Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9624. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.03077 -0.69325 -0.70603 C -2.01552 0.7308 -0.69133 C -1.10346 1.3604 0.12341 C -1.13771 -1.3608 0.09713 H -2.61336 -1.20875 -1.46316 H -2.58713 1.27505 -1.43614 H -0.92534 2.43357 0.04556 H -0.97604 -2.43358 -0.00973 C -0.69853 -0.78905 1.41964 H -1.39531 -1.16633 2.19787 H 0.29953 -1.18769 1.6926 C -0.69013 0.75118 1.43867 H 0.30693 1.13232 1.73782 H -1.39625 1.11674 2.21415 C 2.37475 -0.01354 0.34716 H 3.40912 -0.01204 -0.02168 H 2.25385 -0.03085 1.4377 O 1.69237 -1.1676 -0.21498 O 1.70142 1.16205 -0.17802 C 0.63536 -0.67814 -1.01201 H 0.31128 -1.40936 -1.72534 C 0.63697 0.70559 -0.98863 H 0.33664 1.4561 -1.69379 Add virtual bond connecting atoms H17 and H11 Dist= 4.32D+00. Add virtual bond connecting atoms H17 and H13 Dist= 4.32D+00. Add virtual bond connecting atoms C20 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C22 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H23 and C3 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4242 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3741 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3755 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5073 calculate D2E/DX2 analytically ! ! R8 R(3,22) 2.1667 calculate D2E/DX2 analytically ! ! R9 R(3,23) 2.3206 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0901 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.5063 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1106 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1088 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.5404 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.2853 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1085 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1107 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.2877 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.4538 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.453 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.4114 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.4137 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0717 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3839 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0727 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2131 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1943 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.7191 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0912 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.257 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.7514 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.0907 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.9099 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 95.1802 calculate D2E/DX2 analytically ! ! A10 A(2,3,23) 88.0818 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 114.5326 calculate D2E/DX2 analytically ! ! A12 A(7,3,22) 97.4437 calculate D2E/DX2 analytically ! ! A13 A(7,3,23) 78.5901 calculate D2E/DX2 analytically ! ! A14 A(12,3,22) 96.0522 calculate D2E/DX2 analytically ! ! A15 A(12,3,23) 121.9922 calculate D2E/DX2 analytically ! ! A16 A(1,4,8) 121.1412 calculate D2E/DX2 analytically ! ! A17 A(1,4,9) 121.217 calculate D2E/DX2 analytically ! ! A18 A(1,4,20) 94.4954 calculate D2E/DX2 analytically ! ! A19 A(8,4,9) 114.6048 calculate D2E/DX2 analytically ! ! A20 A(8,4,20) 97.8404 calculate D2E/DX2 analytically ! ! A21 A(9,4,20) 95.1567 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 107.6597 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 110.0057 calculate D2E/DX2 analytically ! ! A24 A(4,9,12) 113.0776 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 105.6697 calculate D2E/DX2 analytically ! ! A26 A(10,9,12) 109.5378 calculate D2E/DX2 analytically ! ! A27 A(11,9,12) 110.5809 calculate D2E/DX2 analytically ! ! A28 A(9,11,17) 124.0756 calculate D2E/DX2 analytically ! ! A29 A(3,12,9) 113.0711 calculate D2E/DX2 analytically ! ! A30 A(3,12,13) 110.0693 calculate D2E/DX2 analytically ! ! A31 A(3,12,14) 107.571 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 110.6109 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 109.5277 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 105.6785 calculate D2E/DX2 analytically ! ! A35 A(12,13,17) 123.727 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 115.9491 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 108.2594 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 108.2999 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 108.6651 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 108.718 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 106.5586 calculate D2E/DX2 analytically ! ! A42 A(11,17,13) 60.9853 calculate D2E/DX2 analytically ! ! A43 A(11,17,15) 102.3008 calculate D2E/DX2 analytically ! ! A44 A(13,17,15) 102.4807 calculate D2E/DX2 analytically ! ! A45 A(15,18,20) 107.1327 calculate D2E/DX2 analytically ! ! A46 A(15,19,22) 107.1542 calculate D2E/DX2 analytically ! ! A47 A(4,20,18) 102.1967 calculate D2E/DX2 analytically ! ! A48 A(4,20,21) 83.1159 calculate D2E/DX2 analytically ! ! A49 A(4,20,22) 107.6182 calculate D2E/DX2 analytically ! ! A50 A(18,20,21) 111.4524 calculate D2E/DX2 analytically ! ! A51 A(18,20,22) 109.653 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 133.9311 calculate D2E/DX2 analytically ! ! A53 A(3,22,19) 102.2955 calculate D2E/DX2 analytically ! ! A54 A(3,22,20) 108.0537 calculate D2E/DX2 analytically ! ! A55 A(19,22,20) 109.4755 calculate D2E/DX2 analytically ! ! A56 A(19,22,23) 111.2135 calculate D2E/DX2 analytically ! ! A57 A(20,22,23) 133.4801 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.2243 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 169.5587 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -169.2654 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.069 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -168.4367 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 32.3367 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) -66.468 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.7738 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -158.4529 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) 102.7425 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.0565 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -33.0992 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) 67.1349 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,23) 93.6131 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,7) 0.0026 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,12) 157.8469 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,22) -101.919 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,23) -75.4407 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,9) 31.9327 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,13) 156.1941 calculate D2E/DX2 analytically ! ! D21 D(2,3,12,14) -89.1304 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,9) -168.8607 calculate D2E/DX2 analytically ! ! D23 D(7,3,12,13) -44.5993 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,14) 70.0763 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,9) -67.8146 calculate D2E/DX2 analytically ! ! D26 D(22,3,12,13) 56.4468 calculate D2E/DX2 analytically ! ! D27 D(22,3,12,14) 171.1223 calculate D2E/DX2 analytically ! ! D28 D(23,3,12,9) -77.2153 calculate D2E/DX2 analytically ! ! D29 D(23,3,12,13) 47.0461 calculate D2E/DX2 analytically ! ! D30 D(23,3,12,14) 161.7217 calculate D2E/DX2 analytically ! ! D31 D(2,3,22,19) -173.8459 calculate D2E/DX2 analytically ! ! D32 D(2,3,22,20) -58.3819 calculate D2E/DX2 analytically ! ! D33 D(7,3,22,19) 63.8262 calculate D2E/DX2 analytically ! ! D34 D(7,3,22,20) 179.2902 calculate D2E/DX2 analytically ! ! D35 D(12,3,22,19) -51.9553 calculate D2E/DX2 analytically ! ! D36 D(12,3,22,20) 63.5087 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,10) 90.6755 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,11) -154.6437 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,12) -30.4654 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,10) -69.8202 calculate D2E/DX2 analytically ! ! D41 D(8,4,9,11) 44.8606 calculate D2E/DX2 analytically ! ! D42 D(8,4,9,12) 169.039 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,10) -170.8881 calculate D2E/DX2 analytically ! ! D44 D(20,4,9,11) -56.2073 calculate D2E/DX2 analytically ! ! D45 D(20,4,9,12) 67.971 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,18) 173.7791 calculate D2E/DX2 analytically ! ! D47 D(1,4,20,21) -75.685 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,22) 58.3328 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,18) -63.9132 calculate D2E/DX2 analytically ! ! D50 D(8,4,20,21) 46.6227 calculate D2E/DX2 analytically ! ! D51 D(8,4,20,22) -179.3595 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,18) 51.8352 calculate D2E/DX2 analytically ! ! D53 D(9,4,20,21) 162.3712 calculate D2E/DX2 analytically ! ! D54 D(9,4,20,22) -63.611 calculate D2E/DX2 analytically ! ! D55 D(4,9,11,17) 101.2527 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,17) -142.8068 calculate D2E/DX2 analytically ! ! D57 D(12,9,11,17) -24.3596 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,3) -0.8569 calculate D2E/DX2 analytically ! ! D59 D(4,9,12,13) -124.822 calculate D2E/DX2 analytically ! ! D60 D(4,9,12,14) 119.0917 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,3) -120.9294 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,13) 115.1056 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,14) -0.9808 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,3) 123.0064 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,13) -0.9587 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,14) -117.045 calculate D2E/DX2 analytically ! ! D67 D(9,11,17,13) 27.1118 calculate D2E/DX2 analytically ! ! D68 D(9,11,17,15) -70.4729 calculate D2E/DX2 analytically ! ! D69 D(3,12,13,17) -99.8676 calculate D2E/DX2 analytically ! ! D70 D(9,12,13,17) 25.8039 calculate D2E/DX2 analytically ! ! D71 D(14,12,13,17) 144.2599 calculate D2E/DX2 analytically ! ! D72 D(12,13,17,11) -27.7271 calculate D2E/DX2 analytically ! ! D73 D(12,13,17,15) 69.5548 calculate D2E/DX2 analytically ! ! D74 D(16,15,17,11) -148.6675 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,13) 148.7314 calculate D2E/DX2 analytically ! ! D76 D(18,15,17,11) -26.5146 calculate D2E/DX2 analytically ! ! D77 D(18,15,17,13) -89.1157 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,11) 89.0847 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,13) 26.4836 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,20) -117.7794 calculate D2E/DX2 analytically ! ! D81 D(17,15,18,20) 115.5077 calculate D2E/DX2 analytically ! ! D82 D(19,15,18,20) -1.4813 calculate D2E/DX2 analytically ! ! D83 D(16,15,19,22) 117.8973 calculate D2E/DX2 analytically ! ! D84 D(17,15,19,22) -115.3276 calculate D2E/DX2 analytically ! ! D85 D(18,15,19,22) 1.6262 calculate D2E/DX2 analytically ! ! D86 D(15,18,20,4) -113.1648 calculate D2E/DX2 analytically ! ! D87 D(15,18,20,21) 159.519 calculate D2E/DX2 analytically ! ! D88 D(15,18,20,22) 0.7896 calculate D2E/DX2 analytically ! ! D89 D(15,19,22,3) 113.2438 calculate D2E/DX2 analytically ! ! D90 D(15,19,22,20) -1.1817 calculate D2E/DX2 analytically ! ! D91 D(15,19,22,23) -158.1336 calculate D2E/DX2 analytically ! ! D92 D(4,20,22,3) -0.001 calculate D2E/DX2 analytically ! ! D93 D(4,20,22,19) 110.6604 calculate D2E/DX2 analytically ! ! D94 D(4,20,22,23) -99.5376 calculate D2E/DX2 analytically ! ! D95 D(18,20,22,3) -110.4143 calculate D2E/DX2 analytically ! ! D96 D(18,20,22,19) 0.2471 calculate D2E/DX2 analytically ! ! D97 D(18,20,22,23) 150.0491 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,3) 97.5443 calculate D2E/DX2 analytically ! ! D99 D(21,20,22,19) -151.7943 calculate D2E/DX2 analytically ! ! D100 D(21,20,22,23) -1.9923 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030770 -0.693247 -0.706025 2 6 0 -2.015518 0.730804 -0.691329 3 6 0 -1.103463 1.360396 0.123414 4 6 0 -1.137711 -1.360796 0.097130 5 1 0 -2.613357 -1.208750 -1.463157 6 1 0 -2.587133 1.275047 -1.436144 7 1 0 -0.925343 2.433572 0.045563 8 1 0 -0.976041 -2.433580 -0.009730 9 6 0 -0.698525 -0.789053 1.419644 10 1 0 -1.395313 -1.166327 2.197870 11 1 0 0.299532 -1.187689 1.692598 12 6 0 -0.690132 0.751183 1.438670 13 1 0 0.306927 1.132321 1.737817 14 1 0 -1.396249 1.116743 2.214149 15 6 0 2.374745 -0.013537 0.347159 16 1 0 3.409124 -0.012043 -0.021680 17 1 0 2.253847 -0.030849 1.437704 18 8 0 1.692371 -1.167596 -0.214982 19 8 0 1.701417 1.162047 -0.178019 20 6 0 0.635364 -0.678142 -1.012009 21 1 0 0.311283 -1.409357 -1.725340 22 6 0 0.636974 0.705591 -0.988628 23 1 0 0.336638 1.456102 -1.693791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424208 0.000000 3 C 2.401107 1.375513 0.000000 4 C 1.374130 2.401459 2.721534 0.000000 5 H 1.085541 2.171405 3.376018 2.152939 0.000000 6 H 2.171818 1.085216 2.154247 3.376303 2.484082 7 H 3.400566 2.151955 1.090639 3.800656 4.288605 8 H 2.150823 3.399767 3.798449 1.090148 2.508677 9 C 2.510483 2.915586 2.542502 1.506259 3.486154 10 H 3.010019 3.511585 3.282206 2.125391 3.858568 11 H 3.380558 3.837080 3.305067 2.154333 4.294666 12 C 2.912629 2.508776 1.507276 2.541754 3.995088 13 H 3.843161 3.384630 2.155810 3.315790 4.924927 14 H 3.493722 2.995704 2.125150 3.269069 4.517947 15 C 4.580367 4.572407 3.746423 3.770274 5.439388 16 H 5.524927 5.516067 4.718907 4.744150 6.307158 17 H 4.836557 4.831188 3.864512 3.881825 5.787238 18 O 3.785222 4.192764 3.784434 2.853788 4.483183 19 O 4.201205 3.776912 2.827995 3.808030 5.088176 20 C 2.683677 3.019129 2.910042 2.200000 3.322539 21 H 2.652740 3.326180 3.618139 2.328806 2.943213 22 C 3.025470 2.669220 2.166686 2.932291 3.801911 23 H 3.346641 2.657748 2.320622 3.649112 3.982097 6 7 8 9 10 6 H 0.000000 7 H 2.509817 0.000000 8 H 4.287679 4.867730 0.000000 9 C 3.997859 3.510678 2.196496 0.000000 10 H 4.537268 4.220494 2.579771 1.110624 0.000000 11 H 4.918021 4.162520 2.465208 1.108843 1.768688 12 C 3.483906 2.196931 3.510316 1.540376 2.179566 13 H 4.297672 2.464846 4.173197 2.191768 2.897077 14 H 3.842903 2.580418 4.210345 2.179476 2.283128 15 C 5.427785 4.119452 4.148704 3.346138 4.355157 16 H 6.293839 4.977264 5.009357 4.421984 5.416769 17 H 5.779226 4.256604 4.277892 3.048229 3.896605 18 O 5.076603 4.459677 2.960619 2.920904 3.918628 19 O 4.470717 2.926881 4.486161 3.481241 4.544877 20 C 3.792008 3.638273 2.585102 2.775698 3.829530 21 H 3.961120 4.408338 2.376879 3.360865 4.285220 22 C 3.304454 2.548785 3.662575 3.133256 4.217587 23 H 2.940680 2.360804 4.437208 3.975646 5.002181 11 12 13 14 15 11 H 0.000000 12 C 2.191606 0.000000 13 H 2.320462 1.108549 0.000000 14 H 2.908281 1.110677 1.768599 0.000000 15 C 2.737763 3.342105 2.742771 4.357015 0.000000 16 H 3.740382 4.418035 3.745534 5.418920 1.098173 17 H 2.285300 3.046077 2.287691 3.904233 1.097362 18 O 2.362047 3.477441 3.320015 4.545157 1.453784 19 O 3.314476 2.915819 2.369792 3.914084 1.452990 20 C 2.772602 3.131411 3.308654 4.213924 2.305316 21 H 3.425139 3.960016 4.295766 4.981608 3.240593 22 C 3.299598 2.766779 2.779304 3.815865 2.306799 23 H 4.296352 3.370976 3.446977 4.288363 3.237159 16 17 18 19 20 16 H 0.000000 17 H 1.861403 0.000000 18 O 2.078439 2.082983 0.000000 19 O 2.078267 2.082964 2.329954 0.000000 20 C 3.019633 3.006588 1.411411 2.284361 0.000000 21 H 3.801521 3.959632 2.060833 3.307385 1.071702 22 C 3.022384 3.007276 2.284999 1.413675 1.383931 23 H 3.793623 3.961436 3.302829 2.060741 2.260323 21 22 23 21 H 0.000000 22 C 2.263145 0.000000 23 H 2.865745 1.072718 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 -2.030770 -0.693247 -0.706025 2 6 0 -2.015518 0.730804 -0.691329 3 6 0 -1.103463 1.360396 0.123414 4 6 0 -1.137711 -1.360796 0.097130 5 1 0 -2.613357 -1.208750 -1.463157 6 1 0 -2.587133 1.275047 -1.436144 7 1 0 -0.925343 2.433572 0.045563 8 1 0 -0.976041 -2.433580 -0.009730 9 6 0 -0.698525 -0.789053 1.419644 10 1 0 -1.395313 -1.166327 2.197870 11 1 0 0.299532 -1.187689 1.692598 12 6 0 -0.690132 0.751183 1.438670 13 1 0 0.306927 1.132321 1.737817 14 1 0 -1.396249 1.116743 2.214149 15 6 0 2.374745 -0.013537 0.347159 16 1 0 3.409124 -0.012043 -0.021680 17 1 0 2.253847 -0.030849 1.437704 18 8 0 1.692371 -1.167596 -0.214982 19 8 0 1.701417 1.162047 -0.178019 20 6 0 0.635364 -0.678142 -1.012009 21 1 0 0.311283 -1.409357 -1.725340 22 6 0 0.636974 0.705591 -0.988628 23 1 0 0.336638 1.456102 -1.693791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9010869 1.0947369 1.0181656 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.837599244881 -1.310046680091 -1.334194054289 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.808777066176 1.381019708359 -1.306422639040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.085242864567 2.570776115315 0.233218499646 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.149962349870 -2.571531517863 0.183548937969 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.938529150873 -2.284206139792 -2.764966180733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.888972840684 2.409489958496 -2.713919008705 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.748644788710 4.598784838229 0.086101430475 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.844450383014 -4.598799486202 -0.018387196591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.320021058069 -1.491093852823 2.682738204876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -2.636759570813 -2.204038352829 4.153372214367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 0.566033315742 -2.244406772605 3.198546511752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -1.304160504732 1.419530366742 2.718692134281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.580007963865 2.139776752557 3.283998037755 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.638528233067 2.110338689428 4.184135066085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.487617615583 -0.025581164578 0.656035273248 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 6.442310643271 -0.022757968741 -0.040969423879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 38 - 38 4.259153504649 -0.058296096962 2.716866658836 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 39 - 42 3.198117574013 -2.206436579484 -0.406257264818 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.215212160493 2.195950677429 -0.336407317768 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 1.200663849497 -1.281502508630 -1.912420015334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 0.588239475742 -2.663298585655 -3.260420247431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 1.203706382153 1.333373902320 -1.868236328621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.636153634217 2.751634168009 -3.200801277665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2890770236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.673473010244E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=9.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.58D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.47D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.74D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=8.88D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.47D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17206 -1.08441 -1.06277 -0.97309 -0.94763 Alpha occ. eigenvalues -- -0.94697 -0.87352 -0.80653 -0.78660 -0.76339 Alpha occ. eigenvalues -- -0.65828 -0.64671 -0.62542 -0.59818 -0.57381 Alpha occ. eigenvalues -- -0.57101 -0.55773 -0.52614 -0.50608 -0.50171 Alpha occ. eigenvalues -- -0.49035 -0.48891 -0.47528 -0.46315 -0.43245 Alpha occ. eigenvalues -- -0.42513 -0.42231 -0.39385 -0.31068 -0.30280 Alpha virt. eigenvalues -- 0.01417 0.01712 0.05829 0.07812 0.08513 Alpha virt. eigenvalues -- 0.10793 0.15045 0.15313 0.15880 0.16843 Alpha virt. eigenvalues -- 0.17724 0.17811 0.18365 0.18463 0.19780 Alpha virt. eigenvalues -- 0.20390 0.20807 0.20864 0.21571 0.21758 Alpha virt. eigenvalues -- 0.22337 0.23073 0.23421 0.23753 0.23967 Alpha virt. eigenvalues -- 0.24079 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17206 -1.08441 -1.06277 -0.97309 -0.94763 1 1 C 1S 0.04991 0.35117 -0.02023 0.11557 0.43639 2 1PX 0.02392 0.09084 -0.01007 0.01310 0.05779 3 1PY 0.00785 0.05659 0.01142 0.02853 -0.07892 4 1PZ 0.01362 0.07682 -0.00498 -0.03845 0.03720 5 2 C 1S 0.05019 0.35183 0.01238 0.12462 0.05442 6 1PX 0.02409 0.09037 0.00880 0.01627 -0.06952 7 1PY -0.00842 -0.05960 0.01264 -0.02166 -0.18793 8 1PZ 0.01353 0.07575 0.00367 -0.03660 -0.06777 9 3 C 1S 0.07531 0.35381 0.04316 -0.00984 -0.32170 10 1PX 0.01777 -0.03735 0.01518 -0.01695 -0.05506 11 1PY -0.02557 -0.10873 0.00357 0.00642 -0.03185 12 1PZ 0.00025 0.00229 -0.00305 -0.12659 -0.09011 13 4 C 1S 0.07372 0.35113 -0.04928 -0.02876 0.38950 14 1PX 0.01743 -0.03464 -0.01324 -0.01819 -0.10731 15 1PY 0.02515 0.10984 0.00108 -0.00278 0.01094 16 1PZ 0.00101 0.00448 0.00289 -0.12526 -0.09739 17 5 H 1S 0.01267 0.10530 -0.00801 0.05639 0.19144 18 6 H 1S 0.01277 0.10556 0.00559 0.06033 0.01988 19 7 H 1S 0.02732 0.11374 0.02524 0.00353 -0.16712 20 8 H 1S 0.02653 0.11236 -0.02661 -0.00550 0.17116 21 9 C 1S 0.08030 0.32238 -0.02880 -0.30075 -0.01113 22 1PX 0.01132 -0.03662 -0.00404 -0.00438 -0.04510 23 1PY 0.01324 0.05077 0.01467 -0.05103 -0.13915 24 1PZ -0.02320 -0.07797 0.01146 -0.03502 -0.09113 25 10 H 1S 0.02483 0.12484 -0.01053 -0.13810 0.00024 26 11 H 1S 0.04764 0.11205 -0.02233 -0.13927 -0.00984 27 12 C 1S 0.08066 0.32368 0.02237 -0.29235 -0.36840 28 1PX 0.01129 -0.03675 0.00537 -0.00470 0.00182 29 1PY -0.01255 -0.04762 0.01607 0.05702 -0.07290 30 1PZ -0.02385 -0.07996 -0.00979 -0.03702 0.03165 31 13 H 1S 0.04742 0.11258 0.02019 -0.13577 -0.17057 32 14 H 1S 0.02496 0.12578 0.00789 -0.13413 -0.16789 33 15 C 1S 0.32964 -0.12079 0.00370 -0.35645 0.16632 34 1PX -0.15316 0.02429 -0.00001 -0.02323 0.01929 35 1PY 0.00171 0.00152 0.24953 -0.00025 0.05182 36 1PZ -0.11576 0.04033 0.00305 -0.04321 -0.00059 37 16 H 1S 0.10077 -0.04797 0.00132 -0.15956 0.08203 38 17 H 1S 0.10676 -0.02897 0.00117 -0.18458 0.06573 39 18 O 1S 0.47174 -0.15328 -0.62147 -0.05715 -0.03717 40 1PX -0.05579 -0.03582 0.05350 -0.16911 0.04314 41 1PY 0.21233 -0.05306 -0.08767 -0.04408 0.01193 42 1PZ -0.03190 -0.00523 0.03562 -0.15834 0.03758 43 19 O 1S 0.46701 -0.14083 0.62652 -0.06021 0.10668 44 1PX -0.05673 -0.03732 -0.05293 -0.17032 0.12647 45 1PY -0.21006 0.05184 -0.08957 0.05129 -0.04888 46 1PZ -0.03774 -0.00478 -0.03748 -0.15732 0.07202 47 20 C 1S 0.29665 0.07733 -0.15683 0.37630 -0.06306 48 1PX 0.13067 -0.09799 -0.11215 -0.00680 -0.04592 49 1PY 0.06966 0.01986 0.11612 0.08763 -0.07032 50 1PZ 0.10790 -0.00944 -0.08337 -0.04717 -0.00169 51 21 H 1S 0.07248 0.05364 -0.06678 0.16310 0.01367 52 22 C 1S 0.29542 0.08263 0.15785 0.37915 -0.18562 53 1PX 0.12913 -0.09667 0.11507 -0.00826 0.03086 54 1PY -0.07453 -0.01551 0.11115 -0.08397 -0.01955 55 1PZ 0.10413 -0.00753 0.08671 -0.05076 0.00054 56 23 H 1S 0.07257 0.05525 0.06648 0.16618 -0.10187 6 7 8 9 10 O O O O O Eigenvalues -- -0.94697 -0.87352 -0.80653 -0.78660 -0.76339 1 1 C 1S 0.14872 -0.07253 0.01485 -0.29245 -0.20301 2 1PX -0.05430 0.02139 0.00658 -0.01588 0.16973 3 1PY 0.17617 -0.01412 -0.00303 0.19588 -0.22919 4 1PZ -0.05631 -0.01205 -0.03014 0.01146 0.15192 5 2 C 1S 0.45287 -0.07348 -0.00880 0.29753 -0.20051 6 1PX 0.04494 0.02162 -0.01095 0.01820 0.17454 7 1PY 0.03718 0.01313 -0.01045 0.19126 0.22378 8 1PZ 0.02528 -0.01259 0.02719 -0.01028 0.15691 9 3 C 1S 0.32594 -0.03069 0.05544 0.05806 0.36107 10 1PX -0.12236 0.03785 -0.02140 -0.17804 0.03064 11 1PY -0.01281 -0.00093 -0.00761 -0.00776 0.14121 12 1PZ -0.11497 -0.01545 0.11102 -0.24032 -0.01028 13 4 C 1S -0.24197 -0.02719 -0.06711 -0.06276 0.35944 14 1PX -0.07955 0.03710 0.01725 0.17780 0.03099 15 1PY 0.03741 -0.00062 0.00061 -0.01427 -0.14161 16 1PZ -0.11047 -0.01279 -0.10910 0.24028 -0.01398 17 5 H 1S 0.06125 -0.03196 0.01753 -0.18618 -0.14607 18 6 H 1S 0.19775 -0.03232 -0.01429 0.18915 -0.14449 19 7 H 1S 0.13762 -0.01187 0.00991 0.01222 0.25235 20 8 H 1S -0.13243 -0.00962 -0.01915 -0.01600 0.25223 21 9 C 1S -0.37369 -0.01965 -0.16882 0.31923 -0.15172 22 1PX -0.00587 0.02547 0.01318 0.02571 -0.04378 23 1PY 0.04421 -0.00026 0.09675 -0.17309 -0.15076 24 1PZ 0.01471 -0.00044 -0.00366 0.02865 -0.18881 25 10 H 1S -0.16944 -0.01768 -0.09957 0.17798 -0.10050 26 11 H 1S -0.17351 0.00973 -0.09005 0.19361 -0.08505 27 12 C 1S -0.08587 -0.02436 0.17397 -0.31776 -0.15190 28 1PX -0.04277 0.02577 -0.01146 -0.02730 -0.04086 29 1PY 0.12845 -0.00278 0.09200 -0.17351 0.15573 30 1PZ -0.08184 0.00012 0.01058 -0.03134 -0.18538 31 13 H 1S -0.04428 0.00719 0.09267 -0.19319 -0.08600 32 14 H 1S -0.03321 -0.02032 0.10260 -0.17663 -0.09978 33 15 C 1S 0.22183 0.43922 0.00111 -0.00046 0.04512 34 1PX 0.02547 0.10052 0.00135 0.00036 0.02797 35 1PY -0.04177 -0.00305 0.27506 0.10277 0.00516 36 1PZ 0.00015 0.07930 0.00475 0.00148 0.01740 37 16 H 1S 0.10912 0.23376 0.00054 -0.00022 0.03373 38 17 H 1S 0.08978 0.23488 0.00074 -0.00029 0.02296 39 18 O 1S 0.10012 -0.37270 -0.11281 -0.04715 0.03219 40 1PX 0.14596 0.09862 -0.28363 -0.11822 0.00985 41 1PY 0.05097 0.16681 -0.05576 -0.02299 -0.03599 42 1PZ 0.09029 0.07631 -0.24405 -0.06953 0.02437 43 19 O 1S -0.01522 -0.37547 0.10854 0.04955 0.03484 44 1PX 0.07840 0.09679 0.28246 0.11879 0.02113 45 1PY -0.02660 -0.16907 -0.06718 -0.02475 0.03253 46 1PZ 0.06040 0.06976 0.24123 0.06890 0.03583 47 20 C 1S -0.21531 0.25244 0.33659 0.09601 -0.03106 48 1PX 0.01942 -0.11479 0.02023 0.01985 -0.05724 49 1PY 0.00157 0.21962 -0.23163 -0.06808 -0.08337 50 1PZ 0.00253 -0.10683 -0.03636 0.00812 0.02012 51 21 H 1S -0.10633 0.09753 0.25345 0.05658 0.02901 52 22 C 1S -0.11640 0.25279 -0.33312 -0.09719 -0.04153 53 1PX -0.04304 -0.11515 -0.02302 -0.02162 -0.06034 54 1PY 0.07094 -0.21508 -0.23494 -0.06610 0.07562 55 1PZ 0.00268 -0.11443 0.02899 -0.01086 0.02419 56 23 H 1S -0.01362 0.09795 -0.25253 -0.05623 0.02027 11 12 13 14 15 O O O O O Eigenvalues -- -0.65828 -0.64671 -0.62542 -0.59818 -0.57381 1 1 C 1S 0.01762 0.02735 -0.03528 0.23042 -0.01824 2 1PX -0.06934 -0.04972 0.19212 -0.12922 0.04177 3 1PY -0.05467 -0.02229 0.19051 -0.12371 -0.06965 4 1PZ -0.13969 -0.14415 0.17317 -0.10814 -0.03814 5 2 C 1S 0.01432 0.02198 -0.04076 -0.23029 -0.02233 6 1PX -0.06782 -0.04731 0.19010 0.12548 0.04720 7 1PY 0.05729 0.02319 -0.20126 -0.12869 0.06685 8 1PZ -0.13817 -0.14163 0.17033 0.10557 -0.03353 9 3 C 1S -0.03602 -0.00928 -0.05267 0.21704 -0.00702 10 1PX 0.04097 0.10866 0.02488 0.13985 -0.01066 11 1PY 0.13272 0.09838 -0.29780 0.17512 0.02815 12 1PZ -0.04776 -0.05750 -0.01244 0.00185 -0.06966 13 4 C 1S -0.03679 -0.01450 -0.05709 -0.21616 -0.01073 14 1PX 0.03596 0.10171 0.02698 -0.13653 -0.01278 15 1PY -0.12933 -0.09692 0.30144 0.17795 -0.02671 16 1PZ -0.05049 -0.06107 -0.00549 0.00262 -0.06969 17 5 H 1S 0.11084 0.10094 -0.22213 0.25270 0.01578 18 6 H 1S 0.10836 0.09566 -0.22706 -0.25235 0.00982 19 7 H 1S 0.07944 0.07349 -0.21204 0.24473 0.01573 20 8 H 1S 0.07660 0.06939 -0.21701 -0.24481 0.01416 21 9 C 1S 0.03336 -0.02973 -0.01604 0.16919 0.00877 22 1PX 0.04976 0.22779 0.00746 0.01004 -0.00469 23 1PY -0.03336 -0.05781 0.14739 -0.06539 0.01479 24 1PZ 0.12607 0.00336 -0.15409 0.17369 0.08805 25 10 H 1S 0.06007 -0.09005 -0.11799 0.17235 0.04573 26 11 H 1S 0.07245 0.15924 -0.05367 0.12772 0.00948 27 12 C 1S 0.03296 -0.03401 -0.01961 -0.16787 0.00746 28 1PX 0.05022 0.22855 0.00522 -0.00751 -0.00589 29 1PY 0.02972 0.05336 -0.14497 -0.06346 -0.01746 30 1PZ 0.12724 0.00188 -0.16030 -0.17552 0.08489 31 13 H 1S 0.07350 0.15543 -0.05821 -0.12858 0.00842 32 14 H 1S 0.05876 -0.09551 -0.11982 -0.17237 0.04347 33 15 C 1S 0.10214 0.00275 0.02723 0.00068 -0.14251 34 1PX 0.29051 -0.26692 0.04395 0.00538 -0.31373 35 1PY -0.00235 -0.00498 -0.00551 0.15910 0.00595 36 1PZ 0.10912 0.40839 0.21824 -0.00543 -0.14993 37 16 H 1S 0.20987 -0.24491 -0.00194 0.00514 -0.25392 38 17 H 1S 0.11539 0.29453 0.15461 -0.00545 -0.16186 39 18 O 1S 0.14750 -0.01328 0.12024 0.02366 0.15651 40 1PX 0.07367 -0.24135 -0.01775 -0.13271 0.32124 41 1PY -0.28662 -0.02940 -0.19822 -0.03754 -0.01299 42 1PZ -0.06625 0.24266 0.10828 -0.11964 0.29005 43 19 O 1S 0.14710 -0.01339 0.12034 -0.02979 0.15413 44 1PX 0.07643 -0.24024 -0.01976 0.13362 0.32543 45 1PY 0.28678 0.02304 0.19430 -0.04865 -0.00177 46 1PZ -0.05704 0.24438 0.11027 0.10795 0.29051 47 20 C 1S 0.07767 0.00458 0.03914 -0.04285 0.02158 48 1PX -0.08306 -0.09657 -0.14550 0.10935 -0.24887 49 1PY -0.26285 -0.03100 -0.08320 0.02824 0.19222 50 1PZ -0.22927 0.16040 -0.03018 0.06801 -0.20437 51 21 H 1S 0.26909 -0.02230 0.09152 -0.09719 0.06846 52 22 C 1S 0.07769 0.00433 0.03964 0.03971 0.02238 53 1PX -0.07998 -0.09673 -0.14166 -0.10408 -0.25105 54 1PY 0.27006 0.02565 0.08380 0.03302 -0.18419 55 1PZ -0.22219 0.16311 -0.02502 -0.06146 -0.21207 56 23 H 1S 0.26961 -0.02591 0.08783 0.09201 0.06943 16 17 18 19 20 O O O O O Eigenvalues -- -0.57101 -0.55773 -0.52614 -0.50608 -0.50171 1 1 C 1S -0.05520 -0.00112 -0.00424 0.01819 0.00825 2 1PX 0.03777 0.01622 -0.23414 0.18112 0.00848 3 1PY 0.02327 0.11262 0.28426 0.02846 0.13995 4 1PZ 0.08701 -0.12256 -0.08225 0.25427 0.01866 5 2 C 1S 0.05506 0.00356 -0.00618 -0.01764 0.00951 6 1PX -0.03318 0.01073 -0.23776 -0.18418 0.02502 7 1PY 0.02740 -0.10830 -0.27879 0.02185 -0.14379 8 1PZ -0.08088 -0.12766 -0.08460 -0.25186 0.04699 9 3 C 1S -0.12165 0.01723 0.01706 -0.08144 -0.00183 10 1PX 0.01591 0.20302 0.15816 0.15974 0.01833 11 1PY -0.06165 -0.02438 0.03795 0.39184 -0.02365 12 1PZ -0.05318 0.02117 0.35656 -0.04900 0.03415 13 4 C 1S 0.11989 0.02218 0.01676 0.08168 -0.01067 14 1PX -0.02192 0.20525 0.15872 -0.14499 0.04147 15 1PY -0.05858 0.01113 -0.05084 0.39459 -0.01871 16 1PZ 0.04632 0.01908 0.35686 0.06625 0.02570 17 5 H 1S -0.09373 0.01615 0.03601 -0.20377 -0.05715 18 6 H 1S 0.08995 0.02170 0.03161 0.19870 -0.08140 19 7 H 1S -0.09551 0.01535 0.03992 0.27149 -0.01078 20 8 H 1S 0.09175 0.02491 0.04042 -0.27106 0.01833 21 9 C 1S -0.07341 0.02794 -0.00706 0.03581 -0.00238 22 1PX -0.04834 0.37523 -0.20298 -0.18730 0.04160 23 1PY 0.03064 0.01342 -0.26444 0.01515 -0.03682 24 1PZ -0.09789 -0.21999 -0.22488 -0.12837 -0.01771 25 10 H 1S -0.06874 -0.26347 0.03922 0.03355 -0.02235 26 11 H 1S -0.08947 0.18836 -0.10305 -0.13735 0.03212 27 12 C 1S 0.07277 0.03299 -0.00682 -0.03496 0.00203 28 1PX 0.04149 0.37707 -0.19850 0.18921 0.01422 29 1PY 0.02269 -0.01065 0.27198 0.01043 0.03604 30 1PZ 0.10501 -0.21339 -0.21960 0.12208 -0.02700 31 13 H 1S 0.08665 0.19061 -0.10388 0.13827 0.01262 32 14 H 1S 0.07233 -0.25967 0.04131 -0.04017 -0.01284 33 15 C 1S 0.00075 -0.04397 -0.00848 0.00364 0.06793 34 1PX -0.00154 0.14883 -0.01355 -0.02323 -0.36563 35 1PY 0.33416 0.00928 0.00197 -0.04283 0.00513 36 1PZ 0.01522 -0.32387 0.06779 -0.00956 -0.11116 37 16 H 1S -0.00390 0.15586 -0.03109 -0.01282 -0.20730 38 17 H 1S 0.00739 -0.24736 0.03309 -0.00287 -0.01425 39 18 O 1S 0.08401 0.00545 0.04690 -0.03173 -0.13153 40 1PX -0.27972 0.12259 0.03582 0.06556 0.00558 41 1PY -0.12111 0.01298 -0.07115 0.10721 0.29980 42 1PZ -0.16457 -0.05910 0.07032 -0.09159 -0.03674 43 19 O 1S -0.08361 0.00246 0.04406 0.01615 -0.13414 44 1PX 0.27256 0.12853 0.03880 -0.06068 0.01536 45 1PY -0.12399 -0.01696 0.06354 0.06732 -0.30849 46 1PZ 0.16394 -0.05479 0.07478 0.09275 -0.06423 47 20 C 1S -0.18831 -0.03892 0.03470 0.03713 -0.06267 48 1PX 0.18333 -0.05687 -0.03700 0.02054 0.05121 49 1PY 0.11646 0.02217 0.07338 -0.02977 -0.39828 50 1PZ 0.24136 0.04179 -0.04227 -0.03969 -0.17484 51 21 H 1S -0.30950 -0.03521 0.00396 0.03587 0.24110 52 22 C 1S 0.18942 -0.03288 0.03734 -0.04376 -0.05858 53 1PX -0.17832 -0.06276 -0.03825 -0.01801 0.06010 54 1PY 0.12593 -0.01996 -0.07039 0.01583 0.40411 55 1PZ -0.24091 0.03679 -0.04652 0.01923 -0.17049 56 23 H 1S 0.31046 -0.02876 0.00767 -0.00702 0.24564 21 22 23 24 25 O O O O O Eigenvalues -- -0.49035 -0.48891 -0.47528 -0.46315 -0.43245 1 1 C 1S -0.05697 0.01234 -0.03542 -0.02797 0.03672 2 1PX -0.14183 -0.01061 -0.09836 0.14118 -0.10232 3 1PY -0.28094 -0.01180 0.00200 0.12549 0.00264 4 1PZ -0.17359 -0.03076 -0.02418 -0.18366 -0.12557 5 2 C 1S -0.05656 -0.01446 0.03350 -0.02940 -0.03745 6 1PX -0.13503 0.00194 0.10427 0.13747 0.11360 7 1PY 0.28762 0.00040 -0.00917 -0.12501 -0.00990 8 1PZ -0.16620 0.02607 0.01256 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-0.256978 10 H 0.138099 11 H 0.143353 12 C -0.258043 13 H 0.143151 14 H 0.138230 15 C 0.207598 16 H 0.127867 17 H 0.124399 18 O -0.421181 19 O -0.423978 20 C 0.001185 21 H 0.183133 22 C 0.002402 23 H 0.182352 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058873 2 C -0.064979 3 C 0.049384 4 C 0.042878 9 C 0.024474 12 C 0.023338 15 C 0.459865 18 O -0.421181 19 O -0.423978 20 C 0.184318 22 C 0.184754 APT charges: 1 1 C -0.200533 2 C -0.207107 3 C -0.080938 4 C -0.087610 5 H 0.141660 6 H 0.142128 7 H 0.130322 8 H 0.130488 9 C -0.256978 10 H 0.138099 11 H 0.143353 12 C -0.258043 13 H 0.143151 14 H 0.138230 15 C 0.207598 16 H 0.127867 17 H 0.124399 18 O -0.421181 19 O -0.423978 20 C 0.001185 21 H 0.183133 22 C 0.002402 23 H 0.182352 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058873 2 C -0.064979 3 C 0.049384 4 C 0.042878 9 C 0.024474 12 C 0.023338 15 C 0.459865 18 O -0.421181 19 O -0.423978 20 C 0.184318 22 C 0.184754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1726 Y= -0.0130 Z= 0.2506 Tot= 0.3046 N-N= 3.832890770236D+02 E-N=-6.902616991890D+02 KE=-3.755596964867D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172062 -1.026495 2 O -1.084415 -1.115805 3 O -1.062775 -0.869066 4 O -0.973095 -0.971905 5 O -0.947635 -0.979577 6 O -0.946969 -0.973609 7 O -0.873520 -0.803723 8 O -0.806531 -0.746498 9 O -0.786599 -0.808886 10 O -0.763390 -0.793096 11 O -0.658284 -0.624150 12 O -0.646705 -0.614612 13 O -0.625424 -0.622070 14 O -0.598181 -0.641730 15 O -0.573812 -0.471747 16 O -0.571007 -0.540358 17 O -0.557728 -0.580281 18 O -0.526139 -0.500655 19 O -0.506076 -0.528771 20 O -0.501713 -0.458548 21 O -0.490349 -0.517908 22 O -0.488914 -0.342954 23 O -0.475280 -0.410824 24 O -0.463153 -0.467540 25 O -0.432454 -0.424910 26 O -0.425130 -0.431437 27 O -0.422310 -0.444588 28 O -0.393846 -0.393266 29 O -0.310678 -0.375661 30 O -0.302803 -0.297317 31 V 0.014169 -0.292174 32 V 0.017122 -0.288835 33 V 0.058285 -0.187397 34 V 0.078116 -0.151992 35 V 0.085133 -0.259265 36 V 0.107926 -0.134127 37 V 0.150447 -0.219233 38 V 0.153128 -0.230054 39 V 0.158801 -0.122290 40 V 0.168430 -0.194544 41 V 0.177243 -0.273209 42 V 0.178109 -0.223610 43 V 0.183645 -0.190138 44 V 0.184625 -0.245970 45 V 0.197796 -0.245923 46 V 0.203901 -0.249177 47 V 0.208066 -0.256420 48 V 0.208637 -0.240147 49 V 0.215705 -0.267179 50 V 0.217578 -0.265904 51 V 0.223367 -0.252714 52 V 0.230726 -0.265541 53 V 0.234212 -0.247836 54 V 0.237535 -0.267423 55 V 0.239675 -0.207999 56 V 0.240787 -0.246215 Total kinetic energy from orbitals=-3.755596964867D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.104 -0.527 83.126 15.357 0.272 46.040 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 -0.000024263 0.000140625 -0.000014901 2 6 -0.000016856 -0.000143290 -0.000017123 3 6 -0.012840264 0.004850751 0.008266642 4 6 -0.012174228 -0.004708393 0.007671639 5 1 0.000009241 -0.000017433 0.000013807 6 1 0.000006926 0.000018748 0.000009946 7 1 -0.000005047 -0.000011632 -0.000011783 8 1 0.000001290 0.000021141 -0.000013788 9 6 0.000013776 0.000015719 -0.000024802 10 1 -0.000004534 0.000025663 -0.000010483 11 1 -0.000025046 -0.000009823 0.000008616 12 6 -0.000000129 -0.000009240 -0.000005972 13 1 0.000009245 -0.000037726 -0.000038461 14 1 -0.000000054 -0.000019612 -0.000002998 15 6 -0.000071078 -0.000002700 -0.000010021 16 1 0.000008927 0.000005026 0.000019808 17 1 0.000032402 0.000010909 0.000015605 18 8 -0.000000533 0.000036764 0.000010256 19 8 0.000002843 -0.000017846 -0.000034137 20 6 0.012180223 0.004666947 -0.007622819 21 1 0.000007528 0.000006672 -0.000008644 22 6 0.012910814 -0.004815518 -0.008208706 23 1 -0.000021183 -0.000005751 0.000008318 ------------------------------------------------------------------- Cartesian Forces: Max 0.012910814 RMS 0.003752375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013486180 RMS 0.001401715 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 --- -0.04680 0.00148 0.00162 0.00168 0.00427 Eigenvalues --- 0.00667 0.00940 0.01019 0.01159 0.01374 Eigenvalues --- 0.01538 0.01610 0.01715 0.01839 0.01985 Eigenvalues --- 0.02211 0.02275 0.02444 0.02909 0.02954 Eigenvalues --- 0.03087 0.03468 0.03849 0.03943 0.04395 Eigenvalues --- 0.04514 0.04725 0.05004 0.05216 0.05400 Eigenvalues --- 0.05775 0.05844 0.06426 0.07540 0.09359 Eigenvalues --- 0.10106 0.10239 0.10556 0.12777 0.15603 Eigenvalues --- 0.18424 0.20085 0.22167 0.22735 0.23170 Eigenvalues --- 0.23566 0.24228 0.24968 0.26094 0.26339 Eigenvalues --- 0.26456 0.26615 0.27662 0.28271 0.29205 Eigenvalues --- 0.30055 0.32628 0.32732 0.35382 0.39827 Eigenvalues --- 0.50675 0.52120 0.60222 Eigenvectors required to have negative eigenvalues: R12 R8 D97 D91 D99 1 -0.54629 -0.50242 -0.22450 0.18457 0.18174 D94 R9 D98 D87 R1 1 -0.17683 -0.15043 0.14710 -0.14184 -0.12046 RFO step: Lambda0=5.111912309D-03 Lambda=-1.85434347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02003987 RMS(Int)= 0.00094154 Iteration 2 RMS(Cart)= 0.00075087 RMS(Int)= 0.00052083 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00052082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69136 0.00096 0.00000 -0.03546 -0.03503 2.65633 R2 2.59673 0.00058 0.00000 0.02958 0.02966 2.62639 R3 2.05138 -0.00001 0.00000 -0.00009 -0.00009 2.05128 R4 2.59934 0.00047 0.00000 0.03018 0.03050 2.62984 R5 2.05076 0.00000 0.00000 -0.00015 -0.00015 2.05061 R6 2.06101 -0.00001 0.00000 -0.00102 -0.00102 2.05999 R7 2.84834 0.00041 0.00000 0.00255 0.00242 2.85076 R8 4.09444 0.00997 0.00000 -0.10263 -0.10319 3.99126 R9 4.38534 0.00467 0.00000 0.05889 0.05889 4.44423 R10 2.06008 -0.00002 0.00000 -0.00130 -0.00130 2.05878 R11 2.84642 0.00005 0.00000 0.00213 0.00230 2.84872 R12 4.15740 0.01349 0.00000 -0.10713 -0.10746 4.04994 R13 2.09877 -0.00001 0.00000 -0.00135 -0.00135 2.09743 R14 2.09541 0.00087 0.00000 -0.00020 -0.00011 2.09530 R15 2.91089 0.00022 0.00000 0.00089 0.00071 2.91160 R16 4.31859 0.00128 0.00000 -0.02463 -0.02433 4.29426 R17 2.09485 0.00050 0.00000 -0.00016 -0.00010 2.09476 R18 2.09888 -0.00001 0.00000 -0.00146 -0.00146 2.09741 R19 4.32311 0.00112 0.00000 -0.02545 -0.02522 4.29788 R20 2.07525 0.00000 0.00000 0.00030 0.00030 2.07555 R21 2.07371 0.00100 0.00000 0.00091 0.00104 2.07476 R22 2.74725 -0.00048 0.00000 -0.00196 -0.00246 2.74479 R23 2.74575 -0.00050 0.00000 -0.00250 -0.00293 2.74282 R24 2.66718 -0.00074 0.00000 -0.00024 -0.00019 2.66699 R25 2.67146 -0.00037 0.00000 0.00110 0.00115 2.67261 R26 2.02522 0.00000 0.00000 0.00275 0.00275 2.02797 R27 2.61525 -0.00168 0.00000 0.03242 0.03248 2.64773 R28 2.02714 -0.00112 0.00000 0.00112 0.00165 2.02880 A1 2.06321 0.00027 0.00000 -0.00544 -0.00592 2.05729 A2 2.08033 -0.00008 0.00000 0.01703 0.01728 2.09762 A3 2.12440 -0.00018 0.00000 -0.01027 -0.01008 2.11432 A4 2.06108 0.00017 0.00000 -0.00540 -0.00563 2.05545 A5 2.08143 -0.00006 0.00000 0.01718 0.01727 2.09870 A6 2.12496 -0.00008 0.00000 -0.01037 -0.01025 2.11471 A7 2.11343 0.00030 0.00000 -0.00844 -0.00882 2.10461 A8 2.11028 -0.00050 0.00000 -0.01677 -0.01788 2.09240 A9 1.66121 0.00058 0.00000 0.01864 0.01876 1.67997 A10 1.53732 0.00117 0.00000 0.01614 0.01707 1.55439 A11 1.99897 0.00030 0.00000 0.00298 0.00233 2.00130 A12 1.70071 -0.00030 0.00000 0.00975 0.00936 1.71007 A13 1.37166 0.00018 0.00000 0.01087 0.01113 1.38278 A14 1.67643 -0.00061 0.00000 0.03191 0.03262 1.70905 A15 2.12917 -0.00155 0.00000 0.03085 0.03004 2.15921 A16 2.11431 0.00020 0.00000 -0.00739 -0.00757 2.10674 A17 2.11564 -0.00034 0.00000 -0.01652 -0.01772 2.09792 A18 1.64926 0.00046 0.00000 0.01936 0.01954 1.66880 A19 2.00023 0.00023 0.00000 0.00364 0.00299 2.00322 A20 1.70764 -0.00023 0.00000 0.00515 0.00498 1.71262 A21 1.66080 -0.00053 0.00000 0.03390 0.03434 1.69514 A22 1.87902 -0.00018 0.00000 0.00608 0.00602 1.88504 A23 1.91996 0.00018 0.00000 -0.00333 -0.00303 1.91693 A24 1.97358 0.00026 0.00000 -0.00667 -0.00679 1.96678 A25 1.84428 0.00023 0.00000 0.00257 0.00261 1.84690 A26 1.91179 -0.00029 0.00000 0.00126 0.00131 1.91311 A27 1.93000 -0.00020 0.00000 0.00090 0.00066 1.93066 A28 2.16553 0.00029 0.00000 -0.01738 -0.01763 2.14789 A29 1.97346 0.00052 0.00000 -0.00661 -0.00691 1.96655 A30 1.92107 -0.00005 0.00000 -0.00333 -0.00315 1.91792 A31 1.87747 -0.00008 0.00000 0.00638 0.00649 1.88396 A32 1.93052 -0.00032 0.00000 0.00032 0.00027 1.93079 A33 1.91162 -0.00031 0.00000 0.00136 0.00142 1.91304 A34 1.84444 0.00024 0.00000 0.00272 0.00272 1.84716 A35 2.15944 0.00055 0.00000 -0.01623 -0.01651 2.14293 A36 2.02369 0.00024 0.00000 -0.00190 -0.00183 2.02186 A37 1.88948 -0.00039 0.00000 -0.00166 -0.00168 1.88781 A38 1.89019 0.00025 0.00000 -0.00122 -0.00129 1.88890 A39 1.89656 0.00028 0.00000 0.00178 0.00183 1.89839 A40 1.89749 -0.00070 0.00000 0.00102 0.00118 1.89867 A41 1.85980 0.00034 0.00000 0.00233 0.00211 1.86191 A42 1.06439 -0.00042 0.00000 0.00766 0.00745 1.07185 A43 1.78549 0.00159 0.00000 0.01936 0.01946 1.80495 A44 1.78863 0.00139 0.00000 0.01795 0.01804 1.80666 A45 1.86982 -0.00058 0.00000 0.00479 0.00499 1.87481 A46 1.87019 -0.00049 0.00000 0.00503 0.00517 1.87536 A47 1.78367 -0.00051 0.00000 0.00493 0.00477 1.78844 A48 1.45065 0.00100 0.00000 0.08520 0.08673 1.53737 A49 1.87829 -0.00158 0.00000 -0.00012 -0.00010 1.87820 A50 1.94521 -0.00003 0.00000 -0.00229 -0.00492 1.94029 A51 1.91381 0.00057 0.00000 -0.00588 -0.00615 1.90765 A52 2.33754 -0.00006 0.00000 -0.03450 -0.03714 2.30040 A53 1.78539 -0.00079 0.00000 0.00554 0.00537 1.79076 A54 1.88589 0.00080 0.00000 0.00006 -0.00026 1.88563 A55 1.91071 0.00016 0.00000 -0.00703 -0.00721 1.90350 A56 1.94104 -0.00011 0.00000 -0.00473 -0.00743 1.93361 A57 2.32967 0.00087 0.00000 -0.03154 -0.03343 2.29624 D1 0.00391 -0.00020 0.00000 0.00030 0.00013 0.00404 D2 2.95936 -0.00005 0.00000 0.00741 0.00735 2.96671 D3 -2.95424 -0.00020 0.00000 -0.00644 -0.00662 -2.96086 D4 0.00120 -0.00005 0.00000 0.00067 0.00060 0.00181 D5 -2.93977 0.00001 0.00000 -0.00786 -0.00762 -2.94739 D6 0.56438 -0.00034 0.00000 0.05831 0.05811 0.62250 D7 -1.16008 0.00006 0.00000 0.00900 0.00898 -1.15110 D8 0.01350 0.00002 0.00000 0.00209 0.00223 0.01573 D9 -2.76552 -0.00032 0.00000 0.06825 0.06796 -2.69757 D10 1.79319 0.00008 0.00000 0.01894 0.01882 1.81202 D11 2.95059 0.00028 0.00000 0.01062 0.01043 2.96102 D12 -0.57769 0.00065 0.00000 -0.05698 -0.05666 -0.63435 D13 1.17172 0.00019 0.00000 -0.01095 -0.01051 1.16122 D14 1.63386 -0.00061 0.00000 -0.01405 -0.01480 1.61906 D15 0.00005 0.00012 0.00000 0.00022 0.00004 0.00009 D16 2.75495 0.00050 0.00000 -0.06739 -0.06706 2.68789 D17 -1.77882 0.00004 0.00000 -0.02136 -0.02090 -1.79972 D18 -1.31669 -0.00077 0.00000 -0.02446 -0.02519 -1.34188 D19 0.55733 -0.00031 0.00000 0.05226 0.05199 0.60932 D20 2.72610 -0.00039 0.00000 0.04530 0.04495 2.77106 D21 -1.55562 -0.00019 0.00000 0.05030 0.05010 -1.50552 D22 -2.94717 0.00005 0.00000 -0.01323 -0.01334 -2.96052 D23 -0.77840 -0.00003 0.00000 -0.02020 -0.02038 -0.79878 D24 1.22306 0.00018 0.00000 -0.01520 -0.01523 1.20783 D25 -1.18359 -0.00052 0.00000 0.01375 0.01377 -1.16982 D26 0.98518 -0.00060 0.00000 0.00678 0.00674 0.99192 D27 2.98665 -0.00039 0.00000 0.01178 0.01188 2.99853 D28 -1.34766 -0.00026 0.00000 0.01713 0.01714 -1.33052 D29 0.82111 -0.00034 0.00000 0.01016 0.01011 0.83122 D30 2.82258 -0.00014 0.00000 0.01516 0.01525 2.83783 D31 -3.03418 0.00041 0.00000 0.00782 0.00799 -3.02619 D32 -1.01896 0.00054 0.00000 0.00252 0.00227 -1.01669 D33 1.11398 0.00004 0.00000 0.01067 0.01098 1.12495 D34 3.12920 0.00017 0.00000 0.00537 0.00526 3.13446 D35 -0.90679 -0.00010 0.00000 -0.00041 -0.00020 -0.90699 D36 1.10844 0.00003 0.00000 -0.00571 -0.00592 1.10252 D37 1.58259 0.00023 0.00000 -0.05492 -0.05470 1.52788 D38 -2.69904 0.00049 0.00000 -0.05027 -0.04989 -2.74893 D39 -0.53172 0.00055 0.00000 -0.05650 -0.05621 -0.58793 D40 -1.21859 -0.00010 0.00000 0.00904 0.00909 -1.20950 D41 0.78297 0.00016 0.00000 0.01368 0.01391 0.79687 D42 2.95029 0.00023 0.00000 0.00746 0.00758 2.95787 D43 -2.98256 0.00037 0.00000 -0.01378 -0.01400 -2.99656 D44 -0.98100 0.00064 0.00000 -0.00914 -0.00918 -0.99018 D45 1.18632 0.00070 0.00000 -0.01536 -0.01550 1.17081 D46 3.03302 -0.00037 0.00000 -0.00637 -0.00645 3.02657 D47 -1.32095 -0.00019 0.00000 0.00686 0.00627 -1.31468 D48 1.01810 -0.00015 0.00000 -0.00198 -0.00169 1.01641 D49 -1.11550 -0.00011 0.00000 -0.00890 -0.00894 -1.12444 D50 0.81372 0.00007 0.00000 0.00433 0.00378 0.81750 D51 -3.13041 0.00011 0.00000 -0.00451 -0.00418 -3.13460 D52 0.90470 -0.00002 0.00000 0.00235 0.00224 0.90693 D53 2.83391 0.00016 0.00000 0.01558 0.01496 2.84887 D54 -1.11022 0.00020 0.00000 0.00673 0.00700 -1.10322 D55 1.76719 0.00021 0.00000 -0.04024 -0.04023 1.72697 D56 -2.49245 0.00020 0.00000 -0.03336 -0.03324 -2.52569 D57 -0.42516 -0.00011 0.00000 -0.02990 -0.02981 -0.45497 D58 -0.01496 -0.00023 0.00000 0.00245 0.00234 -0.01261 D59 -2.17855 -0.00030 0.00000 0.01147 0.01134 -2.16721 D60 2.07854 -0.00021 0.00000 0.00717 0.00703 2.08557 D61 -2.11062 0.00004 0.00000 -0.00177 -0.00175 -2.11237 D62 2.00897 -0.00003 0.00000 0.00725 0.00725 2.01622 D63 -0.01712 0.00005 0.00000 0.00295 0.00293 -0.01418 D64 2.14687 0.00005 0.00000 -0.00616 -0.00609 2.14077 D65 -0.01673 -0.00002 0.00000 0.00286 0.00290 -0.01383 D66 -2.04282 0.00006 0.00000 -0.00144 -0.00141 -2.04423 D67 0.47319 0.00012 0.00000 0.03264 0.03267 0.50586 D68 -1.22998 -0.00058 0.00000 0.02109 0.02094 -1.20905 D69 -1.74302 -0.00014 0.00000 0.03602 0.03618 -1.70684 D70 0.45036 0.00026 0.00000 0.02533 0.02523 0.47559 D71 2.51781 -0.00014 0.00000 0.02870 0.02864 2.54646 D72 -0.48393 -0.00028 0.00000 -0.03069 -0.03070 -0.51463 D73 1.21396 0.00076 0.00000 -0.01673 -0.01654 1.19742 D74 -2.59474 -0.00031 0.00000 0.00638 0.00645 -2.58829 D75 2.59585 -0.00028 0.00000 -0.00652 -0.00655 2.58931 D76 -0.46277 -0.00043 0.00000 0.00426 0.00439 -0.45838 D77 -1.55536 -0.00040 0.00000 -0.00863 -0.00861 -1.56397 D78 1.55482 -0.00025 0.00000 0.00852 0.00851 1.56334 D79 0.46223 -0.00022 0.00000 -0.00437 -0.00448 0.45775 D80 -2.05564 -0.00030 0.00000 -0.02215 -0.02222 -2.07786 D81 2.01599 -0.00053 0.00000 -0.01986 -0.02003 1.99596 D82 -0.02585 -0.00003 0.00000 -0.02319 -0.02347 -0.04932 D83 2.05770 0.00010 0.00000 0.02188 0.02194 2.07964 D84 -2.01285 0.00010 0.00000 0.01937 0.01957 -1.99327 D85 0.02838 0.00025 0.00000 0.02321 0.02345 0.05183 D86 -1.97510 0.00160 0.00000 0.01472 0.01507 -1.96003 D87 2.78413 0.00072 0.00000 -0.07980 -0.08073 2.70340 D88 0.01378 -0.00021 0.00000 0.01467 0.01483 0.02862 D89 1.97648 0.00020 0.00000 -0.01468 -0.01527 1.96121 D90 -0.02062 -0.00038 0.00000 -0.01463 -0.01468 -0.03530 D91 -2.75995 -0.00231 0.00000 0.07326 0.07373 -2.68622 D92 -0.00002 -0.00030 0.00000 -0.00024 -0.00018 -0.00020 D93 1.93139 -0.00074 0.00000 0.00286 0.00247 1.93386 D94 -1.73726 0.00139 0.00000 -0.10103 -0.10005 -1.83731 D95 -1.92709 0.00082 0.00000 -0.00315 -0.00277 -1.92986 D96 0.00431 0.00038 0.00000 -0.00004 -0.00012 0.00419 D97 2.61885 0.00250 0.00000 -0.10393 -0.10264 2.51621 D98 1.70247 -0.00047 0.00000 0.10849 0.10725 1.80971 D99 -2.64931 -0.00092 0.00000 0.11159 0.10989 -2.53942 D100 -0.03477 0.00121 0.00000 0.00770 0.00737 -0.02740 Item Value Threshold Converged? Maximum Force 0.013486 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.095306 0.001800 NO RMS Displacement 0.020288 0.001200 NO Predicted change in Energy= 1.827178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032353 -0.684480 -0.699434 2 6 0 -2.018379 0.721045 -0.684796 3 6 0 -1.069493 1.351728 0.114296 4 6 0 -1.101725 -1.351785 0.088123 5 1 0 -2.635678 -1.216719 -1.428140 6 1 0 -2.611573 1.281061 -1.400351 7 1 0 -0.903906 2.426295 0.035540 8 1 0 -0.948144 -2.424853 -0.020797 9 6 0 -0.698393 -0.788560 1.426997 10 1 0 -1.413324 -1.166055 2.187441 11 1 0 0.293484 -1.188302 1.719903 12 6 0 -0.689440 0.752056 1.445346 13 1 0 0.302457 1.133056 1.761173 14 1 0 -1.410832 1.119723 2.204490 15 6 0 2.358969 -0.014705 0.347495 16 1 0 3.397170 -0.014070 -0.010941 17 1 0 2.228992 -0.031578 1.437559 18 8 0 1.684215 -1.168221 -0.221546 19 8 0 1.694391 1.160955 -0.184323 20 6 0 0.615712 -0.687156 -1.008103 21 1 0 0.352733 -1.389429 -1.775774 22 6 0 0.617542 0.713766 -0.984706 23 1 0 0.376242 1.439068 -1.738571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405671 0.000000 3 C 2.394869 1.391651 0.000000 4 C 1.389824 2.394636 2.703832 0.000000 5 H 1.085492 2.165306 3.380676 2.161090 0.000000 6 H 2.165671 1.085134 2.162675 3.380395 2.498051 7 H 3.389764 2.160743 1.090099 3.783621 4.291031 8 H 2.159850 3.388653 3.780944 1.089460 2.507583 9 C 2.512367 2.912205 2.538057 1.507475 3.476809 10 H 2.991514 3.489553 3.279540 2.130428 3.816955 11 H 3.393603 3.843552 3.299611 2.153146 4.300113 12 C 2.909833 2.510885 1.508555 2.537357 3.990093 13 H 3.848293 3.396880 2.154592 3.308362 4.932119 14 H 3.474797 2.979267 2.130551 3.268472 4.489456 15 C 4.563811 4.557206 3.698091 3.719068 5.435459 16 H 5.513908 5.506600 4.672490 4.694609 6.312691 17 H 4.811660 4.807389 3.813733 3.828525 5.769038 18 O 3.778261 4.182479 3.747778 2.809102 4.485498 19 O 4.190416 3.772088 2.786507 3.769132 5.094105 20 C 2.665995 3.004329 2.873455 2.143137 3.320904 21 H 2.709999 3.356562 3.620640 2.364525 3.013516 22 C 3.009720 2.652938 2.112082 2.893673 3.808785 23 H 3.374995 2.712970 2.351785 3.648295 4.027559 6 7 8 9 10 6 H 0.000000 7 H 2.507882 0.000000 8 H 4.289983 4.851677 0.000000 9 C 3.992178 3.509086 2.199076 0.000000 10 H 4.505155 4.218432 2.584043 1.109912 0.000000 11 H 4.926773 4.163668 2.469966 1.108786 1.769825 12 C 3.474540 2.199232 3.508455 1.540752 2.180336 13 H 4.302175 2.470949 4.171107 2.192256 2.900263 14 H 3.802984 2.582334 4.210701 2.180278 2.285843 15 C 5.425889 4.086827 4.108704 3.333413 4.352150 16 H 6.301810 4.945381 4.969278 4.409210 5.413022 17 H 5.762623 4.221593 4.236598 3.023693 3.887908 18 O 5.083538 4.436780 2.923822 2.922098 3.924025 19 O 4.475989 2.898374 4.457325 3.481720 4.549520 20 C 3.800408 3.618288 2.537718 2.768911 3.815473 21 H 4.007439 4.406785 2.417505 3.423982 4.344644 22 C 3.304810 2.507681 3.637501 3.131290 4.209591 23 H 3.011046 2.400181 4.431097 4.017211 5.040117 11 12 13 14 15 11 H 0.000000 12 C 2.192376 0.000000 13 H 2.321742 1.108498 0.000000 14 H 2.909725 1.109903 1.769764 0.000000 15 C 2.743549 3.329565 2.746832 4.352787 0.000000 16 H 3.742660 4.405462 3.746136 5.413917 1.098333 17 H 2.272426 3.021819 2.274343 3.893840 1.097915 18 O 2.388254 3.478539 3.337111 4.549687 1.452481 19 O 3.332810 2.916448 2.392323 3.917975 1.451438 20 C 2.792310 3.129563 3.328692 4.206239 2.308416 21 H 3.501959 4.005958 4.344589 5.024789 3.228486 22 C 3.322316 2.759496 2.795520 3.801325 2.310411 23 H 4.344071 3.427096 3.513872 4.340892 3.224335 16 17 18 19 20 16 H 0.000000 17 H 1.860940 0.000000 18 O 2.076207 2.083595 0.000000 19 O 2.076102 2.082890 2.329496 0.000000 20 C 3.030492 3.002285 1.411310 2.292962 0.000000 21 H 3.778206 3.961012 2.058495 3.291993 1.073156 22 C 3.033857 3.003277 2.293922 1.414282 1.401118 23 H 3.771249 3.960212 3.287874 2.056830 2.260919 21 22 23 21 H 0.000000 22 C 2.262596 0.000000 23 H 2.828839 1.073593 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 -2.029717 -0.687092 -0.702517 2 6 0 -2.016779 0.718470 -0.690623 3 6 0 -1.070111 1.351409 0.109316 4 6 0 -1.100356 -1.352174 0.088409 5 1 0 -2.631050 -1.221200 -1.431502 6 1 0 -2.608790 1.276646 -1.408590 7 1 0 -0.905118 2.425937 0.028805 8 1 0 -0.945769 -2.425343 -0.018053 9 6 0 -0.700386 -0.786020 1.427056 10 1 0 -1.416726 -1.162527 2.186663 11 1 0 0.291126 -1.184470 1.722940 12 6 0 -0.692573 0.754636 1.442383 13 1 0 0.298352 1.136971 1.759648 14 1 0 -1.415903 1.123282 2.199205 15 6 0 2.358802 -0.012100 0.352783 16 1 0 3.397791 -0.011426 -0.003360 17 1 0 2.226428 -0.026916 1.442588 18 8 0 1.686130 -1.167220 -0.215468 19 8 0 1.694561 1.162031 -0.182821 20 6 0 0.619024 -0.688474 -1.005332 21 1 0 0.358244 -1.392449 -1.772194 22 6 0 0.619803 0.712491 -0.984696 23 1 0 0.379652 1.436131 -1.740522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9041995 1.1031579 1.0276819 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7366046210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001043 0.000239 -0.000307 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554256887364E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9999 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 -0.002555810 0.004742243 -0.002643536 2 6 -0.002601507 -0.004554514 -0.002661665 3 6 0.005628547 0.000904461 0.000379427 4 6 0.005942833 -0.000962387 0.000338177 5 1 -0.000334922 -0.000002496 0.000225003 6 1 -0.000343807 0.000018210 0.000237680 7 1 -0.000210649 0.000181119 0.000119762 8 1 -0.000195525 -0.000172707 0.000092386 9 6 -0.000318772 -0.000130246 0.000346070 10 1 0.000037811 0.000016265 0.000092542 11 1 -0.000083385 0.000018502 0.000072780 12 6 -0.000314209 0.000093024 0.000390848 13 1 -0.000050657 -0.000016522 0.000043793 14 1 0.000037925 -0.000020471 0.000095593 15 6 0.000242916 0.000010657 0.000268554 16 1 0.000005159 0.000013648 0.000024885 17 1 -0.000064043 -0.000040564 -0.000209416 18 8 0.000687912 -0.000050444 0.000065809 19 8 0.000649850 0.000037503 -0.000012098 20 6 -0.003535541 -0.005621198 0.001747587 21 1 0.000251634 -0.000005199 -0.000570380 22 6 -0.003077256 0.005530861 0.002560663 23 1 0.000201497 0.000010255 -0.001004464 ------------------------------------------------------------------- Cartesian Forces: Max 0.005942833 RMS 0.001853088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004353853 RMS 0.000666291 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 --- -0.06939 0.00148 0.00163 0.00173 0.00433 Eigenvalues --- 0.00717 0.00941 0.01029 0.01164 0.01401 Eigenvalues --- 0.01552 0.01622 0.01727 0.01843 0.02014 Eigenvalues --- 0.02217 0.02278 0.02444 0.02917 0.03008 Eigenvalues --- 0.03084 0.03477 0.03893 0.03963 0.04431 Eigenvalues --- 0.04546 0.04726 0.04994 0.05228 0.05399 Eigenvalues --- 0.05780 0.06023 0.06445 0.07534 0.09351 Eigenvalues --- 0.10098 0.10237 0.10556 0.12772 0.15597 Eigenvalues --- 0.18421 0.20076 0.22151 0.22730 0.23158 Eigenvalues --- 0.23558 0.24223 0.24966 0.26089 0.26337 Eigenvalues --- 0.26451 0.26613 0.27661 0.28260 0.29198 Eigenvalues --- 0.30051 0.32624 0.32723 0.35215 0.39755 Eigenvalues --- 0.50671 0.52107 0.59951 Eigenvectors required to have negative eigenvalues: R12 R8 D97 D91 D99 1 -0.55267 -0.49564 -0.21726 0.18738 0.17502 D94 D87 D98 R1 R27 1 -0.16925 -0.14158 0.14096 -0.13614 0.13425 RFO step: Lambda0=4.645352798D-04 Lambda=-1.79169096D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00543405 RMS(Int)= 0.00003837 Iteration 2 RMS(Cart)= 0.00003281 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65633 -0.00263 0.00000 0.00155 0.00158 2.65791 R2 2.62639 0.00435 0.00000 -0.00021 -0.00020 2.62618 R3 2.05128 0.00004 0.00000 0.00001 0.00001 2.05130 R4 2.62984 0.00422 0.00000 -0.00147 -0.00145 2.62839 R5 2.05061 0.00004 0.00000 0.00023 0.00023 2.05083 R6 2.05999 0.00014 0.00000 -0.00052 -0.00052 2.05946 R7 2.85076 0.00041 0.00000 -0.00141 -0.00140 2.84936 R8 3.99126 -0.00228 0.00000 0.04729 0.04729 4.03855 R9 4.44423 -0.00045 0.00000 0.01085 0.01082 4.45505 R10 2.05878 0.00013 0.00000 -0.00017 -0.00017 2.05862 R11 2.84872 0.00039 0.00000 -0.00085 -0.00085 2.84786 R12 4.04994 -0.00300 0.00000 0.02875 0.02874 4.07868 R13 2.09743 0.00003 0.00000 0.00040 0.00040 2.09783 R14 2.09530 -0.00014 0.00000 -0.00014 -0.00014 2.09516 R15 2.91160 0.00022 0.00000 0.00036 0.00035 2.91195 R16 4.29426 -0.00006 0.00000 0.00679 0.00679 4.30105 R17 2.09476 -0.00006 0.00000 0.00002 0.00003 2.09479 R18 2.09741 0.00003 0.00000 0.00039 0.00039 2.09780 R19 4.29788 -0.00005 0.00000 0.00185 0.00188 4.29977 R20 2.07555 0.00000 0.00000 -0.00022 -0.00022 2.07533 R21 2.07476 -0.00019 0.00000 -0.00063 -0.00063 2.07413 R22 2.74479 0.00060 0.00000 0.00045 0.00045 2.74524 R23 2.74282 0.00063 0.00000 0.00137 0.00134 2.74416 R24 2.66699 0.00053 0.00000 0.00038 0.00039 2.66738 R25 2.67261 0.00040 0.00000 -0.00192 -0.00193 2.67067 R26 2.02797 0.00035 0.00000 -0.00030 -0.00030 2.02767 R27 2.64773 0.00395 0.00000 -0.00124 -0.00126 2.64647 R28 2.02880 0.00074 0.00000 0.00044 0.00046 2.02926 A1 2.05729 -0.00003 0.00000 0.00253 0.00250 2.05979 A2 2.09762 -0.00003 0.00000 -0.00151 -0.00150 2.09611 A3 2.11432 0.00010 0.00000 0.00008 0.00009 2.11441 A4 2.05545 -0.00003 0.00000 0.00295 0.00292 2.05837 A5 2.09870 -0.00002 0.00000 -0.00168 -0.00168 2.09702 A6 2.11471 0.00009 0.00000 -0.00002 -0.00003 2.11469 A7 2.10461 0.00007 0.00000 0.00131 0.00128 2.10589 A8 2.09240 -0.00016 0.00000 0.00442 0.00431 2.09670 A9 1.67997 0.00008 0.00000 -0.00803 -0.00802 1.67195 A10 1.55439 -0.00016 0.00000 -0.00920 -0.00917 1.54522 A11 2.00130 -0.00002 0.00000 0.00152 0.00151 2.00281 A12 1.71007 0.00002 0.00000 0.00112 0.00111 1.71118 A13 1.38278 0.00001 0.00000 0.00364 0.00365 1.38644 A14 1.70905 0.00014 0.00000 -0.00969 -0.00965 1.69940 A15 2.15921 0.00045 0.00000 -0.01004 -0.01008 2.14913 A16 2.10674 0.00008 0.00000 0.00041 0.00042 2.10716 A17 2.09792 -0.00020 0.00000 0.00239 0.00234 2.10025 A18 1.66880 0.00008 0.00000 -0.00440 -0.00440 1.66440 A19 2.00322 0.00001 0.00000 0.00106 0.00105 2.00428 A20 1.71262 -0.00003 0.00000 0.00002 0.00002 1.71263 A21 1.69514 0.00021 0.00000 -0.00498 -0.00496 1.69018 A22 1.88504 0.00007 0.00000 -0.00078 -0.00078 1.88426 A23 1.91693 -0.00015 0.00000 0.00045 0.00046 1.91740 A24 1.96678 0.00014 0.00000 0.00263 0.00261 1.96940 A25 1.84690 0.00000 0.00000 -0.00104 -0.00104 1.84586 A26 1.91311 -0.00008 0.00000 -0.00074 -0.00074 1.91237 A27 1.93066 0.00001 0.00000 -0.00077 -0.00076 1.92990 A28 2.14789 -0.00005 0.00000 0.00232 0.00231 2.15021 A29 1.96655 0.00013 0.00000 0.00273 0.00271 1.96926 A30 1.91792 -0.00009 0.00000 0.00002 0.00004 1.91796 A31 1.88396 0.00001 0.00000 -0.00051 -0.00050 1.88346 A32 1.93079 -0.00001 0.00000 -0.00072 -0.00073 1.93006 A33 1.91304 -0.00006 0.00000 -0.00071 -0.00071 1.91233 A34 1.84716 0.00001 0.00000 -0.00105 -0.00105 1.84611 A35 2.14293 -0.00007 0.00000 0.00531 0.00529 2.14822 A36 2.02186 0.00011 0.00000 0.00077 0.00077 2.02264 A37 1.88781 -0.00004 0.00000 0.00049 0.00049 1.88830 A38 1.88890 -0.00016 0.00000 -0.00019 -0.00020 1.88870 A39 1.89839 -0.00028 0.00000 -0.00074 -0.00074 1.89766 A40 1.89867 -0.00007 0.00000 -0.00031 -0.00031 1.89836 A41 1.86191 0.00048 0.00000 -0.00007 -0.00007 1.86184 A42 1.07185 0.00006 0.00000 -0.00191 -0.00192 1.06993 A43 1.80495 -0.00012 0.00000 0.00313 0.00314 1.80808 A44 1.80666 -0.00009 0.00000 0.00274 0.00276 1.80942 A45 1.87481 0.00026 0.00000 -0.00047 -0.00048 1.87433 A46 1.87536 0.00023 0.00000 -0.00092 -0.00092 1.87444 A47 1.78844 0.00043 0.00000 0.00280 0.00279 1.79123 A48 1.53737 0.00011 0.00000 -0.01470 -0.01467 1.52270 A49 1.87820 0.00005 0.00000 -0.00020 -0.00019 1.87801 A50 1.94029 0.00028 0.00000 0.00283 0.00281 1.94310 A51 1.90765 -0.00055 0.00000 -0.00038 -0.00039 1.90727 A52 2.30040 0.00001 0.00000 0.00510 0.00502 2.30542 A53 1.79076 0.00051 0.00000 0.00206 0.00203 1.79280 A54 1.88563 -0.00034 0.00000 -0.00200 -0.00202 1.88361 A55 1.90350 -0.00043 0.00000 0.00161 0.00161 1.90510 A56 1.93361 0.00049 0.00000 0.00689 0.00682 1.94043 A57 2.29624 -0.00047 0.00000 0.00265 0.00250 2.29875 D1 0.00404 0.00006 0.00000 -0.00106 -0.00106 0.00298 D2 2.96671 0.00027 0.00000 0.00667 0.00668 2.97338 D3 -2.96086 -0.00023 0.00000 -0.00799 -0.00799 -2.96885 D4 0.00181 -0.00002 0.00000 -0.00026 -0.00026 0.00155 D5 -2.94739 -0.00024 0.00000 -0.00340 -0.00341 -2.95080 D6 0.62250 0.00005 0.00000 -0.01410 -0.01411 0.60839 D7 -1.15110 -0.00020 0.00000 -0.00605 -0.00607 -1.15718 D8 0.01573 0.00005 0.00000 0.00343 0.00343 0.01916 D9 -2.69757 0.00033 0.00000 -0.00727 -0.00727 -2.70483 D10 1.81202 0.00008 0.00000 0.00078 0.00077 1.81279 D11 2.96102 0.00015 0.00000 -0.00104 -0.00103 2.95999 D12 -0.63435 -0.00012 0.00000 0.01766 0.01769 -0.61666 D13 1.16122 0.00006 0.00000 0.00238 0.00240 1.16362 D14 1.61906 0.00025 0.00000 0.00052 0.00051 1.61957 D15 0.00009 -0.00005 0.00000 -0.00867 -0.00867 -0.00858 D16 2.68789 -0.00032 0.00000 0.01003 0.01005 2.69795 D17 -1.79972 -0.00014 0.00000 -0.00525 -0.00523 -1.80495 D18 -1.34188 0.00005 0.00000 -0.00711 -0.00713 -1.34901 D19 0.60932 0.00010 0.00000 -0.01877 -0.01879 0.59053 D20 2.77106 0.00011 0.00000 -0.01774 -0.01776 2.75329 D21 -1.50552 0.00009 0.00000 -0.01925 -0.01926 -1.52478 D22 -2.96052 -0.00013 0.00000 -0.00123 -0.00123 -2.96174 D23 -0.79878 -0.00012 0.00000 -0.00020 -0.00020 -0.79898 D24 1.20783 -0.00014 0.00000 -0.00171 -0.00170 1.20613 D25 -1.16982 -0.00004 0.00000 -0.00445 -0.00445 -1.17427 D26 0.99192 -0.00003 0.00000 -0.00342 -0.00342 0.98849 D27 2.99853 -0.00005 0.00000 -0.00494 -0.00492 2.99360 D28 -1.33052 0.00009 0.00000 -0.00045 -0.00049 -1.33101 D29 0.83122 0.00011 0.00000 0.00058 0.00054 0.83175 D30 2.83783 0.00008 0.00000 -0.00093 -0.00096 2.83687 D31 -3.02619 0.00031 0.00000 -0.00216 -0.00218 -3.02837 D32 -1.01669 -0.00007 0.00000 -0.00019 -0.00023 -1.01692 D33 1.12495 0.00022 0.00000 -0.00187 -0.00186 1.12309 D34 3.13446 -0.00016 0.00000 0.00009 0.00008 3.13454 D35 -0.90699 0.00020 0.00000 -0.00151 -0.00151 -0.90849 D36 1.10252 -0.00018 0.00000 0.00045 0.00044 1.10296 D37 1.52788 -0.00012 0.00000 0.01171 0.01171 1.53959 D38 -2.74893 -0.00015 0.00000 0.01028 0.01029 -2.73864 D39 -0.58793 -0.00016 0.00000 0.01150 0.01151 -0.57642 D40 -1.20950 0.00013 0.00000 0.00179 0.00178 -1.20773 D41 0.79687 0.00009 0.00000 0.00036 0.00036 0.79723 D42 2.95787 0.00009 0.00000 0.00158 0.00159 2.95945 D43 -2.99656 0.00006 0.00000 0.00401 0.00400 -2.99256 D44 -0.99018 0.00002 0.00000 0.00258 0.00259 -0.98760 D45 1.17081 0.00002 0.00000 0.00380 0.00381 1.17462 D46 3.02657 -0.00038 0.00000 0.00074 0.00072 3.02729 D47 -1.31468 -0.00004 0.00000 0.00049 0.00045 -1.31423 D48 1.01641 0.00002 0.00000 -0.00003 -0.00004 1.01637 D49 -1.12444 -0.00028 0.00000 0.00015 0.00015 -1.12429 D50 0.81750 0.00006 0.00000 -0.00010 -0.00012 0.81738 D51 -3.13460 0.00012 0.00000 -0.00061 -0.00061 -3.13521 D52 0.90693 -0.00023 0.00000 0.00015 0.00015 0.90708 D53 2.84887 0.00011 0.00000 -0.00010 -0.00012 2.84875 D54 -1.10322 0.00017 0.00000 -0.00062 -0.00061 -1.10384 D55 1.72697 0.00001 0.00000 0.00401 0.00400 1.73097 D56 -2.52569 0.00002 0.00000 0.00276 0.00275 -2.52294 D57 -0.45497 -0.00007 0.00000 0.00086 0.00086 -0.45410 D58 -0.01261 0.00007 0.00000 0.00444 0.00444 -0.00818 D59 -2.16721 0.00010 0.00000 0.00297 0.00296 -2.16426 D60 2.08557 0.00012 0.00000 0.00510 0.00508 2.09065 D61 -2.11237 -0.00006 0.00000 0.00421 0.00422 -2.10815 D62 2.01622 -0.00003 0.00000 0.00274 0.00274 2.01895 D63 -0.01418 0.00000 0.00000 0.00487 0.00486 -0.00932 D64 2.14077 -0.00002 0.00000 0.00637 0.00637 2.14714 D65 -0.01383 0.00001 0.00000 0.00490 0.00489 -0.00894 D66 -2.04423 0.00003 0.00000 0.00702 0.00701 -2.03722 D67 0.50586 0.00008 0.00000 -0.00339 -0.00339 0.50247 D68 -1.20905 0.00012 0.00000 -0.00462 -0.00463 -1.21367 D69 -1.70684 -0.00005 0.00000 -0.01028 -0.01028 -1.71712 D70 0.47559 0.00004 0.00000 -0.00729 -0.00730 0.46829 D71 2.54646 -0.00003 0.00000 -0.00913 -0.00914 2.53731 D72 -0.51463 -0.00006 0.00000 0.00602 0.00603 -0.50860 D73 1.19742 -0.00014 0.00000 0.00789 0.00789 1.20531 D74 -2.58829 0.00006 0.00000 -0.00052 -0.00052 -2.58881 D75 2.58931 0.00003 0.00000 0.00060 0.00060 2.58991 D76 -0.45838 -0.00013 0.00000 0.00009 0.00010 -0.45829 D77 -1.56397 -0.00016 0.00000 0.00121 0.00121 -1.56276 D78 1.56334 0.00025 0.00000 -0.00057 -0.00056 1.56278 D79 0.45775 0.00022 0.00000 0.00056 0.00056 0.45831 D80 -2.07786 -0.00012 0.00000 -0.00408 -0.00408 -2.08194 D81 1.99596 -0.00004 0.00000 -0.00488 -0.00489 1.99107 D82 -0.04932 -0.00007 0.00000 -0.00410 -0.00411 -0.05343 D83 2.07964 0.00018 0.00000 0.00420 0.00420 2.08383 D84 -1.99327 0.00016 0.00000 0.00482 0.00483 -1.98845 D85 0.05183 0.00005 0.00000 0.00376 0.00376 0.05559 D86 -1.96003 0.00001 0.00000 0.00197 0.00197 -1.95806 D87 2.70340 -0.00035 0.00000 0.01633 0.01631 2.71971 D88 0.02862 0.00006 0.00000 0.00294 0.00295 0.03156 D89 1.96121 -0.00030 0.00000 -0.00268 -0.00270 1.95850 D90 -0.03530 0.00001 0.00000 -0.00205 -0.00205 -0.03735 D91 -2.68622 0.00077 0.00000 -0.01909 -0.01911 -2.70533 D92 -0.00020 0.00001 0.00000 0.00025 0.00026 0.00007 D93 1.93386 0.00023 0.00000 0.00242 0.00240 1.93626 D94 -1.83731 -0.00038 0.00000 0.02585 0.02585 -1.81146 D95 -1.92986 -0.00026 0.00000 -0.00272 -0.00269 -1.93256 D96 0.00419 -0.00004 0.00000 -0.00055 -0.00056 0.00363 D97 2.51621 -0.00065 0.00000 0.02288 0.02290 2.53910 D98 1.80971 0.00022 0.00000 -0.01846 -0.01846 1.79125 D99 -2.53942 0.00044 0.00000 -0.01629 -0.01633 -2.55574 D100 -0.02740 -0.00017 0.00000 0.00714 0.00713 -0.02028 Item Value Threshold Converged? Maximum Force 0.004354 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.026091 0.001800 NO RMS Displacement 0.005433 0.001200 NO Predicted change in Energy= 1.439281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032001 -0.684066 -0.703352 2 6 0 -2.020066 0.722295 -0.687048 3 6 0 -1.081829 1.356651 0.120328 4 6 0 -1.108701 -1.353967 0.090411 5 1 0 -2.633764 -1.214905 -1.434378 6 1 0 -2.613255 1.280792 -1.403976 7 1 0 -0.917713 2.431241 0.042659 8 1 0 -0.956707 -2.427266 -0.017565 9 6 0 -0.701076 -0.788165 1.426385 10 1 0 -1.413495 -1.165355 2.189642 11 1 0 0.291437 -1.187424 1.717499 12 6 0 -0.691855 0.752622 1.445687 13 1 0 0.302399 1.132569 1.755374 14 1 0 -1.406949 1.119152 2.211608 15 6 0 2.366414 -0.015171 0.346483 16 1 0 3.405889 -0.014921 -0.007882 17 1 0 2.231402 -0.030989 1.435616 18 8 0 1.693126 -1.169237 -0.223785 19 8 0 1.703887 1.160677 -0.189398 20 6 0 0.624357 -0.688128 -1.010324 21 1 0 0.349448 -1.394821 -1.769491 22 6 0 0.627811 0.712146 -0.988262 23 1 0 0.369906 1.439112 -1.735345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406506 0.000000 3 C 2.397040 1.390882 0.000000 4 C 1.389715 2.397059 2.710916 0.000000 5 H 1.085499 2.165149 3.382087 2.161050 0.000000 6 H 2.165502 1.085255 2.162065 3.382134 2.495966 7 H 3.391653 2.160591 1.089822 3.790325 4.291952 8 H 2.159932 3.390970 3.788496 1.089372 2.507928 9 C 2.513559 2.913387 2.539881 1.507023 3.478701 10 H 2.997265 3.493780 3.279112 2.129611 3.824269 11 H 3.392971 3.843426 3.302898 2.153030 4.300220 12 C 2.911775 2.512693 1.507816 2.539341 3.992111 13 H 3.846416 3.395231 2.153990 3.308499 4.930132 14 H 3.484146 2.989250 2.129685 3.271810 4.499567 15 C 4.571174 4.566536 3.717986 3.732878 5.441747 16 H 5.522869 5.517766 4.694386 4.710014 6.320780 17 H 4.814384 4.811249 3.825313 3.836161 5.771339 18 O 3.787076 4.192887 3.768142 2.825435 4.493283 19 O 4.198105 3.782547 2.809724 3.783171 5.099861 20 C 2.674039 3.014428 2.893193 2.158344 3.327562 21 H 2.704279 3.356852 3.631882 2.363705 3.007362 22 C 3.017480 2.664974 2.137107 2.906516 3.814501 23 H 3.367796 2.706421 2.357510 3.649788 4.019504 6 7 8 9 10 6 H 0.000000 7 H 2.508217 0.000000 8 H 4.291385 4.859037 0.000000 9 C 3.993490 3.510870 2.199317 0.000000 10 H 4.509673 4.217919 2.583183 1.110123 0.000000 11 H 4.926757 4.166758 2.470935 1.108710 1.769237 12 C 3.477258 2.199378 3.510405 1.540935 2.180107 13 H 4.301686 2.471562 4.171461 2.191897 2.900575 14 H 3.814938 2.581719 4.212957 2.180066 2.284622 15 C 5.435139 4.106426 4.122362 3.342635 4.359802 16 H 6.313324 4.967877 4.985153 4.418393 5.420247 17 H 5.766694 4.233182 4.244751 3.028667 3.891094 18 O 5.093173 4.455437 2.940541 2.932658 3.933922 19 O 4.486351 2.922494 4.470081 3.491788 4.559421 20 C 3.809691 3.635550 2.551457 2.775668 3.823659 21 H 4.008755 4.419088 2.416863 3.418370 4.339971 22 C 3.316729 2.531152 3.648131 3.138056 4.217939 23 H 3.005681 2.409062 4.433909 4.013017 5.036793 11 12 13 14 15 11 H 0.000000 12 C 2.191922 0.000000 13 H 2.320328 1.108515 0.000000 14 H 2.906708 1.110107 1.769237 0.000000 15 C 2.749435 3.339277 2.749989 4.359318 0.000000 16 H 3.748535 4.415144 3.749327 5.419933 1.098218 17 H 2.276018 3.026479 2.275338 3.893916 1.097584 18 O 2.394504 3.488383 3.339087 4.558325 1.452718 19 O 3.338390 2.929094 2.397310 3.929867 1.452146 20 C 2.793054 3.136904 3.326812 4.215840 2.308367 21 H 3.493634 4.004147 4.337578 5.025349 3.232481 22 C 3.323049 2.768983 2.794671 3.813800 2.309389 23 H 4.339007 3.423094 3.504803 4.340279 3.230324 16 17 18 19 20 16 H 0.000000 17 H 1.861012 0.000000 18 O 2.076685 2.083017 0.000000 19 O 2.076485 2.083029 2.330192 0.000000 20 C 3.032329 2.999507 1.411515 2.292899 0.000000 21 H 3.788037 3.959103 2.060476 3.295719 1.072998 22 C 3.034385 2.999823 2.293234 1.413260 1.400453 23 H 3.783588 3.959969 3.292295 2.060822 2.261759 21 22 23 21 H 0.000000 22 C 2.264314 0.000000 23 H 2.834213 1.073838 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 -2.028528 -0.691698 -0.707662 2 6 0 -2.019539 0.714750 -0.698600 3 6 0 -1.086132 1.355215 0.109551 4 6 0 -1.107332 -1.355572 0.093574 5 1 0 -2.626010 -1.227556 -1.438538 6 1 0 -2.610736 1.268301 -1.420989 7 1 0 -0.923876 2.429726 0.027025 8 1 0 -0.952675 -2.429099 -0.008173 9 6 0 -0.706696 -0.782020 1.428357 10 1 0 -1.421665 -1.156726 2.190452 11 1 0 0.285352 -1.177714 1.725854 12 6 0 -0.700709 0.758862 1.439709 13 1 0 0.291406 1.142461 1.751745 14 1 0 -1.419885 1.127873 2.200600 15 6 0 2.363889 -0.008288 0.357819 16 1 0 3.404898 -0.007724 0.007984 17 1 0 2.224159 -0.018747 1.446422 18 8 0 1.695455 -1.166680 -0.209381 19 8 0 1.701303 1.163398 -0.187029 20 6 0 0.629147 -0.691859 -1.003047 21 1 0 0.358997 -1.403039 -1.759728 22 6 0 0.629642 0.708515 -0.988232 23 1 0 0.373512 1.431069 -1.740190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001266 1.0966403 1.0219389 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2978671113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001637 0.001173 -0.000612 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543652141545E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9999 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 0.000323185 -0.000928143 0.000345441 2 6 0.000390488 0.000943347 0.000430167 3 6 -0.001237619 -0.000024797 0.000276657 4 6 -0.001002999 0.000079406 0.000160209 5 1 0.000050718 -0.000000715 -0.000043607 6 1 0.000051292 -0.000001857 -0.000046601 7 1 0.000075047 -0.000060388 -0.000061143 8 1 0.000046017 0.000031360 -0.000031284 9 6 0.000073926 -0.000009950 -0.000087443 10 1 -0.000016021 -0.000002955 -0.000023963 11 1 0.000006454 0.000000422 0.000049003 12 6 0.000056312 0.000002572 -0.000109652 13 1 0.000020850 -0.000002697 0.000039867 14 1 -0.000014113 0.000004090 -0.000017060 15 6 -0.000021151 0.000012556 0.000011128 16 1 0.000004217 0.000001556 0.000006204 17 1 -0.000030479 0.000001920 -0.000033405 18 8 -0.000110682 -0.000006732 -0.000005937 19 8 -0.000174668 -0.000021029 -0.000042146 20 6 0.000698057 0.000889430 -0.000414728 21 1 -0.000037315 -0.000006542 0.000095069 22 6 0.000837614 -0.000917480 -0.000644670 23 1 0.000010867 0.000016626 0.000147892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237619 RMS 0.000351190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673279 RMS 0.000120828 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08618 0.00151 0.00169 0.00186 0.00426 Eigenvalues --- 0.00714 0.00941 0.01023 0.01214 0.01471 Eigenvalues --- 0.01564 0.01624 0.01723 0.01846 0.02009 Eigenvalues --- 0.02214 0.02277 0.02444 0.02918 0.03017 Eigenvalues --- 0.03088 0.03477 0.03893 0.03960 0.04438 Eigenvalues --- 0.04565 0.04723 0.05026 0.05236 0.05401 Eigenvalues --- 0.05786 0.06087 0.06447 0.07539 0.09355 Eigenvalues --- 0.10110 0.10238 0.10555 0.12775 0.15617 Eigenvalues --- 0.18422 0.20082 0.22160 0.22732 0.23164 Eigenvalues --- 0.23561 0.24228 0.24967 0.26092 0.26338 Eigenvalues --- 0.26454 0.26614 0.27662 0.28266 0.29201 Eigenvalues --- 0.30051 0.32625 0.32727 0.35280 0.39768 Eigenvalues --- 0.50672 0.52112 0.59980 Eigenvectors required to have negative eigenvalues: R12 R8 D97 D91 D94 1 0.54702 0.50770 0.21477 -0.18908 0.16846 D99 R1 R9 R27 D87 1 -0.16708 0.14648 0.14578 -0.14141 0.13709 RFO step: Lambda0=1.803908630D-05 Lambda=-7.94924748D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171569 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65791 0.00062 0.00000 -0.00029 -0.00029 2.65762 R2 2.62618 -0.00059 0.00000 0.00093 0.00093 2.62711 R3 2.05130 0.00000 0.00000 -0.00011 -0.00011 2.05119 R4 2.62839 -0.00065 0.00000 0.00045 0.00045 2.62884 R5 2.05083 0.00000 0.00000 0.00000 0.00000 2.05084 R6 2.05946 -0.00004 0.00000 -0.00013 -0.00013 2.05933 R7 2.84936 -0.00006 0.00000 -0.00016 -0.00016 2.84920 R8 4.03855 0.00061 0.00000 -0.00112 -0.00112 4.03743 R9 4.45505 0.00021 0.00000 0.00308 0.00308 4.45813 R10 2.05862 -0.00002 0.00000 0.00008 0.00008 2.05869 R11 2.84786 -0.00007 0.00000 0.00023 0.00024 2.84810 R12 4.07868 0.00067 0.00000 -0.01118 -0.01118 4.06750 R13 2.09783 -0.00001 0.00000 0.00002 0.00002 2.09784 R14 2.09516 0.00003 0.00000 -0.00009 -0.00009 2.09506 R15 2.91195 0.00001 0.00000 0.00001 0.00000 2.91195 R16 4.30105 0.00002 0.00000 -0.00725 -0.00724 4.29381 R17 2.09479 0.00002 0.00000 0.00001 0.00001 2.09480 R18 2.09780 0.00000 0.00000 0.00001 0.00001 2.09781 R19 4.29977 0.00001 0.00000 -0.00700 -0.00700 4.29276 R20 2.07533 0.00000 0.00000 -0.00003 -0.00003 2.07530 R21 2.07413 0.00002 0.00000 -0.00001 0.00000 2.07413 R22 2.74524 -0.00009 0.00000 -0.00021 -0.00021 2.74503 R23 2.74416 -0.00010 0.00000 -0.00002 -0.00002 2.74414 R24 2.66738 -0.00008 0.00000 0.00032 0.00032 2.66770 R25 2.67067 -0.00013 0.00000 -0.00035 -0.00035 2.67032 R26 2.02767 -0.00005 0.00000 0.00023 0.00023 2.02790 R27 2.64647 -0.00058 0.00000 0.00075 0.00075 2.64722 R28 2.02926 -0.00015 0.00000 -0.00020 -0.00020 2.02906 A1 2.05979 -0.00002 0.00000 -0.00078 -0.00078 2.05900 A2 2.09611 0.00002 0.00000 0.00052 0.00052 2.09663 A3 2.11441 0.00000 0.00000 0.00004 0.00004 2.11445 A4 2.05837 -0.00001 0.00000 -0.00040 -0.00040 2.05797 A5 2.09702 0.00001 0.00000 0.00026 0.00026 2.09729 A6 2.11469 0.00000 0.00000 -0.00003 -0.00003 2.11466 A7 2.10589 -0.00003 0.00000 -0.00002 -0.00002 2.10587 A8 2.09670 0.00003 0.00000 -0.00038 -0.00039 2.09632 A9 1.67195 -0.00001 0.00000 -0.00013 -0.00013 1.67182 A10 1.54522 0.00005 0.00000 0.00025 0.00025 1.54548 A11 2.00281 0.00002 0.00000 0.00033 0.00033 2.00313 A12 1.71118 -0.00002 0.00000 -0.00080 -0.00080 1.71038 A13 1.38644 -0.00001 0.00000 -0.00078 -0.00078 1.38566 A14 1.69940 -0.00003 0.00000 0.00113 0.00113 1.70053 A15 2.14913 -0.00011 0.00000 0.00071 0.00071 2.14984 A16 2.10716 -0.00002 0.00000 -0.00027 -0.00027 2.10689 A17 2.10025 0.00003 0.00000 -0.00124 -0.00125 2.09901 A18 1.66440 -0.00001 0.00000 0.00181 0.00181 1.66622 A19 2.00428 0.00001 0.00000 -0.00007 -0.00007 2.00421 A20 1.71263 -0.00001 0.00000 -0.00130 -0.00130 1.71133 A21 1.69018 -0.00002 0.00000 0.00342 0.00343 1.69360 A22 1.88426 -0.00001 0.00000 -0.00020 -0.00021 1.88406 A23 1.91740 0.00002 0.00000 0.00054 0.00055 1.91794 A24 1.96940 -0.00001 0.00000 -0.00047 -0.00047 1.96893 A25 1.84586 0.00000 0.00000 0.00003 0.00003 1.84589 A26 1.91237 0.00001 0.00000 -0.00004 -0.00004 1.91233 A27 1.92990 0.00000 0.00000 0.00016 0.00015 1.93005 A28 2.15021 0.00000 0.00000 -0.00256 -0.00256 2.14765 A29 1.96926 0.00001 0.00000 -0.00045 -0.00045 1.96881 A30 1.91796 0.00001 0.00000 0.00035 0.00035 1.91831 A31 1.88346 -0.00002 0.00000 0.00006 0.00006 1.88352 A32 1.93006 -0.00002 0.00000 0.00013 0.00013 1.93019 A33 1.91233 0.00001 0.00000 -0.00003 -0.00003 1.91230 A34 1.84611 0.00000 0.00000 -0.00004 -0.00004 1.84607 A35 2.14822 0.00002 0.00000 -0.00202 -0.00202 2.14620 A36 2.02264 -0.00002 0.00000 0.00011 0.00011 2.02275 A37 1.88830 0.00001 0.00000 0.00007 0.00007 1.88837 A38 1.88870 0.00003 0.00000 -0.00001 -0.00001 1.88869 A39 1.89766 0.00004 0.00000 -0.00002 -0.00003 1.89763 A40 1.89836 0.00001 0.00000 -0.00014 -0.00014 1.89821 A41 1.86184 -0.00008 0.00000 -0.00001 -0.00001 1.86183 A42 1.06993 -0.00001 0.00000 0.00210 0.00210 1.07203 A43 1.80808 0.00006 0.00000 0.00287 0.00287 1.81095 A44 1.80942 0.00006 0.00000 0.00242 0.00242 1.81184 A45 1.87433 -0.00005 0.00000 0.00013 0.00013 1.87446 A46 1.87444 -0.00002 0.00000 0.00013 0.00013 1.87457 A47 1.79123 -0.00010 0.00000 -0.00073 -0.00073 1.79050 A48 1.52270 0.00000 0.00000 0.00542 0.00542 1.52813 A49 1.87801 -0.00002 0.00000 0.00076 0.00076 1.87876 A50 1.94310 -0.00004 0.00000 -0.00087 -0.00088 1.94222 A51 1.90727 0.00008 0.00000 -0.00039 -0.00039 1.90687 A52 2.30542 0.00001 0.00000 -0.00196 -0.00197 2.30345 A53 1.79280 -0.00011 0.00000 -0.00121 -0.00121 1.79159 A54 1.88361 0.00005 0.00000 -0.00059 -0.00059 1.88302 A55 1.90510 0.00007 0.00000 0.00002 0.00002 1.90513 A56 1.94043 -0.00010 0.00000 -0.00052 -0.00052 1.93991 A57 2.29875 0.00013 0.00000 0.00006 0.00006 2.29881 D1 0.00298 -0.00002 0.00000 -0.00070 -0.00070 0.00229 D2 2.97338 -0.00005 0.00000 -0.00179 -0.00179 2.97159 D3 -2.96885 0.00003 0.00000 0.00074 0.00074 -2.96811 D4 0.00155 0.00000 0.00000 -0.00035 -0.00035 0.00120 D5 -2.95080 0.00004 0.00000 0.00005 0.00005 -2.95076 D6 0.60839 -0.00001 0.00000 0.00447 0.00447 0.61285 D7 -1.15718 0.00002 0.00000 -0.00042 -0.00042 -1.15759 D8 0.01916 -0.00001 0.00000 -0.00136 -0.00136 0.01780 D9 -2.70483 -0.00006 0.00000 0.00306 0.00306 -2.70177 D10 1.81279 -0.00003 0.00000 -0.00182 -0.00182 1.81097 D11 2.95999 -0.00004 0.00000 -0.00230 -0.00230 2.95769 D12 -0.61666 0.00003 0.00000 -0.00243 -0.00243 -0.61909 D13 1.16362 -0.00001 0.00000 -0.00127 -0.00127 1.16236 D14 1.61957 -0.00006 0.00000 -0.00154 -0.00154 1.61802 D15 -0.00858 0.00000 0.00000 -0.00123 -0.00123 -0.00981 D16 2.69795 0.00007 0.00000 -0.00136 -0.00136 2.69659 D17 -1.80495 0.00003 0.00000 -0.00019 -0.00019 -1.80515 D18 -1.34901 -0.00002 0.00000 -0.00047 -0.00047 -1.34948 D19 0.59053 -0.00001 0.00000 0.00150 0.00150 0.59203 D20 2.75329 -0.00002 0.00000 0.00161 0.00161 2.75490 D21 -1.52478 -0.00001 0.00000 0.00178 0.00178 -1.52300 D22 -2.96174 0.00005 0.00000 0.00131 0.00131 -2.96043 D23 -0.79898 0.00004 0.00000 0.00142 0.00141 -0.79757 D24 1.20613 0.00004 0.00000 0.00159 0.00159 1.20772 D25 -1.17427 0.00002 0.00000 0.00105 0.00105 -1.17322 D26 0.98849 0.00001 0.00000 0.00116 0.00116 0.98965 D27 2.99360 0.00001 0.00000 0.00133 0.00133 2.99493 D28 -1.33101 -0.00001 0.00000 0.00088 0.00088 -1.33013 D29 0.83175 -0.00002 0.00000 0.00098 0.00098 0.83274 D30 2.83687 -0.00002 0.00000 0.00115 0.00116 2.83802 D31 -3.02837 -0.00006 0.00000 0.00053 0.00053 -3.02784 D32 -1.01692 -0.00002 0.00000 -0.00024 -0.00024 -1.01716 D33 1.12309 -0.00003 0.00000 0.00075 0.00075 1.12383 D34 3.13454 0.00002 0.00000 -0.00002 -0.00002 3.13452 D35 -0.90849 -0.00004 0.00000 0.00033 0.00033 -0.90816 D36 1.10296 0.00001 0.00000 -0.00044 -0.00044 1.10252 D37 1.53959 0.00001 0.00000 -0.00562 -0.00562 1.53397 D38 -2.73864 0.00002 0.00000 -0.00541 -0.00541 -2.74405 D39 -0.57642 0.00002 0.00000 -0.00513 -0.00513 -0.58155 D40 -1.20773 -0.00003 0.00000 -0.00142 -0.00142 -1.20915 D41 0.79723 -0.00002 0.00000 -0.00121 -0.00121 0.79602 D42 2.95945 -0.00002 0.00000 -0.00093 -0.00093 2.95852 D43 -2.99256 0.00000 0.00000 -0.00166 -0.00166 -2.99421 D44 -0.98760 0.00000 0.00000 -0.00144 -0.00144 -0.98904 D45 1.17462 0.00000 0.00000 -0.00117 -0.00117 1.17346 D46 3.02729 0.00006 0.00000 -0.00022 -0.00022 3.02707 D47 -1.31423 0.00001 0.00000 0.00006 0.00006 -1.31417 D48 1.01637 0.00002 0.00000 0.00025 0.00026 1.01663 D49 -1.12429 0.00004 0.00000 -0.00035 -0.00034 -1.12463 D50 0.81738 -0.00001 0.00000 -0.00007 -0.00007 0.81731 D51 -3.13521 -0.00001 0.00000 0.00013 0.00013 -3.13508 D52 0.90708 0.00004 0.00000 0.00006 0.00006 0.90715 D53 2.84875 -0.00001 0.00000 0.00034 0.00034 2.84909 D54 -1.10384 0.00000 0.00000 0.00054 0.00054 -1.10330 D55 1.73097 -0.00001 0.00000 -0.00402 -0.00402 1.72695 D56 -2.52294 -0.00002 0.00000 -0.00398 -0.00397 -2.52691 D57 -0.45410 -0.00001 0.00000 -0.00392 -0.00392 -0.45803 D58 -0.00818 -0.00001 0.00000 0.00211 0.00211 -0.00607 D59 -2.16426 -0.00001 0.00000 0.00188 0.00188 -2.16238 D60 2.09065 -0.00001 0.00000 0.00187 0.00187 2.09252 D61 -2.10815 0.00001 0.00000 0.00270 0.00270 -2.10545 D62 2.01895 0.00001 0.00000 0.00248 0.00248 2.02143 D63 -0.00932 0.00001 0.00000 0.00246 0.00246 -0.00686 D64 2.14714 0.00001 0.00000 0.00259 0.00260 2.14974 D65 -0.00894 0.00000 0.00000 0.00237 0.00237 -0.00657 D66 -2.03722 0.00000 0.00000 0.00236 0.00236 -2.03486 D67 0.50247 0.00001 0.00000 0.00341 0.00341 0.50589 D68 -1.21367 -0.00003 0.00000 0.00176 0.00176 -1.21191 D69 -1.71712 0.00001 0.00000 0.00040 0.00040 -1.71672 D70 0.46829 0.00001 0.00000 0.00016 0.00016 0.46846 D71 2.53731 0.00002 0.00000 0.00017 0.00018 2.53749 D72 -0.50860 -0.00002 0.00000 -0.00178 -0.00178 -0.51038 D73 1.20531 0.00002 0.00000 0.00062 0.00063 1.20594 D74 -2.58881 -0.00001 0.00000 0.00132 0.00133 -2.58748 D75 2.58991 -0.00002 0.00000 -0.00165 -0.00166 2.58825 D76 -0.45829 0.00002 0.00000 0.00147 0.00148 -0.45681 D77 -1.56276 0.00001 0.00000 -0.00151 -0.00151 -1.56427 D78 1.56278 -0.00004 0.00000 0.00137 0.00138 1.56415 D79 0.45831 -0.00005 0.00000 -0.00161 -0.00161 0.45670 D80 -2.08194 0.00001 0.00000 -0.00211 -0.00211 -2.08405 D81 1.99107 0.00000 0.00000 -0.00228 -0.00228 1.98880 D82 -0.05343 0.00001 0.00000 -0.00209 -0.00209 -0.05552 D83 2.08383 -0.00002 0.00000 0.00160 0.00160 2.08543 D84 -1.98845 -0.00002 0.00000 0.00163 0.00163 -1.98681 D85 0.05559 -0.00001 0.00000 0.00153 0.00153 0.05712 D86 -1.95806 0.00003 0.00000 0.00155 0.00155 -1.95650 D87 2.71971 0.00008 0.00000 -0.00391 -0.00391 2.71580 D88 0.03156 0.00000 0.00000 0.00190 0.00190 0.03346 D89 1.95850 0.00004 0.00000 -0.00163 -0.00163 1.95688 D90 -0.03735 0.00000 0.00000 -0.00039 -0.00039 -0.03773 D91 -2.70533 -0.00019 0.00000 0.00025 0.00025 -2.70508 D92 0.00007 -0.00001 0.00000 0.00008 0.00007 0.00014 D93 1.93626 -0.00008 0.00000 -0.00161 -0.00161 1.93465 D94 -1.81146 0.00007 0.00000 -0.00265 -0.00265 -1.81411 D95 -1.93256 0.00007 0.00000 0.00073 0.00073 -1.93182 D96 0.00363 0.00000 0.00000 -0.00095 -0.00095 0.00268 D97 2.53910 0.00015 0.00000 -0.00200 -0.00199 2.53711 D98 1.79125 -0.00003 0.00000 0.00763 0.00763 1.79888 D99 -2.55574 -0.00010 0.00000 0.00595 0.00594 -2.54980 D100 -0.02028 0.00006 0.00000 0.00491 0.00490 -0.01537 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.009486 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy= 5.046783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031213 -0.683860 -0.702585 2 6 0 -2.020373 0.722349 -0.685646 3 6 0 -1.080919 1.356690 0.120739 4 6 0 -1.104757 -1.352673 0.089276 5 1 0 -2.633047 -1.215300 -1.433031 6 1 0 -2.614339 1.280953 -1.401848 7 1 0 -0.915976 2.431011 0.042068 8 1 0 -0.951687 -2.425803 -0.019270 9 6 0 -0.700166 -0.787680 1.426656 10 1 0 -1.414796 -1.165013 2.187784 11 1 0 0.291451 -1.187059 1.720455 12 6 0 -0.691110 0.753105 1.446252 13 1 0 0.302929 1.133228 1.756436 14 1 0 -1.406600 1.119391 2.211930 15 6 0 2.363933 -0.015883 0.346766 16 1 0 3.404026 -0.015954 -0.005730 17 1 0 2.226845 -0.031225 1.435644 18 8 0 1.691406 -1.169886 -0.224243 19 8 0 1.702627 1.159933 -0.190664 20 6 0 0.622248 -0.689006 -1.010699 21 1 0 0.351076 -1.394471 -1.772518 22 6 0 0.626690 0.711676 -0.989540 23 1 0 0.370419 1.438317 -1.737348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406354 0.000000 3 C 2.396825 1.391122 0.000000 4 C 1.390207 2.396785 2.709651 0.000000 5 H 1.085441 2.165280 3.382076 2.161472 0.000000 6 H 2.165524 1.085255 2.162264 3.382052 2.496517 7 H 3.391266 2.160737 1.089753 3.788685 4.291833 8 H 2.160245 3.390724 3.787289 1.089412 2.508189 9 C 2.513192 2.912895 2.539432 1.507148 3.478031 10 H 2.994280 3.490768 3.277672 2.129572 3.820598 11 H 3.393981 3.844437 3.303506 2.153502 4.300926 12 C 2.911743 2.512544 1.507730 2.539053 3.991993 13 H 3.846663 3.395632 2.154176 3.307674 4.930339 14 H 3.483713 2.988362 2.129661 3.272289 4.498966 15 C 4.567783 4.564318 3.715111 3.726274 5.438390 16 H 5.520284 5.516474 4.692002 4.703718 6.318376 17 H 4.809264 4.806933 3.820548 3.828643 5.766272 18 O 3.784564 4.191747 3.766747 2.819615 4.490448 19 O 4.195616 3.781165 2.807813 3.777956 5.097379 20 C 2.671295 3.013474 2.892370 2.152428 3.324500 21 H 2.706479 3.359463 3.633721 2.363783 3.008712 22 C 3.015678 2.664472 2.136514 2.902290 3.812586 23 H 3.367819 2.708241 2.359138 3.647235 4.019340 6 7 8 9 10 6 H 0.000000 7 H 2.508379 0.000000 8 H 4.291383 4.857332 0.000000 9 C 3.992961 3.510503 2.199411 0.000000 10 H 4.506341 4.217144 2.583631 1.110131 0.000000 11 H 4.927827 4.167169 2.471138 1.108660 1.769226 12 C 3.476939 2.199469 3.510144 1.540937 2.180085 13 H 4.301980 2.471644 4.170599 2.191996 2.901474 14 H 3.813677 2.582511 4.213502 2.180052 2.284546 15 C 5.433473 4.103405 4.115220 3.339242 4.357596 16 H 6.312831 4.965112 4.977930 4.414939 5.417830 17 H 5.762832 4.228709 4.237199 3.023194 3.887511 18 O 5.092426 4.453742 2.933476 2.931069 3.932733 19 O 4.485287 2.920083 4.464556 3.490320 4.558586 20 C 3.809098 3.634413 2.544930 2.774746 3.821835 21 H 4.011107 4.419554 2.415515 3.421698 4.342228 22 C 3.316375 2.529851 3.643689 3.137932 4.217228 23 H 3.007674 2.409683 4.430708 4.013993 5.036961 11 12 13 14 15 11 H 0.000000 12 C 2.191998 0.000000 13 H 2.320595 1.108522 0.000000 14 H 2.905966 1.110115 1.769225 0.000000 15 C 2.748428 3.336690 2.748702 4.357133 0.000000 16 H 3.746909 4.412464 3.747352 5.417485 1.098202 17 H 2.272185 3.021548 2.271632 3.889533 1.097581 18 O 2.396251 3.487812 3.339954 4.557781 1.452606 19 O 3.339486 2.928306 2.398138 3.929554 1.452136 20 C 2.795834 3.137069 3.328594 4.215669 2.308521 21 H 3.499634 4.007333 4.341094 5.028395 3.231634 22 C 3.325906 2.769728 2.796946 3.814434 2.309343 23 H 4.342262 3.425152 3.507729 4.342385 3.229911 16 17 18 19 20 16 H 0.000000 17 H 1.861060 0.000000 18 O 2.076626 2.082900 0.000000 19 O 2.076456 2.082916 2.330087 0.000000 20 C 3.033356 2.998667 1.411685 2.293087 0.000000 21 H 3.787130 3.958441 2.060115 3.294530 1.073119 22 C 3.034950 2.998985 2.293375 1.413073 1.400848 23 H 3.783673 3.959009 3.291992 2.060220 2.262065 21 22 23 21 H 0.000000 22 C 2.263818 0.000000 23 H 2.833072 1.073732 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 -2.026827 -0.694592 -0.705795 2 6 0 -2.020122 0.711730 -0.699059 3 6 0 -1.086214 1.354661 0.106964 4 6 0 -1.102089 -1.354918 0.095146 5 1 0 -2.623766 -1.233087 -1.435089 6 1 0 -2.612403 1.263371 -1.422021 7 1 0 -0.924011 2.428858 0.021217 8 1 0 -0.945428 -2.428357 -0.004872 9 6 0 -0.705274 -0.779028 1.430206 10 1 0 -1.422299 -1.152896 2.190792 11 1 0 0.286132 -1.173363 1.731437 12 6 0 -0.700753 0.761879 1.438609 13 1 0 0.290751 1.147149 1.750553 14 1 0 -1.420804 1.131638 2.198320 15 6 0 2.361510 -0.006171 0.358730 16 1 0 3.403206 -0.005772 0.011000 17 1 0 2.219471 -0.013988 1.447053 18 8 0 1.694944 -1.166256 -0.206918 19 8 0 1.699288 1.163767 -0.190274 20 6 0 0.628025 -0.694235 -1.001735 21 1 0 0.362389 -1.406015 -1.759622 22 6 0 0.628329 0.706570 -0.990768 23 1 0 0.373397 1.426999 -1.745018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000842 1.0978558 1.0232134 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3681721685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001084 -0.000025 -0.000376 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543183457779E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9999 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 -0.000020313 0.000036728 -0.000028938 2 6 0.000030455 0.000000279 0.000024973 3 6 -0.000105301 0.000007087 0.000024276 4 6 0.000089569 0.000009833 -0.000026106 5 1 -0.000003395 0.000000163 0.000005757 6 1 -0.000001945 0.000000782 0.000003802 7 1 0.000006136 -0.000011076 -0.000007855 8 1 -0.000017163 -0.000011349 0.000010928 9 6 -0.000000566 -0.000017639 0.000003197 10 1 -0.000000689 0.000000022 -0.000002023 11 1 -0.000002127 -0.000005691 0.000008457 12 6 -0.000004908 0.000009859 -0.000012120 13 1 0.000007749 0.000002157 0.000005297 14 1 -0.000001134 0.000001390 0.000001101 15 6 0.000009269 0.000002124 0.000010560 16 1 0.000001506 0.000000906 0.000001884 17 1 -0.000009604 0.000002560 -0.000013975 18 8 0.000039767 -0.000010764 0.000009665 19 8 -0.000017618 -0.000011394 -0.000025933 20 6 -0.000080513 -0.000008702 0.000044611 21 1 -0.000002968 -0.000005724 -0.000011169 22 6 0.000068333 0.000008049 -0.000038071 23 1 0.000015460 0.000000401 0.000011681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105301 RMS 0.000025534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039293 RMS 0.000008257 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08564 0.00099 0.00152 0.00175 0.00340 Eigenvalues --- 0.00705 0.00939 0.01006 0.01231 0.01463 Eigenvalues --- 0.01597 0.01615 0.01715 0.01841 0.02005 Eigenvalues --- 0.02208 0.02275 0.02441 0.02917 0.03007 Eigenvalues --- 0.03086 0.03471 0.03879 0.03954 0.04432 Eigenvalues --- 0.04555 0.04714 0.05039 0.05239 0.05395 Eigenvalues --- 0.05787 0.06064 0.06437 0.07538 0.09353 Eigenvalues --- 0.10116 0.10237 0.10555 0.12774 0.15629 Eigenvalues --- 0.18420 0.20087 0.22162 0.22732 0.23167 Eigenvalues --- 0.23562 0.24231 0.24967 0.26096 0.26338 Eigenvalues --- 0.26456 0.26614 0.27661 0.28273 0.29203 Eigenvalues --- 0.30045 0.32625 0.32725 0.35369 0.39824 Eigenvalues --- 0.50672 0.52102 0.60045 Eigenvectors required to have negative eigenvalues: R12 R8 D97 D91 D94 1 0.55151 0.50778 0.21226 -0.18682 0.16696 D99 R9 R1 R27 D87 1 -0.16435 0.15027 0.14537 -0.14044 0.13637 RFO step: Lambda0=1.044507536D-11 Lambda=-1.95518585D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200696 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65762 -0.00001 0.00000 0.00003 0.00004 2.65766 R2 2.62711 0.00004 0.00000 0.00068 0.00068 2.62779 R3 2.05119 0.00000 0.00000 -0.00015 -0.00015 2.05104 R4 2.62884 -0.00004 0.00000 -0.00065 -0.00065 2.62819 R5 2.05084 0.00000 0.00000 0.00013 0.00013 2.05097 R6 2.05933 -0.00001 0.00000 -0.00028 -0.00028 2.05905 R7 2.84920 0.00000 0.00000 -0.00048 -0.00048 2.84871 R8 4.03743 0.00004 0.00000 0.01194 0.01194 4.04936 R9 4.45813 0.00002 0.00000 0.00370 0.00370 4.46182 R10 2.05869 0.00001 0.00000 0.00022 0.00022 2.05891 R11 2.84810 0.00000 0.00000 0.00042 0.00042 2.84851 R12 4.06750 -0.00004 0.00000 -0.01233 -0.01233 4.05517 R13 2.09784 0.00000 0.00000 0.00005 0.00005 2.09789 R14 2.09506 0.00000 0.00000 -0.00013 -0.00013 2.09493 R15 2.91195 0.00001 0.00000 0.00011 0.00011 2.91206 R16 4.29381 0.00001 0.00000 -0.00650 -0.00650 4.28731 R17 2.09480 0.00001 0.00000 0.00012 0.00012 2.09492 R18 2.09781 0.00000 0.00000 0.00005 0.00005 2.09786 R19 4.29276 0.00000 0.00000 -0.00503 -0.00503 4.28774 R20 2.07530 0.00000 0.00000 -0.00007 -0.00007 2.07523 R21 2.07413 0.00000 0.00000 -0.00002 -0.00002 2.07411 R22 2.74503 0.00000 0.00000 -0.00036 -0.00036 2.74467 R23 2.74414 0.00000 0.00000 0.00034 0.00034 2.74448 R24 2.66770 0.00003 0.00000 0.00100 0.00100 2.66870 R25 2.67032 -0.00003 0.00000 -0.00105 -0.00105 2.66927 R26 2.02790 0.00001 0.00000 0.00045 0.00045 2.02835 R27 2.64722 0.00001 0.00000 -0.00001 -0.00002 2.64720 R28 2.02906 -0.00001 0.00000 -0.00046 -0.00046 2.02860 A1 2.05900 0.00000 0.00000 -0.00051 -0.00051 2.05850 A2 2.09663 0.00000 0.00000 0.00029 0.00029 2.09692 A3 2.11445 0.00000 0.00000 0.00011 0.00011 2.11456 A4 2.05797 0.00001 0.00000 0.00037 0.00037 2.05834 A5 2.09729 0.00000 0.00000 -0.00025 -0.00025 2.09704 A6 2.11466 0.00000 0.00000 -0.00009 -0.00009 2.11457 A7 2.10587 0.00000 0.00000 0.00043 0.00043 2.10630 A8 2.09632 0.00001 0.00000 0.00092 0.00091 2.09723 A9 1.67182 0.00000 0.00000 -0.00202 -0.00202 1.66980 A10 1.54548 0.00001 0.00000 -0.00137 -0.00137 1.54411 A11 2.00313 0.00000 0.00000 0.00052 0.00052 2.00365 A12 1.71038 0.00000 0.00000 0.00006 0.00006 1.71044 A13 1.38566 0.00000 0.00000 0.00025 0.00025 1.38590 A14 1.70053 -0.00001 0.00000 -0.00252 -0.00252 1.69800 A15 2.14984 -0.00001 0.00000 -0.00316 -0.00316 2.14668 A16 2.10689 0.00000 0.00000 -0.00031 -0.00031 2.10658 A17 2.09901 -0.00001 0.00000 -0.00132 -0.00133 2.09767 A18 1.66622 0.00000 0.00000 0.00237 0.00237 1.66859 A19 2.00421 0.00000 0.00000 -0.00037 -0.00037 2.00384 A20 1.71133 0.00000 0.00000 -0.00083 -0.00083 1.71050 A21 1.69360 0.00001 0.00000 0.00336 0.00336 1.69697 A22 1.88406 0.00001 0.00000 -0.00049 -0.00050 1.88356 A23 1.91794 0.00000 0.00000 0.00059 0.00060 1.91854 A24 1.96893 -0.00001 0.00000 -0.00008 -0.00008 1.96885 A25 1.84589 0.00000 0.00000 0.00003 0.00003 1.84592 A26 1.91233 0.00000 0.00000 -0.00020 -0.00020 1.91213 A27 1.93005 0.00001 0.00000 0.00014 0.00013 1.93018 A28 2.14765 -0.00001 0.00000 -0.00188 -0.00188 2.14577 A29 1.96881 0.00000 0.00000 -0.00004 -0.00004 1.96877 A30 1.91831 0.00000 0.00000 0.00014 0.00014 1.91845 A31 1.88352 0.00000 0.00000 0.00010 0.00010 1.88362 A32 1.93019 0.00000 0.00000 0.00008 0.00008 1.93026 A33 1.91230 0.00000 0.00000 -0.00015 -0.00015 1.91215 A34 1.84607 0.00000 0.00000 -0.00014 -0.00014 1.84594 A35 2.14620 0.00000 0.00000 -0.00082 -0.00082 2.14537 A36 2.02275 0.00000 0.00000 0.00032 0.00032 2.02307 A37 1.88837 0.00000 0.00000 0.00021 0.00021 1.88857 A38 1.88869 0.00000 0.00000 -0.00007 -0.00007 1.88862 A39 1.89763 -0.00001 0.00000 -0.00005 -0.00005 1.89758 A40 1.89821 0.00000 0.00000 -0.00037 -0.00037 1.89785 A41 1.86183 0.00000 0.00000 -0.00007 -0.00007 1.86176 A42 1.07203 0.00000 0.00000 0.00173 0.00173 1.07376 A43 1.81095 0.00000 0.00000 0.00330 0.00330 1.81424 A44 1.81184 0.00001 0.00000 0.00187 0.00186 1.81370 A45 1.87446 -0.00001 0.00000 0.00002 0.00002 1.87448 A46 1.87457 0.00001 0.00000 -0.00008 -0.00008 1.87449 A47 1.79050 0.00000 0.00000 0.00041 0.00041 1.79091 A48 1.52813 0.00000 0.00000 0.00462 0.00463 1.53276 A49 1.87876 0.00001 0.00000 0.00169 0.00169 1.88045 A50 1.94222 0.00000 0.00000 -0.00123 -0.00124 1.94097 A51 1.90687 -0.00001 0.00000 -0.00071 -0.00071 1.90616 A52 2.30345 0.00000 0.00000 -0.00195 -0.00196 2.30149 A53 1.79159 0.00001 0.00000 -0.00027 -0.00027 1.79132 A54 1.88302 -0.00001 0.00000 -0.00171 -0.00171 1.88131 A55 1.90513 0.00000 0.00000 0.00068 0.00067 1.90580 A56 1.93991 -0.00001 0.00000 0.00078 0.00077 1.94069 A57 2.29881 0.00002 0.00000 0.00190 0.00189 2.30070 D1 0.00229 0.00000 0.00000 -0.00180 -0.00180 0.00049 D2 2.97159 0.00000 0.00000 -0.00161 -0.00161 2.96998 D3 -2.96811 -0.00001 0.00000 -0.00111 -0.00111 -2.96922 D4 0.00120 -0.00001 0.00000 -0.00093 -0.00093 0.00027 D5 -2.95076 -0.00001 0.00000 -0.00237 -0.00237 -2.95313 D6 0.61285 0.00000 0.00000 0.00320 0.00320 0.61605 D7 -1.15759 0.00000 0.00000 -0.00193 -0.00193 -1.15952 D8 0.01780 -0.00001 0.00000 -0.00305 -0.00305 0.01475 D9 -2.70177 0.00001 0.00000 0.00252 0.00252 -2.69925 D10 1.81097 0.00000 0.00000 -0.00261 -0.00261 1.80836 D11 2.95769 0.00000 0.00000 -0.00318 -0.00318 2.95451 D12 -0.61909 0.00000 0.00000 0.00192 0.00193 -0.61716 D13 1.16236 0.00000 0.00000 -0.00208 -0.00208 1.16028 D14 1.61802 -0.00001 0.00000 -0.00256 -0.00256 1.61546 D15 -0.00981 0.00000 0.00000 -0.00336 -0.00336 -0.01317 D16 2.69659 0.00000 0.00000 0.00175 0.00175 2.69835 D17 -1.80515 0.00000 0.00000 -0.00225 -0.00225 -1.80740 D18 -1.34948 -0.00001 0.00000 -0.00273 -0.00273 -1.35221 D19 0.59203 0.00000 0.00000 -0.00389 -0.00389 0.58814 D20 2.75490 0.00000 0.00000 -0.00371 -0.00371 2.75119 D21 -1.52300 0.00000 0.00000 -0.00375 -0.00375 -1.52675 D22 -2.96043 0.00000 0.00000 0.00091 0.00091 -2.95952 D23 -0.79757 0.00000 0.00000 0.00109 0.00108 -0.79648 D24 1.20772 0.00000 0.00000 0.00105 0.00105 1.20877 D25 -1.17322 0.00000 0.00000 -0.00017 -0.00017 -1.17339 D26 0.98965 0.00000 0.00000 0.00001 0.00001 0.98966 D27 2.99493 0.00000 0.00000 -0.00003 -0.00003 2.99491 D28 -1.33013 0.00000 0.00000 0.00000 0.00000 -1.33013 D29 0.83274 0.00000 0.00000 0.00018 0.00017 0.83291 D30 2.83802 0.00000 0.00000 0.00014 0.00014 2.83816 D31 -3.02784 0.00000 0.00000 0.00059 0.00059 -3.02725 D32 -1.01716 0.00000 0.00000 0.00054 0.00054 -1.01662 D33 1.12383 0.00000 0.00000 0.00059 0.00059 1.12443 D34 3.13452 0.00000 0.00000 0.00055 0.00055 3.13506 D35 -0.90816 0.00000 0.00000 0.00060 0.00060 -0.90756 D36 1.10252 0.00000 0.00000 0.00055 0.00055 1.10307 D37 1.53397 0.00000 0.00000 -0.00574 -0.00573 1.52823 D38 -2.74405 0.00000 0.00000 -0.00566 -0.00565 -2.74970 D39 -0.58155 0.00000 0.00000 -0.00509 -0.00509 -0.58664 D40 -1.20915 0.00001 0.00000 -0.00051 -0.00051 -1.20966 D41 0.79602 0.00001 0.00000 -0.00043 -0.00043 0.79559 D42 2.95852 0.00001 0.00000 0.00014 0.00014 2.95866 D43 -2.99421 0.00000 0.00000 -0.00117 -0.00117 -2.99539 D44 -0.98904 0.00000 0.00000 -0.00110 -0.00110 -0.99013 D45 1.17346 0.00001 0.00000 -0.00053 -0.00053 1.17293 D46 3.02707 -0.00001 0.00000 0.00059 0.00059 3.02767 D47 -1.31417 0.00000 0.00000 0.00037 0.00037 -1.31380 D48 1.01663 -0.00001 0.00000 0.00053 0.00053 1.01716 D49 -1.12463 0.00000 0.00000 0.00065 0.00065 -1.12399 D50 0.81731 0.00000 0.00000 0.00043 0.00043 0.81773 D51 -3.13508 0.00000 0.00000 0.00058 0.00059 -3.13449 D52 0.90715 0.00000 0.00000 0.00083 0.00083 0.90798 D53 2.84909 0.00000 0.00000 0.00062 0.00061 2.84970 D54 -1.10330 0.00000 0.00000 0.00077 0.00077 -1.10253 D55 1.72695 -0.00001 0.00000 -0.00485 -0.00485 1.72209 D56 -2.52691 0.00000 0.00000 -0.00512 -0.00512 -2.53203 D57 -0.45803 0.00000 0.00000 -0.00527 -0.00527 -0.46330 D58 -0.00607 0.00000 0.00000 0.00523 0.00523 -0.00085 D59 -2.16238 0.00000 0.00000 0.00502 0.00502 -2.15736 D60 2.09252 0.00000 0.00000 0.00523 0.00523 2.09775 D61 -2.10545 0.00000 0.00000 0.00605 0.00605 -2.09940 D62 2.02143 0.00000 0.00000 0.00584 0.00584 2.02727 D63 -0.00686 0.00000 0.00000 0.00605 0.00605 -0.00081 D64 2.14974 0.00000 0.00000 0.00605 0.00605 2.15579 D65 -0.00657 0.00000 0.00000 0.00584 0.00584 -0.00073 D66 -2.03486 0.00000 0.00000 0.00605 0.00605 -2.02880 D67 0.50589 0.00000 0.00000 0.00294 0.00294 0.50883 D68 -1.21191 -0.00001 0.00000 0.00220 0.00220 -1.20972 D69 -1.71672 0.00000 0.00000 -0.00425 -0.00425 -1.72097 D70 0.46846 0.00000 0.00000 -0.00415 -0.00414 0.46431 D71 2.53749 0.00000 0.00000 -0.00436 -0.00436 2.53313 D72 -0.51038 0.00000 0.00000 0.00115 0.00115 -0.50923 D73 1.20594 0.00000 0.00000 0.00428 0.00428 1.21022 D74 -2.58748 0.00000 0.00000 0.00070 0.00070 -2.58678 D75 2.58825 0.00000 0.00000 -0.00189 -0.00189 2.58636 D76 -0.45681 0.00000 0.00000 0.00116 0.00117 -0.45564 D77 -1.56427 0.00000 0.00000 -0.00142 -0.00143 -1.56569 D78 1.56415 0.00000 0.00000 0.00086 0.00086 1.56501 D79 0.45670 0.00000 0.00000 -0.00173 -0.00173 0.45496 D80 -2.08405 -0.00001 0.00000 -0.00322 -0.00322 -2.08727 D81 1.98880 -0.00001 0.00000 -0.00373 -0.00373 1.98507 D82 -0.05552 0.00000 0.00000 -0.00323 -0.00324 -0.05876 D83 2.08543 0.00000 0.00000 0.00206 0.00206 2.08749 D84 -1.98681 0.00001 0.00000 0.00217 0.00217 -1.98464 D85 0.05712 0.00000 0.00000 0.00189 0.00189 0.05901 D86 -1.95650 0.00000 0.00000 0.00159 0.00160 -1.95491 D87 2.71580 0.00000 0.00000 -0.00336 -0.00336 2.71245 D88 0.03346 0.00001 0.00000 0.00342 0.00342 0.03688 D89 1.95688 -0.00001 0.00000 -0.00161 -0.00162 1.95526 D90 -0.03773 0.00000 0.00000 0.00018 0.00018 -0.03756 D91 -2.70508 -0.00001 0.00000 -0.00557 -0.00556 -2.71065 D92 0.00014 0.00000 0.00000 -0.00045 -0.00045 -0.00031 D93 1.93465 0.00000 0.00000 -0.00128 -0.00129 1.93336 D94 -1.81411 0.00001 0.00000 0.00552 0.00553 -1.80858 D95 -1.93182 -0.00001 0.00000 -0.00143 -0.00143 -1.93325 D96 0.00268 -0.00001 0.00000 -0.00226 -0.00226 0.00042 D97 2.53711 0.00000 0.00000 0.00454 0.00455 2.54166 D98 1.79888 0.00000 0.00000 0.00688 0.00688 1.80576 D99 -2.54980 0.00000 0.00000 0.00605 0.00604 -2.54376 D100 -0.01537 0.00001 0.00000 0.01285 0.01285 -0.00252 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009147 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-9.773730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029887 -0.683588 -0.702751 2 6 0 -2.021754 0.722643 -0.684385 3 6 0 -1.084192 1.358269 0.122596 4 6 0 -1.100468 -1.350964 0.087479 5 1 0 -2.631129 -1.215678 -1.433094 6 1 0 -2.616825 1.280631 -1.400254 7 1 0 -0.919185 2.432369 0.043089 8 1 0 -0.946847 -2.424165 -0.020771 9 6 0 -0.699481 -0.786448 1.426393 10 1 0 -1.416727 -1.164045 2.184963 11 1 0 0.291088 -1.185834 1.723438 12 6 0 -0.690841 0.754389 1.446635 13 1 0 0.303844 1.134779 1.754633 14 1 0 -1.404516 1.119979 2.214372 15 6 0 2.363133 -0.017851 0.346921 16 1 0 3.403953 -0.018612 -0.003298 17 1 0 2.223322 -0.032255 1.435455 18 8 0 1.691112 -1.171576 -0.224758 19 8 0 1.703581 1.158188 -0.192660 20 6 0 0.620867 -0.690452 -1.010532 21 1 0 0.352841 -1.394926 -1.774711 22 6 0 0.627943 0.710235 -0.991125 23 1 0 0.368834 1.437753 -1.736751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406374 0.000000 3 C 2.396814 1.390778 0.000000 4 C 1.390566 2.396745 2.709510 0.000000 5 H 1.085362 2.165408 3.382069 2.161797 0.000000 6 H 2.165448 1.085325 2.161959 3.382009 2.496567 7 H 3.391036 2.160565 1.089605 3.787934 4.291633 8 H 2.160482 3.390901 3.787642 1.089531 2.508366 9 C 2.512730 2.912240 2.539233 1.507369 3.477379 10 H 2.990935 3.486948 3.275059 2.129413 3.816775 11 H 3.394932 3.845664 3.305533 2.154079 4.301619 12 C 2.912161 2.512684 1.507473 2.539215 3.992332 13 H 3.845972 3.395154 2.154098 3.306118 4.929535 14 H 3.486194 2.990259 2.129534 3.274397 4.501541 15 C 4.565484 4.564993 3.718612 3.720353 5.435613 16 H 5.518881 5.518301 4.696286 4.698214 6.316605 17 H 4.804784 4.804609 3.820576 3.821467 5.761489 18 O 3.783179 4.193411 3.771351 2.814710 4.488183 19 O 4.194176 3.782805 2.812667 3.773196 5.095451 20 C 2.668572 3.014408 2.896285 2.145902 3.321129 21 H 2.707858 3.363274 3.639357 2.362581 3.008805 22 C 3.014957 2.667422 2.142831 2.898160 3.811302 23 H 3.364983 2.708094 2.361096 3.641923 4.016551 6 7 8 9 10 6 H 0.000000 7 H 2.508330 0.000000 8 H 4.291540 4.857032 0.000000 9 C 3.992363 3.510354 2.199452 0.000000 10 H 4.502273 4.215373 2.583399 1.110158 0.000000 11 H 4.929185 4.168900 2.471479 1.108589 1.769212 12 C 3.477229 2.199477 3.510274 1.540994 2.180007 13 H 4.301732 2.471624 4.169217 2.192149 2.903471 14 H 3.815891 2.583096 4.215006 2.180011 2.284246 15 C 5.434948 4.107250 4.108711 3.337005 4.356547 16 H 6.315797 4.969807 4.971565 4.412682 5.416592 17 H 5.761245 4.229469 4.229870 3.018553 3.884928 18 O 5.094451 4.458005 2.927357 2.930795 3.932617 19 O 4.487670 2.925408 4.459548 3.489648 4.558748 20 C 3.810473 3.637841 2.538329 2.773290 3.819329 21 H 4.014691 4.423871 2.413468 3.424133 4.343235 22 C 3.319827 2.535536 3.639508 3.137914 4.216769 23 H 3.008667 2.411656 4.426061 4.011713 5.033629 11 12 13 14 15 11 H 0.000000 12 C 2.192092 0.000000 13 H 2.320858 1.108584 0.000000 14 H 2.903939 1.110139 1.769201 0.000000 15 C 2.748154 3.336537 2.747886 4.356284 0.000000 16 H 3.746192 4.412162 3.745839 5.416256 1.098163 17 H 2.268746 3.018489 2.268973 3.885301 1.097571 18 O 2.399112 3.489498 3.340925 4.558892 1.452415 19 O 3.340809 2.929777 2.398283 3.931352 1.452317 20 C 2.797990 3.137804 3.328380 4.216615 2.308801 21 H 3.504936 4.010722 4.342589 5.032477 3.230933 22 C 3.328273 2.771969 2.797225 3.817589 2.308974 23 H 4.343059 3.424009 3.505108 4.342479 3.230743 16 17 18 19 20 16 H 0.000000 17 H 1.861206 0.000000 18 O 2.076583 2.082693 0.000000 19 O 2.076531 2.082797 2.330018 0.000000 20 C 3.035039 2.997322 1.412213 2.293176 0.000000 21 H 3.787008 3.957365 2.059905 3.293292 1.073354 22 C 3.035334 2.997469 2.293221 1.412517 1.400840 23 H 3.786529 3.957643 3.292892 2.060078 2.262779 21 22 23 21 H 0.000000 22 C 2.263049 0.000000 23 H 2.832979 1.073488 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 -2.023914 -0.702091 -0.702742 2 6 0 -2.022854 0.704283 -0.702094 3 6 0 -1.092479 1.354734 0.101385 4 6 0 -1.095129 -1.354774 0.100400 5 1 0 -2.618870 -1.246359 -1.429248 6 1 0 -2.617124 1.250207 -1.427862 7 1 0 -0.932414 2.428563 0.009131 8 1 0 -0.935646 -2.428468 0.006466 9 6 0 -0.703606 -0.771421 1.434030 10 1 0 -1.422728 -1.143029 2.193781 11 1 0 0.287446 -1.162047 1.740949 12 6 0 -0.702716 0.769573 1.434856 13 1 0 0.288525 1.158810 1.742902 14 1 0 -1.422003 1.141217 2.194406 15 6 0 2.360478 -0.001102 0.359973 16 1 0 3.403017 -0.001043 0.014900 17 1 0 2.215335 -0.002489 1.447903 18 8 0 1.697042 -1.165303 -0.200382 19 8 0 1.697784 1.164713 -0.197644 20 6 0 0.628338 -0.699507 -0.997408 21 1 0 0.367613 -1.414894 -1.753935 22 6 0 0.628363 0.701332 -0.995654 23 1 0 0.369353 1.418083 -1.751669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998893 1.0979270 1.0233588 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3713323663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002729 0.000085 -0.000928 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543280247024E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9999 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 -0.000017574 0.000104320 -0.000057414 2 6 0.000011712 -0.000075687 -0.000030913 3 6 0.000027911 0.000007418 -0.000011108 4 6 0.000106011 -0.000019359 -0.000016840 5 1 -0.000007452 0.000000996 0.000006891 6 1 -0.000007287 -0.000000202 0.000006510 7 1 -0.000009826 0.000003212 0.000006939 8 1 -0.000015982 -0.000012179 0.000007862 9 6 -0.000008923 0.000012217 0.000024854 10 1 0.000010708 -0.000003897 0.000008460 11 1 -0.000007704 -0.000003513 -0.000026769 12 6 -0.000007313 -0.000010662 0.000012411 13 1 -0.000008030 -0.000002619 -0.000016199 14 1 0.000005310 0.000005000 0.000004609 15 6 -0.000002418 -0.000008529 0.000002675 16 1 -0.000000746 0.000000149 -0.000001612 17 1 0.000028225 0.000007808 0.000017376 18 8 0.000027207 -0.000006895 0.000018105 19 8 -0.000008102 0.000000192 -0.000005131 20 6 -0.000054373 -0.000074839 0.000037497 21 1 -0.000033166 -0.000008408 -0.000006611 22 6 -0.000029804 0.000087269 0.000020792 23 1 0.000001617 -0.000001792 -0.000002382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106011 RMS 0.000029521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077753 RMS 0.000011671 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08161 0.00099 0.00151 0.00184 0.00334 Eigenvalues --- 0.00696 0.00936 0.01002 0.01234 0.01437 Eigenvalues --- 0.01597 0.01616 0.01712 0.01834 0.01991 Eigenvalues --- 0.02208 0.02274 0.02439 0.02915 0.02987 Eigenvalues --- 0.03086 0.03466 0.03859 0.03943 0.04426 Eigenvalues --- 0.04543 0.04710 0.05042 0.05234 0.05388 Eigenvalues --- 0.05788 0.05964 0.06424 0.07538 0.09353 Eigenvalues --- 0.10117 0.10236 0.10554 0.12773 0.15628 Eigenvalues --- 0.18420 0.20090 0.22163 0.22732 0.23169 Eigenvalues --- 0.23563 0.24232 0.24967 0.26097 0.26339 Eigenvalues --- 0.26457 0.26615 0.27661 0.28277 0.29204 Eigenvalues --- 0.30043 0.32625 0.32724 0.35406 0.39849 Eigenvalues --- 0.50671 0.52100 0.60074 Eigenvectors required to have negative eigenvalues: R12 R8 D97 D91 D99 1 0.55561 0.50262 0.20844 -0.18239 -0.16801 D94 R9 R1 D87 D98 1 0.16574 0.15108 0.14037 0.13922 -0.13817 RFO step: Lambda0=8.402014084D-08 Lambda=-3.46262154D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043860 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65766 -0.00006 0.00000 -0.00007 -0.00007 2.65760 R2 2.62779 0.00007 0.00000 0.00009 0.00009 2.62788 R3 2.05104 0.00000 0.00000 -0.00002 -0.00002 2.05102 R4 2.62819 0.00002 0.00000 -0.00015 -0.00015 2.62803 R5 2.05097 0.00000 0.00000 0.00003 0.00003 2.05099 R6 2.05905 0.00000 0.00000 -0.00002 -0.00002 2.05903 R7 2.84871 0.00001 0.00000 -0.00003 -0.00003 2.84868 R8 4.04936 -0.00003 0.00000 0.00191 0.00191 4.05128 R9 4.46182 -0.00001 0.00000 0.00038 0.00038 4.46221 R10 2.05891 0.00001 0.00000 0.00006 0.00006 2.05897 R11 2.84851 0.00001 0.00000 0.00009 0.00009 2.84860 R12 4.05517 -0.00008 0.00000 -0.00165 -0.00165 4.05352 R13 2.09789 0.00000 0.00000 -0.00003 -0.00003 2.09786 R14 2.09493 -0.00001 0.00000 0.00001 0.00001 2.09494 R15 2.91206 0.00000 0.00000 -0.00002 -0.00002 2.91204 R16 4.28731 0.00001 0.00000 0.00288 0.00288 4.29019 R17 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R18 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09784 R19 4.28774 0.00001 0.00000 0.00235 0.00235 4.29008 R20 2.07523 0.00000 0.00000 0.00003 0.00003 2.07526 R21 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R22 2.74467 0.00001 0.00000 -0.00006 -0.00006 2.74461 R23 2.74448 0.00002 0.00000 0.00007 0.00007 2.74455 R24 2.66870 0.00003 0.00000 0.00021 0.00021 2.66890 R25 2.66927 -0.00001 0.00000 -0.00015 -0.00015 2.66912 R26 2.02835 0.00002 0.00000 0.00009 0.00009 2.02844 R27 2.64720 0.00006 0.00000 0.00002 0.00002 2.64722 R28 2.02860 0.00000 0.00000 -0.00007 -0.00007 2.02852 A1 2.05850 0.00000 0.00000 0.00001 0.00001 2.05850 A2 2.09692 0.00000 0.00000 0.00003 0.00003 2.09695 A3 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11455 A4 2.05834 0.00001 0.00000 0.00011 0.00011 2.05845 A5 2.09704 0.00000 0.00000 -0.00004 -0.00004 2.09700 A6 2.11457 0.00000 0.00000 -0.00002 -0.00002 2.11455 A7 2.10630 0.00000 0.00000 0.00003 0.00003 2.10633 A8 2.09723 0.00000 0.00000 0.00030 0.00030 2.09752 A9 1.66980 -0.00001 0.00000 -0.00052 -0.00052 1.66928 A10 1.54411 -0.00001 0.00000 -0.00052 -0.00052 1.54359 A11 2.00365 0.00000 0.00000 -0.00001 -0.00001 2.00364 A12 1.71044 0.00000 0.00000 0.00035 0.00035 1.71079 A13 1.38590 0.00000 0.00000 0.00043 0.00043 1.38633 A14 1.69800 0.00000 0.00000 -0.00059 -0.00059 1.69741 A15 2.14668 0.00000 0.00000 -0.00064 -0.00064 2.14603 A16 2.10658 0.00000 0.00000 -0.00013 -0.00013 2.10645 A17 2.09767 0.00000 0.00000 -0.00001 -0.00001 2.09766 A18 1.66859 -0.00001 0.00000 0.00023 0.00023 1.66882 A19 2.00384 0.00000 0.00000 -0.00011 -0.00011 2.00373 A20 1.71050 0.00000 0.00000 0.00029 0.00029 1.71079 A21 1.69697 0.00001 0.00000 0.00009 0.00009 1.69706 A22 1.88356 0.00001 0.00000 0.00011 0.00011 1.88367 A23 1.91854 0.00000 0.00000 -0.00022 -0.00022 1.91832 A24 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A25 1.84592 0.00000 0.00000 0.00002 0.00002 1.84594 A26 1.91213 0.00000 0.00000 0.00010 0.00010 1.91222 A27 1.93018 0.00000 0.00000 -0.00001 -0.00001 1.93017 A28 2.14577 0.00000 0.00000 0.00045 0.00045 2.14622 A29 1.96877 0.00000 0.00000 0.00005 0.00005 1.96882 A30 1.91845 0.00000 0.00000 -0.00020 -0.00020 1.91825 A31 1.88362 0.00000 0.00000 0.00011 0.00011 1.88373 A32 1.93026 0.00000 0.00000 -0.00005 -0.00005 1.93021 A33 1.91215 0.00000 0.00000 0.00009 0.00009 1.91224 A34 1.84594 0.00000 0.00000 0.00001 0.00001 1.84594 A35 2.14537 0.00000 0.00000 0.00082 0.00082 2.14619 A36 2.02307 0.00000 0.00000 -0.00013 -0.00013 2.02293 A37 1.88857 0.00000 0.00000 -0.00001 -0.00001 1.88856 A38 1.88862 0.00000 0.00000 -0.00005 -0.00005 1.88857 A39 1.89758 0.00000 0.00000 0.00017 0.00017 1.89775 A40 1.89785 0.00000 0.00000 0.00002 0.00002 1.89787 A41 1.86176 0.00001 0.00000 0.00001 0.00001 1.86177 A42 1.07376 0.00000 0.00000 -0.00076 -0.00076 1.07300 A43 1.81424 -0.00001 0.00000 -0.00126 -0.00126 1.81299 A44 1.81370 -0.00001 0.00000 -0.00103 -0.00103 1.81267 A45 1.87448 0.00000 0.00000 0.00003 0.00003 1.87451 A46 1.87449 0.00001 0.00000 0.00003 0.00003 1.87451 A47 1.79091 0.00001 0.00000 0.00022 0.00022 1.79113 A48 1.53276 -0.00001 0.00000 0.00003 0.00003 1.53279 A49 1.88045 0.00001 0.00000 0.00027 0.00027 1.88072 A50 1.94097 0.00001 0.00000 -0.00001 -0.00001 1.94096 A51 1.90616 -0.00001 0.00000 -0.00011 -0.00011 1.90606 A52 2.30149 0.00000 0.00000 -0.00016 -0.00016 2.30132 A53 1.79132 0.00001 0.00000 -0.00005 -0.00005 1.79127 A54 1.88131 -0.00001 0.00000 -0.00025 -0.00025 1.88106 A55 1.90580 0.00000 0.00000 0.00011 0.00011 1.90591 A56 1.94069 0.00000 0.00000 0.00017 0.00017 1.94085 A57 2.30070 0.00000 0.00000 0.00032 0.00031 2.30101 D1 0.00049 0.00000 0.00000 -0.00030 -0.00030 0.00019 D2 2.96998 0.00001 0.00000 0.00003 0.00003 2.97000 D3 -2.96922 -0.00001 0.00000 -0.00048 -0.00048 -2.96970 D4 0.00027 0.00000 0.00000 -0.00015 -0.00015 0.00012 D5 -2.95313 -0.00001 0.00000 -0.00075 -0.00075 -2.95388 D6 0.61605 -0.00001 0.00000 -0.00005 -0.00005 0.61600 D7 -1.15952 -0.00001 0.00000 -0.00029 -0.00029 -1.15982 D8 0.01475 0.00000 0.00000 -0.00057 -0.00057 0.01419 D9 -2.69925 0.00000 0.00000 0.00014 0.00014 -2.69912 D10 1.80836 0.00000 0.00000 -0.00011 -0.00011 1.80825 D11 2.95451 0.00000 0.00000 -0.00008 -0.00008 2.95443 D12 -0.61716 0.00001 0.00000 0.00078 0.00078 -0.61639 D13 1.16028 0.00000 0.00000 -0.00017 -0.00017 1.16010 D14 1.61546 0.00000 0.00000 -0.00026 -0.00026 1.61520 D15 -0.01317 0.00000 0.00000 -0.00040 -0.00040 -0.01357 D16 2.69835 0.00000 0.00000 0.00045 0.00045 2.69880 D17 -1.80740 0.00000 0.00000 -0.00050 -0.00050 -1.80790 D18 -1.35221 0.00000 0.00000 -0.00058 -0.00058 -1.35280 D19 0.58814 -0.00001 0.00000 -0.00094 -0.00094 0.58721 D20 2.75119 -0.00001 0.00000 -0.00112 -0.00112 2.75006 D21 -1.52675 -0.00001 0.00000 -0.00116 -0.00116 -1.52791 D22 -2.95952 0.00000 0.00000 -0.00013 -0.00013 -2.95965 D23 -0.79648 0.00000 0.00000 -0.00031 -0.00031 -0.79680 D24 1.20877 -0.00001 0.00000 -0.00035 -0.00035 1.20842 D25 -1.17339 0.00000 0.00000 -0.00003 -0.00003 -1.17342 D26 0.98966 0.00000 0.00000 -0.00022 -0.00022 0.98943 D27 2.99491 0.00000 0.00000 -0.00026 -0.00026 2.99465 D28 -1.33013 0.00000 0.00000 0.00010 0.00010 -1.33003 D29 0.83291 0.00000 0.00000 -0.00008 -0.00008 0.83283 D30 2.83816 0.00000 0.00000 -0.00012 -0.00012 2.83804 D31 -3.02725 0.00000 0.00000 -0.00016 -0.00016 -3.02741 D32 -1.01662 0.00000 0.00000 -0.00016 -0.00016 -1.01677 D33 1.12443 0.00000 0.00000 -0.00014 -0.00014 1.12429 D34 3.13506 0.00000 0.00000 -0.00014 -0.00014 3.13492 D35 -0.90756 0.00000 0.00000 -0.00008 -0.00008 -0.90764 D36 1.10307 0.00000 0.00000 -0.00008 -0.00008 1.10299 D37 1.52823 0.00001 0.00000 0.00006 0.00006 1.52830 D38 -2.74970 0.00001 0.00000 0.00003 0.00003 -2.74967 D39 -0.58664 0.00001 0.00000 -0.00014 -0.00014 -0.58678 D40 -1.20966 0.00001 0.00000 0.00073 0.00073 -1.20892 D41 0.79559 0.00001 0.00000 0.00070 0.00070 0.79629 D42 2.95866 0.00001 0.00000 0.00053 0.00053 2.95919 D43 -2.99539 0.00000 0.00000 0.00038 0.00038 -2.99500 D44 -0.99013 0.00000 0.00000 0.00035 0.00035 -0.98979 D45 1.17293 0.00000 0.00000 0.00018 0.00018 1.17311 D46 3.02767 -0.00001 0.00000 -0.00007 -0.00007 3.02760 D47 -1.31380 0.00000 0.00000 -0.00006 -0.00006 -1.31386 D48 1.01716 -0.00001 0.00000 -0.00016 -0.00016 1.01700 D49 -1.12399 -0.00001 0.00000 -0.00009 -0.00009 -1.12408 D50 0.81773 0.00000 0.00000 -0.00009 -0.00009 0.81765 D51 -3.13449 0.00000 0.00000 -0.00018 -0.00018 -3.13467 D52 0.90798 0.00000 0.00000 -0.00013 -0.00013 0.90785 D53 2.84970 0.00000 0.00000 -0.00012 -0.00012 2.84958 D54 -1.10253 0.00000 0.00000 -0.00022 -0.00022 -1.10274 D55 1.72209 0.00000 0.00000 -0.00019 -0.00020 1.72190 D56 -2.53203 0.00001 0.00000 -0.00017 -0.00017 -2.53220 D57 -0.46330 0.00001 0.00000 -0.00005 -0.00005 -0.46335 D58 -0.00085 0.00000 0.00000 0.00062 0.00062 -0.00023 D59 -2.15736 0.00000 0.00000 0.00089 0.00089 -2.15647 D60 2.09775 0.00000 0.00000 0.00086 0.00086 2.09861 D61 -2.09940 0.00000 0.00000 0.00041 0.00041 -2.09900 D62 2.02727 0.00000 0.00000 0.00067 0.00067 2.02795 D63 -0.00081 0.00000 0.00000 0.00064 0.00064 -0.00016 D64 2.15579 0.00000 0.00000 0.00033 0.00033 2.15612 D65 -0.00073 0.00000 0.00000 0.00060 0.00060 -0.00012 D66 -2.02880 0.00000 0.00000 0.00057 0.00057 -2.02823 D67 0.50883 -0.00001 0.00000 -0.00036 -0.00035 0.50848 D68 -1.20972 -0.00001 0.00000 0.00032 0.00032 -1.20940 D69 -1.72097 -0.00001 0.00000 -0.00064 -0.00064 -1.72160 D70 0.46431 0.00000 0.00000 -0.00076 -0.00076 0.46355 D71 2.53313 0.00000 0.00000 -0.00067 -0.00067 2.53245 D72 -0.50923 0.00001 0.00000 0.00068 0.00067 -0.50856 D73 1.21022 -0.00001 0.00000 -0.00037 -0.00037 1.20985 D74 -2.58678 0.00000 0.00000 -0.00048 -0.00048 -2.58726 D75 2.58636 0.00000 0.00000 0.00067 0.00066 2.58703 D76 -0.45564 0.00000 0.00000 -0.00046 -0.00046 -0.45610 D77 -1.56569 0.00000 0.00000 0.00069 0.00068 -1.56501 D78 1.56501 0.00000 0.00000 -0.00034 -0.00034 1.56467 D79 0.45496 0.00001 0.00000 0.00081 0.00081 0.45577 D80 -2.08727 0.00000 0.00000 0.00098 0.00098 -2.08629 D81 1.98507 0.00000 0.00000 0.00104 0.00104 1.98611 D82 -0.05876 0.00000 0.00000 0.00092 0.00092 -0.05783 D83 2.08749 0.00000 0.00000 -0.00113 -0.00113 2.08637 D84 -1.98464 0.00000 0.00000 -0.00131 -0.00131 -1.98596 D85 0.05901 0.00000 0.00000 -0.00109 -0.00109 0.05791 D86 -1.95491 -0.00001 0.00000 -0.00078 -0.00078 -1.95568 D87 2.71245 0.00000 0.00000 -0.00090 -0.00090 2.71155 D88 0.03688 0.00000 0.00000 -0.00041 -0.00041 0.03648 D89 1.95526 -0.00001 0.00000 0.00060 0.00060 1.95587 D90 -0.03756 0.00000 0.00000 0.00087 0.00087 -0.03669 D91 -2.71065 0.00001 0.00000 -0.00015 -0.00015 -2.71079 D92 -0.00031 0.00000 0.00000 0.00018 0.00018 -0.00013 D93 1.93336 0.00000 0.00000 0.00005 0.00005 1.93341 D94 -1.80858 0.00000 0.00000 0.00128 0.00128 -1.80731 D95 -1.93325 -0.00001 0.00000 -0.00016 -0.00016 -1.93341 D96 0.00042 0.00000 0.00000 -0.00029 -0.00029 0.00013 D97 2.54166 -0.00001 0.00000 0.00093 0.00093 2.54260 D98 1.80576 -0.00001 0.00000 0.00041 0.00041 1.80616 D99 -2.54376 -0.00001 0.00000 0.00028 0.00028 -2.54348 D100 -0.00252 -0.00001 0.00000 0.00150 0.00150 -0.00102 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003035 0.001800 NO RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.311190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029678 -0.683432 -0.703192 2 6 0 -2.021840 0.722763 -0.684589 3 6 0 -1.084942 1.358541 0.122902 4 6 0 -1.100274 -1.350777 0.087169 5 1 0 -2.630753 -1.215551 -1.433637 6 1 0 -2.616899 1.280720 -1.400516 7 1 0 -0.920125 2.432670 0.043560 8 1 0 -0.947002 -2.424084 -0.020846 9 6 0 -0.699662 -0.786347 1.426285 10 1 0 -1.416895 -1.164158 2.184736 11 1 0 0.290941 -1.185703 1.723273 12 6 0 -0.691105 0.754477 1.446693 13 1 0 0.303777 1.134842 1.754126 14 1 0 -1.404320 1.120031 2.214860 15 6 0 2.363562 -0.017964 0.346827 16 1 0 3.404066 -0.018832 -0.004382 17 1 0 2.224928 -0.032007 1.435511 18 8 0 1.690997 -1.171777 -0.223959 19 8 0 1.703570 1.158013 -0.192451 20 6 0 0.620726 -0.690750 -1.009953 21 1 0 0.352893 -1.395300 -1.774196 22 6 0 0.628137 0.709950 -0.990988 23 1 0 0.368565 1.437516 -1.736348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406339 0.000000 3 C 2.396792 1.390696 0.000000 4 C 1.390616 2.396761 2.709598 0.000000 5 H 1.085354 2.165388 3.382055 2.161829 0.000000 6 H 2.165405 1.085340 2.161886 3.382031 2.496529 7 H 3.390994 2.160501 1.089593 3.787985 4.291606 8 H 2.160475 3.390940 3.787868 1.089563 2.508296 9 C 2.512808 2.912277 2.539251 1.507416 3.477425 10 H 2.991108 3.487041 3.274960 2.129522 3.816899 11 H 3.394890 3.845647 3.305665 2.153965 4.301542 12 C 2.912278 2.512812 1.507456 2.539256 3.992436 13 H 3.845717 3.394943 2.153944 3.305814 4.929264 14 H 3.486915 2.990980 2.129596 3.274814 4.502290 15 C 4.565736 4.565550 3.719823 3.720480 5.435757 16 H 5.518659 5.518433 4.697292 4.698036 6.316166 17 H 4.806254 4.806198 3.822539 3.822846 5.762849 18 O 3.783063 4.193641 3.772090 2.814256 4.488069 19 O 4.193915 3.782899 2.813443 3.772766 5.095165 20 C 2.668108 3.014471 2.896940 2.145030 3.320699 21 H 2.707480 3.363449 3.640053 2.361854 3.008394 22 C 3.014684 2.667662 2.143842 2.897659 3.811018 23 H 3.364135 2.707601 2.361299 3.641055 4.015757 6 7 8 9 10 6 H 0.000000 7 H 2.508264 0.000000 8 H 4.291575 4.857256 0.000000 9 C 3.992414 3.510357 2.199443 0.000000 10 H 4.502385 4.215280 2.583177 1.110140 0.000000 11 H 4.929182 4.169022 2.471445 1.108595 1.769214 12 C 3.477386 2.199446 3.510328 1.540983 2.180055 13 H 4.301557 2.471503 4.169044 2.192108 2.903711 14 H 3.816689 2.583024 4.215243 2.180062 2.284422 15 C 5.435511 4.108549 4.109067 3.337511 4.357008 16 H 6.315857 4.970995 4.971650 4.413216 5.417165 17 H 5.762776 4.231255 4.231329 3.020322 3.886641 18 O 5.094801 4.458875 2.927212 2.930378 3.932030 19 O 4.487865 2.926470 4.459418 3.489466 4.558597 20 C 3.810702 3.638663 2.537824 2.772692 3.818646 21 H 4.015019 4.424722 2.412956 3.423707 4.342662 22 C 3.320203 2.536763 3.639287 3.137701 4.216594 23 H 3.008382 2.412287 4.425565 4.011101 5.033039 11 12 13 14 15 11 H 0.000000 12 C 2.192079 0.000000 13 H 2.320786 1.108595 0.000000 14 H 2.903787 1.110129 1.769206 0.000000 15 C 2.748449 3.337267 2.748120 4.356777 0.000000 16 H 3.746722 4.412941 3.746346 5.416883 1.098180 17 H 2.270270 3.020253 2.270214 3.886646 1.097565 18 O 2.398346 3.489404 3.340312 4.558641 1.452386 19 O 3.340438 2.929864 2.397732 3.931357 1.452354 20 C 2.797188 3.137625 3.327668 4.216534 2.308889 21 H 3.504291 4.010684 4.342013 5.032618 3.230879 22 C 3.327825 2.772123 2.796675 3.817919 2.308963 23 H 4.342382 3.423623 3.504172 4.342346 3.230798 16 17 18 19 20 16 H 0.000000 17 H 1.861138 0.000000 18 O 2.076559 2.082785 0.000000 19 O 2.076541 2.082840 2.330037 0.000000 20 C 3.034737 2.997949 1.412322 2.293204 0.000000 21 H 3.786365 3.957941 2.060029 3.293274 1.073402 22 C 3.034847 2.998023 2.293230 1.412437 1.400848 23 H 3.786149 3.958065 3.293108 2.060092 2.262908 21 22 23 21 H 0.000000 22 C 2.263018 0.000000 23 H 2.833112 1.073449 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 -2.023605 -0.702773 -0.702595 2 6 0 -2.023199 0.703566 -0.702386 3 6 0 -1.093525 1.354794 0.101133 4 6 0 -1.094538 -1.354803 0.100837 5 1 0 -2.618376 -1.247570 -1.428844 6 1 0 -2.617716 1.248959 -1.428375 7 1 0 -0.933939 2.428649 0.008503 8 1 0 -0.935147 -2.428606 0.007624 9 6 0 -0.703320 -0.770797 1.434324 10 1 0 -1.422207 -1.142440 2.194255 11 1 0 0.287917 -1.160994 1.741209 12 6 0 -0.702906 0.770186 1.434577 13 1 0 0.288487 1.159791 1.741709 14 1 0 -1.421704 1.141982 2.194501 15 6 0 2.361003 -0.000423 0.359413 16 1 0 3.403174 -0.000388 0.013178 17 1 0 2.217214 -0.000958 1.447518 18 8 0 1.697223 -1.165141 -0.199383 19 8 0 1.697480 1.164896 -0.198351 20 6 0 0.628245 -0.700098 -0.996676 21 1 0 0.367770 -1.415989 -1.752879 22 6 0 0.628251 0.700750 -0.996034 23 1 0 0.368468 1.417123 -1.752086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999678 1.0978658 1.0232640 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3680646468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000254 -0.000038 -0.000114 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543297913600E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9999 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 -0.000013214 0.000032745 -0.000024582 2 6 -0.000003333 -0.000021549 -0.000012441 3 6 0.000010859 0.000006383 0.000006525 4 6 0.000042033 -0.000009533 0.000004161 5 1 -0.000002862 -0.000000520 0.000002064 6 1 -0.000002890 0.000000493 0.000001841 7 1 -0.000002201 -0.000000307 0.000000994 8 1 -0.000005021 -0.000003386 0.000001798 9 6 -0.000002914 0.000007176 0.000007357 10 1 0.000004473 -0.000000922 0.000003145 11 1 -0.000004495 0.000000431 -0.000010845 12 6 -0.000002178 -0.000007151 -0.000000780 13 1 -0.000004629 -0.000003137 -0.000003430 14 1 0.000001093 0.000001406 0.000000296 15 6 -0.000002449 -0.000002376 -0.000002953 16 1 -0.000000166 -0.000000068 -0.000000137 17 1 0.000011456 0.000004031 0.000008530 18 8 0.000006196 -0.000002187 0.000004171 19 8 -0.000002166 -0.000000534 -0.000002928 20 6 -0.000015155 -0.000030830 0.000013608 21 1 -0.000009777 -0.000001084 -0.000002535 22 6 -0.000004421 0.000032016 0.000008066 23 1 0.000001762 -0.000001099 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042033 RMS 0.000010710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030863 RMS 0.000004132 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08194 0.00131 0.00151 0.00173 0.00307 Eigenvalues --- 0.00655 0.00935 0.00999 0.01225 0.01428 Eigenvalues --- 0.01581 0.01605 0.01712 0.01831 0.01982 Eigenvalues --- 0.02206 0.02273 0.02432 0.02913 0.02978 Eigenvalues --- 0.03086 0.03465 0.03851 0.03941 0.04425 Eigenvalues --- 0.04540 0.04709 0.05045 0.05231 0.05384 Eigenvalues --- 0.05788 0.05925 0.06420 0.07538 0.09352 Eigenvalues --- 0.10115 0.10235 0.10553 0.12773 0.15629 Eigenvalues --- 0.18419 0.20092 0.22163 0.22732 0.23169 Eigenvalues --- 0.23564 0.24232 0.24967 0.26098 0.26339 Eigenvalues --- 0.26457 0.26615 0.27661 0.28278 0.29204 Eigenvalues --- 0.30040 0.32625 0.32724 0.35407 0.39846 Eigenvalues --- 0.50671 0.52097 0.60071 Eigenvectors required to have negative eigenvalues: R12 R8 D97 D91 D99 1 0.56925 0.49409 0.20233 -0.18059 -0.17000 D94 R9 D87 D98 R1 1 0.15799 0.15240 0.14448 -0.14134 0.14132 RFO step: Lambda0=8.774806666D-09 Lambda=-6.52471590D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026439 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65760 -0.00002 0.00000 -0.00002 -0.00002 2.65758 R2 2.62788 0.00003 0.00000 0.00009 0.00009 2.62797 R3 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R4 2.62803 0.00001 0.00000 -0.00006 -0.00006 2.62797 R5 2.05099 0.00000 0.00000 0.00002 0.00002 2.05101 R6 2.05903 0.00000 0.00000 -0.00003 -0.00003 2.05901 R7 2.84868 0.00000 0.00000 -0.00005 -0.00005 2.84863 R8 4.05128 -0.00001 0.00000 0.00123 0.00123 4.05250 R9 4.46221 0.00000 0.00000 0.00035 0.00035 4.46256 R10 2.05897 0.00000 0.00000 0.00003 0.00003 2.05900 R11 2.84860 0.00000 0.00000 0.00003 0.00003 2.84864 R12 4.05352 -0.00002 0.00000 -0.00103 -0.00103 4.05249 R13 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09784 R14 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R15 2.91204 0.00000 0.00000 -0.00003 -0.00003 2.91200 R16 4.29019 0.00000 0.00000 0.00179 0.00179 4.29198 R17 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 4.29008 0.00000 0.00000 0.00166 0.00166 4.29175 R20 2.07526 0.00000 0.00000 0.00002 0.00002 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74461 0.00000 0.00000 -0.00003 -0.00003 2.74458 R23 2.74455 0.00000 0.00000 0.00003 0.00003 2.74459 R24 2.66890 0.00001 0.00000 0.00011 0.00011 2.66901 R25 2.66912 0.00000 0.00000 -0.00011 -0.00011 2.66901 R26 2.02844 0.00000 0.00000 0.00004 0.00004 2.02848 R27 2.64722 0.00002 0.00000 0.00002 0.00002 2.64724 R28 2.02852 0.00000 0.00000 -0.00004 -0.00004 2.02848 A1 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A2 2.09695 0.00000 0.00000 0.00004 0.00004 2.09699 A3 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A4 2.05845 0.00000 0.00000 0.00005 0.00005 2.05850 A5 2.09700 0.00000 0.00000 -0.00001 -0.00001 2.09699 A6 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A7 2.10633 0.00000 0.00000 0.00002 0.00002 2.10636 A8 2.09752 0.00000 0.00000 0.00014 0.00014 2.09766 A9 1.66928 0.00000 0.00000 -0.00027 -0.00027 1.66902 A10 1.54359 0.00000 0.00000 -0.00029 -0.00029 1.54330 A11 2.00364 0.00000 0.00000 0.00004 0.00004 2.00368 A12 1.71079 0.00000 0.00000 0.00012 0.00012 1.71091 A13 1.38633 0.00000 0.00000 0.00020 0.00020 1.38653 A14 1.69741 0.00000 0.00000 -0.00032 -0.00032 1.69709 A15 2.14603 0.00000 0.00000 -0.00035 -0.00035 2.14568 A16 2.10645 0.00000 0.00000 -0.00009 -0.00009 2.10636 A17 2.09766 0.00000 0.00000 -0.00002 -0.00002 2.09764 A18 1.66882 0.00000 0.00000 0.00020 0.00020 1.66902 A19 2.00373 0.00000 0.00000 -0.00004 -0.00004 2.00368 A20 1.71079 0.00000 0.00000 0.00010 0.00010 1.71090 A21 1.69706 0.00000 0.00000 0.00006 0.00006 1.69712 A22 1.88367 0.00000 0.00000 0.00008 0.00008 1.88375 A23 1.91832 0.00000 0.00000 -0.00013 -0.00013 1.91820 A24 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A25 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A26 1.91222 0.00000 0.00000 0.00006 0.00006 1.91228 A27 1.93017 0.00000 0.00000 -0.00002 -0.00002 1.93015 A28 2.14622 0.00000 0.00000 0.00033 0.00033 2.14655 A29 1.96882 0.00000 0.00000 0.00004 0.00004 1.96886 A30 1.91825 0.00000 0.00000 -0.00006 -0.00006 1.91819 A31 1.88373 0.00000 0.00000 0.00003 0.00003 1.88376 A32 1.93021 0.00000 0.00000 -0.00006 -0.00006 1.93015 A33 1.91224 0.00000 0.00000 0.00004 0.00004 1.91229 A34 1.84594 0.00000 0.00000 0.00000 0.00000 1.84594 A35 2.14619 0.00000 0.00000 0.00045 0.00045 2.14665 A36 2.02293 0.00000 0.00000 -0.00010 -0.00010 2.02283 A37 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A38 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A39 1.89775 0.00000 0.00000 0.00012 0.00012 1.89787 A40 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A41 1.86177 0.00000 0.00000 0.00001 0.00001 1.86179 A42 1.07300 0.00000 0.00000 -0.00053 -0.00053 1.07247 A43 1.81299 0.00000 0.00000 -0.00082 -0.00082 1.81216 A44 1.81267 0.00000 0.00000 -0.00054 -0.00054 1.81213 A45 1.87451 0.00000 0.00000 0.00002 0.00002 1.87452 A46 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A47 1.79113 0.00000 0.00000 0.00014 0.00014 1.79127 A48 1.53279 0.00000 0.00000 0.00011 0.00011 1.53289 A49 1.88072 0.00000 0.00000 0.00017 0.00017 1.88090 A50 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A51 1.90606 0.00000 0.00000 -0.00007 -0.00007 1.90598 A52 2.30132 0.00000 0.00000 -0.00015 -0.00015 2.30117 A53 1.79127 0.00000 0.00000 0.00000 0.00000 1.79127 A54 1.88106 0.00000 0.00000 -0.00018 -0.00018 1.88089 A55 1.90591 0.00000 0.00000 0.00007 0.00007 1.90598 A56 1.94085 0.00000 0.00000 0.00011 0.00011 1.94097 A57 2.30101 0.00000 0.00000 0.00015 0.00015 2.30117 D1 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00001 D2 2.97000 0.00000 0.00000 0.00000 0.00000 2.97000 D3 -2.96970 0.00000 0.00000 -0.00028 -0.00028 -2.96998 D4 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D5 -2.95388 0.00000 0.00000 -0.00039 -0.00039 -2.95427 D6 0.61600 0.00000 0.00000 0.00002 0.00002 0.61602 D7 -1.15982 0.00000 0.00000 -0.00016 -0.00016 -1.15998 D8 0.01419 0.00000 0.00000 -0.00029 -0.00029 0.01390 D9 -2.69912 0.00000 0.00000 0.00012 0.00012 -2.69899 D10 1.80825 0.00000 0.00000 -0.00006 -0.00006 1.80819 D11 2.95443 0.00000 0.00000 -0.00015 -0.00015 2.95428 D12 -0.61639 0.00000 0.00000 0.00038 0.00038 -0.61600 D13 1.16010 0.00000 0.00000 -0.00013 -0.00013 1.15997 D14 1.61520 0.00000 0.00000 -0.00020 -0.00020 1.61500 D15 -0.01357 0.00000 0.00000 -0.00033 -0.00033 -0.01390 D16 2.69880 0.00000 0.00000 0.00021 0.00021 2.69900 D17 -1.80790 0.00000 0.00000 -0.00031 -0.00031 -1.80821 D18 -1.35280 0.00000 0.00000 -0.00038 -0.00038 -1.35318 D19 0.58721 0.00000 0.00000 -0.00043 -0.00043 0.58678 D20 2.75006 0.00000 0.00000 -0.00052 -0.00052 2.74954 D21 -1.52791 0.00000 0.00000 -0.00053 -0.00053 -1.52844 D22 -2.95965 0.00000 0.00000 0.00007 0.00007 -2.95958 D23 -0.79680 0.00000 0.00000 -0.00002 -0.00002 -0.79682 D24 1.20842 0.00000 0.00000 -0.00003 -0.00003 1.20838 D25 -1.17342 0.00000 0.00000 0.00005 0.00005 -1.17337 D26 0.98943 0.00000 0.00000 -0.00003 -0.00003 0.98940 D27 2.99465 0.00000 0.00000 -0.00005 -0.00005 2.99460 D28 -1.33003 0.00000 0.00000 0.00018 0.00018 -1.32985 D29 0.83283 0.00000 0.00000 0.00009 0.00009 0.83291 D30 2.83804 0.00000 0.00000 0.00007 0.00007 2.83811 D31 -3.02741 0.00000 0.00000 -0.00012 -0.00012 -3.02753 D32 -1.01677 0.00000 0.00000 -0.00011 -0.00011 -1.01688 D33 1.12429 0.00000 0.00000 -0.00011 -0.00011 1.12418 D34 3.13492 0.00000 0.00000 -0.00010 -0.00010 3.13482 D35 -0.90764 0.00000 0.00000 -0.00010 -0.00010 -0.90774 D36 1.10299 0.00000 0.00000 -0.00009 -0.00009 1.10290 D37 1.52830 0.00000 0.00000 0.00004 0.00004 1.52834 D38 -2.74967 0.00000 0.00000 0.00002 0.00002 -2.74965 D39 -0.58678 0.00000 0.00000 -0.00009 -0.00009 -0.58687 D40 -1.20892 0.00000 0.00000 0.00044 0.00044 -1.20848 D41 0.79629 0.00000 0.00000 0.00043 0.00043 0.79672 D42 2.95919 0.00000 0.00000 0.00031 0.00031 2.95950 D43 -2.99500 0.00000 0.00000 0.00031 0.00031 -2.99470 D44 -0.98979 0.00000 0.00000 0.00029 0.00029 -0.98949 D45 1.17311 0.00000 0.00000 0.00018 0.00018 1.17328 D46 3.02760 0.00000 0.00000 -0.00007 -0.00007 3.02753 D47 -1.31386 0.00000 0.00000 -0.00004 -0.00004 -1.31390 D48 1.01700 0.00000 0.00000 -0.00012 -0.00012 1.01688 D49 -1.12408 0.00000 0.00000 -0.00009 -0.00009 -1.12417 D50 0.81765 0.00000 0.00000 -0.00007 -0.00007 0.81758 D51 -3.13467 0.00000 0.00000 -0.00015 -0.00015 -3.13482 D52 0.90785 0.00000 0.00000 -0.00010 -0.00010 0.90775 D53 2.84958 0.00000 0.00000 -0.00008 -0.00008 2.84950 D54 -1.10274 0.00000 0.00000 -0.00015 -0.00015 -1.10290 D55 1.72190 0.00000 0.00000 -0.00013 -0.00013 1.72177 D56 -2.53220 0.00000 0.00000 -0.00009 -0.00009 -2.53229 D57 -0.46335 0.00000 0.00000 -0.00003 -0.00003 -0.46337 D58 -0.00023 0.00000 0.00000 0.00029 0.00029 0.00006 D59 -2.15647 0.00000 0.00000 0.00038 0.00038 -2.15609 D60 2.09861 0.00000 0.00000 0.00038 0.00038 2.09899 D61 -2.09900 0.00000 0.00000 0.00015 0.00015 -2.09885 D62 2.02795 0.00000 0.00000 0.00023 0.00023 2.02818 D63 -0.00016 0.00000 0.00000 0.00024 0.00024 0.00008 D64 2.15612 0.00000 0.00000 0.00011 0.00011 2.15623 D65 -0.00012 0.00000 0.00000 0.00020 0.00020 0.00008 D66 -2.02823 0.00000 0.00000 0.00021 0.00021 -2.02802 D67 0.50848 0.00000 0.00000 -0.00015 -0.00015 0.50832 D68 -1.20940 0.00000 0.00000 0.00014 0.00014 -1.20926 D69 -1.72160 0.00000 0.00000 -0.00022 -0.00022 -1.72183 D70 0.46355 0.00000 0.00000 -0.00025 -0.00025 0.46330 D71 2.53245 0.00000 0.00000 -0.00023 -0.00023 2.53223 D72 -0.50856 0.00000 0.00000 0.00026 0.00026 -0.50830 D73 1.20985 0.00000 0.00000 -0.00050 -0.00050 1.20934 D74 -2.58726 0.00000 0.00000 -0.00026 -0.00026 -2.58752 D75 2.58703 0.00000 0.00000 0.00050 0.00050 2.58752 D76 -0.45610 0.00000 0.00000 -0.00025 -0.00025 -0.45636 D77 -1.56501 0.00000 0.00000 0.00051 0.00051 -1.56450 D78 1.56467 0.00000 0.00000 -0.00017 -0.00017 1.56451 D79 0.45577 0.00000 0.00000 0.00059 0.00059 0.45636 D80 -2.08629 0.00000 0.00000 0.00059 0.00059 -2.08570 D81 1.98611 0.00000 0.00000 0.00065 0.00065 1.98676 D82 -0.05783 0.00000 0.00000 0.00057 0.00057 -0.05727 D83 2.08637 0.00000 0.00000 -0.00066 -0.00066 2.08570 D84 -1.98596 0.00000 0.00000 -0.00080 -0.00080 -1.98676 D85 0.05791 0.00000 0.00000 -0.00065 -0.00065 0.05726 D86 -1.95568 0.00000 0.00000 -0.00051 -0.00051 -1.95619 D87 2.71155 0.00000 0.00000 -0.00068 -0.00068 2.71087 D88 0.03648 0.00000 0.00000 -0.00028 -0.00028 0.03620 D89 1.95587 0.00000 0.00000 0.00032 0.00032 1.95619 D90 -0.03669 0.00000 0.00000 0.00049 0.00049 -0.03619 D91 -2.71079 0.00000 0.00000 -0.00008 -0.00008 -2.71088 D92 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D93 1.93341 0.00000 0.00000 0.00007 0.00007 1.93349 D94 -1.80731 0.00000 0.00000 0.00079 0.00079 -1.80652 D95 -1.93341 0.00000 0.00000 -0.00008 -0.00008 -1.93349 D96 0.00013 0.00000 0.00000 -0.00014 -0.00014 0.00000 D97 2.54260 0.00000 0.00000 0.00058 0.00058 2.54318 D98 1.80616 0.00000 0.00000 0.00037 0.00037 1.80654 D99 -2.54348 0.00000 0.00000 0.00032 0.00032 -2.54316 D100 -0.00102 0.00000 0.00000 0.00104 0.00104 0.00002 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001934 0.001800 NO RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.823619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029602 -0.683320 -0.703428 2 6 0 -2.021938 0.722862 -0.684679 3 6 0 -1.085381 1.358713 0.123096 4 6 0 -1.100151 -1.350645 0.086979 5 1 0 -2.630598 -1.215468 -1.433908 6 1 0 -2.617004 1.280815 -1.400615 7 1 0 -0.920594 2.432836 0.043799 8 1 0 -0.947057 -2.424002 -0.020948 9 6 0 -0.699768 -0.786281 1.426210 10 1 0 -1.416953 -1.164260 2.184606 11 1 0 0.290878 -1.185571 1.723138 12 6 0 -0.691322 0.754523 1.446737 13 1 0 0.303624 1.134880 1.753974 14 1 0 -1.404369 1.120007 2.215092 15 6 0 2.363849 -0.018033 0.346751 16 1 0 3.404162 -0.019017 -0.005059 17 1 0 2.225951 -0.031793 1.435534 18 8 0 1.690921 -1.171911 -0.223437 19 8 0 1.703625 1.157900 -0.192387 20 6 0 0.620654 -0.690954 -1.009583 21 1 0 0.353004 -1.395516 -1.773912 22 6 0 0.628294 0.709761 -0.990918 23 1 0 0.368442 1.437316 -1.736159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406328 0.000000 3 C 2.396789 1.390664 0.000000 4 C 1.390663 2.396785 2.709639 0.000000 5 H 1.085348 2.165395 3.382066 2.161860 0.000000 6 H 2.165396 1.085348 2.161859 3.382065 2.496542 7 H 3.390970 2.160474 1.089579 3.787985 4.291603 8 H 2.160476 3.390968 3.787983 1.089578 2.508252 9 C 2.512851 2.912301 2.539253 1.507433 3.477439 10 H 2.991218 3.487124 3.274929 2.129588 3.816963 11 H 3.394864 3.845623 3.305692 2.153887 4.301495 12 C 2.912318 2.512861 1.507432 2.539255 3.992465 13 H 3.845597 3.394852 2.153879 3.305645 4.929136 14 H 3.487215 2.991285 2.129596 3.274987 4.502587 15 C 4.565949 4.565950 3.720570 3.720569 5.435909 16 H 5.518587 5.518589 4.697931 4.697930 6.315967 17 H 4.807222 4.807220 3.823731 3.823733 5.763754 18 O 3.783041 4.193832 3.772531 2.813963 4.488058 19 O 4.193833 3.783045 2.813967 3.772533 5.095070 20 C 2.667891 3.014586 2.897353 2.144484 3.320513 21 H 2.707392 3.363675 3.640518 2.361481 3.008306 22 C 3.014587 2.667898 2.144492 2.897354 3.810922 23 H 3.363665 2.707391 2.361484 3.640511 4.015328 6 7 8 9 10 6 H 0.000000 7 H 2.508245 0.000000 8 H 4.291605 4.857341 0.000000 9 C 3.992445 3.510347 2.199442 0.000000 10 H 4.502480 4.215273 2.583064 1.110129 0.000000 11 H 4.929165 4.169018 2.471442 1.108593 1.769207 12 C 3.477448 2.199439 3.510345 1.540965 2.180074 13 H 4.301487 2.471456 4.168955 2.192050 2.903769 14 H 3.817025 2.583035 4.215330 2.180076 2.284506 15 C 5.435917 4.109270 4.109256 3.337842 4.357294 16 H 6.315978 4.971667 4.971650 4.413555 5.417506 17 H 5.763757 4.232265 4.232255 3.021453 3.887717 18 O 5.095079 4.459330 2.927056 2.930092 3.931617 19 O 4.488069 2.927075 4.459319 3.489412 4.558567 20 C 3.810933 3.639110 2.537434 2.772308 3.818208 21 H 4.015352 4.425201 2.412639 3.423490 4.342361 22 C 3.320529 2.537455 3.639100 3.137580 4.216509 23 H 3.008317 2.412659 4.425185 4.010740 5.032716 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.320691 1.108595 0.000000 14 H 2.903717 1.110128 1.769206 0.000000 15 C 2.748599 3.337796 2.748456 4.357212 0.000000 16 H 3.747006 4.413509 3.746866 5.417417 1.098190 17 H 2.271218 3.021407 2.271095 3.887618 1.097567 18 O 2.397803 3.489371 3.340064 4.558523 1.452371 19 O 3.340201 2.930053 2.397677 3.931541 1.452372 20 C 2.796635 3.137546 3.327375 4.216495 2.308938 21 H 3.503897 4.010719 4.341810 5.032730 3.230815 22 C 3.327497 2.772283 2.796528 3.818183 2.308939 23 H 4.341922 3.423468 3.503812 4.342341 3.230822 16 17 18 19 20 16 H 0.000000 17 H 1.861089 0.000000 18 O 2.076548 2.082862 0.000000 19 O 2.076547 2.082863 2.330052 0.000000 20 C 3.034548 2.998345 1.412380 2.293228 0.000000 21 H 3.785915 3.958310 2.060095 3.293225 1.073425 22 C 3.034547 2.998347 2.293228 1.412380 1.400861 23 H 3.785922 3.958315 3.293227 2.060102 2.262975 21 22 23 21 H 0.000000 22 C 2.262975 0.000000 23 H 2.833125 1.073425 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 -2.023450 -0.703156 -0.702550 2 6 0 -2.023448 0.703172 -0.702540 3 6 0 -1.094159 1.354823 0.101027 4 6 0 -1.094167 -1.354816 0.101015 5 1 0 -2.618111 -1.248257 -1.428651 6 1 0 -2.618119 1.248285 -1.428624 7 1 0 -0.934786 2.428676 0.008165 8 1 0 -0.934785 -2.428666 0.008142 9 6 0 -0.703166 -0.770484 1.434443 10 1 0 -1.421883 -1.142226 2.194469 11 1 0 0.288201 -1.160379 1.741284 12 6 0 -0.703115 0.770480 1.434436 13 1 0 0.288304 1.160312 1.741197 14 1 0 -1.421745 1.142280 2.194515 15 6 0 2.361340 -0.000008 0.359100 16 1 0 3.403294 -0.000012 0.012182 17 1 0 2.218371 -0.000010 1.447316 18 8 0 1.697339 -1.165031 -0.198760 19 8 0 1.697349 1.165022 -0.198757 20 6 0 0.628227 -0.700430 -0.996232 21 1 0 0.367993 -1.416562 -1.752325 22 6 0 0.628235 0.700431 -0.996234 23 1 0 0.367994 1.416564 -1.752323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000297 1.0978038 1.0231836 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3648628836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000015 -0.000071 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300759989E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9999 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 -0.000000261 0.000000234 0.000000242 2 6 -0.000000259 0.000000500 0.000001707 3 6 -0.000000956 -0.000000290 -0.000000584 4 6 0.000000226 0.000000473 -0.000000188 5 1 0.000000246 0.000000087 -0.000000162 6 1 0.000000448 -0.000000151 -0.000000389 7 1 0.000000271 -0.000000137 -0.000000101 8 1 -0.000000064 -0.000000165 0.000000244 9 6 0.000000289 -0.000000540 0.000000210 10 1 0.000000000 0.000000135 0.000000022 11 1 0.000000286 0.000000057 -0.000000238 12 6 0.000000274 0.000000233 -0.000000095 13 1 -0.000000215 0.000000197 0.000000787 14 1 -0.000000470 -0.000000232 -0.000000331 15 6 0.000000098 -0.000000213 -0.000000517 16 1 -0.000000026 -0.000000077 -0.000000125 17 1 0.000000085 0.000000063 0.000000045 18 8 -0.000000397 -0.000000219 0.000001015 19 8 -0.000000786 0.000000230 0.000000169 20 6 0.000000603 0.000001303 -0.000000948 21 1 -0.000000053 -0.000000380 -0.000000013 22 6 0.000000107 -0.000001639 -0.000001256 23 1 0.000000554 0.000000529 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001707 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001058 RMS 0.000000188 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08366 0.00104 0.00151 0.00188 0.00299 Eigenvalues --- 0.00641 0.00934 0.00998 0.01228 0.01415 Eigenvalues --- 0.01586 0.01614 0.01712 0.01828 0.01981 Eigenvalues --- 0.02205 0.02273 0.02431 0.02913 0.02980 Eigenvalues --- 0.03087 0.03464 0.03847 0.03940 0.04425 Eigenvalues --- 0.04541 0.04708 0.05048 0.05234 0.05381 Eigenvalues --- 0.05788 0.05933 0.06418 0.07538 0.09352 Eigenvalues --- 0.10118 0.10234 0.10553 0.12773 0.15634 Eigenvalues --- 0.18419 0.20093 0.22164 0.22732 0.23170 Eigenvalues --- 0.23564 0.24233 0.24967 0.26098 0.26339 Eigenvalues --- 0.26458 0.26615 0.27661 0.28279 0.29205 Eigenvalues --- 0.30038 0.32625 0.32723 0.35424 0.39854 Eigenvalues --- 0.50670 0.52094 0.60080 Eigenvectors required to have negative eigenvalues: R12 R8 D97 D91 D99 1 0.56917 0.49768 0.20235 -0.18118 -0.16598 D94 R9 R1 D87 R27 1 0.15799 0.15559 0.14271 0.14224 -0.13882 RFO step: Lambda0=5.416826709D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 0.00000 0.00000 0.00000 0.00000 2.65757 R2 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R7 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R8 4.05250 0.00000 0.00000 -0.00001 -0.00001 4.05249 R9 4.46256 0.00000 0.00000 0.00000 0.00000 4.46256 R10 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R11 2.84864 0.00000 0.00000 0.00000 0.00000 2.84863 R12 4.05249 0.00000 0.00000 0.00000 0.00000 4.05249 R13 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R14 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R15 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R16 4.29198 0.00000 0.00000 -0.00003 -0.00003 4.29195 R17 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 4.29175 0.00000 0.00000 0.00012 0.00012 4.29187 R20 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R23 2.74459 0.00000 0.00000 0.00000 0.00000 2.74458 R24 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R25 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R26 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R27 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R28 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 A1 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A2 2.09699 0.00000 0.00000 0.00000 0.00000 2.09698 A3 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A4 2.05850 0.00000 0.00000 0.00000 0.00000 2.05849 A5 2.09699 0.00000 0.00000 0.00000 0.00000 2.09698 A6 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A7 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A8 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A9 1.66902 0.00000 0.00000 0.00000 0.00000 1.66901 A10 1.54330 0.00000 0.00000 0.00000 0.00000 1.54330 A11 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A12 1.71091 0.00000 0.00000 -0.00001 -0.00001 1.71091 A13 1.38653 0.00000 0.00000 -0.00001 -0.00001 1.38653 A14 1.69709 0.00000 0.00000 0.00001 0.00001 1.69710 A15 2.14568 0.00000 0.00000 0.00001 0.00001 2.14569 A16 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A17 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A18 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A19 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A20 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A21 1.69712 0.00000 0.00000 -0.00001 -0.00001 1.69711 A22 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A23 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A24 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A25 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A26 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A27 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A28 2.14655 0.00000 0.00000 0.00003 0.00003 2.14658 A29 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A30 1.91819 0.00000 0.00000 0.00001 0.00001 1.91819 A31 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88376 A32 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A33 1.91229 0.00000 0.00000 0.00000 0.00000 1.91228 A34 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A35 2.14665 0.00000 0.00000 -0.00003 -0.00003 2.14662 A36 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A37 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A38 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A39 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A40 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A41 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A42 1.07247 0.00000 0.00000 -0.00001 -0.00001 1.07246 A43 1.81216 0.00000 0.00000 -0.00003 -0.00003 1.81213 A44 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A45 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A46 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A47 1.79127 0.00000 0.00000 -0.00001 -0.00001 1.79126 A48 1.53289 0.00000 0.00000 0.00000 0.00000 1.53289 A49 1.88090 0.00000 0.00000 0.00000 0.00000 1.88089 A50 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A51 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A52 2.30117 0.00000 0.00000 0.00001 0.00001 2.30118 A53 1.79127 0.00000 0.00000 -0.00001 -0.00001 1.79126 A54 1.88089 0.00000 0.00000 0.00001 0.00001 1.88089 A55 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A56 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A57 2.30117 0.00000 0.00000 0.00001 0.00001 2.30117 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.97000 0.00000 0.00000 -0.00002 -0.00002 2.96998 D3 -2.96998 0.00000 0.00000 0.00000 0.00000 -2.96997 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -2.95427 0.00000 0.00000 0.00000 0.00000 -2.95428 D6 0.61602 0.00000 0.00000 0.00000 0.00000 0.61602 D7 -1.15998 0.00000 0.00000 0.00000 0.00000 -1.15998 D8 0.01390 0.00000 0.00000 -0.00001 -0.00001 0.01389 D9 -2.69899 0.00000 0.00000 -0.00001 -0.00001 -2.69900 D10 1.80819 0.00000 0.00000 0.00000 0.00000 1.80818 D11 2.95428 0.00000 0.00000 0.00000 0.00000 2.95428 D12 -0.61600 0.00000 0.00000 -0.00001 -0.00001 -0.61601 D13 1.15997 0.00000 0.00000 0.00000 0.00000 1.15998 D14 1.61500 0.00000 0.00000 0.00000 0.00000 1.61501 D15 -0.01390 0.00000 0.00000 0.00001 0.00001 -0.01389 D16 2.69900 0.00000 0.00000 0.00000 0.00000 2.69901 D17 -1.80821 0.00000 0.00000 0.00002 0.00002 -1.80819 D18 -1.35318 0.00000 0.00000 0.00002 0.00002 -1.35316 D19 0.58678 0.00000 0.00000 0.00004 0.00004 0.58681 D20 2.74954 0.00000 0.00000 0.00004 0.00004 2.74959 D21 -1.52844 0.00000 0.00000 0.00005 0.00005 -1.52840 D22 -2.95958 0.00000 0.00000 0.00003 0.00003 -2.95955 D23 -0.79682 0.00000 0.00000 0.00004 0.00004 -0.79678 D24 1.20838 0.00000 0.00000 0.00004 0.00004 1.20842 D25 -1.17337 0.00000 0.00000 0.00003 0.00003 -1.17333 D26 0.98940 0.00000 0.00000 0.00004 0.00004 0.98944 D27 2.99460 0.00000 0.00000 0.00004 0.00004 2.99464 D28 -1.32985 0.00000 0.00000 0.00003 0.00003 -1.32983 D29 0.83291 0.00000 0.00000 0.00003 0.00003 0.83295 D30 2.83811 0.00000 0.00000 0.00004 0.00004 2.83815 D31 -3.02753 0.00000 0.00000 0.00000 0.00000 -3.02752 D32 -1.01688 0.00000 0.00000 0.00000 0.00000 -1.01688 D33 1.12418 0.00000 0.00000 0.00000 0.00000 1.12418 D34 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D35 -0.90774 0.00000 0.00000 0.00000 0.00000 -0.90774 D36 1.10290 0.00000 0.00000 0.00000 0.00000 1.10290 D37 1.52834 0.00000 0.00000 0.00003 0.00003 1.52836 D38 -2.74965 0.00000 0.00000 0.00003 0.00003 -2.74962 D39 -0.58687 0.00000 0.00000 0.00003 0.00003 -0.58684 D40 -1.20848 0.00000 0.00000 0.00003 0.00003 -1.20845 D41 0.79672 0.00000 0.00000 0.00003 0.00003 0.79675 D42 2.95950 0.00000 0.00000 0.00003 0.00003 2.95953 D43 -2.99470 0.00000 0.00000 0.00003 0.00003 -2.99467 D44 -0.98949 0.00000 0.00000 0.00003 0.00003 -0.98947 D45 1.17328 0.00000 0.00000 0.00003 0.00003 1.17331 D46 3.02753 0.00000 0.00000 -0.00001 -0.00001 3.02752 D47 -1.31390 0.00000 0.00000 -0.00001 -0.00001 -1.31391 D48 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D49 -1.12417 0.00000 0.00000 -0.00001 -0.00001 -1.12418 D50 0.81758 0.00000 0.00000 -0.00001 -0.00001 0.81757 D51 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D52 0.90775 0.00000 0.00000 -0.00001 -0.00001 0.90774 D53 2.84950 0.00000 0.00000 -0.00001 -0.00001 2.84949 D54 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D55 1.72177 0.00000 0.00000 0.00001 0.00001 1.72178 D56 -2.53229 0.00000 0.00000 0.00002 0.00002 -2.53228 D57 -0.46337 0.00000 0.00000 0.00002 0.00002 -0.46336 D58 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D59 -2.15609 0.00000 0.00000 -0.00005 -0.00005 -2.15615 D60 2.09899 0.00000 0.00000 -0.00005 -0.00005 2.09894 D61 -2.09885 0.00000 0.00000 -0.00004 -0.00004 -2.09889 D62 2.02818 0.00000 0.00000 -0.00005 -0.00005 2.02813 D63 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D64 2.15623 0.00000 0.00000 -0.00005 -0.00005 2.15619 D65 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00002 D66 -2.02802 0.00000 0.00000 -0.00006 -0.00006 -2.02808 D67 0.50832 0.00000 0.00000 0.00000 0.00000 0.50832 D68 -1.20926 0.00000 0.00000 -0.00001 -0.00001 -1.20927 D69 -1.72183 0.00000 0.00000 0.00003 0.00003 -1.72180 D70 0.46330 0.00000 0.00000 0.00003 0.00003 0.46334 D71 2.53223 0.00000 0.00000 0.00003 0.00003 2.53226 D72 -0.50830 0.00000 0.00000 -0.00002 -0.00002 -0.50832 D73 1.20934 0.00000 0.00000 -0.00005 -0.00005 1.20929 D74 -2.58752 0.00000 0.00000 -0.00001 -0.00001 -2.58753 D75 2.58752 0.00000 0.00000 0.00001 0.00001 2.58753 D76 -0.45636 0.00000 0.00000 -0.00001 -0.00001 -0.45637 D77 -1.56450 0.00000 0.00000 0.00001 0.00001 -1.56449 D78 1.56451 0.00000 0.00000 -0.00001 -0.00001 1.56450 D79 0.45636 0.00000 0.00000 0.00001 0.00001 0.45637 D80 -2.08570 0.00000 0.00000 0.00003 0.00003 -2.08567 D81 1.98676 0.00000 0.00000 0.00003 0.00003 1.98679 D82 -0.05727 0.00000 0.00000 0.00003 0.00003 -0.05723 D83 2.08570 0.00000 0.00000 -0.00003 -0.00003 2.08567 D84 -1.98676 0.00000 0.00000 -0.00003 -0.00003 -1.98679 D85 0.05726 0.00000 0.00000 -0.00003 -0.00003 0.05723 D86 -1.95619 0.00000 0.00000 -0.00001 -0.00001 -1.95621 D87 2.71087 0.00000 0.00000 -0.00001 -0.00001 2.71086 D88 0.03620 0.00000 0.00000 -0.00003 -0.00003 0.03617 D89 1.95619 0.00000 0.00000 0.00002 0.00002 1.95621 D90 -0.03619 0.00000 0.00000 0.00002 0.00002 -0.03618 D91 -2.71088 0.00000 0.00000 0.00001 0.00001 -2.71086 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.93349 0.00000 0.00000 -0.00001 -0.00001 1.93348 D94 -1.80652 0.00000 0.00000 -0.00001 -0.00001 -1.80653 D95 -1.93349 0.00000 0.00000 0.00002 0.00002 -1.93347 D96 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D97 2.54318 0.00000 0.00000 0.00000 0.00000 2.54318 D98 1.80654 0.00000 0.00000 0.00000 0.00000 1.80654 D99 -2.54316 0.00000 0.00000 -0.00001 -0.00001 -2.54317 D100 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.403523D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,22) 2.1445 -DE/DX = 0.0 ! ! R9 R(3,23) 2.3615 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0896 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5074 -DE/DX = 0.0 ! ! R12 R(4,20) 2.1445 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R14 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R15 R(9,12) 1.541 -DE/DX = 0.0 ! ! R16 R(11,17) 2.2712 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1086 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1101 -DE/DX = 0.0 ! ! R19 R(13,17) 2.2711 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0982 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0976 -DE/DX = 0.0 ! ! R22 R(15,18) 1.4524 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4524 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4124 -DE/DX = 0.0 ! ! R25 R(19,22) 1.4124 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0734 -DE/DX = 0.0 ! ! R27 R(20,22) 1.4009 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9429 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1484 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.1544 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9431 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1484 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.1542 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.6853 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1871 -DE/DX = 0.0 ! ! A9 A(2,3,22) 95.6275 -DE/DX = 0.0 ! ! A10 A(2,3,23) 88.4245 -DE/DX = 0.0 ! ! A11 A(7,3,12) 114.8024 -DE/DX = 0.0 ! ! A12 A(7,3,22) 98.0281 -DE/DX = 0.0 ! ! A13 A(7,3,23) 79.4425 -DE/DX = 0.0 ! ! A14 A(12,3,22) 97.236 -DE/DX = 0.0 ! ! A15 A(12,3,23) 122.9384 -DE/DX = 0.0 ! ! A16 A(1,4,8) 120.6856 -DE/DX = 0.0 ! ! A17 A(1,4,9) 120.1862 -DE/DX = 0.0 ! ! A18 A(1,4,20) 95.6275 -DE/DX = 0.0 ! ! A19 A(8,4,9) 114.8027 -DE/DX = 0.0 ! ! A20 A(8,4,20) 98.0272 -DE/DX = 0.0 ! ! A21 A(9,4,20) 97.2376 -DE/DX = 0.0 ! ! A22 A(4,9,10) 107.9308 -DE/DX = 0.0 ! ! A23 A(4,9,11) 109.9047 -DE/DX = 0.0 ! ! A24 A(4,9,12) 112.8076 -DE/DX = 0.0 ! ! A25 A(10,9,11) 105.7649 -DE/DX = 0.0 ! ! A26 A(10,9,12) 109.5657 -DE/DX = 0.0 ! ! A27 A(11,9,12) 110.5897 -DE/DX = 0.0 ! ! A28 A(9,11,17) 122.9881 -DE/DX = 0.0 ! ! A29 A(3,12,9) 112.8075 -DE/DX = 0.0 ! ! A30 A(3,12,13) 109.9041 -DE/DX = 0.0 ! ! A31 A(3,12,14) 107.9316 -DE/DX = 0.0 ! ! A32 A(9,12,13) 110.5897 -DE/DX = 0.0 ! ! A33 A(9,12,14) 109.566 -DE/DX = 0.0 ! ! A34 A(13,12,14) 105.7647 -DE/DX = 0.0 ! ! A35 A(12,13,17) 122.9939 -DE/DX = 0.0 ! ! A36 A(16,15,17) 115.8997 -DE/DX = 0.0 ! ! A37 A(16,15,18) 108.2059 -DE/DX = 0.0 ! ! A38 A(16,15,19) 108.2058 -DE/DX = 0.0 ! ! A39 A(17,15,18) 108.7402 -DE/DX = 0.0 ! ! A40 A(17,15,19) 108.7402 -DE/DX = 0.0 ! ! A41 A(18,15,19) 106.6727 -DE/DX = 0.0 ! ! A42 A(11,17,13) 61.4483 -DE/DX = 0.0 ! ! A43 A(11,17,15) 103.8293 -DE/DX = 0.0 ! ! A44 A(13,17,15) 103.8274 -DE/DX = 0.0 ! ! A45 A(15,18,20) 107.4022 -DE/DX = 0.0 ! ! A46 A(15,19,22) 107.4022 -DE/DX = 0.0 ! ! A47 A(4,20,18) 102.6322 -DE/DX = 0.0 ! ! A48 A(4,20,21) 87.8283 -DE/DX = 0.0 ! ! A49 A(4,20,22) 107.7674 -DE/DX = 0.0 ! ! A50 A(18,20,21) 111.2086 -DE/DX = 0.0 ! ! A51 A(18,20,22) 109.2048 -DE/DX = 0.0 ! ! A52 A(21,20,22) 131.8472 -DE/DX = 0.0 ! ! A53 A(3,22,19) 102.632 -DE/DX = 0.0 ! ! A54 A(3,22,20) 107.7669 -DE/DX = 0.0 ! ! A55 A(19,22,20) 109.2048 -DE/DX = 0.0 ! ! A56 A(19,22,23) 111.2092 -DE/DX = 0.0 ! ! A57 A(20,22,23) 131.8472 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.1684 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -170.1671 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -169.2674 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 35.2955 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) -66.4621 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.7961 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -154.6409 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) 103.6015 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 169.2678 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -35.2944 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) 66.4615 -DE/DX = 0.0 ! ! D14 D(1,2,3,23) 92.5328 -DE/DX = 0.0 ! ! D15 D(6,2,3,7) -0.7963 -DE/DX = 0.0 ! ! D16 D(6,2,3,12) 154.6415 -DE/DX = 0.0 ! ! D17 D(6,2,3,22) -103.6026 -DE/DX = 0.0 ! ! D18 D(6,2,3,23) -77.5313 -DE/DX = 0.0 ! ! D19 D(2,3,12,9) 33.6198 -DE/DX = 0.0 ! ! D20 D(2,3,12,13) 157.5372 -DE/DX = 0.0 ! ! D21 D(2,3,12,14) -87.5734 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) -169.5716 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -45.6541 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 69.2353 -DE/DX = 0.0 ! ! D25 D(22,3,12,9) -67.2289 -DE/DX = 0.0 ! ! D26 D(22,3,12,13) 56.6885 -DE/DX = 0.0 ! ! D27 D(22,3,12,14) 171.578 -DE/DX = 0.0 ! ! D28 D(23,3,12,9) -76.195 -DE/DX = 0.0 ! ! D29 D(23,3,12,13) 47.7224 -DE/DX = 0.0 ! ! D30 D(23,3,12,14) 162.6119 -DE/DX = 0.0 ! ! D31 D(2,3,22,19) -173.4645 -DE/DX = 0.0 ! ! D32 D(2,3,22,20) -58.2632 -DE/DX = 0.0 ! ! D33 D(7,3,22,19) 64.4106 -DE/DX = 0.0 ! ! D34 D(7,3,22,20) 179.6119 -DE/DX = 0.0 ! ! D35 D(12,3,22,19) -52.0096 -DE/DX = 0.0 ! ! D36 D(12,3,22,20) 63.1917 -DE/DX = 0.0 ! ! D37 D(1,4,9,10) 87.5672 -DE/DX = 0.0 ! ! D38 D(1,4,9,11) -157.5433 -DE/DX = 0.0 ! ! D39 D(1,4,9,12) -33.6252 -DE/DX = 0.0 ! ! D40 D(8,4,9,10) -69.2408 -DE/DX = 0.0 ! ! D41 D(8,4,9,11) 45.6488 -DE/DX = 0.0 ! ! D42 D(8,4,9,12) 169.5668 -DE/DX = 0.0 ! ! D43 D(20,4,9,10) -171.5834 -DE/DX = 0.0 ! ! D44 D(20,4,9,11) -56.6938 -DE/DX = 0.0 ! ! D45 D(20,4,9,12) 67.2242 -DE/DX = 0.0 ! ! D46 D(1,4,20,18) 173.4646 -DE/DX = 0.0 ! ! D47 D(1,4,20,21) -75.2812 -DE/DX = 0.0 ! ! D48 D(1,4,20,22) 58.263 -DE/DX = 0.0 ! ! D49 D(8,4,20,18) -64.4103 -DE/DX = 0.0 ! ! D50 D(8,4,20,21) 46.8439 -DE/DX = 0.0 ! ! D51 D(8,4,20,22) -179.612 -DE/DX = 0.0 ! ! D52 D(9,4,20,18) 52.0103 -DE/DX = 0.0 ! ! D53 D(9,4,20,21) 163.2645 -DE/DX = 0.0 ! ! D54 D(9,4,20,22) -63.1913 -DE/DX = 0.0 ! ! D55 D(4,9,11,17) 98.6501 -DE/DX = 0.0 ! ! D56 D(10,9,11,17) -145.0897 -DE/DX = 0.0 ! ! D57 D(12,9,11,17) -26.5493 -DE/DX = 0.0 ! ! D58 D(4,9,12,3) 0.0035 -DE/DX = 0.0 ! ! D59 D(4,9,12,13) -123.5351 -DE/DX = 0.0 ! ! D60 D(4,9,12,14) 120.2633 -DE/DX = 0.0 ! ! D61 D(10,9,12,3) -120.2552 -DE/DX = 0.0 ! ! D62 D(10,9,12,13) 116.2062 -DE/DX = 0.0 ! ! D63 D(10,9,12,14) 0.0046 -DE/DX = 0.0 ! ! D64 D(11,9,12,3) 123.5431 -DE/DX = 0.0 ! ! D65 D(11,9,12,13) 0.0045 -DE/DX = 0.0 ! ! D66 D(11,9,12,14) -116.1971 -DE/DX = 0.0 ! ! D67 D(9,11,17,13) 29.1248 -DE/DX = 0.0 ! ! D68 D(9,11,17,15) -69.2857 -DE/DX = 0.0 ! ! D69 D(3,12,13,17) -98.6534 -DE/DX = 0.0 ! ! D70 D(9,12,13,17) 26.5454 -DE/DX = 0.0 ! ! D71 D(14,12,13,17) 145.0859 -DE/DX = 0.0 ! ! D72 D(12,13,17,11) -29.1235 -DE/DX = 0.0 ! ! D73 D(12,13,17,15) 69.2902 -DE/DX = 0.0 ! ! D74 D(16,15,17,11) -148.2539 -DE/DX = 0.0 ! ! D75 D(16,15,17,13) 148.2541 -DE/DX = 0.0 ! ! D76 D(18,15,17,11) -26.1473 -DE/DX = 0.0 ! ! D77 D(18,15,17,13) -89.6393 -DE/DX = 0.0 ! ! D78 D(19,15,17,11) 89.6396 -DE/DX = 0.0 ! ! D79 D(19,15,17,13) 26.1476 -DE/DX = 0.0 ! ! D80 D(16,15,18,20) -119.5019 -DE/DX = 0.0 ! ! D81 D(17,15,18,20) 113.8327 -DE/DX = 0.0 ! ! D82 D(19,15,18,20) -3.2811 -DE/DX = 0.0 ! ! D83 D(16,15,19,22) 119.5018 -DE/DX = 0.0 ! ! D84 D(17,15,19,22) -113.8328 -DE/DX = 0.0 ! ! D85 D(18,15,19,22) 3.2809 -DE/DX = 0.0 ! ! D86 D(15,18,20,4) -112.0817 -DE/DX = 0.0 ! ! D87 D(15,18,20,21) 155.3213 -DE/DX = 0.0 ! ! D88 D(15,18,20,22) 2.0741 -DE/DX = 0.0 ! ! D89 D(15,19,22,3) 112.0814 -DE/DX = 0.0 ! ! D90 D(15,19,22,20) -2.0737 -DE/DX = 0.0 ! ! D91 D(15,19,22,23) -155.3217 -DE/DX = 0.0 ! ! D92 D(4,20,22,3) 0.0002 -DE/DX = 0.0 ! ! D93 D(4,20,22,19) 110.7807 -DE/DX = 0.0 ! ! D94 D(4,20,22,23) -103.5058 -DE/DX = 0.0 ! ! D95 D(18,20,22,3) -110.7807 -DE/DX = 0.0 ! ! D96 D(18,20,22,19) -0.0002 -DE/DX = 0.0 ! ! D97 D(18,20,22,23) 145.7133 -DE/DX = 0.0 ! ! D98 D(21,20,22,3) 103.5071 -DE/DX = 0.0 ! ! D99 D(21,20,22,19) -145.7124 -DE/DX = 0.0 ! ! D100 D(21,20,22,23) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029602 -0.683320 -0.703428 2 6 0 -2.021938 0.722862 -0.684679 3 6 0 -1.085381 1.358713 0.123096 4 6 0 -1.100151 -1.350645 0.086979 5 1 0 -2.630598 -1.215468 -1.433908 6 1 0 -2.617004 1.280815 -1.400615 7 1 0 -0.920594 2.432836 0.043799 8 1 0 -0.947057 -2.424002 -0.020948 9 6 0 -0.699768 -0.786281 1.426210 10 1 0 -1.416953 -1.164260 2.184606 11 1 0 0.290878 -1.185571 1.723138 12 6 0 -0.691322 0.754523 1.446737 13 1 0 0.303624 1.134880 1.753974 14 1 0 -1.404369 1.120007 2.215092 15 6 0 2.363849 -0.018033 0.346751 16 1 0 3.404162 -0.019017 -0.005059 17 1 0 2.225951 -0.031793 1.435534 18 8 0 1.690921 -1.171911 -0.223437 19 8 0 1.703625 1.157900 -0.192387 20 6 0 0.620654 -0.690954 -1.009583 21 1 0 0.353004 -1.395516 -1.773912 22 6 0 0.628294 0.709761 -0.990918 23 1 0 0.368442 1.437316 -1.736159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406328 0.000000 3 C 2.396789 1.390664 0.000000 4 C 1.390663 2.396785 2.709639 0.000000 5 H 1.085348 2.165395 3.382066 2.161860 0.000000 6 H 2.165396 1.085348 2.161859 3.382065 2.496542 7 H 3.390970 2.160474 1.089579 3.787985 4.291603 8 H 2.160476 3.390968 3.787983 1.089578 2.508252 9 C 2.512851 2.912301 2.539253 1.507433 3.477439 10 H 2.991218 3.487124 3.274929 2.129588 3.816963 11 H 3.394864 3.845623 3.305692 2.153887 4.301495 12 C 2.912318 2.512861 1.507432 2.539255 3.992465 13 H 3.845597 3.394852 2.153879 3.305645 4.929136 14 H 3.487215 2.991285 2.129596 3.274987 4.502587 15 C 4.565949 4.565950 3.720570 3.720569 5.435909 16 H 5.518587 5.518589 4.697931 4.697930 6.315967 17 H 4.807222 4.807220 3.823731 3.823733 5.763754 18 O 3.783041 4.193832 3.772531 2.813963 4.488058 19 O 4.193833 3.783045 2.813967 3.772533 5.095070 20 C 2.667891 3.014586 2.897353 2.144484 3.320513 21 H 2.707392 3.363675 3.640518 2.361481 3.008306 22 C 3.014587 2.667898 2.144492 2.897354 3.810922 23 H 3.363665 2.707391 2.361484 3.640511 4.015328 6 7 8 9 10 6 H 0.000000 7 H 2.508245 0.000000 8 H 4.291605 4.857341 0.000000 9 C 3.992445 3.510347 2.199442 0.000000 10 H 4.502480 4.215273 2.583064 1.110129 0.000000 11 H 4.929165 4.169018 2.471442 1.108593 1.769207 12 C 3.477448 2.199439 3.510345 1.540965 2.180074 13 H 4.301487 2.471456 4.168955 2.192050 2.903769 14 H 3.817025 2.583035 4.215330 2.180076 2.284506 15 C 5.435917 4.109270 4.109256 3.337842 4.357294 16 H 6.315978 4.971667 4.971650 4.413555 5.417506 17 H 5.763757 4.232265 4.232255 3.021453 3.887717 18 O 5.095079 4.459330 2.927056 2.930092 3.931617 19 O 4.488069 2.927075 4.459319 3.489412 4.558567 20 C 3.810933 3.639110 2.537434 2.772308 3.818208 21 H 4.015352 4.425201 2.412639 3.423490 4.342361 22 C 3.320529 2.537455 3.639100 3.137580 4.216509 23 H 3.008317 2.412659 4.425185 4.010740 5.032716 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.320691 1.108595 0.000000 14 H 2.903717 1.110128 1.769206 0.000000 15 C 2.748599 3.337796 2.748456 4.357212 0.000000 16 H 3.747006 4.413509 3.746866 5.417417 1.098190 17 H 2.271218 3.021407 2.271095 3.887618 1.097567 18 O 2.397803 3.489371 3.340064 4.558523 1.452371 19 O 3.340201 2.930053 2.397677 3.931541 1.452372 20 C 2.796635 3.137546 3.327375 4.216495 2.308938 21 H 3.503897 4.010719 4.341810 5.032730 3.230815 22 C 3.327497 2.772283 2.796528 3.818183 2.308939 23 H 4.341922 3.423468 3.503812 4.342341 3.230822 16 17 18 19 20 16 H 0.000000 17 H 1.861089 0.000000 18 O 2.076548 2.082862 0.000000 19 O 2.076547 2.082863 2.330052 0.000000 20 C 3.034548 2.998345 1.412380 2.293228 0.000000 21 H 3.785915 3.958310 2.060095 3.293225 1.073425 22 C 3.034547 2.998347 2.293228 1.412380 1.400861 23 H 3.785922 3.958315 3.293227 2.060102 2.262975 21 22 23 21 H 0.000000 22 C 2.262975 0.000000 23 H 2.833125 1.073425 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 -2.023450 -0.703156 -0.702550 2 6 0 -2.023448 0.703172 -0.702540 3 6 0 -1.094159 1.354823 0.101027 4 6 0 -1.094167 -1.354816 0.101015 5 1 0 -2.618111 -1.248257 -1.428651 6 1 0 -2.618119 1.248285 -1.428624 7 1 0 -0.934786 2.428676 0.008165 8 1 0 -0.934785 -2.428666 0.008142 9 6 0 -0.703166 -0.770484 1.434443 10 1 0 -1.421883 -1.142226 2.194469 11 1 0 0.288201 -1.160379 1.741284 12 6 0 -0.703115 0.770480 1.434436 13 1 0 0.288304 1.160312 1.741197 14 1 0 -1.421745 1.142280 2.194515 15 6 0 2.361340 -0.000008 0.359100 16 1 0 3.403294 -0.000012 0.012182 17 1 0 2.218371 -0.000010 1.447316 18 8 0 1.697339 -1.165031 -0.198760 19 8 0 1.697349 1.165022 -0.198757 20 6 0 0.628227 -0.700430 -0.996232 21 1 0 0.367993 -1.416562 -1.752325 22 6 0 0.628235 0.700431 -0.996234 23 1 0 0.367994 1.416564 -1.752323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000297 1.0978038 1.0231836 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05037 0.35476 -0.01502 0.14091 0.38464 2 1PX 0.02395 0.08928 -0.00891 0.01439 -0.01172 3 1PY 0.00886 0.06370 0.01133 0.03196 0.09503 4 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 5 2 C 1S 0.05037 0.35476 0.01501 0.14091 0.38462 6 1PX 0.02395 0.08928 0.00891 0.01439 -0.01173 7 1PY -0.00886 -0.06370 0.01133 -0.03196 -0.09505 8 1PZ 0.01353 0.07422 0.00400 -0.03794 -0.02306 9 3 C 1S 0.07568 0.34944 0.04557 -0.01414 0.04372 10 1PX 0.01825 -0.03886 0.01517 -0.02024 -0.12740 11 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03213 12 1PZ 0.00111 0.00649 -0.00276 -0.13298 -0.13712 13 4 C 1S 0.07568 0.34944 -0.04558 -0.01413 0.04377 14 1PX 0.01825 -0.03886 -0.01517 -0.02024 -0.12740 15 1PY 0.02592 0.10882 0.00250 -0.00167 0.03213 16 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 17 5 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16453 18 6 H 1S 0.01265 0.10626 0.00633 0.06574 0.16451 19 7 H 1S 0.02719 0.11187 0.02571 0.00009 -0.00058 20 8 H 1S 0.02719 0.11187 -0.02571 0.00010 -0.00055 21 9 C 1S 0.08108 0.32369 -0.02501 -0.30791 -0.28366 22 1PX 0.01142 -0.03522 -0.00482 -0.00652 -0.03093 23 1PY 0.01308 0.04998 0.01502 -0.05625 -0.05013 24 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 25 10 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 26 11 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 27 12 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28369 28 1PX 0.01142 -0.03523 0.00482 -0.00652 -0.03092 29 1PY -0.01308 -0.04998 0.01502 0.05625 0.05011 30 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 31 13 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13429 32 14 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 33 15 C 1S 0.33187 -0.11907 0.00000 -0.34958 0.29621 34 1PX -0.15155 0.02325 0.00000 -0.02437 0.03454 35 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 36 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 37 16 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 38 17 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 39 18 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05200 40 1PX -0.05742 -0.03528 0.05468 -0.16515 0.14870 41 1PY 0.21080 -0.05206 -0.08858 -0.04778 0.05374 42 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 43 19 O 1S 0.47131 -0.14689 0.62425 -0.04706 0.05202 44 1PX -0.05742 -0.03528 -0.05468 -0.16515 0.14871 45 1PY -0.21080 0.05206 -0.08858 0.04778 -0.05374 46 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 47 20 C 1S 0.29181 0.07908 -0.15747 0.36395 -0.22062 48 1PX 0.13048 -0.09778 -0.11556 -0.00271 -0.01710 49 1PY 0.07006 0.01764 0.11104 0.07827 -0.04172 50 1PZ 0.10478 -0.00691 -0.08466 -0.04912 0.00418 51 21 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08341 52 22 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22063 53 1PX 0.13048 -0.09777 0.11556 -0.00271 -0.01709 54 1PY -0.07006 -0.01763 0.11104 -0.07827 0.04171 55 1PZ 0.10478 -0.00691 0.08466 -0.04912 0.00418 56 23 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23769 -0.07764 -0.00975 -0.29741 -0.19335 2 1PX -0.07875 0.02542 -0.00871 -0.01659 0.17510 3 1PY 0.16944 -0.01739 0.00562 0.19922 -0.22350 4 1PZ -0.06391 -0.01098 0.02738 0.01128 0.15041 5 2 C 1S 0.23773 -0.07765 0.00975 0.29741 -0.19334 6 1PX 0.07875 0.02542 0.00871 0.01659 0.17510 7 1PY 0.16943 0.01739 0.00562 0.19922 0.22351 8 1PZ 0.06391 -0.01098 -0.02738 -0.01128 0.15041 9 3 C 1S 0.45395 -0.02356 -0.05756 0.06512 0.36561 10 1PX -0.03381 0.04073 0.02487 -0.17617 0.02622 11 1PY 0.01883 -0.00080 0.00321 -0.00865 0.13715 12 1PZ 0.00205 -0.01771 -0.11102 -0.23802 -0.01592 13 4 C 1S -0.45394 -0.02355 0.05755 -0.06513 0.36561 14 1PX 0.03380 0.04073 -0.02487 0.17616 0.02622 15 1PY 0.01884 0.00080 0.00321 -0.00865 -0.13715 16 1PZ -0.00206 -0.01771 0.11102 0.23802 -0.01592 17 5 H 1S -0.10906 -0.03511 -0.01379 -0.19244 -0.13855 18 6 H 1S 0.10908 -0.03512 0.01379 0.19244 -0.13854 19 7 H 1S 0.21778 -0.00843 -0.01280 0.01915 0.25249 20 8 H 1S -0.21778 -0.00843 0.01280 -0.01916 0.25249 21 9 C 1S -0.23453 -0.02638 0.17097 0.31602 -0.15476 22 1PX 0.02801 0.02641 -0.01191 0.02753 -0.03888 23 1PY 0.13935 -0.00032 -0.09397 -0.17132 -0.15152 24 1PZ 0.07890 -0.00224 0.00724 0.03227 -0.19135 25 10 H 1S -0.11100 -0.02196 0.10083 0.17611 -0.10277 26 11 H 1S -0.10599 0.00699 0.09157 0.19323 -0.08798 27 12 C 1S 0.23450 -0.02637 -0.17097 -0.31602 -0.15477 28 1PX -0.02802 0.02642 0.01190 -0.02755 -0.03888 29 1PY 0.13936 0.00032 -0.09397 -0.17133 0.15152 30 1PZ -0.07890 -0.00224 -0.00724 -0.03226 -0.19135 31 13 H 1S 0.10597 0.00700 -0.09157 -0.19323 -0.08798 32 14 H 1S 0.11099 -0.02196 -0.10082 -0.17610 -0.10277 33 15 C 1S 0.00001 0.43115 0.00000 0.00000 0.04223 34 1PX 0.00000 0.09796 0.00000 0.00000 0.02503 35 1PY -0.06684 0.00000 -0.27616 0.10148 0.00000 36 1PZ 0.00000 0.08086 0.00000 0.00000 0.01772 37 16 H 1S 0.00001 0.23011 0.00000 0.00000 0.03096 38 17 H 1S 0.00001 0.23109 0.00000 0.00000 0.02118 39 18 O 1S 0.09094 -0.37412 0.10978 -0.04681 0.03742 40 1PX 0.05512 0.09073 0.28287 -0.11639 0.01520 41 1PY 0.02226 0.16765 0.06253 -0.02359 -0.03605 42 1PZ 0.02398 0.07009 0.24510 -0.06974 0.03434 43 19 O 1S -0.09095 -0.37412 -0.10978 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0.00000 0.00000 38 17 H 1S -0.00001 -0.05200 0.00000 0.00000 0.00000 39 18 O 1S 0.00009 0.00125 0.00094 0.00095 0.00030 40 1PX -0.00271 -0.00202 0.00144 0.00702 0.00113 41 1PY -0.00380 -0.00067 0.00269 0.00712 0.00350 42 1PZ 0.00369 -0.00978 0.00165 -0.01180 -0.00204 43 19 O 1S -0.00009 0.00125 -0.00094 -0.00095 -0.00030 44 1PX 0.00272 -0.00202 -0.00144 -0.00702 -0.00113 45 1PY -0.00380 0.00067 0.00269 0.00713 0.00350 46 1PZ -0.00369 -0.00979 -0.00165 0.01180 0.00204 47 20 C 1S 0.00293 -0.01428 0.00690 -0.00474 -0.00406 48 1PX -0.00101 0.00287 -0.01419 -0.01213 -0.00099 49 1PY -0.00078 0.01271 -0.02186 -0.00370 -0.01158 50 1PZ 0.00155 0.00164 -0.00438 -0.00306 -0.00903 51 21 H 1S 0.00175 0.01985 -0.02896 -0.00349 -0.00983 52 22 C 1S -0.00292 -0.01428 -0.00690 0.00474 0.00406 53 1PX 0.00101 0.00287 0.01419 0.01213 0.00098 54 1PY -0.00077 -0.01271 -0.02186 -0.00370 -0.01158 55 1PZ -0.00156 0.00164 0.00438 0.00306 0.00903 56 23 H 1S -0.00177 0.01984 0.02895 0.00349 0.00983 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21738 2 1PX 0.02919 3 1PY 0.17142 4 1PZ 0.06991 5 2 C 1S -0.21738 6 1PX 0.02920 7 1PY -0.17145 8 1PZ 0.06992 9 3 C 1S 0.02707 10 1PX -0.12054 11 1PY 0.00259 12 1PZ -0.17846 13 4 C 1S 0.02706 14 1PX -0.12053 15 1PY -0.00256 16 1PZ -0.17845 17 5 H 1S 0.26497 18 6 H 1S 0.26500 19 7 H 1S -0.01472 20 8 H 1S -0.01470 21 9 C 1S 0.31623 22 1PX 0.06470 23 1PY -0.18802 24 1PZ 0.08947 25 10 H 1S -0.23667 26 11 H 1S -0.30357 27 12 C 1S 0.31629 28 1PX 0.06474 29 1PY 0.18802 30 1PZ 0.08948 31 13 H 1S -0.30362 32 14 H 1S -0.23671 33 15 C 1S -0.02696 34 1PX -0.01301 35 1PY 0.00000 36 1PZ -0.03741 37 16 H 1S 0.01445 38 17 H 1S 0.07145 39 18 O 1S -0.00268 40 1PX -0.00288 41 1PY -0.00666 42 1PZ 0.01518 43 19 O 1S -0.00268 44 1PX -0.00289 45 1PY 0.00667 46 1PZ 0.01518 47 20 C 1S 0.00727 48 1PX 0.00837 49 1PY -0.00431 50 1PZ 0.00741 51 21 H 1S -0.00403 52 22 C 1S 0.00727 53 1PX 0.00837 54 1PY 0.00431 55 1PZ 0.00741 56 23 H 1S -0.00403 Density Matrix: 1 2 3 4 5 1 1 C 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.00714 37 16 H 1S 0.00000 0.87185 38 17 H 1S 0.00000 0.00000 0.87622 39 18 O 1S 0.00000 0.00000 0.00000 1.85706 40 1PX 0.00000 0.00000 0.00000 0.00000 1.48807 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.39668 42 1PZ 0.00000 1.68402 43 19 O 1S 0.00000 0.00000 1.85707 44 1PX 0.00000 0.00000 0.00000 1.48807 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39668 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68402 47 20 C 1S 0.00000 1.13192 48 1PX 0.00000 0.00000 0.90474 49 1PY 0.00000 0.00000 0.00000 0.97694 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.97949 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.82325 52 22 C 1S 0.00000 1.13192 53 1PX 0.00000 0.00000 0.90474 54 1PY 0.00000 0.00000 0.00000 0.97694 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.97949 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.82325 Gross orbital populations: 1 1 1 C 1S 1.10313 2 1PX 1.02338 3 1PY 1.00411 4 1PZ 1.07076 5 2 C 1S 1.10313 6 1PX 1.02338 7 1PY 1.00411 8 1PZ 1.07076 9 3 C 1S 1.12205 10 1PX 0.94919 11 1PY 1.04517 12 1PZ 0.96439 13 4 C 1S 1.12205 14 1PX 0.94919 15 1PY 1.04517 16 1PZ 0.96439 17 5 H 1S 0.85787 18 6 H 1S 0.85787 19 7 H 1S 0.87018 20 8 H 1S 0.87018 21 9 C 1S 1.08578 22 1PX 1.14045 23 1PY 0.99973 24 1PZ 1.03230 25 10 H 1S 0.86220 26 11 H 1S 0.85746 27 12 C 1S 1.08578 28 1PX 1.14045 29 1PY 0.99973 30 1PZ 1.03230 31 13 H 1S 0.85745 32 14 H 1S 0.86220 33 15 C 1S 1.12623 34 1PX 0.96801 35 1PY 0.68993 36 1PZ 1.00714 37 16 H 1S 0.87185 38 17 H 1S 0.87622 39 18 O 1S 1.85706 40 1PX 1.48807 41 1PY 1.39668 42 1PZ 1.68402 43 19 O 1S 1.85707 44 1PX 1.48807 45 1PY 1.39668 46 1PZ 1.68402 47 20 C 1S 1.13192 48 1PX 0.90474 49 1PY 0.97694 50 1PZ 0.97949 51 21 H 1S 0.82325 52 22 C 1S 1.13192 53 1PX 0.90474 54 1PY 0.97694 55 1PZ 0.97949 56 23 H 1S 0.82325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201373 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201372 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080796 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857866 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870179 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870178 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857456 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258256 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862204 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791315 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871847 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876217 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425837 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425837 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993093 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823253 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993096 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823253 Mulliken charges: 1 1 C -0.201373 2 C -0.201372 3 C -0.080797 4 C -0.080796 5 H 0.142134 6 H 0.142134 7 H 0.129821 8 H 0.129822 9 C -0.258254 10 H 0.137796 11 H 0.142544 12 C -0.258256 13 H 0.142547 14 H 0.137796 15 C 0.208685 16 H 0.128153 17 H 0.123783 18 O -0.425837 19 O -0.425837 20 C 0.006907 21 H 0.176747 22 C 0.006904 23 H 0.176747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059239 2 C -0.059238 3 C 0.049024 4 C 0.049026 9 C 0.022087 12 C 0.022087 15 C 0.460621 18 O -0.425837 19 O -0.425837 20 C 0.183654 22 C 0.183652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2444 N-N= 3.833648628836D+02 E-N=-6.904635594754D+02 KE=-3.754907074968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083890 -1.115494 3 O -1.061952 -0.869014 4 O -0.971861 -0.974435 5 O -0.947496 -0.964104 6 O -0.943818 -0.982712 7 O -0.870944 -0.804203 8 O -0.805742 -0.745587 9 O -0.783583 -0.807155 10 O -0.764682 -0.793702 11 O -0.657742 -0.622427 12 O -0.646371 -0.619384 13 O -0.624524 -0.617283 14 O -0.599626 -0.643697 15 O -0.572008 -0.472065 16 O -0.570925 -0.540385 17 O -0.558002 -0.580342 18 O -0.524324 -0.499592 19 O -0.503387 -0.527383 20 O -0.500863 -0.465161 21 O -0.492316 -0.516470 22 O -0.489804 -0.350451 23 O -0.474261 -0.404813 24 O -0.463245 -0.468008 25 O -0.433058 -0.424585 26 O -0.424105 -0.433302 27 O -0.422743 -0.444426 28 O -0.392719 -0.386261 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299756 33 V 0.058979 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133739 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146474 40 V 0.166129 -0.166940 41 V 0.177833 -0.273432 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185228 -0.246042 45 V 0.194131 -0.229544 46 V 0.202625 -0.265677 47 V 0.207601 -0.260454 48 V 0.208744 -0.242835 49 V 0.213923 -0.269469 50 V 0.217959 -0.266528 51 V 0.223406 -0.252214 52 V 0.230723 -0.264173 53 V 0.234484 -0.249921 54 V 0.237108 -0.260400 55 V 0.239251 -0.215193 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907074968D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C9H12O2|LLT15|17-Oct-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.0296015905,- 0.6833202393,-0.7034282025|C,-2.0219376928,0.7228623695,-0.6846787282| C,-1.0853807193,1.3587128843,0.1230963546|C,-1.100151315,-1.3506452285 ,0.0869789377|H,-2.6305984204,-1.2154677471,-1.4339083946|H,-2.6170044 889,1.280814935,-1.4006145426|H,-0.9205935812,2.4328356987,0.043799445 8|H,-0.947056555,-2.4240020434,-0.0209475849|C,-0.6997683974,-0.786281 4909,1.4262103859|H,-1.4169531193,-1.1642604844,2.1846064416|H,0.29087 77993,-1.1855711365,1.7231381079|C,-0.6913220121,0.7545233272,1.446736 7694|H,0.3036236562,1.1348795366,1.7539736056|H,-1.4043685286,1.120007 3243,2.2150919148|C,2.3638492544,-0.0180334223,0.3467512258|H,3.404161 6953,-0.0190165004,-0.0050591286|H,2.2259514514,-0.0317926309,1.435533 9552|O,1.6909205338,-1.1719113184,-0.2234367357|O,1.7036251048,1.15789 95037,-0.1923867983|C,0.6206539642,-0.6909540678,-1.0095834026|H,0.353 0044612,-1.3955160792,-1.7739121348|C,0.6282939924,0.7097613078,-0.990 9183652|H,0.3684415076,1.4373155018,-1.7361591265||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.005433|RMSD=8.800e-009|RMSF=5.114e-007|Dipole=0. 0271277,-0.0013758,0.0922176|PG=C01 [X(C9H12O2)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 15:31:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0296015905,-0.6833202393,-0.7034282025 C,0,-2.0219376928,0.7228623695,-0.6846787282 C,0,-1.0853807193,1.3587128843,0.1230963546 C,0,-1.100151315,-1.3506452285,0.0869789377 H,0,-2.6305984204,-1.2154677471,-1.4339083946 H,0,-2.6170044889,1.280814935,-1.4006145426 H,0,-0.9205935812,2.4328356987,0.0437994458 H,0,-0.947056555,-2.4240020434,-0.0209475849 C,0,-0.6997683974,-0.7862814909,1.4262103859 H,0,-1.4169531193,-1.1642604844,2.1846064416 H,0,0.2908777993,-1.1855711365,1.7231381079 C,0,-0.6913220121,0.7545233272,1.4467367694 H,0,0.3036236562,1.1348795366,1.7539736056 H,0,-1.4043685286,1.1200073243,2.2150919148 C,0,2.3638492544,-0.0180334223,0.3467512258 H,0,3.4041616953,-0.0190165004,-0.0050591286 H,0,2.2259514514,-0.0317926309,1.4355339552 O,0,1.6909205338,-1.1719113184,-0.2234367357 O,0,1.7036251048,1.1578995037,-0.1923867983 C,0,0.6206539642,-0.6909540678,-1.0095834026 H,0,0.3530044612,-1.3955160792,-1.7739121348 C,0,0.6282939924,0.7097613078,-0.9909183652 H,0,0.3684415076,1.4373155018,-1.7361591265 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,22) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(3,23) 2.3615 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.5074 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.1445 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.2712 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.2711 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0976 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.4009 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9429 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1484 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1544 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9431 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1484 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1542 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6853 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1871 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 95.6275 calculate D2E/DX2 analytically ! ! A10 A(2,3,23) 88.4245 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 114.8024 calculate D2E/DX2 analytically ! ! A12 A(7,3,22) 98.0281 calculate D2E/DX2 analytically ! ! A13 A(7,3,23) 79.4425 calculate D2E/DX2 analytically ! ! A14 A(12,3,22) 97.236 calculate D2E/DX2 analytically ! ! A15 A(12,3,23) 122.9384 calculate D2E/DX2 analytically ! ! A16 A(1,4,8) 120.6856 calculate D2E/DX2 analytically ! ! A17 A(1,4,9) 120.1862 calculate D2E/DX2 analytically ! ! A18 A(1,4,20) 95.6275 calculate D2E/DX2 analytically ! ! A19 A(8,4,9) 114.8027 calculate D2E/DX2 analytically ! ! A20 A(8,4,20) 98.0272 calculate D2E/DX2 analytically ! ! A21 A(9,4,20) 97.2376 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 107.9308 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 109.9047 calculate D2E/DX2 analytically ! ! A24 A(4,9,12) 112.8076 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 105.7649 calculate D2E/DX2 analytically ! ! A26 A(10,9,12) 109.5657 calculate D2E/DX2 analytically ! ! A27 A(11,9,12) 110.5897 calculate D2E/DX2 analytically ! ! A28 A(9,11,17) 122.9881 calculate D2E/DX2 analytically ! ! A29 A(3,12,9) 112.8075 calculate D2E/DX2 analytically ! ! A30 A(3,12,13) 109.9041 calculate D2E/DX2 analytically ! ! A31 A(3,12,14) 107.9316 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 110.5897 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 109.566 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 105.7647 calculate D2E/DX2 analytically ! ! A35 A(12,13,17) 122.9939 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 115.8997 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 108.2059 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 108.2058 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 108.7402 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 108.7402 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 106.6727 calculate D2E/DX2 analytically ! ! A42 A(11,17,13) 61.4483 calculate D2E/DX2 analytically ! ! A43 A(11,17,15) 103.8293 calculate D2E/DX2 analytically ! ! A44 A(13,17,15) 103.8274 calculate D2E/DX2 analytically ! ! A45 A(15,18,20) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(15,19,22) 107.4022 calculate D2E/DX2 analytically ! ! A47 A(4,20,18) 102.6322 calculate D2E/DX2 analytically ! ! A48 A(4,20,21) 87.8283 calculate D2E/DX2 analytically ! ! A49 A(4,20,22) 107.7674 calculate D2E/DX2 analytically ! ! A50 A(18,20,21) 111.2086 calculate D2E/DX2 analytically ! ! A51 A(18,20,22) 109.2048 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 131.8472 calculate D2E/DX2 analytically ! ! A53 A(3,22,19) 102.632 calculate D2E/DX2 analytically ! ! A54 A(3,22,20) 107.7669 calculate D2E/DX2 analytically ! ! A55 A(19,22,20) 109.2048 calculate D2E/DX2 analytically ! ! A56 A(19,22,23) 111.2092 calculate D2E/DX2 analytically ! ! A57 A(20,22,23) 131.8472 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.1684 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.1671 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.2674 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 35.2955 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) -66.4621 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.7961 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -154.6409 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) 103.6015 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.2678 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -35.2944 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) 66.4615 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,23) 92.5328 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,7) -0.7963 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,12) 154.6415 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,22) -103.6026 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,23) -77.5313 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,9) 33.6198 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,13) 157.5372 calculate D2E/DX2 analytically ! ! D21 D(2,3,12,14) -87.5734 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,9) -169.5716 calculate D2E/DX2 analytically ! ! D23 D(7,3,12,13) -45.6541 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,14) 69.2353 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,9) -67.2289 calculate D2E/DX2 analytically ! ! D26 D(22,3,12,13) 56.6885 calculate D2E/DX2 analytically ! ! D27 D(22,3,12,14) 171.578 calculate D2E/DX2 analytically ! ! D28 D(23,3,12,9) -76.195 calculate D2E/DX2 analytically ! ! D29 D(23,3,12,13) 47.7224 calculate D2E/DX2 analytically ! ! D30 D(23,3,12,14) 162.6119 calculate D2E/DX2 analytically ! ! D31 D(2,3,22,19) -173.4645 calculate D2E/DX2 analytically ! ! D32 D(2,3,22,20) -58.2632 calculate D2E/DX2 analytically ! ! D33 D(7,3,22,19) 64.4106 calculate D2E/DX2 analytically ! ! D34 D(7,3,22,20) 179.6119 calculate D2E/DX2 analytically ! ! D35 D(12,3,22,19) -52.0096 calculate D2E/DX2 analytically ! ! D36 D(12,3,22,20) 63.1917 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,10) 87.5672 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,11) -157.5433 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,12) -33.6252 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,10) -69.2408 calculate D2E/DX2 analytically ! ! D41 D(8,4,9,11) 45.6488 calculate D2E/DX2 analytically ! ! D42 D(8,4,9,12) 169.5668 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,10) -171.5834 calculate D2E/DX2 analytically ! ! D44 D(20,4,9,11) -56.6938 calculate D2E/DX2 analytically ! ! D45 D(20,4,9,12) 67.2242 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,18) 173.4646 calculate D2E/DX2 analytically ! ! D47 D(1,4,20,21) -75.2812 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,22) 58.263 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,18) -64.4103 calculate D2E/DX2 analytically ! ! D50 D(8,4,20,21) 46.8439 calculate D2E/DX2 analytically ! ! D51 D(8,4,20,22) -179.612 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,18) 52.0103 calculate D2E/DX2 analytically ! ! D53 D(9,4,20,21) 163.2645 calculate D2E/DX2 analytically ! ! D54 D(9,4,20,22) -63.1913 calculate D2E/DX2 analytically ! ! D55 D(4,9,11,17) 98.6501 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,17) -145.0897 calculate D2E/DX2 analytically ! ! D57 D(12,9,11,17) -26.5493 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,3) 0.0035 calculate D2E/DX2 analytically ! ! D59 D(4,9,12,13) -123.5351 calculate D2E/DX2 analytically ! ! D60 D(4,9,12,14) 120.2633 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,3) -120.2552 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,13) 116.2062 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,14) 0.0046 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,3) 123.5431 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,13) 0.0045 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,14) -116.1971 calculate D2E/DX2 analytically ! ! D67 D(9,11,17,13) 29.1248 calculate D2E/DX2 analytically ! ! D68 D(9,11,17,15) -69.2857 calculate D2E/DX2 analytically ! ! D69 D(3,12,13,17) -98.6534 calculate D2E/DX2 analytically ! ! D70 D(9,12,13,17) 26.5454 calculate D2E/DX2 analytically ! ! D71 D(14,12,13,17) 145.0859 calculate D2E/DX2 analytically ! ! D72 D(12,13,17,11) -29.1235 calculate D2E/DX2 analytically ! ! D73 D(12,13,17,15) 69.2902 calculate D2E/DX2 analytically ! ! D74 D(16,15,17,11) -148.2539 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,13) 148.2541 calculate D2E/DX2 analytically ! ! D76 D(18,15,17,11) -26.1473 calculate D2E/DX2 analytically ! ! D77 D(18,15,17,13) -89.6393 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,11) 89.6396 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,13) 26.1476 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,20) -119.5019 calculate D2E/DX2 analytically ! ! D81 D(17,15,18,20) 113.8327 calculate D2E/DX2 analytically ! ! D82 D(19,15,18,20) -3.2811 calculate D2E/DX2 analytically ! ! D83 D(16,15,19,22) 119.5018 calculate D2E/DX2 analytically ! ! D84 D(17,15,19,22) -113.8328 calculate D2E/DX2 analytically ! ! D85 D(18,15,19,22) 3.2809 calculate D2E/DX2 analytically ! ! D86 D(15,18,20,4) -112.0817 calculate D2E/DX2 analytically ! ! D87 D(15,18,20,21) 155.3213 calculate D2E/DX2 analytically ! ! D88 D(15,18,20,22) 2.0741 calculate D2E/DX2 analytically ! ! D89 D(15,19,22,3) 112.0814 calculate D2E/DX2 analytically ! ! D90 D(15,19,22,20) -2.0737 calculate D2E/DX2 analytically ! ! D91 D(15,19,22,23) -155.3217 calculate D2E/DX2 analytically ! ! D92 D(4,20,22,3) 0.0002 calculate D2E/DX2 analytically ! ! D93 D(4,20,22,19) 110.7807 calculate D2E/DX2 analytically ! ! D94 D(4,20,22,23) -103.5058 calculate D2E/DX2 analytically ! ! D95 D(18,20,22,3) -110.7807 calculate D2E/DX2 analytically ! ! D96 D(18,20,22,19) -0.0002 calculate D2E/DX2 analytically ! ! D97 D(18,20,22,23) 145.7133 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,3) 103.5071 calculate D2E/DX2 analytically ! ! D99 D(21,20,22,19) -145.7124 calculate D2E/DX2 analytically ! ! D100 D(21,20,22,23) 0.0011 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 -2.029602 -0.683320 -0.703428 2 6 0 -2.021938 0.722862 -0.684679 3 6 0 -1.085381 1.358713 0.123096 4 6 0 -1.100151 -1.350645 0.086979 5 1 0 -2.630598 -1.215468 -1.433908 6 1 0 -2.617004 1.280815 -1.400615 7 1 0 -0.920594 2.432836 0.043799 8 1 0 -0.947057 -2.424002 -0.020948 9 6 0 -0.699768 -0.786281 1.426210 10 1 0 -1.416953 -1.164260 2.184606 11 1 0 0.290878 -1.185571 1.723138 12 6 0 -0.691322 0.754523 1.446737 13 1 0 0.303624 1.134880 1.753974 14 1 0 -1.404369 1.120007 2.215092 15 6 0 2.363849 -0.018033 0.346751 16 1 0 3.404162 -0.019017 -0.005059 17 1 0 2.225951 -0.031793 1.435534 18 8 0 1.690921 -1.171911 -0.223437 19 8 0 1.703625 1.157900 -0.192387 20 6 0 0.620654 -0.690954 -1.009583 21 1 0 0.353004 -1.395516 -1.773912 22 6 0 0.628294 0.709761 -0.990918 23 1 0 0.368442 1.437316 -1.736159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406328 0.000000 3 C 2.396789 1.390664 0.000000 4 C 1.390663 2.396785 2.709639 0.000000 5 H 1.085348 2.165395 3.382066 2.161860 0.000000 6 H 2.165396 1.085348 2.161859 3.382065 2.496542 7 H 3.390970 2.160474 1.089579 3.787985 4.291603 8 H 2.160476 3.390968 3.787983 1.089578 2.508252 9 C 2.512851 2.912301 2.539253 1.507433 3.477439 10 H 2.991218 3.487124 3.274929 2.129588 3.816963 11 H 3.394864 3.845623 3.305692 2.153887 4.301495 12 C 2.912318 2.512861 1.507432 2.539255 3.992465 13 H 3.845597 3.394852 2.153879 3.305645 4.929136 14 H 3.487215 2.991285 2.129596 3.274987 4.502587 15 C 4.565949 4.565950 3.720570 3.720569 5.435909 16 H 5.518587 5.518589 4.697931 4.697930 6.315967 17 H 4.807222 4.807220 3.823731 3.823733 5.763754 18 O 3.783041 4.193832 3.772531 2.813963 4.488058 19 O 4.193833 3.783045 2.813967 3.772533 5.095070 20 C 2.667891 3.014586 2.897353 2.144484 3.320513 21 H 2.707392 3.363675 3.640518 2.361481 3.008306 22 C 3.014587 2.667898 2.144492 2.897354 3.810922 23 H 3.363665 2.707391 2.361484 3.640511 4.015328 6 7 8 9 10 6 H 0.000000 7 H 2.508245 0.000000 8 H 4.291605 4.857341 0.000000 9 C 3.992445 3.510347 2.199442 0.000000 10 H 4.502480 4.215273 2.583064 1.110129 0.000000 11 H 4.929165 4.169018 2.471442 1.108593 1.769207 12 C 3.477448 2.199439 3.510345 1.540965 2.180074 13 H 4.301487 2.471456 4.168955 2.192050 2.903769 14 H 3.817025 2.583035 4.215330 2.180076 2.284506 15 C 5.435917 4.109270 4.109256 3.337842 4.357294 16 H 6.315978 4.971667 4.971650 4.413555 5.417506 17 H 5.763757 4.232265 4.232255 3.021453 3.887717 18 O 5.095079 4.459330 2.927056 2.930092 3.931617 19 O 4.488069 2.927075 4.459319 3.489412 4.558567 20 C 3.810933 3.639110 2.537434 2.772308 3.818208 21 H 4.015352 4.425201 2.412639 3.423490 4.342361 22 C 3.320529 2.537455 3.639100 3.137580 4.216509 23 H 3.008317 2.412659 4.425185 4.010740 5.032716 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.320691 1.108595 0.000000 14 H 2.903717 1.110128 1.769206 0.000000 15 C 2.748599 3.337796 2.748456 4.357212 0.000000 16 H 3.747006 4.413509 3.746866 5.417417 1.098190 17 H 2.271218 3.021407 2.271095 3.887618 1.097567 18 O 2.397803 3.489371 3.340064 4.558523 1.452371 19 O 3.340201 2.930053 2.397677 3.931541 1.452372 20 C 2.796635 3.137546 3.327375 4.216495 2.308938 21 H 3.503897 4.010719 4.341810 5.032730 3.230815 22 C 3.327497 2.772283 2.796528 3.818183 2.308939 23 H 4.341922 3.423468 3.503812 4.342341 3.230822 16 17 18 19 20 16 H 0.000000 17 H 1.861089 0.000000 18 O 2.076548 2.082862 0.000000 19 O 2.076547 2.082863 2.330052 0.000000 20 C 3.034548 2.998345 1.412380 2.293228 0.000000 21 H 3.785915 3.958310 2.060095 3.293225 1.073425 22 C 3.034547 2.998347 2.293228 1.412380 1.400861 23 H 3.785922 3.958315 3.293227 2.060102 2.262975 21 22 23 21 H 0.000000 22 C 2.262975 0.000000 23 H 2.833125 1.073425 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 -2.023450 -0.703156 -0.702550 2 6 0 -2.023448 0.703172 -0.702540 3 6 0 -1.094159 1.354823 0.101027 4 6 0 -1.094167 -1.354816 0.101015 5 1 0 -2.618111 -1.248257 -1.428651 6 1 0 -2.618119 1.248285 -1.428624 7 1 0 -0.934786 2.428676 0.008165 8 1 0 -0.934785 -2.428666 0.008142 9 6 0 -0.703166 -0.770484 1.434443 10 1 0 -1.421883 -1.142226 2.194469 11 1 0 0.288201 -1.160379 1.741284 12 6 0 -0.703115 0.770480 1.434436 13 1 0 0.288304 1.160312 1.741197 14 1 0 -1.421745 1.142280 2.194515 15 6 0 2.361340 -0.000008 0.359100 16 1 0 3.403294 -0.000012 0.012182 17 1 0 2.218371 -0.000010 1.447316 18 8 0 1.697339 -1.165031 -0.198760 19 8 0 1.697349 1.165022 -0.198757 20 6 0 0.628227 -0.700430 -0.996232 21 1 0 0.367993 -1.416562 -1.752325 22 6 0 0.628235 0.700431 -0.996234 23 1 0 0.367994 1.416564 -1.752323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000297 1.0978038 1.0231836 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.823765707981 -1.328772851298 -1.327626943140 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.823762079585 1.328802837905 -1.327607759915 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.067660654241 2.560244312721 0.190912646718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.067675661652 -2.560231494466 0.190890909038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.947512749547 -2.358863236610 -2.699759398564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.947527497225 2.358916872366 -2.699707641024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.766489171661 4.589531760745 0.015429517957 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.766487656434 -4.589513188630 0.015386178018 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.328791758018 -1.456004273349 2.710703511484 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -2.686969696687 -2.158493987802 4.146946333881 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 0.544620584266 -2.192798075867 3.290549937444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -1.328695447327 1.455996960682 2.710690780121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.544814709386 2.192671488110 3.290385084109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.686708941648 2.158596482897 4.147031521857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.462284986151 -0.000016017765 0.678600794448 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 6.431293796522 -0.000021765454 0.023020760393 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 38 - 38 4.192113540234 -0.000017983607 2.735030032464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 39 - 42 3.207505060980 -2.201589140524 -0.375601051643 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.207523991937 2.201571683373 -0.375597220270 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 1.187176265579 -1.323620490907 -1.882605847355 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 0.695405375046 -2.676913633488 -3.311413402048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 1.187191184642 1.323622323713 -1.882608489990 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.695408519003 2.676917081136 -3.311410357642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3648628836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300760006E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05037 0.35476 -0.01502 0.14091 0.38464 2 1PX 0.02395 0.08928 -0.00891 0.01439 -0.01172 3 1PY 0.00886 0.06370 0.01133 0.03196 0.09503 4 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 5 2 C 1S 0.05037 0.35476 0.01501 0.14091 0.38462 6 1PX 0.02395 0.08928 0.00891 0.01439 -0.01173 7 1PY -0.00886 -0.06370 0.01133 -0.03196 -0.09505 8 1PZ 0.01353 0.07422 0.00400 -0.03794 -0.02306 9 3 C 1S 0.07568 0.34944 0.04557 -0.01414 0.04372 10 1PX 0.01825 -0.03886 0.01517 -0.02024 -0.12740 11 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03213 12 1PZ 0.00111 0.00649 -0.00276 -0.13298 -0.13712 13 4 C 1S 0.07568 0.34944 -0.04558 -0.01413 0.04377 14 1PX 0.01825 -0.03886 -0.01517 -0.02024 -0.12740 15 1PY 0.02592 0.10882 0.00250 -0.00167 0.03213 16 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 17 5 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16453 18 6 H 1S 0.01265 0.10626 0.00633 0.06574 0.16451 19 7 H 1S 0.02719 0.11187 0.02571 0.00009 -0.00058 20 8 H 1S 0.02719 0.11187 -0.02571 0.00010 -0.00055 21 9 C 1S 0.08108 0.32369 -0.02501 -0.30791 -0.28366 22 1PX 0.01142 -0.03522 -0.00482 -0.00652 -0.03093 23 1PY 0.01308 0.04998 0.01502 -0.05625 -0.05013 24 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 25 10 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 26 11 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 27 12 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28369 28 1PX 0.01142 -0.03523 0.00482 -0.00652 -0.03092 29 1PY -0.01308 -0.04998 0.01502 0.05625 0.05011 30 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 31 13 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13429 32 14 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 33 15 C 1S 0.33187 -0.11907 0.00000 -0.34958 0.29621 34 1PX -0.15155 0.02325 0.00000 -0.02437 0.03454 35 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 36 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 37 16 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 38 17 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 39 18 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05200 40 1PX -0.05742 -0.03528 0.05468 -0.16515 0.14870 41 1PY 0.21080 -0.05206 -0.08858 -0.04778 0.05374 42 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 43 19 O 1S 0.47131 -0.14689 0.62425 -0.04706 0.05202 44 1PX -0.05742 -0.03528 -0.05468 -0.16515 0.14871 45 1PY -0.21080 0.05206 -0.08858 0.04778 -0.05374 46 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 47 20 C 1S 0.29181 0.07908 -0.15747 0.36395 -0.22062 48 1PX 0.13048 -0.09778 -0.11556 -0.00271 -0.01710 49 1PY 0.07006 0.01764 0.11104 0.07827 -0.04172 50 1PZ 0.10478 -0.00691 -0.08466 -0.04912 0.00418 51 21 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08341 52 22 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22063 53 1PX 0.13048 -0.09777 0.11556 -0.00271 -0.01709 54 1PY -0.07006 -0.01763 0.11104 -0.07827 0.04171 55 1PZ 0.10478 -0.00691 0.08466 -0.04912 0.00418 56 23 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23769 -0.07764 -0.00975 -0.29741 -0.19335 2 1PX -0.07875 0.02542 -0.00871 -0.01659 0.17510 3 1PY 0.16944 -0.01739 0.00562 0.19922 -0.22350 4 1PZ -0.06391 -0.01098 0.02738 0.01128 0.15041 5 2 C 1S 0.23773 -0.07765 0.00975 0.29741 -0.19334 6 1PX 0.07875 0.02542 0.00871 0.01659 0.17510 7 1PY 0.16943 0.01739 0.00562 0.19922 0.22351 8 1PZ 0.06391 -0.01098 -0.02738 -0.01128 0.15041 9 3 C 1S 0.45395 -0.02356 -0.05756 0.06512 0.36561 10 1PX -0.03381 0.04073 0.02487 -0.17617 0.02622 11 1PY 0.01883 -0.00080 0.00321 -0.00865 0.13715 12 1PZ 0.00205 -0.01771 -0.11102 -0.23802 -0.01592 13 4 C 1S -0.45394 -0.02355 0.05755 -0.06513 0.36561 14 1PX 0.03380 0.04073 -0.02487 0.17616 0.02622 15 1PY 0.01884 0.00080 0.00321 -0.00865 -0.13715 16 1PZ -0.00206 -0.01771 0.11102 0.23802 -0.01592 17 5 H 1S -0.10906 -0.03511 -0.01379 -0.19244 -0.13855 18 6 H 1S 0.10908 -0.03512 0.01379 0.19244 -0.13854 19 7 H 1S 0.21778 -0.00843 -0.01280 0.01915 0.25249 20 8 H 1S -0.21778 -0.00843 0.01280 -0.01916 0.25249 21 9 C 1S -0.23453 -0.02638 0.17097 0.31602 -0.15476 22 1PX 0.02801 0.02641 -0.01191 0.02753 -0.03888 23 1PY 0.13935 -0.00032 -0.09397 -0.17132 -0.15152 24 1PZ 0.07890 -0.00224 0.00724 0.03227 -0.19135 25 10 H 1S -0.11100 -0.02196 0.10083 0.17611 -0.10277 26 11 H 1S -0.10599 0.00699 0.09157 0.19323 -0.08798 27 12 C 1S 0.23450 -0.02637 -0.17097 -0.31602 -0.15477 28 1PX -0.02802 0.02642 0.01190 -0.02755 -0.03888 29 1PY 0.13936 0.00032 -0.09397 -0.17133 0.15152 30 1PZ -0.07890 -0.00224 -0.00724 -0.03226 -0.19135 31 13 H 1S 0.10597 0.00700 -0.09157 -0.19323 -0.08798 32 14 H 1S 0.11099 -0.02196 -0.10082 -0.17610 -0.10277 33 15 C 1S 0.00001 0.43115 0.00000 0.00000 0.04223 34 1PX 0.00000 0.09796 0.00000 0.00000 0.02503 35 1PY -0.06684 0.00000 -0.27616 0.10148 0.00000 36 1PZ 0.00000 0.08086 0.00000 0.00000 0.01772 37 16 H 1S 0.00001 0.23011 0.00000 0.00000 0.03096 38 17 H 1S 0.00001 0.23109 0.00000 0.00000 0.02118 39 18 O 1S 0.09094 -0.37412 0.10978 -0.04681 0.03742 40 1PX 0.05512 0.09073 0.28287 -0.11639 0.01520 41 1PY 0.02226 0.16765 0.06253 -0.02359 -0.03605 42 1PZ 0.02398 0.07009 0.24510 -0.06974 0.03434 43 19 O 1S -0.09095 -0.37412 -0.10978 0.04680 0.03742 44 1PX -0.05511 0.09073 -0.28286 0.11640 0.01520 45 1PY 0.02226 -0.16765 0.06253 -0.02360 0.03605 46 1PZ -0.02397 0.07009 -0.24510 0.06973 0.03433 47 20 C 1S -0.08252 0.26145 -0.33696 0.09357 -0.04195 48 1PX 0.05058 -0.11499 -0.02722 0.02451 -0.06284 49 1PY 0.05901 0.21538 0.22901 -0.06339 -0.08144 50 1PZ -0.00119 -0.11224 0.03617 0.00895 0.03022 51 21 H 1S -0.07185 0.10569 -0.25180 0.05403 0.01553 52 22 C 1S 0.08250 0.26145 0.33697 -0.09356 -0.04195 53 1PX -0.05058 -0.11499 0.02722 -0.02451 -0.06283 54 1PY 0.05901 -0.21538 0.22900 -0.06340 0.08145 55 1PZ 0.00119 -0.11224 -0.03618 -0.00896 0.03022 56 23 H 1S 0.07184 0.10569 0.25180 -0.05403 0.01553 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.01425 0.02935 0.03588 0.23071 -0.01930 2 1PX -0.06883 -0.07036 -0.19175 -0.12891 0.05213 3 1PY -0.06256 -0.03262 -0.19570 -0.13118 -0.06940 4 1PZ -0.11714 -0.16556 -0.15873 -0.10411 -0.04300 5 2 C 1S 0.01425 0.02938 0.03587 -0.23071 -0.01928 6 1PX -0.06883 -0.07037 -0.19175 0.12891 0.05212 7 1PY 0.06256 0.03264 0.19569 -0.13118 0.06941 8 1PZ -0.11714 -0.16557 -0.15872 0.10410 -0.04302 9 3 C 1S -0.02669 -0.01467 0.05583 0.22117 -0.00935 10 1PX 0.01838 0.11315 -0.03104 0.13854 -0.00532 11 1PY 0.12928 0.12153 0.29057 0.17466 0.02454 12 1PZ -0.03991 -0.06276 0.01508 -0.00380 -0.08083 13 4 C 1S -0.02669 -0.01464 0.05582 -0.22117 -0.00932 14 1PX 0.01838 0.11316 -0.03104 -0.13854 -0.00532 15 1PY -0.12928 -0.12154 -0.29056 0.17466 -0.02455 16 1PZ -0.03991 -0.06275 0.01507 0.00380 -0.08082 17 5 H 1S 0.10089 0.11982 0.21944 0.25447 0.01381 18 6 H 1S 0.10089 0.11985 0.21943 -0.25447 0.01383 19 7 H 1S 0.07860 0.08650 0.20887 0.24496 0.01433 20 8 H 1S 0.07860 0.08652 0.20886 -0.24496 0.01435 21 9 C 1S 0.03706 -0.02635 0.01675 0.16837 0.00855 22 1PX 0.01445 0.23284 -0.02051 0.00301 0.01566 23 1PY -0.03132 -0.06320 -0.14512 -0.06477 0.02054 24 1PZ 0.12961 0.02849 0.14808 0.17460 0.08606 25 10 H 1S 0.07537 -0.08124 0.11862 0.17287 0.03349 26 11 H 1S 0.05290 0.16719 0.04684 0.12668 0.02212 27 12 C 1S 0.03706 -0.02634 0.01674 -0.16837 0.00857 28 1PX 0.01445 0.23285 -0.02051 -0.00303 0.01567 29 1PY 0.03133 0.06319 0.14512 -0.06476 -0.02054 30 1PZ 0.12961 0.02849 0.14808 -0.17460 0.08608 31 13 H 1S 0.05289 0.16720 0.04682 -0.12668 0.02214 32 14 H 1S 0.07538 -0.08123 0.11862 -0.17287 0.03351 33 15 C 1S 0.09886 0.01922 -0.03061 0.00000 -0.14286 34 1PX 0.32122 -0.22119 -0.05172 -0.00001 -0.31589 35 1PY 0.00000 0.00000 0.00000 0.15656 0.00004 36 1PZ 0.05330 0.41436 -0.23577 0.00003 -0.15189 37 16 H 1S 0.23987 -0.20489 -0.00457 -0.00001 -0.25918 38 17 H 1S 0.07024 0.30832 -0.16746 0.00002 -0.15716 39 18 O 1S 0.14364 -0.00056 -0.12565 0.02636 0.15321 40 1PX 0.11170 -0.23598 0.02284 -0.12729 0.31774 41 1PY -0.27359 -0.06626 0.21349 -0.04265 -0.00407 42 1PZ -0.09820 0.21829 -0.10824 -0.11790 0.29410 43 19 O 1S 0.14364 -0.00057 -0.12565 -0.02635 0.15320 44 1PX 0.11170 -0.23599 0.02283 0.12726 0.31780 45 1PY 0.27359 0.06626 -0.21349 -0.04264 0.00405 46 1PZ -0.09820 0.21829 -0.10824 0.11793 0.29414 47 20 C 1S 0.07135 0.01611 -0.04089 -0.03965 0.02163 48 1PX -0.05316 -0.09264 0.14227 0.10805 -0.25465 49 1PY -0.25473 -0.06640 0.09476 0.02867 0.18049 50 1PZ -0.25139 0.13366 0.03157 0.05790 -0.20292 51 21 H 1S 0.26671 0.00220 -0.09419 -0.08635 0.07214 52 22 C 1S 0.07135 0.01611 -0.04089 0.03966 0.02167 53 1PX -0.05315 -0.09263 0.14227 -0.10806 -0.25469 54 1PY 0.25473 0.06640 -0.09476 0.02867 -0.18046 55 1PZ -0.25139 0.13366 0.03157 -0.05789 -0.20298 56 23 H 1S 0.26672 0.00220 -0.09419 0.08635 0.07221 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.05169 0.00180 -0.00946 0.01731 -0.01886 2 1PX 0.03366 0.00216 -0.24118 0.18616 -0.03791 3 1PY 0.02469 0.11414 0.27990 0.02395 -0.16965 4 1PZ 0.07526 -0.12494 -0.07042 0.24706 -0.07114 5 2 C 1S 0.05169 0.00178 -0.00946 -0.01731 -0.01886 6 1PX -0.03367 0.00218 -0.24120 -0.18615 -0.03791 7 1PY 0.02467 -0.11414 -0.27989 0.02398 0.16965 8 1PZ -0.07526 -0.12492 -0.07044 -0.24704 -0.07114 9 3 C 1S -0.11594 0.02143 0.01446 -0.08574 0.00381 10 1PX 0.01810 0.20345 0.15326 0.15798 -0.00612 11 1PY -0.06130 -0.01623 0.04528 0.38785 -0.01158 12 1PZ -0.04901 0.02950 0.35746 -0.06303 -0.01682 13 4 C 1S 0.11594 0.02140 0.01447 0.08574 0.00381 14 1PX -0.01809 0.20345 0.15324 -0.15800 -0.00612 15 1PY -0.06130 0.01623 -0.04527 0.38785 0.01158 16 1PZ 0.04904 0.02951 0.35747 0.06300 -0.01682 17 5 H 1S -0.08437 0.01878 0.02540 -0.19947 0.10404 18 6 H 1S 0.08437 0.01875 0.02542 0.19947 0.10405 19 7 H 1S -0.09272 0.02012 0.03740 0.26622 -0.01285 20 8 H 1S 0.09272 0.02010 0.03739 -0.26623 -0.01285 21 9 C 1S -0.07157 0.02979 -0.00610 0.03422 0.00923 22 1PX -0.03922 0.37889 -0.19593 -0.19720 -0.07124 23 1PY 0.02613 0.00861 -0.26776 0.01275 0.07343 24 1PZ -0.10050 -0.20939 -0.22518 -0.13320 -0.00885 25 10 H 1S -0.07031 -0.26062 0.04169 0.04027 0.01847 26 11 H 1S -0.08449 0.18897 -0.10312 -0.14743 -0.06237 27 12 C 1S 0.07157 0.02978 -0.00610 -0.03422 0.00923 28 1PX 0.03925 0.37887 -0.19590 0.19724 -0.07125 29 1PY 0.02614 -0.00864 0.26777 0.01275 -0.07342 30 1PZ 0.10046 -0.20942 -0.22517 0.13322 -0.00885 31 13 H 1S 0.08450 0.18895 -0.10310 0.14746 -0.06237 32 14 H 1S 0.07028 -0.26063 0.04167 -0.04026 0.01847 33 15 C 1S 0.00001 -0.04238 -0.00936 0.00000 -0.06156 34 1PX 0.00005 0.16951 -0.03564 0.00001 0.35318 35 1PY 0.33311 -0.00001 0.00000 -0.03268 0.00000 36 1PZ -0.00001 -0.31607 0.06649 -0.00001 0.10019 37 16 H 1S 0.00004 0.16530 -0.04649 0.00001 0.20863 38 17 H 1S 0.00000 -0.24251 0.03332 -0.00001 -0.00030 39 18 O 1S 0.08268 0.00319 0.04432 -0.01777 0.12838 40 1PX -0.27873 0.12088 0.04546 0.06776 -0.01421 41 1PY -0.12349 0.01067 -0.06046 0.07614 -0.29016 42 1PZ -0.16022 -0.06717 0.07991 -0.10102 0.06310 43 19 O 1S -0.08271 0.00320 0.04432 0.01777 0.12838 44 1PX 0.27868 0.12085 0.04545 -0.06776 -0.01419 45 1PY -0.12350 -0.01066 0.06046 0.07615 0.29016 46 1PZ 0.16015 -0.06717 0.07991 0.10101 0.06309 47 20 C 1S -0.19176 -0.03205 0.03618 0.03519 0.06865 48 1PX 0.17349 -0.05621 -0.03751 0.02210 -0.08310 49 1PY 0.11844 0.01998 0.06592 -0.00343 0.37828 50 1PZ 0.25299 0.04596 -0.06037 -0.03280 0.18574 51 21 H 1S -0.31459 -0.03733 0.01935 0.02164 -0.23007 52 22 C 1S 0.19175 -0.03206 0.03618 -0.03519 0.06865 53 1PX -0.17343 -0.05620 -0.03751 -0.02210 -0.08310 54 1PY 0.11847 -0.01998 -0.06592 -0.00343 -0.37828 55 1PZ -0.25295 0.04598 -0.06036 0.03280 0.18573 56 23 H 1S 0.31457 -0.03735 0.01935 -0.02165 -0.23006 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 1 1 C 1S -0.04982 0.01918 0.03626 0.03285 0.03488 2 1PX -0.14915 0.00551 0.09588 -0.12830 -0.11424 3 1PY -0.27624 -0.00581 0.00189 -0.13896 -0.00584 4 1PZ -0.14277 -0.02206 0.01916 0.20983 -0.11047 5 2 C 1S -0.04983 -0.01918 -0.03627 0.03285 -0.03488 6 1PX -0.14916 -0.00549 -0.09587 -0.12829 0.11423 7 1PY 0.27625 -0.00585 0.00185 0.13896 -0.00587 8 1PZ -0.14277 0.02206 -0.01918 0.20985 0.11046 9 3 C 1S 0.01073 -0.00472 -0.01376 0.01673 -0.03818 10 1PX 0.03078 -0.05487 -0.08395 -0.21095 -0.15270 11 1PY -0.07751 0.05145 0.21805 -0.03120 0.11169 12 1PZ 0.09084 0.01555 0.06882 0.11259 -0.19961 13 4 C 1S 0.01073 0.00473 0.01377 0.01673 0.03819 14 1PX 0.03078 0.05488 0.08398 -0.21093 0.15271 15 1PY 0.07753 0.05144 0.21804 0.03122 0.11167 16 1PZ 0.09084 -0.01555 -0.06882 0.11260 0.19962 17 5 H 1S 0.21419 0.02198 -0.03015 0.02046 0.14127 18 6 H 1S 0.21419 -0.02199 0.03014 0.02045 -0.14128 19 7 H 1S -0.05419 0.03205 0.14365 -0.05213 0.06760 20 8 H 1S -0.05420 -0.03204 -0.14363 -0.05214 -0.06758 21 9 C 1S 0.07684 -0.00366 0.01636 0.00297 0.02703 22 1PX -0.10262 0.10194 0.21857 0.19440 0.21477 23 1PY 0.35713 0.00652 0.01104 -0.07755 -0.01840 24 1PZ -0.27598 -0.05695 -0.11462 -0.09559 -0.33312 25 10 H 1S -0.14186 -0.08137 -0.16235 -0.13139 -0.28051 26 11 H 1S -0.17756 0.06033 0.14739 0.14002 0.08588 27 12 C 1S 0.07684 0.00366 -0.01635 0.00297 -0.02703 28 1PX -0.10263 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0.03636 -0.03985 56 23 H 1S 0.05938 0.50107 0.49254 0.08521 -0.10782 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S -0.04184 -0.20581 -0.31084 0.03028 -0.08651 2 1PX -0.00138 0.08888 0.15960 0.15226 -0.20058 3 1PY 0.09055 0.17998 -0.10872 0.02323 -0.25337 4 1PZ -0.01828 0.10947 0.19186 0.14806 -0.24512 5 2 C 1S 0.04180 -0.20581 0.31083 -0.03025 0.08653 6 1PX 0.00139 0.08888 -0.15961 -0.15227 0.20058 7 1PY 0.09053 -0.17998 -0.10872 0.02326 -0.25336 8 1PZ 0.01829 0.10946 -0.19185 -0.14807 0.24511 9 3 C 1S -0.09364 0.18457 0.18507 0.09370 -0.00782 10 1PX 0.07724 -0.02562 0.05276 -0.08327 0.07872 11 1PY -0.05232 0.20408 0.20877 -0.04553 0.32543 12 1PZ 0.00141 -0.03750 0.03991 -0.08570 -0.03260 13 4 C 1S 0.09361 0.18457 -0.18507 -0.09370 0.00782 14 1PX -0.07727 -0.02561 -0.05277 0.08329 -0.07871 15 1PY -0.05224 -0.20408 0.20877 -0.04553 0.32543 16 1PZ -0.00143 -0.03750 -0.03992 0.08573 0.03262 17 5 H 1S 0.06353 0.33004 0.35429 0.14229 -0.27493 18 6 H 1S -0.06348 0.33004 -0.35428 -0.14233 0.27490 19 7 H 1S 0.10294 -0.30089 -0.29254 -0.01170 -0.25918 20 8 H 1S -0.10285 -0.30090 0.29255 0.01170 0.25919 21 9 C 1S -0.07007 -0.17834 0.07976 -0.34689 -0.20277 22 1PX 0.43291 -0.02844 0.05009 -0.12566 0.04763 23 1PY 0.01645 0.11687 -0.09678 0.06359 -0.05398 24 1PZ -0.14261 -0.10109 -0.01063 -0.21318 -0.00596 25 10 H 1S 0.40621 0.17556 -0.04269 0.27857 0.13865 26 11 H 1S -0.28219 0.19460 -0.11915 0.37974 0.07830 27 12 C 1S 0.07004 -0.17833 -0.07976 0.34687 0.20273 28 1PX -0.43289 -0.02845 -0.05009 0.12567 -0.04764 29 1PY 0.01647 -0.11686 -0.09678 0.06357 -0.05400 30 1PZ 0.14261 -0.10108 0.01063 0.21317 0.00595 31 13 H 1S 0.28221 0.19459 0.11915 -0.37971 -0.07827 32 14 H 1S -0.40618 0.17556 0.04270 -0.27855 -0.13862 33 15 C 1S 0.00000 0.02496 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00725 0.00000 0.00000 0.00000 35 1PY -0.00717 0.00000 0.00113 0.01216 0.00394 36 1PZ 0.00001 0.02460 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 -0.01282 0.00000 0.00000 0.00000 38 17 H 1S -0.00001 -0.05200 0.00000 0.00000 0.00000 39 18 O 1S 0.00009 0.00125 0.00094 0.00095 0.00030 40 1PX -0.00271 -0.00202 0.00144 0.00702 0.00113 41 1PY -0.00380 -0.00067 0.00269 0.00712 0.00350 42 1PZ 0.00369 -0.00978 0.00165 -0.01180 -0.00204 43 19 O 1S -0.00009 0.00125 -0.00094 -0.00095 -0.00030 44 1PX 0.00272 -0.00202 -0.00144 -0.00702 -0.00113 45 1PY -0.00380 0.00067 0.00269 0.00713 0.00350 46 1PZ -0.00369 -0.00979 -0.00165 0.01180 0.00204 47 20 C 1S 0.00293 -0.01428 0.00690 -0.00474 -0.00406 48 1PX -0.00101 0.00287 -0.01419 -0.01213 -0.00099 49 1PY -0.00078 0.01271 -0.02186 -0.00370 -0.01158 50 1PZ 0.00155 0.00164 -0.00438 -0.00306 -0.00903 51 21 H 1S 0.00175 0.01985 -0.02896 -0.00349 -0.00983 52 22 C 1S -0.00292 -0.01428 -0.00690 0.00474 0.00406 53 1PX 0.00101 0.00287 0.01419 0.01213 0.00098 54 1PY -0.00077 -0.01271 -0.02186 -0.00370 -0.01158 55 1PZ -0.00156 0.00164 0.00438 0.00306 0.00903 56 23 H 1S -0.00177 0.01984 0.02895 0.00349 0.00983 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21738 2 1PX 0.02919 3 1PY 0.17142 4 1PZ 0.06991 5 2 C 1S -0.21738 6 1PX 0.02920 7 1PY -0.17145 8 1PZ 0.06992 9 3 C 1S 0.02707 10 1PX -0.12054 11 1PY 0.00259 12 1PZ -0.17846 13 4 C 1S 0.02706 14 1PX -0.12053 15 1PY -0.00256 16 1PZ -0.17845 17 5 H 1S 0.26497 18 6 H 1S 0.26500 19 7 H 1S -0.01472 20 8 H 1S -0.01470 21 9 C 1S 0.31623 22 1PX 0.06470 23 1PY -0.18802 24 1PZ 0.08947 25 10 H 1S -0.23667 26 11 H 1S -0.30357 27 12 C 1S 0.31629 28 1PX 0.06474 29 1PY 0.18802 30 1PZ 0.08948 31 13 H 1S -0.30362 32 14 H 1S -0.23671 33 15 C 1S -0.02696 34 1PX -0.01301 35 1PY 0.00000 36 1PZ -0.03741 37 16 H 1S 0.01445 38 17 H 1S 0.07145 39 18 O 1S -0.00268 40 1PX -0.00288 41 1PY -0.00666 42 1PZ 0.01518 43 19 O 1S -0.00268 44 1PX -0.00289 45 1PY 0.00667 46 1PZ 0.01518 47 20 C 1S 0.00727 48 1PX 0.00837 49 1PY -0.00431 50 1PZ 0.00741 51 21 H 1S -0.00403 52 22 C 1S 0.00727 53 1PX 0.00837 54 1PY 0.00431 55 1PZ 0.00741 56 23 H 1S -0.00403 Density Matrix: 1 2 3 4 5 1 1 C 1S 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1PY 0.99973 30 1PZ 1.03230 31 13 H 1S 0.85745 32 14 H 1S 0.86220 33 15 C 1S 1.12623 34 1PX 0.96801 35 1PY 0.68993 36 1PZ 1.00714 37 16 H 1S 0.87185 38 17 H 1S 0.87622 39 18 O 1S 1.85706 40 1PX 1.48807 41 1PY 1.39668 42 1PZ 1.68402 43 19 O 1S 1.85707 44 1PX 1.48807 45 1PY 1.39668 46 1PZ 1.68402 47 20 C 1S 1.13192 48 1PX 0.90474 49 1PY 0.97694 50 1PZ 0.97949 51 21 H 1S 0.82325 52 22 C 1S 1.13192 53 1PX 0.90474 54 1PY 0.97694 55 1PZ 0.97949 56 23 H 1S 0.82325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201374 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201372 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080795 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857866 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 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0.000000 14 H 0.000000 0.862204 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791315 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871847 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876217 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425837 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425837 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993093 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823253 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993095 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823253 Mulliken charges: 1 1 C -0.201374 2 C -0.201372 3 C -0.080797 4 C -0.080795 5 H 0.142134 6 H 0.142134 7 H 0.129821 8 H 0.129822 9 C -0.258254 10 H 0.137796 11 H 0.142544 12 C -0.258256 13 H 0.142547 14 H 0.137796 15 C 0.208685 16 H 0.128153 17 H 0.123783 18 O -0.425837 19 O -0.425837 20 C 0.006907 21 H 0.176747 22 C 0.006905 23 H 0.176747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059239 2 C -0.059238 3 C 0.049024 4 C 0.049026 9 C 0.022087 12 C 0.022087 15 C 0.460621 18 O -0.425837 19 O -0.425837 20 C 0.183654 22 C 0.183652 APT charges: 1 1 C -0.239787 2 C -0.239783 3 C -0.040524 4 C -0.040523 5 H 0.168966 6 H 0.168966 7 H 0.120358 8 H 0.120359 9 C -0.258916 10 H 0.131502 11 H 0.127611 12 C -0.258920 13 H 0.127613 14 H 0.131504 15 C 0.403184 16 H 0.102918 17 H 0.065653 18 O -0.611921 19 O -0.611924 20 C 0.173827 21 H 0.142956 22 C 0.173827 23 H 0.142956 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070821 2 C -0.070817 3 C 0.079834 4 C 0.079836 9 C 0.000197 12 C 0.000197 15 C 0.571754 18 O -0.611921 19 O -0.611924 20 C 0.316783 22 C 0.316784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2444 N-N= 3.833648628836D+02 E-N=-6.904635594720D+02 KE=-3.754907075274D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083890 -1.115494 3 O -1.061952 -0.869014 4 O -0.971861 -0.974435 5 O -0.947496 -0.964104 6 O -0.943818 -0.982712 7 O -0.870944 -0.804203 8 O -0.805742 -0.745587 9 O -0.783583 -0.807155 10 O -0.764682 -0.793702 11 O -0.657742 -0.622427 12 O -0.646371 -0.619384 13 O -0.624524 -0.617283 14 O -0.599626 -0.643697 15 O -0.572008 -0.472065 16 O -0.570925 -0.540385 17 O -0.558002 -0.580342 18 O -0.524324 -0.499592 19 O -0.503387 -0.527383 20 O -0.500863 -0.465161 21 O -0.492316 -0.516470 22 O -0.489804 -0.350451 23 O -0.474261 -0.404813 24 O -0.463245 -0.468008 25 O -0.433058 -0.424585 26 O -0.424105 -0.433302 27 O -0.422743 -0.444426 28 O -0.392719 -0.386261 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299756 33 V 0.058979 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133739 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146474 40 V 0.166129 -0.166940 41 V 0.177833 -0.273432 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185228 -0.246042 45 V 0.194131 -0.229544 46 V 0.202625 -0.265677 47 V 0.207601 -0.260454 48 V 0.208744 -0.242835 49 V 0.213923 -0.269469 50 V 0.217959 -0.266528 51 V 0.223406 -0.252214 52 V 0.230723 -0.264173 53 V 0.234484 -0.249921 54 V 0.237108 -0.260400 55 V 0.239251 -0.215193 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907075274D+01 Exact polarizability: 101.003 0.000 86.916 7.303 0.000 62.029 Approx polarizability: 81.515 0.000 83.841 10.166 0.000 46.268 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 --- -959.3954 -2.7369 -2.0341 -0.6089 -0.0082 1.0595 Low frequencies --- 3.2931 90.7420 111.7999 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9812181 7.8742614 13.0164061 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 -- -959.3954 90.7419 111.7999 Red. masses -- 6.6450 4.4318 5.2243 Frc consts -- 3.6036 0.0215 0.0385 IR Inten -- 15.8062 0.2243 0.7020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.05 -0.08 0.07 -0.02 0.09 0.06 -0.09 2 6 -0.04 -0.11 -0.05 0.08 0.07 0.02 -0.09 0.06 0.09 3 6 0.31 -0.07 -0.12 0.20 -0.07 0.01 -0.23 0.09 0.19 4 6 0.31 0.07 -0.12 -0.20 -0.07 -0.01 0.23 0.09 -0.19 5 1 -0.15 -0.05 0.16 -0.13 0.17 -0.05 0.15 0.07 -0.14 6 1 -0.15 0.05 0.16 0.13 0.17 0.05 -0.15 0.07 0.14 7 1 0.01 -0.02 -0.02 0.29 -0.07 0.07 -0.23 0.09 0.21 8 1 0.01 0.02 -0.02 -0.29 -0.07 -0.07 0.23 0.09 -0.21 9 6 -0.01 0.00 0.02 -0.08 -0.15 -0.02 0.00 -0.01 -0.06 10 1 -0.04 -0.02 -0.04 -0.07 -0.10 0.01 -0.15 -0.07 -0.23 11 1 -0.01 0.01 0.07 -0.10 -0.26 -0.08 -0.06 -0.03 0.09 12 6 -0.01 0.00 0.02 0.08 -0.15 0.02 0.00 -0.01 0.06 13 1 -0.01 -0.01 0.07 0.10 -0.26 0.08 0.06 -0.03 -0.09 14 1 -0.04 0.02 -0.04 0.07 -0.10 -0.01 0.15 -0.07 0.23 15 6 -0.02 0.00 -0.01 0.00 0.18 0.00 0.00 0.02 0.00 16 1 -0.02 0.00 -0.01 0.00 0.13 0.00 0.00 -0.05 0.00 17 1 -0.01 0.00 -0.01 0.00 0.32 0.00 0.00 0.21 0.00 18 8 0.00 0.01 -0.01 0.01 0.09 0.17 -0.03 -0.03 0.18 19 8 0.00 -0.01 -0.01 -0.01 0.09 -0.17 0.03 -0.03 -0.18 20 6 -0.26 -0.14 0.19 0.05 -0.04 0.06 -0.05 -0.11 0.10 21 1 0.30 0.13 -0.28 0.03 -0.16 0.18 0.21 -0.12 -0.01 22 6 -0.26 0.14 0.19 -0.05 -0.04 -0.06 0.05 -0.11 -0.10 23 1 0.30 -0.13 -0.28 -0.03 -0.16 -0.18 -0.21 -0.12 0.01 4 5 6 A A A Frequencies -- 166.4933 207.8486 214.5068 Red. masses -- 2.4615 4.3840 1.9822 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9384 9.8855 0.0533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 2 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 4 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 5 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 6 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 7 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 8 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 9 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 10 1 0.08 0.01 0.00 0.32 0.00 -0.03 0.41 -0.19 0.09 11 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 0.30 0.17 -0.29 12 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 13 1 0.07 0.02 -0.02 0.24 0.01 -0.27 -0.30 0.17 0.30 14 1 0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 -0.19 -0.09 15 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 16 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 17 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 18 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 19 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 20 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 21 1 0.01 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 22 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 23 1 0.01 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 7 8 9 A A A Frequencies -- 226.8081 258.4466 357.8211 Red. masses -- 4.7545 4.7864 2.7923 Frc consts -- 0.1441 0.1884 0.2106 IR Inten -- 0.4108 0.8421 1.8023 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 2 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 5 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 6 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 7 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 8 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 9 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 10 1 -0.30 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 11 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 12 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 13 1 0.22 -0.09 -0.18 -0.02 -0.01 0.17 -0.19 0.00 0.24 14 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 15 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 16 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 17 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 18 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 19 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 20 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 21 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 22 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 23 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 10 11 12 A A A Frequencies -- 452.5272 517.8602 558.1813 Red. masses -- 2.6287 4.4169 4.9166 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7745 0.6699 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 0.03 0.11 0.15 2 6 0.14 0.00 -0.15 0.16 -0.13 0.04 -0.03 0.11 -0.15 3 6 -0.08 0.02 0.04 0.04 -0.03 0.13 -0.08 0.05 -0.05 4 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 0.08 0.05 0.05 5 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 -0.07 0.00 0.30 6 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 0.07 0.00 -0.30 7 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 -0.11 0.07 0.11 8 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 0.11 0.07 -0.11 9 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 0.02 -0.09 0.09 10 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 -0.10 -0.05 0.01 11 1 -0.06 -0.08 0.13 -0.06 0.12 -0.17 -0.04 -0.10 0.24 12 6 0.00 -0.05 -0.01 0.04 0.17 0.17 -0.02 -0.09 -0.09 13 1 0.06 -0.08 -0.13 0.06 0.12 0.17 0.04 -0.10 -0.24 14 1 0.12 -0.05 0.10 0.10 0.14 0.23 0.10 -0.05 -0.01 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.02 -0.04 0.08 19 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.08 20 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 0.23 0.00 -0.22 21 1 -0.04 0.03 0.03 0.16 0.03 -0.16 0.25 0.05 -0.24 22 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 -0.23 0.00 0.22 23 1 0.04 0.03 -0.03 -0.16 0.03 0.16 -0.25 0.05 0.24 13 14 15 A A A Frequencies -- 571.8378 696.3203 770.5271 Red. masses -- 5.9361 6.8905 5.6683 Frc consts -- 1.1437 1.9684 1.9828 IR Inten -- 1.9414 0.6822 4.7886 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.16 0.01 0.00 0.01 0.06 0.04 0.03 2 6 0.15 0.02 0.16 0.01 0.00 0.01 -0.06 0.04 -0.03 3 6 0.03 0.35 -0.03 0.00 0.02 0.01 -0.04 -0.07 0.02 4 6 0.03 -0.35 -0.03 0.00 -0.02 0.01 0.04 -0.07 -0.02 5 1 0.00 0.19 0.11 0.01 0.01 0.00 0.00 0.03 0.08 6 1 0.00 -0.19 0.11 0.01 -0.01 0.00 0.00 0.03 -0.08 7 1 -0.02 0.33 -0.04 -0.05 0.03 0.04 0.31 -0.13 -0.18 8 1 -0.02 -0.33 -0.04 -0.05 -0.03 0.04 -0.31 -0.13 0.18 9 6 -0.05 -0.04 -0.19 -0.02 0.00 0.01 0.01 0.02 -0.03 10 1 -0.16 0.12 -0.20 0.03 -0.03 0.03 -0.09 0.04 -0.11 11 1 -0.09 0.05 0.02 0.02 0.05 -0.04 -0.02 0.03 0.08 12 6 -0.05 0.04 -0.19 -0.02 0.00 0.01 -0.01 0.02 0.03 13 1 -0.09 -0.05 0.02 0.02 -0.05 -0.04 0.02 0.03 -0.07 14 1 -0.16 -0.12 -0.20 0.03 0.03 0.03 0.09 0.04 0.11 15 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 0.17 0.00 16 1 -0.02 0.00 -0.01 0.24 0.00 0.19 0.00 -0.13 0.00 17 1 -0.02 0.00 -0.01 0.36 0.00 0.21 0.00 -0.09 0.00 18 8 -0.01 -0.01 -0.01 -0.01 0.37 0.00 -0.16 0.15 -0.10 19 8 -0.01 0.01 -0.01 -0.01 -0.37 0.00 0.16 0.15 0.10 20 6 -0.07 0.00 0.09 -0.14 0.02 -0.14 -0.12 -0.25 -0.17 21 1 -0.11 0.03 0.08 0.17 -0.31 0.08 -0.14 -0.27 -0.15 22 6 -0.07 0.00 0.09 -0.14 -0.02 -0.14 0.12 -0.25 0.17 23 1 -0.11 -0.03 0.08 0.17 0.31 0.08 0.14 -0.27 0.15 16 17 18 A A A Frequencies -- 772.0526 792.4501 829.4526 Red. masses -- 1.2638 1.1543 2.3442 Frc consts -- 0.4438 0.4271 0.9502 IR Inten -- 8.7514 63.8807 11.0643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 2 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 5 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 6 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 7 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 8 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 9 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 10 1 -0.30 0.25 -0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 11 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 12 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 13 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 14 1 -0.30 -0.25 -0.23 0.11 0.09 0.06 -0.16 -0.05 -0.24 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 17 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 19 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 20 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 21 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 22 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 23 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 19 20 21 A A A Frequencies -- 858.9090 860.6441 933.3061 Red. masses -- 1.3224 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4858 19.4809 3.0772 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 0.05 -0.01 -0.03 -0.01 0.04 0.12 2 6 -0.03 0.03 -0.02 0.05 0.01 -0.03 0.01 0.04 -0.12 3 6 0.01 -0.07 -0.01 0.03 -0.03 -0.01 0.01 -0.08 -0.01 4 6 -0.01 -0.07 0.01 0.03 0.03 -0.01 -0.01 -0.08 0.01 5 1 -0.01 0.04 0.05 -0.28 -0.06 0.28 0.31 0.08 -0.18 6 1 0.01 0.04 -0.05 -0.28 0.06 0.28 -0.31 0.08 0.18 7 1 0.20 -0.10 -0.09 0.16 -0.04 -0.03 -0.43 0.02 0.30 8 1 -0.20 -0.10 0.09 0.16 0.04 -0.03 0.43 0.02 -0.30 9 6 0.00 0.02 -0.01 -0.03 0.01 0.00 -0.06 0.03 -0.04 10 1 0.00 0.06 0.01 0.08 -0.13 0.02 0.07 0.04 0.07 11 1 0.00 0.04 -0.01 0.05 0.12 -0.09 0.01 0.06 -0.20 12 6 0.00 0.02 0.01 -0.03 -0.01 0.00 0.06 0.03 0.04 13 1 0.00 0.04 0.01 0.05 -0.12 -0.09 -0.01 0.06 0.20 14 1 0.00 0.06 -0.01 0.08 0.13 0.02 -0.07 0.04 -0.07 15 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 16 1 0.00 0.08 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 17 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 18 8 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 19 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 20 6 -0.06 0.01 0.02 0.00 0.02 0.01 -0.02 -0.02 0.01 21 1 0.42 0.27 -0.41 -0.36 -0.16 0.32 -0.05 0.01 -0.01 22 6 0.06 0.01 -0.02 0.00 -0.02 0.01 0.02 -0.02 -0.01 23 1 -0.42 0.27 0.41 -0.36 0.16 0.32 0.05 0.01 0.01 22 23 24 A A A Frequencies -- 945.8592 957.8811 978.2225 Red. masses -- 1.4045 1.4636 2.1225 Frc consts -- 0.7403 0.7912 1.1967 IR Inten -- 0.1631 1.4326 45.9781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 0.01 0.00 -0.01 2 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 -0.01 0.00 0.01 3 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 5 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 -0.03 -0.02 0.04 6 1 -0.25 0.01 0.16 -0.40 0.01 0.38 0.03 -0.02 -0.04 7 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 0.05 0.00 -0.05 8 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 -0.05 0.00 0.05 9 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.00 -0.01 10 1 -0.01 0.08 0.08 -0.13 -0.03 -0.18 -0.03 -0.02 -0.03 11 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 -0.02 0.00 12 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 0.01 13 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 -0.02 0.00 14 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 0.03 -0.02 0.03 15 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 16 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 18 8 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.13 0.01 19 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.13 -0.01 20 6 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.03 0.01 -0.03 21 1 0.13 0.18 -0.19 0.02 0.03 -0.03 -0.43 0.29 -0.14 22 6 -0.01 -0.01 0.02 0.00 0.01 0.01 0.03 0.01 0.03 23 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 0.43 0.29 0.14 25 26 27 A A A Frequencies -- 986.9217 1001.0040 1008.2506 Red. masses -- 1.4889 2.3660 1.6367 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2128 10.6455 2.0298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 2 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 3 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 4 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 5 1 0.00 0.00 0.00 -0.01 -0.13 0.14 -0.15 0.20 -0.07 6 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 7 1 0.00 0.00 -0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 8 1 0.00 0.00 -0.01 0.33 0.11 0.25 0.28 0.02 -0.25 9 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 10 1 0.01 -0.01 0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 11 1 0.00 -0.01 0.00 -0.03 0.13 -0.09 0.01 0.13 0.43 12 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 13 1 0.00 0.01 0.00 -0.03 -0.13 -0.09 -0.01 0.13 -0.43 14 1 0.01 0.01 0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 15 6 -0.13 0.00 0.14 0.03 0.00 0.03 0.00 0.01 0.00 16 1 -0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 17 1 0.66 0.00 0.18 0.06 0.00 0.03 0.00 0.01 0.00 18 8 0.03 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 19 8 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 6 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 21 1 -0.01 0.01 0.00 0.09 0.26 -0.24 -0.01 0.02 -0.02 22 6 0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 23 1 -0.01 -0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 28 29 30 A A A Frequencies -- 1029.7604 1045.1200 1052.9762 Red. masses -- 1.0700 1.8259 2.1231 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3717 41.2157 14.0634 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 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 3 6 0.00 0.01 -0.01 0.02 0.00 -0.03 -0.08 -0.08 0.11 4 6 0.00 0.01 0.01 0.02 0.00 -0.03 0.08 -0.08 -0.11 5 1 0.00 -0.02 0.01 0.02 0.02 -0.03 -0.08 0.30 -0.21 6 1 0.00 -0.02 -0.01 0.02 -0.02 -0.03 0.08 0.30 0.21 7 1 -0.01 0.01 -0.01 -0.16 0.03 0.01 0.23 -0.12 -0.05 8 1 0.01 0.01 0.01 -0.16 -0.03 0.01 -0.23 -0.12 0.05 9 6 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.04 0.01 0.13 10 1 -0.01 0.00 -0.02 -0.01 -0.14 -0.06 0.18 0.13 0.32 11 1 -0.01 -0.02 0.00 0.02 0.03 0.03 0.08 0.26 0.04 12 6 0.00 0.00 0.01 0.00 0.02 0.02 0.04 0.01 -0.13 13 1 0.01 -0.02 0.00 0.02 -0.03 0.03 -0.08 0.26 -0.04 14 1 0.01 0.00 0.02 -0.01 0.14 -0.06 -0.18 0.13 -0.32 15 6 0.00 0.03 0.00 0.17 0.00 0.14 0.00 0.04 0.00 16 1 0.00 -0.62 0.00 0.14 0.00 0.13 0.00 -0.09 0.00 17 1 0.00 0.77 0.00 0.16 0.00 0.11 0.00 0.05 0.00 18 8 0.02 -0.02 -0.02 -0.06 -0.05 -0.04 -0.02 -0.02 -0.02 19 8 -0.02 -0.02 0.02 -0.06 0.05 -0.04 0.02 -0.02 0.02 20 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 0.05 0.02 0.01 21 1 -0.07 0.06 -0.05 -0.41 0.40 -0.22 -0.05 -0.01 0.06 22 6 0.01 0.00 0.02 0.00 -0.03 -0.01 -0.05 0.02 -0.01 23 1 0.07 0.06 0.05 -0.41 -0.40 -0.22 0.05 -0.01 -0.06 31 32 33 A A A Frequencies -- 1068.6769 1086.3494 1108.8381 Red. masses -- 4.2521 3.3628 1.4943 Frc consts -- 2.8612 2.3383 1.0825 IR Inten -- 1.8301 30.9531 2.3792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.06 0.06 0.04 2 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.06 -0.06 0.04 3 6 -0.02 -0.03 0.02 0.00 0.03 0.03 0.01 -0.07 0.02 4 6 0.02 -0.03 -0.02 0.00 -0.03 0.03 0.01 0.07 0.02 5 1 -0.03 0.08 -0.03 -0.01 -0.01 0.00 0.04 0.01 0.09 6 1 0.03 0.08 0.03 -0.01 0.01 0.00 0.04 -0.01 0.09 7 1 0.04 -0.04 -0.04 0.16 0.00 0.02 -0.22 -0.05 -0.27 8 1 -0.04 -0.04 0.04 0.16 0.00 0.02 -0.22 0.05 -0.27 9 6 -0.02 0.00 0.03 -0.01 0.01 -0.01 -0.05 -0.05 -0.04 10 1 0.04 0.03 0.08 0.02 0.31 0.18 0.03 0.28 0.19 11 1 0.02 0.06 -0.01 -0.04 -0.16 -0.11 -0.07 -0.35 -0.31 12 6 0.02 0.00 -0.03 -0.01 -0.01 -0.01 -0.05 0.05 -0.04 13 1 -0.02 0.06 0.01 -0.04 0.16 -0.11 -0.07 0.35 -0.31 14 1 -0.04 0.03 -0.08 0.02 -0.31 0.18 0.03 -0.28 0.19 15 6 0.00 -0.22 0.00 0.12 0.00 0.11 0.00 0.00 0.00 16 1 0.00 0.36 0.00 0.12 0.00 0.16 -0.01 0.00 -0.02 17 1 0.00 0.22 0.00 0.21 0.00 0.10 -0.03 0.00 -0.01 18 8 0.14 0.05 0.12 0.07 -0.17 0.04 -0.02 0.02 -0.01 19 8 -0.14 0.05 -0.12 0.07 0.17 0.04 -0.02 -0.02 -0.01 20 6 -0.16 0.03 -0.21 -0.15 -0.04 -0.15 0.03 0.00 0.01 21 1 -0.48 -0.09 0.10 0.02 -0.38 0.12 -0.06 0.04 0.01 22 6 0.16 0.03 0.21 -0.15 0.04 -0.15 0.03 0.00 0.01 23 1 0.48 -0.09 -0.10 0.02 0.38 0.12 -0.06 -0.04 0.01 34 35 36 A A A Frequencies -- 1142.5790 1143.5654 1168.6138 Red. masses -- 1.1135 1.4775 2.0579 Frc consts -- 0.8564 1.1384 1.6558 IR Inten -- 1.0341 15.3077 118.6668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 3 6 -0.01 0.00 0.02 0.05 0.06 -0.06 0.01 0.01 0.02 4 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 5 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 6 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 7 1 0.05 0.00 0.09 0.13 0.07 0.36 -0.03 0.02 -0.02 8 1 -0.05 0.00 -0.09 0.13 -0.07 0.36 -0.03 -0.02 -0.02 9 6 0.07 0.00 -0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 10 1 0.01 0.50 0.19 0.11 0.33 0.29 0.01 0.04 0.03 11 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 0.01 0.02 0.02 12 6 -0.06 0.00 0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 13 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 0.01 -0.02 0.02 14 1 -0.01 0.50 -0.20 0.11 -0.33 0.29 0.01 -0.04 0.03 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 16 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 17 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 18 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 19 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 20 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 21 1 0.00 -0.02 0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 22 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 23 1 0.00 -0.02 -0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 37 38 39 A A A Frequencies -- 1173.5835 1189.6925 1192.1822 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0721 0.8593 1.1067 IR Inten -- 54.9531 0.2396 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.02 0.03 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 5 1 -0.25 0.60 -0.17 -0.13 0.31 -0.11 0.00 0.00 0.00 6 1 -0.25 -0.60 -0.17 0.13 0.31 0.11 0.00 0.00 0.00 7 1 0.00 -0.04 -0.04 -0.30 -0.01 -0.49 0.01 0.00 0.02 8 1 0.00 0.04 -0.04 0.30 -0.01 0.49 -0.01 0.00 -0.02 9 6 0.01 0.05 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 0.01 0.01 11 1 0.00 -0.01 -0.02 -0.04 -0.18 -0.06 -0.01 -0.01 0.00 12 6 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.04 -0.18 0.06 0.01 -0.01 0.00 14 1 -0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 0.01 -0.01 15 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 16 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 17 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 18 8 0.04 0.01 0.03 0.00 0.00 0.00 0.03 0.05 0.03 19 8 0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 20 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 0.04 21 1 -0.10 0.10 -0.08 0.01 0.01 -0.01 -0.38 0.39 -0.22 22 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 23 1 -0.10 -0.10 -0.08 -0.01 0.01 0.01 0.38 0.39 0.22 40 41 42 A A A Frequencies -- 1201.3535 1271.8250 1282.0647 Red. masses -- 1.0819 1.1163 1.3958 Frc consts -- 0.9200 1.0638 1.3517 IR Inten -- 8.0422 15.4834 2.9326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 5 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 6 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 7 1 -0.14 0.00 -0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 8 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 9 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 10 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.08 11 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 12 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 13 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 14 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.08 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 16 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 17 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 21 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 22 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 23 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1284.7716 1287.6819 1301.6401 Red. masses -- 1.5383 1.1844 1.5577 Frc consts -- 1.4960 1.1571 1.5549 IR Inten -- 5.0896 36.5350 5.4414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 2 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 3 6 -0.01 0.03 -0.04 0.00 -0.02 0.02 -0.01 0.01 -0.02 4 6 -0.01 -0.03 -0.04 0.00 0.02 0.02 0.01 0.01 0.02 5 1 0.07 -0.14 0.05 -0.03 0.06 -0.02 -0.06 0.13 -0.05 6 1 0.07 0.14 0.05 -0.03 -0.07 -0.02 0.06 0.13 0.05 7 1 -0.11 0.02 -0.23 0.05 -0.01 0.12 0.05 0.01 0.09 8 1 -0.11 -0.02 -0.23 0.05 0.01 0.12 -0.05 0.01 -0.09 9 6 0.01 0.12 0.06 -0.02 -0.04 -0.07 0.00 0.01 0.00 10 1 -0.07 -0.03 -0.08 0.30 -0.18 0.18 -0.05 -0.02 -0.05 11 1 0.00 -0.09 -0.16 -0.19 -0.18 0.34 0.02 -0.02 -0.09 12 6 0.01 -0.12 0.06 -0.02 0.04 -0.07 0.00 0.01 0.00 13 1 0.00 0.09 -0.16 -0.19 0.18 0.34 -0.02 -0.02 0.09 14 1 -0.07 0.03 -0.08 0.30 0.18 0.18 0.05 -0.02 0.05 15 6 -0.06 0.00 -0.05 -0.03 0.00 -0.03 0.00 -0.14 0.00 16 1 0.15 0.00 0.56 0.10 0.00 0.35 0.00 0.64 0.00 17 1 0.58 0.00 0.04 0.36 0.00 0.02 0.00 0.61 0.00 18 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.05 0.04 -0.03 19 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.05 0.04 0.03 20 6 0.01 0.01 0.01 0.01 0.00 0.01 0.06 -0.05 0.05 21 1 0.03 -0.01 0.02 0.02 -0.01 0.01 -0.11 0.15 -0.09 22 6 0.01 -0.01 0.01 0.01 0.00 0.01 -0.06 -0.05 -0.05 23 1 0.03 0.01 0.02 0.02 0.01 0.01 0.11 0.15 0.09 46 47 48 A A A Frequencies -- 1305.0282 1346.7337 1384.7752 Red. masses -- 1.3364 1.8657 4.6629 Frc consts -- 1.3410 1.9936 5.2682 IR Inten -- 0.2861 20.1908 28.2892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.01 0.03 0.00 0.07 -0.16 0.06 2 6 0.03 0.06 0.02 0.01 0.03 0.00 0.07 0.16 0.06 3 6 0.04 -0.02 0.07 0.03 -0.05 0.07 -0.01 -0.08 -0.15 4 6 -0.04 -0.02 -0.07 -0.03 -0.05 -0.07 -0.01 0.08 -0.15 5 1 0.20 -0.41 0.15 0.10 -0.20 0.07 -0.02 -0.06 0.07 6 1 -0.20 -0.41 -0.15 -0.10 -0.20 -0.07 -0.02 0.06 0.07 7 1 -0.21 -0.01 -0.33 -0.02 -0.03 0.01 -0.19 -0.02 0.08 8 1 0.21 -0.01 0.33 0.02 -0.03 -0.01 -0.19 0.02 0.08 9 6 0.01 -0.04 0.00 0.04 0.11 0.13 -0.01 -0.03 0.03 10 1 0.03 0.16 0.10 -0.01 -0.39 -0.19 0.09 0.22 0.21 11 1 0.03 0.16 0.13 -0.09 -0.42 -0.17 0.01 0.13 0.12 12 6 -0.01 -0.04 0.00 -0.04 0.11 -0.13 -0.01 0.03 0.03 13 1 -0.03 0.16 -0.13 0.09 -0.42 0.17 0.01 -0.13 0.12 14 1 -0.03 0.16 -0.10 0.01 -0.39 0.19 0.09 -0.22 0.21 15 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 16 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 -0.03 17 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 18 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.01 19 8 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.01 20 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 0.30 0.02 21 1 -0.04 0.04 -0.02 -0.01 0.00 0.01 0.38 0.11 0.02 22 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 0.02 23 1 0.04 0.04 0.02 0.01 0.00 -0.01 0.38 -0.11 0.02 49 50 51 A A A Frequencies -- 1443.8237 1549.3738 1598.3256 Red. masses -- 3.5459 8.6812 7.9383 Frc consts -- 4.3552 12.2784 11.9484 IR Inten -- 2.2811 20.7796 6.8983 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 0.07 -0.14 0.35 -0.11 -0.26 0.19 -0.23 2 6 0.07 -0.23 0.07 -0.14 -0.35 -0.11 0.26 0.19 0.23 3 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 -0.24 -0.15 -0.28 4 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 0.24 -0.15 0.28 5 1 0.23 -0.19 0.20 0.02 0.04 -0.06 0.06 -0.32 0.00 6 1 0.23 0.19 0.20 0.02 -0.04 -0.06 -0.06 -0.32 0.00 7 1 0.27 -0.06 0.35 0.07 0.09 0.09 0.03 -0.15 0.10 8 1 0.27 0.06 0.35 0.07 -0.09 0.09 -0.03 -0.15 -0.10 9 6 0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 0.01 -0.05 10 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 -0.04 -0.05 -0.05 11 1 0.01 0.13 0.15 0.01 -0.10 -0.11 0.02 -0.10 -0.16 12 6 0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 0.01 0.05 13 1 0.01 -0.13 0.15 0.01 0.10 -0.11 -0.02 -0.10 0.16 14 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 0.04 -0.05 0.05 15 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 20 6 0.00 -0.03 0.00 0.01 0.37 -0.02 0.01 0.01 -0.01 21 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 -0.01 0.02 22 6 0.00 0.03 0.00 0.01 -0.37 -0.02 -0.01 0.01 0.01 23 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 -0.01 -0.02 52 53 54 A A A Frequencies -- 2651.0617 2657.0467 2673.2242 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9061 76.3126 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 1 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.31 0.17 -0.36 0.01 0.00 -0.01 0.30 0.18 -0.36 11 1 0.43 -0.18 0.16 0.02 -0.01 0.01 0.43 -0.18 0.16 12 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 13 1 -0.43 -0.18 -0.16 0.02 0.01 0.01 0.43 0.18 0.16 14 1 -0.31 0.17 0.36 0.01 0.00 -0.01 0.30 -0.18 -0.36 15 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.64 0.00 0.17 0.05 0.00 -0.01 17 1 0.00 0.00 0.00 -0.05 0.00 0.74 0.00 0.00 0.00 18 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 55 56 57 A A A Frequencies -- 2697.1543 2732.6520 2733.9118 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3686 9.0414 43.2440 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 -0.01 0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 5 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 7 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.12 0.01 8 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.12 0.01 9 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 10 1 -0.02 -0.01 0.02 -0.32 -0.16 0.33 -0.32 -0.15 0.33 11 1 -0.01 0.00 0.00 0.45 -0.17 0.13 0.45 -0.17 0.13 12 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 13 1 -0.01 0.00 0.00 -0.45 -0.17 -0.13 0.45 0.17 0.13 14 1 -0.02 0.01 0.02 0.32 -0.16 -0.33 -0.32 0.15 0.33 15 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 18 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3233 2741.4492 2747.5142 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1949 38.6731 176.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 4 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 5 1 -0.08 -0.07 -0.09 0.07 0.07 0.08 -0.04 -0.03 -0.04 6 1 0.08 -0.07 0.09 0.07 -0.07 0.08 0.04 -0.03 0.04 7 1 0.10 0.62 -0.05 0.10 0.65 -0.06 0.04 0.23 -0.02 8 1 -0.10 0.62 0.05 0.10 -0.65 -0.06 -0.04 0.23 0.02 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 0.01 0.00 -0.01 11 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 -0.02 0.01 -0.01 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.09 0.03 0.03 0.09 0.03 0.03 0.02 0.01 0.01 14 1 -0.06 0.03 0.06 -0.05 0.02 0.05 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 21 1 -0.06 -0.16 -0.17 0.05 0.12 0.13 0.17 0.44 0.46 22 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.04 0.03 23 1 0.06 -0.16 0.17 0.05 -0.12 0.13 -0.17 0.44 -0.46 61 62 63 A A A Frequencies -- 2752.6207 2759.1067 2770.1336 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5686 75.1690 144.5050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 2 6 -0.01 0.00 -0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.10 0.09 0.12 0.38 0.34 0.46 0.37 0.34 0.44 6 1 0.10 -0.09 0.12 -0.38 0.34 -0.46 0.37 -0.34 0.44 7 1 0.02 0.15 -0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 8 1 0.02 -0.15 -0.01 -0.03 0.15 0.01 -0.03 0.16 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.02 11 1 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 14 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 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 6 0.01 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 -0.17 -0.44 -0.47 0.00 0.01 0.01 0.04 0.09 0.10 22 6 0.01 -0.04 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 23 1 -0.17 0.44 -0.47 0.00 0.01 -0.01 0.04 -0.09 0.10 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 949.848961643.956101763.84878 X 0.99984 0.00000 0.01798 Y 0.00000 1.00000 0.00000 Z -0.01798 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90003 1.09780 1.02318 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.6 (Joules/Mol) 112.13447 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.85 239.55 299.05 308.63 (Kelvin) 326.33 371.85 514.82 651.08 745.08 803.10 822.75 1001.85 1108.62 1110.81 1140.16 1193.40 1235.78 1238.27 1342.82 1360.88 1378.18 1407.44 1419.96 1440.22 1450.65 1481.59 1503.69 1515.00 1537.59 1563.01 1595.37 1643.91 1645.33 1681.37 1688.52 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.68 1872.77 1877.64 1937.65 1992.38 2077.34 2229.20 2299.63 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.06 3960.40 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407394D-66 -66.389986 -152.868592 Total V=0 0.638347D+16 15.805057 36.392488 Vib (Bot) 0.930219D-80 -80.031415 -184.279142 Vib (Bot) 1 0.226553D+01 0.355170 0.817808 Vib (Bot) 2 0.183124D+01 0.262746 0.604995 Vib (Bot) 3 0.121179D+01 0.083426 0.192096 Vib (Bot) 4 0.956402D+00 -0.019360 -0.044577 Vib (Bot) 5 0.924233D+00 -0.034219 -0.078791 Vib (Bot) 6 0.869598D+00 -0.060682 -0.139725 Vib (Bot) 7 0.752108D+00 -0.123720 -0.284875 Vib (Bot) 8 0.512983D+00 -0.289897 -0.667513 Vib (Bot) 9 0.378176D+00 -0.422306 -0.972395 Vib (Bot) 10 0.312305D+00 -0.505421 -1.163775 Vib (Bot) 11 0.278937D+00 -0.554493 -1.276768 Vib (Bot) 12 0.268653D+00 -0.570808 -1.314335 Vib (V=0) 0.145757D+03 2.163628 4.981938 Vib (V=0) 1 0.282005D+01 0.450256 1.036754 Vib (V=0) 2 0.239828D+01 0.379899 0.874750 Vib (V=0) 3 0.181089D+01 0.257892 0.593817 Vib (V=0) 4 0.157921D+01 0.198441 0.456928 Vib (V=0) 5 0.155081D+01 0.190559 0.438779 Vib (V=0) 6 0.150310D+01 0.176986 0.407526 Vib (V=0) 7 0.140314D+01 0.147102 0.338714 Vib (V=0) 8 0.121635D+01 0.085057 0.195851 Vib (V=0) 9 0.112691D+01 0.051890 0.119480 Vib (V=0) 10 0.108952D+01 0.037235 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070033 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594086D+06 5.773849 13.294780 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000268 0.000000249 0.000000236 2 6 -0.000000265 0.000000485 0.000001701 3 6 -0.000000940 -0.000000288 -0.000000584 4 6 0.000000242 0.000000474 -0.000000188 5 1 0.000000245 0.000000087 -0.000000161 6 1 0.000000447 -0.000000151 -0.000000389 7 1 0.000000269 -0.000000137 -0.000000100 8 1 -0.000000064 -0.000000165 0.000000243 9 6 0.000000288 -0.000000541 0.000000211 10 1 0.000000000 0.000000135 0.000000023 11 1 0.000000286 0.000000057 -0.000000238 12 6 0.000000273 0.000000233 -0.000000094 13 1 -0.000000215 0.000000196 0.000000787 14 1 -0.000000470 -0.000000232 -0.000000331 15 6 0.000000098 -0.000000215 -0.000000517 16 1 -0.000000026 -0.000000077 -0.000000125 17 1 0.000000086 0.000000063 0.000000045 18 8 -0.000000393 -0.000000218 0.000001015 19 8 -0.000000787 0.000000231 0.000000167 20 6 0.000000590 0.000001290 -0.000000942 21 1 -0.000000051 -0.000000379 -0.000000014 22 6 0.000000099 -0.000001626 -0.000001250 23 1 0.000000555 0.000000529 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001701 RMS 0.000000509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001048 RMS 0.000000187 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 --- -0.09451 0.00094 0.00141 0.00156 0.00255 Eigenvalues --- 0.00625 0.00964 0.01070 0.01202 0.01471 Eigenvalues --- 0.01541 0.01634 0.01731 0.01862 0.02051 Eigenvalues --- 0.02195 0.02310 0.02477 0.02894 0.02967 Eigenvalues --- 0.03133 0.03575 0.03841 0.04047 0.04491 Eigenvalues --- 0.04522 0.04651 0.04977 0.05178 0.05404 Eigenvalues --- 0.05766 0.05885 0.06413 0.07494 0.09321 Eigenvalues --- 0.10087 0.10258 0.10556 0.12919 0.15298 Eigenvalues --- 0.18392 0.19999 0.22032 0.22713 0.23125 Eigenvalues --- 0.23528 0.24139 0.24949 0.26038 0.26339 Eigenvalues --- 0.26374 0.26582 0.27635 0.28196 0.29016 Eigenvalues --- 0.29953 0.32496 0.32610 0.33705 0.40315 Eigenvalues --- 0.48232 0.48498 0.57926 Eigenvectors required to have negative eigenvalues: R12 R8 D97 D91 R27 1 0.58034 0.49465 0.19946 -0.17696 -0.16466 R1 R9 D99 D94 R2 1 0.15822 0.15361 -0.15245 0.14698 -0.14248 Angle between quadratic step and forces= 68.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 0.00000 0.00000 0.00000 0.00000 2.65757 R2 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R7 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R8 4.05250 0.00000 0.00000 -0.00001 -0.00001 4.05249 R9 4.46256 0.00000 0.00000 0.00000 0.00000 4.46256 R10 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R11 2.84864 0.00000 0.00000 0.00000 0.00000 2.84863 R12 4.05249 0.00000 0.00000 0.00000 0.00000 4.05249 R13 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R14 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R15 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R16 4.29198 0.00000 0.00000 -0.00005 -0.00005 4.29193 R17 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 4.29175 0.00000 0.00000 0.00019 0.00019 4.29193 R20 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R23 2.74459 0.00000 0.00000 0.00000 0.00000 2.74458 R24 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R25 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R26 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R27 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R28 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 A1 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A2 2.09699 0.00000 0.00000 0.00000 0.00000 2.09698 A3 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A4 2.05850 0.00000 0.00000 0.00000 0.00000 2.05849 A5 2.09699 0.00000 0.00000 0.00000 0.00000 2.09698 A6 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A7 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A8 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A9 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A10 1.54330 0.00000 0.00000 0.00001 0.00001 1.54331 A11 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A12 1.71091 0.00000 0.00000 -0.00001 -0.00001 1.71090 A13 1.38653 0.00000 0.00000 -0.00001 -0.00001 1.38652 A14 1.69709 0.00000 0.00000 0.00002 0.00002 1.69711 A15 2.14568 0.00000 0.00000 0.00002 0.00002 2.14570 A16 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A17 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A18 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A19 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A20 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A21 1.69712 0.00000 0.00000 -0.00001 -0.00001 1.69711 A22 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A23 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A24 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A25 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A26 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A27 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A28 2.14655 0.00000 0.00000 0.00005 0.00005 2.14660 A29 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A30 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A31 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A32 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A33 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A34 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A35 2.14665 0.00000 0.00000 -0.00005 -0.00005 2.14660 A36 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A37 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A38 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A39 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A40 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A41 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A42 1.07247 0.00000 0.00000 -0.00002 -0.00002 1.07246 A43 1.81216 0.00000 0.00000 -0.00004 -0.00004 1.81213 A44 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A45 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A46 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A47 1.79127 0.00000 0.00000 -0.00002 -0.00002 1.79125 A48 1.53289 0.00000 0.00000 0.00000 0.00000 1.53289 A49 1.88090 0.00000 0.00000 0.00000 0.00000 1.88089 A50 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A51 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A52 2.30117 0.00000 0.00000 0.00001 0.00001 2.30118 A53 1.79127 0.00000 0.00000 -0.00001 -0.00001 1.79125 A54 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A55 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A56 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A57 2.30117 0.00000 0.00000 0.00001 0.00001 2.30118 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.97000 0.00000 0.00000 -0.00002 -0.00002 2.96997 D3 -2.96998 0.00000 0.00000 0.00000 0.00000 -2.96997 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -2.95427 0.00000 0.00000 0.00000 0.00000 -2.95427 D6 0.61602 0.00000 0.00000 0.00000 0.00000 0.61602 D7 -1.15998 0.00000 0.00000 0.00001 0.00001 -1.15998 D8 0.01390 0.00000 0.00000 -0.00001 -0.00001 0.01389 D9 -2.69899 0.00000 0.00000 -0.00001 -0.00001 -2.69900 D10 1.80819 0.00000 0.00000 0.00000 0.00000 1.80818 D11 2.95428 0.00000 0.00000 -0.00001 -0.00001 2.95427 D12 -0.61600 0.00000 0.00000 -0.00002 -0.00002 -0.61602 D13 1.15997 0.00000 0.00000 0.00000 0.00000 1.15998 D14 1.61500 0.00000 0.00000 0.00001 0.00001 1.61501 D15 -0.01390 0.00000 0.00000 0.00001 0.00001 -0.01389 D16 2.69900 0.00000 0.00000 0.00000 0.00000 2.69900 D17 -1.80821 0.00000 0.00000 0.00002 0.00002 -1.80818 D18 -1.35318 0.00000 0.00000 0.00002 0.00002 -1.35315 D19 0.58678 0.00000 0.00000 0.00006 0.00006 0.58683 D20 2.74954 0.00000 0.00000 0.00007 0.00007 2.74961 D21 -1.52844 0.00000 0.00000 0.00007 0.00007 -1.52837 D22 -2.95958 0.00000 0.00000 0.00005 0.00005 -2.95954 D23 -0.79682 0.00000 0.00000 0.00005 0.00005 -0.79676 D24 1.20838 0.00000 0.00000 0.00006 0.00006 1.20844 D25 -1.17337 0.00000 0.00000 0.00004 0.00004 -1.17332 D26 0.98940 0.00000 0.00000 0.00005 0.00005 0.98945 D27 2.99460 0.00000 0.00000 0.00006 0.00006 2.99466 D28 -1.32985 0.00000 0.00000 0.00004 0.00004 -1.32982 D29 0.83291 0.00000 0.00000 0.00005 0.00005 0.83296 D30 2.83811 0.00000 0.00000 0.00005 0.00005 2.83816 D31 -3.02753 0.00000 0.00000 0.00001 0.00001 -3.02752 D32 -1.01688 0.00000 0.00000 0.00000 0.00000 -1.01688 D33 1.12418 0.00000 0.00000 0.00000 0.00000 1.12418 D34 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D35 -0.90774 0.00000 0.00000 0.00000 0.00000 -0.90774 D36 1.10290 0.00000 0.00000 0.00000 0.00000 1.10290 D37 1.52834 0.00000 0.00000 0.00004 0.00004 1.52837 D38 -2.74965 0.00000 0.00000 0.00004 0.00004 -2.74961 D39 -0.58687 0.00000 0.00000 0.00004 0.00004 -0.58683 D40 -1.20848 0.00000 0.00000 0.00004 0.00004 -1.20844 D41 0.79672 0.00000 0.00000 0.00004 0.00004 0.79676 D42 2.95950 0.00000 0.00000 0.00004 0.00004 2.95954 D43 -2.99470 0.00000 0.00000 0.00004 0.00004 -2.99466 D44 -0.98949 0.00000 0.00000 0.00004 0.00004 -0.98945 D45 1.17328 0.00000 0.00000 0.00004 0.00004 1.17332 D46 3.02753 0.00000 0.00000 -0.00001 -0.00001 3.02752 D47 -1.31390 0.00000 0.00000 -0.00001 -0.00001 -1.31391 D48 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D49 -1.12417 0.00000 0.00000 -0.00001 -0.00001 -1.12418 D50 0.81758 0.00000 0.00000 -0.00001 -0.00001 0.81757 D51 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D52 0.90775 0.00000 0.00000 -0.00001 -0.00001 0.90774 D53 2.84950 0.00000 0.00000 -0.00001 -0.00001 2.84949 D54 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D55 1.72177 0.00000 0.00000 0.00001 0.00001 1.72178 D56 -2.53229 0.00000 0.00000 0.00002 0.00002 -2.53227 D57 -0.46337 0.00000 0.00000 0.00002 0.00002 -0.46336 D58 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D59 -2.15609 0.00000 0.00000 -0.00008 -0.00008 -2.15617 D60 2.09899 0.00000 0.00000 -0.00008 -0.00008 2.09891 D61 -2.09885 0.00000 0.00000 -0.00006 -0.00006 -2.09891 D62 2.02818 0.00000 0.00000 -0.00008 -0.00008 2.02810 D63 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D64 2.15623 0.00000 0.00000 -0.00007 -0.00007 2.15617 D65 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D66 -2.02802 0.00000 0.00000 -0.00008 -0.00008 -2.02810 D67 0.50832 0.00000 0.00000 0.00000 0.00000 0.50833 D68 -1.20926 0.00000 0.00000 -0.00001 -0.00001 -1.20927 D69 -1.72183 0.00000 0.00000 0.00004 0.00004 -1.72178 D70 0.46330 0.00000 0.00000 0.00005 0.00005 0.46336 D71 2.53223 0.00000 0.00000 0.00005 0.00005 2.53228 D72 -0.50830 0.00000 0.00000 -0.00003 -0.00003 -0.50833 D73 1.20934 0.00000 0.00000 -0.00007 -0.00007 1.20927 D74 -2.58752 0.00000 0.00000 -0.00001 -0.00001 -2.58753 D75 2.58752 0.00000 0.00000 0.00001 0.00001 2.58753 D76 -0.45636 0.00000 0.00000 -0.00002 -0.00002 -0.45637 D77 -1.56450 0.00000 0.00000 0.00001 0.00001 -1.56449 D78 1.56451 0.00000 0.00000 -0.00001 -0.00001 1.56449 D79 0.45636 0.00000 0.00000 0.00001 0.00001 0.45637 D80 -2.08570 0.00000 0.00000 0.00004 0.00004 -2.08566 D81 1.98676 0.00000 0.00000 0.00004 0.00004 1.98680 D82 -0.05727 0.00000 0.00000 0.00004 0.00004 -0.05722 D83 2.08570 0.00000 0.00000 -0.00004 -0.00004 2.08566 D84 -1.98676 0.00000 0.00000 -0.00004 -0.00004 -1.98680 D85 0.05726 0.00000 0.00000 -0.00004 -0.00004 0.05722 D86 -1.95619 0.00000 0.00000 -0.00002 -0.00002 -1.95621 D87 2.71087 0.00000 0.00000 -0.00001 -0.00001 2.71085 D88 0.03620 0.00000 0.00000 -0.00003 -0.00003 0.03617 D89 1.95619 0.00000 0.00000 0.00002 0.00002 1.95621 D90 -0.03619 0.00000 0.00000 0.00002 0.00002 -0.03617 D91 -2.71088 0.00000 0.00000 0.00002 0.00002 -2.71085 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.93349 0.00000 0.00000 -0.00002 -0.00002 1.93347 D94 -1.80652 0.00000 0.00000 -0.00002 -0.00002 -1.80654 D95 -1.93349 0.00000 0.00000 0.00002 0.00002 -1.93347 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 2.54318 0.00000 0.00000 0.00000 0.00000 2.54317 D98 1.80654 0.00000 0.00000 0.00000 0.00000 1.80654 D99 -2.54316 0.00000 0.00000 -0.00001 -0.00001 -2.54318 D100 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.963753D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,22) 2.1445 -DE/DX = 0.0 ! ! R9 R(3,23) 2.3615 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0896 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5074 -DE/DX = 0.0 ! ! R12 R(4,20) 2.1445 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R14 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R15 R(9,12) 1.541 -DE/DX = 0.0 ! ! R16 R(11,17) 2.2712 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1086 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1101 -DE/DX = 0.0 ! ! R19 R(13,17) 2.2711 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0982 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0976 -DE/DX = 0.0 ! ! R22 R(15,18) 1.4524 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4524 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4124 -DE/DX = 0.0 ! ! R25 R(19,22) 1.4124 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0734 -DE/DX = 0.0 ! ! R27 R(20,22) 1.4009 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9429 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1484 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.1544 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9431 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1484 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.1542 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.6853 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1871 -DE/DX = 0.0 ! ! A9 A(2,3,22) 95.6275 -DE/DX = 0.0 ! ! A10 A(2,3,23) 88.4245 -DE/DX = 0.0 ! ! A11 A(7,3,12) 114.8024 -DE/DX = 0.0 ! ! A12 A(7,3,22) 98.0281 -DE/DX = 0.0 ! ! A13 A(7,3,23) 79.4425 -DE/DX = 0.0 ! ! A14 A(12,3,22) 97.236 -DE/DX = 0.0 ! ! A15 A(12,3,23) 122.9384 -DE/DX = 0.0 ! ! A16 A(1,4,8) 120.6856 -DE/DX = 0.0 ! ! A17 A(1,4,9) 120.1862 -DE/DX = 0.0 ! ! A18 A(1,4,20) 95.6275 -DE/DX = 0.0 ! ! A19 A(8,4,9) 114.8027 -DE/DX = 0.0 ! ! A20 A(8,4,20) 98.0272 -DE/DX = 0.0 ! ! A21 A(9,4,20) 97.2376 -DE/DX = 0.0 ! ! A22 A(4,9,10) 107.9308 -DE/DX = 0.0 ! ! A23 A(4,9,11) 109.9047 -DE/DX = 0.0 ! ! A24 A(4,9,12) 112.8076 -DE/DX = 0.0 ! ! A25 A(10,9,11) 105.7649 -DE/DX = 0.0 ! ! A26 A(10,9,12) 109.5657 -DE/DX = 0.0 ! ! A27 A(11,9,12) 110.5897 -DE/DX = 0.0 ! ! A28 A(9,11,17) 122.9881 -DE/DX = 0.0 ! ! A29 A(3,12,9) 112.8075 -DE/DX = 0.0 ! ! A30 A(3,12,13) 109.9041 -DE/DX = 0.0 ! ! A31 A(3,12,14) 107.9316 -DE/DX = 0.0 ! ! A32 A(9,12,13) 110.5897 -DE/DX = 0.0 ! ! A33 A(9,12,14) 109.566 -DE/DX = 0.0 ! ! A34 A(13,12,14) 105.7647 -DE/DX = 0.0 ! ! A35 A(12,13,17) 122.9939 -DE/DX = 0.0 ! ! A36 A(16,15,17) 115.8997 -DE/DX = 0.0 ! ! A37 A(16,15,18) 108.2059 -DE/DX = 0.0 ! ! A38 A(16,15,19) 108.2058 -DE/DX = 0.0 ! ! A39 A(17,15,18) 108.7402 -DE/DX = 0.0 ! ! A40 A(17,15,19) 108.7402 -DE/DX = 0.0 ! ! A41 A(18,15,19) 106.6727 -DE/DX = 0.0 ! ! A42 A(11,17,13) 61.4483 -DE/DX = 0.0 ! ! A43 A(11,17,15) 103.8293 -DE/DX = 0.0 ! ! A44 A(13,17,15) 103.8274 -DE/DX = 0.0 ! ! A45 A(15,18,20) 107.4022 -DE/DX = 0.0 ! ! A46 A(15,19,22) 107.4022 -DE/DX = 0.0 ! ! A47 A(4,20,18) 102.6322 -DE/DX = 0.0 ! ! A48 A(4,20,21) 87.8283 -DE/DX = 0.0 ! ! A49 A(4,20,22) 107.7674 -DE/DX = 0.0 ! ! A50 A(18,20,21) 111.2086 -DE/DX = 0.0 ! ! A51 A(18,20,22) 109.2048 -DE/DX = 0.0 ! ! A52 A(21,20,22) 131.8472 -DE/DX = 0.0 ! ! A53 A(3,22,19) 102.632 -DE/DX = 0.0 ! ! A54 A(3,22,20) 107.7669 -DE/DX = 0.0 ! ! A55 A(19,22,20) 109.2048 -DE/DX = 0.0 ! ! A56 A(19,22,23) 111.2092 -DE/DX = 0.0 ! ! A57 A(20,22,23) 131.8472 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.1684 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -170.1671 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -169.2674 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 35.2955 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) -66.4621 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.7961 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -154.6409 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) 103.6015 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 169.2678 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -35.2944 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) 66.4615 -DE/DX = 0.0 ! ! D14 D(1,2,3,23) 92.5328 -DE/DX = 0.0 ! ! D15 D(6,2,3,7) -0.7963 -DE/DX = 0.0 ! ! D16 D(6,2,3,12) 154.6415 -DE/DX = 0.0 ! ! D17 D(6,2,3,22) -103.6026 -DE/DX = 0.0 ! ! D18 D(6,2,3,23) -77.5313 -DE/DX = 0.0 ! ! D19 D(2,3,12,9) 33.6198 -DE/DX = 0.0 ! ! D20 D(2,3,12,13) 157.5372 -DE/DX = 0.0 ! ! D21 D(2,3,12,14) -87.5734 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) -169.5716 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -45.6541 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 69.2353 -DE/DX = 0.0 ! ! D25 D(22,3,12,9) -67.2289 -DE/DX = 0.0 ! ! D26 D(22,3,12,13) 56.6885 -DE/DX = 0.0 ! ! D27 D(22,3,12,14) 171.578 -DE/DX = 0.0 ! ! D28 D(23,3,12,9) -76.195 -DE/DX = 0.0 ! ! D29 D(23,3,12,13) 47.7224 -DE/DX = 0.0 ! ! D30 D(23,3,12,14) 162.6119 -DE/DX = 0.0 ! ! D31 D(2,3,22,19) -173.4645 -DE/DX = 0.0 ! ! D32 D(2,3,22,20) -58.2632 -DE/DX = 0.0 ! ! D33 D(7,3,22,19) 64.4106 -DE/DX = 0.0 ! ! D34 D(7,3,22,20) 179.6119 -DE/DX = 0.0 ! ! D35 D(12,3,22,19) -52.0096 -DE/DX = 0.0 ! ! D36 D(12,3,22,20) 63.1917 -DE/DX = 0.0 ! ! D37 D(1,4,9,10) 87.5672 -DE/DX = 0.0 ! ! D38 D(1,4,9,11) -157.5433 -DE/DX = 0.0 ! ! D39 D(1,4,9,12) -33.6252 -DE/DX = 0.0 ! ! D40 D(8,4,9,10) -69.2408 -DE/DX = 0.0 ! ! D41 D(8,4,9,11) 45.6488 -DE/DX = 0.0 ! ! D42 D(8,4,9,12) 169.5668 -DE/DX = 0.0 ! ! D43 D(20,4,9,10) -171.5834 -DE/DX = 0.0 ! ! D44 D(20,4,9,11) -56.6938 -DE/DX = 0.0 ! ! D45 D(20,4,9,12) 67.2242 -DE/DX = 0.0 ! ! D46 D(1,4,20,18) 173.4646 -DE/DX = 0.0 ! ! D47 D(1,4,20,21) -75.2812 -DE/DX = 0.0 ! ! D48 D(1,4,20,22) 58.263 -DE/DX = 0.0 ! ! D49 D(8,4,20,18) -64.4103 -DE/DX = 0.0 ! ! D50 D(8,4,20,21) 46.8439 -DE/DX = 0.0 ! ! D51 D(8,4,20,22) -179.612 -DE/DX = 0.0 ! ! D52 D(9,4,20,18) 52.0103 -DE/DX = 0.0 ! ! D53 D(9,4,20,21) 163.2645 -DE/DX = 0.0 ! ! D54 D(9,4,20,22) -63.1913 -DE/DX = 0.0 ! ! D55 D(4,9,11,17) 98.6501 -DE/DX = 0.0 ! ! D56 D(10,9,11,17) -145.0897 -DE/DX = 0.0 ! ! D57 D(12,9,11,17) -26.5493 -DE/DX = 0.0 ! ! D58 D(4,9,12,3) 0.0035 -DE/DX = 0.0 ! ! D59 D(4,9,12,13) -123.5351 -DE/DX = 0.0 ! ! D60 D(4,9,12,14) 120.2633 -DE/DX = 0.0 ! ! D61 D(10,9,12,3) -120.2552 -DE/DX = 0.0 ! ! D62 D(10,9,12,13) 116.2062 -DE/DX = 0.0 ! ! D63 D(10,9,12,14) 0.0046 -DE/DX = 0.0 ! ! D64 D(11,9,12,3) 123.5431 -DE/DX = 0.0 ! ! D65 D(11,9,12,13) 0.0045 -DE/DX = 0.0 ! ! D66 D(11,9,12,14) -116.1971 -DE/DX = 0.0 ! ! D67 D(9,11,17,13) 29.1248 -DE/DX = 0.0 ! ! D68 D(9,11,17,15) -69.2857 -DE/DX = 0.0 ! ! D69 D(3,12,13,17) -98.6534 -DE/DX = 0.0 ! ! D70 D(9,12,13,17) 26.5454 -DE/DX = 0.0 ! ! D71 D(14,12,13,17) 145.0859 -DE/DX = 0.0 ! ! D72 D(12,13,17,11) -29.1235 -DE/DX = 0.0 ! ! D73 D(12,13,17,15) 69.2902 -DE/DX = 0.0 ! ! D74 D(16,15,17,11) -148.2539 -DE/DX = 0.0 ! ! D75 D(16,15,17,13) 148.2541 -DE/DX = 0.0 ! ! D76 D(18,15,17,11) -26.1473 -DE/DX = 0.0 ! ! D77 D(18,15,17,13) -89.6393 -DE/DX = 0.0 ! ! D78 D(19,15,17,11) 89.6396 -DE/DX = 0.0 ! ! D79 D(19,15,17,13) 26.1476 -DE/DX = 0.0 ! ! D80 D(16,15,18,20) -119.5019 -DE/DX = 0.0 ! ! D81 D(17,15,18,20) 113.8327 -DE/DX = 0.0 ! ! D82 D(19,15,18,20) -3.2811 -DE/DX = 0.0 ! ! D83 D(16,15,19,22) 119.5018 -DE/DX = 0.0 ! ! D84 D(17,15,19,22) -113.8328 -DE/DX = 0.0 ! ! D85 D(18,15,19,22) 3.2809 -DE/DX = 0.0 ! ! D86 D(15,18,20,4) -112.0817 -DE/DX = 0.0 ! ! D87 D(15,18,20,21) 155.3213 -DE/DX = 0.0 ! ! D88 D(15,18,20,22) 2.0741 -DE/DX = 0.0 ! ! D89 D(15,19,22,3) 112.0814 -DE/DX = 0.0 ! ! D90 D(15,19,22,20) -2.0737 -DE/DX = 0.0 ! ! D91 D(15,19,22,23) -155.3217 -DE/DX = 0.0 ! ! D92 D(4,20,22,3) 0.0002 -DE/DX = 0.0 ! ! D93 D(4,20,22,19) 110.7807 -DE/DX = 0.0 ! ! D94 D(4,20,22,23) -103.5058 -DE/DX = 0.0 ! ! D95 D(18,20,22,3) -110.7807 -DE/DX = 0.0 ! ! D96 D(18,20,22,19) -0.0002 -DE/DX = 0.0 ! ! D97 D(18,20,22,23) 145.7133 -DE/DX = 0.0 ! ! D98 D(21,20,22,3) 103.5071 -DE/DX = 0.0 ! ! D99 D(21,20,22,19) -145.7124 -DE/DX = 0.0 ! ! D100 D(21,20,22,23) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C9H12O2|LLT15|17-Oct-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-2.0296015905,-0.6833202393,-0.7034282025|C,-2 .0219376928,0.7228623695,-0.6846787282|C,-1.0853807193,1.3587128843,0. 1230963546|C,-1.100151315,-1.3506452285,0.0869789377|H,-2.6305984204,- 1.2154677471,-1.4339083946|H,-2.6170044889,1.280814935,-1.4006145426|H ,-0.9205935812,2.4328356987,0.0437994458|H,-0.947056555,-2.4240020434, -0.0209475849|C,-0.6997683974,-0.7862814909,1.4262103859|H,-1.41695311 93,-1.1642604844,2.1846064416|H,0.2908777993,-1.1855711365,1.723138107 9|C,-0.6913220121,0.7545233272,1.4467367694|H,0.3036236562,1.134879536 6,1.7539736056|H,-1.4043685286,1.1200073243,2.2150919148|C,2.363849254 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4,-0.00022768,0.00009743,-0.00010047,0.00010927,-0.00190868,-0.0015781 9,-0.00127690,-0.00015295,-0.00010594,0.00006027,-0.00018351,0.0005717 4,-0.00024416,-0.00016804,-0.00197720,0.00105738,-0.01784533,0.0110944 5,-0.01910009,-0.00488693,-0.00506924,0.00407004,0.00043105,0.00008900 ,0.00007502,-0.04712234,0.10682723,-0.11296133,0.04914669,-0.10914049, 0.14513258||0.00000027,-0.00000025,-0.00000024,0.00000026,-0.00000049, -0.00000170,0.00000094,0.00000029,0.00000058,-0.00000024,-0.00000047,0 .00000019,-0.00000025,-0.00000009,0.00000016,-0.00000045,0.00000015,0. 00000039,-0.00000027,0.00000014,0.00000010,0.00000006,0.00000017,-0.00 000024,-0.00000029,0.00000054,-0.00000021,0.,-0.00000014,-0.00000002,- 0.00000029,-0.00000006,0.00000024,-0.00000027,-0.00000023,0.00000009,0 .00000022,-0.00000020,-0.00000079,0.00000047,0.00000023,0.00000033,-0. 00000010,0.00000021,0.00000052,0.00000003,0.00000008,0.00000012,-0.000 00009,-0.00000006,-0.00000005,0.00000039,0.00000022,-0.00000102,0.0000 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 15:31:04 2017.