Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9196. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to b erry on pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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 2.07976 0.77252 -0.5722 C 1.01411 1.3654 0.31655 C 0.58882 0.7132 1.44274 C 0.59016 -0.71712 1.44118 C 1.01712 -1.36611 0.31386 C 2.08102 -0.76912 -0.5743 H 1.99943 1.15884 -1.60558 H 0.85653 2.43783 0.20231 H 0.0797 1.23874 2.24549 H 0.08185 -1.24529 2.24277 H 0.86133 -2.43847 0.19677 H 1.99966 -1.15265 -1.6085 C -2.41271 -0.00085 0.31844 C -0.63483 -0.68831 -0.9713 C -0.63505 0.69018 -0.96966 H -2.26615 -0.00185 1.40634 H -0.24739 -1.43263 -1.63745 H -0.24792 1.43565 -1.63476 H -3.4519 -0.00091 -0.03342 O -1.74459 -1.16496 -0.24112 O -1.74553 1.1647 -0.23912 H 3.06173 1.13802 -0.20022 H 3.06374 -1.13392 -0.20373 Add virtual bond connecting atoms C14 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.15D+00. Add virtual bond connecting atoms H17 and C5 Dist= 4.40D+00. Add virtual bond connecting atoms H17 and H12 Dist= 4.28D+00. Add virtual bond connecting atoms H18 and C2 Dist= 4.39D+00. The following ModRedundant input section has been read: B 5 14 F X 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X15 R(15,-1) -0.6351 frozen, calculate D2E/DX2 analyt! ! Y15 R(15,-2) 0.6902 frozen, calculate D2E/DX2 analyt! ! Z15 R(15,-3) -0.9697 frozen, calculate D2E/DX2 analyt! ! R1 R(1,2) 1.509 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5416 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1062 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1119 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3691 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1977 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.3249 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4303 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0862 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3691 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0862 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.509 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(5,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R16 R(5,17) 2.3262 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.106 calculate D2E/DX2 analytically ! ! R18 R(6,23) 1.1118 calculate D2E/DX2 analytically ! ! R19 R(12,17) 2.2646 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0977 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0971 calculate D2E/DX2 analytically ! ! R22 R(13,20) 1.4542 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.4541 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3785 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0714 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.4114 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0714 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.2212 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.206 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.3083 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.3669 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.1754 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.1815 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1092 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.2746 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 93.6999 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 84.3123 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 120.6641 calculate D2E/DX2 analytically ! ! A12 A(3,2,15) 95.8514 calculate D2E/DX2 analytically ! ! A13 A(3,2,18) 122.4217 calculate D2E/DX2 analytically ! ! A14 A(8,2,15) 97.6122 calculate D2E/DX2 analytically ! ! A15 A(8,2,18) 78.6865 calculate D2E/DX2 analytically ! ! A16 A(2,3,4) 118.3703 calculate D2E/DX2 analytically ! ! A17 A(2,3,9) 121.5354 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 119.018 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.3743 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 119.0127 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 121.5398 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.1301 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.6826 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 95.7847 calculate D2E/DX2 analytically ! ! A25 A(4,5,17) 122.3274 calculate D2E/DX2 analytically ! ! A26 A(6,5,11) 115.2638 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 93.652 calculate D2E/DX2 analytically ! ! A28 A(6,5,17) 84.3096 calculate D2E/DX2 analytically ! ! A29 A(11,5,14) 97.645 calculate D2E/DX2 analytically ! ! A30 A(11,5,17) 78.6994 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.2183 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 110.3637 calculate D2E/DX2 analytically ! ! A33 A(1,6,23) 109.1704 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 111.1797 calculate D2E/DX2 analytically ! ! A35 A(5,6,23) 107.2895 calculate D2E/DX2 analytically ! ! A36 A(12,6,23) 105.2424 calculate D2E/DX2 analytically ! ! A37 A(6,12,17) 97.3438 calculate D2E/DX2 analytically ! ! A38 A(16,13,19) 116.3778 calculate D2E/DX2 analytically ! ! A39 A(16,13,20) 108.6194 calculate D2E/DX2 analytically ! ! A40 A(16,13,21) 108.6306 calculate D2E/DX2 analytically ! ! A41 A(19,13,20) 108.1636 calculate D2E/DX2 analytically ! ! A42 A(19,13,21) 108.1594 calculate D2E/DX2 analytically ! ! A43 A(20,13,21) 106.458 calculate D2E/DX2 analytically ! ! A44 A(5,14,15) 107.9093 calculate D2E/DX2 analytically ! ! A45 A(5,14,20) 100.612 calculate D2E/DX2 analytically ! ! A46 A(15,14,17) 134.0686 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 109.6931 calculate D2E/DX2 analytically ! ! A48 A(17,14,20) 111.8022 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 107.9275 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 100.6142 calculate D2E/DX2 analytically ! ! A51 A(14,15,18) 134.0249 calculate D2E/DX2 analytically ! ! A52 A(14,15,21) 109.6908 calculate D2E/DX2 analytically ! ! A53 A(18,15,21) 111.8193 calculate D2E/DX2 analytically ! ! A54 A(5,17,12) 56.3825 calculate D2E/DX2 analytically ! ! A55 A(12,17,14) 105.3663 calculate D2E/DX2 analytically ! ! A56 A(13,20,14) 106.8573 calculate D2E/DX2 analytically ! ! A57 A(13,21,15) 106.8567 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.3928 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.9322 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -68.718 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,18) -94.3017 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 155.3303 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -43.9947 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,15) 56.2195 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,18) 30.6358 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,3) -90.1422 calculate D2E/DX2 analytically ! ! D10 D(22,1,2,8) 70.5328 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,15) 170.7469 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,18) 145.1632 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) -0.0532 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 125.2968 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,23) -119.4933 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,5) -125.4428 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,12) -0.0928 calculate D2E/DX2 analytically ! ! D18 D(7,1,6,23) 115.1171 calculate D2E/DX2 analytically ! ! D19 D(22,1,6,5) 119.416 calculate D2E/DX2 analytically ! ! D20 D(22,1,6,12) -115.234 calculate D2E/DX2 analytically ! ! D21 D(22,1,6,23) -0.0241 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -31.8805 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 160.1013 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 168.478 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) 0.4597 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,4) 66.029 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,9) -101.9893 calculate D2E/DX2 analytically ! ! D28 D(18,2,3,4) 72.3698 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,9) -95.6484 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,14) 64.177 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,21) 179.0705 calculate D2E/DX2 analytically ! ! D32 D(3,2,15,14) -57.632 calculate D2E/DX2 analytically ! ! D33 D(3,2,15,21) 57.2615 calculate D2E/DX2 analytically ! ! D34 D(8,2,15,14) -179.7003 calculate D2E/DX2 analytically ! ! D35 D(8,2,15,21) -64.8068 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,5) 0.0254 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,10) -168.3175 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,5) 168.3515 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,10) 0.0086 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 31.8152 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) -168.4502 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,14) -66.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -72.3743 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -160.1505 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) -0.4159 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,14) 102.0344 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,17) 95.6601 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -30.2968 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -155.2068 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,23) 90.2175 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,1) 168.9347 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,12) 44.0246 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,23) -70.5511 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,1) 68.709 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,12) -56.201 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,23) -170.7768 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 94.2885 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -30.6216 calculate D2E/DX2 analytically ! ! D59 D(17,5,6,23) -145.1973 calculate D2E/DX2 analytically ! ! D60 D(4,5,14,15) 57.686 calculate D2E/DX2 analytically ! ! D61 D(4,5,14,20) -57.2024 calculate D2E/DX2 analytically ! ! D62 D(6,5,14,15) -64.1272 calculate D2E/DX2 analytically ! ! D63 D(6,5,14,20) -179.0157 calculate D2E/DX2 analytically ! ! D64 D(11,5,14,15) 179.7652 calculate D2E/DX2 analytically ! ! D65 D(11,5,14,20) 64.8768 calculate D2E/DX2 analytically ! ! D66 D(4,5,17,12) 139.6634 calculate D2E/DX2 analytically ! ! D67 D(6,5,17,12) 16.1741 calculate D2E/DX2 analytically ! ! D68 D(11,5,17,12) -101.0384 calculate D2E/DX2 analytically ! ! D69 D(1,6,12,17) -94.8341 calculate D2E/DX2 analytically ! ! D70 D(5,6,12,17) 31.6641 calculate D2E/DX2 analytically ! ! D71 D(23,6,12,17) 147.5086 calculate D2E/DX2 analytically ! ! D72 D(6,12,17,5) -22.4145 calculate D2E/DX2 analytically ! ! D73 D(6,12,17,14) 29.8389 calculate D2E/DX2 analytically ! ! D74 D(16,13,20,14) -110.355 calculate D2E/DX2 analytically ! ! D75 D(19,13,20,14) 122.4918 calculate D2E/DX2 analytically ! ! D76 D(21,13,20,14) 6.4555 calculate D2E/DX2 analytically ! ! D77 D(16,13,21,15) 110.3234 calculate D2E/DX2 analytically ! ! D78 D(19,13,21,15) -122.5188 calculate D2E/DX2 analytically ! ! D79 D(20,13,21,15) -6.4797 calculate D2E/DX2 analytically ! ! D80 D(5,14,15,2) -0.031 calculate D2E/DX2 analytically ! ! D81 D(5,14,15,18) 97.7247 calculate D2E/DX2 analytically ! ! D82 D(5,14,15,21) -108.7785 calculate D2E/DX2 analytically ! ! D83 D(17,14,15,2) -97.7232 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,18) 0.0326 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,21) 153.5294 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,2) 108.706 calculate D2E/DX2 analytically ! ! D87 D(20,14,15,18) -153.5383 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,21) -0.0415 calculate D2E/DX2 analytically ! ! D89 D(15,14,17,12) 63.624 calculate D2E/DX2 analytically ! ! D90 D(20,14,17,12) -143.2058 calculate D2E/DX2 analytically ! ! D91 D(5,14,20,13) 109.4639 calculate D2E/DX2 analytically ! ! D92 D(15,14,20,13) -4.074 calculate D2E/DX2 analytically ! ! D93 D(17,14,20,13) -163.9266 calculate D2E/DX2 analytically ! ! D94 D(2,15,21,13) -109.4189 calculate D2E/DX2 analytically ! ! D95 D(14,15,21,13) 4.1398 calculate D2E/DX2 analytically ! ! D96 D(18,15,21,13) 163.9195 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 2.079764 0.772519 -0.572195 2 6 0 1.014112 1.365397 0.316552 3 6 0 0.588821 0.713198 1.442740 4 6 0 0.590155 -0.717117 1.441177 5 6 0 1.017120 -1.366106 0.313862 6 6 0 2.081025 -0.769121 -0.574295 7 1 0 1.999431 1.158837 -1.605577 8 1 0 0.856532 2.437829 0.202314 9 1 0 0.079697 1.238742 2.245491 10 1 0 0.081852 -1.245291 2.242766 11 1 0 0.861325 -2.438466 0.196772 12 1 0 1.999655 -1.152654 -1.608502 13 6 0 -2.412712 -0.000852 0.318435 14 6 0 -0.634833 -0.688309 -0.971301 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.266153 -0.001848 1.406336 17 1 0 -0.247387 -1.432626 -1.637450 18 1 0 -0.247920 1.435647 -1.634762 19 1 0 -3.451902 -0.000913 -0.033419 20 8 0 -1.744594 -1.164957 -0.241122 21 8 0 -1.745533 1.164695 -0.239119 22 1 0 3.061732 1.138015 -0.200222 23 1 0 3.063741 -1.133917 -0.203732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508970 0.000000 3 C 2.507268 1.369137 0.000000 4 C 2.914038 2.404451 1.430316 0.000000 5 C 2.547160 2.731506 2.404436 1.369060 0.000000 6 C 1.541642 2.547171 2.914168 2.507494 1.509009 7 H 1.106152 2.169816 3.388311 3.845513 3.320319 8 H 2.206676 1.089951 2.141186 3.399915 3.808957 9 H 3.486687 2.147086 1.086192 2.175517 3.375676 10 H 3.998402 3.375663 2.175486 1.086225 2.147089 11 H 3.519422 3.808814 3.399953 2.141289 1.089926 12 H 2.187839 3.319293 3.844728 3.387761 2.169429 13 C 4.644746 3.689141 3.283768 3.284935 3.691570 14 C 3.108431 2.931773 3.047810 2.705823 2.200000 15 C 2.744991 2.197723 2.705189 3.048563 2.933498 16 H 4.837481 3.717140 2.943381 2.944710 3.719487 17 H 3.378323 3.638466 3.845956 3.269767 2.326160 18 H 2.643275 2.324927 3.270029 3.846838 3.639682 19 H 5.611400 4.683435 4.360785 4.361835 4.685778 20 O 4.299900 3.784726 3.436231 2.912343 2.824099 21 O 3.859746 2.822179 2.912337 3.438030 3.787214 22 H 1.111851 2.124031 2.999180 3.499200 3.273430 23 H 2.176804 3.273873 3.499705 2.999679 2.123787 6 7 8 9 10 6 C 0.000000 7 H 2.187972 0.000000 8 H 3.519522 2.492089 0.000000 9 H 3.998502 4.303776 2.493162 0.000000 10 H 3.487014 4.926123 4.281232 2.484035 0.000000 11 H 2.206564 4.181428 4.876301 4.281361 2.493459 12 H 1.106030 2.311493 4.180592 4.925269 4.303349 13 C 4.645522 4.951132 4.080270 3.385593 3.387407 14 C 2.745911 3.279268 3.657086 3.817307 3.339774 15 C 3.108528 2.750369 2.579264 3.339005 3.818332 16 H 4.838343 5.349207 4.141600 2.783210 2.785479 17 H 2.644247 3.429998 4.425358 4.724449 3.898662 18 H 3.377807 2.264522 2.366227 3.899034 4.725611 19 H 5.612127 5.790832 4.956373 4.382051 4.383710 20 O 3.860447 4.612969 4.465709 3.910122 3.084162 21 O 4.300527 3.986477 2.930269 3.083867 3.912432 22 H 2.176898 1.761800 2.591227 3.858003 4.530786 23 H 1.111811 2.890440 4.218295 4.531305 3.858681 11 12 13 14 15 11 H 0.000000 12 H 2.491610 0.000000 13 C 4.083636 4.950628 0.000000 14 C 2.581847 2.749940 2.301493 0.000000 15 C 3.658980 3.278085 2.301475 1.378492 0.000000 16 H 4.145030 5.348899 1.097729 2.964050 2.963906 17 H 2.367557 2.264602 3.250245 1.071390 2.258882 18 H 4.426476 3.428058 3.250359 2.258555 1.071426 19 H 4.959696 5.790239 1.097140 3.047624 3.047754 20 O 2.933324 3.986136 1.454175 1.411355 2.281094 21 O 4.468610 4.612131 1.454130 2.281089 1.411388 22 H 4.217892 2.891094 5.615653 4.194594 3.802471 23 H 2.590924 1.762387 5.616763 3.803574 4.194644 16 17 18 19 20 16 H 0.000000 17 H 3.922649 0.000000 18 H 3.922746 2.868274 0.000000 19 H 1.865180 3.858968 3.859210 0.000000 20 O 2.083018 2.064705 3.308384 2.076786 0.000000 21 O 2.083120 3.308451 2.064965 2.076692 2.329653 22 H 5.680376 4.429908 3.619432 6.614560 5.329739 23 H 5.681696 3.620545 4.429177 6.615611 4.808581 21 22 23 21 O 0.000000 22 H 4.807496 0.000000 23 H 5.330477 2.271936 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 2.079764 0.772519 -0.572195 2 6 0 1.014112 1.365397 0.316552 3 6 0 0.588821 0.713198 1.442740 4 6 0 0.590155 -0.717117 1.441177 5 6 0 1.017120 -1.366106 0.313862 6 6 0 2.081025 -0.769121 -0.574295 7 1 0 1.999431 1.158837 -1.605577 8 1 0 0.856532 2.437829 0.202314 9 1 0 0.079697 1.238742 2.245491 10 1 0 0.081852 -1.245291 2.242766 11 1 0 0.861325 -2.438466 0.196772 12 1 0 1.999655 -1.152654 -1.608502 13 6 0 -2.412712 -0.000852 0.318435 14 6 0 -0.634833 -0.688309 -0.971301 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.266153 -0.001848 1.406336 17 1 0 -0.247387 -1.432626 -1.637450 18 1 0 -0.247920 1.435647 -1.634762 19 1 0 -3.451902 -0.000913 -0.033419 20 8 0 -1.744594 -1.164957 -0.241122 21 8 0 -1.745533 1.164695 -0.239119 22 1 0 3.061732 1.138015 -0.200222 23 1 0 3.063741 -1.133917 -0.203732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509071 1.0793646 0.9900714 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 382.0498616372 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=911121. 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) = -0.848461213081E-02 A.U. after 17 cycles NFock= 16 Conv=0.87D-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=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.53D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.22D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.88D-06 Max=2.26D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.46D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=9.76D-08 Max=7.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.28D-08 Max=9.63D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=9.83D-09 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 -- -1.16758 -1.08728 -1.05796 -0.96538 -0.95409 Alpha occ. eigenvalues -- -0.94905 -0.87038 -0.80276 -0.79105 -0.76397 Alpha occ. eigenvalues -- -0.65924 -0.63373 -0.62283 -0.60046 -0.58295 Alpha occ. eigenvalues -- -0.56826 -0.55513 -0.53054 -0.50631 -0.49872 Alpha occ. eigenvalues -- -0.49250 -0.48474 -0.46343 -0.46265 -0.44424 Alpha occ. eigenvalues -- -0.43077 -0.42325 -0.39010 -0.31160 -0.30035 Alpha virt. eigenvalues -- 0.01773 0.02404 0.06103 0.08301 0.08729 Alpha virt. eigenvalues -- 0.11205 0.14368 0.14853 0.16305 0.17146 Alpha virt. eigenvalues -- 0.17252 0.18323 0.18441 0.18880 0.19176 Alpha virt. eigenvalues -- 0.20436 0.20843 0.20892 0.21231 0.21755 Alpha virt. eigenvalues -- 0.22039 0.22664 0.23048 0.23509 0.24074 Alpha virt. eigenvalues -- 0.24166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16758 -1.08728 -1.05796 -0.96538 -0.95409 1 1 C 1S 0.05222 0.35895 0.01742 0.12402 0.37618 2 1PX -0.01947 -0.06090 -0.00836 0.00735 0.05534 3 1PY -0.00800 -0.05532 0.01099 -0.02052 -0.07250 4 1PZ 0.00937 0.05363 0.00332 -0.05388 -0.03747 5 2 C 1S 0.07718 0.34551 0.04827 -0.08091 -0.03609 6 1PX -0.01878 0.02938 -0.01481 0.03167 0.13191 7 1PY -0.02741 -0.10717 0.00193 0.03846 0.01675 8 1PZ -0.00082 0.01329 -0.00365 -0.13576 -0.13159 9 3 C 1S 0.07720 0.31560 0.02395 -0.31547 -0.29374 10 1PX -0.00638 0.04531 -0.00252 0.00070 0.03204 11 1PY -0.01391 -0.05002 0.01710 0.06822 0.06085 12 1PZ -0.03265 -0.10787 -0.01341 -0.00180 0.00163 13 4 C 1S 0.07711 0.31555 -0.02420 -0.31639 -0.29152 14 1PX -0.00638 0.04523 0.00245 0.00067 0.03248 15 1PY 0.01403 0.05039 0.01700 -0.06758 -0.06234 16 1PZ -0.03257 -0.10771 0.01351 -0.00154 0.00052 17 5 C 1S 0.07699 0.34532 -0.04844 -0.08281 -0.03161 18 1PX -0.01875 0.02913 0.01472 0.03181 0.13205 19 1PY 0.02737 0.10722 0.00182 -0.03806 -0.01635 20 1PZ -0.00073 0.01351 0.00361 -0.13583 -0.13155 21 6 C 1S 0.05219 0.35887 -0.01771 0.12310 0.37860 22 1PX -0.01945 -0.06094 0.00836 0.00757 0.05454 23 1PY 0.00797 0.05513 0.01095 0.02123 0.07126 24 1PZ 0.00938 0.05378 -0.00334 -0.05402 -0.03674 25 7 H 1S 0.02157 0.13687 0.00989 0.08369 0.17149 26 8 H 1S 0.02728 0.11107 0.02670 -0.01187 -0.01226 27 9 H 1S 0.02563 0.09003 0.01161 -0.13191 -0.12620 28 10 H 1S 0.02558 0.09000 -0.01168 -0.13229 -0.12525 29 11 H 1S 0.02719 0.11098 -0.02670 -0.01276 -0.01011 30 12 H 1S 0.02156 0.13688 -0.01000 0.08326 0.17260 31 13 C 1S 0.32508 -0.12348 0.00005 -0.34914 0.26434 32 1PX 0.15294 -0.02535 -0.00008 0.02607 -0.02739 33 1PY 0.00017 0.00002 0.24755 -0.00010 0.00032 34 1PZ -0.11645 0.03711 0.00021 -0.03151 -0.00298 35 14 C 1S 0.30239 0.08114 -0.15914 0.37063 -0.22699 36 1PX -0.13573 0.09668 0.11869 0.00948 -0.00340 37 1PY 0.07400 0.01708 0.11599 0.08523 -0.05612 38 1PZ 0.09875 -0.00610 -0.07814 -0.05736 0.00135 39 15 C 1S 0.30244 0.08140 0.15909 0.37096 -0.22773 40 1PX -0.13572 0.09670 -0.11881 0.00971 -0.00388 41 1PY -0.07425 -0.01686 0.11575 -0.08487 0.05558 42 1PZ 0.09853 -0.00604 0.07830 -0.05764 0.00148 43 16 H 1S 0.10491 -0.03396 0.00001 -0.17258 0.10609 44 17 H 1S 0.07460 0.05964 -0.06799 0.16514 -0.07975 45 18 H 1S 0.07463 0.05979 0.06794 0.16551 -0.08046 46 19 H 1S 0.09805 -0.04799 0.00002 -0.16052 0.12924 47 20 O 1S 0.46750 -0.14635 -0.62315 -0.06527 0.07338 48 1PX 0.06427 0.03372 -0.06030 0.17228 -0.13777 49 1PY 0.21102 -0.05268 -0.08840 -0.04832 0.04345 50 1PZ -0.02796 -0.00908 0.02967 -0.14556 0.08801 51 21 O 1S 0.46753 -0.14600 0.62315 -0.06567 0.07433 52 1PX 0.06447 0.03377 0.06038 0.17248 -0.13825 53 1PY -0.21093 0.05268 -0.08832 0.04881 -0.04393 54 1PZ -0.02827 -0.00903 -0.02973 -0.14555 0.08813 55 22 H 1S 0.01689 0.13854 0.00668 0.04669 0.17591 56 23 H 1S 0.01687 0.13850 -0.00680 0.04628 0.17704 6 7 8 9 10 O O O O O Eigenvalues -- -0.94905 -0.87038 -0.80276 -0.79105 -0.76397 1 1 C 1S -0.24551 -0.05217 -0.05309 0.35198 -0.14265 2 1PX 0.06265 -0.02789 0.00265 0.02833 -0.16303 3 1PY -0.14418 0.00733 -0.02815 0.19076 0.15441 4 1PZ -0.05366 -0.01817 0.03801 -0.02739 0.11460 5 2 C 1S -0.45222 -0.02354 0.09364 -0.03379 0.36108 6 1PX -0.01674 -0.02617 -0.00823 0.18784 -0.01382 7 1PY -0.01393 -0.00341 -0.00984 0.00487 0.14011 8 1PZ -0.02213 -0.02549 0.13829 -0.21531 -0.03378 9 3 C 1S -0.23389 -0.03388 0.17107 -0.24757 -0.20691 10 1PX -0.03538 -0.01983 0.01349 0.02615 0.08240 11 1PY -0.16369 -0.00038 0.11204 -0.16124 0.22543 12 1PZ 0.09742 -0.00174 -0.01253 0.01346 -0.21233 13 4 C 1S 0.23571 -0.03372 -0.17060 0.24793 -0.20671 14 1PX 0.03544 -0.01977 -0.01383 -0.02586 0.08279 15 1PY -0.16302 0.00023 0.11247 -0.16089 -0.22495 16 1PZ -0.09781 -0.00179 0.01311 -0.01348 -0.21283 17 5 C 1S 0.45231 -0.02326 -0.09442 0.03313 0.36103 18 1PX 0.01556 -0.02607 0.00844 -0.18772 -0.01393 19 1PY -0.01383 0.00334 -0.00909 0.00434 -0.14007 20 1PZ 0.02283 -0.02538 -0.13810 0.21552 -0.03397 21 6 C 1S 0.24251 -0.05194 0.05345 -0.35167 -0.14311 22 1PX -0.06286 -0.02788 -0.00233 -0.02825 -0.16272 23 1PY -0.14497 -0.00746 -0.02772 0.19092 -0.15473 24 1PZ 0.05351 -0.01814 -0.03822 0.02769 0.11423 25 7 H 1S -0.11574 -0.00772 -0.05630 0.20837 -0.08904 26 8 H 1S -0.21413 -0.01016 0.02446 -0.01628 0.25147 27 9 H 1S -0.10255 -0.00982 0.10049 -0.15778 -0.14585 28 10 H 1S 0.10331 -0.00976 -0.10022 0.15797 -0.14572 29 11 H 1S 0.21419 -0.00999 -0.02508 0.01575 0.25150 30 12 H 1S 0.11448 -0.00758 0.05647 -0.20817 -0.08917 31 13 C 1S -0.00213 0.45520 -0.00002 0.00003 0.04481 32 1PX 0.00020 -0.09979 -0.00011 -0.00010 -0.02776 33 1PY 0.06617 -0.00015 0.26696 0.11408 0.00042 34 1PZ -0.00007 0.08108 0.00022 0.00001 0.01494 35 14 C 1S 0.07863 0.23737 0.32909 0.11650 -0.03473 36 1PX 0.04878 0.12808 -0.01421 -0.01638 0.05712 37 1PY -0.05624 0.21604 -0.23094 -0.08109 -0.07740 38 1PZ 0.00094 -0.09877 -0.03847 0.01015 0.02373 39 15 C 1S -0.07497 0.23741 -0.32886 -0.11633 -0.03560 40 1PX -0.04895 0.12820 0.01429 0.01638 0.05733 41 1PY -0.05715 -0.21575 -0.23119 -0.08118 0.07677 42 1PZ -0.00140 -0.09923 0.03801 -0.01053 0.02405 43 16 H 1S -0.00098 0.23964 -0.00001 -0.00005 0.01969 44 17 H 1S 0.07647 0.09174 0.25466 0.06817 0.02617 45 18 H 1S -0.07506 0.09182 -0.25461 -0.06805 0.02551 46 19 H 1S -0.00102 0.24176 0.00000 0.00006 0.03412 47 20 O 1S -0.09425 -0.36940 -0.11281 -0.05247 0.03245 48 1PX 0.05249 -0.10669 0.28504 0.13010 -0.01618 49 1PY -0.02202 0.16935 -0.05994 -0.02478 -0.03389 50 1PZ -0.02308 0.08373 -0.22172 -0.08077 0.03106 51 21 O 1S 0.09359 -0.36946 0.11257 0.05243 0.03267 52 1PX -0.05038 -0.10656 -0.28498 -0.13021 -0.01711 53 1PY -0.02147 -0.16957 -0.06064 -0.02510 0.03364 54 1PZ 0.02142 0.08337 0.22144 0.08056 0.03194 55 22 H 1S -0.11499 -0.03863 -0.02011 0.20067 -0.09673 56 23 H 1S 0.11355 -0.03850 0.02033 -0.20043 -0.09699 11 12 13 14 15 O O O O O Eigenvalues -- -0.65924 -0.63373 -0.62283 -0.60046 -0.58295 1 1 C 1S 0.00622 0.01662 -0.00653 -0.17483 0.00344 2 1PX 0.00216 0.06778 -0.17471 -0.17827 0.25238 3 1PY -0.06084 0.07508 -0.13698 -0.06665 -0.01727 4 1PZ 0.16255 -0.14008 0.01334 0.07513 0.25002 5 2 C 1S 0.02965 0.00962 -0.05265 0.21670 -0.01591 6 1PX 0.06078 -0.08104 -0.03316 -0.04085 0.05460 7 1PY -0.13853 0.18905 -0.25007 0.17442 -0.00339 8 1PZ 0.05693 -0.03741 -0.06793 -0.13932 0.11550 9 3 C 1S -0.05386 -0.00806 -0.04335 -0.21903 -0.01621 10 1PX 0.10845 -0.15359 0.03059 0.05130 0.07461 11 1PY -0.02632 0.12051 -0.16722 -0.11672 0.05036 12 1PZ -0.16183 0.12394 -0.17853 -0.14161 -0.02844 13 4 C 1S -0.05402 -0.00791 -0.04249 0.21916 -0.01536 14 1PX 0.10844 -0.15331 0.03019 -0.05146 0.07461 15 1PY 0.02695 -0.12116 0.16718 -0.11739 -0.05057 16 1PZ -0.16176 0.12366 -0.17775 0.14199 -0.02808 17 5 C 1S 0.02982 0.00970 -0.05337 -0.21656 -0.01660 18 1PX 0.06047 -0.08059 -0.03348 0.04044 0.05497 19 1PY 0.13826 -0.18914 0.25070 0.17356 0.00429 20 1PZ 0.05707 -0.03771 -0.06670 0.13950 0.11595 21 6 C 1S 0.00595 0.01655 -0.00598 0.17494 0.00406 22 1PX 0.00202 0.06777 -0.17437 0.17804 0.25307 23 1PY 0.06052 -0.07456 0.13644 -0.06637 0.01681 24 1PZ 0.16275 -0.14018 0.01343 -0.07617 0.24997 25 7 H 1S -0.12045 0.10592 -0.03383 -0.13534 -0.17847 26 8 H 1S -0.08895 0.13510 -0.17629 0.24165 -0.02229 27 9 H 1S -0.14279 0.14298 -0.16491 -0.23288 -0.02688 28 10 H 1S -0.14289 0.14306 -0.16412 0.23343 -0.02606 29 11 H 1S -0.08868 0.13514 -0.17704 -0.24122 -0.02348 30 12 H 1S -0.12064 0.10576 -0.03321 0.13581 -0.17832 31 13 C 1S -0.09751 -0.00417 0.02960 -0.00020 0.12703 32 1PX 0.24012 0.31327 0.09357 0.00001 -0.20143 33 1PY 0.00014 -0.00003 -0.00007 0.16222 -0.00040 34 1PZ -0.12788 0.32152 0.34950 -0.00107 0.28701 35 14 C 1S -0.06477 -0.02153 0.02553 -0.04075 0.04665 36 1PX -0.12093 0.00782 0.16623 -0.11787 -0.17542 37 1PY 0.26217 0.02116 -0.08774 0.03118 -0.15616 38 1PZ 0.19253 0.19687 0.06440 0.06232 0.04393 39 15 C 1S -0.06472 -0.02158 0.02566 0.04031 0.04648 40 1PX -0.12091 0.00787 0.16639 0.11785 -0.17557 41 1PY -0.26261 -0.02163 0.08770 0.03073 0.15590 42 1PZ 0.19201 0.19690 0.06451 -0.06191 0.04439 43 16 H 1S -0.12382 0.23487 0.24691 -0.00095 0.24676 44 17 H 1S -0.26060 -0.08397 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0.01937 0.00074 -0.00123 0.02712 -0.02395 52 1PX 0.32540 -0.01292 0.00338 0.32332 -0.11325 53 1PY 0.16081 -0.00413 0.00428 0.00037 -0.08619 54 1PZ -0.21958 0.01145 0.00441 -0.23865 0.07009 55 22 H 1S 0.01605 -0.04060 -0.12488 0.00957 0.00774 56 23 H 1S 0.01602 0.04052 -0.12519 -0.00939 -0.00772 41 42 43 44 45 V V V V V Eigenvalues -- 0.17252 0.18323 0.18441 0.18880 0.19176 1 1 C 1S -0.26974 0.00717 -0.00435 -0.05041 -0.00051 2 1PX 0.34648 0.07830 0.01483 0.25135 -0.00451 3 1PY 0.14173 -0.11926 -0.00204 -0.02690 0.00078 4 1PZ -0.22492 -0.11840 0.03737 0.33785 0.00399 5 2 C 1S 0.18591 0.04386 -0.00393 0.06407 -0.00895 6 1PX 0.24650 0.11163 -0.01212 -0.05761 -0.00461 7 1PY -0.14763 0.14059 -0.00835 -0.10006 -0.00182 8 1PZ -0.21038 -0.22672 0.00516 0.03193 0.00002 9 3 C 1S 0.08571 -0.15479 -0.01885 -0.07072 -0.01116 10 1PX -0.00402 0.01709 0.01629 -0.02541 0.01336 11 1PY -0.17482 0.53476 -0.00783 -0.03821 -0.00728 12 1PZ -0.07904 -0.13046 -0.00017 0.09394 -0.01456 13 4 C 1S -0.08575 0.15518 -0.01830 -0.06979 -0.01107 14 1PX 0.00431 -0.01807 0.01611 -0.02557 0.01331 15 1PY -0.17496 0.53424 0.00946 0.03976 0.00737 16 1PZ 0.07867 0.13117 0.00019 0.09388 -0.01450 17 5 C 1S -0.18568 -0.04422 -0.00402 0.06394 -0.00897 18 1PX -0.24596 -0.11174 -0.01232 -0.05744 -0.00459 19 1PY -0.14848 0.13932 0.00875 0.10037 0.00181 20 1PZ 0.20990 0.22690 0.00579 0.03236 0.00002 21 6 C 1S 0.26942 -0.00701 -0.00443 -0.05060 -0.00051 22 1PX -0.34596 -0.07875 0.01470 0.25131 -0.00451 23 1PY 0.14078 -0.11979 0.00160 0.02597 -0.00078 24 1PZ 0.22605 0.11747 0.03752 0.33638 0.00401 25 7 H 1S -0.02349 -0.07387 0.04203 0.40846 0.00349 26 8 H 1S 0.00354 -0.21136 0.00816 0.04300 0.00797 27 9 H 1S 0.10502 -0.03208 0.01331 -0.00719 0.02005 28 10 H 1S -0.10497 0.03203 0.01339 -0.00698 0.01998 29 11 H 1S -0.00360 0.21114 0.00879 0.04373 0.00798 30 12 H 1S 0.02422 0.07294 0.04212 0.40730 0.00350 31 13 C 1S -0.00003 0.00066 -0.50358 0.05662 -0.03259 32 1PX 0.00002 -0.00042 0.32715 -0.02370 -0.40497 33 1PY -0.01397 -0.01090 0.00032 0.00002 0.00046 34 1PZ -0.00006 0.00029 -0.20971 0.01339 -0.53531 35 14 C 1S 0.06936 0.00124 -0.00532 -0.03739 -0.00040 36 1PX 0.03255 0.00372 -0.05037 -0.00167 -0.00089 37 1PY 0.07230 0.03389 -0.00005 0.03651 0.00022 38 1PZ -0.00937 0.00762 0.04449 0.00165 -0.01233 39 15 C 1S -0.06936 -0.00109 -0.00544 -0.03748 -0.00029 40 1PX -0.03266 -0.00361 -0.05046 -0.00167 -0.00068 41 1PY 0.07228 0.03402 0.00008 -0.03663 -0.00037 42 1PZ 0.00956 -0.00768 0.04446 0.00154 -0.01252 43 16 H 1S 0.00005 -0.00067 0.49350 -0.04676 0.55222 44 17 H 1S -0.03100 0.02203 0.05172 0.03901 -0.00655 45 18 H 1S 0.03101 -0.02235 0.05176 0.03911 -0.00672 46 19 H 1S 0.00002 -0.00073 0.56056 -0.05229 -0.47742 47 20 O 1S 0.00378 0.00044 -0.03158 0.00432 -0.00071 48 1PX 0.00441 0.00669 -0.06111 0.02023 0.05136 49 1PY -0.01049 -0.00404 -0.00978 -0.00480 -0.00030 50 1PZ -0.00981 -0.00628 0.03855 -0.01277 0.06095 51 21 O 1S -0.00380 -0.00037 -0.03160 0.00433 -0.00070 52 1PX -0.00442 -0.00658 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-0.00064 -0.02650 0.00002 0.03063 35 14 C 1S 0.11379 0.06297 -0.26864 0.03675 0.09693 36 1PX 0.01676 0.13912 -0.07825 0.05157 0.02072 37 1PY -0.10848 -0.34922 0.25907 -0.13890 -0.09860 38 1PZ -0.06804 -0.24233 0.14598 -0.12252 -0.05101 39 15 C 1S 0.11406 -0.07543 -0.26576 -0.03531 0.09699 40 1PX 0.01712 -0.14254 -0.07177 -0.05112 0.02072 41 1PY 0.10958 -0.36145 -0.24274 -0.13783 0.09838 42 1PZ -0.06885 0.24819 0.13478 0.12155 -0.05058 43 16 H 1S 0.03181 -0.00043 -0.02064 0.00013 -0.02454 44 17 H 1S -0.18707 -0.42266 0.45241 -0.19805 -0.17269 45 18 H 1S -0.18846 0.44334 0.43291 0.19570 -0.17239 46 19 H 1S 0.01316 -0.00081 -0.03181 0.00005 0.01142 47 20 O 1S -0.00024 0.02427 -0.00356 0.01086 -0.00038 48 1PX -0.02368 0.00748 0.05747 0.00683 -0.02615 49 1PY 0.01745 0.05812 -0.04726 0.02310 0.01727 50 1PZ 0.02809 0.01683 -0.04780 0.00861 0.01577 51 21 O 1S -0.00015 -0.02442 -0.00250 -0.01085 -0.00039 52 1PX -0.02357 -0.00483 0.05759 -0.00714 -0.02617 53 1PY -0.01769 0.06033 0.04467 0.02288 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-0.12050 0.07953 0.07353 -0.13883 -0.08119 17 5 C 1S -0.29074 -0.16375 0.08444 -0.21124 0.12895 18 1PX 0.04329 -0.03246 -0.09017 0.04332 -0.12760 19 1PY 0.00645 0.24035 0.10649 0.30363 -0.06221 20 1PZ -0.16762 0.08036 0.17032 0.01410 0.19332 21 6 C 1S 0.20010 0.28145 0.32235 -0.14210 0.16198 22 1PX 0.17246 0.10743 0.15008 -0.07747 0.01673 23 1PY -0.02377 -0.18204 -0.08315 -0.07688 -0.09391 24 1PZ 0.13476 -0.08080 -0.13500 0.01934 -0.03413 25 7 H 1S 0.01373 -0.26830 0.30823 -0.07060 -0.13082 26 8 H 1S -0.21369 0.32779 -0.03647 -0.38542 -0.12972 27 9 H 1S 0.18258 -0.11422 -0.15197 -0.20446 0.39756 28 10 H 1S -0.18195 -0.11477 0.15145 0.20496 0.40221 29 11 H 1S 0.21540 0.32714 0.03753 0.38574 -0.13177 30 12 H 1S -0.01339 -0.26770 -0.30908 0.07017 -0.13088 31 13 C 1S 0.00000 0.00011 -0.00001 0.00001 0.01498 32 1PX 0.00000 -0.00010 0.00000 -0.00001 0.00234 33 1PY 0.00552 -0.00001 -0.00800 0.00787 -0.00001 34 1PZ 0.00007 -0.00412 -0.00004 -0.00001 0.01478 35 14 C 1S 0.01335 -0.02563 -0.02351 0.00509 -0.02410 36 1PX 0.02780 0.00269 -0.01522 0.01429 -0.00285 37 1PY -0.03078 0.02424 0.04743 -0.02957 0.02292 38 1PZ -0.01582 0.01185 0.03203 -0.00711 0.00616 39 15 C 1S -0.01306 -0.02569 0.02339 -0.00514 -0.02414 40 1PX -0.02773 0.00274 0.01522 -0.01429 -0.00289 41 1PY -0.03052 -0.02420 0.04738 -0.02964 -0.02284 42 1PZ 0.01559 0.01185 -0.03187 0.00705 0.00602 43 16 H 1S -0.00007 0.00635 0.00004 0.00002 -0.03001 44 17 H 1S -0.04648 0.04788 0.08040 -0.03746 0.04394 45 18 H 1S 0.04596 0.04793 -0.08019 0.03754 0.04389 46 19 H 1S 0.00002 -0.00047 -0.00001 -0.00001 -0.00205 47 20 O 1S 0.00315 0.00121 -0.00204 0.00053 0.00128 48 1PX -0.00089 0.00566 0.00276 -0.00566 0.00564 49 1PY 0.00646 0.00039 -0.00453 0.00604 -0.00165 50 1PZ -0.00134 -0.00641 -0.00573 -0.00059 -0.00718 51 21 O 1S -0.00315 0.00121 0.00204 -0.00052 0.00128 52 1PX 0.00081 0.00564 -0.00272 0.00568 0.00565 53 1PY 0.00642 -0.00040 -0.00454 0.00605 0.00166 54 1PZ 0.00139 -0.00642 0.00569 0.00059 -0.00716 55 22 H 1S 0.31968 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0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 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 0.97674 42 1PZ 0.00000 0.99787 43 16 H 1S 0.00000 0.00000 0.87366 44 17 H 1S 0.00000 0.00000 0.00000 0.81910 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.81912 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 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 19 H 1S 0.87263 47 20 O 1S 0.00000 1.85817 48 1PX 0.00000 0.00000 1.45757 49 1PY 0.00000 0.00000 0.00000 1.39778 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.70800 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 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 O 1S 1.85816 52 1PX 0.00000 1.45740 53 1PY 0.00000 0.00000 1.39758 54 1PZ 0.00000 0.00000 0.00000 1.70846 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85736 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85736 Gross orbital populations: 1 1 1 C 1S 1.08581 2 1PX 1.07944 3 1PY 1.00050 4 1PZ 1.09705 5 2 C 1S 1.11844 6 1PX 0.96553 7 1PY 1.05020 8 1PZ 0.97006 9 3 C 1S 1.10367 10 1PX 1.05179 11 1PY 0.99676 12 1PZ 1.01962 13 4 C 1S 1.10365 14 1PX 1.05147 15 1PY 0.99688 16 1PZ 1.01946 17 5 C 1S 1.11845 18 1PX 0.96574 19 1PY 1.05014 20 1PZ 0.97025 21 6 C 1S 1.08581 22 1PX 1.07959 23 1PY 1.00031 24 1PZ 1.09695 25 7 H 1S 0.87098 26 8 H 1S 0.86678 27 9 H 1S 0.85677 28 10 H 1S 0.85678 29 11 H 1S 0.86678 30 12 H 1S 0.87097 31 13 C 1S 1.12656 32 1PX 0.96372 33 1PY 0.68926 34 1PZ 1.00771 35 14 C 1S 1.12481 36 1PX 0.90261 37 1PY 0.97650 38 1PZ 0.99805 39 15 C 1S 1.12476 40 1PX 0.90244 41 1PY 0.97674 42 1PZ 0.99787 43 16 H 1S 0.87366 44 17 H 1S 0.81910 45 18 H 1S 0.81912 46 19 H 1S 0.87263 47 20 O 1S 1.85817 48 1PX 1.45757 49 1PY 1.39778 50 1PZ 1.70800 51 21 O 1S 1.85816 52 1PX 1.45740 53 1PY 1.39758 54 1PZ 1.70846 55 22 H 1S 0.85736 56 23 H 1S 0.85736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.262818 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104226 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171832 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.104582 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.262656 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870977 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856767 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856776 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866778 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870971 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.787250 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.001960 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.001807 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873664 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.819104 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.872627 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.421514 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.421611 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857363 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857361 Mulliken charges: 1 1 C -0.262818 2 C -0.104226 3 C -0.171832 4 C -0.171456 5 C -0.104582 6 C -0.262656 7 H 0.129023 8 H 0.133224 9 H 0.143233 10 H 0.143224 11 H 0.133222 12 H 0.129029 13 C 0.212750 14 C -0.001960 15 C -0.001807 16 H 0.126336 17 H 0.180896 18 H 0.180878 19 H 0.127373 20 O -0.421514 21 O -0.421611 22 H 0.142637 23 H 0.142639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 2 C 0.028997 3 C -0.028599 4 C -0.028233 5 C 0.028640 6 C 0.009012 13 C 0.466458 14 C 0.178936 15 C 0.179071 20 O -0.421514 21 O -0.421611 APT charges: 1 1 C -0.262818 2 C -0.104226 3 C -0.171832 4 C -0.171456 5 C -0.104582 6 C -0.262656 7 H 0.129023 8 H 0.133224 9 H 0.143233 10 H 0.143224 11 H 0.133222 12 H 0.129029 13 C 0.212750 14 C -0.001960 15 C -0.001807 16 H 0.126336 17 H 0.180896 18 H 0.180878 19 H 0.127373 20 O -0.421514 21 O -0.421611 22 H 0.142637 23 H 0.142639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 2 C 0.028997 3 C -0.028599 4 C -0.028233 5 C 0.028640 6 C 0.009012 13 C 0.466458 14 C 0.178936 15 C 0.179071 20 O -0.421514 21 O -0.421611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1342 Y= 0.0019 Z= -0.8293 Tot= 1.4051 N-N= 3.820498616372D+02 E-N=-6.878360670882D+02 KE=-3.753798377673D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167583 -1.025793 2 O -1.087285 -1.118653 3 O -1.057964 -0.868517 4 O -0.965383 -0.963091 5 O -0.954090 -0.975540 6 O -0.949047 -0.987143 7 O -0.870379 -0.802738 8 O -0.802764 -0.747295 9 O -0.791053 -0.809283 10 O -0.763972 -0.794233 11 O -0.659240 -0.634987 12 O -0.633727 -0.604644 13 O -0.622834 -0.606440 14 O -0.600460 -0.640682 15 O -0.582950 -0.549340 16 O -0.568264 -0.542214 17 O -0.555128 -0.510271 18 O -0.530536 -0.500507 19 O -0.506314 -0.530867 20 O -0.498725 -0.476593 21 O -0.492497 -0.498988 22 O -0.484738 -0.337345 23 O -0.463434 -0.417670 24 O -0.462649 -0.472696 25 O -0.444242 -0.398771 26 O -0.430765 -0.451116 27 O -0.423248 -0.446161 28 O -0.390102 -0.390308 29 O -0.311597 -0.374406 30 O -0.300351 -0.292701 31 V 0.017735 -0.303603 32 V 0.024040 -0.279515 33 V 0.061027 -0.189895 34 V 0.083008 -0.150565 35 V 0.087286 -0.259005 36 V 0.112046 -0.134244 37 V 0.143682 -0.214617 38 V 0.148531 -0.228402 39 V 0.163047 -0.121714 40 V 0.171458 -0.196508 41 V 0.172522 -0.222008 42 V 0.183226 -0.200294 43 V 0.184412 -0.270922 44 V 0.188800 -0.271856 45 V 0.191765 -0.245449 46 V 0.204360 -0.223658 47 V 0.208427 -0.236736 48 V 0.208923 -0.255317 49 V 0.212314 -0.251631 50 V 0.217551 -0.270424 51 V 0.220386 -0.265475 52 V 0.226644 -0.262347 53 V 0.230482 -0.257338 54 V 0.235087 -0.242423 55 V 0.240738 -0.243842 56 V 0.241659 -0.214955 Total kinetic energy from orbitals=-3.753798377673D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.859 -0.010 81.936 -7.557 0.026 65.014 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 0.000021703 0.000138506 -0.000186737 2 6 0.013571443 0.005558610 0.010578961 3 6 -0.000021268 -0.000069515 0.000001841 4 6 0.000000422 0.000054958 -0.000008479 5 6 0.013503218 -0.005525686 0.010491015 6 6 -0.000079281 -0.000102325 -0.000065735 7 1 -0.000058617 -0.000055372 0.000107717 8 1 -0.000000081 -0.000002515 -0.000014653 9 1 0.000004398 0.000015246 -0.000000695 10 1 0.000011693 -0.000015882 -0.000011636 11 1 -0.000010335 0.000013273 0.000000543 12 1 0.000001145 0.000024458 0.000058132 13 6 0.000023437 -0.000011017 -0.000020483 14 6 -0.013520670 0.005438898 -0.010490105 15 6 -0.013482202 -0.005502670 -0.010572831 16 1 -0.000014600 0.000004398 0.000007028 17 1 0.000023483 0.000030814 0.000013676 18 1 -0.000023559 -0.000002557 -0.000005632 19 1 -0.000010117 -0.000000738 0.000006806 20 8 0.000008415 0.000015685 -0.000002549 21 8 0.000002588 0.000010035 0.000016424 22 1 0.000010895 -0.000018953 0.000075914 23 1 0.000037889 0.000002349 0.000021480 ------------------------------------------------------------------- Cartesian Forces: Max 0.013571443 RMS 0.004334416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012279042 RMS 0.001517334 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 --- -0.00988 0.00085 0.00301 0.00499 0.00638 Eigenvalues --- 0.00892 0.00914 0.01158 0.01259 0.01492 Eigenvalues --- 0.01529 0.01741 0.01843 0.02085 0.02374 Eigenvalues --- 0.02520 0.02561 0.02729 0.02846 0.03330 Eigenvalues --- 0.04135 0.04481 0.04907 0.05141 0.05218 Eigenvalues --- 0.05649 0.05690 0.06515 0.06731 0.07111 Eigenvalues --- 0.07465 0.08541 0.08932 0.09850 0.10177 Eigenvalues --- 0.10372 0.10658 0.12442 0.19198 0.21236 Eigenvalues --- 0.22093 0.22734 0.23472 0.23931 0.24829 Eigenvalues --- 0.25123 0.25151 0.26316 0.26584 0.26858 Eigenvalues --- 0.27594 0.28139 0.29497 0.30614 0.32074 Eigenvalues --- 0.32483 0.35394 0.36075 0.42097 0.53081 Eigenvalues --- 0.53524 0.602771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D87 D81 D84 D96 1 0.59848 -0.26198 -0.24517 -0.22373 0.19892 R8 D1 A13 D22 D9 1 0.16874 -0.15498 -0.15183 0.14742 -0.14533 RFO step: Lambda0=6.926462331D-03 Lambda=-1.57766379D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.03528926 RMS(Int)= 0.00254425 Iteration 2 RMS(Cart)= 0.00374221 RMS(Int)= 0.00104385 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00104382 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00104382 Iteration 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X15 -1.20007 0.00000 0.00000 0.00000 0.00000 -1.20007 Y15 1.30425 0.00000 0.00000 0.00000 0.00000 1.30425 Z15 -1.83238 0.00000 0.00000 0.00000 0.00000 -1.83238 R1 2.85154 0.00024 0.00000 0.00566 0.00605 2.85759 R2 2.91328 0.00073 0.00000 0.00185 0.00213 2.91541 R3 2.09033 -0.00012 0.00000 -0.00188 -0.00188 2.08844 R4 2.10109 0.00003 0.00000 -0.00083 -0.00083 2.10026 R5 2.58729 0.00077 0.00000 0.03045 0.03090 2.61820 R6 2.05971 0.00000 0.00000 0.00133 0.00133 2.06103 R7 4.15309 0.01228 0.00000 -0.22869 -0.23008 3.92302 R8 4.39348 0.00546 0.00000 0.02582 0.02605 4.41952 R9 2.70291 0.00130 0.00000 -0.03152 -0.03104 2.67187 R10 2.05261 0.00000 0.00000 -0.00143 -0.00143 2.05118 R11 2.58715 0.00050 0.00000 0.02156 0.02154 2.60869 R12 2.05267 -0.00001 0.00000 0.00058 0.00058 2.05325 R13 2.85161 -0.00062 0.00000 0.00014 -0.00050 2.85111 R14 2.05966 -0.00001 0.00000 -0.00278 -0.00278 2.05688 R15 4.15740 0.01127 0.00000 0.00000 -0.00001 4.15739 R16 4.39581 0.00535 0.00000 0.06876 0.06915 4.46495 R17 2.09009 0.00007 0.00000 -0.00055 -0.00071 2.08939 R18 2.10102 0.00004 0.00000 -0.00076 -0.00076 2.10026 R19 4.27948 0.00132 0.00000 0.08620 0.08630 4.36577 R20 2.07441 0.00001 0.00000 0.00040 0.00040 2.07480 R21 2.07329 0.00001 0.00000 -0.00007 -0.00007 2.07322 R22 2.74799 -0.00043 0.00000 0.00157 0.00084 2.74884 R23 2.74791 -0.00043 0.00000 -0.00565 -0.00615 2.74175 R24 2.60497 -0.00143 0.00000 0.02800 0.02800 2.63297 R25 2.02463 -0.00084 0.00000 -0.00194 -0.00208 2.02256 R26 2.66708 0.00018 0.00000 -0.00763 -0.00757 2.65951 R27 2.02470 -0.00141 0.00000 0.00396 0.00532 2.03002 R28 2.66714 0.00017 0.00000 0.01032 0.01077 2.67791 A1 1.97608 0.00012 0.00000 -0.00885 -0.00924 1.96684 A2 1.94091 -0.00014 0.00000 0.00425 0.00430 1.94521 A3 1.87288 0.00003 0.00000 -0.00047 -0.00030 1.87258 A4 1.92627 0.00006 0.00000 0.00135 0.00165 1.92792 A5 1.90547 -0.00013 0.00000 0.00082 0.00074 1.90621 A6 1.83576 0.00005 0.00000 0.00375 0.00368 1.83944 A7 2.11375 -0.00060 0.00000 -0.02593 -0.02933 2.08442 A8 2.01192 0.00028 0.00000 0.00250 0.00094 2.01286 A9 1.63537 -0.00047 0.00000 0.04585 0.04587 1.68124 A10 1.47153 0.00049 0.00000 0.03627 0.03830 1.50983 A11 2.10599 0.00038 0.00000 -0.01257 -0.01412 2.09186 A12 1.67292 0.00051 0.00000 0.06202 0.06399 1.73691 A13 2.13666 -0.00069 0.00000 0.06897 0.06720 2.20386 A14 1.70365 -0.00023 0.00000 -0.00401 -0.00456 1.69909 A15 1.37334 0.00023 0.00000 -0.00164 -0.00091 1.37243 A16 2.06595 0.00031 0.00000 -0.01107 -0.01127 2.05469 A17 2.12119 -0.00018 0.00000 -0.00727 -0.00724 2.11396 A18 2.07726 -0.00012 0.00000 0.01739 0.01751 2.09477 A19 2.06602 0.00007 0.00000 -0.00229 -0.00298 2.06305 A20 2.07716 -0.00001 0.00000 0.01381 0.01410 2.09127 A21 2.12127 -0.00004 0.00000 -0.00883 -0.00849 2.11278 A22 2.11412 -0.00041 0.00000 -0.01106 -0.01175 2.10237 A23 2.10631 0.00035 0.00000 -0.00255 -0.00229 2.10402 A24 1.67176 0.00071 0.00000 0.00660 0.00727 1.67902 A25 2.13502 -0.00022 0.00000 0.00141 0.00190 2.13692 A26 2.01173 0.00012 0.00000 0.00455 0.00445 2.01618 A27 1.63454 -0.00059 0.00000 0.00549 0.00550 1.64003 A28 1.47148 -0.00016 0.00000 0.00764 0.00743 1.47891 A29 1.70423 -0.00037 0.00000 0.01461 0.01420 1.71843 A30 1.37356 0.00028 0.00000 0.02008 0.02015 1.39372 A31 1.97603 0.00072 0.00000 -0.00694 -0.00741 1.96862 A32 1.92621 0.00003 0.00000 0.00536 0.00587 1.93208 A33 1.90538 -0.00019 0.00000 -0.00218 -0.00204 1.90334 A34 1.94045 -0.00056 0.00000 -0.00320 -0.00335 1.93710 A35 1.87255 -0.00032 0.00000 0.00777 0.00786 1.88041 A36 1.83683 0.00029 0.00000 -0.00026 -0.00035 1.83648 A37 1.69897 0.00140 0.00000 -0.00135 -0.00160 1.69737 A38 2.03118 -0.00002 0.00000 -0.00054 -0.00055 2.03062 A39 1.89577 -0.00012 0.00000 -0.00290 -0.00275 1.89302 A40 1.89596 -0.00008 0.00000 0.00468 0.00480 1.90076 A41 1.88781 0.00031 0.00000 -0.00059 -0.00043 1.88738 A42 1.88774 0.00027 0.00000 -0.00077 -0.00058 1.88716 A43 1.85804 -0.00041 0.00000 0.00018 -0.00052 1.85752 A44 1.88337 -0.00010 0.00000 -0.01332 -0.01392 1.86945 A45 1.75601 0.00116 0.00000 0.01503 0.01514 1.77115 A46 2.33994 0.00091 0.00000 -0.02155 -0.02238 2.31756 A47 1.91451 -0.00009 0.00000 0.00015 0.00075 1.91526 A48 1.95132 -0.00015 0.00000 0.00577 0.00523 1.95654 A49 1.88369 -0.00067 0.00000 0.01459 0.01410 1.89779 A50 1.75605 0.00145 0.00000 0.02185 0.02189 1.77794 A51 2.33917 0.00169 0.00000 -0.03639 -0.04260 2.29658 A52 1.91447 0.00006 0.00000 -0.01286 -0.01459 1.89987 A53 1.95161 -0.00080 0.00000 -0.02065 -0.02901 1.92261 A54 0.98406 -0.00118 0.00000 -0.02026 -0.02015 0.96391 A55 1.83899 0.00170 0.00000 -0.02550 -0.02585 1.81314 A56 1.86501 0.00028 0.00000 0.00361 0.00352 1.86853 A57 1.86500 0.00021 0.00000 0.00432 0.00510 1.87010 D1 0.53046 -0.00028 0.00000 0.09887 0.09783 0.62829 D2 -2.94842 -0.00004 0.00000 -0.01699 -0.01741 -2.96584 D3 -1.19936 -0.00049 0.00000 0.00145 0.00048 -1.19888 D4 -1.64588 0.00040 0.00000 -0.00067 0.00092 -1.64496 D5 2.71103 -0.00022 0.00000 0.09721 0.09629 2.80731 D6 -0.76785 0.00002 0.00000 -0.01866 -0.01896 -0.78681 D7 0.98121 -0.00043 0.00000 -0.00022 -0.00107 0.98015 D8 0.53470 0.00046 0.00000 -0.00234 -0.00063 0.53406 D9 -1.57328 -0.00021 0.00000 0.10362 0.10275 -1.47053 D10 1.23103 0.00003 0.00000 -0.01225 -0.01250 1.21853 D11 2.98010 -0.00042 0.00000 0.00619 0.00539 2.98549 D12 2.53358 0.00047 0.00000 0.00407 0.00583 2.53941 D13 -0.00093 -0.00005 0.00000 -0.03500 -0.03501 -0.03594 D14 2.18684 -0.00022 0.00000 -0.04029 -0.04047 2.14637 D15 -2.08555 0.00003 0.00000 -0.03886 -0.03878 -2.12433 D16 -2.18939 -0.00001 0.00000 -0.03498 -0.03499 -2.22438 D17 -0.00162 -0.00018 0.00000 -0.04026 -0.04045 -0.04207 D18 2.00917 0.00007 0.00000 -0.03884 -0.03876 1.97041 D19 2.08420 -0.00003 0.00000 -0.04071 -0.04077 2.04343 D20 -2.01121 -0.00020 0.00000 -0.04600 -0.04623 -2.05744 D21 -0.00042 0.00005 0.00000 -0.04457 -0.04454 -0.04497 D22 -0.55642 0.00029 0.00000 -0.09670 -0.09607 -0.65249 D23 2.79429 0.00025 0.00000 -0.09362 -0.09282 2.70148 D24 2.94050 0.00007 0.00000 0.02269 0.02176 2.96225 D25 0.00802 0.00004 0.00000 0.02577 0.02500 0.03303 D26 1.15242 -0.00007 0.00000 -0.00865 -0.00932 1.14310 D27 -1.78005 -0.00010 0.00000 -0.00558 -0.00608 -1.78612 D28 1.26309 -0.00005 0.00000 -0.01207 -0.01145 1.25165 D29 -1.66938 -0.00008 0.00000 -0.00899 -0.00820 -1.67758 D30 1.12010 -0.00039 0.00000 0.01077 0.01248 1.13258 D31 3.12537 0.00008 0.00000 0.01140 0.01144 3.13680 D32 -1.00587 0.00023 0.00000 0.02106 0.02099 -0.98488 D33 0.99940 0.00070 0.00000 0.02168 0.01994 1.01934 D34 -3.13636 -0.00023 0.00000 0.02105 0.02142 -3.11494 D35 -1.13109 0.00025 0.00000 0.02167 0.02037 -1.11072 D36 0.00044 0.00010 0.00000 0.02558 0.02622 0.02667 D37 -2.93769 0.00001 0.00000 0.01224 0.01248 -2.92521 D38 2.93829 0.00012 0.00000 0.01967 0.02003 2.95832 D39 0.00015 0.00003 0.00000 0.00633 0.00629 0.00644 D40 0.55528 -0.00040 0.00000 0.04040 0.04019 0.59546 D41 -2.94001 -0.00016 0.00000 0.01095 0.01056 -2.92945 D42 -1.15192 -0.00007 0.00000 0.03184 0.03145 -1.12046 D43 -1.26317 0.00032 0.00000 0.03736 0.03766 -1.22551 D44 -2.79515 -0.00031 0.00000 0.05687 0.05687 -2.73829 D45 -0.00726 -0.00007 0.00000 0.02742 0.02724 0.01998 D46 1.78084 0.00002 0.00000 0.04831 0.04814 1.82897 D47 1.66958 0.00041 0.00000 0.05383 0.05434 1.72392 D48 -0.52878 0.00028 0.00000 -0.03060 -0.03075 -0.55952 D49 -2.70887 0.00014 0.00000 -0.02985 -0.03023 -2.73910 D50 1.57459 0.00026 0.00000 -0.03229 -0.03253 1.54206 D51 2.94847 0.00000 0.00000 -0.00150 -0.00145 2.94702 D52 0.76837 -0.00015 0.00000 -0.00075 -0.00094 0.76744 D53 -1.23135 -0.00002 0.00000 -0.00319 -0.00324 -1.23459 D54 1.19920 0.00069 0.00000 -0.02117 -0.02076 1.17844 D55 -0.98089 0.00054 0.00000 -0.02043 -0.02025 -1.00114 D56 -2.98062 0.00067 0.00000 -0.02287 -0.02255 -3.00316 D57 1.64565 -0.00020 0.00000 -0.02708 -0.02705 1.61860 D58 -0.53445 -0.00035 0.00000 -0.02633 -0.02653 -0.56098 D59 -2.53417 -0.00022 0.00000 -0.02877 -0.02883 -2.56300 D60 1.00681 -0.00049 0.00000 0.00466 0.00412 1.01094 D61 -0.99837 -0.00088 0.00000 0.00257 0.00169 -0.99668 D62 -1.11923 -0.00008 0.00000 0.01409 0.01412 -1.10511 D63 -3.12441 -0.00047 0.00000 0.01201 0.01169 -3.11273 D64 3.13750 -0.00005 0.00000 0.00647 0.00648 -3.13921 D65 1.13231 -0.00043 0.00000 0.00439 0.00405 1.13636 D66 2.43759 -0.00029 0.00000 0.00347 0.00269 2.44028 D67 0.28229 0.00038 0.00000 0.01125 0.01131 0.29360 D68 -1.76345 0.00027 0.00000 0.01294 0.01277 -1.75068 D69 -1.65517 0.00049 0.00000 0.03244 0.03292 -1.62224 D70 0.55264 0.00103 0.00000 0.02502 0.02515 0.57779 D71 2.57451 0.00054 0.00000 0.03247 0.03257 2.60709 D72 -0.39121 -0.00051 0.00000 -0.01637 -0.01640 -0.40761 D73 0.52079 0.00155 0.00000 -0.05179 -0.05182 0.46896 D74 -1.92606 -0.00003 0.00000 0.02029 0.02036 -1.90570 D75 2.13788 -0.00014 0.00000 0.02330 0.02316 2.16104 D76 0.11267 -0.00040 0.00000 0.02440 0.02431 0.13698 D77 1.92551 0.00010 0.00000 -0.04363 -0.04374 1.88177 D78 -2.13836 0.00021 0.00000 -0.04170 -0.04161 -2.17996 D79 -0.11309 0.00049 0.00000 -0.04268 -0.04266 -0.15575 D80 -0.00054 0.00027 0.00000 -0.01587 -0.01648 -0.01702 D81 1.70562 -0.00347 0.00000 0.15793 0.15582 1.86144 D82 -1.89854 -0.00111 0.00000 -0.04235 -0.04184 -1.94039 D83 -1.70559 0.00333 0.00000 -0.04595 -0.04592 -1.75151 D84 0.00057 -0.00042 0.00000 0.12785 0.12638 0.12695 D85 2.67959 0.00195 0.00000 -0.07243 -0.07128 2.60831 D86 1.89728 0.00154 0.00000 -0.00488 -0.00543 1.89185 D87 -2.67975 -0.00221 0.00000 0.16892 0.16687 -2.51287 D88 -0.00072 0.00015 0.00000 -0.03136 -0.03079 -0.03151 D89 1.11045 -0.00183 0.00000 0.04228 0.04070 1.15115 D90 -2.49941 0.00001 0.00000 -0.00065 -0.00155 -2.50096 D91 1.91051 0.00056 0.00000 -0.00397 -0.00450 1.90600 D92 -0.07111 0.00014 0.00000 0.00381 0.00369 -0.06742 D93 -2.86106 -0.00153 0.00000 0.04263 0.04291 -2.81815 D94 -1.90972 -0.00034 0.00000 0.02391 0.02472 -1.88500 D95 0.07225 -0.00038 0.00000 0.04595 0.04544 0.11769 D96 2.86093 0.00208 0.00000 -0.11189 -0.11221 2.74872 Item Value Threshold Converged? Maximum Force 0.009491 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.215985 0.001800 NO RMS Displacement 0.037578 0.001200 NO Predicted change in Energy= 3.342147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036861 0.771934 -0.592090 2 6 0 0.915172 1.335745 0.250880 3 6 0 0.561083 0.696868 1.428181 4 6 0 0.595852 -0.716488 1.445760 5 6 0 1.009646 -1.373172 0.304180 6 6 0 2.071071 -0.770426 -0.582600 7 1 0 1.992836 1.151015 -1.629264 8 1 0 0.742238 2.407007 0.141259 9 1 0 0.083794 1.238482 2.238751 10 1 0 0.138531 -1.258022 2.269259 11 1 0 0.867307 -2.447377 0.201465 12 1 0 2.000892 -1.169241 -1.611432 13 6 0 -2.427976 0.004854 0.311508 14 6 0 -0.652882 -0.703012 -0.971311 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.265628 0.012026 1.397354 17 1 0 -0.293528 -1.433857 -1.665755 18 1 0 -0.341659 1.400372 -1.720353 19 1 0 -3.472302 -0.000838 -0.024623 20 8 0 -1.766602 -1.164907 -0.245419 21 8 0 -1.773127 1.161910 -0.269378 22 1 0 2.990875 1.161585 -0.175838 23 1 0 3.060057 -1.109078 -0.205176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512174 0.000000 3 C 2.503008 1.385489 0.000000 4 C 2.905983 2.396115 1.413893 0.000000 5 C 2.541643 2.711088 2.397843 1.380458 0.000000 6 C 1.542768 2.542980 2.911401 2.508670 1.508743 7 H 1.105157 2.174955 3.406485 3.859392 3.328120 8 H 2.210727 1.090653 2.147920 3.388122 3.793125 9 H 3.470706 2.156914 1.085437 2.170932 3.379423 10 H 3.988946 3.377078 2.169691 1.086532 2.152588 11 H 3.515899 3.783748 3.388935 2.148938 1.088452 12 H 2.192832 3.304838 3.846383 3.394930 2.166501 13 C 4.619488 3.598831 3.265014 3.309139 3.703546 14 C 3.090953 2.847644 3.031656 2.720616 2.199998 15 C 2.699695 2.075970 2.679628 3.054190 2.930036 16 H 4.800704 3.630995 2.908651 2.953158 3.720379 17 H 3.383634 3.578428 3.852634 3.314686 2.362750 18 H 2.706524 2.338710 3.350094 3.922282 3.690163 19 H 5.591965 4.594811 4.343459 4.384525 4.698858 20 O 4.282273 3.700201 3.418372 2.939788 2.837778 21 O 3.843466 2.743690 2.923441 3.475937 3.807812 22 H 1.111412 2.126256 2.948343 3.448605 3.252795 23 H 2.175968 3.284156 3.489150 2.991993 2.129172 6 7 8 9 10 6 C 0.000000 7 H 2.189420 0.000000 8 H 3.519353 2.505247 0.000000 9 H 3.993119 4.314352 2.489673 0.000000 10 H 3.479305 4.943722 4.280804 2.497290 0.000000 11 H 2.208161 4.191278 4.856368 4.283688 2.494283 12 H 1.105656 2.320338 4.176803 4.929128 4.305349 13 C 4.652087 4.962243 3.981153 3.397807 3.466209 14 C 2.752374 3.296989 3.585581 3.823165 3.381666 15 C 3.099401 2.748315 2.465470 3.333354 3.858043 16 H 4.831088 5.347170 4.044868 2.780634 2.855384 17 H 2.684157 3.451137 4.369250 4.746465 3.962566 18 H 3.439203 2.349541 2.377760 3.985188 4.818158 19 H 5.624286 5.811142 4.856705 4.393700 4.458758 20 O 3.872602 4.627299 4.382050 3.920631 3.156233 21 O 4.313918 4.003983 2.836538 3.121655 3.994394 22 H 2.178109 1.763134 2.589980 3.779851 4.468653 23 H 1.111407 2.876631 4.225536 4.510206 3.831492 11 12 13 14 15 11 H 0.000000 12 H 2.491033 0.000000 13 C 4.109068 4.969011 0.000000 14 C 2.594068 2.769411 2.301665 0.000000 15 C 3.670542 3.289000 2.307734 1.393309 0.000000 16 H 4.158617 5.352698 1.097939 2.953440 2.953204 17 H 2.421007 2.310267 3.245817 1.070290 2.261135 18 H 4.467680 3.478839 3.229342 2.254362 1.074242 19 H 4.986870 5.817128 1.097103 3.055879 3.069298 20 O 2.963429 4.007495 1.454622 1.407352 2.290476 21 O 4.496725 4.634500 1.450874 2.285956 1.417086 22 H 4.204344 2.910970 5.562327 4.169708 3.741618 23 H 2.600875 1.761535 5.623728 3.812842 4.180381 16 17 18 19 20 16 H 0.000000 17 H 3.919489 0.000000 18 H 3.917813 2.835164 0.000000 19 H 1.865007 3.853759 3.826201 0.000000 20 O 2.081563 2.063888 3.284289 2.076829 0.000000 21 O 2.083935 3.298043 2.052143 2.073424 2.326950 22 H 5.606000 4.443363 3.680806 6.568619 5.296319 23 H 5.673438 3.672234 4.490520 6.628160 4.827149 21 22 23 21 O 0.000000 22 H 4.764920 0.000000 23 H 5.340522 2.271906 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 2.048144 0.839350 -0.535240 2 6 0 0.918589 1.339398 0.336956 3 6 0 0.575425 0.632496 1.478056 4 6 0 0.632061 -0.779040 1.419309 5 6 0 1.054988 -1.366658 0.243936 6 6 0 2.106211 -0.700557 -0.609028 7 1 0 1.997379 1.273136 -1.550436 8 1 0 0.729016 2.412208 0.285329 9 1 0 0.090507 1.122110 2.316690 10 1 0 0.183871 -1.371253 2.212379 11 1 0 0.929191 -2.435829 0.083383 12 1 0 2.041331 -1.044295 -1.657889 13 6 0 -2.403525 -0.044443 0.325700 14 6 0 -0.618789 -0.654456 -0.993491 15 6 0 -0.622504 0.736726 -0.916627 16 1 0 -2.240382 -0.093381 1.410347 17 1 0 -0.248768 -1.341097 -1.726382 18 1 0 -0.340770 1.490861 -1.627894 19 1 0 -3.447924 -0.048158 -0.010233 20 8 0 -1.724615 -1.172054 -0.293576 21 8 0 -1.767142 1.152284 -0.191886 22 1 0 2.996373 1.220694 -0.098574 23 1 0 3.100636 -1.043731 -0.250452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9569713 1.0840041 0.9962346 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 382.3980154775 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999675 -0.023426 -0.001262 -0.009995 Ang= -2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589596071728E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 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 0.000670198 -0.000314996 -0.000231018 2 6 0.003040354 0.003552921 -0.002757884 3 6 -0.002427240 -0.005772052 0.003750900 4 6 -0.001285606 0.004713852 0.002980013 5 6 0.002255229 -0.001917933 -0.002065475 6 6 0.000327104 0.000059127 0.000063404 7 1 -0.000263213 0.000030053 0.000095250 8 1 0.000367934 0.000520104 0.000139225 9 1 0.000276533 -0.000024137 0.000175765 10 1 0.000102564 0.000087910 0.000134412 11 1 -0.000006833 -0.000044933 0.000070433 12 1 -0.000040764 0.000378432 -0.000161978 13 6 -0.000051372 0.000311046 0.000347112 14 6 -0.000438844 -0.004797776 -0.000507152 15 6 -0.002616023 0.004236545 -0.000359051 16 1 -0.000065423 0.000032971 0.000025033 17 1 -0.000210128 -0.000597806 -0.000684640 18 1 0.001238389 -0.000091361 -0.001108082 19 1 0.000009172 -0.000030869 -0.000046503 20 8 0.000129495 -0.000155706 -0.000443427 21 8 -0.001195614 0.000131676 0.000768916 22 1 0.000204309 -0.000124942 -0.000254049 23 1 -0.000020222 -0.000182123 0.000068795 ------------------------------------------------------------------- Cartesian Forces: Max 0.005772052 RMS 0.001636416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005151323 RMS 0.000668476 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 --- -0.02174 0.00087 0.00302 0.00502 0.00646 Eigenvalues --- 0.00896 0.00957 0.01160 0.01287 0.01495 Eigenvalues --- 0.01545 0.01766 0.01842 0.02093 0.02386 Eigenvalues --- 0.02519 0.02564 0.02728 0.02846 0.03331 Eigenvalues --- 0.04151 0.04488 0.04908 0.05143 0.05197 Eigenvalues --- 0.05634 0.05691 0.06514 0.06726 0.07109 Eigenvalues --- 0.07463 0.08540 0.08930 0.09822 0.10170 Eigenvalues --- 0.10369 0.10631 0.12434 0.19161 0.21205 Eigenvalues --- 0.22064 0.22694 0.23460 0.23926 0.24818 Eigenvalues --- 0.25123 0.25150 0.26313 0.26581 0.26857 Eigenvalues --- 0.27590 0.28136 0.29494 0.30609 0.32057 Eigenvalues --- 0.32473 0.35356 0.35922 0.42074 0.53061 Eigenvalues --- 0.53493 0.600101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D87 D81 D96 D84 1 0.61540 -0.24629 -0.22716 0.21001 -0.20622 R8 D1 A13 D23 D9 1 0.17903 -0.14119 -0.13877 0.13699 -0.13118 RFO step: Lambda0=4.962432343D-06 Lambda=-3.35622066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00559781 RMS(Int)= 0.00004463 Iteration 2 RMS(Cart)= 0.00003997 RMS(Int)= 0.00002449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002449 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X15 -1.20007 0.00000 0.00000 0.00000 0.00000 -1.20007 Y15 1.30425 0.00000 0.00000 0.00000 0.00000 1.30425 Z15 -1.83238 0.00000 0.00000 0.00000 0.00000 -1.83238 R1 2.85759 0.00082 0.00000 0.00067 0.00068 2.85827 R2 2.91541 0.00057 0.00000 -0.00038 -0.00038 2.91503 R3 2.08844 -0.00007 0.00000 0.00027 0.00027 2.08871 R4 2.10026 0.00004 0.00000 -0.00045 -0.00045 2.09981 R5 2.61820 0.00515 0.00000 0.01237 0.01238 2.63057 R6 2.06103 0.00044 0.00000 0.00022 0.00022 2.06125 R7 3.92302 0.00118 0.00000 0.00175 0.00178 3.92480 R8 4.41952 0.00088 0.00000 0.00624 0.00624 4.42576 R9 2.67187 -0.00289 0.00000 -0.01369 -0.01369 2.65818 R10 2.05118 0.00000 0.00000 -0.00007 -0.00007 2.05111 R11 2.60869 0.00391 0.00000 0.01003 0.01003 2.61871 R12 2.05325 0.00001 0.00000 0.00012 0.00012 2.05337 R13 2.85111 0.00042 0.00000 -0.00070 -0.00075 2.85036 R14 2.05688 0.00004 0.00000 -0.00072 -0.00072 2.05615 R15 4.15739 0.00080 0.00000 0.00000 0.00000 4.15739 R16 4.46495 0.00074 0.00000 0.03325 0.03327 4.49822 R17 2.08939 0.00010 0.00000 0.00026 0.00023 2.08962 R18 2.10026 0.00006 0.00000 0.00003 0.00003 2.10028 R19 4.36577 0.00025 0.00000 0.02149 0.02151 4.38729 R20 2.07480 0.00002 0.00000 -0.00006 -0.00006 2.07475 R21 2.07322 0.00001 0.00000 0.00003 0.00003 2.07326 R22 2.74884 0.00095 0.00000 0.00094 0.00094 2.74977 R23 2.74175 0.00044 0.00000 -0.00017 -0.00018 2.74157 R24 2.63297 0.00386 0.00000 0.01338 0.01339 2.64636 R25 2.02256 0.00024 0.00000 0.00163 0.00167 2.02422 R26 2.65951 -0.00025 0.00000 -0.00191 -0.00190 2.65761 R27 2.03002 0.00070 0.00000 0.00250 0.00251 2.03253 R28 2.67791 0.00111 0.00000 -0.00028 -0.00028 2.67763 A1 1.96684 0.00005 0.00000 0.00040 0.00039 1.96723 A2 1.94521 -0.00023 0.00000 -0.00444 -0.00444 1.94077 A3 1.87258 0.00025 0.00000 0.00450 0.00451 1.87709 A4 1.92792 0.00025 0.00000 -0.00009 -0.00010 1.92781 A5 1.90621 -0.00034 0.00000 -0.00047 -0.00046 1.90575 A6 1.83944 0.00000 0.00000 0.00031 0.00031 1.83975 A7 2.08442 -0.00036 0.00000 -0.00106 -0.00107 2.08335 A8 2.01286 0.00025 0.00000 -0.00038 -0.00043 2.01243 A9 1.68124 0.00014 0.00000 0.00380 0.00378 1.68502 A10 1.50983 -0.00003 0.00000 -0.00145 -0.00146 1.50837 A11 2.09186 0.00015 0.00000 -0.00258 -0.00256 2.08930 A12 1.73691 -0.00024 0.00000 -0.00818 -0.00816 1.72875 A13 2.20386 -0.00009 0.00000 -0.00679 -0.00681 2.19705 A14 1.69909 0.00004 0.00000 0.01376 0.01375 1.71284 A15 1.37243 0.00019 0.00000 0.01789 0.01791 1.39033 A16 2.05469 0.00013 0.00000 0.00226 0.00224 2.05692 A17 2.11396 0.00005 0.00000 -0.00443 -0.00450 2.10946 A18 2.09477 -0.00011 0.00000 0.00540 0.00536 2.10013 A19 2.06305 0.00020 0.00000 0.00051 0.00050 2.06354 A20 2.09127 -0.00018 0.00000 0.00451 0.00450 2.09577 A21 2.11278 0.00002 0.00000 -0.00356 -0.00357 2.10921 A22 2.10237 -0.00011 0.00000 0.00004 0.00005 2.10242 A23 2.10402 0.00000 0.00000 -0.00279 -0.00279 2.10123 A24 1.67902 0.00017 0.00000 -0.00023 -0.00021 1.67882 A25 2.13692 0.00016 0.00000 -0.00269 -0.00271 2.13421 A26 2.01618 0.00009 0.00000 0.00159 0.00158 2.01777 A27 1.64003 0.00005 0.00000 0.00260 0.00259 1.64263 A28 1.47891 0.00002 0.00000 0.00276 0.00273 1.48164 A29 1.71843 -0.00019 0.00000 0.00092 0.00090 1.71933 A30 1.39372 -0.00011 0.00000 0.00377 0.00381 1.39753 A31 1.96862 0.00035 0.00000 0.00080 0.00080 1.96942 A32 1.93208 0.00004 0.00000 -0.00404 -0.00403 1.92805 A33 1.90334 -0.00023 0.00000 0.00206 0.00206 1.90540 A34 1.93710 -0.00021 0.00000 0.00070 0.00067 1.93777 A35 1.88041 -0.00007 0.00000 -0.00023 -0.00023 1.88018 A36 1.83648 0.00010 0.00000 0.00088 0.00089 1.83737 A37 1.69737 0.00033 0.00000 0.00805 0.00804 1.70540 A38 2.03062 0.00000 0.00000 0.00019 0.00019 2.03081 A39 1.89302 -0.00010 0.00000 0.00085 0.00086 1.89388 A40 1.90076 -0.00013 0.00000 0.00064 0.00065 1.90141 A41 1.88738 -0.00022 0.00000 -0.00161 -0.00161 1.88577 A42 1.88716 -0.00019 0.00000 -0.00077 -0.00077 1.88639 A43 1.85752 0.00072 0.00000 0.00076 0.00073 1.85825 A44 1.86945 -0.00025 0.00000 -0.00608 -0.00607 1.86338 A45 1.77115 0.00045 0.00000 0.00820 0.00817 1.77932 A46 2.31756 0.00000 0.00000 -0.00408 -0.00417 2.31339 A47 1.91526 -0.00037 0.00000 -0.00277 -0.00278 1.91248 A48 1.95654 0.00036 0.00000 -0.00190 -0.00202 1.95452 A49 1.89779 -0.00036 0.00000 0.00346 0.00345 1.90124 A50 1.77794 0.00072 0.00000 0.00655 0.00655 1.78449 A51 2.29658 -0.00041 0.00000 -0.01680 -0.01680 2.27978 A52 1.89987 -0.00037 0.00000 -0.00152 -0.00155 1.89832 A53 1.92261 0.00090 0.00000 0.01252 0.01248 1.93509 A54 0.96391 -0.00008 0.00000 -0.00641 -0.00640 0.95751 A55 1.81314 0.00004 0.00000 -0.01583 -0.01581 1.79733 A56 1.86853 0.00022 0.00000 0.00137 0.00135 1.86988 A57 1.87010 -0.00021 0.00000 0.00011 0.00010 1.87020 D1 0.62829 -0.00043 0.00000 -0.00115 -0.00114 0.62715 D2 -2.96584 -0.00031 0.00000 -0.01089 -0.01087 -2.97671 D3 -1.19888 -0.00014 0.00000 0.00643 0.00643 -1.19244 D4 -1.64496 -0.00016 0.00000 0.00851 0.00854 -1.63642 D5 2.80731 -0.00024 0.00000 -0.00445 -0.00444 2.80287 D6 -0.78681 -0.00012 0.00000 -0.01419 -0.01418 -0.80099 D7 0.98015 0.00005 0.00000 0.00314 0.00313 0.98328 D8 0.53406 0.00003 0.00000 0.00522 0.00524 0.53930 D9 -1.47053 -0.00022 0.00000 -0.00381 -0.00381 -1.47434 D10 1.21853 -0.00009 0.00000 -0.01355 -0.01355 1.20498 D11 2.98549 0.00007 0.00000 0.00377 0.00376 2.98925 D12 2.53941 0.00006 0.00000 0.00585 0.00587 2.54527 D13 -0.03594 -0.00003 0.00000 -0.00489 -0.00488 -0.04081 D14 2.14637 -0.00001 0.00000 -0.00650 -0.00651 2.13986 D15 -2.12433 -0.00001 0.00000 -0.00650 -0.00651 -2.13084 D16 -2.22438 0.00005 0.00000 0.00075 0.00077 -2.22361 D17 -0.04207 0.00006 0.00000 -0.00086 -0.00087 -0.04293 D18 1.97041 0.00007 0.00000 -0.00086 -0.00086 1.96955 D19 2.04343 0.00010 0.00000 0.00070 0.00072 2.04415 D20 -2.05744 0.00011 0.00000 -0.00091 -0.00092 -2.05837 D21 -0.04497 0.00012 0.00000 -0.00091 -0.00091 -0.04588 D22 -0.65249 0.00044 0.00000 0.00691 0.00690 -0.64558 D23 2.70148 0.00009 0.00000 -0.01090 -0.01087 2.69060 D24 2.96225 0.00029 0.00000 0.01650 0.01649 2.97875 D25 0.03303 -0.00005 0.00000 -0.00131 -0.00128 0.03175 D26 1.14310 0.00035 0.00000 0.00606 0.00605 1.14914 D27 -1.78612 0.00000 0.00000 -0.01175 -0.01173 -1.79786 D28 1.25165 -0.00003 0.00000 -0.00208 -0.00206 1.24959 D29 -1.67758 -0.00038 0.00000 -0.01989 -0.01984 -1.69741 D30 1.13258 -0.00041 0.00000 -0.00505 -0.00508 1.12750 D31 3.13680 -0.00063 0.00000 -0.00234 -0.00235 3.13445 D32 -0.98488 -0.00001 0.00000 -0.00306 -0.00306 -0.98795 D33 1.01934 -0.00023 0.00000 -0.00034 -0.00034 1.01900 D34 -3.11494 -0.00012 0.00000 -0.00209 -0.00206 -3.11701 D35 -1.11072 -0.00033 0.00000 0.00063 0.00067 -1.11005 D36 0.02667 -0.00013 0.00000 -0.00683 -0.00681 0.01986 D37 -2.92521 -0.00035 0.00000 -0.01491 -0.01493 -2.94014 D38 2.95832 0.00023 0.00000 0.00954 0.00962 2.96794 D39 0.00644 0.00001 0.00000 0.00145 0.00150 0.00794 D40 0.59546 -0.00015 0.00000 0.00143 0.00144 0.59690 D41 -2.92945 -0.00018 0.00000 -0.00174 -0.00173 -2.93118 D42 -1.12046 -0.00030 0.00000 -0.00150 -0.00150 -1.12196 D43 -1.22551 -0.00021 0.00000 -0.00043 -0.00038 -1.22589 D44 -2.73829 0.00004 0.00000 0.01055 0.01054 -2.72774 D45 0.01998 0.00002 0.00000 0.00738 0.00738 0.02736 D46 1.82897 -0.00010 0.00000 0.00762 0.00761 1.83658 D47 1.72392 -0.00001 0.00000 0.00869 0.00873 1.73265 D48 -0.55952 0.00013 0.00000 0.00462 0.00462 -0.55491 D49 -2.73910 -0.00002 0.00000 0.00882 0.00882 -2.73028 D50 1.54206 0.00002 0.00000 0.00753 0.00754 1.54959 D51 2.94702 0.00017 0.00000 0.00855 0.00854 2.95556 D52 0.76744 0.00002 0.00000 0.01274 0.01275 0.78018 D53 -1.23459 0.00005 0.00000 0.01145 0.01146 -1.22313 D54 1.17844 0.00034 0.00000 0.00594 0.00596 1.18440 D55 -1.00114 0.00019 0.00000 0.01014 0.01016 -0.99098 D56 -3.00316 0.00023 0.00000 0.00885 0.00888 -2.99429 D57 1.61860 0.00030 0.00000 0.00321 0.00317 1.62177 D58 -0.56098 0.00015 0.00000 0.00741 0.00738 -0.55360 D59 -2.56300 0.00019 0.00000 0.00612 0.00609 -2.55692 D60 1.01094 -0.00012 0.00000 -0.00123 -0.00125 1.00969 D61 -0.99668 0.00018 0.00000 0.00051 0.00055 -0.99613 D62 -1.10511 -0.00004 0.00000 -0.00168 -0.00171 -1.10682 D63 -3.11273 0.00026 0.00000 0.00007 0.00009 -3.11264 D64 -3.13921 -0.00012 0.00000 -0.00397 -0.00399 3.13999 D65 1.13636 0.00019 0.00000 -0.00222 -0.00219 1.13417 D66 2.44028 -0.00011 0.00000 -0.00259 -0.00259 2.43769 D67 0.29360 -0.00003 0.00000 -0.00375 -0.00373 0.28987 D68 -1.75068 -0.00014 0.00000 -0.00397 -0.00396 -1.75465 D69 -1.62224 -0.00038 0.00000 -0.00375 -0.00374 -1.62598 D70 0.57779 -0.00005 0.00000 -0.00521 -0.00520 0.57259 D71 2.60709 -0.00019 0.00000 -0.00464 -0.00464 2.60244 D72 -0.40761 -0.00002 0.00000 0.00497 0.00493 -0.40268 D73 0.46896 -0.00005 0.00000 -0.00563 -0.00563 0.46334 D74 -1.90570 -0.00011 0.00000 0.01003 0.01004 -1.89566 D75 2.16104 0.00010 0.00000 0.01031 0.01031 2.17135 D76 0.13698 0.00006 0.00000 0.01160 0.01161 0.14859 D77 1.88177 0.00018 0.00000 -0.01005 -0.01006 1.87171 D78 -2.17996 -0.00004 0.00000 -0.00991 -0.00991 -2.18987 D79 -0.15575 -0.00002 0.00000 -0.01177 -0.01178 -0.16753 D80 -0.01702 0.00027 0.00000 0.00301 0.00302 -0.01400 D81 1.86144 -0.00077 0.00000 -0.00121 -0.00123 1.86021 D82 -1.94039 -0.00021 0.00000 -0.00556 -0.00554 -1.94593 D83 -1.75151 0.00056 0.00000 -0.01412 -0.01411 -1.76562 D84 0.12695 -0.00048 0.00000 -0.01834 -0.01836 0.10859 D85 2.60831 0.00008 0.00000 -0.02270 -0.02267 2.58564 D86 1.89185 0.00050 0.00000 0.00825 0.00824 1.90009 D87 -2.51287 -0.00054 0.00000 0.00404 0.00399 -2.50889 D88 -0.03151 0.00002 0.00000 -0.00032 -0.00032 -0.03184 D89 1.15115 -0.00027 0.00000 0.01398 0.01388 1.16503 D90 -2.50096 -0.00037 0.00000 -0.00899 -0.00904 -2.51000 D91 1.90600 -0.00019 0.00000 -0.01096 -0.01098 1.89502 D92 -0.06742 0.00002 0.00000 -0.00699 -0.00698 -0.07439 D93 -2.81815 0.00003 0.00000 0.01106 0.01107 -2.80708 D94 -1.88500 0.00016 0.00000 0.00112 0.00114 -1.88386 D95 0.11769 -0.00005 0.00000 0.00752 0.00753 0.12522 D96 2.74872 -0.00004 0.00000 -0.00654 -0.00663 2.74210 Item Value Threshold Converged? Maximum Force 0.005087 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.025783 0.001800 NO RMS Displacement 0.005596 0.001200 NO Predicted change in Energy=-1.669596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042220 0.772730 -0.591757 2 6 0 0.918150 1.339440 0.246730 3 6 0 0.555602 0.696271 1.426844 4 6 0 0.593328 -0.709721 1.447369 5 6 0 1.010829 -1.371054 0.303398 6 6 0 2.072621 -0.769514 -0.583091 7 1 0 1.997797 1.152388 -1.628856 8 1 0 0.755882 2.413211 0.144448 9 1 0 0.085764 1.243837 2.237718 10 1 0 0.144625 -1.254542 2.273524 11 1 0 0.870994 -2.445773 0.206855 12 1 0 1.999024 -1.163530 -1.613667 13 6 0 -2.429202 0.002156 0.308142 14 6 0 -0.654159 -0.710077 -0.973675 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.262055 0.007830 1.393238 17 1 0 -0.305522 -1.437207 -1.678759 18 1 0 -0.335596 1.388612 -1.730822 19 1 0 -3.474962 -0.002692 -0.023575 20 8 0 -1.772432 -1.168155 -0.254346 21 8 0 -1.777232 1.159653 -0.274862 22 1 0 2.997667 1.159243 -0.176504 23 1 0 3.060923 -1.112991 -0.208206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512532 0.000000 3 C 2.508113 1.392040 0.000000 4 C 2.907746 2.397103 1.406648 0.000000 5 C 2.541826 2.712669 2.396496 1.385763 0.000000 6 C 1.542569 2.543441 2.913711 2.512897 1.508348 7 H 1.105300 2.172199 3.409585 3.860459 3.327982 8 H 2.210846 1.090769 2.152332 3.387732 3.796172 9 H 3.472116 2.160102 1.085400 2.167639 3.381566 10 H 3.990054 3.381563 2.165973 1.086598 2.155291 11 H 3.516862 3.785717 3.385305 2.151709 1.088070 12 H 2.189810 3.300639 3.845391 3.398803 2.166733 13 C 4.625713 3.605117 3.262261 3.307612 3.703990 14 C 3.100813 2.856933 3.033781 2.723542 2.199998 15 C 2.705070 2.076912 2.675987 3.051337 2.928870 16 H 4.801256 3.633369 2.900737 2.944660 3.714948 17 H 3.402542 3.593696 3.864975 3.333144 2.380357 18 H 2.707543 2.342009 3.353271 3.920051 3.683295 19 H 5.600305 4.601502 4.340244 4.383441 4.701239 20 O 4.293303 3.711919 3.423774 2.950053 2.845837 21 O 3.852057 2.751266 2.924490 3.475657 3.809481 22 H 1.111173 2.129786 2.957829 3.451208 3.252727 23 H 2.177340 3.288292 3.496206 2.998764 2.128667 6 7 8 9 10 6 C 0.000000 7 H 2.189276 0.000000 8 H 3.520349 2.505322 0.000000 9 H 3.994765 4.314467 2.489633 0.000000 10 H 3.480326 4.945313 4.284741 2.499328 0.000000 11 H 2.208566 4.193600 4.860748 4.284182 2.493544 12 H 1.105780 2.315967 4.174858 4.928401 4.307821 13 C 4.653620 4.967224 3.998092 3.404423 3.473701 14 C 2.755253 3.306192 3.604628 3.831228 3.388037 15 C 3.100263 2.753192 2.478861 3.333670 3.861095 16 H 4.826961 5.346906 4.056264 2.784442 2.856676 17 H 2.702196 3.466088 4.390487 4.762341 3.982027 18 H 3.431370 2.347535 2.399534 3.993471 4.821997 19 H 5.628210 5.819126 4.874921 4.398415 4.466005 20 O 3.879616 4.635604 4.401998 3.934588 3.173751 21 O 4.317181 4.010510 2.857252 3.129041 4.002017 22 H 2.177413 1.763268 2.588639 3.783491 4.468651 23 H 1.111421 2.877573 4.227491 4.515391 3.831947 11 12 13 14 15 11 H 0.000000 12 H 2.496177 0.000000 13 C 4.110221 4.966020 0.000000 14 C 2.594684 2.766692 2.302413 0.000000 15 C 3.672406 3.284714 2.307623 1.400395 0.000000 16 H 4.152550 5.345124 1.097909 2.950084 2.948900 17 H 2.440684 2.321652 3.244928 1.071172 2.266539 18 H 4.462394 3.460867 3.234629 2.253719 1.075570 19 H 4.990900 5.817255 1.097121 3.059414 3.072497 20 O 2.971989 4.008946 1.455118 1.406344 2.293190 21 O 4.499361 4.631380 1.450779 2.290311 1.416940 22 H 4.203075 2.908264 5.569977 4.179195 3.747766 23 H 2.596993 1.762244 5.625980 3.814462 4.182280 16 17 18 19 20 16 H 0.000000 17 H 3.918331 0.000000 18 H 3.921422 2.826458 0.000000 19 H 1.865104 3.852638 3.834846 0.000000 20 O 2.082595 2.062321 3.283526 2.076095 0.000000 21 O 2.084300 3.298566 2.061688 2.072795 2.327904 22 H 5.608433 4.461993 3.684991 6.577873 5.308172 23 H 5.670535 3.687898 4.484720 6.632093 4.833890 21 22 23 21 O 0.000000 22 H 4.775912 0.000000 23 H 5.345755 2.273335 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 2.055662 0.830799 -0.541126 2 6 0 0.926581 1.342911 0.325287 3 6 0 0.574764 0.639893 1.474098 4 6 0 0.629983 -0.764904 1.427670 5 6 0 1.053021 -1.365841 0.252829 6 6 0 2.105220 -0.709614 -0.605867 7 1 0 2.004140 1.258737 -1.558919 8 1 0 0.750764 2.418217 0.274464 9 1 0 0.100038 1.142378 2.310898 10 1 0 0.189982 -1.353946 2.227747 11 1 0 0.926313 -2.436422 0.105525 12 1 0 2.034142 -1.055088 -1.653887 13 6 0 -2.403767 -0.037537 0.328764 14 6 0 -0.622981 -0.665783 -0.988512 15 6 0 -0.621243 0.732831 -0.917938 16 1 0 -2.234202 -0.081356 1.412615 17 1 0 -0.266973 -1.354160 -1.727974 18 1 0 -0.332234 1.470342 -1.645539 19 1 0 -3.450148 -0.039689 -0.001016 20 8 0 -1.733822 -1.171484 -0.289867 21 8 0 -1.767557 1.154426 -0.199648 22 1 0 3.007193 1.209055 -0.109598 23 1 0 3.098570 -1.058135 -0.249434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548330 1.0810439 0.9940094 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 382.1513676518 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003648 -0.000287 0.001263 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.609054841345E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9998 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 0.000113276 -0.000035528 0.000111016 2 6 -0.000460202 0.000362977 -0.001868149 3 6 -0.000421928 -0.001012785 0.001272439 4 6 -0.000305655 0.000818864 0.001066341 5 6 -0.001453812 0.000075880 -0.002416909 6 6 0.000182889 0.000006151 0.000124832 7 1 -0.000070518 -0.000012276 0.000007232 8 1 -0.000047534 -0.000010708 -0.000067304 9 1 0.000030791 0.000017912 0.000053655 10 1 -0.000011148 -0.000006479 0.000029843 11 1 0.000032070 -0.000034034 0.000039069 12 1 -0.000034840 0.000039528 -0.000068743 13 6 -0.000028965 0.000022782 0.000036415 14 6 0.001868613 -0.001956274 0.001428220 15 6 0.000612250 0.001776440 0.000665433 16 1 -0.000015693 0.000002554 -0.000008638 17 1 -0.000009491 -0.000066023 -0.000201322 18 1 0.000103877 -0.000024588 -0.000240911 19 1 -0.000001184 -0.000001070 -0.000012467 20 8 -0.000036830 0.000033920 0.000022248 21 8 -0.000087606 0.000013546 0.000100516 22 1 0.000035852 0.000013959 -0.000080047 23 1 0.000005788 -0.000024749 0.000007231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416909 RMS 0.000660492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421778 RMS 0.000226526 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 --- -0.02898 0.00097 0.00301 0.00519 0.00727 Eigenvalues --- 0.00897 0.00967 0.01188 0.01364 0.01518 Eigenvalues --- 0.01598 0.01796 0.02056 0.02122 0.02392 Eigenvalues --- 0.02545 0.02570 0.02744 0.02855 0.03333 Eigenvalues --- 0.04200 0.04499 0.04917 0.05139 0.05185 Eigenvalues --- 0.05574 0.05689 0.06514 0.06683 0.07106 Eigenvalues --- 0.07462 0.08540 0.08927 0.09823 0.10152 Eigenvalues --- 0.10368 0.10635 0.12433 0.19101 0.21165 Eigenvalues --- 0.22057 0.22694 0.23456 0.23925 0.24807 Eigenvalues --- 0.25123 0.25150 0.26313 0.26575 0.26856 Eigenvalues --- 0.27589 0.28133 0.29491 0.30606 0.32050 Eigenvalues --- 0.32469 0.35190 0.35748 0.42044 0.53062 Eigenvalues --- 0.53471 0.594801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D87 D96 D81 R8 1 0.59863 -0.23218 0.20894 -0.20799 0.16790 D84 A51 D23 R16 D85 1 -0.14770 0.14698 0.14667 -0.14468 0.13886 RFO step: Lambda0=4.285761252D-05 Lambda=-2.05113811D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382125 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X15 -1.20007 0.00000 0.00000 0.00000 0.00000 -1.20007 Y15 1.30425 0.00000 0.00000 0.00000 0.00000 1.30425 Z15 -1.83238 0.00000 0.00000 0.00000 0.00000 -1.83238 R1 2.85827 0.00009 0.00000 -0.00069 -0.00069 2.85759 R2 2.91503 0.00014 0.00000 0.00001 0.00000 2.91504 R3 2.08871 -0.00001 0.00000 0.00023 0.00023 2.08894 R4 2.09981 0.00001 0.00000 -0.00003 -0.00003 2.09979 R5 2.63057 0.00142 0.00000 -0.00083 -0.00083 2.62974 R6 2.06125 0.00000 0.00000 -0.00041 -0.00041 2.06084 R7 3.92480 -0.00096 0.00000 0.01940 0.01940 3.94419 R8 4.42576 -0.00023 0.00000 0.00550 0.00550 4.43126 R9 2.65818 -0.00047 0.00000 0.00188 0.00188 2.66006 R10 2.05111 0.00004 0.00000 0.00008 0.00008 2.05118 R11 2.61871 0.00121 0.00000 -0.00021 -0.00021 2.61850 R12 2.05337 0.00003 0.00000 -0.00006 -0.00006 2.05331 R13 2.85036 0.00022 0.00000 -0.00008 -0.00009 2.85028 R14 2.05615 0.00003 0.00000 0.00006 0.00006 2.05621 R15 4.15739 -0.00123 0.00000 0.00000 0.00000 4.15740 R16 4.49822 -0.00055 0.00000 -0.00594 -0.00594 4.49228 R17 2.08962 0.00004 0.00000 0.00021 0.00021 2.08983 R18 2.10028 0.00002 0.00000 0.00007 0.00007 2.10035 R19 4.38729 -0.00017 0.00000 0.00037 0.00037 4.38765 R20 2.07475 -0.00001 0.00000 -0.00009 -0.00009 2.07466 R21 2.07326 0.00000 0.00000 0.00006 0.00006 2.07332 R22 2.74977 0.00024 0.00000 0.00001 0.00001 2.74978 R23 2.74157 0.00019 0.00000 0.00059 0.00059 2.74216 R24 2.64636 0.00117 0.00000 -0.00100 -0.00099 2.64537 R25 2.02422 0.00020 0.00000 0.00029 0.00029 2.02451 R26 2.65761 -0.00002 0.00000 0.00042 0.00042 2.65803 R27 2.03253 0.00025 0.00000 -0.00027 -0.00027 2.03226 R28 2.67763 0.00005 0.00000 -0.00130 -0.00130 2.67633 A1 1.96723 0.00009 0.00000 0.00082 0.00081 1.96804 A2 1.94077 -0.00004 0.00000 -0.00077 -0.00077 1.94000 A3 1.87709 -0.00001 0.00000 0.00059 0.00060 1.87768 A4 1.92781 -0.00004 0.00000 -0.00043 -0.00043 1.92738 A5 1.90575 -0.00002 0.00000 0.00014 0.00014 1.90589 A6 1.83975 0.00001 0.00000 -0.00039 -0.00039 1.83936 A7 2.08335 -0.00002 0.00000 0.00228 0.00226 2.08561 A8 2.01243 0.00006 0.00000 0.00085 0.00083 2.01326 A9 1.68502 0.00004 0.00000 -0.00390 -0.00390 1.68112 A10 1.50837 -0.00003 0.00000 -0.00353 -0.00352 1.50486 A11 2.08930 -0.00003 0.00000 0.00149 0.00147 2.09077 A12 1.72875 -0.00004 0.00000 -0.00286 -0.00286 1.72590 A13 2.19705 0.00006 0.00000 -0.00354 -0.00355 2.19350 A14 1.71284 -0.00001 0.00000 -0.00319 -0.00319 1.70965 A15 1.39033 -0.00002 0.00000 -0.00253 -0.00252 1.38781 A16 2.05692 -0.00010 0.00000 0.00060 0.00060 2.05752 A17 2.10946 0.00007 0.00000 0.00025 0.00024 2.10970 A18 2.10013 0.00004 0.00000 -0.00095 -0.00095 2.09918 A19 2.06354 -0.00001 0.00000 0.00005 0.00004 2.06359 A20 2.09577 0.00000 0.00000 -0.00077 -0.00076 2.09500 A21 2.10921 0.00001 0.00000 0.00038 0.00038 2.10959 A22 2.10242 -0.00002 0.00000 -0.00025 -0.00026 2.10216 A23 2.10123 -0.00006 0.00000 0.00011 0.00011 2.10134 A24 1.67882 0.00002 0.00000 0.00000 0.00001 1.67882 A25 2.13421 0.00014 0.00000 0.00067 0.00067 2.13488 A26 2.01777 0.00004 0.00000 0.00024 0.00024 2.01800 A27 1.64263 0.00008 0.00000 0.00101 0.00101 1.64364 A28 1.48164 0.00002 0.00000 0.00051 0.00051 1.48215 A29 1.71933 0.00001 0.00000 -0.00127 -0.00128 1.71806 A30 1.39753 -0.00005 0.00000 -0.00139 -0.00139 1.39614 A31 1.96942 0.00001 0.00000 0.00055 0.00054 1.96996 A32 1.92805 -0.00001 0.00000 -0.00041 -0.00041 1.92764 A33 1.90540 -0.00002 0.00000 0.00002 0.00002 1.90543 A34 1.93777 0.00000 0.00000 -0.00004 -0.00004 1.93774 A35 1.88018 0.00005 0.00000 -0.00053 -0.00053 1.87966 A36 1.83737 -0.00002 0.00000 0.00039 0.00039 1.83776 A37 1.70540 -0.00009 0.00000 -0.00234 -0.00234 1.70306 A38 2.03081 0.00000 0.00000 0.00007 0.00007 2.03088 A39 1.89388 -0.00002 0.00000 0.00016 0.00016 1.89404 A40 1.90141 -0.00002 0.00000 -0.00050 -0.00050 1.90091 A41 1.88577 -0.00008 0.00000 -0.00007 -0.00007 1.88570 A42 1.88639 -0.00009 0.00000 0.00000 0.00000 1.88639 A43 1.85825 0.00024 0.00000 0.00037 0.00037 1.85862 A44 1.86338 0.00006 0.00000 0.00308 0.00308 1.86645 A45 1.77932 -0.00004 0.00000 -0.00235 -0.00234 1.77698 A46 2.31339 -0.00018 0.00000 0.00050 0.00050 2.31389 A47 1.91248 -0.00011 0.00000 -0.00047 -0.00046 1.91202 A48 1.95452 0.00016 0.00000 0.00104 0.00104 1.95556 A49 1.90124 -0.00005 0.00000 -0.00356 -0.00356 1.89768 A50 1.78449 -0.00002 0.00000 -0.00181 -0.00181 1.78268 A51 2.27978 -0.00024 0.00000 0.00268 0.00264 2.28242 A52 1.89832 -0.00006 0.00000 0.00146 0.00145 1.89977 A53 1.93509 0.00019 0.00000 0.00349 0.00345 1.93855 A54 0.95751 0.00014 0.00000 0.00069 0.00069 0.95821 A55 1.79733 -0.00018 0.00000 0.00342 0.00342 1.80075 A56 1.86988 -0.00001 0.00000 0.00000 -0.00001 1.86988 A57 1.87020 -0.00005 0.00000 -0.00035 -0.00035 1.86985 D1 0.62715 0.00002 0.00000 -0.00950 -0.00950 0.61765 D2 -2.97671 0.00003 0.00000 0.00105 0.00105 -2.97566 D3 -1.19244 0.00005 0.00000 -0.00435 -0.00435 -1.19679 D4 -1.63642 -0.00003 0.00000 -0.00370 -0.00369 -1.64011 D5 2.80287 0.00001 0.00000 -0.01004 -0.01005 2.79282 D6 -0.80099 0.00001 0.00000 0.00051 0.00051 -0.80048 D7 0.98328 0.00003 0.00000 -0.00489 -0.00489 0.97839 D8 0.53930 -0.00004 0.00000 -0.00424 -0.00423 0.53507 D9 -1.47434 -0.00001 0.00000 -0.01057 -0.01058 -1.48492 D10 1.20498 0.00000 0.00000 -0.00003 -0.00002 1.20496 D11 2.98925 0.00002 0.00000 -0.00542 -0.00542 2.98383 D12 2.54527 -0.00005 0.00000 -0.00477 -0.00477 2.54051 D13 -0.04081 0.00004 0.00000 0.00794 0.00794 -0.03287 D14 2.13986 0.00003 0.00000 0.00799 0.00799 2.14785 D15 -2.13084 -0.00001 0.00000 0.00824 0.00824 -2.12260 D16 -2.22361 0.00006 0.00000 0.00867 0.00867 -2.21493 D17 -0.04293 0.00005 0.00000 0.00872 0.00872 -0.03422 D18 1.96955 0.00000 0.00000 0.00897 0.00897 1.97852 D19 2.04415 0.00008 0.00000 0.00931 0.00931 2.05345 D20 -2.05837 0.00007 0.00000 0.00935 0.00935 -2.04902 D21 -0.04588 0.00002 0.00000 0.00960 0.00960 -0.03627 D22 -0.64558 -0.00001 0.00000 0.00569 0.00569 -0.63989 D23 2.69060 -0.00002 0.00000 0.00638 0.00638 2.69699 D24 2.97875 -0.00004 0.00000 -0.00517 -0.00518 2.97357 D25 0.03175 -0.00005 0.00000 -0.00448 -0.00449 0.02726 D26 1.14914 0.00001 0.00000 -0.00002 -0.00002 1.14912 D27 -1.79786 0.00000 0.00000 0.00067 0.00067 -1.79719 D28 1.24959 -0.00002 0.00000 -0.00036 -0.00036 1.24923 D29 -1.69741 -0.00003 0.00000 0.00033 0.00033 -1.69708 D30 1.12750 -0.00008 0.00000 -0.00066 -0.00065 1.12685 D31 3.13445 -0.00019 0.00000 -0.00129 -0.00129 3.13316 D32 -0.98795 -0.00007 0.00000 -0.00137 -0.00136 -0.98931 D33 1.01900 -0.00017 0.00000 -0.00200 -0.00200 1.01700 D34 -3.11701 -0.00002 0.00000 -0.00127 -0.00127 -3.11827 D35 -1.11005 -0.00013 0.00000 -0.00190 -0.00191 -1.11196 D36 0.01986 -0.00002 0.00000 -0.00048 -0.00048 0.01938 D37 -2.94014 -0.00003 0.00000 0.00156 0.00156 -2.93858 D38 2.96794 0.00000 0.00000 -0.00103 -0.00103 2.96692 D39 0.00794 -0.00002 0.00000 0.00101 0.00101 0.00895 D40 0.59690 0.00006 0.00000 -0.00106 -0.00106 0.59584 D41 -2.93118 -0.00005 0.00000 -0.00072 -0.00072 -2.93190 D42 -1.12196 -0.00005 0.00000 -0.00220 -0.00220 -1.12416 D43 -1.22589 -0.00007 0.00000 -0.00208 -0.00208 -1.22797 D44 -2.72774 0.00007 0.00000 -0.00324 -0.00324 -2.73098 D45 0.02736 -0.00004 0.00000 -0.00290 -0.00290 0.02446 D46 1.83658 -0.00003 0.00000 -0.00438 -0.00438 1.83220 D47 1.73265 -0.00005 0.00000 -0.00426 -0.00426 1.72839 D48 -0.55491 -0.00011 0.00000 -0.00327 -0.00327 -0.55818 D49 -2.73028 -0.00010 0.00000 -0.00312 -0.00312 -2.73340 D50 1.54959 -0.00010 0.00000 -0.00326 -0.00326 1.54633 D51 2.95556 0.00001 0.00000 -0.00357 -0.00357 2.95198 D52 0.78018 0.00002 0.00000 -0.00342 -0.00342 0.77677 D53 -1.22313 0.00003 0.00000 -0.00356 -0.00356 -1.22669 D54 1.18440 -0.00004 0.00000 -0.00270 -0.00269 1.18170 D55 -0.99098 -0.00003 0.00000 -0.00254 -0.00254 -0.99351 D56 -2.99429 -0.00003 0.00000 -0.00269 -0.00269 -2.99697 D57 1.62177 0.00006 0.00000 -0.00222 -0.00222 1.61955 D58 -0.55360 0.00007 0.00000 -0.00206 -0.00206 -0.55566 D59 -2.55692 0.00008 0.00000 -0.00221 -0.00221 -2.55912 D60 1.00969 0.00007 0.00000 -0.00054 -0.00054 1.00915 D61 -0.99613 0.00019 0.00000 -0.00016 -0.00017 -0.99630 D62 -1.10682 0.00007 0.00000 -0.00046 -0.00046 -1.10728 D63 -3.11264 0.00019 0.00000 -0.00008 -0.00008 -3.11272 D64 3.13999 0.00001 0.00000 -0.00071 -0.00071 3.13928 D65 1.13417 0.00013 0.00000 -0.00033 -0.00033 1.13384 D66 2.43769 -0.00001 0.00000 0.00110 0.00110 2.43879 D67 0.28987 -0.00005 0.00000 0.00086 0.00086 0.29073 D68 -1.75465 -0.00009 0.00000 0.00047 0.00047 -1.75418 D69 -1.62598 -0.00014 0.00000 0.00068 0.00069 -1.62529 D70 0.57259 -0.00014 0.00000 0.00107 0.00106 0.57365 D71 2.60244 -0.00010 0.00000 0.00065 0.00065 2.60309 D72 -0.40268 0.00005 0.00000 -0.00105 -0.00105 -0.40373 D73 0.46334 -0.00018 0.00000 -0.00027 -0.00028 0.46306 D74 -1.89566 -0.00002 0.00000 -0.00354 -0.00354 -1.89920 D75 2.17135 0.00004 0.00000 -0.00369 -0.00369 2.16766 D76 0.14859 0.00006 0.00000 -0.00385 -0.00385 0.14475 D77 1.87171 0.00004 0.00000 0.00587 0.00587 1.87758 D78 -2.18987 -0.00003 0.00000 0.00562 0.00562 -2.18425 D79 -0.16753 -0.00005 0.00000 0.00574 0.00574 -0.16179 D80 -0.01400 0.00001 0.00000 0.00136 0.00135 -0.01265 D81 1.86021 0.00021 0.00000 -0.00994 -0.00995 1.85025 D82 -1.94593 0.00009 0.00000 0.00450 0.00450 -1.94143 D83 -1.76562 -0.00033 0.00000 0.00274 0.00274 -1.76288 D84 0.10859 -0.00012 0.00000 -0.00856 -0.00857 0.10002 D85 2.58564 -0.00024 0.00000 0.00588 0.00589 2.59152 D86 1.90009 -0.00006 0.00000 -0.00006 -0.00006 1.90003 D87 -2.50889 0.00014 0.00000 -0.01136 -0.01137 -2.52025 D88 -0.03184 0.00002 0.00000 0.00308 0.00309 -0.02875 D89 1.16503 0.00022 0.00000 0.00125 0.00125 1.16628 D90 -2.51000 -0.00011 0.00000 0.00376 0.00376 -2.50624 D91 1.89502 -0.00004 0.00000 0.00270 0.00270 1.89772 D92 -0.07439 -0.00004 0.00000 0.00052 0.00052 -0.07387 D93 -2.80708 0.00026 0.00000 -0.00160 -0.00160 -2.80868 D94 -1.88386 0.00009 0.00000 -0.00118 -0.00118 -1.88504 D95 0.12522 0.00000 0.00000 -0.00548 -0.00548 0.11974 D96 2.74210 -0.00025 0.00000 0.00576 0.00576 2.74786 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.016488 0.001800 NO RMS Displacement 0.003822 0.001200 NO Predicted change in Energy= 1.119193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045881 0.770656 -0.590057 2 6 0 0.926875 1.339588 0.253030 3 6 0 0.560381 0.694917 1.430584 4 6 0 0.594628 -0.712189 1.448982 5 6 0 1.012451 -1.372761 0.304822 6 6 0 2.076301 -0.771577 -0.579360 7 1 0 1.995244 1.148422 -1.627690 8 1 0 0.763468 2.412835 0.149396 9 1 0 0.089393 1.241478 2.241523 10 1 0 0.141269 -1.256510 2.272877 11 1 0 0.870776 -2.447115 0.206565 12 1 0 2.005489 -1.166514 -1.609897 13 6 0 -2.427317 0.000662 0.308907 14 6 0 -0.651208 -0.709590 -0.972847 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.262929 0.006211 1.394376 17 1 0 -0.299595 -1.436921 -1.676479 18 1 0 -0.329533 1.390755 -1.726229 19 1 0 -3.472240 -0.004684 -0.025539 20 8 0 -1.768459 -1.169057 -0.252382 21 8 0 -1.774533 1.159332 -0.271623 22 1 0 3.004008 1.157879 -0.181733 23 1 0 3.063520 -1.114585 -0.201096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512169 0.000000 3 C 2.509071 1.391600 0.000000 4 C 2.909063 2.398015 1.407643 0.000000 5 C 2.542248 2.714193 2.397291 1.385653 0.000000 6 C 1.542571 2.543830 2.913502 2.512579 1.508302 7 H 1.105420 2.171421 3.408451 3.858693 3.325185 8 H 2.210911 1.090551 2.152656 3.388688 3.796958 9 H 3.473812 2.159885 1.085440 2.167994 3.381877 10 H 3.991660 3.381817 2.166375 1.086565 2.155392 11 H 3.517034 3.787403 3.386286 2.151703 1.088100 12 H 2.189597 3.303704 3.846790 3.399071 2.166751 13 C 4.627152 3.611987 3.265959 3.307579 3.703825 14 C 3.100314 2.862211 3.035963 2.723485 2.200000 15 C 2.708869 2.087176 2.681461 3.054270 2.931603 16 H 4.805018 3.640799 2.906322 2.946984 3.717097 17 H 3.399260 3.596699 3.864988 3.330672 2.377212 18 H 2.705181 2.344919 3.352850 3.918980 3.682813 19 H 5.600848 4.608350 4.344165 4.383399 4.700344 20 O 4.292518 3.716661 3.424948 2.947465 2.843490 21 O 3.853314 2.757781 2.926604 3.475053 3.809340 22 H 1.111160 2.129910 2.963986 3.458539 3.256865 23 H 2.177387 3.285491 3.493191 2.996683 2.128260 6 7 8 9 10 6 C 0.000000 7 H 2.189056 0.000000 8 H 3.520668 2.504805 0.000000 9 H 3.994693 4.314133 2.490672 0.000000 10 H 3.480627 4.943213 4.284904 2.498723 0.000000 11 H 2.208708 4.190085 4.861471 4.284545 2.493866 12 H 1.105892 2.315028 4.177257 4.929836 4.308057 13 C 4.654884 4.962541 4.003140 3.407118 3.469192 14 C 2.756443 3.299203 3.606976 3.832405 3.385538 15 C 3.104915 2.749808 2.485089 3.337726 3.860868 16 H 4.830062 5.345051 4.062129 2.788720 2.854189 17 H 2.700228 3.457263 4.391418 4.761919 3.977980 18 H 3.432058 2.339450 2.399431 3.992598 4.818974 19 H 5.628601 5.812911 4.880187 4.402013 4.461752 20 O 3.879057 4.629001 4.404774 3.934699 3.167277 21 O 4.318800 4.006277 2.861813 3.129995 3.997633 22 H 2.177510 1.763090 2.589321 3.791324 4.477685 23 H 1.111458 2.880553 4.225610 4.512522 3.831480 11 12 13 14 15 11 H 0.000000 12 H 2.495405 0.000000 13 C 4.108468 4.969294 0.000000 14 C 2.593538 2.769955 2.302589 0.000000 15 C 3.673369 3.290848 2.307028 1.399869 0.000000 16 H 4.153289 5.349798 1.097861 2.951908 2.950670 17 H 2.436414 2.321845 3.245860 1.071326 2.266429 18 H 4.461578 3.464894 3.236484 2.254441 1.075428 19 H 4.988099 5.819412 1.097154 3.058187 3.069827 20 O 2.968102 4.010678 1.455123 1.406567 2.292568 21 O 4.498087 4.635634 1.451089 2.290512 1.416252 22 H 4.206831 2.905081 5.574869 4.180180 3.752640 23 H 2.598066 1.762625 5.626115 3.815603 4.186561 16 17 18 19 20 16 H 0.000000 17 H 3.920135 0.000000 18 H 3.923411 2.828272 0.000000 19 H 1.865130 3.852607 3.836170 0.000000 20 O 2.082683 2.063338 3.285631 2.076076 0.000000 21 O 2.084172 3.299939 2.063360 2.073091 2.328477 22 H 5.617035 4.458816 3.681330 6.581621 5.309997 23 H 5.672105 3.686624 4.485038 6.631656 4.832559 21 22 23 21 O 0.000000 22 H 4.779386 0.000000 23 H 5.346254 2.273325 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 2.056042 0.829005 -0.543492 2 6 0 0.932442 1.344281 0.327523 3 6 0 0.577093 0.641142 1.474639 4 6 0 0.628649 -0.764769 1.427568 5 6 0 1.051427 -1.366281 0.253057 6 6 0 2.105408 -0.711567 -0.604525 7 1 0 1.997948 1.253886 -1.562342 8 1 0 0.755598 2.419076 0.274217 9 1 0 0.101645 1.143588 2.311107 10 1 0 0.184248 -1.352328 2.226258 11 1 0 0.922675 -2.436585 0.105296 12 1 0 2.036640 -1.059076 -1.652144 13 6 0 -2.404908 -0.037222 0.328348 14 6 0 -0.623717 -0.665151 -0.988839 15 6 0 -0.624725 0.733056 -0.920652 16 1 0 -2.237644 -0.080043 1.412546 17 1 0 -0.265126 -1.354618 -1.726258 18 1 0 -0.329887 1.471730 -1.644514 19 1 0 -3.450594 -0.039971 -0.003737 20 8 0 -1.733281 -1.171371 -0.288097 21 8 0 -1.767971 1.155147 -0.199126 22 1 0 3.010455 1.208685 -0.119681 23 1 0 3.097788 -1.059518 -0.244731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535179 1.0802389 0.9932950 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 382.0804530760 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 -0.000083 0.000281 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.608352115279E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9998 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 -0.000063337 -0.000012357 0.000031290 2 6 0.000327485 0.000142793 0.000203540 3 6 -0.000063574 0.000127810 -0.000062928 4 6 -0.000012299 -0.000133525 0.000025895 5 6 -0.000630822 0.000270337 -0.000526874 6 6 0.000009018 0.000001364 0.000008174 7 1 -0.000017277 -0.000008634 -0.000002634 8 1 -0.000011920 -0.000038837 -0.000019396 9 1 -0.000006349 0.000006874 0.000001436 10 1 -0.000006491 -0.000001608 0.000001100 11 1 0.000007318 -0.000008643 0.000017315 12 1 -0.000005495 0.000046958 -0.000017917 13 6 0.000012793 -0.000023542 -0.000004024 14 6 0.000734484 -0.000223257 0.000524546 15 6 -0.000351099 -0.000079504 -0.000219842 16 1 0.000004688 0.000003017 -0.000004091 17 1 -0.000027675 -0.000031733 -0.000028028 18 1 0.000060809 -0.000013426 0.000076632 19 1 -0.000001405 -0.000001910 0.000003433 20 8 -0.000036161 0.000010863 0.000029325 21 8 0.000087727 -0.000022062 -0.000017975 22 1 -0.000000842 0.000014389 -0.000017230 23 1 -0.000009576 -0.000025366 -0.000001748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734484 RMS 0.000171904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414335 RMS 0.000048599 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 --- -0.03299 0.00175 0.00296 0.00525 0.00722 Eigenvalues --- 0.00897 0.00950 0.01190 0.01302 0.01518 Eigenvalues --- 0.01571 0.01795 0.02047 0.02127 0.02385 Eigenvalues --- 0.02545 0.02570 0.02744 0.02858 0.03331 Eigenvalues --- 0.04173 0.04494 0.04913 0.05139 0.05191 Eigenvalues --- 0.05590 0.05689 0.06514 0.06693 0.07108 Eigenvalues --- 0.07462 0.08540 0.08929 0.09825 0.10155 Eigenvalues --- 0.10369 0.10638 0.12436 0.19110 0.21173 Eigenvalues --- 0.22060 0.22699 0.23456 0.23926 0.24809 Eigenvalues --- 0.25123 0.25150 0.26312 0.26576 0.26856 Eigenvalues --- 0.27589 0.28134 0.29491 0.30607 0.32044 Eigenvalues --- 0.32471 0.35224 0.35756 0.42039 0.53062 Eigenvalues --- 0.53473 0.595841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D87 D81 D96 R8 1 0.60192 -0.23618 -0.21216 0.20758 0.17127 D84 D23 A51 D1 D9 1 -0.16580 0.14443 0.14083 -0.14063 -0.12840 RFO step: Lambda0=1.620662941D-06 Lambda=-1.00607195D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130431 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X15 -1.20007 0.00000 0.00000 0.00000 0.00000 -1.20007 Y15 1.30425 0.00000 0.00000 0.00000 0.00000 1.30425 Z15 -1.83238 0.00000 0.00000 0.00000 0.00000 -1.83238 R1 2.85759 -0.00008 0.00000 -0.00011 -0.00011 2.85748 R2 2.91504 -0.00001 0.00000 -0.00005 -0.00005 2.91498 R3 2.08894 0.00000 0.00000 0.00009 0.00009 2.08903 R4 2.09979 0.00000 0.00000 -0.00006 -0.00006 2.09972 R5 2.62974 -0.00006 0.00000 0.00073 0.00073 2.63048 R6 2.06084 -0.00003 0.00000 -0.00010 -0.00010 2.06074 R7 3.94419 0.00006 0.00000 -0.00322 -0.00322 3.94097 R8 4.43126 0.00000 0.00000 -0.00137 -0.00137 4.42989 R9 2.66006 0.00010 0.00000 -0.00042 -0.00042 2.65964 R10 2.05118 0.00001 0.00000 -0.00002 -0.00002 2.05116 R11 2.61850 0.00002 0.00000 0.00063 0.00063 2.61913 R12 2.05331 0.00000 0.00000 -0.00002 -0.00002 2.05330 R13 2.85028 0.00005 0.00000 -0.00005 -0.00005 2.85022 R14 2.05621 0.00001 0.00000 -0.00001 -0.00001 2.05620 R15 4.15740 -0.00041 0.00000 0.00000 0.00000 4.15740 R16 4.49228 -0.00020 0.00000 0.00328 0.00328 4.49556 R17 2.08983 0.00000 0.00000 0.00006 0.00005 2.08989 R18 2.10035 0.00000 0.00000 -0.00008 -0.00008 2.10027 R19 4.38765 -0.00006 0.00000 0.00256 0.00256 4.39021 R20 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 R21 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R22 2.74978 -0.00002 0.00000 -0.00013 -0.00013 2.74965 R23 2.74216 0.00002 0.00000 0.00002 0.00002 2.74218 R24 2.64537 0.00000 0.00000 0.00077 0.00077 2.64614 R25 2.02451 0.00002 0.00000 0.00012 0.00012 2.02463 R26 2.65803 0.00002 0.00000 0.00010 0.00010 2.65813 R27 2.03226 -0.00001 0.00000 0.00001 0.00001 2.03227 R28 2.67633 -0.00009 0.00000 -0.00020 -0.00020 2.67613 A1 1.96804 0.00002 0.00000 -0.00002 -0.00002 1.96802 A2 1.94000 0.00003 0.00000 -0.00027 -0.00027 1.93973 A3 1.87768 -0.00004 0.00000 0.00035 0.00035 1.87803 A4 1.92738 -0.00004 0.00000 -0.00029 -0.00029 1.92709 A5 1.90589 0.00003 0.00000 0.00035 0.00035 1.90624 A6 1.83936 0.00000 0.00000 -0.00007 -0.00007 1.83929 A7 2.08561 0.00006 0.00000 -0.00031 -0.00031 2.08530 A8 2.01326 -0.00001 0.00000 0.00010 0.00010 2.01335 A9 1.68112 -0.00004 0.00000 0.00055 0.00055 1.68167 A10 1.50486 -0.00002 0.00000 -0.00023 -0.00023 1.50463 A11 2.09077 -0.00002 0.00000 -0.00017 -0.00017 2.09060 A12 1.72590 -0.00007 0.00000 0.00044 0.00044 1.72634 A13 2.19350 -0.00008 0.00000 0.00076 0.00076 2.19426 A14 1.70965 0.00005 0.00000 -0.00016 -0.00016 1.70948 A15 1.38781 0.00003 0.00000 0.00034 0.00034 1.38815 A16 2.05752 -0.00003 0.00000 -0.00007 -0.00007 2.05745 A17 2.10970 0.00002 0.00000 -0.00018 -0.00018 2.10952 A18 2.09918 0.00001 0.00000 0.00039 0.00039 2.09957 A19 2.06359 -0.00001 0.00000 -0.00010 -0.00010 2.06348 A20 2.09500 0.00001 0.00000 0.00030 0.00030 2.09530 A21 2.10959 0.00000 0.00000 -0.00015 -0.00015 2.10944 A22 2.10216 -0.00002 0.00000 0.00015 0.00015 2.10231 A23 2.10134 0.00000 0.00000 -0.00034 -0.00034 2.10100 A24 1.67882 0.00002 0.00000 -0.00029 -0.00029 1.67853 A25 2.13488 0.00005 0.00000 -0.00073 -0.00073 2.13415 A26 2.01800 0.00001 0.00000 0.00002 0.00002 2.01802 A27 1.64364 0.00004 0.00000 -0.00009 -0.00009 1.64355 A28 1.48215 0.00002 0.00000 0.00067 0.00067 1.48281 A29 1.71806 -0.00003 0.00000 0.00089 0.00089 1.71895 A30 1.39614 -0.00003 0.00000 0.00057 0.00057 1.39670 A31 1.96996 -0.00001 0.00000 -0.00004 -0.00004 1.96992 A32 1.92764 0.00001 0.00000 -0.00067 -0.00067 1.92697 A33 1.90543 -0.00001 0.00000 0.00047 0.00047 1.90590 A34 1.93774 0.00000 0.00000 0.00005 0.00005 1.93779 A35 1.87966 0.00003 0.00000 0.00013 0.00013 1.87978 A36 1.83776 -0.00002 0.00000 0.00011 0.00011 1.83787 A37 1.70306 -0.00002 0.00000 0.00112 0.00112 1.70418 A38 2.03088 0.00000 0.00000 -0.00002 -0.00002 2.03086 A39 1.89404 0.00000 0.00000 0.00004 0.00004 1.89408 A40 1.90091 0.00000 0.00000 -0.00001 -0.00001 1.90090 A41 1.88570 0.00000 0.00000 0.00004 0.00004 1.88575 A42 1.88639 0.00000 0.00000 -0.00004 -0.00004 1.88635 A43 1.85862 0.00001 0.00000 -0.00002 -0.00002 1.85860 A44 1.86645 0.00002 0.00000 -0.00045 -0.00045 1.86600 A45 1.77698 -0.00003 0.00000 0.00087 0.00087 1.77784 A46 2.31389 -0.00006 0.00000 -0.00022 -0.00022 2.31367 A47 1.91202 0.00000 0.00000 -0.00030 -0.00030 1.91171 A48 1.95556 0.00002 0.00000 -0.00049 -0.00049 1.95507 A49 1.89768 0.00001 0.00000 0.00043 0.00043 1.89811 A50 1.78268 -0.00005 0.00000 -0.00053 -0.00053 1.78215 A51 2.28242 0.00004 0.00000 -0.00082 -0.00082 2.28160 A52 1.89977 0.00001 0.00000 -0.00004 -0.00004 1.89973 A53 1.93855 -0.00002 0.00000 0.00036 0.00036 1.93891 A54 0.95821 0.00004 0.00000 -0.00067 -0.00067 0.95754 A55 1.80075 -0.00005 0.00000 -0.00290 -0.00290 1.79785 A56 1.86988 -0.00003 0.00000 0.00014 0.00014 1.87002 A57 1.86985 0.00000 0.00000 0.00004 0.00004 1.86989 D1 0.61765 -0.00003 0.00000 0.00177 0.00177 0.61942 D2 -2.97566 0.00003 0.00000 0.00088 0.00088 -2.97478 D3 -1.19679 0.00006 0.00000 0.00099 0.00099 -1.19580 D4 -1.64011 0.00005 0.00000 0.00112 0.00112 -1.63899 D5 2.79282 -0.00005 0.00000 0.00115 0.00115 2.79397 D6 -0.80048 0.00001 0.00000 0.00025 0.00025 -0.80023 D7 0.97839 0.00004 0.00000 0.00037 0.00037 0.97876 D8 0.53507 0.00003 0.00000 0.00050 0.00050 0.53557 D9 -1.48492 -0.00005 0.00000 0.00112 0.00112 -1.48380 D10 1.20496 0.00001 0.00000 0.00022 0.00022 1.20518 D11 2.98383 0.00004 0.00000 0.00034 0.00034 2.98417 D12 2.54051 0.00003 0.00000 0.00047 0.00047 2.54097 D13 -0.03287 0.00005 0.00000 -0.00205 -0.00205 -0.03492 D14 2.14785 0.00005 0.00000 -0.00254 -0.00254 2.14531 D15 -2.12260 0.00003 0.00000 -0.00251 -0.00251 -2.12511 D16 -2.21493 0.00003 0.00000 -0.00145 -0.00145 -2.21638 D17 -0.03422 0.00003 0.00000 -0.00193 -0.00193 -0.03615 D18 1.97852 0.00001 0.00000 -0.00190 -0.00190 1.97662 D19 2.05345 0.00003 0.00000 -0.00139 -0.00139 2.05206 D20 -2.04902 0.00003 0.00000 -0.00188 -0.00188 -2.05089 D21 -0.03627 0.00001 0.00000 -0.00185 -0.00185 -0.03812 D22 -0.63989 0.00002 0.00000 -0.00030 -0.00030 -0.64019 D23 2.69699 0.00003 0.00000 -0.00113 -0.00113 2.69586 D24 2.97357 -0.00004 0.00000 0.00057 0.00057 2.97414 D25 0.02726 -0.00004 0.00000 -0.00026 -0.00026 0.02700 D26 1.14912 -0.00005 0.00000 0.00054 0.00054 1.14966 D27 -1.79719 -0.00004 0.00000 -0.00029 -0.00029 -1.79748 D28 1.24923 0.00000 0.00000 -0.00029 -0.00029 1.24893 D29 -1.69708 0.00000 0.00000 -0.00112 -0.00112 -1.69821 D30 1.12685 -0.00001 0.00000 0.00117 0.00117 1.12802 D31 3.13316 -0.00001 0.00000 0.00104 0.00104 3.13420 D32 -0.98931 -0.00005 0.00000 0.00125 0.00125 -0.98805 D33 1.01700 -0.00005 0.00000 0.00112 0.00112 1.01812 D34 -3.11827 -0.00002 0.00000 0.00136 0.00136 -3.11692 D35 -1.11196 -0.00002 0.00000 0.00122 0.00122 -1.11074 D36 0.01938 -0.00002 0.00000 -0.00070 -0.00070 0.01868 D37 -2.93858 -0.00004 0.00000 -0.00098 -0.00098 -2.93956 D38 2.96692 -0.00003 0.00000 0.00006 0.00006 2.96698 D39 0.00895 -0.00004 0.00000 -0.00022 -0.00022 0.00873 D40 0.59584 0.00000 0.00000 0.00031 0.00031 0.59615 D41 -2.93190 -0.00003 0.00000 -0.00022 -0.00022 -2.93212 D42 -1.12416 -0.00005 0.00000 0.00057 0.00057 -1.12360 D43 -1.22797 -0.00005 0.00000 -0.00019 -0.00019 -1.22816 D44 -2.73098 0.00002 0.00000 0.00065 0.00065 -2.73033 D45 0.02446 -0.00002 0.00000 0.00011 0.00011 0.02457 D46 1.83220 -0.00004 0.00000 0.00090 0.00090 1.83310 D47 1.72839 -0.00004 0.00000 0.00015 0.00015 1.72854 D48 -0.55818 -0.00002 0.00000 0.00114 0.00114 -0.55704 D49 -2.73340 -0.00003 0.00000 0.00203 0.00203 -2.73137 D50 1.54633 -0.00003 0.00000 0.00179 0.00179 1.54812 D51 2.95198 0.00002 0.00000 0.00173 0.00173 2.95371 D52 0.77677 0.00001 0.00000 0.00262 0.00262 0.77938 D53 -1.22669 0.00001 0.00000 0.00238 0.00238 -1.22431 D54 1.18170 0.00002 0.00000 0.00077 0.00077 1.18247 D55 -0.99351 0.00002 0.00000 0.00165 0.00166 -0.99186 D56 -2.99697 0.00002 0.00000 0.00142 0.00142 -2.99555 D57 1.61955 0.00005 0.00000 0.00075 0.00075 1.62030 D58 -0.55566 0.00004 0.00000 0.00163 0.00163 -0.55403 D59 -2.55912 0.00004 0.00000 0.00140 0.00140 -2.55772 D60 1.00915 0.00000 0.00000 0.00135 0.00135 1.01050 D61 -0.99630 0.00001 0.00000 0.00148 0.00148 -0.99482 D62 -1.10728 0.00001 0.00000 0.00126 0.00126 -1.10602 D63 -3.11272 0.00002 0.00000 0.00139 0.00139 -3.11133 D64 3.13928 0.00000 0.00000 0.00112 0.00112 3.14040 D65 1.13384 0.00000 0.00000 0.00125 0.00125 1.13509 D66 2.43879 -0.00002 0.00000 -0.00040 -0.00040 2.43839 D67 0.29073 -0.00002 0.00000 -0.00082 -0.00082 0.28991 D68 -1.75418 -0.00003 0.00000 -0.00057 -0.00057 -1.75474 D69 -1.62529 -0.00006 0.00000 -0.00095 -0.00095 -1.62624 D70 0.57365 -0.00007 0.00000 -0.00147 -0.00147 0.57218 D71 2.60309 -0.00004 0.00000 -0.00124 -0.00124 2.60185 D72 -0.40373 0.00003 0.00000 0.00110 0.00110 -0.40263 D73 0.46306 -0.00005 0.00000 0.00153 0.00153 0.46459 D74 -1.89920 0.00001 0.00000 0.00077 0.00077 -1.89844 D75 2.16766 0.00001 0.00000 0.00074 0.00074 2.16840 D76 0.14475 0.00001 0.00000 0.00077 0.00077 0.14551 D77 1.87758 0.00000 0.00000 -0.00103 -0.00103 1.87655 D78 -2.18425 0.00000 0.00000 -0.00108 -0.00108 -2.18533 D79 -0.16179 0.00000 0.00000 -0.00106 -0.00106 -0.16286 D80 -0.01265 0.00001 0.00000 -0.00157 -0.00157 -0.01422 D81 1.85025 0.00000 0.00000 -0.00045 -0.00045 1.84981 D82 -1.94143 0.00006 0.00000 -0.00114 -0.00114 -1.94257 D83 -1.76288 -0.00010 0.00000 -0.00351 -0.00351 -1.76639 D84 0.10002 -0.00011 0.00000 -0.00238 -0.00238 0.09764 D85 2.59152 -0.00006 0.00000 -0.00307 -0.00307 2.58845 D86 1.90003 -0.00002 0.00000 -0.00093 -0.00093 1.89911 D87 -2.52025 -0.00002 0.00000 0.00020 0.00020 -2.52006 D88 -0.02875 0.00003 0.00000 -0.00049 -0.00049 -0.02924 D89 1.16628 0.00009 0.00000 0.00050 0.00050 1.16678 D90 -2.50624 -0.00001 0.00000 -0.00208 -0.00208 -2.50832 D91 1.89772 -0.00002 0.00000 -0.00039 -0.00039 1.89733 D92 -0.07387 -0.00003 0.00000 -0.00018 -0.00018 -0.07405 D93 -2.80868 0.00007 0.00000 0.00176 0.00176 -2.80692 D94 -1.88504 -0.00001 0.00000 0.00075 0.00075 -1.88429 D95 0.11974 -0.00002 0.00000 0.00096 0.00096 0.12070 D96 2.74786 0.00004 0.00000 -0.00003 -0.00003 2.74783 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005997 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy= 3.086165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044964 0.771499 -0.589628 2 6 0 0.924943 1.339504 0.252632 3 6 0 0.558800 0.694452 1.430545 4 6 0 0.594531 -0.712392 1.449064 5 6 0 1.012578 -1.372672 0.304413 6 6 0 2.075569 -0.770712 -0.580226 7 1 0 1.994850 1.149852 -1.627122 8 1 0 0.760869 2.412613 0.149184 9 1 0 0.087806 1.240960 2.241499 10 1 0 0.142492 -1.257381 2.273233 11 1 0 0.872049 -2.447215 0.206658 12 1 0 2.003340 -1.164137 -1.611274 13 6 0 -2.427253 0.002338 0.309822 14 6 0 -0.652057 -0.709987 -0.972237 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.261893 0.008619 1.395140 17 1 0 -0.302769 -1.437678 -1.676752 18 1 0 -0.329243 1.389578 -1.727206 19 1 0 -3.472481 -0.002632 -0.023669 20 8 0 -1.769567 -1.168085 -0.251194 21 8 0 -1.774356 1.160231 -0.272157 22 1 0 3.002686 1.158842 -0.180564 23 1 0 3.063147 -1.114405 -0.203647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512111 0.000000 3 C 2.509127 1.391989 0.000000 4 C 2.908944 2.398103 1.407420 0.000000 5 C 2.542164 2.714086 2.397309 1.385986 0.000000 6 C 1.542543 2.543738 2.913845 2.512944 1.508274 7 H 1.105467 2.171209 3.408660 3.858985 3.325480 8 H 2.210882 1.090497 2.152858 3.388660 3.796820 9 H 3.473635 2.160116 1.085428 2.168020 3.382097 10 H 3.991456 3.382140 2.166353 1.086557 2.155595 11 H 3.517090 3.787368 3.386162 2.151789 1.088093 12 H 2.189105 3.302319 3.846260 3.399189 2.166784 13 C 4.626158 3.609501 3.263672 3.307550 3.704473 14 C 3.100824 2.861407 3.035126 2.723359 2.200000 15 C 2.708046 2.085471 2.680721 3.054389 2.931434 16 H 4.803156 3.637651 2.903090 2.946510 3.717501 17 H 3.402081 3.597575 3.865692 3.331953 2.378945 18 H 2.704249 2.344195 3.353091 3.919225 3.682117 19 H 5.600160 4.605976 4.341877 4.383296 4.701107 20 O 4.292688 3.715135 3.423242 2.947455 2.844449 21 O 3.852156 2.755678 2.925707 3.475765 3.809861 22 H 1.111125 2.130098 2.963767 3.457805 3.256424 23 H 2.177685 3.286606 3.494897 2.997855 2.128300 6 7 8 9 10 6 C 0.000000 7 H 2.188852 0.000000 8 H 3.520516 2.504504 0.000000 9 H 3.995017 4.314087 2.490696 0.000000 10 H 3.480784 4.943558 4.285187 2.499141 0.000000 11 H 2.208689 4.190742 4.861439 4.284653 2.493730 12 H 1.105921 2.314059 4.175654 4.929262 4.308230 13 C 4.654588 4.962211 3.999919 3.404568 3.470658 14 C 2.756320 3.300605 3.606186 3.831670 3.385856 15 C 3.103760 2.749534 2.483378 3.337274 3.861852 16 H 4.829390 5.343814 4.058163 2.784973 2.855674 17 H 2.702536 3.460756 4.392051 4.762389 3.979088 18 H 3.430092 2.338567 2.399122 3.993325 4.820004 19 H 5.628548 5.813002 4.876940 4.399222 4.462979 20 O 3.879592 4.629994 4.402818 3.932793 3.168071 21 O 4.318029 4.005366 2.858908 3.129318 3.999771 22 H 2.177718 1.763049 2.589676 3.790734 4.476602 23 H 1.111417 2.880000 4.226681 4.514326 3.832179 11 12 13 14 15 11 H 0.000000 12 H 2.496194 0.000000 13 C 4.110517 4.968041 0.000000 14 C 2.594350 2.768710 2.302695 0.000000 15 C 3.674006 3.288051 2.306985 1.400275 0.000000 16 H 4.155142 5.348467 1.097861 2.951685 2.950154 17 H 2.438564 2.323198 3.245544 1.071391 2.266757 18 H 4.461380 3.460613 3.236597 2.254409 1.075433 19 H 4.990388 5.818436 1.097152 3.058582 3.070162 20 O 2.970511 4.010569 1.455054 1.406622 2.292699 21 O 4.499599 4.633240 1.451099 2.290717 1.416146 22 H 4.206329 2.905487 5.573349 4.180480 3.751725 23 H 2.597237 1.762691 5.626301 3.815367 4.185687 16 17 18 19 20 16 H 0.000000 17 H 3.920009 0.000000 18 H 3.923166 2.827830 0.000000 19 H 1.865119 3.852157 3.836696 0.000000 20 O 2.082651 2.063103 3.285542 2.076045 0.000000 21 O 2.084174 3.299635 2.063522 2.073071 2.328416 22 H 5.614415 4.461673 3.680637 6.580382 5.309800 23 H 5.672156 3.688351 4.483244 6.631958 4.833246 21 22 23 21 O 0.000000 22 H 4.777921 0.000000 23 H 5.346036 2.274168 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 2.055599 0.830791 -0.541544 2 6 0 0.930499 1.343795 0.328775 3 6 0 0.575397 0.638897 1.475359 4 6 0 0.629001 -0.766667 1.426932 5 6 0 1.052629 -1.366439 0.251445 6 6 0 2.105772 -0.709609 -0.605501 7 1 0 1.998198 1.257324 -1.559793 8 1 0 0.752588 2.418422 0.276737 9 1 0 0.099467 1.140209 2.312216 10 1 0 0.185892 -1.355917 2.225083 11 1 0 0.925496 -2.436833 0.102986 12 1 0 2.036055 -1.054509 -1.653949 13 6 0 -2.404331 -0.037294 0.328390 14 6 0 -0.623339 -0.665184 -0.989269 15 6 0 -0.624076 0.733385 -0.920179 16 1 0 -2.236454 -0.080459 1.412481 17 1 0 -0.266552 -1.354070 -1.728199 18 1 0 -0.328981 1.471823 -1.644185 19 1 0 -3.450212 -0.039772 -0.003077 20 8 0 -1.733215 -1.171252 -0.288800 21 8 0 -1.767566 1.155181 -0.199078 22 1 0 3.009317 1.210470 -0.116261 23 1 0 3.098531 -1.058157 -0.247461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535310 1.0805088 0.9935410 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 382.0946262515 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000545 0.000067 -0.000173 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.608312929904E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9998 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 0.000001634 0.000006236 -0.000004993 2 6 0.000002156 -0.000005261 0.000012067 3 6 0.000009251 -0.000014342 -0.000010256 4 6 0.000001343 0.000022647 -0.000004326 5 6 -0.000938375 0.000375589 -0.000709984 6 6 0.000001235 0.000004769 -0.000000991 7 1 0.000002545 0.000000787 0.000000106 8 1 0.000009195 0.000004382 0.000006945 9 1 -0.000000615 -0.000001301 -0.000000785 10 1 -0.000001714 0.000001153 -0.000002149 11 1 -0.000002996 -0.000000225 -0.000002048 12 1 0.000001042 -0.000007509 -0.000003131 13 6 -0.000000659 -0.000003668 -0.000003285 14 6 0.000907767 -0.000375483 0.000712739 15 6 0.000020708 -0.000007343 -0.000006780 16 1 -0.000001093 0.000000419 -0.000000046 17 1 0.000006997 0.000006993 0.000002090 18 1 -0.000010127 -0.000003360 0.000012614 19 1 0.000000834 -0.000000801 -0.000000584 20 8 -0.000000707 0.000001554 0.000008329 21 8 -0.000009404 -0.000006184 -0.000008298 22 1 -0.000000055 -0.000001432 0.000002001 23 1 0.000001038 0.000002378 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938375 RMS 0.000208562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626472 RMS 0.000064964 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 --- -0.03177 0.00162 0.00289 0.00526 0.00736 Eigenvalues --- 0.00896 0.00946 0.01191 0.01317 0.01519 Eigenvalues --- 0.01589 0.01795 0.02058 0.02146 0.02382 Eigenvalues --- 0.02546 0.02568 0.02745 0.02860 0.03330 Eigenvalues --- 0.04157 0.04493 0.04911 0.05138 0.05191 Eigenvalues --- 0.05596 0.05689 0.06514 0.06694 0.07108 Eigenvalues --- 0.07462 0.08540 0.08928 0.09824 0.10154 Eigenvalues --- 0.10369 0.10638 0.12436 0.19109 0.21173 Eigenvalues --- 0.22060 0.22698 0.23455 0.23926 0.24809 Eigenvalues --- 0.25123 0.25150 0.26313 0.26577 0.26856 Eigenvalues --- 0.27589 0.28134 0.29491 0.30607 0.32041 Eigenvalues --- 0.32471 0.35232 0.35768 0.42044 0.53062 Eigenvalues --- 0.53473 0.596111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D87 D81 D96 R8 1 0.59752 -0.23988 -0.21577 0.20737 0.17256 D84 D23 D1 A51 D9 1 -0.17163 0.14519 -0.14093 0.13876 -0.13024 RFO step: Lambda0=3.692235160D-09 Lambda=-3.87914860D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019810 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X15 -1.20007 0.00000 0.00000 0.00000 0.00000 -1.20007 Y15 1.30425 0.00000 0.00000 0.00000 0.00000 1.30425 Z15 -1.83238 0.00000 0.00000 0.00000 0.00000 -1.83238 R1 2.85748 -0.00003 0.00000 0.00001 0.00001 2.85749 R2 2.91498 -0.00002 0.00000 0.00001 0.00001 2.91499 R3 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08902 R4 2.09972 0.00000 0.00000 0.00001 0.00001 2.09973 R5 2.63048 -0.00006 0.00000 0.00000 0.00000 2.63048 R6 2.06074 0.00000 0.00000 0.00001 0.00001 2.06076 R7 3.94097 -0.00014 0.00000 -0.00009 -0.00009 3.94088 R8 4.42989 -0.00004 0.00000 -0.00021 -0.00021 4.42968 R9 2.65964 -0.00007 0.00000 -0.00008 -0.00008 2.65956 R10 2.05116 0.00000 0.00000 0.00001 0.00001 2.05117 R11 2.61913 0.00000 0.00000 0.00001 0.00001 2.61914 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.85022 0.00006 0.00000 0.00001 0.00001 2.85024 R14 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R15 4.15740 -0.00063 0.00000 0.00000 0.00000 4.15740 R16 4.49556 -0.00032 0.00000 -0.00003 -0.00003 4.49552 R17 2.08989 0.00000 0.00000 0.00002 0.00002 2.08990 R18 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 R19 4.39021 -0.00008 0.00000 -0.00017 -0.00017 4.39004 R20 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 R21 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R22 2.74965 0.00001 0.00000 -0.00001 -0.00001 2.74964 R23 2.74218 0.00001 0.00000 -0.00002 -0.00002 2.74216 R24 2.64614 0.00004 0.00000 0.00002 0.00002 2.64615 R25 2.02463 0.00002 0.00000 -0.00001 -0.00001 2.02462 R26 2.65813 0.00000 0.00000 -0.00003 -0.00003 2.65810 R27 2.03227 0.00004 0.00000 -0.00004 -0.00004 2.03223 R28 2.67613 0.00000 0.00000 0.00005 0.00005 2.67618 A1 1.96802 -0.00001 0.00000 -0.00001 -0.00001 1.96800 A2 1.93973 0.00004 0.00000 0.00004 0.00004 1.93976 A3 1.87803 -0.00003 0.00000 -0.00003 -0.00003 1.87800 A4 1.92709 -0.00002 0.00000 0.00004 0.00004 1.92712 A5 1.90624 0.00003 0.00000 -0.00004 -0.00004 1.90620 A6 1.83929 0.00000 0.00000 0.00001 0.00001 1.83930 A7 2.08530 0.00006 0.00000 0.00000 0.00000 2.08530 A8 2.01335 -0.00002 0.00000 -0.00006 -0.00006 2.01329 A9 1.68167 -0.00002 0.00000 0.00006 0.00006 1.68173 A10 1.50463 -0.00001 0.00000 0.00015 0.00015 1.50478 A11 2.09060 -0.00002 0.00000 -0.00005 -0.00005 2.09056 A12 1.72634 -0.00007 0.00000 -0.00008 -0.00008 1.72626 A13 2.19426 -0.00006 0.00000 -0.00009 -0.00009 2.19417 A14 1.70948 0.00006 0.00000 0.00028 0.00028 1.70977 A15 1.38815 0.00003 0.00000 0.00017 0.00017 1.38832 A16 2.05745 -0.00003 0.00000 0.00001 0.00001 2.05746 A17 2.10952 0.00002 0.00000 -0.00001 -0.00001 2.10951 A18 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A19 2.06348 0.00002 0.00000 0.00001 0.00001 2.06349 A20 2.09530 0.00000 0.00000 0.00001 0.00001 2.09531 A21 2.10944 -0.00002 0.00000 -0.00002 -0.00002 2.10942 A22 2.10231 -0.00002 0.00000 -0.00001 -0.00001 2.10230 A23 2.10100 0.00001 0.00000 0.00001 0.00001 2.10101 A24 1.67853 0.00002 0.00000 0.00001 0.00001 1.67854 A25 2.13415 0.00007 0.00000 0.00004 0.00004 2.13419 A26 2.01802 0.00000 0.00000 0.00001 0.00001 2.01803 A27 1.64355 0.00007 0.00000 0.00005 0.00005 1.64360 A28 1.48281 0.00003 0.00000 -0.00007 -0.00007 1.48274 A29 1.71895 -0.00004 0.00000 -0.00009 -0.00009 1.71886 A30 1.39670 -0.00005 0.00000 0.00001 0.00001 1.39671 A31 1.96992 -0.00003 0.00000 0.00000 0.00000 1.96992 A32 1.92697 0.00003 0.00000 0.00006 0.00006 1.92703 A33 1.90590 -0.00002 0.00000 -0.00003 -0.00003 1.90587 A34 1.93779 0.00000 0.00000 -0.00002 -0.00002 1.93777 A35 1.87978 0.00005 0.00000 0.00001 0.00001 1.87979 A36 1.83787 -0.00002 0.00000 -0.00002 -0.00002 1.83786 A37 1.70418 -0.00005 0.00000 -0.00003 -0.00003 1.70415 A38 2.03086 0.00000 0.00000 0.00000 0.00000 2.03086 A39 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89407 A40 1.90090 0.00001 0.00000 0.00002 0.00002 1.90092 A41 1.88575 -0.00001 0.00000 0.00000 0.00000 1.88575 A42 1.88635 -0.00001 0.00000 0.00000 0.00000 1.88635 A43 1.85860 0.00001 0.00000 0.00000 0.00000 1.85860 A44 1.86600 0.00002 0.00000 -0.00013 -0.00013 1.86588 A45 1.77784 -0.00004 0.00000 -0.00001 -0.00001 1.77783 A46 2.31367 -0.00008 0.00000 -0.00009 -0.00009 2.31358 A47 1.91171 0.00000 0.00000 0.00007 0.00007 1.91178 A48 1.95507 0.00003 0.00000 0.00010 0.00010 1.95517 A49 1.89811 0.00000 0.00000 0.00012 0.00012 1.89823 A50 1.78215 -0.00003 0.00000 0.00031 0.00031 1.78245 A51 2.28160 0.00002 0.00000 0.00004 0.00004 2.28164 A52 1.89973 0.00000 0.00000 -0.00009 -0.00009 1.89964 A53 1.93891 -0.00002 0.00000 -0.00016 -0.00016 1.93875 A54 0.95754 0.00006 0.00000 0.00002 0.00002 0.95756 A55 1.79785 -0.00006 0.00000 0.00024 0.00024 1.79809 A56 1.87002 0.00000 0.00000 -0.00001 -0.00001 1.87000 A57 1.86989 0.00000 0.00000 0.00004 0.00004 1.86993 D1 0.61942 -0.00001 0.00000 -0.00003 -0.00003 0.61939 D2 -2.97478 0.00001 0.00000 -0.00030 -0.00030 -2.97509 D3 -1.19580 0.00006 0.00000 0.00003 0.00003 -1.19576 D4 -1.63899 0.00004 0.00000 -0.00002 -0.00002 -1.63901 D5 2.79397 -0.00002 0.00000 0.00003 0.00003 2.79401 D6 -0.80023 0.00000 0.00000 -0.00024 -0.00024 -0.80046 D7 0.97876 0.00005 0.00000 0.00010 0.00010 0.97886 D8 0.53557 0.00003 0.00000 0.00005 0.00005 0.53561 D9 -1.48380 -0.00002 0.00000 0.00005 0.00005 -1.48375 D10 1.20518 0.00000 0.00000 -0.00022 -0.00022 1.20496 D11 2.98417 0.00005 0.00000 0.00011 0.00011 2.98428 D12 2.54097 0.00003 0.00000 0.00006 0.00006 2.54104 D13 -0.03492 0.00005 0.00000 0.00008 0.00008 -0.03484 D14 2.14531 0.00005 0.00000 0.00010 0.00010 2.14541 D15 -2.12511 0.00003 0.00000 0.00010 0.00010 -2.12501 D16 -2.21638 0.00003 0.00000 0.00002 0.00002 -2.21637 D17 -0.03615 0.00003 0.00000 0.00004 0.00004 -0.03612 D18 1.97662 0.00000 0.00000 0.00003 0.00003 1.97666 D19 2.05206 0.00003 0.00000 0.00001 0.00001 2.05207 D20 -2.05089 0.00003 0.00000 0.00003 0.00003 -2.05087 D21 -0.03812 0.00000 0.00000 0.00002 0.00002 -0.03810 D22 -0.64019 -0.00001 0.00000 -0.00007 -0.00007 -0.64026 D23 2.69586 0.00000 0.00000 -0.00005 -0.00005 2.69581 D24 2.97414 -0.00004 0.00000 0.00022 0.00022 2.97436 D25 0.02700 -0.00002 0.00000 0.00024 0.00024 0.02724 D26 1.14966 -0.00005 0.00000 -0.00005 -0.00005 1.14961 D27 -1.79748 -0.00004 0.00000 -0.00003 -0.00003 -1.79751 D28 1.24893 -0.00002 0.00000 0.00008 0.00008 1.24901 D29 -1.69821 0.00000 0.00000 0.00010 0.00010 -1.69811 D30 1.12802 0.00001 0.00000 -0.00018 -0.00018 1.12784 D31 3.13420 -0.00001 0.00000 -0.00009 -0.00009 3.13410 D32 -0.98805 -0.00003 0.00000 -0.00018 -0.00018 -0.98823 D33 1.01812 -0.00005 0.00000 -0.00008 -0.00008 1.01804 D34 -3.11692 -0.00001 0.00000 -0.00018 -0.00018 -3.11709 D35 -1.11074 -0.00002 0.00000 -0.00009 -0.00009 -1.11083 D36 0.01868 -0.00001 0.00000 0.00009 0.00009 0.01878 D37 -2.93956 -0.00003 0.00000 0.00010 0.00010 -2.93947 D38 2.96698 -0.00003 0.00000 0.00007 0.00007 2.96705 D39 0.00873 -0.00004 0.00000 0.00008 0.00008 0.00881 D40 0.59615 0.00002 0.00000 -0.00003 -0.00003 0.59612 D41 -2.93212 -0.00003 0.00000 0.00000 0.00000 -2.93212 D42 -1.12360 -0.00007 0.00000 -0.00010 -0.00010 -1.12369 D43 -1.22816 -0.00005 0.00000 0.00005 0.00005 -1.22811 D44 -2.73033 0.00004 0.00000 -0.00003 -0.00003 -2.73036 D45 0.02457 -0.00002 0.00000 0.00000 0.00000 0.02458 D46 1.83310 -0.00005 0.00000 -0.00010 -0.00010 1.83300 D47 1.72854 -0.00004 0.00000 0.00005 0.00005 1.72859 D48 -0.55704 -0.00004 0.00000 -0.00005 -0.00005 -0.55709 D49 -2.73137 -0.00005 0.00000 -0.00012 -0.00012 -2.73149 D50 1.54812 -0.00005 0.00000 -0.00009 -0.00009 1.54803 D51 2.95371 0.00002 0.00000 -0.00009 -0.00009 2.95363 D52 0.77938 0.00000 0.00000 -0.00016 -0.00016 0.77923 D53 -1.22431 0.00000 0.00000 -0.00013 -0.00013 -1.22444 D54 1.18247 0.00002 0.00000 -0.00001 -0.00001 1.18246 D55 -0.99186 0.00001 0.00000 -0.00008 -0.00008 -0.99194 D56 -2.99555 0.00001 0.00000 -0.00005 -0.00005 -2.99560 D57 1.62030 0.00006 0.00000 -0.00006 -0.00006 1.62025 D58 -0.55403 0.00004 0.00000 -0.00012 -0.00012 -0.55415 D59 -2.55772 0.00004 0.00000 -0.00010 -0.00010 -2.55782 D60 1.01050 -0.00001 0.00000 -0.00016 -0.00016 1.01034 D61 -0.99482 0.00000 0.00000 -0.00018 -0.00018 -0.99500 D62 -1.10602 0.00000 0.00000 -0.00016 -0.00016 -1.10617 D63 -3.11133 0.00001 0.00000 -0.00018 -0.00018 -3.11151 D64 3.14040 -0.00001 0.00000 -0.00016 -0.00016 3.14024 D65 1.13509 0.00000 0.00000 -0.00019 -0.00019 1.13490 D66 2.43839 -0.00001 0.00000 0.00002 0.00002 2.43841 D67 0.28991 -0.00003 0.00000 0.00007 0.00007 0.28998 D68 -1.75474 -0.00003 0.00000 0.00004 0.00004 -1.75470 D69 -1.62624 -0.00006 0.00000 0.00011 0.00011 -1.62613 D70 0.57218 -0.00008 0.00000 0.00014 0.00014 0.57232 D71 2.60185 -0.00004 0.00000 0.00013 0.00013 2.60198 D72 -0.40263 0.00003 0.00000 -0.00010 -0.00010 -0.40272 D73 0.46459 -0.00011 0.00000 -0.00032 -0.00032 0.46427 D74 -1.89844 0.00000 0.00000 -0.00011 -0.00011 -1.89855 D75 2.16840 0.00001 0.00000 -0.00011 -0.00011 2.16829 D76 0.14551 0.00002 0.00000 -0.00010 -0.00010 0.14541 D77 1.87655 0.00000 0.00000 -0.00003 -0.00003 1.87652 D78 -2.18533 0.00000 0.00000 -0.00003 -0.00003 -2.18536 D79 -0.16286 -0.00001 0.00000 -0.00003 -0.00003 -0.16289 D80 -0.01422 0.00001 0.00000 0.00020 0.00020 -0.01402 D81 1.84981 0.00007 0.00000 0.00027 0.00027 1.85007 D82 -1.94257 0.00005 0.00000 -0.00017 -0.00017 -1.94274 D83 -1.76639 -0.00014 0.00000 0.00039 0.00039 -1.76600 D84 0.09764 -0.00008 0.00000 0.00045 0.00045 0.09809 D85 2.58845 -0.00010 0.00000 0.00002 0.00002 2.58846 D86 1.89911 -0.00003 0.00000 0.00016 0.00016 1.89927 D87 -2.52006 0.00004 0.00000 0.00022 0.00022 -2.51983 D88 -0.02924 0.00001 0.00000 -0.00021 -0.00021 -0.02946 D89 1.16678 0.00012 0.00000 -0.00004 -0.00004 1.16674 D90 -2.50832 0.00000 0.00000 0.00018 0.00018 -2.50814 D91 1.89733 -0.00002 0.00000 0.00007 0.00007 1.89741 D92 -0.07405 -0.00002 0.00000 0.00019 0.00019 -0.07386 D93 -2.80692 0.00011 0.00000 0.00007 0.00007 -2.80684 D94 -1.88429 0.00001 0.00000 -0.00010 -0.00010 -1.88439 D95 0.12070 0.00000 0.00000 0.00015 0.00015 0.12085 D96 2.74783 -0.00001 0.00000 -0.00012 -0.00012 2.74770 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.692422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X15 R(15,-1) -0.6351 -DE/DX = 0.0 ! ! Y15 R(15,-2) 0.6902 -DE/DX = 0.0 ! ! Z15 R(15,-3) -0.9697 -DE/DX = 0.0 ! ! R1 R(1,2) 1.5121 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5425 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1055 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1111 -DE/DX = 0.0 ! ! R5 R(2,3) 1.392 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,15) 2.0855 -DE/DX = -0.0001 ! ! R8 R(2,18) 2.3442 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4074 -DE/DX = -0.0001 ! ! R10 R(3,9) 1.0854 -DE/DX = 0.0 ! ! R11 R(4,5) 1.386 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5083 -DE/DX = 0.0001 ! ! R14 R(5,11) 1.0881 -DE/DX = 0.0 ! ! R15 R(5,14) 2.2 -DE/DX = -0.0006 ! ! R16 R(5,17) 2.3789 -DE/DX = -0.0003 ! ! R17 R(6,12) 1.1059 -DE/DX = 0.0 ! ! R18 R(6,23) 1.1114 -DE/DX = 0.0 ! ! R19 R(12,17) 2.3232 -DE/DX = -0.0001 ! ! R20 R(13,16) 1.0979 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0972 -DE/DX = 0.0 ! ! R22 R(13,20) 1.4551 -DE/DX = 0.0 ! ! R23 R(13,21) 1.4511 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4003 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0714 -DE/DX = 0.0 ! ! R26 R(14,20) 1.4066 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0754 -DE/DX = 0.0 ! ! R28 R(15,21) 1.4161 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7591 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1382 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.6033 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.4141 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.2193 -DE/DX = 0.0 ! ! A6 A(7,1,22) 105.3834 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4791 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 115.3567 -DE/DX = 0.0 ! ! A9 A(1,2,15) 96.3526 -DE/DX = 0.0 ! ! A10 A(1,2,18) 86.2087 -DE/DX = 0.0 ! ! A11 A(3,2,8) 119.7828 -DE/DX = 0.0 ! ! A12 A(3,2,15) 98.9121 -DE/DX = -0.0001 ! ! A13 A(3,2,18) 125.722 -DE/DX = -0.0001 ! ! A14 A(8,2,15) 97.9463 -DE/DX = 0.0001 ! ! A15 A(8,2,18) 79.5349 -DE/DX = 0.0 ! ! A16 A(2,3,4) 117.8832 -DE/DX = 0.0 ! ! A17 A(2,3,9) 120.8667 -DE/DX = 0.0 ! ! A18 A(4,3,9) 120.2966 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.2288 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.0521 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.8621 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4535 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.3783 -DE/DX = 0.0 ! ! A24 A(4,5,14) 96.1727 -DE/DX = 0.0 ! ! A25 A(4,5,17) 122.2779 -DE/DX = 0.0001 ! ! A26 A(6,5,11) 115.624 -DE/DX = 0.0 ! ! A27 A(6,5,14) 94.1686 -DE/DX = 0.0001 ! ! A28 A(6,5,17) 84.9589 -DE/DX = 0.0 ! ! A29 A(11,5,14) 98.4885 -DE/DX = 0.0 ! ! A30 A(11,5,17) 80.0253 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.8681 -DE/DX = 0.0 ! ! A32 A(1,6,12) 110.4072 -DE/DX = 0.0 ! ! A33 A(1,6,23) 109.2 -DE/DX = 0.0 ! ! A34 A(5,6,12) 111.027 -DE/DX = 0.0 ! ! A35 A(5,6,23) 107.7037 -DE/DX = 0.0 ! ! A36 A(12,6,23) 105.3023 -DE/DX = 0.0 ! ! A37 A(6,12,17) 97.6426 -DE/DX = 0.0 ! ! A38 A(16,13,19) 116.3597 -DE/DX = 0.0 ! ! A39 A(16,13,20) 108.5227 -DE/DX = 0.0 ! ! A40 A(16,13,21) 108.9138 -DE/DX = 0.0 ! ! A41 A(19,13,20) 108.0453 -DE/DX = 0.0 ! ! A42 A(19,13,21) 108.0802 -DE/DX = 0.0 ! ! A43 A(20,13,21) 106.49 -DE/DX = 0.0 ! ! A44 A(5,14,15) 106.9142 -DE/DX = 0.0 ! ! A45 A(5,14,20) 101.8629 -DE/DX = 0.0 ! ! A46 A(15,14,17) 132.5633 -DE/DX = -0.0001 ! ! A47 A(15,14,20) 109.5331 -DE/DX = 0.0 ! ! A48 A(17,14,20) 112.0171 -DE/DX = 0.0 ! ! A49 A(2,15,14) 108.7535 -DE/DX = 0.0 ! ! A50 A(2,15,21) 102.1095 -DE/DX = 0.0 ! ! A51 A(14,15,18) 130.7262 -DE/DX = 0.0 ! ! A52 A(14,15,21) 108.8465 -DE/DX = 0.0 ! ! A53 A(18,15,21) 111.0913 -DE/DX = 0.0 ! ! A54 A(5,17,12) 54.863 -DE/DX = 0.0001 ! ! A55 A(12,17,14) 103.0094 -DE/DX = -0.0001 ! ! A56 A(13,20,14) 107.144 -DE/DX = 0.0 ! ! A57 A(13,21,15) 107.137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.49 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.4425 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -68.5142 -DE/DX = 0.0001 ! ! D4 D(6,1,2,18) -93.9073 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 160.0829 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -45.8496 -DE/DX = 0.0 ! ! D7 D(7,1,2,15) 56.0787 -DE/DX = 0.0001 ! ! D8 D(7,1,2,18) 30.6856 -DE/DX = 0.0 ! ! D9 D(22,1,2,3) -85.0156 -DE/DX = 0.0 ! ! D10 D(22,1,2,8) 69.0519 -DE/DX = 0.0 ! ! D11 D(22,1,2,15) 170.9802 -DE/DX = 0.0001 ! ! D12 D(22,1,2,18) 145.5871 -DE/DX = 0.0 ! ! D13 D(2,1,6,5) -2.001 -DE/DX = 0.0001 ! ! D14 D(2,1,6,12) 122.917 -DE/DX = 0.0001 ! ! D15 D(2,1,6,23) -121.7596 -DE/DX = 0.0 ! ! D16 D(7,1,6,5) -126.9893 -DE/DX = 0.0 ! ! D17 D(7,1,6,12) -2.0713 -DE/DX = 0.0 ! ! D18 D(7,1,6,23) 113.2521 -DE/DX = 0.0 ! ! D19 D(22,1,6,5) 117.5744 -DE/DX = 0.0 ! ! D20 D(22,1,6,12) -117.5076 -DE/DX = 0.0 ! ! D21 D(22,1,6,23) -2.1841 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -36.6799 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 154.4613 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) 170.4057 -DE/DX = 0.0 ! ! D25 D(8,2,3,9) 1.547 -DE/DX = 0.0 ! ! D26 D(15,2,3,4) 65.8706 -DE/DX = -0.0001 ! ! D27 D(15,2,3,9) -102.9881 -DE/DX = 0.0 ! ! D28 D(18,2,3,4) 71.5586 -DE/DX = 0.0 ! ! D29 D(18,2,3,9) -97.3001 -DE/DX = 0.0 ! ! D30 D(1,2,15,14) 64.6307 -DE/DX = 0.0 ! ! D31 D(1,2,15,21) 179.5762 -DE/DX = 0.0 ! ! D32 D(3,2,15,14) -56.6113 -DE/DX = 0.0 ! ! D33 D(3,2,15,21) 58.3341 -DE/DX = -0.0001 ! ! D34 D(8,2,15,14) -178.5861 -DE/DX = 0.0 ! ! D35 D(8,2,15,21) -63.6407 -DE/DX = 0.0 ! ! D36 D(2,3,4,5) 1.0705 -DE/DX = 0.0 ! ! D37 D(2,3,4,10) -168.4246 -DE/DX = 0.0 ! ! D38 D(9,3,4,5) 169.9953 -DE/DX = 0.0 ! ! D39 D(9,3,4,10) 0.5003 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 34.1572 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) -167.9984 -DE/DX = 0.0 ! ! D42 D(3,4,5,14) -64.3774 -DE/DX = -0.0001 ! ! D43 D(3,4,5,17) -70.3682 -DE/DX = -0.0001 ! ! D44 D(10,4,5,6) -156.4365 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 1.408 -DE/DX = 0.0 ! ! D46 D(10,4,5,14) 105.029 -DE/DX = -0.0001 ! ! D47 D(10,4,5,17) 99.0381 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -31.916 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -156.4961 -DE/DX = -0.0001 ! ! D50 D(4,5,6,23) 88.7008 -DE/DX = -0.0001 ! ! D51 D(11,5,6,1) 169.2353 -DE/DX = 0.0 ! ! D52 D(11,5,6,12) 44.6553 -DE/DX = 0.0 ! ! D53 D(11,5,6,23) -70.1478 -DE/DX = 0.0 ! ! D54 D(14,5,6,1) 67.7507 -DE/DX = 0.0 ! ! D55 D(14,5,6,12) -56.8293 -DE/DX = 0.0 ! ! D56 D(14,5,6,23) -171.6324 -DE/DX = 0.0 ! ! D57 D(17,5,6,1) 92.8366 -DE/DX = 0.0001 ! ! D58 D(17,5,6,12) -31.7435 -DE/DX = 0.0 ! ! D59 D(17,5,6,23) -146.5466 -DE/DX = 0.0 ! ! D60 D(4,5,14,15) 57.8971 -DE/DX = 0.0 ! ! D61 D(4,5,14,20) -56.9989 -DE/DX = 0.0 ! ! D62 D(6,5,14,15) -63.3701 -DE/DX = 0.0 ! ! D63 D(6,5,14,20) -178.2661 -DE/DX = 0.0 ! ! D64 D(11,5,14,15) 179.9317 -DE/DX = 0.0 ! ! D65 D(11,5,14,20) 65.0357 -DE/DX = 0.0 ! ! D66 D(4,5,17,12) 139.7096 -DE/DX = 0.0 ! ! D67 D(6,5,17,12) 16.6105 -DE/DX = 0.0 ! ! D68 D(11,5,17,12) -100.5394 -DE/DX = 0.0 ! ! D69 D(1,6,12,17) -93.1769 -DE/DX = -0.0001 ! ! D70 D(5,6,12,17) 32.7836 -DE/DX = -0.0001 ! ! D71 D(23,6,12,17) 149.0753 -DE/DX = 0.0 ! ! D72 D(6,12,17,5) -23.0689 -DE/DX = 0.0 ! ! D73 D(6,12,17,14) 26.6192 -DE/DX = -0.0001 ! ! D74 D(16,13,20,14) -108.7724 -DE/DX = 0.0 ! ! D75 D(19,13,20,14) 124.2402 -DE/DX = 0.0 ! ! D76 D(21,13,20,14) 8.3374 -DE/DX = 0.0 ! ! D77 D(16,13,21,15) 107.5185 -DE/DX = 0.0 ! ! D78 D(19,13,21,15) -125.2104 -DE/DX = 0.0 ! ! D79 D(20,13,21,15) -9.331 -DE/DX = 0.0 ! ! D80 D(5,14,15,2) -0.8147 -DE/DX = 0.0 ! ! D81 D(5,14,15,18) 105.9861 -DE/DX = 0.0001 ! ! D82 D(5,14,15,21) -111.3009 -DE/DX = 0.0001 ! ! D83 D(17,14,15,2) -101.2066 -DE/DX = -0.0001 ! ! D84 D(17,14,15,18) 5.5941 -DE/DX = -0.0001 ! ! D85 D(17,14,15,21) 148.3071 -DE/DX = -0.0001 ! ! D86 D(20,14,15,2) 108.8107 -DE/DX = 0.0 ! ! D87 D(20,14,15,18) -144.3886 -DE/DX = 0.0 ! ! D88 D(20,14,15,21) -1.6755 -DE/DX = 0.0 ! ! D89 D(15,14,17,12) 66.8517 -DE/DX = 0.0001 ! ! D90 D(20,14,17,12) -143.7162 -DE/DX = 0.0 ! ! D91 D(5,14,20,13) 108.7093 -DE/DX = 0.0 ! ! D92 D(15,14,20,13) -4.243 -DE/DX = 0.0 ! ! D93 D(17,14,20,13) -160.8246 -DE/DX = 0.0001 ! ! D94 D(2,15,21,13) -107.9617 -DE/DX = 0.0 ! ! D95 D(14,15,21,13) 6.9155 -DE/DX = 0.0 ! ! D96 D(18,15,21,13) 157.439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044964 0.771499 -0.589628 2 6 0 0.924943 1.339504 0.252632 3 6 0 0.558800 0.694452 1.430545 4 6 0 0.594531 -0.712392 1.449064 5 6 0 1.012578 -1.372672 0.304413 6 6 0 2.075569 -0.770712 -0.580226 7 1 0 1.994850 1.149852 -1.627122 8 1 0 0.760869 2.412613 0.149184 9 1 0 0.087806 1.240960 2.241499 10 1 0 0.142492 -1.257381 2.273233 11 1 0 0.872049 -2.447215 0.206658 12 1 0 2.003340 -1.164137 -1.611274 13 6 0 -2.427253 0.002338 0.309822 14 6 0 -0.652057 -0.709987 -0.972237 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.261893 0.008619 1.395140 17 1 0 -0.302769 -1.437678 -1.676752 18 1 0 -0.329243 1.389578 -1.727206 19 1 0 -3.472481 -0.002632 -0.023669 20 8 0 -1.769567 -1.168085 -0.251194 21 8 0 -1.774356 1.160231 -0.272157 22 1 0 3.002686 1.158842 -0.180564 23 1 0 3.063147 -1.114405 -0.203647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512111 0.000000 3 C 2.509127 1.391989 0.000000 4 C 2.908944 2.398103 1.407420 0.000000 5 C 2.542164 2.714086 2.397309 1.385986 0.000000 6 C 1.542543 2.543738 2.913845 2.512944 1.508274 7 H 1.105467 2.171209 3.408660 3.858985 3.325480 8 H 2.210882 1.090497 2.152858 3.388660 3.796820 9 H 3.473635 2.160116 1.085428 2.168020 3.382097 10 H 3.991456 3.382140 2.166353 1.086557 2.155595 11 H 3.517090 3.787368 3.386162 2.151789 1.088093 12 H 2.189105 3.302319 3.846260 3.399189 2.166784 13 C 4.626158 3.609501 3.263672 3.307550 3.704473 14 C 3.100824 2.861407 3.035126 2.723359 2.200000 15 C 2.708046 2.085471 2.680721 3.054389 2.931434 16 H 4.803156 3.637651 2.903090 2.946510 3.717501 17 H 3.402081 3.597575 3.865692 3.331953 2.378945 18 H 2.704249 2.344195 3.353091 3.919225 3.682117 19 H 5.600160 4.605976 4.341877 4.383296 4.701107 20 O 4.292688 3.715135 3.423242 2.947455 2.844449 21 O 3.852156 2.755678 2.925707 3.475765 3.809861 22 H 1.111125 2.130098 2.963767 3.457805 3.256424 23 H 2.177685 3.286606 3.494897 2.997855 2.128300 6 7 8 9 10 6 C 0.000000 7 H 2.188852 0.000000 8 H 3.520516 2.504504 0.000000 9 H 3.995017 4.314087 2.490696 0.000000 10 H 3.480784 4.943558 4.285187 2.499141 0.000000 11 H 2.208689 4.190742 4.861439 4.284653 2.493730 12 H 1.105921 2.314059 4.175654 4.929262 4.308230 13 C 4.654588 4.962211 3.999919 3.404568 3.470658 14 C 2.756320 3.300605 3.606186 3.831670 3.385856 15 C 3.103760 2.749534 2.483378 3.337274 3.861852 16 H 4.829390 5.343814 4.058163 2.784973 2.855674 17 H 2.702536 3.460756 4.392051 4.762389 3.979088 18 H 3.430092 2.338567 2.399122 3.993325 4.820004 19 H 5.628548 5.813002 4.876940 4.399222 4.462979 20 O 3.879592 4.629994 4.402818 3.932793 3.168071 21 O 4.318029 4.005366 2.858908 3.129318 3.999771 22 H 2.177718 1.763049 2.589676 3.790734 4.476602 23 H 1.111417 2.880000 4.226681 4.514326 3.832179 11 12 13 14 15 11 H 0.000000 12 H 2.496194 0.000000 13 C 4.110517 4.968041 0.000000 14 C 2.594350 2.768710 2.302695 0.000000 15 C 3.674006 3.288051 2.306985 1.400275 0.000000 16 H 4.155142 5.348467 1.097861 2.951685 2.950154 17 H 2.438564 2.323198 3.245544 1.071391 2.266757 18 H 4.461380 3.460613 3.236597 2.254409 1.075433 19 H 4.990388 5.818436 1.097152 3.058582 3.070162 20 O 2.970511 4.010569 1.455054 1.406622 2.292699 21 O 4.499599 4.633240 1.451099 2.290717 1.416146 22 H 4.206329 2.905487 5.573349 4.180480 3.751725 23 H 2.597237 1.762691 5.626301 3.815367 4.185687 16 17 18 19 20 16 H 0.000000 17 H 3.920009 0.000000 18 H 3.923166 2.827830 0.000000 19 H 1.865119 3.852157 3.836696 0.000000 20 O 2.082651 2.063103 3.285542 2.076045 0.000000 21 O 2.084174 3.299635 2.063522 2.073071 2.328416 22 H 5.614415 4.461673 3.680637 6.580382 5.309800 23 H 5.672156 3.688351 4.483244 6.631958 4.833246 21 22 23 21 O 0.000000 22 H 4.777921 0.000000 23 H 5.346036 2.274168 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 2.055599 0.830791 -0.541544 2 6 0 0.930499 1.343795 0.328775 3 6 0 0.575397 0.638897 1.475359 4 6 0 0.629001 -0.766667 1.426932 5 6 0 1.052629 -1.366439 0.251445 6 6 0 2.105772 -0.709609 -0.605501 7 1 0 1.998198 1.257324 -1.559793 8 1 0 0.752588 2.418422 0.276737 9 1 0 0.099467 1.140209 2.312216 10 1 0 0.185892 -1.355917 2.225083 11 1 0 0.925496 -2.436833 0.102986 12 1 0 2.036055 -1.054509 -1.653949 13 6 0 -2.404331 -0.037294 0.328390 14 6 0 -0.623339 -0.665184 -0.989269 15 6 0 -0.624076 0.733385 -0.920179 16 1 0 -2.236454 -0.080459 1.412481 17 1 0 -0.266552 -1.354070 -1.728199 18 1 0 -0.328981 1.471823 -1.644185 19 1 0 -3.450212 -0.039772 -0.003077 20 8 0 -1.733215 -1.171252 -0.288800 21 8 0 -1.767566 1.155181 -0.199078 22 1 0 3.009317 1.210470 -0.116261 23 1 0 3.098531 -1.058157 -0.247461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535310 1.0805088 0.9935410 ********************************************************************** 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 -- -1.16572 -1.08666 -1.05760 -0.96440 -0.95377 Alpha occ. eigenvalues -- -0.94456 -0.86784 -0.80131 -0.78758 -0.76535 Alpha occ. eigenvalues -- -0.65826 -0.63429 -0.62166 -0.60242 -0.58374 Alpha occ. eigenvalues -- -0.56789 -0.55261 -0.52868 -0.50304 -0.49904 Alpha occ. eigenvalues -- -0.49380 -0.48642 -0.46429 -0.46143 -0.44406 Alpha occ. eigenvalues -- -0.42923 -0.42382 -0.38882 -0.31100 -0.29631 Alpha virt. eigenvalues -- 0.01104 0.02287 0.06097 0.08333 0.08962 Alpha virt. eigenvalues -- 0.11339 0.14402 0.14887 0.16220 0.16782 Alpha virt. eigenvalues -- 0.17381 0.18478 0.18571 0.18870 0.19220 Alpha virt. eigenvalues -- 0.19972 0.20712 0.20845 0.21222 0.21790 Alpha virt. eigenvalues -- 0.21928 0.22714 0.23009 0.23607 0.23955 Alpha virt. eigenvalues -- 0.24124 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16572 -1.08666 -1.05760 -0.96440 -0.95377 1 1 C 1S 0.05216 0.36040 0.00457 -0.17437 0.33669 2 1PX -0.01984 -0.06116 -0.00740 -0.00434 0.06288 3 1PY -0.00876 -0.05904 0.01202 0.01230 -0.08170 4 1PZ 0.00919 0.05085 0.00203 0.05102 -0.04070 5 2 C 1S 0.08148 0.34657 0.03992 0.03062 -0.07367 6 1PX -0.02026 0.03895 -0.01924 -0.03358 0.12595 7 1PY -0.02870 -0.10471 0.00542 -0.04482 0.02055 8 1PZ -0.00210 0.01107 -0.00465 0.14473 -0.11425 9 3 C 1S 0.07910 0.31921 0.01427 0.32216 -0.28981 10 1PX -0.00689 0.04333 -0.00530 -0.00473 0.02801 11 1PY -0.01323 -0.05051 0.01858 -0.09618 0.04727 12 1PZ -0.03392 -0.10926 -0.00979 0.01147 0.01068 13 4 C 1S 0.07653 0.31830 -0.03066 0.36205 -0.24648 14 1PX -0.00709 0.03992 0.00037 -0.00524 0.03872 15 1PY 0.01686 0.06192 0.01372 0.06713 -0.07596 16 1PZ -0.03100 -0.10333 0.01544 0.00006 -0.01450 17 5 C 1S 0.07462 0.33882 -0.05456 0.11196 0.02440 18 1PX -0.01866 0.02928 0.01256 -0.03973 0.12946 19 1PY 0.02705 0.10784 -0.00119 0.03032 -0.00680 20 1PZ 0.00076 0.01858 0.00313 0.14770 -0.11848 21 6 C 1S 0.05094 0.35664 -0.02791 -0.13561 0.39084 22 1PX -0.01920 -0.06231 0.00875 -0.01459 0.04350 23 1PY 0.00749 0.05286 0.00852 -0.04043 0.05578 24 1PZ 0.00969 0.05562 -0.00434 0.05727 -0.02434 25 7 H 1S 0.02107 0.13670 0.00472 -0.10568 0.15194 26 8 H 1S 0.02904 0.11202 0.02498 -0.01028 -0.03299 27 9 H 1S 0.02584 0.09127 0.00887 0.13378 -0.12341 28 10 H 1S 0.02451 0.09093 -0.01304 0.15121 -0.10491 29 11 H 1S 0.02592 0.10794 -0.02779 0.02795 0.01403 30 12 H 1S 0.02074 0.13539 -0.01350 -0.08727 0.17677 31 13 C 1S 0.32740 -0.12182 0.01412 0.32971 0.29435 32 1PX 0.15177 -0.02414 0.00010 -0.02645 -0.03173 33 1PY 0.00435 0.00424 0.24835 0.00238 0.00657 34 1PZ -0.11820 0.03800 0.00667 0.03184 -0.00046 35 14 C 1S 0.29988 0.07435 -0.15741 -0.33658 -0.24148 36 1PX -0.13989 0.09945 0.11758 -0.00031 0.00477 37 1PY 0.06467 0.02410 0.11984 -0.07928 -0.06212 38 1PZ 0.10182 -0.00637 -0.07258 0.05343 0.00335 39 15 C 1S 0.29517 0.09155 0.16125 -0.34963 -0.25870 40 1PX -0.13437 0.09594 -0.12598 -0.00592 -0.00366 41 1PY -0.07803 -0.01149 0.10493 0.06456 0.04960 42 1PZ 0.08944 -0.00006 0.07960 0.06295 0.00792 43 16 H 1S 0.10655 -0.03285 0.00478 0.16439 0.11998 44 17 H 1S 0.07449 0.05288 -0.06684 -0.15184 -0.08549 45 18 H 1S 0.07471 0.05846 0.06618 -0.16543 -0.10101 46 19 H 1S 0.09838 -0.04751 0.00500 0.15247 0.14414 47 20 O 1S 0.47911 -0.16311 -0.61519 0.04371 0.06162 48 1PX 0.06465 0.03038 -0.06335 -0.15912 -0.14731 49 1PY 0.21329 -0.05337 -0.08367 0.03807 0.04146 50 1PZ -0.01811 -0.00988 0.02666 0.13966 0.10073 51 21 O 1S 0.46099 -0.12853 0.63096 0.05366 0.08107 52 1PX 0.06797 0.03534 0.06202 -0.16546 -0.15748 53 1PY -0.20691 0.05057 -0.09232 -0.05702 -0.05876 54 1PZ -0.02988 -0.00888 -0.02684 0.13833 0.10071 55 22 H 1S 0.01701 0.13975 0.00147 -0.06851 0.15722 56 23 H 1S 0.01646 0.13744 -0.01097 -0.05212 0.18301 6 7 8 9 10 O O O O O Eigenvalues -- -0.94456 -0.86784 -0.80131 -0.78758 -0.76535 1 1 C 1S 0.26855 -0.06306 0.02257 0.35792 -0.13760 2 1PX -0.06450 -0.03221 0.01468 0.02769 -0.17100 3 1PY 0.13774 0.00638 -0.00140 0.18865 0.14407 4 1PZ 0.05741 -0.01869 0.02836 -0.03135 0.11957 5 2 C 1S 0.44776 -0.02347 0.06325 -0.06613 0.36804 6 1PX 0.03418 -0.03345 0.03752 0.18453 -0.01416 7 1PY 0.01908 -0.00639 -0.02036 0.01480 0.13476 8 1PZ 0.02016 -0.03334 0.10623 -0.23018 -0.02086 9 3 C 1S 0.22046 -0.04503 0.14167 -0.27267 -0.19908 10 1PX 0.02662 -0.02091 0.01118 0.03130 0.06477 11 1PY 0.16442 -0.00042 0.07273 -0.18641 0.23100 12 1PZ -0.08766 -0.00446 0.00281 0.01299 -0.20773 13 4 C 1S -0.22801 -0.03592 -0.11389 0.27717 -0.19792 14 1PX -0.03579 -0.01846 -0.02357 -0.01587 0.08074 15 1PY 0.15476 -0.00742 0.09897 -0.18096 -0.21191 16 1PZ 0.09960 -0.00721 0.02415 -0.01648 -0.22332 17 5 C 1S -0.44375 -0.01071 -0.10925 0.04764 0.36438 18 1PX -0.01325 -0.02899 -0.02638 -0.18123 -0.01866 19 1PY 0.01737 0.00201 0.00671 -0.00816 -0.13454 20 1PZ -0.01905 -0.02664 -0.09590 0.23589 -0.03248 21 6 C 1S -0.22589 -0.05329 -0.00440 -0.34820 -0.15115 22 1PX 0.06158 -0.03175 0.00129 -0.03077 -0.16145 23 1PY 0.15383 -0.01289 0.01915 0.19231 -0.15713 24 1PZ -0.04607 -0.01692 -0.03686 0.04162 0.10850 25 7 H 1S 0.12476 -0.01304 -0.01118 0.21854 -0.09017 26 8 H 1S 0.21362 -0.01169 0.00593 -0.03338 0.25038 27 9 H 1S 0.09995 -0.01627 0.08300 -0.17557 -0.13866 28 10 H 1S -0.10243 -0.01194 -0.06746 0.17881 -0.13834 29 11 H 1S -0.21338 -0.00315 -0.04024 0.02035 0.25147 30 12 H 1S -0.10917 -0.00802 0.02061 -0.21216 -0.09419 31 13 C 1S 0.06503 0.44529 0.00387 0.00112 0.03934 32 1PX -0.00652 -0.09668 -0.00584 -0.00313 -0.02329 33 1PY -0.06671 -0.01095 0.28164 0.06510 0.01988 34 1PZ 0.00369 0.08213 0.01197 -0.00105 0.01868 35 14 C 1S -0.13646 0.24720 0.35086 0.06036 -0.02172 36 1PX -0.04481 0.12838 -0.02072 -0.01323 0.05595 37 1PY 0.04603 0.21969 -0.22865 -0.03798 -0.09577 38 1PZ 0.00656 -0.08950 -0.05252 0.01114 0.02826 39 15 C 1S 0.02930 0.24952 -0.33873 -0.05560 -0.06201 40 1PX 0.05635 0.12954 0.02860 0.01301 0.06740 41 1PY 0.07156 -0.20703 -0.23949 -0.03928 0.06547 42 1PZ 0.01489 -0.10939 0.03119 -0.02518 0.04450 43 16 H 1S 0.03137 0.23493 0.00235 -0.00226 0.01929 44 17 H 1S -0.09750 0.10009 0.26170 0.02560 0.03105 45 18 H 1S 0.05058 0.10187 -0.25717 -0.02064 -0.00341 46 19 H 1S 0.03131 0.23706 0.00252 0.00222 0.02868 47 20 O 1S 0.09619 -0.36360 -0.12647 -0.03287 0.03129 48 1PX -0.08502 -0.10204 0.30391 0.07497 0.00770 49 1PY 0.02808 0.16621 -0.04849 -0.01051 -0.04224 50 1PZ 0.05144 0.08910 -0.23729 -0.04315 0.01627 51 21 O 1S -0.08710 -0.37629 0.10997 0.03428 0.04185 52 1PX 0.02194 -0.09414 -0.30112 -0.08066 -0.03610 53 1PY 0.01244 -0.17167 -0.08005 -0.01765 0.02950 54 1PZ 0.00285 0.07047 0.22637 0.03580 0.05660 55 22 H 1S 0.12733 -0.04592 0.02314 0.20227 -0.09280 56 23 H 1S -0.10525 -0.03999 -0.01136 -0.19681 -0.10347 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63429 -0.62166 -0.60242 -0.58374 1 1 C 1S 0.01151 0.01717 -0.01549 -0.17176 -0.00173 2 1PX -0.00072 0.06566 -0.17681 -0.17590 0.25355 3 1PY -0.07069 0.08049 -0.14893 -0.07176 -0.02278 4 1PZ 0.14172 -0.14947 -0.00473 0.05717 0.26314 5 2 C 1S 0.01516 0.00503 -0.04192 0.22129 -0.01352 6 1PX 0.05252 -0.09841 -0.03605 -0.05238 0.04845 7 1PY -0.14899 0.18481 -0.23613 0.17824 0.00763 8 1PZ 0.04990 -0.04066 -0.09175 -0.13285 0.12353 9 3 C 1S -0.05313 -0.00999 -0.05454 -0.21622 -0.02352 10 1PX 0.08808 -0.15901 0.02798 0.04641 0.07736 11 1PY -0.02012 0.10091 -0.17569 -0.11261 0.05507 12 1PZ -0.16879 0.13821 -0.18581 -0.13783 -0.04143 13 4 C 1S -0.05932 0.00292 -0.02171 0.21899 -0.00737 14 1PX 0.08834 -0.15067 0.01333 -0.04145 0.08398 15 1PY 0.04111 -0.13036 0.16995 -0.13252 -0.05380 16 1PZ -0.16732 0.13462 -0.15908 0.14268 -0.04005 17 5 C 1S 0.02385 0.00151 -0.06849 -0.21576 -0.02082 18 1PX 0.04088 -0.08122 -0.04328 0.04139 0.06152 19 1PY 0.13846 -0.18834 0.25866 0.15810 0.01693 20 1PZ 0.05301 -0.04389 -0.04872 0.14436 0.13182 21 6 C 1S 0.00054 0.01781 0.00502 0.17275 0.00922 22 1PX -0.01016 0.07205 -0.16704 0.17942 0.26081 23 1PY 0.06282 -0.06363 0.12971 -0.05999 0.01497 24 1PZ 0.14917 -0.15452 0.00143 -0.08114 0.26278 25 7 H 1S -0.10691 0.11537 -0.03568 -0.12829 -0.18468 26 8 H 1S -0.10045 0.13287 -0.16309 0.24185 -0.00911 27 9 H 1S -0.13861 0.14230 -0.17703 -0.22725 -0.03671 28 10 H 1S -0.14377 0.15368 -0.14721 0.23783 -0.02489 29 11 H 1S -0.08902 0.13118 -0.19028 -0.23321 -0.03803 30 12 H 1S -0.11408 0.11368 -0.01736 0.13654 -0.18368 31 13 C 1S -0.09649 0.01050 0.03660 -0.00364 0.12414 32 1PX 0.26810 0.28779 0.05616 -0.00720 -0.19127 33 1PY 0.00591 -0.00409 -0.00922 0.16902 -0.01361 34 1PZ -0.09114 0.34309 0.34863 -0.03238 0.27550 35 14 C 1S -0.06138 -0.01121 0.02700 -0.04886 0.04300 36 1PX -0.10058 0.00984 0.16209 -0.12853 -0.17781 37 1PY 0.24610 -0.01691 -0.10768 0.03402 -0.14848 38 1PZ 0.22853 0.18719 0.04238 0.06848 0.02405 39 15 C 1S -0.06084 -0.01175 0.03370 0.03687 0.04251 40 1PX -0.09492 0.01328 0.16145 0.12126 -0.18143 41 1PY -0.26497 -0.00035 0.10426 0.02771 0.14562 42 1PZ 0.20786 0.19090 0.05444 -0.04922 0.03163 43 16 H 1S -0.09414 0.25754 0.24828 -0.02948 0.23424 44 17 H 1S -0.25976 -0.06713 0.07581 -0.10960 0.02217 45 18 H 1S -0.25938 -0.07358 0.07061 0.08518 0.03034 46 19 H 1S -0.20043 -0.23967 -0.08028 0.00848 0.14012 47 20 O 1S -0.14983 -0.06816 0.10928 0.01570 -0.07515 48 1PX 0.08524 0.25381 0.10525 0.13060 0.24178 49 1PY 0.26591 0.03720 -0.21028 -0.01408 -0.07407 50 1PZ 0.06752 0.19534 0.17909 -0.13869 -0.15314 51 21 O 1S -0.14832 -0.06960 0.10724 -0.03443 -0.07195 52 1PX 0.09198 0.24609 0.09391 -0.15233 0.24179 53 1PY -0.26381 -0.04757 0.19137 -0.06653 0.09534 54 1PZ 0.04457 0.20344 0.19511 0.11332 -0.13881 55 22 H 1S 0.02233 0.02758 -0.14427 -0.18301 0.21161 56 23 H 1S 0.01090 0.03302 -0.12484 0.18313 0.21857 16 17 18 19 20 O O O O O Eigenvalues -- -0.56789 -0.55261 -0.52868 -0.50304 -0.49904 1 1 C 1S 0.03490 -0.02048 -0.01014 -0.04322 -0.05099 2 1PX 0.02108 0.17153 0.22564 0.09227 0.12320 3 1PY 0.01210 0.04126 -0.22977 0.04152 0.20051 4 1PZ -0.10739 0.24355 -0.21779 -0.24720 -0.08074 5 2 C 1S -0.12137 -0.01353 -0.02000 -0.07773 0.00298 6 1PX -0.05329 0.08058 -0.27514 -0.12598 -0.01429 7 1PY -0.07123 0.03934 -0.05679 0.39543 -0.08236 8 1PZ -0.01592 0.04267 0.29236 -0.05220 0.12224 9 3 C 1S 0.10092 -0.00631 0.00624 -0.01635 0.05057 10 1PX -0.06699 0.04145 -0.03455 -0.10928 0.15069 11 1PY 0.03679 0.04940 0.29966 -0.00845 -0.17636 12 1PZ 0.10320 0.07476 -0.23351 0.21022 -0.24850 13 4 C 1S -0.09905 -0.00479 -0.00176 0.03427 0.03676 14 1PX 0.05993 0.04701 -0.00284 0.17001 0.06809 15 1PY 0.07311 -0.05152 -0.28053 0.05561 0.18791 16 1PZ -0.09347 0.07141 -0.25829 -0.27410 -0.11902 17 5 C 1S 0.12102 -0.01472 -0.01639 0.07410 -0.03262 18 1PX 0.06069 0.09035 -0.27010 0.08451 -0.07228 19 1PY -0.05818 -0.02991 0.00501 0.39904 -0.11684 20 1PZ -0.01384 0.04590 0.30101 0.13734 0.07047 21 6 C 1S -0.03429 -0.01360 -0.01090 0.02494 -0.06629 22 1PX -0.04218 0.18777 0.21062 -0.05800 0.16772 23 1PY -0.00005 -0.05239 0.26048 -0.01071 -0.18511 24 1PZ 0.10624 0.24013 -0.19475 0.18038 -0.21049 25 7 H 1S 0.09963 -0.15907 0.06974 0.15862 0.09177 26 8 H 1S -0.10063 0.00895 -0.03116 0.27247 -0.05877 27 9 H 1S 0.13955 0.04147 -0.01805 0.14416 -0.22614 28 10 H 1S -0.14310 0.04153 -0.02974 -0.20573 -0.14338 29 11 H 1S 0.09505 0.00062 -0.02176 -0.27731 0.07288 30 12 H 1S -0.09696 -0.16025 0.06171 -0.10684 0.15974 31 13 C 1S 0.00353 -0.09107 -0.02515 0.01498 0.05047 32 1PX -0.01515 0.28136 -0.06870 0.09818 0.27893 33 1PY 0.32272 0.01569 0.01272 -0.07021 0.03093 34 1PZ 0.02426 0.06320 -0.04551 -0.02617 -0.04659 35 14 C 1S -0.18187 0.05709 0.01779 0.04338 -0.06331 36 1PX -0.20336 0.18359 0.07210 -0.01046 -0.03795 37 1PY 0.09560 0.15661 0.07338 -0.09678 -0.25490 38 1PZ 0.23268 -0.19118 0.01495 -0.06631 -0.16040 39 15 C 1S 0.17988 0.06547 0.03065 -0.07574 -0.02897 40 1PX 0.18534 0.19255 0.07943 -0.01464 -0.04762 41 1PY 0.12625 -0.13093 -0.06962 0.07535 0.27511 42 1PZ -0.21672 -0.22354 0.00954 -0.03514 -0.14765 43 16 H 1S 0.00888 0.02284 -0.05679 0.00072 0.01657 44 17 H 1S -0.30621 0.08482 -0.01817 0.08778 0.16801 45 18 H 1S 0.30080 0.10605 -0.00985 0.02661 0.19064 46 19 H 1S 0.00656 -0.25965 0.04725 -0.05969 -0.17293 47 20 O 1S 0.07192 0.14211 0.05354 -0.07158 -0.06994 48 1PX 0.27898 -0.20480 -0.05940 -0.02259 -0.01214 49 1PY -0.11171 -0.09415 -0.08892 0.19388 0.16178 50 1PZ -0.17742 0.24710 0.04321 -0.01130 -0.00550 51 21 O 1S -0.07874 0.13089 0.04103 0.01151 -0.10146 52 1PX -0.25752 -0.23519 -0.06476 0.00807 -0.00761 53 1PY -0.12129 0.05233 0.06025 0.04592 -0.24795 54 1PZ 0.15404 0.25268 0.06309 0.01472 -0.02360 55 22 H 1S 0.00453 0.17172 0.01904 -0.02307 0.07888 56 23 H 1S -0.02004 0.18004 0.02716 0.01884 0.06885 21 22 23 24 25 O O O O O Eigenvalues -- -0.49380 -0.48642 -0.46429 -0.46143 -0.44406 1 1 C 1S -0.06307 -0.00395 0.02586 -0.00915 -0.01156 2 1PX 0.15448 -0.02588 -0.14207 0.21062 0.32617 3 1PY 0.35861 -0.01894 -0.04337 -0.09573 -0.01539 4 1PZ -0.10673 0.05211 -0.15765 0.19388 0.21144 5 2 C 1S -0.01306 0.01365 0.00968 -0.01993 -0.04186 6 1PX -0.04813 0.06762 -0.17290 -0.14434 -0.05816 7 1PY 0.08533 -0.05215 -0.16236 0.09996 0.08623 8 1PZ -0.02701 0.04333 -0.14184 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0.07098 0.07879 0.18779 -0.15155 17 5 C 1S -0.32917 -0.16030 0.05728 0.19350 0.12461 18 1PX 0.04625 -0.04072 -0.08468 -0.00632 -0.12519 19 1PY 0.09624 0.21082 0.08036 -0.27643 -0.18420 20 1PZ -0.14548 0.08066 0.14685 -0.05941 0.15034 21 6 C 1S 0.09545 0.27631 0.37015 0.07657 0.19288 22 1PX 0.13745 0.10403 0.18042 0.06052 0.01704 23 1PY -0.00556 -0.17382 -0.07390 0.09562 -0.06979 24 1PZ 0.19969 -0.08375 -0.13763 -0.00627 -0.01878 25 7 H 1S -0.04723 -0.28172 0.31541 0.07696 -0.11924 26 8 H 1S -0.09485 0.33920 -0.01148 0.35547 -0.05398 27 9 H 1S 0.22211 -0.09165 -0.10364 0.20964 0.33395 28 10 H 1S -0.08995 -0.11117 0.08415 -0.31105 0.45674 29 11 H 1S 0.32310 0.30308 0.04087 -0.35291 -0.22406 30 12 H 1S 0.11119 -0.26080 -0.33735 -0.02278 -0.13143 31 13 C 1S -0.00305 -0.00032 0.00009 -0.00186 0.01310 32 1PX -0.00018 -0.00086 0.00019 -0.00001 0.00208 33 1PY 0.00750 -0.00082 -0.00793 -0.00680 -0.00130 34 1PZ 0.00862 -0.00204 -0.00124 -0.00132 0.01323 35 14 C 1S 0.04274 -0.01791 -0.02557 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0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.786658 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.995923 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.990900 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873543 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824256 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826663 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871801 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.419674 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.431618 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857496 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858192 Mulliken charges: 1 1 C -0.268073 2 C -0.084032 3 C -0.186951 4 C -0.162668 5 C -0.109316 6 C -0.261149 7 H 0.129470 8 H 0.131562 9 H 0.144119 10 H 0.142372 11 H 0.132434 12 H 0.128956 13 C 0.213342 14 C 0.004077 15 C 0.009100 16 H 0.126457 17 H 0.175744 18 H 0.173337 19 H 0.128199 20 O -0.419674 21 O -0.431618 22 H 0.142504 23 H 0.141808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003901 2 C 0.047530 3 C -0.042832 4 C -0.020296 5 C 0.023118 6 C 0.009615 13 C 0.467998 14 C 0.179821 15 C 0.182438 20 O -0.419674 21 O -0.431618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1410 Y= 0.0259 Z= -0.8256 Tot= 1.4086 N-N= 3.820946262515D+02 E-N=-6.879823880645D+02 KE=-3.752781035448D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165717 -1.023453 2 O -1.086661 -1.118330 3 O -1.057603 -0.868535 4 O -0.964404 -0.968662 5 O -0.953768 -0.969907 6 O -0.944563 -0.982336 7 O -0.867843 -0.803204 8 O -0.801308 -0.736095 9 O -0.787578 -0.818116 10 O -0.765349 -0.794269 11 O -0.658261 -0.632974 12 O -0.634291 -0.606504 13 O -0.621656 -0.603543 14 O -0.602424 -0.640140 15 O -0.583740 -0.555625 16 O -0.567894 -0.543699 17 O -0.552609 -0.507546 18 O -0.528678 -0.499392 19 O -0.503041 -0.524540 20 O -0.499037 -0.497172 21 O -0.493803 -0.487226 22 O -0.486425 -0.344077 23 O -0.464289 -0.424979 24 O -0.461434 -0.459519 25 O -0.444057 -0.405333 26 O -0.429229 -0.448302 27 O -0.423825 -0.445290 28 O -0.388816 -0.382032 29 O -0.311002 -0.358734 30 O -0.296306 -0.314370 31 V 0.011041 -0.295573 32 V 0.022871 -0.289923 33 V 0.060966 -0.190664 34 V 0.083327 -0.151164 35 V 0.089622 -0.257262 36 V 0.113390 -0.133713 37 V 0.144024 -0.214532 38 V 0.148869 -0.227397 39 V 0.162200 -0.162736 40 V 0.167816 -0.151109 41 V 0.173806 -0.218955 42 V 0.184780 -0.270299 43 V 0.185706 -0.197319 44 V 0.188700 -0.266761 45 V 0.192202 -0.245695 46 V 0.199720 -0.226157 47 V 0.207123 -0.256773 48 V 0.208448 -0.243508 49 V 0.212225 -0.257111 50 V 0.217899 -0.269638 51 V 0.219280 -0.262253 52 V 0.227136 -0.263270 53 V 0.230085 -0.261875 54 V 0.236071 -0.243629 55 V 0.239546 -0.244179 56 V 0.241242 -0.217986 Total kinetic energy from orbitals=-3.752781035448D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C9H12O2|TW2115|14-Nov-2017 |0||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity integral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.0449639 565,0.7714990714,-0.5896277502|C,0.9249430791,1.3395043449,0.252632329 8|C,0.5588000332,0.6944517329,1.4305454967|C,0.5945307273,-0.712392395 2,1.4490635545|C,1.0125784754,-1.3726721774,0.3044133985|C,2.075568575 8,-0.7707119638,-0.580225895|H,1.9948504288,1.1498518973,-1.6271221394 |H,0.7608689376,2.412613203,0.1491837514|H,0.0878063364,1.2409604034,2 .2414993801|H,0.1424922161,-1.257381028,2.2732326588|H,0.8720490232,-2 .4472148724,0.2066576579|H,2.0033403211,-1.1641370445,-1.611274084|C,- 2.4272528336,0.0023383518,0.309821873|C,-0.6520566209,-0.7099868578,-0 .9722374034|C,-0.635051,0.690182,-0.969656|H,-2.2618932257,0.008618926 9,1.3951403931|H,-0.3027687243,-1.4376783936,-1.6767520834|H,-0.329242 8582,1.3895778359,-1.7272061559|H,-3.4724809018,-0.0026324587,-0.02366 89689|O,-1.7695669107,-1.1680852934,-0.2511943166|O,-1.7743563804,1.16 02312676,-0.2721567334|H,3.0026863784,1.1588419706,-0.1805643602|H,3.0 63147106,-1.114405271,-0.2036469084||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0060831|RMSD=9.477e-009|RMSF=2.086e-004|Dipole=0.4495657,-0.01 09394,-0.3238428|PG=C01 [X(C9H12O2)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 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 Nov 14 14:50:16 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=1,25=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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0449639565,0.7714990714,-0.5896277502 C,0,0.9249430791,1.3395043449,0.2526323298 C,0,0.5588000332,0.6944517329,1.4305454967 C,0,0.5945307273,-0.7123923952,1.4490635545 C,0,1.0125784754,-1.3726721774,0.3044133985 C,0,2.0755685758,-0.7707119638,-0.580225895 H,0,1.9948504288,1.1498518973,-1.6271221394 H,0,0.7608689376,2.412613203,0.1491837514 H,0,0.0878063364,1.2409604034,2.2414993801 H,0,0.1424922161,-1.257381028,2.2732326588 H,0,0.8720490232,-2.4472148724,0.2066576579 H,0,2.0033403211,-1.1641370445,-1.611274084 C,0,-2.4272528336,0.0023383518,0.309821873 C,0,-0.6520566209,-0.7099868578,-0.9722374034 C,0,-0.635051,0.690182,-0.969656 H,0,-2.2618932257,0.0086189269,1.3951403931 H,0,-0.3027687243,-1.4376783936,-1.6767520834 H,0,-0.3292428582,1.3895778359,-1.7272061559 H,0,-3.4724809018,-0.0026324587,-0.0236689689 O,0,-1.7695669107,-1.1680852934,-0.2511943166 O,0,-1.7743563804,1.1602312676,-0.2721567334 H,0,3.0026863784,1.1588419706,-0.1805643602 H,0,3.063147106,-1.114405271,-0.2036469084 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X15 R(15,-1) -0.6351 frozen, calculate D2E/DX2 analyt! ! Y15 R(15,-2) 0.6902 frozen, calculate D2E/DX2 analyt! ! Z15 R(15,-3) -0.9697 frozen, calculate D2E/DX2 analyt! ! R1 R(1,2) 1.5121 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5425 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1055 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1111 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.392 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.0855 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.3442 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4074 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.386 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5083 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0881 calculate D2E/DX2 analytically ! ! R15 R(5,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R16 R(5,17) 2.3789 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(6,23) 1.1114 calculate D2E/DX2 analytically ! ! R19 R(12,17) 2.3232 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0979 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(13,20) 1.4551 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.4511 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.4003 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0714 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.4066 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0754 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.4161 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7591 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.1382 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.6033 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.4141 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.2193 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.3834 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4791 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.3567 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 96.3526 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 86.2087 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 119.7828 calculate D2E/DX2 analytically ! ! A12 A(3,2,15) 98.9121 calculate D2E/DX2 analytically ! ! A13 A(3,2,18) 125.722 calculate D2E/DX2 analytically ! ! A14 A(8,2,15) 97.9463 calculate D2E/DX2 analytically ! ! A15 A(8,2,18) 79.5349 calculate D2E/DX2 analytically ! ! A16 A(2,3,4) 117.8832 calculate D2E/DX2 analytically ! ! A17 A(2,3,9) 120.8667 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 120.2966 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.2288 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.0521 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.8621 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4535 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.3783 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 96.1727 calculate D2E/DX2 analytically ! ! A25 A(4,5,17) 122.2779 calculate D2E/DX2 analytically ! ! A26 A(6,5,11) 115.624 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 94.1686 calculate D2E/DX2 analytically ! ! A28 A(6,5,17) 84.9589 calculate D2E/DX2 analytically ! ! A29 A(11,5,14) 98.4885 calculate D2E/DX2 analytically ! ! A30 A(11,5,17) 80.0253 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.8681 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 110.4072 calculate D2E/DX2 analytically ! ! A33 A(1,6,23) 109.2 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 111.027 calculate D2E/DX2 analytically ! ! A35 A(5,6,23) 107.7037 calculate D2E/DX2 analytically ! ! A36 A(12,6,23) 105.3023 calculate D2E/DX2 analytically ! ! A37 A(6,12,17) 97.6426 calculate D2E/DX2 analytically ! ! A38 A(16,13,19) 116.3597 calculate D2E/DX2 analytically ! ! A39 A(16,13,20) 108.5227 calculate D2E/DX2 analytically ! ! A40 A(16,13,21) 108.9138 calculate D2E/DX2 analytically ! ! A41 A(19,13,20) 108.0453 calculate D2E/DX2 analytically ! ! A42 A(19,13,21) 108.0802 calculate D2E/DX2 analytically ! ! A43 A(20,13,21) 106.49 calculate D2E/DX2 analytically ! ! A44 A(5,14,15) 106.9142 calculate D2E/DX2 analytically ! ! A45 A(5,14,20) 101.8629 calculate D2E/DX2 analytically ! ! A46 A(15,14,17) 132.5633 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 109.5331 calculate D2E/DX2 analytically ! ! A48 A(17,14,20) 112.0171 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 108.7535 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 102.1095 calculate D2E/DX2 analytically ! ! A51 A(14,15,18) 130.7262 calculate D2E/DX2 analytically ! ! A52 A(14,15,21) 108.8465 calculate D2E/DX2 analytically ! ! A53 A(18,15,21) 111.0913 calculate D2E/DX2 analytically ! ! A54 A(5,17,12) 54.863 calculate D2E/DX2 analytically ! ! A55 A(12,17,14) 103.0094 calculate D2E/DX2 analytically ! ! A56 A(13,20,14) 107.144 calculate D2E/DX2 analytically ! ! A57 A(13,21,15) 107.137 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.49 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.4425 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -68.5142 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,18) -93.9073 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 160.0829 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -45.8496 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,15) 56.0787 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,18) 30.6856 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,3) -85.0156 calculate D2E/DX2 analytically ! ! D10 D(22,1,2,8) 69.0519 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,15) 170.9802 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,18) 145.5871 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) -2.001 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 122.917 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,23) -121.7596 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,5) -126.9893 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,12) -2.0713 calculate D2E/DX2 analytically ! ! D18 D(7,1,6,23) 113.2521 calculate D2E/DX2 analytically ! ! D19 D(22,1,6,5) 117.5744 calculate D2E/DX2 analytically ! ! D20 D(22,1,6,12) -117.5076 calculate D2E/DX2 analytically ! ! D21 D(22,1,6,23) -2.1841 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -36.6799 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 154.4613 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 170.4057 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) 1.547 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,4) 65.8706 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,9) -102.9881 calculate D2E/DX2 analytically ! ! D28 D(18,2,3,4) 71.5586 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,9) -97.3001 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,14) 64.6307 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,21) 179.5762 calculate D2E/DX2 analytically ! ! D32 D(3,2,15,14) -56.6113 calculate D2E/DX2 analytically ! ! D33 D(3,2,15,21) 58.3341 calculate D2E/DX2 analytically ! ! D34 D(8,2,15,14) -178.5861 calculate D2E/DX2 analytically ! ! D35 D(8,2,15,21) -63.6407 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,5) 1.0705 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,10) -168.4246 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,5) 169.9953 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,10) 0.5003 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 34.1572 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) -167.9984 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,14) -64.3774 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -70.3682 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -156.4365 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 1.408 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,14) 105.029 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,17) 99.0381 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -31.916 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -156.4961 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,23) 88.7008 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,1) 169.2353 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,12) 44.6553 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,23) -70.1478 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,1) 67.7507 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,12) -56.8293 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,23) -171.6324 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 92.8366 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -31.7435 calculate D2E/DX2 analytically ! ! D59 D(17,5,6,23) -146.5466 calculate D2E/DX2 analytically ! ! D60 D(4,5,14,15) 57.8971 calculate D2E/DX2 analytically ! ! D61 D(4,5,14,20) -56.9989 calculate D2E/DX2 analytically ! ! D62 D(6,5,14,15) -63.3701 calculate D2E/DX2 analytically ! ! D63 D(6,5,14,20) -178.2661 calculate D2E/DX2 analytically ! ! D64 D(11,5,14,15) 179.9317 calculate D2E/DX2 analytically ! ! D65 D(11,5,14,20) 65.0357 calculate D2E/DX2 analytically ! ! D66 D(4,5,17,12) 139.7096 calculate D2E/DX2 analytically ! ! D67 D(6,5,17,12) 16.6105 calculate D2E/DX2 analytically ! ! D68 D(11,5,17,12) -100.5394 calculate D2E/DX2 analytically ! ! D69 D(1,6,12,17) -93.1769 calculate D2E/DX2 analytically ! ! D70 D(5,6,12,17) 32.7836 calculate D2E/DX2 analytically ! ! D71 D(23,6,12,17) 149.0753 calculate D2E/DX2 analytically ! ! D72 D(6,12,17,5) -23.0689 calculate D2E/DX2 analytically ! ! D73 D(6,12,17,14) 26.6192 calculate D2E/DX2 analytically ! ! D74 D(16,13,20,14) -108.7724 calculate D2E/DX2 analytically ! ! D75 D(19,13,20,14) 124.2402 calculate D2E/DX2 analytically ! ! D76 D(21,13,20,14) 8.3374 calculate D2E/DX2 analytically ! ! D77 D(16,13,21,15) 107.5185 calculate D2E/DX2 analytically ! ! D78 D(19,13,21,15) -125.2104 calculate D2E/DX2 analytically ! ! D79 D(20,13,21,15) -9.331 calculate D2E/DX2 analytically ! ! D80 D(5,14,15,2) -0.8147 calculate D2E/DX2 analytically ! ! D81 D(5,14,15,18) 105.9861 calculate D2E/DX2 analytically ! ! D82 D(5,14,15,21) -111.3009 calculate D2E/DX2 analytically ! ! D83 D(17,14,15,2) -101.2066 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,18) 5.5941 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,21) 148.3071 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,2) 108.8107 calculate D2E/DX2 analytically ! ! D87 D(20,14,15,18) -144.3886 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,21) -1.6755 calculate D2E/DX2 analytically ! ! D89 D(15,14,17,12) 66.8517 calculate D2E/DX2 analytically ! ! D90 D(20,14,17,12) -143.7162 calculate D2E/DX2 analytically ! ! D91 D(5,14,20,13) 108.7093 calculate D2E/DX2 analytically ! ! D92 D(15,14,20,13) -4.243 calculate D2E/DX2 analytically ! ! D93 D(17,14,20,13) -160.8246 calculate D2E/DX2 analytically ! ! D94 D(2,15,21,13) -107.9617 calculate D2E/DX2 analytically ! ! D95 D(14,15,21,13) 6.9155 calculate D2E/DX2 analytically ! ! D96 D(18,15,21,13) 157.439 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 2.044964 0.771499 -0.589628 2 6 0 0.924943 1.339504 0.252632 3 6 0 0.558800 0.694452 1.430545 4 6 0 0.594531 -0.712392 1.449064 5 6 0 1.012578 -1.372672 0.304413 6 6 0 2.075569 -0.770712 -0.580226 7 1 0 1.994850 1.149852 -1.627122 8 1 0 0.760869 2.412613 0.149184 9 1 0 0.087806 1.240960 2.241499 10 1 0 0.142492 -1.257381 2.273233 11 1 0 0.872049 -2.447215 0.206658 12 1 0 2.003340 -1.164137 -1.611274 13 6 0 -2.427253 0.002338 0.309822 14 6 0 -0.652057 -0.709987 -0.972237 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.261893 0.008619 1.395140 17 1 0 -0.302769 -1.437678 -1.676752 18 1 0 -0.329243 1.389578 -1.727206 19 1 0 -3.472481 -0.002632 -0.023669 20 8 0 -1.769567 -1.168085 -0.251194 21 8 0 -1.774356 1.160231 -0.272157 22 1 0 3.002686 1.158842 -0.180564 23 1 0 3.063147 -1.114405 -0.203647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512111 0.000000 3 C 2.509127 1.391989 0.000000 4 C 2.908944 2.398103 1.407420 0.000000 5 C 2.542164 2.714086 2.397309 1.385986 0.000000 6 C 1.542543 2.543738 2.913845 2.512944 1.508274 7 H 1.105467 2.171209 3.408660 3.858985 3.325480 8 H 2.210882 1.090497 2.152858 3.388660 3.796820 9 H 3.473635 2.160116 1.085428 2.168020 3.382097 10 H 3.991456 3.382140 2.166353 1.086557 2.155595 11 H 3.517090 3.787368 3.386162 2.151789 1.088093 12 H 2.189105 3.302319 3.846260 3.399189 2.166784 13 C 4.626158 3.609501 3.263672 3.307550 3.704473 14 C 3.100824 2.861407 3.035126 2.723359 2.200000 15 C 2.708046 2.085471 2.680721 3.054389 2.931434 16 H 4.803156 3.637651 2.903090 2.946510 3.717501 17 H 3.402081 3.597575 3.865692 3.331953 2.378945 18 H 2.704249 2.344195 3.353091 3.919225 3.682117 19 H 5.600160 4.605976 4.341877 4.383296 4.701107 20 O 4.292688 3.715135 3.423242 2.947455 2.844449 21 O 3.852156 2.755678 2.925707 3.475765 3.809861 22 H 1.111125 2.130098 2.963767 3.457805 3.256424 23 H 2.177685 3.286606 3.494897 2.997855 2.128300 6 7 8 9 10 6 C 0.000000 7 H 2.188852 0.000000 8 H 3.520516 2.504504 0.000000 9 H 3.995017 4.314087 2.490696 0.000000 10 H 3.480784 4.943558 4.285187 2.499141 0.000000 11 H 2.208689 4.190742 4.861439 4.284653 2.493730 12 H 1.105921 2.314059 4.175654 4.929262 4.308230 13 C 4.654588 4.962211 3.999919 3.404568 3.470658 14 C 2.756320 3.300605 3.606186 3.831670 3.385856 15 C 3.103760 2.749534 2.483378 3.337274 3.861852 16 H 4.829390 5.343814 4.058163 2.784973 2.855674 17 H 2.702536 3.460756 4.392051 4.762389 3.979088 18 H 3.430092 2.338567 2.399122 3.993325 4.820004 19 H 5.628548 5.813002 4.876940 4.399222 4.462979 20 O 3.879592 4.629994 4.402818 3.932793 3.168071 21 O 4.318029 4.005366 2.858908 3.129318 3.999771 22 H 2.177718 1.763049 2.589676 3.790734 4.476602 23 H 1.111417 2.880000 4.226681 4.514326 3.832179 11 12 13 14 15 11 H 0.000000 12 H 2.496194 0.000000 13 C 4.110517 4.968041 0.000000 14 C 2.594350 2.768710 2.302695 0.000000 15 C 3.674006 3.288051 2.306985 1.400275 0.000000 16 H 4.155142 5.348467 1.097861 2.951685 2.950154 17 H 2.438564 2.323198 3.245544 1.071391 2.266757 18 H 4.461380 3.460613 3.236597 2.254409 1.075433 19 H 4.990388 5.818436 1.097152 3.058582 3.070162 20 O 2.970511 4.010569 1.455054 1.406622 2.292699 21 O 4.499599 4.633240 1.451099 2.290717 1.416146 22 H 4.206329 2.905487 5.573349 4.180480 3.751725 23 H 2.597237 1.762691 5.626301 3.815367 4.185687 16 17 18 19 20 16 H 0.000000 17 H 3.920009 0.000000 18 H 3.923166 2.827830 0.000000 19 H 1.865119 3.852157 3.836696 0.000000 20 O 2.082651 2.063103 3.285542 2.076045 0.000000 21 O 2.084174 3.299635 2.063522 2.073071 2.328416 22 H 5.614415 4.461673 3.680637 6.580382 5.309800 23 H 5.672156 3.688351 4.483244 6.631958 4.833246 21 22 23 21 O 0.000000 22 H 4.777921 0.000000 23 H 5.346036 2.274168 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 2.055599 0.830791 -0.541544 2 6 0 0.930499 1.343795 0.328775 3 6 0 0.575397 0.638897 1.475359 4 6 0 0.629001 -0.766667 1.426932 5 6 0 1.052629 -1.366439 0.251445 6 6 0 2.105772 -0.709609 -0.605501 7 1 0 1.998198 1.257324 -1.559793 8 1 0 0.752588 2.418422 0.276737 9 1 0 0.099467 1.140209 2.312216 10 1 0 0.185892 -1.355917 2.225083 11 1 0 0.925496 -2.436833 0.102986 12 1 0 2.036055 -1.054509 -1.653949 13 6 0 -2.404331 -0.037294 0.328390 14 6 0 -0.623339 -0.665184 -0.989269 15 6 0 -0.624076 0.733385 -0.920179 16 1 0 -2.236454 -0.080459 1.412481 17 1 0 -0.266552 -1.354070 -1.728199 18 1 0 -0.328981 1.471823 -1.644185 19 1 0 -3.450212 -0.039772 -0.003077 20 8 0 -1.733215 -1.171252 -0.288800 21 8 0 -1.767566 1.155181 -0.199078 22 1 0 3.009317 1.210470 -0.116261 23 1 0 3.098531 -1.058157 -0.247461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535310 1.0805088 0.9935410 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 382.0946262515 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on pm6.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=911121. 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) = -0.608312929785E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-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 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=2.47D-01 Max=3.78D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.28D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.81D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.31D-03 Max=2.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.99D-04 Max=6.76D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.73D-05 Max=7.46D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.66D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=3.04D-06 Max=3.44D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=5.81D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=1.14D-07 Max=1.47D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=2.00D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.85 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 -- -1.16572 -1.08666 -1.05760 -0.96440 -0.95377 Alpha occ. eigenvalues -- -0.94456 -0.86784 -0.80131 -0.78758 -0.76535 Alpha occ. eigenvalues -- -0.65826 -0.63429 -0.62166 -0.60242 -0.58374 Alpha occ. eigenvalues -- -0.56789 -0.55261 -0.52868 -0.50304 -0.49904 Alpha occ. eigenvalues -- -0.49380 -0.48642 -0.46429 -0.46143 -0.44406 Alpha occ. eigenvalues -- -0.42923 -0.42382 -0.38882 -0.31100 -0.29631 Alpha virt. eigenvalues -- 0.01104 0.02287 0.06097 0.08333 0.08962 Alpha virt. eigenvalues -- 0.11339 0.14402 0.14887 0.16220 0.16782 Alpha virt. eigenvalues -- 0.17381 0.18478 0.18571 0.18870 0.19220 Alpha virt. eigenvalues -- 0.19972 0.20712 0.20845 0.21222 0.21790 Alpha virt. eigenvalues -- 0.21928 0.22714 0.23009 0.23607 0.23955 Alpha virt. eigenvalues -- 0.24124 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16572 -1.08666 -1.05760 -0.96440 -0.95377 1 1 C 1S 0.05216 0.36040 0.00457 -0.17437 0.33669 2 1PX -0.01984 -0.06116 -0.00740 -0.00434 0.06288 3 1PY -0.00876 -0.05904 0.01202 0.01230 -0.08170 4 1PZ 0.00919 0.05085 0.00203 0.05102 -0.04070 5 2 C 1S 0.08148 0.34657 0.03992 0.03062 -0.07367 6 1PX -0.02026 0.03895 -0.01924 -0.03358 0.12595 7 1PY -0.02870 -0.10471 0.00542 -0.04482 0.02055 8 1PZ -0.00210 0.01107 -0.00465 0.14473 -0.11425 9 3 C 1S 0.07910 0.31921 0.01427 0.32216 -0.28981 10 1PX -0.00689 0.04333 -0.00530 -0.00473 0.02801 11 1PY -0.01323 -0.05051 0.01858 -0.09618 0.04727 12 1PZ -0.03392 -0.10926 -0.00979 0.01147 0.01068 13 4 C 1S 0.07653 0.31830 -0.03066 0.36205 -0.24648 14 1PX -0.00709 0.03992 0.00037 -0.00524 0.03872 15 1PY 0.01686 0.06192 0.01372 0.06713 -0.07596 16 1PZ -0.03100 -0.10333 0.01544 0.00006 -0.01450 17 5 C 1S 0.07462 0.33882 -0.05456 0.11196 0.02440 18 1PX -0.01866 0.02928 0.01256 -0.03973 0.12946 19 1PY 0.02705 0.10784 -0.00119 0.03032 -0.00680 20 1PZ 0.00076 0.01858 0.00313 0.14770 -0.11848 21 6 C 1S 0.05094 0.35664 -0.02791 -0.13561 0.39084 22 1PX -0.01920 -0.06231 0.00875 -0.01459 0.04350 23 1PY 0.00749 0.05286 0.00852 -0.04043 0.05578 24 1PZ 0.00969 0.05562 -0.00434 0.05727 -0.02434 25 7 H 1S 0.02107 0.13670 0.00472 -0.10568 0.15194 26 8 H 1S 0.02904 0.11202 0.02498 -0.01028 -0.03299 27 9 H 1S 0.02584 0.09127 0.00887 0.13378 -0.12341 28 10 H 1S 0.02451 0.09093 -0.01304 0.15121 -0.10491 29 11 H 1S 0.02592 0.10794 -0.02779 0.02795 0.01403 30 12 H 1S 0.02074 0.13539 -0.01350 -0.08727 0.17677 31 13 C 1S 0.32740 -0.12182 0.01412 0.32971 0.29435 32 1PX 0.15177 -0.02414 0.00010 -0.02645 -0.03173 33 1PY 0.00435 0.00424 0.24835 0.00238 0.00657 34 1PZ -0.11820 0.03800 0.00667 0.03184 -0.00046 35 14 C 1S 0.29988 0.07435 -0.15741 -0.33658 -0.24148 36 1PX -0.13989 0.09945 0.11758 -0.00031 0.00477 37 1PY 0.06467 0.02410 0.11984 -0.07928 -0.06212 38 1PZ 0.10182 -0.00637 -0.07258 0.05343 0.00335 39 15 C 1S 0.29517 0.09155 0.16125 -0.34963 -0.25870 40 1PX -0.13437 0.09594 -0.12598 -0.00592 -0.00366 41 1PY -0.07803 -0.01149 0.10493 0.06456 0.04960 42 1PZ 0.08944 -0.00006 0.07960 0.06295 0.00792 43 16 H 1S 0.10655 -0.03285 0.00478 0.16439 0.11998 44 17 H 1S 0.07449 0.05288 -0.06684 -0.15184 -0.08549 45 18 H 1S 0.07471 0.05846 0.06618 -0.16543 -0.10101 46 19 H 1S 0.09838 -0.04751 0.00500 0.15247 0.14414 47 20 O 1S 0.47911 -0.16311 -0.61519 0.04371 0.06162 48 1PX 0.06465 0.03038 -0.06335 -0.15912 -0.14731 49 1PY 0.21329 -0.05337 -0.08367 0.03807 0.04146 50 1PZ -0.01811 -0.00988 0.02666 0.13966 0.10073 51 21 O 1S 0.46099 -0.12853 0.63096 0.05366 0.08107 52 1PX 0.06797 0.03534 0.06202 -0.16546 -0.15748 53 1PY -0.20691 0.05057 -0.09232 -0.05702 -0.05876 54 1PZ -0.02988 -0.00888 -0.02684 0.13833 0.10071 55 22 H 1S 0.01701 0.13975 0.00147 -0.06851 0.15722 56 23 H 1S 0.01646 0.13744 -0.01097 -0.05212 0.18301 6 7 8 9 10 O O O O O Eigenvalues -- -0.94456 -0.86784 -0.80131 -0.78758 -0.76535 1 1 C 1S 0.26855 -0.06306 0.02257 0.35792 -0.13760 2 1PX -0.06450 -0.03221 0.01468 0.02769 -0.17100 3 1PY 0.13774 0.00638 -0.00140 0.18865 0.14407 4 1PZ 0.05741 -0.01869 0.02836 -0.03135 0.11957 5 2 C 1S 0.44776 -0.02347 0.06325 -0.06613 0.36804 6 1PX 0.03418 -0.03345 0.03752 0.18453 -0.01416 7 1PY 0.01908 -0.00639 -0.02036 0.01480 0.13476 8 1PZ 0.02016 -0.03334 0.10623 -0.23018 -0.02086 9 3 C 1S 0.22046 -0.04503 0.14167 -0.27267 -0.19908 10 1PX 0.02662 -0.02091 0.01118 0.03130 0.06477 11 1PY 0.16442 -0.00042 0.07273 -0.18641 0.23100 12 1PZ -0.08766 -0.00446 0.00281 0.01299 -0.20773 13 4 C 1S -0.22801 -0.03592 -0.11389 0.27717 -0.19792 14 1PX -0.03579 -0.01846 -0.02357 -0.01587 0.08074 15 1PY 0.15476 -0.00742 0.09897 -0.18096 -0.21191 16 1PZ 0.09960 -0.00721 0.02415 -0.01648 -0.22332 17 5 C 1S -0.44375 -0.01071 -0.10925 0.04764 0.36438 18 1PX -0.01325 -0.02899 -0.02638 -0.18123 -0.01866 19 1PY 0.01737 0.00201 0.00671 -0.00816 -0.13454 20 1PZ -0.01905 -0.02664 -0.09590 0.23589 -0.03248 21 6 C 1S -0.22589 -0.05329 -0.00440 -0.34820 -0.15115 22 1PX 0.06158 -0.03175 0.00129 -0.03077 -0.16145 23 1PY 0.15383 -0.01289 0.01915 0.19231 -0.15713 24 1PZ -0.04607 -0.01692 -0.03686 0.04162 0.10850 25 7 H 1S 0.12476 -0.01304 -0.01118 0.21854 -0.09017 26 8 H 1S 0.21362 -0.01169 0.00593 -0.03338 0.25038 27 9 H 1S 0.09995 -0.01627 0.08300 -0.17557 -0.13866 28 10 H 1S -0.10243 -0.01194 -0.06746 0.17881 -0.13834 29 11 H 1S -0.21338 -0.00315 -0.04024 0.02035 0.25147 30 12 H 1S -0.10917 -0.00802 0.02061 -0.21216 -0.09419 31 13 C 1S 0.06503 0.44529 0.00387 0.00112 0.03934 32 1PX -0.00652 -0.09668 -0.00584 -0.00313 -0.02329 33 1PY -0.06671 -0.01095 0.28164 0.06510 0.01988 34 1PZ 0.00369 0.08213 0.01197 -0.00105 0.01868 35 14 C 1S -0.13646 0.24720 0.35086 0.06036 -0.02172 36 1PX -0.04481 0.12838 -0.02072 -0.01323 0.05595 37 1PY 0.04603 0.21969 -0.22865 -0.03798 -0.09577 38 1PZ 0.00656 -0.08950 -0.05252 0.01114 0.02826 39 15 C 1S 0.02930 0.24952 -0.33873 -0.05560 -0.06201 40 1PX 0.05635 0.12954 0.02860 0.01301 0.06740 41 1PY 0.07156 -0.20703 -0.23949 -0.03928 0.06547 42 1PZ 0.01489 -0.10939 0.03119 -0.02518 0.04450 43 16 H 1S 0.03137 0.23493 0.00235 -0.00226 0.01929 44 17 H 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22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.12677 32 1PX 0.00000 0.96844 33 1PY 0.00000 0.00000 0.68831 34 1PZ 0.00000 0.00000 0.00000 1.00314 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12952 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 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 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1S 0.87180 47 20 O 1S 0.00000 1.85657 48 1PX 0.00000 0.00000 1.45448 49 1PY 0.00000 0.00000 0.00000 1.40769 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.70093 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 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 O 1S 1.85785 52 1PX 0.00000 1.45139 53 1PY 0.00000 0.00000 1.39549 54 1PZ 0.00000 0.00000 0.00000 1.72689 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85750 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85819 Gross orbital populations: 1 1 1 C 1S 1.08708 2 1PX 1.07514 3 1PY 1.00476 4 1PZ 1.10109 5 2 C 1S 1.12088 6 1PX 0.95206 7 1PY 1.04861 8 1PZ 0.96248 9 3 C 1S 1.10399 10 1PX 1.06013 11 1PY 0.99917 12 1PZ 1.02365 13 4 C 1S 1.10299 14 1PX 1.04149 15 1PY 1.00222 16 1PZ 1.01596 17 5 C 1S 1.12058 18 1PX 0.96719 19 1PY 1.04848 20 1PZ 0.97306 21 6 C 1S 1.08556 22 1PX 1.08005 23 1PY 0.99722 24 1PZ 1.09832 25 7 H 1S 0.87053 26 8 H 1S 0.86844 27 9 H 1S 0.85588 28 10 H 1S 0.85763 29 11 H 1S 0.86757 30 12 H 1S 0.87104 31 13 C 1S 1.12677 32 1PX 0.96844 33 1PY 0.68831 34 1PZ 1.00314 35 14 C 1S 1.12952 36 1PX 0.89164 37 1PY 0.97272 38 1PZ 1.00204 39 15 C 1S 1.13053 40 1PX 0.88580 41 1PY 0.97929 42 1PZ 0.99528 43 16 H 1S 0.87354 44 17 H 1S 0.82426 45 18 H 1S 0.82666 46 19 H 1S 0.87180 47 20 O 1S 1.85657 48 1PX 1.45448 49 1PY 1.40769 50 1PZ 1.70093 51 21 O 1S 1.85785 52 1PX 1.45139 53 1PY 1.39549 54 1PZ 1.72689 55 22 H 1S 0.85750 56 23 H 1S 0.85819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.084032 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.186951 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162668 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.109316 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261149 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870530 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855881 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857628 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867566 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871044 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.786658 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.995923 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.990900 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873543 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824256 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826663 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871801 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.419674 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.431618 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857496 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858192 Mulliken charges: 1 1 C -0.268073 2 C -0.084032 3 C -0.186951 4 C -0.162668 5 C -0.109316 6 C -0.261149 7 H 0.129470 8 H 0.131562 9 H 0.144119 10 H 0.142372 11 H 0.132434 12 H 0.128956 13 C 0.213342 14 C 0.004077 15 C 0.009100 16 H 0.126457 17 H 0.175744 18 H 0.173337 19 H 0.128199 20 O -0.419674 21 O -0.431618 22 H 0.142504 23 H 0.141808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003901 2 C 0.047530 3 C -0.042832 4 C -0.020296 5 C 0.023118 6 C 0.009615 13 C 0.467998 14 C 0.179821 15 C 0.182438 20 O -0.419674 21 O -0.431618 APT charges: 1 1 C -0.276324 2 C -0.014614 3 C -0.250440 4 C -0.189364 5 C -0.051033 6 C -0.273458 7 H 0.119829 8 H 0.127211 9 H 0.158943 10 H 0.153489 11 H 0.119712 12 H 0.119837 13 C 0.387360 14 C 0.179418 15 C 0.115845 16 H 0.059792 17 H 0.152356 18 H 0.166982 19 H 0.104699 20 O -0.605931 21 O -0.580015 22 H 0.137456 23 H 0.138236 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019039 2 C 0.112596 3 C -0.091498 4 C -0.035876 5 C 0.068679 6 C -0.015386 13 C 0.551851 14 C 0.331774 15 C 0.282827 20 O -0.605931 21 O -0.580015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1410 Y= 0.0259 Z= -0.8256 Tot= 1.4086 N-N= 3.820946262515D+02 E-N=-6.879823880531D+02 KE=-3.752781035442D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165717 -1.023453 2 O -1.086661 -1.118330 3 O -1.057603 -0.868535 4 O -0.964404 -0.968662 5 O -0.953768 -0.969907 6 O -0.944563 -0.982336 7 O -0.867843 -0.803204 8 O -0.801308 -0.736095 9 O -0.787578 -0.818116 10 O -0.765349 -0.794269 11 O -0.658261 -0.632974 12 O -0.634291 -0.606504 13 O -0.621656 -0.603543 14 O -0.602424 -0.640140 15 O -0.583740 -0.555625 16 O -0.567894 -0.543699 17 O -0.552609 -0.507546 18 O -0.528678 -0.499392 19 O -0.503041 -0.524540 20 O -0.499037 -0.497172 21 O -0.493803 -0.487226 22 O -0.486425 -0.344077 23 O -0.464289 -0.424979 24 O -0.461434 -0.459519 25 O -0.444057 -0.405333 26 O -0.429229 -0.448302 27 O -0.423825 -0.445290 28 O -0.388816 -0.382032 29 O -0.311002 -0.358734 30 O -0.296306 -0.314370 31 V 0.011041 -0.295573 32 V 0.022871 -0.289923 33 V 0.060966 -0.190664 34 V 0.083327 -0.151164 35 V 0.089622 -0.257262 36 V 0.113390 -0.133713 37 V 0.144024 -0.214532 38 V 0.148869 -0.227397 39 V 0.162200 -0.162736 40 V 0.167816 -0.151109 41 V 0.173806 -0.218955 42 V 0.184780 -0.270299 43 V 0.185706 -0.197319 44 V 0.188700 -0.266761 45 V 0.192202 -0.245695 46 V 0.199720 -0.226157 47 V 0.207123 -0.256773 48 V 0.208448 -0.243507 49 V 0.212225 -0.257111 50 V 0.217899 -0.269638 51 V 0.219280 -0.262253 52 V 0.227136 -0.263270 53 V 0.230085 -0.261875 54 V 0.236071 -0.243629 55 V 0.239546 -0.244179 56 V 0.241242 -0.217986 Total kinetic energy from orbitals=-3.752781035442D+01 Exact polarizability: 84.587 -0.518 86.459 3.694 1.158 77.504 Approx polarizability: 57.695 -0.632 82.866 1.273 1.672 69.010 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 --- -939.0626 -0.2407 -0.0767 -0.0135 2.9801 8.7349 Low frequencies --- 10.1641 76.8343 123.7195 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.2297571 6.7280272 9.8847377 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 -- -939.0626 76.8274 123.7190 Red. masses -- 6.6595 3.9596 4.6896 Frc consts -- 3.4601 0.0138 0.0423 IR Inten -- 0.6326 0.1698 0.6059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -0.07 -0.08 -0.11 -0.06 -0.12 2 6 0.25 0.07 0.26 0.16 0.07 0.00 -0.18 -0.10 -0.16 3 6 0.02 0.11 -0.06 0.08 0.12 0.00 -0.04 -0.03 -0.05 4 6 0.03 -0.10 -0.06 -0.10 0.12 0.01 0.07 -0.03 0.06 5 6 0.22 -0.07 0.22 -0.18 0.06 0.00 0.22 -0.10 0.17 6 6 -0.01 0.00 0.00 -0.03 -0.08 0.07 0.13 -0.07 0.11 7 1 -0.08 0.00 0.01 -0.08 -0.17 -0.12 -0.21 -0.23 -0.18 8 1 0.01 0.01 -0.01 0.25 0.08 -0.04 -0.13 -0.08 -0.13 9 1 -0.20 -0.06 -0.08 0.15 0.19 0.00 -0.03 0.00 -0.07 10 1 -0.20 0.04 -0.08 -0.17 0.18 0.02 0.07 0.00 0.09 11 1 0.05 -0.02 0.01 -0.28 0.07 0.03 0.22 -0.10 0.17 12 1 -0.07 -0.01 0.01 0.09 -0.18 0.10 0.21 -0.23 0.16 13 6 -0.02 0.00 0.01 0.01 -0.17 0.00 -0.02 0.01 -0.01 14 6 -0.23 0.13 -0.20 0.06 0.07 -0.05 -0.05 0.13 -0.08 15 6 -0.26 -0.13 -0.23 -0.05 0.06 0.05 0.03 0.12 0.09 16 1 0.00 0.00 0.01 0.02 -0.30 -0.01 -0.03 -0.12 -0.01 17 1 0.27 -0.12 0.30 0.07 0.18 -0.15 0.16 0.13 0.04 18 1 0.28 0.13 0.30 -0.08 0.17 0.15 -0.17 0.13 0.00 19 1 -0.02 0.00 0.01 0.01 -0.15 0.01 -0.02 0.03 -0.02 20 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 0.06 -0.13 21 8 0.00 0.01 0.01 -0.02 -0.07 0.16 -0.02 0.05 0.12 22 1 0.04 -0.01 -0.06 0.10 -0.06 -0.24 -0.16 0.15 -0.21 23 1 0.02 0.02 -0.05 -0.10 -0.09 0.24 0.17 0.14 0.18 4 5 6 A A A Frequencies -- 158.5581 181.7410 204.5021 Red. masses -- 2.9539 2.2383 3.5109 Frc consts -- 0.0438 0.0436 0.0865 IR Inten -- 2.9931 0.2262 7.6041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.07 -0.01 0.10 -0.09 0.00 -0.04 2 6 0.06 0.01 0.03 -0.05 0.01 -0.07 0.00 -0.01 0.09 3 6 0.14 0.01 0.06 -0.05 0.06 -0.03 0.14 -0.01 0.13 4 6 0.14 0.02 0.06 0.04 0.07 0.05 0.12 -0.01 0.11 5 6 0.04 0.01 0.03 0.04 0.01 0.08 -0.03 0.00 0.05 6 6 -0.03 0.00 -0.07 -0.10 -0.01 -0.10 -0.07 0.00 -0.01 7 1 -0.04 0.02 -0.03 0.36 0.14 0.15 -0.23 -0.02 -0.04 8 1 0.05 0.01 0.04 -0.06 0.01 -0.13 -0.02 -0.01 0.12 9 1 0.19 0.01 0.09 -0.11 0.09 -0.07 0.27 -0.01 0.21 10 1 0.21 0.02 0.11 0.12 0.09 0.11 0.23 -0.02 0.17 11 1 0.04 0.01 0.05 0.07 -0.01 0.16 -0.06 0.00 0.05 12 1 -0.14 0.02 -0.07 -0.41 0.13 -0.12 -0.10 -0.03 0.00 13 6 -0.22 0.00 -0.21 0.04 -0.03 0.03 0.10 0.00 0.08 14 6 0.00 -0.01 0.09 -0.03 -0.02 -0.04 0.03 0.00 0.01 15 6 0.01 -0.01 0.09 0.04 -0.02 0.02 0.01 0.01 0.00 16 1 -0.55 -0.02 -0.16 0.11 -0.12 0.01 0.51 0.03 0.02 17 1 0.03 -0.01 0.09 0.02 -0.03 0.00 0.08 0.01 0.02 18 1 0.04 -0.02 0.10 -0.01 -0.03 -0.02 0.09 0.00 0.03 19 1 -0.12 0.03 -0.53 0.01 0.05 0.11 -0.01 -0.03 0.46 20 8 -0.06 -0.01 -0.01 -0.07 -0.01 -0.11 -0.09 0.02 -0.16 21 8 -0.03 0.00 0.02 0.06 -0.02 0.07 -0.11 0.00 -0.20 22 1 0.03 -0.02 -0.08 0.02 -0.19 0.38 -0.05 0.03 -0.17 23 1 0.00 -0.02 -0.18 -0.04 -0.16 -0.41 -0.05 0.03 -0.03 7 8 9 A A A Frequencies -- 223.9765 258.2652 359.1936 Red. masses -- 4.5844 4.4371 2.9037 Frc consts -- 0.1355 0.1744 0.2207 IR Inten -- 0.4300 5.9073 2.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.05 0.23 -0.02 0.10 0.01 0.00 0.10 2 6 -0.02 -0.04 -0.03 0.09 -0.01 -0.09 -0.11 -0.02 -0.06 3 6 -0.03 -0.01 -0.01 0.04 0.01 -0.09 0.14 0.00 0.04 4 6 0.02 -0.01 0.04 0.04 0.01 -0.08 0.16 0.00 0.06 5 6 0.00 -0.05 0.05 0.07 0.01 -0.08 -0.11 0.01 -0.06 6 6 -0.10 -0.10 -0.09 0.20 -0.02 0.06 0.01 -0.01 0.09 7 1 0.19 -0.01 0.09 0.45 0.01 0.11 0.21 0.02 0.10 8 1 0.06 -0.02 -0.03 0.11 -0.01 -0.13 -0.26 -0.06 -0.14 9 1 -0.04 0.01 -0.02 0.00 0.02 -0.11 0.29 0.00 0.13 10 1 0.05 0.01 0.07 -0.01 0.01 -0.11 0.35 0.01 0.16 11 1 -0.06 -0.05 0.09 0.05 0.02 -0.10 -0.28 0.05 -0.14 12 1 -0.34 -0.01 -0.11 0.32 0.01 0.05 0.22 -0.01 0.09 13 6 0.01 -0.06 -0.03 -0.10 -0.02 0.08 0.00 0.00 -0.02 14 6 0.08 0.17 -0.02 -0.07 0.02 0.08 -0.10 0.01 -0.15 15 6 -0.06 0.17 0.01 -0.09 0.03 0.09 -0.09 0.00 -0.15 16 1 -0.05 0.07 -0.01 0.10 0.01 0.05 -0.08 0.00 -0.01 17 1 0.13 0.24 -0.06 -0.04 0.04 0.08 -0.13 0.00 -0.15 18 1 -0.12 0.23 0.05 -0.08 0.03 0.09 -0.12 0.02 -0.14 19 1 0.03 -0.29 -0.09 -0.15 -0.07 0.27 0.02 0.01 -0.10 20 8 0.27 0.01 0.13 -0.15 0.01 -0.03 0.03 -0.01 0.04 21 8 -0.20 0.02 -0.11 -0.23 -0.02 -0.08 0.03 0.01 0.04 22 1 0.01 -0.25 0.22 0.16 -0.07 0.32 -0.07 -0.03 0.30 23 1 -0.06 -0.22 -0.34 0.14 -0.06 0.19 -0.06 0.00 0.31 10 11 12 A A A Frequencies -- 456.1097 527.0789 534.2398 Red. masses -- 2.5114 4.8642 4.4955 Frc consts -- 0.3078 0.7962 0.7560 IR Inten -- 1.2143 1.3829 1.4709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.16 -0.18 0.11 0.05 0.10 -0.02 2 6 -0.07 -0.01 -0.05 -0.12 0.04 0.09 -0.01 -0.01 -0.10 3 6 0.20 0.03 0.08 -0.01 0.13 0.16 0.14 -0.10 -0.10 4 6 -0.19 0.02 -0.08 0.01 0.14 -0.17 -0.11 -0.12 0.04 5 6 0.07 -0.02 0.05 0.09 0.02 -0.10 -0.01 -0.09 0.08 6 6 0.00 0.03 0.00 0.15 -0.17 -0.11 -0.09 0.09 0.06 7 1 0.12 0.06 0.02 -0.15 -0.12 0.14 0.22 0.12 -0.02 8 1 -0.07 -0.01 -0.01 -0.09 0.02 -0.09 -0.18 -0.05 -0.05 9 1 0.58 0.09 0.26 0.16 0.02 0.30 0.30 -0.03 -0.04 10 1 -0.55 0.07 -0.24 -0.13 0.05 -0.29 -0.24 -0.02 0.03 11 1 0.08 -0.02 0.02 0.05 -0.01 0.07 0.15 -0.10 0.03 12 1 -0.13 0.05 0.00 0.19 -0.12 -0.13 -0.20 0.11 0.05 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 14 6 -0.09 -0.01 -0.09 0.14 -0.02 0.14 0.21 0.00 0.23 15 6 0.08 -0.01 0.07 -0.12 -0.01 -0.13 -0.19 0.02 -0.20 16 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 17 1 -0.03 -0.03 -0.02 0.18 -0.06 0.19 0.30 -0.05 0.30 18 1 0.01 -0.03 0.01 -0.13 -0.05 -0.16 -0.25 -0.04 -0.26 19 1 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.04 0.00 20 8 0.02 -0.03 0.03 -0.02 0.03 -0.05 -0.01 0.04 -0.07 21 8 -0.01 -0.02 -0.03 0.03 0.03 0.05 0.01 0.04 0.07 22 1 -0.06 0.02 0.14 -0.20 -0.17 0.20 0.01 0.05 0.12 23 1 0.05 0.03 -0.14 0.17 -0.10 -0.15 -0.06 0.08 -0.04 13 14 15 A A A Frequencies -- 570.8581 695.7144 768.3889 Red. masses -- 5.8352 6.8220 1.2658 Frc consts -- 1.1204 1.9455 0.4403 IR Inten -- 3.3130 0.3939 15.2164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.03 0.11 -0.01 0.00 0.01 0.04 0.00 0.08 2 6 -0.04 0.34 0.00 0.00 0.02 0.01 0.00 0.04 0.00 3 6 0.07 0.04 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.12 0.00 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 -0.03 -0.34 -0.03 0.00 -0.02 0.00 0.01 -0.03 0.00 6 6 -0.15 -0.04 0.12 -0.01 0.00 0.00 0.05 -0.01 0.08 7 1 0.04 -0.06 0.07 -0.03 -0.01 0.00 -0.34 -0.27 -0.04 8 1 -0.02 0.33 0.04 0.03 0.02 0.05 0.05 0.05 0.03 9 1 0.03 -0.18 -0.08 0.03 -0.01 0.02 0.08 -0.02 0.04 10 1 0.16 0.19 -0.02 0.03 0.01 0.02 0.06 0.01 0.03 11 1 -0.03 -0.32 0.01 0.05 -0.03 0.05 0.03 -0.03 0.00 12 1 0.09 0.03 0.08 -0.02 0.01 0.00 -0.37 0.24 -0.01 13 6 0.01 0.00 -0.01 -0.22 -0.01 0.18 0.00 -0.01 0.00 14 6 0.02 0.00 0.05 0.14 0.03 -0.12 -0.01 -0.01 -0.01 15 6 0.10 -0.01 0.13 0.15 -0.02 -0.13 -0.02 0.03 -0.04 16 1 0.02 0.00 -0.01 -0.43 -0.02 0.22 0.00 0.01 0.00 17 1 0.07 0.03 0.05 -0.14 -0.33 0.09 -0.25 0.10 -0.23 18 1 0.16 -0.02 0.13 -0.17 0.30 0.08 -0.17 -0.04 -0.17 19 1 0.01 0.01 0.00 -0.22 -0.01 0.12 0.00 0.01 0.00 20 8 0.01 -0.01 0.00 0.00 0.37 0.01 -0.02 -0.01 0.01 21 8 0.01 -0.01 -0.02 0.01 -0.37 -0.01 0.00 0.00 0.00 22 1 -0.11 -0.12 0.18 0.00 0.00 -0.02 0.09 0.26 -0.33 23 1 -0.14 0.11 0.27 0.00 0.00 -0.02 0.10 -0.23 -0.37 16 17 18 A A A Frequencies -- 777.9520 787.6123 822.8995 Red. masses -- 5.0237 1.1756 2.0139 Frc consts -- 1.7914 0.4297 0.8035 IR Inten -- 1.2259 47.0690 19.9952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 0.00 -0.01 -0.02 0.09 0.03 0.01 2 6 -0.04 0.06 -0.02 0.03 0.01 0.01 0.01 -0.11 0.01 3 6 0.02 -0.04 -0.05 -0.06 -0.01 0.00 -0.02 0.05 0.10 4 6 0.01 -0.05 0.06 -0.06 0.01 -0.02 0.02 0.06 -0.10 5 6 0.03 0.07 0.03 0.01 -0.02 0.00 -0.04 -0.09 -0.04 6 6 0.04 -0.03 -0.02 -0.01 0.01 -0.02 -0.07 0.03 0.02 7 1 0.09 0.00 0.00 0.09 0.07 0.02 -0.16 -0.03 -0.02 8 1 0.16 0.09 0.17 0.34 0.08 0.22 -0.21 -0.15 -0.20 9 1 -0.01 -0.05 -0.05 0.39 0.06 0.20 -0.17 0.01 0.02 10 1 -0.20 -0.04 -0.06 0.41 -0.05 0.19 0.18 0.02 -0.03 11 1 -0.39 0.16 -0.29 0.45 -0.11 0.28 0.13 -0.12 0.11 12 1 -0.01 -0.07 0.00 0.13 -0.07 0.01 0.03 0.11 -0.01 13 6 0.01 -0.16 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 14 6 -0.11 0.23 0.17 -0.03 0.00 -0.01 -0.08 0.07 0.03 15 6 0.11 0.23 -0.14 -0.01 0.04 -0.04 0.07 0.06 -0.02 16 1 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 17 1 -0.09 0.23 0.19 -0.12 0.03 -0.08 0.40 -0.17 0.49 18 1 0.20 0.26 -0.07 -0.10 0.01 -0.11 -0.17 -0.06 -0.25 19 1 0.00 0.16 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 20 8 -0.15 -0.13 0.08 -0.02 -0.02 0.01 0.00 -0.02 0.00 21 8 0.16 -0.13 -0.09 0.01 0.00 0.00 0.01 -0.02 0.00 22 1 -0.10 -0.07 0.15 0.01 -0.08 0.07 0.14 0.13 -0.25 23 1 0.07 0.01 -0.07 -0.03 0.07 0.13 -0.13 -0.05 0.13 19 20 21 A A A Frequencies -- 851.3985 872.2452 929.6692 Red. masses -- 1.3717 1.2435 1.6371 Frc consts -- 0.5859 0.5574 0.8336 IR Inten -- 8.9461 26.6663 0.8874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.02 0.01 0.00 -0.03 -0.06 0.08 2 6 -0.02 0.06 -0.01 -0.03 -0.07 -0.02 -0.01 0.05 -0.01 3 6 -0.03 -0.03 -0.07 -0.04 0.03 -0.01 0.13 -0.03 -0.04 4 6 -0.04 -0.04 0.02 -0.02 0.01 -0.05 -0.07 -0.04 0.03 5 6 -0.02 0.08 -0.01 -0.01 -0.02 -0.01 -0.04 0.10 -0.03 6 6 0.05 -0.01 0.00 0.01 0.02 0.02 0.01 -0.01 -0.04 7 1 -0.05 -0.10 -0.01 -0.02 -0.06 -0.03 -0.17 -0.15 0.03 8 1 0.13 0.08 0.08 -0.18 -0.09 -0.17 -0.29 -0.01 -0.17 9 1 0.33 0.01 0.11 0.27 0.09 0.12 -0.33 -0.07 -0.26 10 1 0.23 -0.07 0.14 0.25 0.01 0.10 0.12 -0.05 0.11 11 1 -0.21 0.12 -0.18 -0.01 -0.02 -0.03 0.61 -0.04 0.33 12 1 -0.08 0.06 -0.03 -0.08 0.09 0.00 0.11 0.02 -0.05 13 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 14 6 -0.04 0.00 -0.02 0.05 0.02 0.02 -0.01 0.02 -0.01 15 6 0.03 -0.03 0.03 -0.04 -0.02 0.01 0.00 0.01 0.01 16 1 0.01 -0.02 0.00 0.00 0.03 0.01 0.00 0.00 0.00 17 1 0.49 -0.29 0.50 0.00 0.06 -0.03 0.03 -0.05 0.07 18 1 -0.02 -0.05 -0.01 0.54 0.29 0.56 0.13 0.09 0.13 19 1 0.01 -0.03 -0.01 0.00 0.05 -0.01 0.01 0.00 0.00 20 8 0.03 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 21 8 -0.02 0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 22 1 -0.04 0.05 -0.01 -0.02 0.14 -0.04 0.00 0.01 -0.06 23 1 0.04 -0.14 -0.13 0.00 -0.06 -0.05 -0.05 -0.11 0.05 22 23 24 A A A Frequencies -- 948.2370 958.9708 969.6595 Red. masses -- 1.4767 1.4809 2.0549 Frc consts -- 0.7823 0.8024 1.1384 IR Inten -- 1.5694 0.0563 56.5465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.02 0.06 0.01 0.04 0.01 0.00 0.01 2 6 -0.02 -0.07 -0.05 0.00 0.05 0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.10 -0.02 -0.06 0.00 0.00 -0.01 4 6 0.12 0.02 0.00 0.08 -0.03 0.06 0.00 0.00 0.01 5 6 -0.03 0.04 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 6 6 -0.05 0.06 0.07 -0.04 -0.03 -0.06 0.00 0.00 -0.02 7 1 0.00 -0.13 -0.02 -0.18 -0.03 0.03 -0.05 0.01 0.02 8 1 0.55 0.05 0.26 -0.34 -0.03 -0.20 -0.05 -0.01 -0.05 9 1 -0.01 0.02 -0.04 0.49 0.01 0.25 0.02 0.00 0.00 10 1 -0.42 0.02 -0.29 -0.45 0.00 -0.21 -0.01 0.00 0.01 11 1 0.31 -0.03 0.14 0.13 -0.01 0.13 0.02 -0.01 0.03 12 1 -0.10 0.16 0.02 0.20 -0.08 -0.04 0.04 0.01 -0.02 13 6 0.01 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.22 0.02 14 6 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.03 0.01 -0.01 15 6 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.04 0.00 0.02 16 1 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.04 0.00 17 1 0.11 -0.15 0.16 -0.04 0.02 -0.02 0.38 0.33 -0.14 18 1 0.09 0.17 0.20 0.02 -0.05 -0.04 -0.39 0.26 0.13 19 1 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 0.63 0.03 20 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.12 -0.01 21 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.12 -0.01 22 1 -0.08 0.07 0.05 0.16 -0.03 -0.21 0.02 -0.01 -0.02 23 1 -0.07 -0.06 0.02 -0.12 -0.05 0.20 -0.02 -0.01 0.02 25 26 27 A A A Frequencies -- 992.3768 996.8027 1007.2776 Red. masses -- 1.4940 2.3344 1.6841 Frc consts -- 0.8668 1.3666 1.0068 IR Inten -- 0.7541 3.9528 1.9559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.09 0.15 -0.12 0.03 0.04 0.12 2 6 0.01 -0.01 0.00 -0.08 0.08 0.04 -0.05 -0.05 -0.05 3 6 0.00 0.00 -0.01 -0.01 -0.02 0.05 0.05 0.01 -0.02 4 6 0.00 0.00 0.00 0.03 0.01 0.03 -0.04 0.02 0.04 5 6 0.01 0.01 0.00 -0.10 -0.06 0.00 0.01 -0.08 0.05 6 6 -0.01 0.02 0.01 0.12 -0.14 -0.03 0.01 -0.01 -0.14 7 1 -0.02 -0.02 0.01 0.23 0.11 -0.10 -0.39 0.13 0.14 8 1 0.02 -0.01 -0.05 -0.12 0.09 0.39 0.34 0.05 0.25 9 1 0.02 0.02 -0.01 -0.14 -0.18 0.08 -0.06 0.15 -0.16 10 1 0.02 -0.01 0.00 -0.17 0.07 -0.02 -0.04 0.20 0.17 11 1 0.01 0.02 -0.05 0.06 -0.14 0.43 -0.30 -0.02 -0.01 12 1 0.00 0.02 0.00 -0.08 -0.14 -0.01 0.40 0.12 -0.17 13 6 0.12 0.00 0.14 0.05 0.00 0.02 0.02 -0.01 -0.01 14 6 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.02 -0.02 15 6 -0.02 0.00 0.02 -0.01 0.02 -0.03 -0.02 0.00 -0.01 16 1 -0.63 0.01 0.20 -0.12 0.00 0.03 -0.01 0.06 0.00 17 1 0.02 0.07 -0.03 0.08 -0.17 0.15 -0.01 -0.07 0.03 18 1 0.01 -0.07 -0.04 0.08 0.19 0.18 0.01 0.10 0.11 19 1 0.31 0.01 -0.64 0.08 0.02 -0.14 0.02 -0.04 -0.03 20 8 -0.02 0.00 -0.05 -0.02 -0.02 0.01 -0.02 0.00 0.01 21 8 -0.02 0.00 -0.05 -0.02 0.01 0.01 0.00 0.01 0.00 22 1 0.00 -0.02 0.00 -0.02 0.17 0.05 0.08 0.17 -0.19 23 1 -0.01 0.03 0.01 0.08 -0.24 -0.16 -0.06 0.06 0.17 28 29 30 A A A Frequencies -- 1036.9282 1043.5355 1049.6033 Red. masses -- 1.1207 1.8076 2.1190 Frc consts -- 0.7099 1.1598 1.3754 IR Inten -- 4.6023 34.6687 12.5091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.13 -0.01 -0.01 2 6 0.01 0.00 0.00 0.01 0.02 0.00 -0.13 0.07 -0.02 3 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.06 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 5 6 -0.01 0.00 0.00 0.05 0.02 0.01 0.12 0.08 0.03 6 6 0.00 0.00 0.01 -0.03 0.01 0.02 -0.13 -0.02 0.01 7 1 0.01 0.01 0.00 0.00 -0.02 0.00 0.03 -0.28 -0.12 8 1 -0.03 -0.01 -0.03 -0.11 -0.01 -0.10 0.16 0.12 0.23 9 1 0.01 0.00 0.00 0.01 -0.05 0.04 -0.18 -0.30 0.11 10 1 -0.01 0.00 0.00 0.07 -0.08 -0.03 0.18 -0.27 -0.14 11 1 0.02 -0.01 0.02 -0.08 0.04 -0.11 -0.13 0.12 -0.15 12 1 -0.01 0.01 0.00 -0.04 -0.09 0.05 0.01 -0.25 0.08 13 6 -0.01 0.03 0.00 0.17 0.00 -0.14 -0.03 0.05 0.03 14 6 0.02 0.01 -0.03 0.01 -0.03 0.00 0.00 -0.02 0.03 15 6 -0.02 0.00 0.04 -0.02 0.03 0.02 0.01 -0.02 -0.06 16 1 0.01 0.77 0.03 0.13 0.02 -0.10 -0.04 0.09 0.03 17 1 0.16 0.11 -0.04 -0.36 -0.41 0.18 -0.03 0.06 -0.08 18 1 -0.18 0.08 0.03 -0.44 0.41 0.24 0.21 0.03 0.09 19 1 0.00 -0.56 0.00 0.15 0.04 -0.15 -0.02 -0.14 0.02 20 8 -0.04 -0.02 -0.01 -0.06 0.04 0.04 0.02 -0.03 -0.03 21 8 0.04 -0.03 0.01 -0.04 -0.05 0.03 -0.02 0.00 0.03 22 1 -0.01 -0.01 0.02 0.08 -0.14 -0.05 0.20 -0.06 -0.24 23 1 0.01 0.00 -0.02 0.00 0.08 0.03 -0.22 -0.16 0.26 31 32 33 A A A Frequencies -- 1064.7743 1092.3683 1111.8443 Red. masses -- 3.8212 2.6562 1.7869 Frc consts -- 2.5525 1.8675 1.3015 IR Inten -- 1.3369 22.0093 15.9572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 2 6 0.05 -0.02 0.01 -0.04 0.01 0.01 0.01 -0.08 -0.02 3 6 -0.01 0.00 -0.03 0.00 0.03 0.02 0.02 -0.06 -0.08 4 6 0.01 0.00 0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 5 6 -0.04 -0.02 -0.01 -0.02 -0.01 0.01 0.01 0.09 -0.01 6 6 0.05 0.01 -0.01 0.02 0.00 -0.04 -0.02 -0.07 0.05 7 1 -0.05 0.09 0.05 0.15 -0.20 -0.12 -0.26 0.30 0.17 8 1 -0.11 -0.04 -0.05 0.16 0.04 0.00 -0.14 -0.07 0.39 9 1 0.08 0.15 -0.08 -0.04 -0.02 0.03 0.07 -0.02 -0.08 10 1 -0.07 0.13 0.08 -0.03 0.01 0.03 0.08 0.02 -0.08 11 1 0.04 -0.02 0.01 0.09 -0.02 -0.05 -0.15 0.04 0.36 12 1 0.01 0.07 -0.03 0.15 0.23 -0.12 -0.25 -0.36 0.17 13 6 0.02 0.20 0.00 0.10 0.03 -0.10 0.02 0.01 -0.02 14 6 -0.15 -0.03 0.16 -0.15 0.02 0.13 -0.06 0.00 0.04 15 6 0.20 0.00 -0.19 -0.11 -0.04 0.08 -0.05 -0.01 0.03 16 1 -0.01 0.03 0.00 0.21 -0.01 -0.10 0.07 -0.01 -0.03 17 1 -0.41 -0.06 -0.02 -0.01 0.32 -0.09 0.07 0.13 -0.01 18 1 0.30 0.23 0.17 0.10 -0.32 -0.11 0.10 -0.13 -0.02 19 1 0.03 -0.53 -0.05 0.09 -0.06 -0.10 0.02 -0.02 -0.03 20 8 0.10 -0.06 -0.10 0.07 0.13 -0.03 0.03 0.05 -0.01 21 8 -0.14 -0.04 0.12 0.04 -0.14 -0.01 0.02 -0.05 -0.01 22 1 -0.07 0.02 0.05 -0.19 0.33 0.14 0.13 -0.18 -0.08 23 1 0.10 0.11 -0.08 -0.17 -0.36 0.14 0.10 0.20 -0.06 34 35 36 A A A Frequencies -- 1140.8219 1141.6810 1167.3985 Red. masses -- 1.3632 1.1189 2.5615 Frc consts -- 1.0453 0.8593 2.0568 IR Inten -- 4.6763 1.7725 187.7822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.01 -0.04 0.00 -0.06 -0.01 -0.02 0.00 2 6 0.07 -0.05 0.02 -0.01 -0.01 0.00 0.01 -0.01 0.01 3 6 0.00 -0.03 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 4 6 0.00 0.04 -0.04 0.00 0.01 -0.01 0.00 0.02 -0.01 5 6 0.06 0.05 0.02 0.03 0.01 0.01 0.01 0.01 0.00 6 6 -0.05 -0.04 -0.01 0.03 0.00 0.06 -0.01 0.02 0.00 7 1 0.16 -0.30 -0.14 -0.10 0.39 0.12 0.06 -0.06 -0.02 8 1 -0.24 -0.08 0.24 -0.08 -0.01 0.10 -0.07 -0.02 0.07 9 1 0.08 0.12 -0.09 0.01 0.02 -0.01 0.01 -0.05 0.02 10 1 0.08 -0.10 -0.09 0.01 0.01 0.00 0.01 0.06 0.03 11 1 -0.24 0.04 0.26 0.02 0.02 -0.05 -0.05 0.01 0.06 12 1 0.10 0.21 -0.09 0.07 0.44 -0.10 0.05 0.06 -0.02 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.10 14 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.08 0.01 -0.07 15 6 0.03 0.00 0.00 0.01 0.00 0.00 0.09 -0.01 -0.07 16 1 -0.03 0.00 0.01 0.00 -0.01 0.00 -0.08 0.00 -0.04 17 1 -0.13 -0.07 -0.02 -0.03 0.00 -0.02 0.51 0.43 -0.22 18 1 -0.17 0.05 -0.04 -0.01 0.02 0.01 0.43 -0.33 -0.22 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.03 0.01 0.07 20 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.03 0.11 21 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.10 22 1 -0.27 0.38 0.23 0.16 -0.44 -0.09 0.00 0.00 -0.02 23 1 -0.18 -0.26 0.18 -0.19 -0.55 0.12 0.00 0.00 -0.03 37 38 39 A A A Frequencies -- 1173.5237 1190.1213 1192.3960 Red. masses -- 1.2148 1.0340 1.3315 Frc consts -- 0.9857 0.8629 1.1154 IR Inten -- 3.8174 0.1850 4.0305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.00 3 6 -0.01 0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.04 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.06 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.00 0.06 -0.20 -0.08 0.01 0.00 0.00 8 1 0.04 0.05 -0.02 -0.32 -0.03 0.51 -0.03 -0.01 0.04 9 1 0.05 0.62 -0.28 0.04 0.32 -0.15 0.01 0.06 -0.03 10 1 0.10 -0.60 -0.32 -0.07 0.29 0.17 -0.01 0.05 0.03 11 1 0.04 -0.04 -0.02 0.29 0.02 -0.47 0.02 0.00 -0.03 12 1 0.00 0.00 0.00 0.00 -0.14 0.04 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.06 0.06 -0.04 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.06 0.04 16 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 0.42 0.02 17 1 0.07 0.03 0.00 0.05 0.03 0.00 -0.36 -0.40 0.18 18 1 0.07 -0.02 0.01 -0.05 0.02 0.01 0.39 -0.38 -0.22 19 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.35 0.02 20 8 0.00 0.01 0.01 0.00 0.01 0.00 0.02 -0.05 -0.03 21 8 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.03 -0.06 0.03 22 1 0.06 -0.07 -0.06 0.05 -0.09 -0.01 0.01 -0.01 -0.02 23 1 0.04 0.04 -0.04 -0.01 -0.03 -0.02 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1201.4974 1269.9684 1276.9887 Red. masses -- 1.1071 1.1120 1.5452 Frc consts -- 0.9416 1.0567 1.4846 IR Inten -- 1.9761 15.9322 4.4654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.04 0.04 -0.03 -0.01 0.15 0.01 2 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.03 -0.03 -0.02 3 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 6 6 0.00 -0.04 0.00 -0.05 0.04 0.04 -0.01 -0.14 0.00 7 1 -0.24 0.33 0.14 -0.42 -0.17 -0.08 -0.26 -0.36 -0.16 8 1 0.16 0.00 -0.20 0.03 0.00 -0.05 0.18 0.00 -0.20 9 1 0.02 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.16 0.10 10 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.15 0.11 11 1 0.21 0.03 -0.29 -0.04 -0.01 0.06 0.18 0.03 -0.21 12 1 -0.23 -0.41 0.14 0.49 -0.19 0.06 -0.22 0.32 -0.11 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 17 1 -0.03 0.00 -0.02 -0.02 -0.01 0.00 0.04 0.01 0.00 18 1 -0.05 -0.01 -0.03 0.01 -0.01 0.00 0.04 -0.01 0.00 19 1 0.00 0.01 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 20 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.20 0.34 0.18 -0.07 -0.20 0.40 0.03 -0.34 0.29 23 1 -0.17 -0.35 0.16 0.07 -0.21 -0.48 0.02 0.26 0.26 43 44 45 A A A Frequencies -- 1285.3208 1287.3715 1301.8589 Red. masses -- 1.4462 1.1222 1.5244 Frc consts -- 1.4077 1.0958 1.5222 IR Inten -- 39.0993 2.4849 10.0276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.06 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.02 5 6 0.02 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 6 6 -0.07 -0.10 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.47 0.11 0.03 -0.02 -0.03 -0.01 -0.07 0.06 0.03 8 1 0.14 -0.01 -0.16 0.02 0.00 -0.02 -0.09 -0.01 0.15 9 1 -0.01 -0.15 0.08 -0.01 -0.02 0.01 -0.02 -0.20 0.11 10 1 -0.02 0.12 0.08 -0.01 0.02 0.01 0.04 -0.20 -0.12 11 1 0.16 0.03 -0.19 0.02 0.00 -0.02 0.09 0.01 -0.14 12 1 0.43 -0.07 0.00 -0.02 0.02 -0.01 0.06 0.06 -0.03 13 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 -0.13 0.00 14 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.06 -0.05 0.04 15 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.04 16 1 0.00 0.00 0.00 0.71 0.02 -0.07 -0.01 0.58 0.02 17 1 0.00 0.00 0.01 0.04 0.02 -0.02 0.10 0.14 -0.07 18 1 0.01 0.00 0.01 0.04 -0.02 -0.02 -0.11 0.13 0.09 19 1 0.00 0.00 0.00 0.16 0.03 -0.67 -0.01 0.60 0.02 20 8 0.00 0.00 0.00 -0.02 0.00 0.02 0.05 0.04 -0.03 21 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.04 0.03 0.03 22 1 0.10 0.17 -0.41 0.00 -0.02 0.03 -0.04 0.06 0.04 23 1 0.08 -0.13 -0.38 0.00 0.01 0.03 0.04 0.06 -0.04 46 47 48 A A A Frequencies -- 1305.4417 1345.4438 1392.1619 Red. masses -- 1.3662 1.8492 4.5523 Frc consts -- 1.3718 1.9723 5.1983 IR Inten -- 2.4890 17.1712 37.6460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.11 0.10 0.09 0.03 0.03 0.00 2 6 -0.05 0.01 0.06 0.05 -0.04 -0.05 -0.13 -0.09 0.04 3 6 0.00 -0.06 0.03 0.00 0.03 -0.01 0.02 0.18 -0.07 4 6 0.01 -0.06 -0.04 0.00 0.02 0.01 0.03 -0.16 -0.07 5 6 0.05 0.02 -0.06 -0.05 -0.06 0.04 -0.11 0.07 0.04 6 6 0.00 0.03 0.01 0.10 0.12 -0.08 0.02 -0.02 0.00 7 1 0.14 -0.13 -0.07 0.17 -0.41 -0.16 0.11 -0.11 -0.05 8 1 0.20 0.03 -0.31 0.02 -0.03 0.01 0.12 -0.01 0.22 9 1 0.05 0.40 -0.21 -0.02 -0.19 0.11 0.05 0.03 0.02 10 1 -0.08 0.39 0.24 0.03 -0.18 -0.12 0.06 -0.05 0.01 11 1 -0.20 -0.01 0.30 -0.03 -0.03 0.01 0.07 0.00 0.19 12 1 -0.11 -0.14 0.06 -0.14 -0.44 0.13 0.08 0.10 -0.03 13 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 14 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.08 0.30 0.04 15 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 0.02 16 1 0.00 0.24 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 17 1 0.06 0.07 -0.03 -0.01 -0.01 0.01 -0.40 0.08 0.01 18 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 -0.44 -0.12 -0.03 19 1 0.00 0.25 0.01 0.00 -0.01 0.00 0.03 0.00 -0.03 20 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 21 8 -0.02 0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 22 1 0.09 -0.13 -0.09 0.19 -0.36 -0.11 0.15 -0.18 -0.15 23 1 -0.07 -0.14 0.07 -0.16 -0.40 0.09 0.12 0.19 -0.12 49 50 51 A A A Frequencies -- 1441.6270 1555.0009 1606.1035 Red. masses -- 3.4413 8.7717 7.9763 Frc consts -- 4.2138 12.4968 12.1227 IR Inten -- 1.5044 18.0130 6.0229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.02 -0.02 0.02 0.03 0.01 -0.04 2 6 0.12 0.03 -0.20 0.12 0.16 -0.22 -0.14 -0.15 0.29 3 6 -0.05 0.20 0.11 -0.05 -0.37 0.20 0.10 0.17 -0.29 4 6 -0.03 -0.22 0.08 -0.06 0.32 0.15 -0.14 0.20 0.36 5 6 0.12 0.00 -0.19 0.09 -0.11 -0.15 0.19 -0.15 -0.36 6 6 -0.03 0.01 0.04 -0.02 0.02 0.01 -0.04 0.01 0.04 7 1 -0.15 0.14 0.07 -0.15 0.11 0.04 0.14 -0.08 -0.03 8 1 -0.22 0.04 0.38 0.03 0.11 -0.08 0.09 -0.12 -0.07 9 1 -0.10 -0.19 0.27 -0.06 -0.01 0.01 0.02 -0.33 0.06 10 1 -0.12 0.20 0.30 -0.07 0.09 0.02 -0.03 -0.31 -0.05 11 1 -0.22 -0.07 0.38 0.06 -0.07 -0.11 -0.08 -0.16 0.05 12 1 -0.13 -0.13 0.06 -0.10 -0.09 0.03 -0.17 -0.12 0.04 13 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.36 0.00 -0.02 0.03 0.00 15 6 -0.01 0.00 0.00 -0.01 -0.36 -0.03 0.01 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 17 1 0.03 0.00 0.01 -0.12 0.08 0.23 0.04 0.00 0.05 18 1 0.04 0.00 0.02 -0.10 -0.09 0.22 -0.05 -0.02 -0.02 19 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 1 -0.06 0.09 0.07 -0.07 0.10 0.08 0.03 -0.04 -0.04 23 1 -0.05 -0.09 0.06 -0.06 -0.10 0.07 -0.04 -0.07 0.07 52 53 54 A A A Frequencies -- 2653.2215 2661.2543 2675.5611 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5946 IR Inten -- 1.5755 24.9424 69.3104 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.00 0.04 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.00 -0.05 0.00 0.00 0.00 0.04 0.00 0.05 7 1 0.00 0.18 -0.41 0.00 0.00 0.00 0.00 0.19 -0.43 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 0.15 0.45 0.00 0.00 0.00 0.00 -0.15 -0.41 13 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.08 -0.03 0.77 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.45 -0.18 -0.18 0.00 0.00 0.00 -0.48 -0.20 -0.19 23 1 0.50 -0.18 0.15 0.00 0.00 0.00 -0.47 0.17 -0.14 55 56 57 A A A Frequencies -- 2699.4848 2736.3809 2737.5222 Red. masses -- 1.0403 1.0679 1.0539 Frc consts -- 4.4667 4.7110 4.6535 IR Inten -- 29.4154 2.0951 25.1515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.02 0.01 2 6 0.00 0.00 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.03 -0.03 7 1 0.00 0.00 -0.01 0.02 -0.11 0.27 -0.01 0.08 -0.19 8 1 0.00 0.00 0.00 -0.12 0.72 -0.04 -0.06 0.37 -0.02 9 1 0.00 0.00 0.01 0.07 -0.07 -0.12 0.03 -0.03 -0.05 10 1 0.00 0.00 0.01 -0.03 -0.05 0.06 -0.01 -0.02 0.03 11 1 0.00 0.00 0.00 0.03 0.26 0.04 0.00 0.03 0.00 12 1 0.00 0.00 -0.01 -0.02 -0.07 -0.21 0.05 0.20 0.62 13 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.01 -0.01 16 1 -0.10 0.02 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.05 -0.09 -0.09 0.03 -0.05 -0.06 18 1 0.01 0.02 -0.02 -0.09 -0.21 0.21 -0.05 -0.12 0.12 19 1 0.73 0.00 0.23 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.23 -0.09 -0.10 0.16 0.06 0.07 23 1 0.00 0.00 0.00 0.18 -0.06 0.07 -0.50 0.17 -0.19 58 59 60 A A A Frequencies -- 2739.0762 2743.6298 2746.3272 Red. masses -- 1.0487 1.0710 1.0747 Frc consts -- 4.6358 4.7501 4.7756 IR Inten -- 33.6329 11.0512 201.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.01 0.01 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.06 -0.01 0.00 -0.02 0.00 6 6 0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.04 -0.25 0.61 0.00 -0.03 0.07 0.00 0.04 -0.09 8 1 0.02 -0.11 0.01 0.06 -0.35 0.02 -0.06 0.36 -0.02 9 1 -0.03 0.03 0.05 -0.01 0.02 0.03 0.04 -0.04 -0.07 10 1 0.01 0.01 -0.02 -0.10 -0.14 0.19 0.00 0.00 0.01 11 1 -0.02 -0.19 -0.03 0.10 0.82 0.12 0.03 0.22 0.03 12 1 0.02 0.09 0.28 0.01 0.03 0.11 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 -0.02 -0.01 15 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.05 0.04 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.02 0.04 0.04 0.10 -0.18 -0.19 -0.11 0.20 0.21 18 1 0.06 0.14 -0.13 0.02 0.03 -0.03 0.24 0.57 -0.56 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.48 -0.18 -0.22 -0.05 -0.02 -0.02 0.05 0.02 0.02 23 1 -0.23 0.08 -0.09 -0.07 0.02 -0.03 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 2755.9206 2758.5235 2769.2378 Red. masses -- 1.0801 1.0702 1.0779 Frc consts -- 4.8333 4.7980 4.8704 IR Inten -- 209.3632 66.6027 55.5479 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 0.01 0.00 0.00 -0.01 0.00 3 6 0.01 0.00 -0.01 -0.02 0.03 0.03 0.02 -0.02 -0.05 4 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 5 6 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 -0.03 8 1 0.01 -0.04 0.00 0.02 -0.12 0.01 -0.03 0.17 -0.01 9 1 -0.08 0.09 0.14 0.27 -0.29 -0.49 -0.31 0.33 0.56 10 1 -0.07 -0.10 0.14 -0.29 -0.39 0.54 -0.24 -0.33 0.45 11 1 0.03 0.22 0.03 -0.03 -0.23 -0.04 -0.02 -0.19 -0.03 12 1 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.05 -0.05 0.00 0.00 0.00 -0.01 0.01 0.01 15 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.30 0.55 0.60 -0.02 0.03 0.03 0.06 -0.11 -0.12 18 1 -0.10 -0.23 0.23 0.01 0.02 -0.01 0.03 0.07 -0.07 19 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 23 1 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.835461670.269821816.47388 X 0.99938 0.00141 -0.03504 Y -0.00164 0.99998 -0.00639 Z 0.03503 0.00645 0.99937 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05186 0.04768 Rotational constants (GHZ): 1.95353 1.08051 0.99354 1 imaginary frequencies ignored. Zero-point vibrational energy 468961.2 (Joules/Mol) 112.08442 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.54 178.00 228.13 261.48 294.23 (Kelvin) 322.25 371.59 516.80 656.24 758.35 768.65 821.34 1000.98 1105.54 1119.30 1133.20 1183.97 1224.97 1254.96 1337.58 1364.30 1379.74 1395.12 1427.81 1434.17 1449.25 1491.91 1501.41 1510.14 1531.97 1571.67 1599.69 1641.39 1642.62 1679.62 1688.44 1712.32 1715.59 1728.68 1827.20 1837.30 1849.29 1852.24 1873.08 1878.24 1935.79 2003.01 2074.18 2237.30 2310.82 3817.39 3828.95 3849.53 3883.95 3937.04 3938.68 3940.91 3947.47 3951.35 3965.15 3968.90 3984.31 Zero-point correction= 0.178618 (Hartree/Particle) Thermal correction to Energy= 0.188143 Thermal correction to Enthalpy= 0.189087 Thermal correction to Gibbs Free Energy= 0.144050 Sum of electronic and zero-point Energies= 0.172535 Sum of electronic and thermal Energies= 0.182060 Sum of electronic and thermal Enthalpies= 0.183004 Sum of electronic and thermal Free Energies= 0.137966 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.061 37.663 94.789 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.418 Vibrational 116.284 31.701 24.403 Vibration 1 0.599 1.965 3.970 Vibration 2 0.610 1.929 3.041 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.865 2.310 Vibration 5 0.640 1.833 2.092 Vibration 6 0.649 1.805 1.927 Vibration 7 0.667 1.749 1.673 Vibration 8 0.734 1.556 1.126 Vibration 9 0.814 1.347 0.778 Vibration 10 0.882 1.190 0.594 Vibration 11 0.889 1.174 0.578 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.551974D-66 -66.258081 -152.564870 Total V=0 0.794828D+16 15.900273 36.611732 Vib (Bot) 0.124936D-79 -79.903312 -183.984175 Vib (Bot) 1 0.268189D+01 0.428441 0.986523 Vib (Bot) 2 0.165034D+01 0.217575 0.500984 Vib (Bot) 3 0.127559D+01 0.105710 0.243407 Vib (Bot) 4 0.110448D+01 0.043159 0.099376 Vib (Bot) 5 0.973334D+00 -0.011738 -0.027028 Vib (Bot) 6 0.881662D+00 -0.054698 -0.125947 Vib (Bot) 7 0.752703D+00 -0.123376 -0.284085 Vib (Bot) 8 0.510558D+00 -0.291955 -0.672252 Vib (Bot) 9 0.374108D+00 -0.427003 -0.983211 Vib (Bot) 10 0.304250D+00 -0.516769 -1.189906 Vib (Bot) 11 0.298174D+00 -0.525530 -1.210077 Vib (Bot) 12 0.269375D+00 -0.569643 -1.311650 Vib (V=0) 0.179905D+03 2.255042 5.192427 Vib (V=0) 1 0.322810D+01 0.508947 1.171895 Vib (V=0) 2 0.222442D+01 0.347218 0.799498 Vib (V=0) 3 0.187008D+01 0.271861 0.625982 Vib (V=0) 4 0.171239D+01 0.233602 0.537888 Vib (V=0) 5 0.159425D+01 0.202556 0.466402 Vib (V=0) 6 0.151357D+01 0.180003 0.414472 Vib (V=0) 7 0.140364D+01 0.147255 0.339068 Vib (V=0) 8 0.121461D+01 0.084437 0.194424 Vib (V=0) 9 0.112447D+01 0.050946 0.117307 Vib (V=0) 10 0.108529D+01 0.035547 0.081850 Vib (V=0) 11 0.108216D+01 0.034291 0.078957 Vib (V=0) 12 0.106795D+01 0.028549 0.065737 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.599310D+06 5.777652 13.303534 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001633 0.000006236 -0.000004993 2 6 0.000002157 -0.000005261 0.000012068 3 6 0.000009249 -0.000014343 -0.000010255 4 6 0.000001346 0.000022648 -0.000004326 5 6 -0.000938376 0.000375589 -0.000709985 6 6 0.000001235 0.000004769 -0.000000991 7 1 0.000002545 0.000000787 0.000000106 8 1 0.000009194 0.000004382 0.000006945 9 1 -0.000000616 -0.000001301 -0.000000786 10 1 -0.000001714 0.000001153 -0.000002149 11 1 -0.000002995 -0.000000225 -0.000002047 12 1 0.000001043 -0.000007509 -0.000003131 13 6 -0.000000659 -0.000003667 -0.000003284 14 6 0.000907765 -0.000375483 0.000712739 15 6 0.000020711 -0.000007340 -0.000006779 16 1 -0.000001093 0.000000421 -0.000000046 17 1 0.000006998 0.000006992 0.000002091 18 1 -0.000010129 -0.000003361 0.000012613 19 1 0.000000833 -0.000000802 -0.000000584 20 8 -0.000000707 0.000001555 0.000008325 21 8 -0.000009403 -0.000006184 -0.000008295 22 1 -0.000000054 -0.000001432 0.000002001 23 1 0.000001038 0.000002378 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938376 RMS 0.000208562 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000626472 RMS 0.000064964 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 --- -0.04156 0.00095 0.00300 0.00490 0.00647 Eigenvalues --- 0.00932 0.00945 0.01160 0.01349 0.01569 Eigenvalues --- 0.01644 0.01820 0.01979 0.02107 0.02434 Eigenvalues --- 0.02632 0.02685 0.02976 0.03100 0.03411 Eigenvalues --- 0.04363 0.04685 0.04897 0.05057 0.05181 Eigenvalues --- 0.05576 0.05698 0.06446 0.06642 0.07112 Eigenvalues --- 0.07452 0.08526 0.08926 0.09673 0.10133 Eigenvalues --- 0.10392 0.10750 0.12572 0.18678 0.21108 Eigenvalues --- 0.21840 0.22448 0.23455 0.23869 0.24778 Eigenvalues --- 0.25146 0.25183 0.26379 0.26539 0.26794 Eigenvalues --- 0.27553 0.28166 0.29459 0.30583 0.31895 Eigenvalues --- 0.32297 0.33431 0.35715 0.41655 0.48362 Eigenvalues --- 0.50676 0.568921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D87 D96 D81 R8 1 0.63206 -0.22158 0.21960 -0.20301 0.19960 D84 A51 A13 R5 D23 1 -0.18652 0.14885 -0.13393 -0.12700 0.12673 Angle between quadratic step and forces= 72.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024580 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X15 -1.20007 0.00000 0.00000 0.00000 0.00000 -1.20007 Y15 1.30425 0.00000 0.00000 0.00000 0.00000 1.30425 Z15 -1.83238 0.00000 0.00000 0.00000 0.00000 -1.83238 R1 2.85748 -0.00003 0.00000 0.00001 0.00001 2.85749 R2 2.91498 -0.00002 0.00000 0.00001 0.00001 2.91499 R3 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08902 R4 2.09972 0.00000 0.00000 0.00000 0.00000 2.09973 R5 2.63048 -0.00006 0.00000 0.00000 0.00000 2.63048 R6 2.06074 0.00000 0.00000 0.00001 0.00001 2.06076 R7 3.94097 -0.00014 0.00000 -0.00008 -0.00008 3.94089 R8 4.42989 -0.00004 0.00000 -0.00017 -0.00017 4.42972 R9 2.65964 -0.00007 0.00000 -0.00007 -0.00007 2.65957 R10 2.05116 0.00000 0.00000 0.00001 0.00001 2.05117 R11 2.61913 0.00000 0.00000 0.00001 0.00001 2.61915 R12 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R13 2.85022 0.00006 0.00000 0.00001 0.00001 2.85024 R14 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R15 4.15740 -0.00063 0.00000 0.00000 0.00000 4.15740 R16 4.49556 -0.00032 0.00000 -0.00005 -0.00005 4.49551 R17 2.08989 0.00000 0.00000 0.00001 0.00001 2.08990 R18 2.10027 0.00000 0.00000 0.00001 0.00001 2.10028 R19 4.39021 -0.00008 0.00000 0.00001 0.00001 4.39022 R20 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 R21 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R22 2.74965 0.00001 0.00000 -0.00001 -0.00001 2.74964 R23 2.74218 0.00001 0.00000 -0.00002 -0.00002 2.74216 R24 2.64614 0.00004 0.00000 0.00002 0.00002 2.64616 R25 2.02463 0.00002 0.00000 -0.00002 -0.00002 2.02462 R26 2.65813 0.00000 0.00000 -0.00003 -0.00003 2.65810 R27 2.03227 0.00004 0.00000 -0.00004 -0.00004 2.03223 R28 2.67613 0.00000 0.00000 0.00004 0.00004 2.67617 A1 1.96802 -0.00001 0.00000 -0.00001 -0.00001 1.96801 A2 1.93973 0.00004 0.00000 0.00003 0.00003 1.93975 A3 1.87803 -0.00003 0.00000 -0.00002 -0.00002 1.87801 A4 1.92709 -0.00002 0.00000 0.00003 0.00003 1.92712 A5 1.90624 0.00003 0.00000 -0.00004 -0.00004 1.90620 A6 1.83929 0.00000 0.00000 0.00000 0.00000 1.83929 A7 2.08530 0.00006 0.00000 0.00002 0.00002 2.08533 A8 2.01335 -0.00002 0.00000 -0.00007 -0.00007 2.01329 A9 1.68167 -0.00002 0.00000 0.00003 0.00003 1.68170 A10 1.50463 -0.00001 0.00000 0.00015 0.00015 1.50477 A11 2.09060 -0.00002 0.00000 -0.00005 -0.00005 2.09055 A12 1.72634 -0.00007 0.00000 -0.00007 -0.00007 1.72627 A13 2.19426 -0.00006 0.00000 -0.00009 -0.00009 2.19417 A14 1.70948 0.00006 0.00000 0.00025 0.00025 1.70974 A15 1.38815 0.00003 0.00000 0.00013 0.00013 1.38827 A16 2.05745 -0.00003 0.00000 0.00001 0.00001 2.05746 A17 2.10952 0.00002 0.00000 -0.00002 -0.00002 2.10951 A18 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A19 2.06348 0.00002 0.00000 0.00000 0.00000 2.06348 A20 2.09530 0.00000 0.00000 0.00001 0.00001 2.09532 A21 2.10944 -0.00002 0.00000 -0.00002 -0.00002 2.10943 A22 2.10231 -0.00002 0.00000 -0.00003 -0.00003 2.10228 A23 2.10100 0.00001 0.00000 0.00002 0.00002 2.10101 A24 1.67853 0.00002 0.00000 0.00002 0.00002 1.67855 A25 2.13415 0.00007 0.00000 0.00006 0.00006 2.13421 A26 2.01802 0.00000 0.00000 0.00002 0.00002 2.01804 A27 1.64355 0.00007 0.00000 0.00007 0.00007 1.64362 A28 1.48281 0.00003 0.00000 -0.00008 -0.00008 1.48274 A29 1.71895 -0.00004 0.00000 -0.00010 -0.00010 1.71885 A30 1.39670 -0.00005 0.00000 0.00002 0.00002 1.39672 A31 1.96992 -0.00003 0.00000 0.00000 0.00000 1.96992 A32 1.92697 0.00003 0.00000 0.00007 0.00007 1.92704 A33 1.90590 -0.00002 0.00000 -0.00004 -0.00004 1.90586 A34 1.93779 0.00000 0.00000 -0.00001 -0.00001 1.93777 A35 1.87978 0.00005 0.00000 -0.00001 -0.00001 1.87977 A36 1.83787 -0.00002 0.00000 -0.00001 -0.00001 1.83786 A37 1.70418 -0.00005 0.00000 -0.00014 -0.00014 1.70405 A38 2.03086 0.00000 0.00000 0.00000 0.00000 2.03086 A39 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A40 1.90090 0.00001 0.00000 0.00001 0.00001 1.90091 A41 1.88575 -0.00001 0.00000 0.00000 0.00000 1.88574 A42 1.88635 -0.00001 0.00000 0.00000 0.00000 1.88635 A43 1.85860 0.00001 0.00000 0.00000 0.00000 1.85860 A44 1.86600 0.00002 0.00000 -0.00008 -0.00008 1.86593 A45 1.77784 -0.00004 0.00000 -0.00008 -0.00008 1.77777 A46 2.31367 -0.00008 0.00000 -0.00009 -0.00009 2.31358 A47 1.91171 0.00000 0.00000 0.00006 0.00006 1.91177 A48 1.95507 0.00003 0.00000 0.00011 0.00011 1.95518 A49 1.89811 0.00000 0.00000 0.00008 0.00008 1.89818 A50 1.78215 -0.00003 0.00000 0.00030 0.00030 1.78244 A51 2.28160 0.00002 0.00000 0.00005 0.00005 2.28165 A52 1.89973 0.00000 0.00000 -0.00008 -0.00008 1.89965 A53 1.93891 -0.00002 0.00000 -0.00015 -0.00015 1.93876 A54 0.95754 0.00006 0.00000 0.00001 0.00001 0.95755 A55 1.79785 -0.00006 0.00000 0.00032 0.00032 1.79817 A56 1.87002 0.00000 0.00000 -0.00001 -0.00001 1.87000 A57 1.86989 0.00000 0.00000 0.00004 0.00004 1.86993 D1 0.61942 -0.00001 0.00000 -0.00020 -0.00020 0.61921 D2 -2.97478 0.00001 0.00000 -0.00042 -0.00042 -2.97521 D3 -1.19580 0.00006 0.00000 -0.00014 -0.00014 -1.19594 D4 -1.63899 0.00004 0.00000 -0.00020 -0.00020 -1.63919 D5 2.79397 -0.00002 0.00000 -0.00015 -0.00015 2.79382 D6 -0.80023 0.00000 0.00000 -0.00037 -0.00037 -0.80060 D7 0.97876 0.00005 0.00000 -0.00009 -0.00009 0.97867 D8 0.53557 0.00003 0.00000 -0.00014 -0.00014 0.53542 D9 -1.48380 -0.00002 0.00000 -0.00014 -0.00014 -1.48394 D10 1.20518 0.00000 0.00000 -0.00036 -0.00036 1.20482 D11 2.98417 0.00005 0.00000 -0.00008 -0.00008 2.98409 D12 2.54097 0.00003 0.00000 -0.00013 -0.00013 2.54084 D13 -0.03492 0.00005 0.00000 0.00031 0.00031 -0.03461 D14 2.14531 0.00005 0.00000 0.00035 0.00035 2.14566 D15 -2.12511 0.00003 0.00000 0.00035 0.00035 -2.12475 D16 -2.21638 0.00003 0.00000 0.00026 0.00026 -2.21612 D17 -0.03615 0.00003 0.00000 0.00030 0.00030 -0.03585 D18 1.97662 0.00000 0.00000 0.00030 0.00030 1.97692 D19 2.05206 0.00003 0.00000 0.00026 0.00026 2.05232 D20 -2.05089 0.00003 0.00000 0.00030 0.00030 -2.05060 D21 -0.03812 0.00000 0.00000 0.00030 0.00030 -0.03782 D22 -0.64019 -0.00001 0.00000 -0.00004 -0.00004 -0.64023 D23 2.69586 0.00000 0.00000 0.00000 0.00000 2.69586 D24 2.97414 -0.00004 0.00000 0.00019 0.00019 2.97433 D25 0.02700 -0.00002 0.00000 0.00023 0.00023 0.02723 D26 1.14966 -0.00005 0.00000 -0.00005 -0.00005 1.14961 D27 -1.79748 -0.00004 0.00000 -0.00001 -0.00001 -1.79749 D28 1.24893 -0.00002 0.00000 0.00012 0.00012 1.24905 D29 -1.69821 0.00000 0.00000 0.00016 0.00016 -1.69805 D30 1.12802 0.00001 0.00000 -0.00024 -0.00024 1.12778 D31 3.13420 -0.00001 0.00000 -0.00016 -0.00016 3.13404 D32 -0.98805 -0.00003 0.00000 -0.00025 -0.00025 -0.98831 D33 1.01812 -0.00005 0.00000 -0.00017 -0.00017 1.01795 D34 -3.11692 -0.00001 0.00000 -0.00025 -0.00025 -3.11717 D35 -1.11074 -0.00002 0.00000 -0.00017 -0.00017 -1.11091 D36 0.01868 -0.00001 0.00000 0.00014 0.00014 0.01882 D37 -2.93956 -0.00003 0.00000 0.00015 0.00015 -2.93942 D38 2.96698 -0.00003 0.00000 0.00009 0.00009 2.96707 D39 0.00873 -0.00004 0.00000 0.00010 0.00010 0.00883 D40 0.59615 0.00002 0.00000 0.00000 0.00000 0.59615 D41 -2.93212 -0.00003 0.00000 0.00002 0.00002 -2.93211 D42 -1.12360 -0.00007 0.00000 -0.00009 -0.00009 -1.12369 D43 -1.22816 -0.00005 0.00000 0.00009 0.00009 -1.22807 D44 -2.73033 0.00004 0.00000 -0.00001 -0.00001 -2.73034 D45 0.02457 -0.00002 0.00000 0.00001 0.00001 0.02458 D46 1.83310 -0.00005 0.00000 -0.00010 -0.00010 1.83300 D47 1.72854 -0.00004 0.00000 0.00008 0.00008 1.72862 D48 -0.55704 -0.00004 0.00000 -0.00023 -0.00023 -0.55727 D49 -2.73137 -0.00005 0.00000 -0.00031 -0.00031 -2.73169 D50 1.54812 -0.00005 0.00000 -0.00029 -0.00029 1.54783 D51 2.95371 0.00002 0.00000 -0.00025 -0.00025 2.95346 D52 0.77938 0.00000 0.00000 -0.00033 -0.00033 0.77905 D53 -1.22431 0.00000 0.00000 -0.00031 -0.00031 -1.22462 D54 1.18247 0.00002 0.00000 -0.00017 -0.00017 1.18230 D55 -0.99186 0.00001 0.00000 -0.00026 -0.00026 -0.99211 D56 -2.99555 0.00001 0.00000 -0.00023 -0.00023 -2.99578 D57 1.62030 0.00006 0.00000 -0.00022 -0.00022 1.62008 D58 -0.55403 0.00004 0.00000 -0.00031 -0.00031 -0.55434 D59 -2.55772 0.00004 0.00000 -0.00028 -0.00028 -2.55800 D60 1.01050 -0.00001 0.00000 -0.00023 -0.00023 1.01026 D61 -0.99482 0.00000 0.00000 -0.00024 -0.00024 -0.99506 D62 -1.10602 0.00000 0.00000 -0.00022 -0.00022 -1.10623 D63 -3.11133 0.00001 0.00000 -0.00022 -0.00022 -3.11155 D64 3.14040 -0.00001 0.00000 -0.00024 -0.00024 3.14016 D65 1.13509 0.00000 0.00000 -0.00024 -0.00024 1.13484 D66 2.43839 -0.00001 0.00000 0.00007 0.00007 2.43846 D67 0.28991 -0.00003 0.00000 0.00015 0.00015 0.29006 D68 -1.75474 -0.00003 0.00000 0.00011 0.00011 -1.75463 D69 -1.62624 -0.00006 0.00000 0.00026 0.00026 -1.62599 D70 0.57218 -0.00008 0.00000 0.00030 0.00030 0.57248 D71 2.60185 -0.00004 0.00000 0.00027 0.00027 2.60213 D72 -0.40263 0.00003 0.00000 -0.00020 -0.00020 -0.40283 D73 0.46459 -0.00011 0.00000 -0.00052 -0.00052 0.46407 D74 -1.89844 0.00000 0.00000 -0.00014 -0.00014 -1.89858 D75 2.16840 0.00001 0.00000 -0.00013 -0.00013 2.16827 D76 0.14551 0.00002 0.00000 -0.00013 -0.00013 0.14539 D77 1.87655 0.00000 0.00000 0.00004 0.00004 1.87659 D78 -2.18533 0.00000 0.00000 0.00004 0.00004 -2.18530 D79 -0.16286 -0.00001 0.00000 0.00003 0.00003 -0.16282 D80 -0.01422 0.00001 0.00000 0.00029 0.00029 -0.01392 D81 1.84981 0.00007 0.00000 0.00033 0.00033 1.85014 D82 -1.94257 0.00005 0.00000 -0.00005 -0.00005 -1.94262 D83 -1.76639 -0.00014 0.00000 0.00044 0.00044 -1.76595 D84 0.09764 -0.00008 0.00000 0.00048 0.00048 0.09812 D85 2.58845 -0.00010 0.00000 0.00010 0.00010 2.58855 D86 1.89911 -0.00003 0.00000 0.00020 0.00020 1.89930 D87 -2.52006 0.00004 0.00000 0.00024 0.00024 -2.51982 D88 -0.02924 0.00001 0.00000 -0.00015 -0.00015 -0.02939 D89 1.16678 0.00012 0.00000 0.00010 0.00010 1.16688 D90 -2.50832 0.00000 0.00000 0.00034 0.00034 -2.50798 D91 1.89733 -0.00002 0.00000 0.00007 0.00007 1.89740 D92 -0.07405 -0.00002 0.00000 0.00017 0.00017 -0.07388 D93 -2.80692 0.00011 0.00000 0.00004 0.00004 -2.80688 D94 -1.88429 0.00001 0.00000 -0.00013 -0.00013 -1.88442 D95 0.12070 0.00000 0.00000 0.00007 0.00007 0.12077 D96 2.74783 -0.00001 0.00000 -0.00016 -0.00016 2.74767 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.697169D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X15 R(15,-1) -0.6351 -DE/DX = 0.0 ! ! Y15 R(15,-2) 0.6902 -DE/DX = 0.0 ! ! Z15 R(15,-3) -0.9697 -DE/DX = 0.0 ! ! R1 R(1,2) 1.5121 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5425 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1055 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1111 -DE/DX = 0.0 ! ! R5 R(2,3) 1.392 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,15) 2.0855 -DE/DX = -0.0001 ! ! R8 R(2,18) 2.3442 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4074 -DE/DX = -0.0001 ! ! R10 R(3,9) 1.0854 -DE/DX = 0.0 ! ! R11 R(4,5) 1.386 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5083 -DE/DX = 0.0001 ! ! R14 R(5,11) 1.0881 -DE/DX = 0.0 ! ! R15 R(5,14) 2.2 -DE/DX = -0.0006 ! ! R16 R(5,17) 2.3789 -DE/DX = -0.0003 ! ! R17 R(6,12) 1.1059 -DE/DX = 0.0 ! ! R18 R(6,23) 1.1114 -DE/DX = 0.0 ! ! R19 R(12,17) 2.3232 -DE/DX = -0.0001 ! ! R20 R(13,16) 1.0979 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0972 -DE/DX = 0.0 ! ! R22 R(13,20) 1.4551 -DE/DX = 0.0 ! ! R23 R(13,21) 1.4511 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4003 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0714 -DE/DX = 0.0 ! ! R26 R(14,20) 1.4066 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0754 -DE/DX = 0.0 ! ! R28 R(15,21) 1.4161 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7591 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1382 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.6033 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.4141 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.2193 -DE/DX = 0.0 ! ! A6 A(7,1,22) 105.3834 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4791 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 115.3567 -DE/DX = 0.0 ! ! A9 A(1,2,15) 96.3526 -DE/DX = 0.0 ! ! A10 A(1,2,18) 86.2087 -DE/DX = 0.0 ! ! A11 A(3,2,8) 119.7828 -DE/DX = 0.0 ! ! A12 A(3,2,15) 98.9121 -DE/DX = -0.0001 ! ! A13 A(3,2,18) 125.722 -DE/DX = -0.0001 ! ! A14 A(8,2,15) 97.9463 -DE/DX = 0.0001 ! ! A15 A(8,2,18) 79.5349 -DE/DX = 0.0 ! ! A16 A(2,3,4) 117.8832 -DE/DX = 0.0 ! ! A17 A(2,3,9) 120.8667 -DE/DX = 0.0 ! ! A18 A(4,3,9) 120.2966 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.2288 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.0521 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.8621 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4535 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.3783 -DE/DX = 0.0 ! ! A24 A(4,5,14) 96.1727 -DE/DX = 0.0 ! ! A25 A(4,5,17) 122.2779 -DE/DX = 0.0001 ! ! A26 A(6,5,11) 115.624 -DE/DX = 0.0 ! ! A27 A(6,5,14) 94.1686 -DE/DX = 0.0001 ! ! A28 A(6,5,17) 84.9589 -DE/DX = 0.0 ! ! A29 A(11,5,14) 98.4885 -DE/DX = 0.0 ! ! A30 A(11,5,17) 80.0253 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.8681 -DE/DX = 0.0 ! ! A32 A(1,6,12) 110.4072 -DE/DX = 0.0 ! ! A33 A(1,6,23) 109.2 -DE/DX = 0.0 ! ! A34 A(5,6,12) 111.027 -DE/DX = 0.0 ! ! A35 A(5,6,23) 107.7037 -DE/DX = 0.0 ! ! A36 A(12,6,23) 105.3023 -DE/DX = 0.0 ! ! A37 A(6,12,17) 97.6426 -DE/DX = 0.0 ! ! A38 A(16,13,19) 116.3597 -DE/DX = 0.0 ! ! A39 A(16,13,20) 108.5227 -DE/DX = 0.0 ! ! A40 A(16,13,21) 108.9138 -DE/DX = 0.0 ! ! A41 A(19,13,20) 108.0453 -DE/DX = 0.0 ! ! A42 A(19,13,21) 108.0802 -DE/DX = 0.0 ! ! A43 A(20,13,21) 106.49 -DE/DX = 0.0 ! ! A44 A(5,14,15) 106.9142 -DE/DX = 0.0 ! ! A45 A(5,14,20) 101.8629 -DE/DX = 0.0 ! ! A46 A(15,14,17) 132.5633 -DE/DX = -0.0001 ! ! A47 A(15,14,20) 109.5331 -DE/DX = 0.0 ! ! A48 A(17,14,20) 112.0171 -DE/DX = 0.0 ! ! A49 A(2,15,14) 108.7535 -DE/DX = 0.0 ! ! A50 A(2,15,21) 102.1095 -DE/DX = 0.0 ! ! A51 A(14,15,18) 130.7262 -DE/DX = 0.0 ! ! A52 A(14,15,21) 108.8465 -DE/DX = 0.0 ! ! A53 A(18,15,21) 111.0913 -DE/DX = 0.0 ! ! A54 A(5,17,12) 54.863 -DE/DX = 0.0001 ! ! A55 A(12,17,14) 103.0094 -DE/DX = -0.0001 ! ! A56 A(13,20,14) 107.144 -DE/DX = 0.0 ! ! A57 A(13,21,15) 107.137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.49 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.4425 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -68.5142 -DE/DX = 0.0001 ! ! D4 D(6,1,2,18) -93.9073 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 160.0829 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -45.8496 -DE/DX = 0.0 ! ! D7 D(7,1,2,15) 56.0787 -DE/DX = 0.0001 ! ! D8 D(7,1,2,18) 30.6856 -DE/DX = 0.0 ! ! D9 D(22,1,2,3) -85.0156 -DE/DX = 0.0 ! ! D10 D(22,1,2,8) 69.0519 -DE/DX = 0.0 ! ! D11 D(22,1,2,15) 170.9802 -DE/DX = 0.0001 ! ! D12 D(22,1,2,18) 145.5871 -DE/DX = 0.0 ! ! D13 D(2,1,6,5) -2.001 -DE/DX = 0.0001 ! ! D14 D(2,1,6,12) 122.917 -DE/DX = 0.0001 ! ! D15 D(2,1,6,23) -121.7596 -DE/DX = 0.0 ! ! D16 D(7,1,6,5) -126.9893 -DE/DX = 0.0 ! ! D17 D(7,1,6,12) -2.0713 -DE/DX = 0.0 ! ! D18 D(7,1,6,23) 113.2521 -DE/DX = 0.0 ! ! D19 D(22,1,6,5) 117.5744 -DE/DX = 0.0 ! ! D20 D(22,1,6,12) -117.5076 -DE/DX = 0.0 ! ! D21 D(22,1,6,23) -2.1841 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -36.6799 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 154.4613 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) 170.4057 -DE/DX = 0.0 ! ! D25 D(8,2,3,9) 1.547 -DE/DX = 0.0 ! ! D26 D(15,2,3,4) 65.8706 -DE/DX = -0.0001 ! ! D27 D(15,2,3,9) -102.9881 -DE/DX = 0.0 ! ! D28 D(18,2,3,4) 71.5586 -DE/DX = 0.0 ! ! D29 D(18,2,3,9) -97.3001 -DE/DX = 0.0 ! ! D30 D(1,2,15,14) 64.6307 -DE/DX = 0.0 ! ! D31 D(1,2,15,21) 179.5762 -DE/DX = 0.0 ! ! D32 D(3,2,15,14) -56.6113 -DE/DX = 0.0 ! ! D33 D(3,2,15,21) 58.3341 -DE/DX = -0.0001 ! ! D34 D(8,2,15,14) -178.5861 -DE/DX = 0.0 ! ! D35 D(8,2,15,21) -63.6407 -DE/DX = 0.0 ! ! D36 D(2,3,4,5) 1.0705 -DE/DX = 0.0 ! ! D37 D(2,3,4,10) -168.4246 -DE/DX = 0.0 ! ! D38 D(9,3,4,5) 169.9953 -DE/DX = 0.0 ! ! D39 D(9,3,4,10) 0.5003 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 34.1572 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) -167.9984 -DE/DX = 0.0 ! ! D42 D(3,4,5,14) -64.3774 -DE/DX = -0.0001 ! ! D43 D(3,4,5,17) -70.3682 -DE/DX = -0.0001 ! ! D44 D(10,4,5,6) -156.4365 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 1.408 -DE/DX = 0.0 ! ! D46 D(10,4,5,14) 105.029 -DE/DX = -0.0001 ! ! D47 D(10,4,5,17) 99.0381 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -31.916 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -156.4961 -DE/DX = -0.0001 ! ! D50 D(4,5,6,23) 88.7008 -DE/DX = -0.0001 ! ! D51 D(11,5,6,1) 169.2353 -DE/DX = 0.0 ! ! D52 D(11,5,6,12) 44.6553 -DE/DX = 0.0 ! ! D53 D(11,5,6,23) -70.1478 -DE/DX = 0.0 ! ! D54 D(14,5,6,1) 67.7507 -DE/DX = 0.0 ! ! D55 D(14,5,6,12) -56.8293 -DE/DX = 0.0 ! ! D56 D(14,5,6,23) -171.6324 -DE/DX = 0.0 ! ! D57 D(17,5,6,1) 92.8366 -DE/DX = 0.0001 ! ! D58 D(17,5,6,12) -31.7435 -DE/DX = 0.0 ! ! D59 D(17,5,6,23) -146.5466 -DE/DX = 0.0 ! ! D60 D(4,5,14,15) 57.8971 -DE/DX = 0.0 ! ! D61 D(4,5,14,20) -56.9989 -DE/DX = 0.0 ! ! D62 D(6,5,14,15) -63.3701 -DE/DX = 0.0 ! ! D63 D(6,5,14,20) -178.2661 -DE/DX = 0.0 ! ! D64 D(11,5,14,15) 179.9317 -DE/DX = 0.0 ! ! D65 D(11,5,14,20) 65.0357 -DE/DX = 0.0 ! ! D66 D(4,5,17,12) 139.7096 -DE/DX = 0.0 ! ! D67 D(6,5,17,12) 16.6105 -DE/DX = 0.0 ! ! D68 D(11,5,17,12) -100.5394 -DE/DX = 0.0 ! ! D69 D(1,6,12,17) -93.1769 -DE/DX = -0.0001 ! ! D70 D(5,6,12,17) 32.7836 -DE/DX = -0.0001 ! ! D71 D(23,6,12,17) 149.0753 -DE/DX = 0.0 ! ! D72 D(6,12,17,5) -23.0689 -DE/DX = 0.0 ! ! D73 D(6,12,17,14) 26.6192 -DE/DX = -0.0001 ! ! D74 D(16,13,20,14) -108.7724 -DE/DX = 0.0 ! ! D75 D(19,13,20,14) 124.2402 -DE/DX = 0.0 ! ! D76 D(21,13,20,14) 8.3374 -DE/DX = 0.0 ! ! D77 D(16,13,21,15) 107.5185 -DE/DX = 0.0 ! ! D78 D(19,13,21,15) -125.2104 -DE/DX = 0.0 ! ! D79 D(20,13,21,15) -9.331 -DE/DX = 0.0 ! ! D80 D(5,14,15,2) -0.8147 -DE/DX = 0.0 ! ! D81 D(5,14,15,18) 105.9861 -DE/DX = 0.0001 ! ! D82 D(5,14,15,21) -111.3009 -DE/DX = 0.0001 ! ! D83 D(17,14,15,2) -101.2066 -DE/DX = -0.0001 ! ! D84 D(17,14,15,18) 5.5941 -DE/DX = -0.0001 ! ! D85 D(17,14,15,21) 148.3071 -DE/DX = -0.0001 ! ! D86 D(20,14,15,2) 108.8107 -DE/DX = 0.0 ! ! D87 D(20,14,15,18) -144.3886 -DE/DX = 0.0 ! ! D88 D(20,14,15,21) -1.6755 -DE/DX = 0.0 ! ! D89 D(15,14,17,12) 66.8517 -DE/DX = 0.0001 ! ! D90 D(20,14,17,12) -143.7162 -DE/DX = 0.0 ! ! D91 D(5,14,20,13) 108.7093 -DE/DX = 0.0 ! ! D92 D(15,14,20,13) -4.243 -DE/DX = 0.0 ! ! D93 D(17,14,20,13) -160.8246 -DE/DX = 0.0001 ! ! D94 D(2,15,21,13) -107.9617 -DE/DX = 0.0 ! ! D95 D(14,15,21,13) 6.9155 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:50:21 2017.