 -0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 14 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 15 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 16 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 17 1 0.17 0.38 0.16 0.16 0.35 0.14 -0.10 -0.23 -0.09 18 1 0.17 -0.37 0.15 -0.17 0.36 -0.15 -0.10 0.23 -0.09 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 -0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 23 1 0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.0988 1236.2997 1298.8973 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0163 22.2924 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 6 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 7 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 8 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 9 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 10 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 11 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 12 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 13 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 14 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 15 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 16 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 17 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 18 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 19 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2772 1318.7148 1371.3571 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 7 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 8 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 10 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 11 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 12 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 13 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 14 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 15 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 16 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 17 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 18 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1403.4410 1453.8121 1464.5500 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7743 81.0679 4.2212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 6 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 7 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 9 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 10 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 11 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 12 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 13 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 14 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 15 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 16 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 17 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 18 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8158 1521.1409 1540.2802 Red. masses -- 1.9114 1.1015 1.2953 Frc consts -- 2.4762 1.5017 1.8106 IR Inten -- 17.0248 1.3323 6.2063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 5 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 6 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 7 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 8 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 9 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 10 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 12 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 13 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 14 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 15 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 16 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 17 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 18 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5953 1583.0556 1601.7154 Red. masses -- 2.9923 1.0961 3.6475 Frc consts -- 4.2882 1.6184 5.5134 IR Inten -- 8.0719 7.1332 1.9661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 7 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 9 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 10 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 11 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 12 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 13 1 -0.28 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 14 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 15 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 16 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 17 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 18 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 19 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4163 3020.9251 3036.3380 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5774 106.8035 72.4692 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 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 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 12 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 13 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 14 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 15 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 16 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.1654 3069.1029 3087.3751 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0494 6.1418 IR Inten -- 86.4231 7.6560 35.9226 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 12 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 13 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 14 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 15 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 16 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4984 3159.2674 3171.8928 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.8994 5.8051 49.5823 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 10 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 17 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 18 1 -0.25 -0.25 -0.35 0.15 0.15 0.22 0.25 0.25 0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8100 3290.8898 3307.6288 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7620 0.0859 1.5887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 8 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.17 -0.43 0.52 9 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854181782.047271902.38652 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00001 Z -0.01599 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01273 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509187.2 (Joules/Mol) 121.69865 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.72 177.12 194.41 248.96 287.86 (Kelvin) 351.43 400.51 531.84 730.66 776.19 853.09 857.00 1017.78 1072.97 1126.41 1168.27 1201.26 1208.82 1231.08 1260.10 1330.58 1364.96 1383.91 1384.82 1448.93 1456.17 1470.77 1515.94 1541.13 1575.89 1599.14 1666.37 1704.30 1704.64 1735.44 1738.18 1778.76 1868.82 1880.88 1897.33 1973.07 2019.24 2091.71 2107.16 2133.44 2188.58 2216.12 2243.91 2277.66 2304.51 4341.38 4346.43 4368.61 4404.33 4415.75 4442.04 4537.18 4545.48 4563.64 4583.66 4734.85 4758.93 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159503 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.051 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.430453D-73 -73.366074 -168.931629 Total V=0 0.691119D+16 15.839553 36.471918 Vib (Bot) 0.911399D-87 -87.040291 -200.417677 Vib (Bot) 1 0.208408D+01 0.318914 0.734326 Vib (Bot) 2 0.165880D+01 0.219793 0.506093 Vib (Bot) 3 0.150676D+01 0.178043 0.409959 Vib (Bot) 4 0.116347D+01 0.065755 0.151406 Vib (Bot) 5 0.996568D+00 -0.001493 -0.003438 Vib (Bot) 6 0.801201D+00 -0.096259 -0.221644 Vib (Bot) 7 0.691276D+00 -0.160348 -0.369216 Vib (Bot) 8 0.492634D+00 -0.307476 -0.707989 Vib (Bot) 9 0.321378D+00 -0.492984 -1.135138 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224760 Vib (Bot) 11 0.253666D+00 -0.595738 -1.371737 Vib (Bot) 12 0.251810D+00 -0.598927 -1.379081 Vib (V=0) 0.146331D+03 2.165335 4.985869 Vib (V=0) 1 0.264322D+01 0.422133 0.971997 Vib (V=0) 2 0.223251D+01 0.348794 0.803129 Vib (V=0) 3 0.208755D+01 0.319637 0.735991 Vib (V=0) 4 0.176636D+01 0.247079 0.568919 Vib (V=0) 5 0.161497D+01 0.208163 0.479313 Vib (V=0) 6 0.144442D+01 0.159692 0.367706 Vib (V=0) 7 0.135315D+01 0.131346 0.302434 Vib (V=0) 8 0.120192D+01 0.079875 0.183918 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025236 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640675D+06 5.806638 13.370278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005916 -0.000004076 0.000003724 2 6 0.000001894 0.000004780 -0.000000960 3 6 -0.000002390 0.000001619 -0.000000374 4 6 0.000004341 0.000004995 -0.000000579 5 6 0.000008754 0.000005855 -0.000000646 6 1 -0.000002855 0.000001292 -0.000002739 7 6 -0.000008748 0.000000735 0.000002261 8 1 0.000001622 -0.000001269 0.000003146 9 1 0.000000770 0.000000162 -0.000000250 10 1 0.000002489 -0.000003526 -0.000000804 11 6 0.000000932 -0.000000071 -0.000000949 12 1 0.000001680 0.000000032 -0.000001037 13 1 0.000001060 -0.000000034 0.000001056 14 6 -0.000000485 -0.000001280 0.000000796 15 1 -0.000000711 -0.000000343 0.000000818 16 1 -0.000000659 0.000000151 -0.000000380 17 1 -0.000000458 0.000000329 0.000000576 18 1 0.000000043 0.000000054 0.000000214 19 8 0.000011103 0.000001266 0.000006363 20 8 -0.000009591 0.000003203 -0.000012039 21 6 -0.000001893 -0.000014800 0.000002621 22 1 0.000000070 -0.000000318 -0.000000424 23 1 -0.000001053 0.000001248 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014800 RMS 0.000003898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009527 RMS 0.000001794 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 --- -0.02853 0.00121 0.00190 0.00365 0.00529 Eigenvalues --- 0.00635 0.01111 0.01219 0.01259 0.01291 Eigenvalues --- 0.01415 0.01958 0.01998 0.02335 0.02706 Eigenvalues --- 0.02891 0.03371 0.03712 0.03907 0.04492 Eigenvalues --- 0.04995 0.05417 0.05488 0.06733 0.06894 Eigenvalues --- 0.06999 0.07305 0.07867 0.08509 0.09266 Eigenvalues --- 0.09928 0.10229 0.10527 0.11589 0.11698 Eigenvalues --- 0.11862 0.12875 0.14606 0.17261 0.18951 Eigenvalues --- 0.23255 0.25322 0.26558 0.27630 0.28648 Eigenvalues --- 0.30666 0.32052 0.32168 0.32491 0.32702 Eigenvalues --- 0.33248 0.33587 0.33724 0.33759 0.34008 Eigenvalues --- 0.35281 0.35429 0.35540 0.35958 0.40756 Eigenvalues --- 0.41822 0.42303 0.44379 Eigenvectors required to have negative eigenvalues: R9 R4 D67 D65 D61 1 0.52403 0.47024 0.20888 -0.19348 0.19265 D74 D63 D70 R10 A29 1 -0.18434 -0.17205 0.16654 0.16353 0.15295 Angle between quadratic step and forces= 76.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015432 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66026 0.00000 0.00000 0.00002 0.00002 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37590 0.00000 0.00000 -0.00001 -0.00001 4.37590 R5 4.77684 0.00000 0.00000 -0.00005 -0.00005 4.77679 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R8 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R9 4.37583 0.00000 0.00000 0.00007 0.00007 4.37590 R10 4.77679 0.00000 0.00000 0.00001 0.00001 4.77680 R11 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R12 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R15 2.62525 0.00000 0.00000 -0.00001 -0.00001 2.62525 R16 2.63218 0.00001 0.00000 0.00002 0.00002 2.63220 R17 4.97179 0.00000 0.00000 -0.00017 -0.00017 4.97163 R18 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R19 2.63223 -0.00001 0.00000 -0.00002 -0.00002 2.63220 R20 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R23 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.69184 -0.00001 0.00000 -0.00004 -0.00004 2.69179 R26 2.69175 0.00001 0.00000 0.00004 0.00004 2.69179 R27 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R28 2.07618 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.06743 0.00000 0.00000 -0.00002 -0.00002 2.06741 A2 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72730 0.00000 0.00000 0.00004 0.00004 1.72734 A5 1.58159 0.00000 0.00000 0.00004 0.00004 1.58163 A6 2.08080 0.00000 0.00000 0.00002 0.00002 2.08081 A7 2.09882 0.00000 0.00000 -0.00005 -0.00005 2.09878 A8 1.73930 0.00000 0.00000 -0.00006 -0.00006 1.73924 A9 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A10 2.06261 0.00000 0.00000 0.00009 0.00009 2.06270 A11 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A12 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A13 1.58169 0.00000 0.00000 -0.00006 -0.00006 1.58163 A14 2.08080 0.00000 0.00000 0.00001 0.00001 2.08081 A15 2.09875 0.00000 0.00000 0.00002 0.00002 2.09878 A16 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A17 1.63582 0.00000 0.00000 -0.00004 -0.00004 1.63578 A18 1.45168 0.00000 0.00000 0.00001 0.00001 1.45169 A19 2.06273 0.00000 0.00000 -0.00003 -0.00003 2.06270 A20 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A21 2.06740 0.00000 0.00000 0.00002 0.00002 2.06741 A22 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A23 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A24 1.86434 0.00000 0.00000 -0.00004 -0.00004 1.86429 A25 1.86548 0.00000 0.00000 0.00010 0.00010 1.86557 A26 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A27 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A28 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A29 1.44906 0.00000 0.00000 0.00002 0.00002 1.44908 A30 1.86425 0.00000 0.00000 0.00004 0.00004 1.86429 A31 1.86554 0.00000 0.00000 0.00004 0.00004 1.86557 A32 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A33 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A34 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A35 1.91101 0.00000 0.00000 -0.00002 -0.00002 1.91100 A36 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A37 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A38 1.84429 0.00000 0.00000 -0.00001 -0.00001 1.84427 A39 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A40 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A41 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A42 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A43 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A44 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A45 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A46 1.84427 0.00000 0.00000 0.00001 0.00001 1.84427 A47 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86544 A48 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A49 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A50 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A51 1.91786 0.00000 0.00000 0.00003 0.00003 1.91789 A52 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A53 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A54 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 D1 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D2 -1.55594 0.00000 0.00000 -0.00002 -0.00002 -1.55596 D3 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D4 0.60083 0.00000 0.00000 0.00010 0.00010 0.60093 D5 1.76000 0.00000 0.00000 -0.00007 -0.00007 1.75993 D6 1.34287 0.00000 0.00000 -0.00008 -0.00008 1.34280 D7 -0.09751 0.00000 0.00000 -0.00003 -0.00003 -0.09754 D8 -2.78354 0.00000 0.00000 0.00004 0.00004 -2.78350 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D11 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D12 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D13 0.98657 0.00000 0.00000 -0.00006 -0.00006 0.98652 D14 3.02083 0.00000 0.00000 -0.00002 -0.00002 3.02080 D15 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D16 -1.13513 0.00000 0.00000 -0.00001 -0.00001 -1.13514 D17 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D18 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D19 -0.56899 0.00000 0.00000 -0.00022 -0.00022 -0.56921 D20 -2.74978 0.00000 0.00000 -0.00025 -0.00025 -2.75003 D21 1.53623 0.00000 0.00000 -0.00026 -0.00026 1.53597 D22 1.22232 0.00000 0.00000 -0.00014 -0.00014 1.22219 D23 -0.95848 0.00000 0.00000 -0.00016 -0.00016 -0.95864 D24 -2.95565 0.00000 0.00000 -0.00017 -0.00017 -2.95582 D25 1.33457 0.00000 0.00000 -0.00013 -0.00013 1.33444 D26 -0.84623 0.00000 0.00000 -0.00016 -0.00016 -0.84639 D27 -2.84340 0.00000 0.00000 -0.00017 -0.00017 -2.84357 D28 3.01217 0.00000 0.00000 -0.00016 -0.00016 3.01200 D29 0.83137 0.00000 0.00000 -0.00019 -0.00019 0.83118 D30 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D31 1.13884 0.00000 0.00000 -0.00001 -0.00001 1.13883 D32 -1.75990 0.00000 0.00000 -0.00003 -0.00003 -1.75993 D33 1.55599 0.00000 0.00000 -0.00002 -0.00002 1.55596 D34 -1.34276 0.00000 0.00000 -0.00004 -0.00004 -1.34280 D35 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D36 0.09759 0.00000 0.00000 -0.00006 -0.00006 0.09754 D37 -0.60097 0.00000 0.00000 0.00005 0.00005 -0.60093 D38 2.78347 0.00000 0.00000 0.00003 0.00003 2.78350 D39 -0.98646 0.00000 0.00000 -0.00006 -0.00006 -0.98652 D40 -3.02072 0.00000 0.00000 -0.00008 -0.00008 -3.02080 D41 -3.11370 0.00000 0.00000 -0.00005 -0.00005 -3.11376 D42 1.13522 0.00000 0.00000 -0.00007 -0.00007 1.13514 D43 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D44 -0.90147 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D45 2.75020 0.00000 0.00000 -0.00017 -0.00017 2.75003 D46 -1.53580 0.00000 0.00000 -0.00018 -0.00018 -1.53597 D47 0.56938 0.00000 0.00000 -0.00018 -0.00018 0.56921 D48 0.95875 0.00000 0.00000 -0.00011 -0.00011 0.95864 D49 2.95593 0.00000 0.00000 -0.00012 -0.00012 2.95582 D50 -1.22207 0.00000 0.00000 -0.00011 -0.00011 -1.22219 D51 0.84647 0.00000 0.00000 -0.00008 -0.00008 0.84639 D52 2.84366 0.00000 0.00000 -0.00009 -0.00009 2.84357 D53 -1.33435 0.00000 0.00000 -0.00009 -0.00009 -1.33444 D54 -0.83110 0.00000 0.00000 -0.00008 -0.00008 -0.83118 D55 1.16609 0.00000 0.00000 -0.00009 -0.00009 1.16600 D56 -3.01192 0.00000 0.00000 -0.00009 -0.00009 -3.01200 D57 -2.24064 0.00000 0.00000 0.00006 0.00006 -2.24057 D58 0.31994 0.00000 0.00000 0.00001 0.00001 0.31995 D59 1.56259 0.00000 0.00000 0.00008 0.00008 1.56267 D60 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D61 -1.76585 0.00000 0.00000 0.00007 0.00007 -1.76578 D62 2.00963 0.00000 0.00000 0.00013 0.00013 2.00976 D63 1.76579 0.00000 0.00000 -0.00001 -0.00001 1.76578 D64 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D65 -2.50770 0.00000 0.00000 0.00005 0.00005 -2.50765 D66 -2.00973 0.00000 0.00000 -0.00002 -0.00002 -2.00976 D67 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D68 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D69 -1.91031 0.00000 0.00000 0.00030 0.00030 -1.91000 D70 2.69552 0.00000 0.00000 0.00028 0.00028 2.69580 D71 0.09862 0.00000 0.00000 0.00030 0.00030 0.09893 D72 1.91030 0.00000 0.00000 -0.00029 -0.00029 1.91000 D73 -0.09857 0.00000 0.00000 -0.00036 -0.00036 -0.09893 D74 -2.69548 0.00000 0.00000 -0.00031 -0.00031 -2.69580 D75 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D76 2.15970 0.00000 0.00000 0.00029 0.00029 2.15999 D77 -2.08947 0.00000 0.00000 0.00029 0.00029 -2.08918 D78 -2.16025 0.00000 0.00000 0.00026 0.00026 -2.15999 D79 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D80 2.03371 0.00000 0.00000 0.00030 0.00030 2.03401 D81 2.08892 0.00000 0.00000 0.00027 0.00027 2.08918 D82 -2.03432 0.00000 0.00000 0.00031 0.00031 -2.03401 D83 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D84 -0.15787 0.00000 0.00000 -0.00052 -0.00052 -0.15839 D85 -2.24043 0.00000 0.00000 -0.00049 -0.00049 -2.24092 D86 1.92773 0.00000 0.00000 -0.00053 -0.00053 1.92720 D87 0.15785 0.00000 0.00000 0.00054 0.00054 0.15839 D88 2.24039 0.00000 0.00000 0.00053 0.00053 2.24092 D89 -1.92772 0.00000 0.00000 0.00053 0.00053 -1.92720 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001096 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-5.382020D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,6) 2.5278 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,7) 2.3156 -DE/DX = 0.0 ! ! R10 R(3,8) 2.5278 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R12 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0883 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0773 -DE/DX = 0.0 ! ! R15 R(5,7) 1.3892 -DE/DX = 0.0 ! ! R16 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(6,10) 2.631 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R19 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R22 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R27 R(21,22) 1.098 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4549 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.2851 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,5) 98.9668 -DE/DX = 0.0 ! ! A5 A(1,2,6) 90.6187 -DE/DX = 0.0 ! ! A6 A(1,2,10) 119.2208 -DE/DX = 0.0 ! ! A7 A(1,2,14) 120.2538 -DE/DX = 0.0 ! ! A8 A(5,2,10) 99.6545 -DE/DX = 0.0 ! ! A9 A(5,2,14) 93.7188 -DE/DX = 0.0 ! ! A10 A(6,2,14) 118.1788 -DE/DX = 0.0 ! ! A11 A(10,2,14) 115.5333 -DE/DX = 0.0 ! ! A12 A(4,3,7) 98.9713 -DE/DX = 0.0 ! ! A13 A(4,3,8) 90.6242 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.2212 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.2498 -DE/DX = 0.0 ! ! A16 A(7,3,9) 99.6516 -DE/DX = 0.0 ! ! A17 A(7,3,11) 93.7255 -DE/DX = 0.0 ! ! A18 A(8,3,9) 83.1754 -DE/DX = 0.0 ! ! A19 A(8,3,11) 118.1858 -DE/DX = 0.0 ! ! A20 A(9,3,11) 115.5331 -DE/DX = 0.0 ! ! A21 A(1,4,3) 118.453 -DE/DX = 0.0 ! ! A22 A(1,4,17) 119.7791 -DE/DX = 0.0 ! ! A23 A(3,4,17) 120.2861 -DE/DX = 0.0 ! ! A24 A(2,5,7) 106.8186 -DE/DX = 0.0 ! ! A25 A(2,5,19) 106.884 -DE/DX = 0.0 ! ! A26 A(6,5,7) 127.1138 -DE/DX = 0.0 ! ! A27 A(6,5,19) 114.2774 -DE/DX = 0.0 ! ! A28 A(7,5,19) 108.9922 -DE/DX = 0.0 ! ! A29 A(5,6,10) 83.0248 -DE/DX = 0.0 ! ! A30 A(3,7,5) 106.8137 -DE/DX = 0.0 ! ! A31 A(3,7,20) 106.8874 -DE/DX = 0.0 ! ! A32 A(5,7,8) 127.1122 -DE/DX = 0.0 ! ! A33 A(5,7,20) 108.9934 -DE/DX = 0.0 ! ! A34 A(8,7,20) 114.2788 -DE/DX = 0.0 ! ! A35 A(3,11,12) 109.4929 -DE/DX = 0.0 ! ! A36 A(3,11,13) 107.6841 -DE/DX = 0.0 ! ! A37 A(3,11,14) 112.7306 -DE/DX = 0.0 ! ! A38 A(12,11,13) 105.6698 -DE/DX = 0.0 ! ! A39 A(12,11,14) 111.6643 -DE/DX = 0.0 ! ! A40 A(13,11,14) 109.2797 -DE/DX = 0.0 ! ! A41 A(2,14,11) 112.7301 -DE/DX = 0.0 ! ! A42 A(2,14,15) 109.4904 -DE/DX = 0.0 ! ! A43 A(2,14,16) 107.6872 -DE/DX = 0.0 ! ! A44 A(11,14,15) 111.6652 -DE/DX = 0.0 ! ! A45 A(11,14,16) 109.2799 -DE/DX = 0.0 ! ! A46 A(15,14,16) 105.6687 -DE/DX = 0.0 ! ! A47 A(5,19,21) 106.8842 -DE/DX = 0.0 ! ! A48 A(7,20,21) 106.8838 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.3916 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.7869 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.8853 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.7883 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.8874 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.0599 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.2495 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -89.1489 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -171.6769 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) 34.425 -DE/DX = 0.0 ! ! D5 D(18,1,2,5) 100.8405 -DE/DX = 0.0 ! ! D6 D(18,1,2,6) 76.941 -DE/DX = 0.0 ! ! D7 D(18,1,2,10) -5.5869 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -159.485 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,4,17) 166.1591 -DE/DX = 0.0 ! ! D11 D(18,1,4,3) -166.1615 -DE/DX = 0.0 ! ! D12 D(18,1,4,17) -0.0031 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 56.5265 -DE/DX = 0.0 ! ! D14 D(1,2,5,19) 173.0806 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.4077 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) -65.0383 -DE/DX = 0.0 ! ! D17 D(14,2,5,7) -64.8995 -DE/DX = 0.0 ! ! D18 D(14,2,5,19) 51.6546 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -32.6005 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -157.551 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 88.0195 -DE/DX = 0.0 ! ! D22 D(5,2,14,11) 70.034 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) -54.9166 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -169.3461 -DE/DX = 0.0 ! ! D25 D(6,2,14,11) 76.4652 -DE/DX = 0.0 ! ! D26 D(6,2,14,15) -48.4854 -DE/DX = 0.0 ! ! D27 D(6,2,14,16) -162.9149 -DE/DX = 0.0 ! ! D28 D(10,2,14,11) 172.5845 -DE/DX = 0.0 ! ! D29 D(10,2,14,15) 47.6339 -DE/DX = 0.0 ! ! D30 D(10,2,14,16) -66.7956 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 65.251 -DE/DX = 0.0 ! ! D32 D(7,3,4,17) -100.835 -DE/DX = 0.0 ! ! D33 D(8,3,4,1) 89.1515 -DE/DX = 0.0 ! ! D34 D(8,3,4,17) -76.9345 -DE/DX = 0.0 ! ! D35 D(9,3,4,1) 171.6778 -DE/DX = 0.0 ! ! D36 D(9,3,4,17) 5.5918 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -34.4332 -DE/DX = 0.0 ! ! D38 D(11,3,4,17) 159.4808 -DE/DX = 0.0 ! ! D39 D(4,3,7,5) -56.52 -DE/DX = 0.0 ! ! D40 D(4,3,7,20) -173.0747 -DE/DX = 0.0 ! ! D41 D(9,3,7,5) -178.4021 -DE/DX = 0.0 ! ! D42 D(9,3,7,20) 65.0432 -DE/DX = 0.0 ! ! D43 D(11,3,7,5) 64.9042 -DE/DX = 0.0 ! ! D44 D(11,3,7,20) -51.6505 -DE/DX = 0.0 ! ! D45 D(4,3,11,12) 157.5751 -DE/DX = 0.0 ! ! D46 D(4,3,11,13) -87.9946 -DE/DX = 0.0 ! ! D47 D(4,3,11,14) 32.6233 -DE/DX = 0.0 ! ! D48 D(7,3,11,12) 54.9321 -DE/DX = 0.0 ! ! D49 D(7,3,11,13) 169.3624 -DE/DX = 0.0 ! ! D50 D(7,3,11,14) -70.0197 -DE/DX = 0.0 ! ! D51 D(8,3,11,12) 48.4993 -DE/DX = 0.0 ! ! D52 D(8,3,11,13) 162.9297 -DE/DX = 0.0 ! ! D53 D(8,3,11,14) -76.4524 -DE/DX = 0.0 ! ! D54 D(9,3,11,12) -47.6184 -DE/DX = 0.0 ! ! D55 D(9,3,11,13) 66.8119 -DE/DX = 0.0 ! ! D56 D(9,3,11,14) -172.5701 -DE/DX = 0.0 ! ! D57 D(7,5,6,10) -128.379 -DE/DX = 0.0 ! ! D58 D(10,5,6,2) 18.331 -DE/DX = 0.0 ! ! D59 D(19,5,6,10) 89.5298 -DE/DX = 0.0 ! ! D60 D(2,5,7,3) -0.004 -DE/DX = 0.0 ! ! D61 D(2,5,7,8) -101.1758 -DE/DX = 0.0 ! ! D62 D(2,5,7,20) 115.1433 -DE/DX = 0.0 ! ! D63 D(6,5,7,3) 101.1723 -DE/DX = 0.0 ! ! D64 D(6,5,7,8) 0.0005 -DE/DX = 0.0 ! ! D65 D(6,5,7,20) -143.6804 -DE/DX = 0.0 ! ! D66 D(19,5,7,3) -115.1493 -DE/DX = 0.0 ! ! D67 D(19,5,7,8) 143.6789 -DE/DX = 0.0 ! ! D68 D(19,5,7,20) -0.002 -DE/DX = 0.0 ! ! D69 D(2,5,19,21) -109.4524 -DE/DX = 0.0 ! ! D70 D(6,5,19,21) 154.4418 -DE/DX = 0.0 ! ! D71 D(7,5,19,21) 5.6507 -DE/DX = 0.0 ! ! D72 D(3,7,20,21) 109.452 -DE/DX = 0.0 ! ! D73 D(5,7,20,21) -5.6477 -DE/DX = 0.0 ! ! D74 D(8,7,20,21) -154.4398 -DE/DX = 0.0 ! ! D75 D(3,11,14,2) -0.014 -DE/DX = 0.0 ! ! D76 D(3,11,14,15) 123.742 -DE/DX = 0.0 ! ! D77 D(3,11,14,16) -119.7178 -DE/DX = 0.0 ! ! D78 D(12,11,14,2) -123.773 -DE/DX = 0.0 ! ! D79 D(12,11,14,15) -0.017 -DE/DX = 0.0 ! ! D80 D(12,11,14,16) 116.5232 -DE/DX = 0.0 ! ! D81 D(13,11,14,2) 119.686 -DE/DX = 0.0 ! ! D82 D(13,11,14,15) -116.558 -DE/DX = 0.0 ! ! D83 D(13,11,14,16) -0.0177 -DE/DX = 0.0 ! ! D84 D(5,19,21,20) -9.0455 -DE/DX = 0.0 ! ! D85 D(5,19,21,22) -128.367 -DE/DX = 0.0 ! ! D86 D(5,19,21,23) 110.4505 -DE/DX = 0.0 ! ! D87 D(7,20,21,19) 9.0442 -DE/DX = 0.0 ! ! D88 D(7,20,21,22) 128.3648 -DE/DX = 0.0 ! ! 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25,0.00000040|||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 44 minutes 40.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 12:38:07 2018.