Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4844. 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 06-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61716 -0.77507 1.41341 C -0.57019 0.66209 1.45807 C -0.98616 1.36104 0.36357 C -1.08754 -1.37971 0.28843 H -0.10938 -1.33563 2.19358 H -0.0326 1.14082 2.27131 H -0.80371 2.43324 0.28376 H -0.9621 -2.45078 0.13328 C -2.10373 -0.71702 -0.60557 H -2.00131 -1.06529 -1.65055 H -3.10798 -1.06589 -0.27903 C -2.06108 0.82301 -0.54865 H -3.0346 1.20052 -0.16576 H -1.96766 1.24191 -1.5679 C 2.42062 -0.03177 0.32081 H 2.27611 -0.06601 1.40841 H 3.45907 -0.03322 -0.03325 O 1.76557 1.15749 -0.19904 O 1.73632 -1.17115 -0.27211 C 0.65469 0.71433 -0.9515 H 0.26408 1.4916 -1.57715 C 0.64888 -0.65562 -1.00479 H 0.21483 -1.38977 -1.65021 Add virtual bond connecting atoms C20 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H21 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H21 and H7 Dist= 4.43D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.24D+00. Add virtual bond connecting atoms C22 and C4 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4386 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.361 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3636 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.509 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,21) 2.3123 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.507 calculate D2E/DX2 analytically ! ! R12 R(4,22) 2.2829 calculate D2E/DX2 analytically ! ! R13 R(7,21) 2.343 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1062 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1121 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5417 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1121 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(14,21) 2.2457 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0977 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.4538 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4553 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.413 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.4089 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0715 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.371 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0696 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.7336 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5424 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.7208 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5004 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.6688 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.7404 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.7736 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3157 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 95.8313 calculate D2E/DX2 analytically ! ! A10 A(2,3,21) 122.5256 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 115.1814 calculate D2E/DX2 analytically ! ! A12 A(7,3,20) 96.9208 calculate D2E/DX2 analytically ! ! A13 A(12,3,20) 93.7343 calculate D2E/DX2 analytically ! ! A14 A(12,3,21) 84.1407 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.9739 calculate D2E/DX2 analytically ! ! A16 A(1,4,9) 121.8725 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 93.6952 calculate D2E/DX2 analytically ! ! A18 A(8,4,9) 115.1804 calculate D2E/DX2 analytically ! ! A19 A(8,4,22) 98.2549 calculate D2E/DX2 analytically ! ! A20 A(9,4,22) 92.1415 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 111.0699 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 107.2639 calculate D2E/DX2 analytically ! ! A23 A(4,9,12) 113.4981 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 105.2005 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 110.2919 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 109.1172 calculate D2E/DX2 analytically ! ! A27 A(3,12,9) 113.4653 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 107.1218 calculate D2E/DX2 analytically ! ! A29 A(3,12,14) 111.2179 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 109.1214 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 110.2843 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 105.2289 calculate D2E/DX2 analytically ! ! A33 A(12,14,21) 97.4617 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 116.3788 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6921 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 108.5026 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.1889 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.2115 calculate D2E/DX2 analytically ! ! A39 A(18,15,19) 106.4324 calculate D2E/DX2 analytically ! ! A40 A(15,18,20) 106.7433 calculate D2E/DX2 analytically ! ! A41 A(15,19,22) 106.7568 calculate D2E/DX2 analytically ! ! A42 A(3,20,18) 100.1282 calculate D2E/DX2 analytically ! ! A43 A(3,20,22) 108.2887 calculate D2E/DX2 analytically ! ! A44 A(18,20,21) 111.7169 calculate D2E/DX2 analytically ! ! A45 A(18,20,22) 109.7195 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 134.4744 calculate D2E/DX2 analytically ! ! A47 A(3,21,14) 56.8331 calculate D2E/DX2 analytically ! ! A48 A(7,21,14) 65.7017 calculate D2E/DX2 analytically ! ! A49 A(7,21,20) 89.651 calculate D2E/DX2 analytically ! ! A50 A(14,21,20) 106.2131 calculate D2E/DX2 analytically ! ! A51 A(4,22,19) 100.1613 calculate D2E/DX2 analytically ! ! A52 A(4,22,20) 107.3458 calculate D2E/DX2 analytically ! ! A53 A(4,22,23) 79.3651 calculate D2E/DX2 analytically ! ! A54 A(19,22,20) 110.0068 calculate D2E/DX2 analytically ! ! A55 A(19,22,23) 112.0784 calculate D2E/DX2 analytically ! ! A56 A(20,22,23) 135.321 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.704 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -168.9794 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 168.0418 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.2337 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 167.981 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -28.7733 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 66.0595 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.3913 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 162.8543 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -102.3128 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.0153 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 30.6028 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -67.3737 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,21) -73.6525 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,7) -1.1172 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,12) -161.4991 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,20) 100.5244 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,21) 94.2456 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,9) -29.6723 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,13) 90.8176 calculate D2E/DX2 analytically ! ! D21 D(2,3,12,14) -154.6982 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,9) 168.9161 calculate D2E/DX2 analytically ! ! D23 D(7,3,12,13) -70.5939 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,14) 43.8903 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,9) 69.4699 calculate D2E/DX2 analytically ! ! D26 D(20,3,12,13) -170.0401 calculate D2E/DX2 analytically ! ! D27 D(20,3,12,14) -55.5559 calculate D2E/DX2 analytically ! ! D28 D(21,3,12,9) 95.0944 calculate D2E/DX2 analytically ! ! D29 D(21,3,12,13) -144.4157 calculate D2E/DX2 analytically ! ! D30 D(21,3,12,14) -29.9315 calculate D2E/DX2 analytically ! ! D31 D(2,3,20,18) -57.6277 calculate D2E/DX2 analytically ! ! D32 D(2,3,20,22) 57.2089 calculate D2E/DX2 analytically ! ! D33 D(7,3,20,18) 64.4102 calculate D2E/DX2 analytically ! ! D34 D(7,3,20,22) 179.2467 calculate D2E/DX2 analytically ! ! D35 D(12,3,20,18) -179.6489 calculate D2E/DX2 analytically ! ! D36 D(12,3,20,22) -64.8124 calculate D2E/DX2 analytically ! ! D37 D(2,3,21,14) 139.5396 calculate D2E/DX2 analytically ! ! D38 D(12,3,21,14) 15.8815 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,10) 151.8665 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,11) -93.679 calculate D2E/DX2 analytically ! ! D41 D(1,4,9,12) 26.9236 calculate D2E/DX2 analytically ! ! D42 D(8,4,9,10) -43.9833 calculate D2E/DX2 analytically ! ! D43 D(8,4,9,11) 70.4712 calculate D2E/DX2 analytically ! ! D44 D(8,4,9,12) -168.9261 calculate D2E/DX2 analytically ! ! D45 D(22,4,9,10) 56.1737 calculate D2E/DX2 analytically ! ! D46 D(22,4,9,11) 170.6282 calculate D2E/DX2 analytically ! ! D47 D(22,4,9,12) -68.7692 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,19) 56.273 calculate D2E/DX2 analytically ! ! D49 D(1,4,22,20) -58.5695 calculate D2E/DX2 analytically ! ! D50 D(1,4,22,23) 167.0593 calculate D2E/DX2 analytically ! ! D51 D(8,4,22,19) -65.7654 calculate D2E/DX2 analytically ! ! D52 D(8,4,22,20) 179.3921 calculate D2E/DX2 analytically ! ! D53 D(8,4,22,23) 45.0208 calculate D2E/DX2 analytically ! ! D54 D(9,4,22,19) 178.4079 calculate D2E/DX2 analytically ! ! D55 D(9,4,22,20) 63.5654 calculate D2E/DX2 analytically ! ! D56 D(9,4,22,23) -70.8058 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,3) 1.5099 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,13) -117.843 calculate D2E/DX2 analytically ! ! D59 D(4,9,12,14) 127.0358 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,3) -123.8501 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,13) 116.7971 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,14) 1.6758 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,3) 121.0609 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,13) 1.708 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,14) -113.4132 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,21) 31.0267 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,21) -95.7633 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,21) 146.6846 calculate D2E/DX2 analytically ! ! D69 D(12,14,21,3) -21.9999 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,7) -51.3171 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,20) 30.7369 calculate D2E/DX2 analytically ! ! D72 D(16,15,18,20) -110.7931 calculate D2E/DX2 analytically ! ! D73 D(17,15,18,20) 121.9868 calculate D2E/DX2 analytically ! ! D74 D(19,15,18,20) 5.8909 calculate D2E/DX2 analytically ! ! D75 D(16,15,19,22) 111.5509 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,22) -121.3404 calculate D2E/DX2 analytically ! ! D77 D(18,15,19,22) -5.2596 calculate D2E/DX2 analytically ! ! D78 D(15,18,20,3) 109.3346 calculate D2E/DX2 analytically ! ! D79 D(15,18,20,21) -165.1196 calculate D2E/DX2 analytically ! ! D80 D(15,18,20,22) -4.4101 calculate D2E/DX2 analytically ! ! D81 D(15,19,22,4) -110.1254 calculate D2E/DX2 analytically ! ! D82 D(15,19,22,20) 2.6798 calculate D2E/DX2 analytically ! ! D83 D(15,19,22,23) 167.3227 calculate D2E/DX2 analytically ! ! D84 D(18,20,21,7) -78.2965 calculate D2E/DX2 analytically ! ! D85 D(18,20,21,14) -142.8094 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,7) 127.5408 calculate D2E/DX2 analytically ! ! D87 D(22,20,21,14) 63.0279 calculate D2E/DX2 analytically ! ! D88 D(3,20,22,4) 0.8055 calculate D2E/DX2 analytically ! ! D89 D(3,20,22,19) -107.279 calculate D2E/DX2 analytically ! ! D90 D(3,20,22,23) 93.149 calculate D2E/DX2 analytically ! ! D91 D(18,20,22,4) 109.1789 calculate D2E/DX2 analytically ! ! D92 D(18,20,22,19) 1.0943 calculate D2E/DX2 analytically ! ! D93 D(18,20,22,23) -158.4776 calculate D2E/DX2 analytically ! ! D94 D(21,20,22,4) -96.2955 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,19) 155.6199 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,23) -3.9521 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 -0.617156 -0.775072 1.413414 2 6 0 -0.570190 0.662092 1.458074 3 6 0 -0.986155 1.361039 0.363565 4 6 0 -1.087537 -1.379712 0.288426 5 1 0 -0.109382 -1.335626 2.193576 6 1 0 -0.032596 1.140816 2.271309 7 1 0 -0.803712 2.433240 0.283762 8 1 0 -0.962103 -2.450784 0.133283 9 6 0 -2.103731 -0.717015 -0.605570 10 1 0 -2.001312 -1.065285 -1.650552 11 1 0 -3.107977 -1.065885 -0.279031 12 6 0 -2.061077 0.823014 -0.548650 13 1 0 -3.034599 1.200519 -0.165758 14 1 0 -1.967655 1.241907 -1.567898 15 6 0 2.420619 -0.031766 0.320813 16 1 0 2.276111 -0.066005 1.408412 17 1 0 3.459073 -0.033223 -0.033249 18 8 0 1.765573 1.157490 -0.199039 19 8 0 1.736322 -1.171146 -0.272113 20 6 0 0.654693 0.714331 -0.951497 21 1 0 0.264082 1.491603 -1.577153 22 6 0 0.648881 -0.655621 -1.004787 23 1 0 0.214825 -1.389774 -1.650212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438625 0.000000 3 C 2.408592 1.363636 0.000000 4 C 1.361046 2.409292 2.743655 0.000000 5 H 1.086604 2.178115 3.374859 2.142038 0.000000 6 H 2.179064 1.086064 2.144122 3.376061 2.478851 7 H 3.406491 2.137874 1.090536 3.823504 4.281803 8 H 2.136758 3.405681 3.818848 1.089495 2.493094 9 C 2.507902 2.917586 2.550786 1.506999 3.492181 10 H 3.374611 3.833471 3.312742 2.166445 4.292995 11 H 3.025414 3.527577 3.287099 2.121950 3.895910 12 C 2.913500 2.505111 1.508995 2.549604 3.998580 13 H 3.498682 3.000008 2.121809 3.264188 4.533804 14 H 3.844512 3.383135 2.169812 3.330681 4.923976 15 C 3.312757 3.274101 3.680739 3.758346 3.407080 16 H 2.978892 2.938370 3.710868 3.780783 2.814071 17 H 4.388487 4.352295 4.675626 4.752701 4.403280 18 O 3.465862 2.906412 2.816019 3.849059 3.931373 19 O 2.921769 3.416768 3.771993 2.886500 3.084364 20 C 3.070623 2.703535 2.200000 2.992957 3.831138 21 H 3.854593 3.255257 2.312256 3.681265 4.727695 22 C 2.732181 3.047653 2.934731 2.282949 3.356620 23 H 3.233551 3.806290 3.614502 2.335501 3.857817 6 7 8 9 10 6 H 0.000000 7 H 2.493055 0.000000 8 H 4.281907 4.888908 0.000000 9 C 4.002196 3.522083 2.203446 0.000000 10 H 4.911590 4.173187 2.486288 1.106241 0.000000 11 H 4.564179 4.227322 2.587030 1.112137 1.762322 12 C 3.488252 2.206061 3.520018 1.541671 2.187106 13 H 3.867154 2.588151 4.209119 2.176439 2.899338 14 H 4.300486 2.490518 4.188212 2.186771 2.308917 15 C 3.346289 4.058810 4.162886 4.668779 4.950547 16 H 2.744292 4.122666 4.218904 4.864458 5.352772 17 H 4.345240 4.935106 5.041739 5.633819 5.787627 18 O 3.055537 2.908928 4.535449 4.318628 4.608366 19 O 3.865648 4.444364 3.013854 3.881164 3.985123 20 C 3.322760 2.570498 3.716010 3.126871 3.272625 21 H 3.875788 2.343047 4.468952 3.380607 3.416881 22 C 3.797947 3.648486 2.667036 2.782088 2.758326 23 H 4.673696 4.403761 2.385740 2.630510 2.239767 11 12 13 14 15 11 H 0.000000 12 C 2.176381 0.000000 13 H 2.270419 1.112143 0.000000 14 H 2.878787 1.105923 1.762407 0.000000 15 C 5.656376 4.644590 5.613794 4.944332 0.000000 16 H 5.730238 4.840625 5.682054 5.345896 1.097691 17 H 6.652289 5.609887 6.611161 5.781910 1.097155 18 O 5.357358 3.857117 4.800480 3.977171 1.453844 19 O 4.845447 4.298068 5.328958 4.606661 1.455339 20 C 4.216523 2.747636 3.803241 2.744995 2.300854 21 H 4.426810 2.628915 3.599731 2.245681 3.251704 22 C 3.848249 3.120624 4.209186 3.280849 2.299014 23 H 3.609163 3.360000 4.412706 3.419903 3.254943 16 17 18 19 20 16 H 0.000000 17 H 1.865170 0.000000 18 O 2.083624 2.076831 0.000000 19 O 2.082516 2.078412 2.329966 0.000000 20 C 2.967674 3.044103 1.413024 2.277390 0.000000 21 H 3.922754 3.862215 2.065261 3.310718 1.071529 22 C 2.969689 3.037835 2.276753 1.408938 1.371000 23 H 3.918730 3.870393 3.316516 2.064439 2.260297 21 22 23 21 H 0.000000 22 C 2.255270 0.000000 23 H 2.882724 1.069560 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617156 -0.775072 1.413414 2 6 0 -0.570190 0.662092 1.458074 3 6 0 -0.986155 1.361039 0.363565 4 6 0 -1.087537 -1.379712 0.288426 5 1 0 -0.109382 -1.335626 2.193576 6 1 0 -0.032596 1.140816 2.271309 7 1 0 -0.803712 2.433240 0.283762 8 1 0 -0.962103 -2.450784 0.133283 9 6 0 -2.103731 -0.717015 -0.605570 10 1 0 -2.001312 -1.065285 -1.650552 11 1 0 -3.107977 -1.065885 -0.279031 12 6 0 -2.061077 0.823014 -0.548650 13 1 0 -3.034599 1.200519 -0.165758 14 1 0 -1.967655 1.241907 -1.567898 15 6 0 2.420619 -0.031766 0.320813 16 1 0 2.276111 -0.066005 1.408412 17 1 0 3.459073 -0.033223 -0.033249 18 8 0 1.765573 1.157490 -0.199039 19 8 0 1.736322 -1.171146 -0.272113 20 6 0 0.654693 0.714331 -0.951497 21 1 0 0.264082 1.491603 -1.577153 22 6 0 0.648881 -0.655621 -1.004787 23 1 0 0.214825 -1.389774 -1.650212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9466393 1.0716692 0.9828310 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.166255877126 -1.464673598513 2.670965349341 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.077502767799 1.251172761955 2.755360518436 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.863562585947 2.571991240440 0.687038258457 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.055147242748 -2.607277531643 0.545046126558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.206702170126 -2.523967223094 4.145257868625 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.061597259913 2.155829928498 4.292151950113 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.518795108172 4.598157460423 0.536232443874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.818111507726 -4.631310300474 0.251868345124 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.975475493757 -1.354961528678 -1.144361477337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.781931689118 -2.013096465495 -3.119091271132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.873225460065 -2.014230122704 -0.527292195631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.894870866927 1.555271511145 -1.036798265853 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.734560770386 2.268652731939 -0.313237247380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.718328804586 2.346864545062 -2.962897847345 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.574307046073 -0.060029315480 0.606248686824 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 4.301226496540 -0.124731625239 2.661512939224 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 38 - 38 6.536700707438 -0.062782813926 -0.062831527238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 39 - 42 3.336449693420 2.187338932049 -0.376129222809 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.281172938771 -2.213145366412 -0.514219070243 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 1.237190655453 1.349889967876 -1.798068769308 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 0.499042966310 2.818721241630 -2.980387262704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 1.226207346238 -1.238944126386 -1.898772274929 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.405960261507 -2.626292166022 -3.118448764247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5724235919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116634090637E-01 A.U. after 17 cycles NFock= 16 Conv=0.20D-08 -V/T= 0.9997 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=1.99D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.32D-04 Max=8.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=2.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=3.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.34D-06 Max=8.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.67D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.61D-07 Max=4.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=7.60D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.05D-08 Max=8.10D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.11D-09 Max=8.08D-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 -- -1.16837 -1.08675 -1.05836 -0.96611 -0.95439 Alpha occ. eigenvalues -- -0.95016 -0.87145 -0.80381 -0.79233 -0.76330 Alpha occ. eigenvalues -- -0.65942 -0.63345 -0.62344 -0.59932 -0.58270 Alpha occ. eigenvalues -- -0.56870 -0.55639 -0.53137 -0.50773 -0.49840 Alpha occ. eigenvalues -- -0.49181 -0.48447 -0.46382 -0.46216 -0.44484 Alpha occ. eigenvalues -- -0.43117 -0.42304 -0.39146 -0.31405 -0.30102 Alpha virt. eigenvalues -- 0.01737 0.02844 0.06081 0.08273 0.08587 Alpha virt. eigenvalues -- 0.11147 0.14352 0.14858 0.16296 0.17188 Alpha virt. eigenvalues -- 0.17281 0.18223 0.18411 0.18889 0.19141 Alpha virt. eigenvalues -- 0.20595 0.20843 0.20969 0.21259 0.21736 Alpha virt. eigenvalues -- 0.22072 0.22655 0.23071 0.23474 0.24103 Alpha virt. eigenvalues -- 0.24181 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16837 -1.08675 -1.05836 -0.96611 -0.95439 1 1 C 1S 0.07270 0.31559 -0.02912 -0.31691 -0.27373 2 1PX 0.00625 -0.04551 -0.00066 0.00316 -0.03887 3 1PY 0.01465 0.05336 0.01494 -0.04938 -0.08345 4 1PZ -0.02995 -0.10557 0.01512 0.00580 -0.01573 5 2 C 1S 0.07517 0.31667 0.01854 -0.28074 -0.33976 6 1PX 0.00618 -0.04822 0.00402 0.00120 -0.02461 7 1PY -0.01136 -0.04278 0.01836 0.07428 0.03962 8 1PZ -0.03241 -0.11015 -0.01116 -0.00605 0.01717 9 3 C 1S 0.07598 0.34968 0.04225 -0.04786 -0.10526 10 1PX 0.01855 -0.03097 0.01589 -0.02633 -0.12971 11 1PY -0.02661 -0.10678 0.00385 0.04336 0.02497 12 1PZ -0.00196 0.00947 -0.00380 -0.12627 -0.14025 13 4 C 1S 0.07056 0.34439 -0.05151 -0.11999 0.02692 14 1PX 0.01747 -0.02267 -0.01220 -0.03131 -0.13353 15 1PY 0.02536 0.10858 -0.00062 -0.03228 -0.01142 16 1PZ 0.00028 0.01585 0.00279 -0.12897 -0.13884 17 5 H 1S 0.02424 0.09021 -0.01290 -0.13256 -0.11818 18 6 H 1S 0.02558 0.09054 0.01018 -0.11755 -0.14618 19 7 H 1S 0.02731 0.11302 0.02507 0.00366 -0.04322 20 8 H 1S 0.02457 0.11034 -0.02643 -0.03060 0.01941 21 9 C 1S 0.04952 0.35877 -0.02460 0.09015 0.41474 22 1PX 0.01829 0.06070 -0.00848 -0.01025 -0.04402 23 1PY 0.00706 0.05200 0.00988 0.03102 0.05344 24 1PZ 0.00912 0.05629 -0.00397 -0.05543 -0.03052 25 10 H 1S 0.02081 0.13734 -0.01267 0.06802 0.19057 26 11 H 1S 0.01590 0.13813 -0.00958 0.03226 0.19393 27 12 C 1S 0.05063 0.36143 0.01020 0.12537 0.34379 28 1PX 0.01883 0.05937 0.00787 -0.00096 -0.06674 29 1PY -0.00802 -0.05771 0.01193 -0.00583 -0.08957 30 1PZ 0.00876 0.05218 0.00272 -0.04889 -0.05127 31 13 H 1S 0.01636 0.13981 0.00375 0.04738 0.16030 32 14 H 1S 0.02116 0.13820 0.00726 0.08478 0.15786 33 15 C 1S 0.32509 -0.11978 0.00565 -0.35778 0.23899 34 1PX -0.15293 0.02435 0.00154 -0.02582 0.02466 35 1PY 0.00469 0.00212 0.24719 -0.00323 0.00937 36 1PZ -0.11693 0.03577 0.00670 -0.03070 -0.00437 37 16 H 1S 0.10444 -0.03300 0.00191 -0.17550 0.09421 38 17 H 1S 0.09828 -0.04664 0.00200 -0.16425 0.11701 39 18 O 1S 0.46471 -0.13096 0.62653 -0.08059 0.08597 40 1PX -0.06557 -0.03487 -0.05963 -0.17917 0.13188 41 1PY -0.20938 0.05019 -0.08935 0.05802 -0.04670 42 1PZ -0.03558 -0.00840 -0.03252 -0.14804 0.07991 43 19 O 1S 0.47131 -0.15109 -0.62004 -0.06766 0.05798 44 1PX -0.06076 -0.03229 0.05872 -0.17354 0.11850 45 1PY 0.21383 -0.05142 -0.08778 -0.04093 0.03226 46 1PZ -0.02439 -0.00971 0.02998 -0.14859 0.07687 47 20 C 1S 0.30268 0.08535 0.15925 0.38737 -0.21632 48 1PX 0.13447 -0.09268 0.12028 -0.01635 0.01214 49 1PY -0.07972 -0.01243 0.11168 -0.08418 0.04489 50 1PZ 0.09625 -0.00523 0.08253 -0.06021 0.00019 51 21 H 1S 0.07430 0.06253 0.06777 0.17367 -0.08070 52 22 C 1S 0.30383 0.07519 -0.15800 0.37689 -0.19592 53 1PX 0.13690 -0.09427 -0.11458 -0.01007 -0.00082 54 1PY 0.06972 0.02120 0.12170 0.09630 -0.05989 55 1PZ 0.10465 -0.00862 -0.07651 -0.05076 -0.00372 56 23 H 1S 0.07372 0.05879 -0.06847 0.16149 -0.05985 6 7 8 9 10 O O O O O Eigenvalues -- -0.95016 -0.87145 -0.80381 -0.79233 -0.76330 1 1 C 1S 0.26017 -0.02814 -0.17536 0.24067 -0.20872 2 1PX -0.03839 0.01870 0.01862 0.02134 -0.09397 3 1PY -0.15371 -0.00089 0.12713 -0.14807 -0.21726 4 1PZ -0.10206 -0.00122 0.02273 -0.01227 -0.21804 5 2 C 1S -0.21114 -0.03313 0.19241 -0.23235 -0.20931 6 1PX 0.03510 0.02036 -0.00623 -0.03109 -0.07997 7 1PY -0.17147 -0.00403 0.11144 -0.15651 0.23537 8 1PZ 0.09128 0.00024 -0.00426 0.01190 -0.20399 9 3 C 1S -0.44657 -0.02900 0.08089 -0.03369 0.36070 10 1PX 0.03040 0.02505 0.02182 -0.18822 0.01251 11 1PY -0.01349 -0.00388 -0.02335 0.01287 0.14212 12 1PZ -0.01368 -0.02492 0.15238 -0.20523 -0.03034 13 4 C 1S 0.44798 -0.02114 -0.10683 0.01509 0.35750 14 1PX 0.00418 0.02275 -0.02813 0.18431 0.01191 15 1PY -0.01152 0.00147 0.00225 -0.00304 -0.14076 16 1PZ 0.03380 -0.02128 -0.14649 0.21131 -0.03981 17 5 H 1S 0.11295 -0.00700 -0.10323 0.15275 -0.14815 18 6 H 1S -0.09204 -0.00887 0.11260 -0.14786 -0.14844 19 7 H 1S -0.20998 -0.01319 0.01398 -0.01894 0.25118 20 8 H 1S 0.21140 -0.00820 -0.03526 0.00445 0.25111 21 9 C 1S 0.19478 -0.04581 0.08613 -0.34256 -0.14649 22 1PX 0.06337 0.02558 -0.00457 0.02880 0.15561 23 1PY -0.15403 -0.00828 -0.03562 0.19128 -0.16243 24 1PZ 0.05131 -0.01752 -0.04292 0.02884 0.11112 25 10 H 1S 0.09409 -0.00467 0.07466 -0.20028 -0.08917 26 11 H 1S 0.09016 -0.03432 0.03958 -0.19580 -0.09956 27 12 C 1S -0.28347 -0.05142 -0.07520 0.35138 -0.13790 28 1PX -0.05794 0.02583 -0.00681 -0.02652 0.16458 29 1PY -0.13012 0.00476 -0.04974 0.18581 0.14962 30 1PZ -0.05565 -0.01855 0.03480 -0.01960 0.12138 31 13 H 1S -0.13336 -0.03776 -0.03249 0.20087 -0.09263 32 14 H 1S -0.13130 -0.00760 -0.06975 0.20536 -0.08709 33 15 C 1S -0.06607 0.45865 0.00000 0.00092 0.04536 34 1PX -0.00604 0.10017 0.00298 0.00308 0.02889 35 1PY 0.06322 -0.00610 0.25895 0.13163 0.01308 36 1PZ -0.00230 0.08095 0.00910 0.00185 0.01335 37 16 H 1S -0.03046 0.24134 0.00087 -0.00140 0.01866 38 17 H 1S -0.03160 0.24326 -0.00024 0.00157 0.03521 39 18 O 1S 0.07885 -0.37164 0.10651 0.05926 0.03326 40 1PX 0.01572 0.10664 0.27317 0.14976 0.03149 41 1PY -0.01135 -0.17294 -0.06945 -0.03430 0.02667 42 1PZ -0.00484 0.07883 0.21350 0.09330 0.04205 43 19 O 1S -0.10143 -0.36670 -0.11405 -0.05936 0.02633 44 1PX -0.08142 0.11119 -0.27695 -0.14660 0.00251 45 1PY -0.02758 0.16606 -0.04698 -0.02302 -0.03468 46 1PZ -0.04753 0.09187 -0.21947 -0.09944 0.01449 47 20 C 1S -0.01277 0.23390 -0.31771 -0.13615 -0.04492 48 1PX 0.04835 -0.12862 -0.01285 -0.01717 -0.05707 49 1PY -0.06871 -0.21192 -0.23096 -0.09819 0.06264 50 1PZ -0.00843 -0.10703 0.02931 -0.01374 0.02291 51 21 H 1S -0.05046 0.08871 -0.25068 -0.08425 0.01813 52 22 C 1S 0.13044 0.23358 0.32291 0.14011 -0.01732 53 1PX -0.04425 -0.12607 0.00656 0.01506 -0.05107 54 1PY -0.03783 0.22132 -0.22396 -0.09637 -0.08275 55 1PZ -0.00666 -0.09126 -0.04115 0.00200 0.01309 56 23 H 1S 0.09649 0.08852 0.25017 0.08673 0.04042 11 12 13 14 15 O O O O O Eigenvalues -- -0.65942 -0.63345 -0.62344 -0.59932 -0.58270 1 1 C 1S -0.05410 0.00467 -0.03596 0.22102 -0.00852 2 1PX -0.11330 -0.14734 -0.02989 0.05359 -0.07450 3 1PY 0.03539 0.13606 0.16324 -0.12123 -0.04943 4 1PZ -0.15404 -0.12085 -0.17308 0.14201 -0.01990 5 2 C 1S -0.04759 0.01109 -0.05392 -0.21918 -0.02249 6 1PX -0.11345 -0.15674 -0.04038 -0.05684 -0.07016 7 1PY -0.01547 -0.11431 -0.15962 -0.10898 0.04908 8 1PZ -0.15517 -0.12725 -0.18981 -0.14506 -0.02222 9 3 C 1S 0.02921 -0.01294 -0.04446 0.21835 -0.01133 10 1PX -0.06977 -0.08215 0.02552 0.04379 -0.05188 11 1PY -0.13804 -0.19354 -0.24144 0.18205 0.00677 12 1PZ 0.05673 0.03119 -0.07876 -0.13356 0.10729 13 4 C 1S 0.03587 -0.01338 -0.05619 -0.21541 -0.01871 14 1PX -0.05974 -0.06770 0.03647 -0.02994 -0.06158 15 1PY 0.12977 0.19722 0.25499 0.17139 0.01150 16 1PZ 0.05838 0.03733 -0.04928 0.14073 0.11531 17 5 H 1S -0.14226 -0.14708 -0.15822 0.23676 -0.01766 18 6 H 1S -0.13752 -0.14273 -0.17286 -0.23322 -0.02850 19 7 H 1S -0.08991 -0.13948 -0.16757 0.24508 -0.01041 20 8 H 1S -0.07999 -0.14013 -0.18196 -0.24138 -0.03212 21 9 C 1S 0.00240 -0.01498 -0.00147 0.17666 0.00882 22 1PX -0.00432 0.07131 0.17184 -0.17385 -0.25744 23 1PY 0.05335 0.07151 0.12609 -0.05830 0.01221 24 1PZ 0.16888 0.13769 0.02540 -0.09265 0.24409 25 10 H 1S -0.12500 -0.10104 -0.03157 0.14211 -0.17649 26 11 H 1S 0.02296 -0.03952 -0.12638 0.18210 0.21018 27 12 C 1S 0.01110 -0.01692 -0.01156 -0.17568 -0.00113 28 1PX -0.01127 0.06714 0.17279 0.18005 -0.24906 29 1PY -0.06162 -0.08622 -0.14115 -0.07377 -0.01911 30 1PZ 0.16363 0.13376 0.01842 0.06902 0.24527 31 13 H 1S 0.03231 -0.03753 -0.13474 -0.18886 0.20241 32 14 H 1S -0.11968 -0.10454 -0.04191 -0.13335 -0.17838 33 15 C 1S -0.09815 0.00997 0.02714 -0.00265 0.12737 34 1PX -0.22995 0.32147 -0.11611 0.00211 0.20318 35 1PY 0.00510 0.00254 -0.01039 0.15636 -0.00899 36 1PZ -0.14417 -0.30697 0.35276 -0.01951 0.28812 37 16 H 1S -0.13549 -0.22275 0.24905 -0.01884 0.24843 38 17 H 1S -0.16560 0.26806 -0.12867 0.00369 0.14248 39 18 O 1S -0.15326 0.08153 0.08821 -0.02854 -0.07680 40 1PX -0.05736 0.23321 -0.11724 0.14097 -0.25773 41 1PY -0.27267 0.09265 0.14663 -0.05462 0.09465 42 1PZ 0.00154 -0.20431 0.21734 0.10752 -0.14494 43 19 O 1S -0.15405 0.08025 0.08866 0.01794 -0.07721 44 1PX -0.04722 0.23567 -0.12065 -0.12724 -0.26225 45 1PY 0.27526 -0.08429 -0.15957 -0.01928 -0.07874 46 1PZ 0.02238 -0.20188 0.21187 -0.11865 -0.15865 47 20 C 1S -0.06588 0.02597 0.02462 0.03448 0.04736 48 1PX 0.12967 0.00673 -0.16291 -0.11128 0.17401 49 1PY -0.27139 0.04012 0.07717 0.02882 0.15615 50 1PZ 0.17352 -0.19590 0.07771 -0.05460 0.05538 51 21 H 1S -0.26183 0.09030 0.05735 0.09208 0.02285 52 22 C 1S -0.06716 0.02516 0.02142 -0.04476 0.04595 53 1PX 0.13401 0.00392 -0.16791 0.11358 0.17393 54 1PY 0.25795 -0.02545 -0.08078 0.03203 -0.16027 55 1PZ 0.18938 -0.19548 0.06969 0.06953 0.04961 56 23 H 1S -0.26180 0.08597 0.06287 -0.10795 0.01497 16 17 18 19 20 O O O O O Eigenvalues -- -0.56870 -0.55639 -0.53137 -0.50773 -0.49840 1 1 C 1S -0.09343 -0.00095 -0.00583 0.02851 0.02957 2 1PX -0.07145 -0.05033 -0.03279 -0.17302 -0.08047 3 1PY 0.06245 -0.05339 -0.29188 0.04024 0.10845 4 1PZ -0.08979 0.07262 -0.25610 -0.25053 -0.09670 5 2 C 1S 0.09467 -0.00569 -0.00134 -0.02462 0.03521 6 1PX 0.07583 -0.04823 -0.00472 0.15647 -0.11399 7 1PY 0.03447 0.04991 0.31041 0.00893 -0.09744 8 1PZ 0.09656 0.07105 -0.23295 0.24685 -0.13998 9 3 C 1S -0.11985 -0.00945 -0.02175 -0.07273 -0.01337 10 1PX 0.05963 -0.08562 0.26847 0.11086 0.02312 11 1PY -0.05897 0.04349 -0.04906 0.41619 -0.04332 12 1PZ -0.01005 0.06094 0.30418 -0.08128 0.09459 13 4 C 1S 0.11889 -0.01432 -0.01821 0.07222 -0.02344 14 1PX -0.06714 -0.09277 0.26429 -0.08517 0.04430 15 1PY -0.04807 -0.03576 0.01137 0.41880 -0.02616 16 1PZ -0.00899 0.06220 0.31079 0.11707 0.07615 17 5 H 1S -0.13800 0.03989 -0.04207 -0.19175 -0.10728 18 6 H 1S 0.13545 0.03407 -0.03336 0.18207 -0.13454 19 7 H 1S -0.08949 0.01135 -0.03328 0.28750 -0.03586 20 8 H 1S 0.08520 0.00303 -0.03115 -0.28987 0.00815 21 9 C 1S -0.03182 -0.01457 -0.00806 0.03375 -0.04473 22 1PX 0.03032 -0.21869 -0.19524 0.06811 -0.11739 23 1PY -0.00026 -0.05001 0.26960 0.00499 -0.09339 24 1PZ 0.11685 0.23880 -0.20656 0.20303 -0.10390 25 10 H 1S -0.10369 -0.16476 0.06437 -0.12009 0.07556 26 11 H 1S -0.01154 0.19441 0.01921 0.01378 0.05412 27 12 C 1S 0.03166 -0.02121 -0.00791 -0.03721 -0.04005 28 1PX -0.01842 -0.20455 -0.21037 -0.07370 -0.10553 29 1PY 0.01053 0.04134 -0.24246 0.02360 0.10347 30 1PZ -0.11294 0.24571 -0.22949 -0.21038 -0.05747 31 13 H 1S 0.00279 0.18722 0.01346 -0.01833 0.05856 32 14 H 1S 0.10266 -0.16658 0.07177 0.12723 0.05304 33 15 C 1S 0.00036 -0.09129 -0.01661 0.00436 0.06588 34 1PX 0.00480 -0.23446 0.05512 -0.03550 -0.35129 35 1PY 0.33133 0.00623 0.00703 -0.07479 0.01727 36 1PZ 0.01757 0.05436 -0.03037 -0.01782 -0.09538 37 16 H 1S 0.00526 0.00871 -0.04032 -0.00566 -0.00769 38 17 H 1S -0.00087 -0.22342 0.03848 -0.01953 -0.20423 39 18 O 1S -0.07796 0.14350 0.03413 0.02811 -0.12205 40 1PX 0.26267 0.22910 0.04518 -0.02528 0.00951 41 1PY -0.12220 0.08003 0.05277 0.07899 -0.29601 42 1PZ 0.17840 0.23892 0.04988 0.01922 -0.03031 43 19 O 1S 0.07747 0.14743 0.04081 -0.05084 -0.10939 44 1PX -0.27038 0.21345 0.04181 0.03535 0.01451 45 1PY -0.10976 -0.10538 -0.06797 0.13646 0.26225 46 1PZ -0.18731 0.23595 0.03628 -0.01164 -0.01026 47 20 C 1S 0.17647 0.06885 0.02080 -0.06532 -0.03894 48 1PX -0.20544 -0.18766 -0.05769 0.00968 0.03098 49 1PY 0.12633 -0.14807 -0.05608 0.00988 0.36874 50 1PZ -0.20469 -0.21286 0.00361 0.00683 -0.16234 51 21 H 1S 0.30019 0.08251 -0.00954 -0.01817 0.23987 52 22 C 1S -0.17705 0.06703 0.01355 0.05596 -0.05083 53 1PX 0.21223 -0.18316 -0.05214 -0.00896 0.02071 54 1PY 0.10649 0.16701 0.05935 -0.04928 -0.35365 55 1PZ 0.21150 -0.19374 0.00824 -0.03718 -0.18114 56 23 H 1S -0.30096 0.07415 -0.01582 0.05763 0.23038 21 22 23 24 25 O O O O O Eigenvalues -- -0.49181 -0.48447 -0.46382 -0.46216 -0.44484 1 1 C 1S 0.04645 -0.01572 -0.02907 -0.01090 0.02992 2 1PX -0.08718 0.02765 0.08480 0.21170 0.01972 3 1PY 0.27240 -0.00686 0.06431 0.10126 0.00223 4 1PZ -0.15377 0.02019 0.05476 -0.08983 -0.00970 5 2 C 1S 0.04490 0.01597 0.00171 -0.02954 -0.03162 6 1PX -0.09784 -0.03561 0.16122 0.15144 0.00356 7 1PY -0.25628 0.01522 -0.08500 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0.16380 0.05058 0.17180 -0.01253 0.25967 16 1PZ 0.20074 0.06361 0.07554 -0.05637 0.07021 17 5 H 1S -0.20336 -0.02369 -0.01317 -0.04931 0.25321 18 6 H 1S -0.19641 -0.01384 -0.02877 0.07832 0.22575 19 7 H 1S -0.06131 0.01656 0.09949 -0.06129 0.38941 20 8 H 1S -0.04970 0.03919 0.07976 0.09061 0.35829 21 9 C 1S -0.05886 0.02561 -0.17722 0.03633 -0.17362 22 1PX -0.01797 0.11618 0.02173 0.22906 0.10754 23 1PY 0.03179 0.01651 0.07622 0.00591 0.06151 24 1PZ -0.10157 -0.20423 0.01717 -0.30386 0.03260 25 10 H 1S -0.02212 -0.19747 0.11746 -0.33433 0.14465 26 11 H 1S 0.06294 0.14821 0.14750 0.26263 0.19588 27 12 C 1S -0.05478 -0.12392 -0.11591 -0.06475 -0.15363 28 1PX -0.02624 -0.07424 0.10450 -0.20263 0.09556 29 1PY -0.02483 -0.03952 -0.06554 -0.01902 -0.06607 30 1PZ -0.10099 0.14582 -0.15122 0.30661 0.02167 31 13 H 1S 0.05651 -0.01961 0.23173 -0.22564 0.17480 32 14 H 1S -0.01825 0.20487 -0.06715 0.34681 0.12747 33 15 C 1S -0.04293 0.01815 0.05934 0.00538 -0.01415 34 1PX 0.01109 -0.00291 -0.01616 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0.18660 0.01858 0.16754 17 5 H 1S -0.17512 -0.12822 0.17386 0.19405 0.48062 18 6 H 1S 0.20162 -0.11304 -0.18617 -0.17330 0.27532 19 7 H 1S -0.18386 0.34108 -0.04695 -0.38636 -0.08007 20 8 H 1S 0.23335 0.32157 0.06557 0.39555 -0.16718 21 9 C 1S 0.21106 0.26828 0.31150 -0.15121 0.18370 22 1PX -0.16814 -0.10221 -0.14102 0.08075 -0.01045 23 1PY -0.02134 -0.16928 -0.08455 -0.08265 -0.08203 24 1PZ 0.10697 -0.08849 -0.14206 0.02354 -0.01373 25 10 H 1S -0.03927 -0.25788 -0.30525 0.07841 -0.12484 26 11 H 1S -0.31240 -0.24898 -0.28020 0.12319 -0.12179 27 12 C 1S -0.22542 0.28444 -0.29407 0.16963 0.13180 28 1PX 0.17775 -0.10686 0.13118 -0.08794 -0.02448 29 1PY -0.02763 0.18935 -0.09052 -0.06410 0.10513 30 1PZ -0.11161 -0.07709 0.12819 -0.03232 -0.05297 31 13 H 1S 0.33204 -0.26924 0.26248 -0.13642 -0.09669 32 14 H 1S 0.04965 -0.27239 0.28997 -0.09563 -0.13057 33 15 C 1S 0.00038 0.00054 -0.00015 0.00041 0.01448 34 1PX -0.00024 -0.00035 -0.00004 0.00013 -0.00228 35 1PY 0.00376 -0.00053 -0.00745 0.00822 -0.00010 36 1PZ 0.00221 -0.00508 -0.00138 -0.00006 0.01398 37 16 H 1S -0.00266 0.00704 0.00142 0.00010 -0.02871 38 17 H 1S 0.00049 -0.00061 -0.00022 -0.00028 -0.00207 39 18 O 1S -0.00263 0.00132 0.00223 -0.00071 0.00117 40 1PX 0.00035 -0.00628 0.00154 -0.00580 -0.00594 41 1PY 0.00460 -0.00010 -0.00447 0.00667 0.00208 42 1PZ 0.00244 -0.00705 0.00502 0.00018 -0.00673 43 19 O 1S 0.00262 0.00089 -0.00234 0.00093 0.00105 44 1PX 0.00148 -0.00671 -0.00264 0.00494 -0.00510 45 1PY 0.00564 -0.00102 -0.00495 0.00612 -0.00163 46 1PZ -0.00142 -0.00666 -0.00572 -0.00027 -0.00739 47 20 C 1S -0.00665 -0.02938 0.02061 -0.00781 -0.02539 48 1PX 0.02379 -0.00348 -0.01601 0.01547 0.00429 49 1PY -0.02015 -0.02547 0.04767 -0.03485 -0.02279 50 1PZ 0.00729 0.01167 -0.02941 0.00954 0.00429 51 21 H 1S 0.02813 0.05147 -0.07702 0.04634 0.04457 52 22 C 1S 0.01251 -0.02980 -0.02513 0.00553 -0.02420 53 1PX -0.02525 0.00259 0.01885 -0.01615 0.00385 54 1PY -0.02563 0.03121 0.04997 -0.03134 0.02437 55 1PZ 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0.143529 7 H 0.133688 8 H 0.133733 9 C -0.260132 10 H 0.129029 11 H 0.142523 12 C -0.263569 13 H 0.142964 14 H 0.129114 15 C 0.212088 16 H 0.126415 17 H 0.127251 18 O -0.422203 19 O -0.416519 20 C -0.003070 21 H 0.182360 22 C -0.006643 23 H 0.183203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020140 2 C -0.031910 3 C 0.031158 4 C 0.018080 9 C 0.011421 12 C 0.008509 15 C 0.465754 18 O -0.422203 19 O -0.416519 20 C 0.179290 22 C 0.176559 APT charges: 1 1 C -0.162883 2 C -0.175439 3 C -0.102529 4 C -0.115653 5 H 0.142743 6 H 0.143529 7 H 0.133688 8 H 0.133733 9 C -0.260132 10 H 0.129029 11 H 0.142523 12 C -0.263569 13 H 0.142964 14 H 0.129114 15 C 0.212088 16 H 0.126415 17 H 0.127251 18 O -0.422203 19 O -0.416519 20 C -0.003070 21 H 0.182360 22 C -0.006643 23 H 0.183203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020140 2 C -0.031910 3 C 0.031158 4 C 0.018080 9 C 0.011421 12 C 0.008509 15 C 0.465754 18 O -0.422203 19 O -0.416519 20 C 0.179290 22 C 0.176559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1237 Y= 0.0470 Z= -0.8107 Tot= 1.3864 N-N= 3.815724235919D+02 E-N=-6.868685792840D+02 KE=-3.753199992528D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168372 -1.025322 2 O -1.086750 -1.118971 3 O -1.058361 -0.868246 4 O -0.966108 -0.960312 5 O -0.954390 -0.979916 6 O -0.950159 -0.986723 7 O -0.871452 -0.802447 8 O -0.803814 -0.752962 9 O -0.792327 -0.804515 10 O -0.763303 -0.793562 11 O -0.659415 -0.634401 12 O -0.633455 -0.604829 13 O -0.623441 -0.607146 14 O -0.599321 -0.641469 15 O -0.582697 -0.547276 16 O -0.568701 -0.540484 17 O -0.556395 -0.511037 18 O -0.531372 -0.501017 19 O -0.507727 -0.531718 20 O -0.498396 -0.471172 21 O -0.491810 -0.501830 22 O -0.484470 -0.335979 23 O -0.463817 -0.440237 24 O -0.462163 -0.451216 25 O -0.444845 -0.394836 26 O -0.431171 -0.452313 27 O -0.423038 -0.446299 28 O -0.391457 -0.396045 29 O -0.314053 -0.371220 30 O -0.301019 -0.292500 31 V 0.017373 -0.303066 32 V 0.028441 -0.278362 33 V 0.060809 -0.189394 34 V 0.082732 -0.150135 35 V 0.085873 -0.260130 36 V 0.111468 -0.134179 37 V 0.143521 -0.214724 38 V 0.148582 -0.228503 39 V 0.162960 -0.115661 40 V 0.171875 -0.221729 41 V 0.172805 -0.205168 42 V 0.182233 -0.201635 43 V 0.184105 -0.270858 44 V 0.188887 -0.272381 45 V 0.191415 -0.245239 46 V 0.205948 -0.225240 47 V 0.208432 -0.236505 48 V 0.209692 -0.251625 49 V 0.212591 -0.249167 50 V 0.217363 -0.270250 51 V 0.220716 -0.266809 52 V 0.226553 -0.261899 53 V 0.230711 -0.255934 54 V 0.234738 -0.242245 55 V 0.241026 -0.239947 56 V 0.241807 -0.215752 Total kinetic energy from orbitals=-3.753199992528D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.416 0.189 80.859 11.005 0.938 62.822 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 0.000006203 0.000003887 0.000012788 2 6 -0.000004127 0.000006271 0.000002578 3 6 -0.018045344 0.007124571 0.014489108 4 6 -0.015710436 -0.006567512 0.011707487 5 1 0.000000242 -0.000000015 0.000002532 6 1 0.000000904 0.000000120 0.000000150 7 1 0.000002598 0.000002181 -0.000008924 8 1 0.000000705 -0.000004317 -0.000008870 9 6 0.000023788 0.000010123 -0.000024572 10 1 -0.000016380 -0.000007643 -0.000009499 11 1 -0.000001532 0.000001617 0.000006942 12 6 0.000013676 -0.000011342 -0.000038207 13 1 -0.000002951 -0.000002463 0.000011543 14 1 -0.000009322 0.000007995 0.000002667 15 6 0.000000496 0.000000996 0.000000451 16 1 0.000000027 0.000000269 0.000001173 17 1 0.000001879 0.000000765 0.000000416 18 8 0.000001681 -0.000000342 0.000006822 19 8 -0.000002900 0.000000617 0.000001018 20 6 0.018061657 -0.007088458 -0.014483416 21 1 -0.000018282 -0.000032246 0.000019704 22 6 0.015714928 0.006521407 -0.011716748 23 1 -0.000017510 0.000033521 0.000024857 ------------------------------------------------------------------- Cartesian Forces: Max 0.018061657 RMS 0.005419183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020383690 RMS 0.002041712 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 --- -0.01221 0.00078 0.00256 0.00471 0.00510 Eigenvalues --- 0.00658 0.00856 0.00929 0.01101 0.01407 Eigenvalues --- 0.01457 0.01696 0.01769 0.02176 0.02281 Eigenvalues --- 0.02352 0.02488 0.02691 0.02913 0.03069 Eigenvalues --- 0.03376 0.03982 0.04383 0.04826 0.05092 Eigenvalues --- 0.05203 0.05502 0.05713 0.06804 0.06925 Eigenvalues --- 0.07152 0.07819 0.08524 0.08899 0.09979 Eigenvalues --- 0.10196 0.10388 0.10489 0.12694 0.19057 Eigenvalues --- 0.21271 0.22246 0.22769 0.23889 0.24064 Eigenvalues --- 0.24677 0.25111 0.25169 0.26302 0.26775 Eigenvalues --- 0.26900 0.27506 0.28111 0.28573 0.30760 Eigenvalues --- 0.32331 0.32438 0.35671 0.37105 0.42148 Eigenvalues --- 0.54911 0.55270 0.62384 Eigenvectors required to have negative eigenvalues: R12 R8 D93 D95 D90 1 0.49386 0.44828 -0.20825 0.20299 -0.17804 D94 R9 D83 D79 D87 1 0.16649 0.15897 0.14712 -0.14635 -0.14066 RFO step: Lambda0=1.581212664D-02 Lambda=-5.80816018D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.02824207 RMS(Int)= 0.00156532 Iteration 2 RMS(Cart)= 0.00132112 RMS(Int)= 0.00087093 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00087092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71861 0.00123 0.00000 -0.02687 -0.02634 2.69227 R2 2.57200 0.00058 0.00000 0.02167 0.02213 2.59413 R3 2.05338 0.00000 0.00000 -0.00049 -0.00049 2.05290 R4 2.57690 0.00061 0.00000 0.02396 0.02401 2.60091 R5 2.05236 0.00000 0.00000 -0.00080 -0.00080 2.05157 R6 2.06081 -0.00102 0.00000 -0.00104 -0.00120 2.05962 R7 2.85159 -0.00060 0.00000 0.00468 0.00413 2.85572 R8 4.15740 0.01362 0.00000 -0.15509 -0.15682 4.00058 R9 4.36953 0.00548 0.00000 0.00408 0.00413 4.37366 R10 2.05885 0.00001 0.00000 -0.00114 -0.00114 2.05770 R11 2.84782 0.00043 0.00000 0.00334 0.00346 2.85128 R12 4.31415 0.02038 0.00000 -0.13173 -0.13167 4.18248 R13 4.42772 0.00300 0.00000 0.00336 0.00372 4.43144 R14 2.09049 0.00001 0.00000 -0.00138 -0.00138 2.08911 R15 2.10163 0.00000 0.00000 -0.00098 -0.00098 2.10065 R16 2.91334 0.00071 0.00000 0.00248 0.00296 2.91630 R17 2.10165 0.00001 0.00000 -0.00160 -0.00160 2.10004 R18 2.08989 0.00043 0.00000 -0.00076 -0.00075 2.08914 R19 4.24372 0.00159 0.00000 0.08857 0.08945 4.33317 R20 2.07434 0.00000 0.00000 0.00047 0.00047 2.07481 R21 2.07332 0.00000 0.00000 -0.00011 -0.00011 2.07322 R22 2.74737 -0.00029 0.00000 -0.00325 -0.00394 2.74342 R23 2.75019 -0.00036 0.00000 -0.00085 -0.00159 2.74860 R24 2.67023 0.00024 0.00000 0.00438 0.00473 2.67496 R25 2.66251 0.00005 0.00000 -0.00136 -0.00111 2.66140 R26 2.02490 -0.00026 0.00000 0.00126 0.00181 2.02670 R27 2.59082 -0.00155 0.00000 0.02374 0.02361 2.61442 R28 2.02118 -0.00003 0.00000 0.00300 0.00300 2.02417 A1 2.07229 0.00021 0.00000 -0.00889 -0.00962 2.06267 A2 2.06895 -0.00005 0.00000 0.01393 0.01428 2.08323 A3 2.12443 -0.00012 0.00000 -0.00666 -0.00633 2.11810 A4 2.06822 0.00026 0.00000 -0.00991 -0.01108 2.05715 A5 2.07116 -0.00013 0.00000 0.01462 0.01512 2.08628 A6 2.12477 -0.00011 0.00000 -0.00681 -0.00624 2.11853 A7 2.10790 0.00045 0.00000 -0.00729 -0.00790 2.09999 A8 2.11736 -0.00043 0.00000 -0.02269 -0.02511 2.09225 A9 1.67257 0.00082 0.00000 0.05194 0.05320 1.72577 A10 2.13848 -0.00010 0.00000 0.05758 0.05765 2.19613 A11 2.01030 0.00030 0.00000 0.00313 0.00226 2.01256 A12 1.69159 -0.00147 0.00000 0.00170 0.00106 1.69265 A13 1.63597 -0.00041 0.00000 0.02654 0.02675 1.66272 A14 1.46853 0.00007 0.00000 0.02318 0.02355 1.49208 A15 2.11139 0.00040 0.00000 -0.00565 -0.00618 2.10521 A16 2.12708 -0.00062 0.00000 -0.02142 -0.02412 2.10296 A17 1.63529 0.00084 0.00000 0.05227 0.05326 1.68855 A18 2.01028 0.00023 0.00000 0.00605 0.00591 2.01618 A19 1.71487 -0.00038 0.00000 -0.00772 -0.00809 1.70678 A20 1.60817 -0.00057 0.00000 0.02812 0.02857 1.63674 A21 1.93854 -0.00030 0.00000 0.00249 0.00273 1.94127 A22 1.87211 0.00013 0.00000 0.00217 0.00267 1.87478 A23 1.98092 0.00027 0.00000 -0.00977 -0.01101 1.96990 A24 1.83610 0.00004 0.00000 0.00254 0.00234 1.83843 A25 1.92496 0.00020 0.00000 0.00416 0.00489 1.92984 A26 1.90446 -0.00036 0.00000 -0.00079 -0.00078 1.90368 A27 1.98034 0.00058 0.00000 -0.01046 -0.01082 1.96953 A28 1.86963 -0.00027 0.00000 0.00303 0.00300 1.87263 A29 1.94112 -0.00070 0.00000 -0.00080 -0.00096 1.94016 A30 1.90453 -0.00029 0.00000 0.00048 0.00048 1.90501 A31 1.92482 0.00037 0.00000 0.00439 0.00474 1.92957 A32 1.83659 0.00025 0.00000 0.00448 0.00465 1.84125 A33 1.70103 0.00153 0.00000 -0.00940 -0.00959 1.69144 A34 2.03119 -0.00001 0.00000 -0.00036 -0.00037 2.03082 A35 1.89704 -0.00013 0.00000 0.00117 0.00136 1.89840 A36 1.89373 0.00001 0.00000 -0.00042 -0.00015 1.89357 A37 1.88825 0.00030 0.00000 -0.00008 0.00005 1.88830 A38 1.88865 0.00016 0.00000 -0.00046 -0.00039 1.88825 A39 1.85760 -0.00037 0.00000 0.00020 -0.00053 1.85706 A40 1.86302 0.00033 0.00000 0.00436 0.00500 1.86802 A41 1.86326 -0.00006 0.00000 0.00291 0.00338 1.86664 A42 1.74757 0.00063 0.00000 0.02300 0.02291 1.77048 A43 1.89000 0.00159 0.00000 0.01214 0.01226 1.90225 A44 1.94983 0.00003 0.00000 -0.01105 -0.01440 1.93543 A45 1.91497 -0.00036 0.00000 -0.00865 -0.00935 1.90562 A46 2.34702 0.00092 0.00000 -0.02643 -0.03031 2.31671 A47 0.99192 -0.00121 0.00000 -0.01047 -0.01081 0.98112 A48 1.14671 -0.00129 0.00000 -0.00973 -0.01055 1.13616 A49 1.56471 0.00359 0.00000 -0.07684 -0.07726 1.48745 A50 1.85377 0.00235 0.00000 -0.05819 -0.05925 1.79451 A51 1.74814 0.00158 0.00000 0.01886 0.01920 1.76734 A52 1.87354 -0.00307 0.00000 -0.00789 -0.00871 1.86483 A53 1.38518 0.00116 0.00000 0.10294 0.10509 1.49027 A54 1.91998 0.00049 0.00000 -0.00246 -0.00271 1.91727 A55 1.95614 -0.00030 0.00000 -0.00519 -0.00981 1.94633 A56 2.36180 0.00005 0.00000 -0.03143 -0.03520 2.32660 D1 -0.01229 -0.00003 0.00000 -0.00521 -0.00514 -0.01743 D2 -2.94925 -0.00007 0.00000 0.00679 0.00698 -2.94227 D3 2.93288 0.00018 0.00000 -0.01494 -0.01498 2.91790 D4 -0.00408 0.00014 0.00000 -0.00294 -0.00286 -0.00693 D5 2.93182 0.00036 0.00000 -0.00635 -0.00654 2.92528 D6 -0.50219 0.00042 0.00000 -0.09258 -0.09200 -0.59419 D7 1.15296 0.00020 0.00000 -0.02892 -0.02916 1.12380 D8 -0.00683 0.00013 0.00000 0.00130 0.00110 -0.00573 D9 2.84234 0.00019 0.00000 -0.08493 -0.08436 2.75798 D10 -1.78569 -0.00003 0.00000 -0.02126 -0.02152 -1.80721 D11 -2.94987 0.00078 0.00000 0.00247 0.00276 -2.94712 D12 0.53412 -0.00040 0.00000 0.09534 0.09462 0.62874 D13 -1.17589 -0.00035 0.00000 0.03550 0.03564 -1.14025 D14 -1.28548 -0.00007 0.00000 0.03528 0.03566 -1.24982 D15 -0.01950 0.00081 0.00000 -0.00731 -0.00700 -0.02650 D16 -2.81869 -0.00037 0.00000 0.08556 0.08486 -2.73383 D17 1.75448 -0.00031 0.00000 0.02572 0.02589 1.78037 D18 1.64490 -0.00004 0.00000 0.02550 0.02590 1.67080 D19 -0.51788 0.00051 0.00000 -0.08385 -0.08306 -0.60094 D20 1.58507 0.00032 0.00000 -0.08759 -0.08703 1.49804 D21 -2.69999 0.00011 0.00000 -0.08094 -0.08027 -2.78027 D22 2.94814 -0.00065 0.00000 0.00574 0.00595 2.95409 D23 -1.23210 -0.00084 0.00000 0.00200 0.00198 -1.23012 D24 0.76603 -0.00105 0.00000 0.00864 0.00873 0.77476 D25 1.21248 0.00115 0.00000 -0.00954 -0.00878 1.20370 D26 -2.96776 0.00096 0.00000 -0.01328 -0.01274 -2.98050 D27 -0.96963 0.00075 0.00000 -0.00664 -0.00599 -0.97562 D28 1.65971 0.00030 0.00000 -0.00554 -0.00589 1.65382 D29 -2.52053 0.00011 0.00000 -0.00928 -0.00986 -2.53039 D30 -0.52240 -0.00009 0.00000 -0.00264 -0.00310 -0.52551 D31 -1.00579 -0.00062 0.00000 -0.01192 -0.01220 -1.01799 D32 0.99848 -0.00019 0.00000 -0.00699 -0.00759 0.99090 D33 1.12417 -0.00027 0.00000 -0.00831 -0.00815 1.11602 D34 3.12845 0.00016 0.00000 -0.00339 -0.00354 3.12491 D35 -3.13547 -0.00023 0.00000 -0.00048 -0.00102 -3.13648 D36 -1.13119 0.00020 0.00000 0.00444 0.00359 -1.12760 D37 2.43543 -0.00021 0.00000 0.00305 0.00381 2.43924 D38 0.27718 0.00030 0.00000 -0.00270 -0.00236 0.27482 D39 2.65057 0.00002 0.00000 0.09437 0.09396 2.74454 D40 -1.63501 -0.00001 0.00000 0.09990 0.09969 -1.53532 D41 0.46991 -0.00021 0.00000 0.09437 0.09378 0.56368 D42 -0.76765 0.00012 0.00000 0.01128 0.01107 -0.75658 D43 1.22996 0.00009 0.00000 0.01681 0.01680 1.24675 D44 -2.94832 -0.00011 0.00000 0.01128 0.01088 -2.93743 D45 0.98042 -0.00055 0.00000 0.01706 0.01689 0.99731 D46 2.97802 -0.00059 0.00000 0.02259 0.02262 3.00064 D47 -1.20025 -0.00078 0.00000 0.01706 0.01671 -1.18354 D48 0.98215 0.00079 0.00000 0.02145 0.02110 1.00325 D49 -1.02223 0.00063 0.00000 0.01880 0.01896 -1.00327 D50 2.91573 0.00042 0.00000 0.02603 0.02563 2.94137 D51 -1.14782 0.00027 0.00000 0.01747 0.01713 -1.13070 D52 3.13098 0.00010 0.00000 0.01482 0.01498 -3.13722 D53 0.78576 -0.00011 0.00000 0.02205 0.02166 0.80742 D54 3.11381 0.00018 0.00000 0.00714 0.00693 3.12074 D55 1.10943 0.00002 0.00000 0.00450 0.00479 1.11421 D56 -1.23579 -0.00019 0.00000 0.01172 0.01146 -1.22433 D57 0.02635 -0.00020 0.00000 -0.00752 -0.00765 0.01871 D58 -2.05675 -0.00004 0.00000 -0.00497 -0.00486 -2.06161 D59 2.21719 -0.00039 0.00000 -0.01308 -0.01340 2.20379 D60 -2.16159 -0.00017 0.00000 -0.00670 -0.00676 -2.16835 D61 2.03849 -0.00001 0.00000 -0.00415 -0.00397 2.03453 D62 0.02925 -0.00035 0.00000 -0.01226 -0.01251 0.01674 D63 2.11291 -0.00011 0.00000 -0.01162 -0.01185 2.10106 D64 0.02981 0.00005 0.00000 -0.00907 -0.00906 0.02075 D65 -1.97943 -0.00030 0.00000 -0.01718 -0.01761 -1.99704 D66 0.54152 0.00075 0.00000 -0.00854 -0.00811 0.53340 D67 -1.67138 0.00022 0.00000 0.00242 0.00317 -1.66822 D68 2.56013 0.00024 0.00000 -0.00285 -0.00243 2.55770 D69 -0.38397 -0.00034 0.00000 0.00256 0.00225 -0.38172 D70 -0.89565 0.00010 0.00000 0.00072 0.00008 -0.89557 D71 0.53646 0.00262 0.00000 -0.06251 -0.06235 0.47411 D72 -1.93370 0.00007 0.00000 0.03148 0.03168 -1.90203 D73 2.12907 -0.00003 0.00000 0.03121 0.03119 2.16026 D74 0.10282 -0.00017 0.00000 0.03168 0.03190 0.13471 D75 1.94693 0.00014 0.00000 -0.02688 -0.02697 1.91996 D76 -2.11779 0.00025 0.00000 -0.02791 -0.02779 -2.14558 D77 -0.09180 0.00049 0.00000 -0.02813 -0.02820 -0.12000 D78 1.90825 0.00174 0.00000 -0.00210 -0.00244 1.90581 D79 -2.88188 -0.00173 0.00000 0.08564 0.08633 -2.79555 D80 -0.07697 -0.00021 0.00000 -0.02346 -0.02362 -0.10059 D81 -1.92205 0.00192 0.00000 0.01500 0.01579 -1.90626 D82 0.04677 -0.00060 0.00000 0.01419 0.01412 0.06089 D83 2.92033 0.00010 0.00000 -0.10347 -0.10454 2.81579 D84 -1.36653 0.00020 0.00000 -0.05263 -0.05143 -1.41796 D85 -2.49249 0.00073 0.00000 -0.02588 -0.02686 -2.51935 D86 2.22601 -0.00141 0.00000 0.08724 0.08650 2.31250 D87 1.10005 -0.00088 0.00000 0.11399 0.11107 1.21111 D88 0.01406 -0.00028 0.00000 -0.00596 -0.00566 0.00840 D89 -1.87237 -0.00083 0.00000 -0.02281 -0.02236 -1.89474 D90 1.62576 -0.00171 0.00000 0.12569 0.12417 1.74992 D91 1.90553 0.00106 0.00000 0.02260 0.02255 1.92808 D92 0.01910 0.00050 0.00000 0.00575 0.00584 0.02494 D93 -2.76596 -0.00038 0.00000 0.15426 0.15237 -2.61358 D94 -1.68067 0.00271 0.00000 -0.11564 -0.11451 -1.79518 D95 2.71608 0.00215 0.00000 -0.13249 -0.13121 2.58487 D96 -0.06898 0.00127 0.00000 0.01601 0.01532 -0.05365 Item Value Threshold Converged? Maximum Force 0.020384 0.000450 NO RMS Force 0.002042 0.000300 NO Maximum Displacement 0.130566 0.001800 NO RMS Displacement 0.028709 0.001200 NO Predicted change in Energy= 6.049705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636775 -0.764685 1.431125 2 6 0 -0.594276 0.658707 1.474555 3 6 0 -0.948897 1.347889 0.337197 4 6 0 -1.047860 -1.365815 0.267464 5 1 0 -0.169256 -1.336081 2.228045 6 1 0 -0.101688 1.154313 2.305429 7 1 0 -0.760833 2.418782 0.261628 8 1 0 -0.907877 -2.435004 0.116074 9 6 0 -2.101860 -0.719374 -0.597273 10 1 0 -2.036804 -1.076099 -1.641623 11 1 0 -3.092150 -1.065494 -0.229550 12 6 0 -2.055993 0.822363 -0.547015 13 1 0 -3.015857 1.202396 -0.135662 14 1 0 -1.985124 1.242066 -1.567314 15 6 0 2.415558 -0.036453 0.311867 16 1 0 2.267432 -0.078731 1.398949 17 1 0 3.455265 -0.034059 -0.038318 18 8 0 1.761202 1.152872 -0.202843 19 8 0 1.736078 -1.172485 -0.290878 20 6 0 0.626474 0.719924 -0.929934 21 1 0 0.295100 1.480126 -1.610013 22 6 0 0.628306 -0.662038 -0.994967 23 1 0 0.264834 -1.363983 -1.717817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424688 0.000000 3 C 2.399389 1.376341 0.000000 4 C 1.372755 2.400312 2.716403 0.000000 5 H 1.086347 2.174297 3.374440 2.148652 0.000000 6 H 2.175610 1.085642 2.151552 3.376327 2.492512 7 H 3.393755 2.144015 1.089904 3.795470 4.279691 8 H 2.143087 3.393356 3.789572 1.088889 2.492712 9 C 2.502584 2.909363 2.544825 1.508831 3.478176 10 H 3.390994 3.847207 3.312852 2.169460 4.304608 11 H 2.979462 3.480836 3.277065 2.125168 3.828355 12 C 2.906190 2.500030 1.511182 2.543193 3.989940 13 H 3.461828 2.958454 2.125343 3.260556 4.487105 14 H 3.851718 3.395252 2.170743 3.323540 4.934468 15 C 3.331635 3.300635 3.638214 3.710045 3.470163 16 H 2.984290 2.956164 3.675233 3.732025 2.864573 17 H 4.408839 4.378069 4.631138 4.705870 4.468647 18 O 3.478098 2.933622 2.770255 3.802078 3.978790 19 O 2.960072 3.449720 3.735754 2.845950 3.162599 20 C 3.061775 2.697323 2.117016 2.930438 3.851386 21 H 3.893082 3.313651 2.314442 3.664402 4.783026 22 C 2.738045 3.055751 2.881326 2.213271 3.387956 23 H 3.329849 3.875640 3.612545 2.380023 3.969766 6 7 8 9 10 6 H 0.000000 7 H 2.492083 0.000000 8 H 4.280936 4.858193 0.000000 9 C 3.992126 3.519103 2.208584 0.000000 10 H 4.929364 4.179073 2.492106 1.105509 0.000000 11 H 4.505166 4.220956 2.601166 1.111618 1.762901 12 C 3.473606 2.209048 3.516859 1.543238 2.191505 13 H 3.801791 2.592791 4.211606 2.177539 2.901379 14 H 4.307340 2.495712 4.185104 2.191314 2.319931 15 C 3.424725 4.014992 4.103243 4.658324 4.971972 16 H 2.820432 4.086742 4.156968 4.846240 5.363420 17 H 4.422363 4.886909 4.982507 5.627053 5.815432 18 O 3.124386 2.859881 4.483140 4.310931 4.632844 19 O 3.941089 4.408744 2.958050 3.876720 4.008546 20 C 3.344621 2.496109 3.660866 3.102588 3.290175 21 H 3.948960 2.345018 4.444634 3.407178 3.460211 22 C 3.837270 3.605577 2.595704 2.759576 2.773522 23 H 4.760532 4.390844 2.426003 2.696736 2.320823 11 12 13 14 15 11 H 0.000000 12 C 2.176789 0.000000 13 H 2.271114 1.111294 0.000000 14 H 2.887898 1.105524 1.764543 0.000000 15 C 5.629112 4.633574 5.588854 4.952972 0.000000 16 H 5.687780 4.826050 5.648846 5.350464 1.097942 17 H 6.630918 5.600553 6.588908 5.793459 1.097099 18 O 5.336374 3.846904 4.777788 3.988070 1.451758 19 O 4.829803 4.292415 5.314606 4.615917 1.454498 20 C 4.184068 2.711596 3.759019 2.738491 2.305427 21 H 4.456381 2.662754 3.635008 2.293015 3.238823 22 C 3.819743 3.099931 4.182636 3.283780 2.300748 23 H 3.684207 3.396635 4.455609 3.446224 3.241538 16 17 18 19 20 16 H 0.000000 17 H 1.865121 0.000000 18 O 2.082991 2.075024 0.000000 19 O 2.081863 2.077355 2.327158 0.000000 20 C 2.958765 3.060315 1.415525 2.284912 0.000000 21 H 3.920967 3.840524 2.058319 3.294371 1.072484 22 C 2.959361 3.049792 2.281405 1.408352 1.383492 23 H 3.921289 3.842950 3.296790 2.058491 2.257037 21 22 23 21 H 0.000000 22 C 2.253480 0.000000 23 H 2.846313 1.071145 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643085 -0.753005 1.434404 2 6 0 -0.604491 0.670822 1.465421 3 6 0 -0.953313 1.348931 0.319644 4 6 0 -1.044916 -1.365534 0.273458 5 1 0 -0.179410 -1.316070 2.239459 6 1 0 -0.118685 1.175082 2.295080 7 1 0 -0.767473 2.419594 0.235774 8 1 0 -0.901217 -2.435661 0.132536 9 6 0 -2.094798 -0.729557 -0.603954 10 1 0 -2.021912 -1.095392 -1.644629 11 1 0 -3.086622 -1.074964 -0.239712 12 6 0 -2.053182 0.812680 -0.567143 13 1 0 -3.016715 1.193862 -0.165547 14 1 0 -1.976616 1.223469 -1.590654 15 6 0 2.414742 -0.026831 0.328892 16 1 0 2.259520 -0.059818 1.415306 17 1 0 3.456739 -0.024851 -0.014421 18 8 0 1.760795 1.156161 -0.200714 19 8 0 1.742163 -1.169945 -0.268176 20 6 0 0.632017 0.713811 -0.931399 21 1 0 0.303230 1.467067 -1.620404 22 6 0 0.637791 -0.668665 -0.984094 23 1 0 0.280905 -1.377959 -1.703042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518201 1.0772291 0.9908477 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 382.0042100767 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\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004336 0.002807 -0.001182 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.630715297035E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.002692880 0.004883634 0.002250310 2 6 0.002663815 -0.005542838 0.002161011 3 6 -0.010566725 0.005468620 0.004729400 4 6 -0.009061610 -0.004960232 0.002770643 5 1 -0.000083487 0.000165197 0.000165339 6 1 -0.000111619 -0.000173482 0.000170066 7 1 -0.000128404 0.000619229 0.000146230 8 1 0.000097665 -0.000062134 -0.000301337 9 6 0.000444589 0.000590133 -0.000522566 10 1 0.000126077 0.000205085 -0.000003253 11 1 -0.000037642 -0.000113060 -0.000113048 12 6 -0.000017480 -0.000544385 -0.000729650 13 1 -0.000152300 0.000036394 -0.000224047 14 1 -0.000234877 -0.000267501 -0.000010525 15 6 -0.000157356 -0.000027511 0.000608733 16 1 0.000025714 -0.000015393 0.000013812 17 1 -0.000011057 0.000030597 -0.000030639 18 8 0.000194257 0.000504894 0.000492065 19 8 0.000212001 -0.000218633 0.000418546 20 6 0.009717854 0.001282221 -0.005861902 21 1 -0.000608545 0.000375039 -0.001021803 22 6 0.006504236 -0.001790886 -0.005807613 23 1 -0.001507986 -0.000444988 0.000700230 ------------------------------------------------------------------- Cartesian Forces: Max 0.010566725 RMS 0.002886681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007379150 RMS 0.000996454 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 --- -0.02668 0.00078 0.00257 0.00476 0.00516 Eigenvalues --- 0.00681 0.00903 0.00935 0.01112 0.01406 Eigenvalues --- 0.01468 0.01696 0.01786 0.02175 0.02285 Eigenvalues --- 0.02350 0.02486 0.02690 0.02916 0.03070 Eigenvalues --- 0.03378 0.03980 0.04355 0.04813 0.05112 Eigenvalues --- 0.05196 0.05646 0.05848 0.06795 0.06925 Eigenvalues --- 0.07150 0.07817 0.08523 0.08898 0.09959 Eigenvalues --- 0.10187 0.10379 0.10483 0.12681 0.19039 Eigenvalues --- 0.21233 0.22235 0.22764 0.23887 0.24058 Eigenvalues --- 0.24667 0.25111 0.25169 0.26300 0.26772 Eigenvalues --- 0.26897 0.27502 0.28108 0.28567 0.30754 Eigenvalues --- 0.32325 0.32428 0.35659 0.36952 0.42128 Eigenvalues --- 0.54889 0.55234 0.62192 Eigenvectors required to have negative eigenvalues: R12 R8 D95 D93 D90 1 -0.52145 -0.45899 -0.19608 0.19378 0.16582 D94 R9 D79 A49 D83 1 -0.15880 -0.15261 0.14914 -0.14429 -0.14315 RFO step: Lambda0=2.767330453D-03 Lambda=-8.68231769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01770609 RMS(Int)= 0.00083242 Iteration 2 RMS(Cart)= 0.00062423 RMS(Int)= 0.00049977 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00049977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69227 -0.00259 0.00000 -0.03771 -0.03777 2.65450 R2 2.59413 0.00385 0.00000 0.02797 0.02807 2.62220 R3 2.05290 0.00000 0.00000 -0.00008 -0.00008 2.05282 R4 2.60091 0.00421 0.00000 0.02923 0.02908 2.62998 R5 2.05157 0.00000 0.00000 -0.00023 -0.00023 2.05133 R6 2.05962 0.00014 0.00000 0.00042 0.00015 2.05977 R7 2.85572 0.00049 0.00000 0.00247 0.00184 2.85756 R8 4.00058 0.00557 0.00000 -0.09414 -0.09517 3.90541 R9 4.37366 0.00267 0.00000 0.05282 0.05255 4.42621 R10 2.05770 0.00012 0.00000 -0.00056 -0.00056 2.05714 R11 2.85128 0.00064 0.00000 0.00247 0.00269 2.85397 R12 4.18248 0.00738 0.00000 -0.13324 -0.13282 4.04966 R13 4.43144 0.00166 0.00000 0.09530 0.09593 4.52737 R14 2.08911 -0.00006 0.00000 -0.00033 -0.00033 2.08878 R15 2.10065 0.00003 0.00000 -0.00041 -0.00041 2.10024 R16 2.91630 0.00057 0.00000 -0.00010 0.00021 2.91651 R17 2.10004 0.00006 0.00000 -0.00047 -0.00047 2.09957 R18 2.08914 0.00010 0.00000 -0.00119 -0.00136 2.08777 R19 4.33317 0.00101 0.00000 0.10753 0.10788 4.44105 R20 2.07481 0.00001 0.00000 0.00005 0.00005 2.07486 R21 2.07322 0.00000 0.00000 0.00003 0.00003 2.07325 R22 2.74342 0.00063 0.00000 -0.00172 -0.00194 2.74149 R23 2.74860 0.00066 0.00000 -0.00081 -0.00104 2.74757 R24 2.67496 0.00042 0.00000 0.00167 0.00179 2.67674 R25 2.66140 0.00032 0.00000 0.00062 0.00069 2.66209 R26 2.02670 0.00042 0.00000 0.00357 0.00420 2.03090 R27 2.61442 0.00307 0.00000 0.03332 0.03331 2.64774 R28 2.02417 0.00033 0.00000 0.00280 0.00280 2.02697 A1 2.06267 0.00034 0.00000 -0.00412 -0.00414 2.05853 A2 2.08323 -0.00028 0.00000 0.01542 0.01538 2.09861 A3 2.11810 0.00003 0.00000 -0.00859 -0.00865 2.10946 A4 2.05715 0.00030 0.00000 -0.00298 -0.00327 2.05388 A5 2.08628 -0.00030 0.00000 0.01557 0.01562 2.10190 A6 2.11853 0.00009 0.00000 -0.00894 -0.00887 2.10966 A7 2.09999 0.00032 0.00000 -0.00993 -0.01019 2.08980 A8 2.09225 -0.00015 0.00000 -0.01028 -0.01046 2.08179 A9 1.72577 -0.00019 0.00000 0.00835 0.00890 1.73467 A10 2.19613 -0.00040 0.00000 0.00610 0.00556 2.20169 A11 2.01256 0.00022 0.00000 0.00040 -0.00040 2.01216 A12 1.69265 -0.00065 0.00000 0.01978 0.01936 1.71200 A13 1.66272 -0.00013 0.00000 0.01992 0.01982 1.68253 A14 1.49208 -0.00005 0.00000 0.01764 0.01775 1.50983 A15 2.10521 0.00020 0.00000 -0.00669 -0.00699 2.09822 A16 2.10296 -0.00020 0.00000 -0.01056 -0.01113 2.09183 A17 1.68855 -0.00006 0.00000 0.01360 0.01388 1.70243 A18 2.01618 0.00021 0.00000 0.00264 0.00254 2.01873 A19 1.70678 -0.00035 0.00000 0.00460 0.00459 1.71137 A20 1.63674 -0.00020 0.00000 0.02208 0.02202 1.65876 A21 1.94127 -0.00020 0.00000 -0.00007 -0.00005 1.94121 A22 1.87478 0.00000 0.00000 0.00345 0.00368 1.87846 A23 1.96990 0.00039 0.00000 -0.00510 -0.00551 1.96439 A24 1.83843 0.00007 0.00000 0.00067 0.00061 1.83904 A25 1.92984 0.00014 0.00000 0.00073 0.00092 1.93076 A26 1.90368 -0.00043 0.00000 0.00085 0.00090 1.90458 A27 1.96953 0.00025 0.00000 -0.00588 -0.00588 1.96365 A28 1.87263 0.00005 0.00000 0.00525 0.00516 1.87778 A29 1.94016 -0.00035 0.00000 0.00115 0.00085 1.94101 A30 1.90501 -0.00036 0.00000 0.00043 0.00060 1.90561 A31 1.92957 0.00031 0.00000 0.00108 0.00124 1.93080 A32 1.84125 0.00007 0.00000 -0.00162 -0.00154 1.83971 A33 1.69144 0.00075 0.00000 -0.00499 -0.00530 1.68613 A34 2.03082 0.00001 0.00000 -0.00052 -0.00052 2.03030 A35 1.89840 -0.00021 0.00000 0.00201 0.00218 1.90058 A36 1.89357 -0.00019 0.00000 0.00152 0.00170 1.89527 A37 1.88830 -0.00012 0.00000 -0.00172 -0.00172 1.88659 A38 1.88825 -0.00011 0.00000 -0.00221 -0.00221 1.88604 A39 1.85706 0.00068 0.00000 0.00104 0.00065 1.85771 A40 1.86802 -0.00010 0.00000 0.00334 0.00344 1.87146 A41 1.86664 -0.00010 0.00000 0.00408 0.00403 1.87066 A42 1.77048 0.00036 0.00000 0.01860 0.01825 1.78873 A43 1.90225 0.00012 0.00000 -0.00783 -0.00748 1.89478 A44 1.93543 0.00056 0.00000 -0.00425 -0.00649 1.92894 A45 1.90562 -0.00025 0.00000 -0.00646 -0.00678 1.89884 A46 2.31671 0.00026 0.00000 -0.03428 -0.03626 2.28044 A47 0.98112 -0.00044 0.00000 -0.01883 -0.01880 0.96232 A48 1.13616 -0.00037 0.00000 -0.02478 -0.02496 1.11120 A49 1.48745 0.00122 0.00000 -0.07257 -0.07294 1.41450 A50 1.79451 0.00090 0.00000 -0.05415 -0.05525 1.73927 A51 1.76734 0.00069 0.00000 0.01083 0.01094 1.77828 A52 1.86483 -0.00123 0.00000 0.01027 0.00979 1.87462 A53 1.49027 -0.00006 0.00000 0.05099 0.05210 1.54236 A54 1.91727 -0.00021 0.00000 -0.00718 -0.00726 1.91001 A55 1.94633 0.00032 0.00000 0.00003 -0.00157 1.94476 A56 2.32660 0.00030 0.00000 -0.02730 -0.02893 2.29766 D1 -0.01743 0.00000 0.00000 0.00126 0.00135 -0.01608 D2 -2.94227 -0.00044 0.00000 -0.01593 -0.01590 -2.95817 D3 2.91790 0.00053 0.00000 0.01459 0.01466 2.93256 D4 -0.00693 0.00008 0.00000 -0.00261 -0.00260 -0.00953 D5 2.92528 0.00024 0.00000 0.00637 0.00609 2.93137 D6 -0.59419 0.00096 0.00000 -0.03819 -0.03821 -0.63240 D7 1.12380 0.00064 0.00000 -0.00601 -0.00629 1.11751 D8 -0.00573 -0.00026 0.00000 -0.01022 -0.01028 -0.01601 D9 2.75798 0.00046 0.00000 -0.05478 -0.05458 2.70340 D10 -1.80721 0.00014 0.00000 -0.02260 -0.02266 -1.82987 D11 -2.94712 0.00019 0.00000 -0.01765 -0.01729 -2.96440 D12 0.62874 -0.00091 0.00000 0.03430 0.03432 0.66305 D13 -1.14025 -0.00060 0.00000 0.00836 0.00836 -1.13189 D14 -1.24982 -0.00036 0.00000 0.01264 0.01312 -1.23669 D15 -0.02650 0.00060 0.00000 0.00309 0.00325 -0.02325 D16 -2.73383 -0.00050 0.00000 0.05505 0.05486 -2.67897 D17 1.78037 -0.00020 0.00000 0.02911 0.02890 1.80927 D18 1.67080 0.00005 0.00000 0.03339 0.03367 1.70447 D19 -0.60094 0.00093 0.00000 -0.03031 -0.03027 -0.63121 D20 1.49804 0.00066 0.00000 -0.02982 -0.02966 1.46838 D21 -2.78027 0.00059 0.00000 -0.02814 -0.02809 -2.80836 D22 2.95409 -0.00015 0.00000 0.02148 0.02133 2.97542 D23 -1.23012 -0.00041 0.00000 0.02196 0.02195 -1.20817 D24 0.77476 -0.00048 0.00000 0.02364 0.02351 0.79827 D25 1.20370 0.00060 0.00000 -0.01067 -0.01029 1.19341 D26 -2.98050 0.00033 0.00000 -0.01018 -0.00968 -2.99018 D27 -0.97562 0.00026 0.00000 -0.00851 -0.00811 -0.98373 D28 1.65382 0.00036 0.00000 -0.01475 -0.01545 1.63836 D29 -2.53039 0.00009 0.00000 -0.01426 -0.01484 -2.54523 D30 -0.52551 0.00002 0.00000 -0.01259 -0.01327 -0.53878 D31 -1.01799 0.00003 0.00000 0.00265 0.00284 -1.01515 D32 0.99090 -0.00004 0.00000 0.00120 0.00092 0.99182 D33 1.11602 0.00015 0.00000 -0.00048 -0.00023 1.11579 D34 3.12491 0.00008 0.00000 -0.00193 -0.00215 3.12276 D35 -3.13648 0.00025 0.00000 0.00680 0.00679 -3.12970 D36 -1.12760 0.00018 0.00000 0.00535 0.00487 -1.12273 D37 2.43924 -0.00033 0.00000 0.00590 0.00616 2.44540 D38 0.27482 0.00006 0.00000 0.00239 0.00278 0.27761 D39 2.74454 -0.00055 0.00000 0.03419 0.03408 2.77862 D40 -1.53532 -0.00057 0.00000 0.03693 0.03689 -1.49842 D41 0.56368 -0.00087 0.00000 0.03719 0.03712 0.60080 D42 -0.75658 0.00013 0.00000 -0.00996 -0.01009 -0.76667 D43 1.24675 0.00011 0.00000 -0.00722 -0.00728 1.23947 D44 -2.93743 -0.00019 0.00000 -0.00696 -0.00705 -2.94449 D45 0.99731 -0.00032 0.00000 0.00658 0.00657 1.00388 D46 3.00064 -0.00034 0.00000 0.00933 0.00938 3.01002 D47 -1.18354 -0.00064 0.00000 0.00959 0.00961 -1.17394 D48 1.00325 -0.00023 0.00000 0.00487 0.00469 1.00794 D49 -1.00327 0.00015 0.00000 0.00448 0.00436 -0.99891 D50 2.94137 0.00008 0.00000 0.01409 0.01366 2.95503 D51 -1.13070 -0.00035 0.00000 0.00753 0.00747 -1.12322 D52 -3.13722 0.00003 0.00000 0.00713 0.00714 -3.13008 D53 0.80742 -0.00004 0.00000 0.01674 0.01645 0.82387 D54 3.12074 -0.00048 0.00000 0.00009 -0.00012 3.12061 D55 1.11421 -0.00010 0.00000 -0.00030 -0.00045 1.11376 D56 -1.22433 -0.00017 0.00000 0.00931 0.00885 -1.21548 D57 0.01871 -0.00001 0.00000 -0.00339 -0.00347 0.01524 D58 -2.06161 0.00002 0.00000 -0.00656 -0.00662 -2.06823 D59 2.20379 -0.00003 0.00000 -0.00547 -0.00581 2.19798 D60 -2.16835 -0.00014 0.00000 0.00000 0.00005 -2.16830 D61 2.03453 -0.00011 0.00000 -0.00317 -0.00310 2.03142 D62 0.01674 -0.00017 0.00000 -0.00208 -0.00229 0.01445 D63 2.10106 -0.00005 0.00000 -0.00172 -0.00172 2.09934 D64 0.02075 -0.00002 0.00000 -0.00489 -0.00488 0.01587 D65 -1.99704 -0.00008 0.00000 -0.00380 -0.00407 -2.00111 D66 0.53340 0.00025 0.00000 0.00576 0.00625 0.53965 D67 -1.66822 -0.00005 0.00000 0.01177 0.01236 -1.65585 D68 2.55770 0.00018 0.00000 0.01163 0.01190 2.56960 D69 -0.38172 -0.00017 0.00000 -0.00430 -0.00474 -0.38645 D70 -0.89557 -0.00002 0.00000 -0.00298 -0.00355 -0.89912 D71 0.47411 0.00080 0.00000 -0.06635 -0.06583 0.40828 D72 -1.90203 -0.00012 0.00000 0.03014 0.03025 -1.87178 D73 2.16026 0.00008 0.00000 0.03061 0.03061 2.19087 D74 0.13471 -0.00009 0.00000 0.03348 0.03368 0.16839 D75 1.91996 0.00019 0.00000 -0.03149 -0.03159 1.88837 D76 -2.14558 0.00001 0.00000 -0.03260 -0.03259 -2.17818 D77 -0.12000 0.00017 0.00000 -0.03514 -0.03533 -0.15533 D78 1.90581 0.00023 0.00000 -0.02144 -0.02150 1.88430 D79 -2.79555 -0.00095 0.00000 0.06425 0.06529 -2.73026 D80 -0.10059 0.00003 0.00000 -0.01902 -0.01912 -0.11971 D81 -1.90626 0.00091 0.00000 0.00984 0.01038 -1.89588 D82 0.06089 -0.00022 0.00000 0.02390 0.02389 0.08478 D83 2.81579 0.00064 0.00000 -0.05012 -0.05071 2.76508 D84 -1.41796 0.00004 0.00000 -0.05013 -0.04932 -1.46728 D85 -2.51935 0.00025 0.00000 -0.01393 -0.01544 -2.53479 D86 2.31250 -0.00110 0.00000 0.04636 0.04593 2.35844 D87 1.21111 -0.00089 0.00000 0.08256 0.07982 1.29093 D88 0.00840 -0.00012 0.00000 -0.00356 -0.00327 0.00513 D89 -1.89474 -0.00022 0.00000 -0.01785 -0.01738 -1.91212 D90 1.74992 -0.00131 0.00000 0.06802 0.06729 1.81722 D91 1.92808 0.00023 0.00000 0.01110 0.01099 1.93907 D92 0.02494 0.00013 0.00000 -0.00318 -0.00312 0.02182 D93 -2.61358 -0.00096 0.00000 0.08268 0.08155 -2.53203 D94 -1.79518 0.00156 0.00000 -0.08348 -0.08277 -1.87795 D95 2.58487 0.00145 0.00000 -0.09777 -0.09689 2.48798 D96 -0.05365 0.00037 0.00000 -0.01190 -0.01221 -0.06587 Item Value Threshold Converged? Maximum Force 0.007379 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.080143 0.001800 NO RMS Displacement 0.017782 0.001200 NO Predicted change in Energy= 1.055150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617179 -0.753319 1.429530 2 6 0 -0.580374 0.650195 1.474061 3 6 0 -0.929120 1.343025 0.318523 4 6 0 -1.016692 -1.356089 0.245251 5 1 0 -0.173218 -1.337947 2.230260 6 1 0 -0.116687 1.161727 2.311724 7 1 0 -0.755328 2.417421 0.259099 8 1 0 -0.874798 -2.425542 0.099740 9 6 0 -2.098467 -0.719535 -0.594653 10 1 0 -2.055211 -1.076013 -1.640032 11 1 0 -3.078042 -1.070388 -0.204087 12 6 0 -2.056844 0.822421 -0.543931 13 1 0 -3.009606 1.199417 -0.114350 14 1 0 -2.007534 1.244191 -1.563866 15 6 0 2.396330 -0.040778 0.321229 16 1 0 2.231921 -0.079966 1.406112 17 1 0 3.441273 -0.045643 -0.013034 18 8 0 1.759636 1.150642 -0.207694 19 8 0 1.721896 -1.174020 -0.291038 20 6 0 0.608806 0.730743 -0.918798 21 1 0 0.330484 1.465132 -1.652423 22 6 0 0.601698 -0.669025 -0.979963 23 1 0 0.272052 -1.347511 -1.742534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404703 0.000000 3 C 2.392970 1.391728 0.000000 4 C 1.387609 2.392807 2.701529 0.000000 5 H 1.086305 2.165715 3.378422 2.156858 0.000000 6 H 2.167063 1.085518 2.160039 3.379307 2.501639 7 H 3.382689 2.151703 1.089982 3.782576 4.281017 8 H 2.151985 3.381658 3.775304 1.088594 2.492829 9 C 2.508519 2.908667 2.540751 1.510257 3.474067 10 H 3.405037 3.853896 3.309949 2.170543 4.311573 11 H 2.970704 3.466257 3.273462 2.129012 3.799425 12 C 2.906912 2.506375 1.512157 2.539809 3.988905 13 H 3.452601 2.953957 2.129888 3.260618 4.469956 14 H 3.857921 3.408609 2.171666 3.319056 4.942422 15 C 3.288964 3.266073 3.601880 3.658488 3.453929 16 H 2.927682 2.906330 3.633171 3.678257 2.836623 17 H 4.364955 4.343879 4.597681 4.653755 4.446005 18 O 3.457574 2.924789 2.746511 3.767871 3.984045 19 O 2.934044 3.426921 3.706072 2.796537 3.158365 20 C 3.036466 2.673277 2.066656 2.890004 3.848065 21 H 3.913825 3.356886 2.342250 3.657231 4.815204 22 C 2.701559 3.026527 2.842149 2.142986 3.369492 23 H 3.347504 3.881230 3.595797 2.369013 3.997680 6 7 8 9 10 6 H 0.000000 7 H 2.489558 0.000000 8 H 4.282068 4.847057 0.000000 9 C 3.989188 3.517585 2.211335 0.000000 10 H 4.937786 4.183357 2.498281 1.105335 0.000000 11 H 4.481213 4.215964 2.604426 1.111398 1.762996 12 C 3.469021 2.209712 3.515794 1.543352 2.192143 13 H 3.775743 2.589356 4.212312 2.177899 2.901061 14 H 4.313039 2.503536 4.185405 2.191772 2.321943 15 C 3.423937 3.997444 4.054188 4.637106 4.973376 16 H 2.806759 4.059093 4.106098 4.812937 5.352626 17 H 4.418294 4.873624 4.930022 5.610805 5.824099 18 O 3.141365 2.854412 4.452398 4.304910 4.643559 19 O 3.951009 4.397470 2.908924 3.859263 4.011973 20 C 3.338916 2.468438 3.633269 3.088317 3.298717 21 H 4.000810 2.395779 4.433974 3.433868 3.485557 22 C 3.834440 3.592066 2.535972 2.727985 2.767760 23 H 4.783764 4.385973 2.423095 2.707646 2.345287 11 12 13 14 15 11 H 0.000000 12 C 2.177399 0.000000 13 H 2.272609 1.111044 0.000000 14 H 2.890028 1.104803 1.762739 0.000000 15 C 5.595069 4.617833 5.563448 4.959713 0.000000 16 H 5.636433 4.796924 5.605553 5.342952 1.097970 17 H 6.602126 5.591483 6.570714 5.810186 1.097115 18 O 5.323167 3.845296 4.770404 4.004937 1.450732 19 O 4.801844 4.281193 5.296370 4.623472 1.453949 20 C 4.165061 2.693441 3.736268 2.743169 2.308280 21 H 4.488272 2.709459 3.686796 2.350103 3.229673 22 C 3.782004 3.079347 4.157147 3.287769 2.304018 23 H 3.696856 3.401325 4.461738 3.456205 3.237163 16 17 18 19 20 16 H 0.000000 17 H 1.864855 0.000000 18 O 2.083703 2.072896 0.000000 19 O 2.082642 2.075278 2.326462 0.000000 20 C 2.949061 3.073444 1.416472 2.293726 0.000000 21 H 3.918855 3.827147 2.056361 3.279409 1.074707 22 C 2.949232 3.063780 2.290940 1.408717 1.401122 23 H 3.919404 3.837967 3.287766 2.058880 2.260771 21 22 23 21 H 0.000000 22 C 2.253971 0.000000 23 H 2.814692 1.072625 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613595 -0.742254 1.437404 2 6 0 -0.583177 0.661768 1.468832 3 6 0 -0.934272 1.342177 0.306644 4 6 0 -1.009569 -1.357874 0.258560 5 1 0 -0.167536 -1.317351 2.243849 6 1 0 -0.122381 1.183206 2.301971 7 1 0 -0.765308 2.416747 0.237287 8 1 0 -0.862735 -2.427986 0.123146 9 6 0 -2.093645 -0.734112 -0.587949 10 1 0 -2.048064 -1.100147 -1.629922 11 1 0 -3.071886 -1.085737 -0.194744 12 6 0 -2.059041 0.808424 -0.551622 13 1 0 -3.013791 1.185095 -0.126193 14 1 0 -2.010948 1.220860 -1.575425 15 6 0 2.397409 -0.026446 0.324409 16 1 0 2.232441 -0.056235 1.409506 17 1 0 3.442590 -0.029696 -0.009127 18 8 0 1.755684 1.157078 -0.216037 19 8 0 1.728530 -1.168409 -0.277663 20 6 0 0.607252 0.725336 -0.923917 21 1 0 0.326105 1.451565 -1.664554 22 6 0 0.606524 -0.674961 -0.971994 23 1 0 0.280474 -1.362034 -1.728397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608899 1.0898075 1.0016612 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 382.7705502413 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\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000305 -0.003431 -0.000735 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.683169483227E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 0.003192432 0.009247945 0.007849783 2 6 0.002758044 -0.010096620 0.007337392 3 6 0.005303978 0.001968557 -0.013143145 4 6 0.005158694 -0.000717588 -0.013596323 5 1 -0.000592222 -0.000085628 0.000413748 6 1 -0.000526770 0.000068530 0.000370496 7 1 -0.000422482 0.000742873 0.000417936 8 1 -0.000631549 -0.000407582 0.000344064 9 6 -0.001290103 0.000113604 0.000793087 10 1 0.000223154 0.000135734 0.000062100 11 1 -0.000142497 0.000007396 -0.000276235 12 6 -0.001684447 -0.000374262 0.000537653 13 1 -0.000238573 -0.000059298 -0.000249196 14 1 0.000109273 -0.000117783 -0.000180935 15 6 0.000124424 -0.000053921 0.000248211 16 1 0.000048974 -0.000003367 -0.000017607 17 1 -0.000008483 0.000011007 -0.000043050 18 8 0.001071448 0.000013478 0.000170376 19 8 0.001409931 0.000091920 0.000001656 20 6 -0.006529515 0.012432669 0.006852917 21 1 0.000181287 0.000054321 -0.001789741 22 6 -0.007885869 -0.013011794 0.005207160 23 1 0.000370871 0.000039811 -0.001310347 ------------------------------------------------------------------- Cartesian Forces: Max 0.013596323 RMS 0.004268264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009167277 RMS 0.001502211 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06677 0.00083 0.00257 0.00488 0.00546 Eigenvalues --- 0.00853 0.00930 0.00999 0.01268 0.01404 Eigenvalues --- 0.01627 0.01693 0.01814 0.02188 0.02284 Eigenvalues --- 0.02345 0.02482 0.02697 0.02912 0.03074 Eigenvalues --- 0.03384 0.03964 0.04302 0.04793 0.05112 Eigenvalues --- 0.05176 0.05669 0.06171 0.06786 0.06925 Eigenvalues --- 0.07148 0.07817 0.08522 0.08897 0.09936 Eigenvalues --- 0.10169 0.10364 0.10476 0.12664 0.18988 Eigenvalues --- 0.21132 0.22208 0.22754 0.23882 0.24042 Eigenvalues --- 0.24644 0.25111 0.25168 0.26295 0.26765 Eigenvalues --- 0.26892 0.27497 0.28096 0.28556 0.30740 Eigenvalues --- 0.32310 0.32410 0.35632 0.36495 0.42081 Eigenvalues --- 0.54840 0.55198 0.61443 Eigenvectors required to have negative eigenvalues: R12 R8 D95 D93 A49 1 -0.56776 -0.45055 -0.18709 0.16655 -0.15699 D79 D94 D90 D71 D83 1 0.15181 -0.14909 0.14551 -0.12660 -0.12617 RFO step: Lambda0=2.433054383D-03 Lambda=-8.70678416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01138627 RMS(Int)= 0.00020553 Iteration 2 RMS(Cart)= 0.00018241 RMS(Int)= 0.00012974 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65450 -0.00582 0.00000 0.00565 0.00571 2.66022 R2 2.62220 0.00914 0.00000 -0.00275 -0.00274 2.61946 R3 2.05282 0.00011 0.00000 0.00013 0.00013 2.05295 R4 2.62998 0.00917 0.00000 -0.00434 -0.00430 2.62569 R5 2.05133 0.00009 0.00000 0.00046 0.00046 2.05179 R6 2.05977 0.00101 0.00000 0.00026 0.00017 2.05994 R7 2.85756 0.00140 0.00000 -0.00147 -0.00153 2.85603 R8 3.90541 -0.00522 0.00000 0.09248 0.09228 3.99770 R9 4.42621 -0.00157 0.00000 0.01241 0.01232 4.43854 R10 2.05714 0.00027 0.00000 -0.00001 -0.00001 2.05714 R11 2.85397 0.00091 0.00000 -0.00181 -0.00182 2.85215 R12 4.04966 -0.00779 0.00000 0.06076 0.06078 4.11044 R13 4.52737 -0.00057 0.00000 0.01760 0.01767 4.54504 R14 2.08878 -0.00009 0.00000 0.00079 0.00079 2.08957 R15 2.10024 0.00003 0.00000 0.00007 0.00007 2.10031 R16 2.91651 0.00059 0.00000 -0.00134 -0.00130 2.91521 R17 2.09957 0.00009 0.00000 0.00026 0.00026 2.09983 R18 2.08777 0.00003 0.00000 0.00135 0.00135 2.08912 R19 4.44105 -0.00015 0.00000 -0.03748 -0.03734 4.40371 R20 2.07486 -0.00002 0.00000 -0.00018 -0.00018 2.07469 R21 2.07325 0.00000 0.00000 0.00005 0.00005 2.07330 R22 2.74149 0.00126 0.00000 0.00248 0.00239 2.74387 R23 2.74757 0.00131 0.00000 0.00074 0.00063 2.74819 R24 2.67674 0.00053 0.00000 -0.00433 -0.00427 2.67247 R25 2.66209 0.00076 0.00000 0.00048 0.00051 2.66260 R26 2.03090 0.00130 0.00000 -0.00051 -0.00032 2.03058 R27 2.64774 0.00833 0.00000 -0.00461 -0.00458 2.64316 R28 2.02697 0.00079 0.00000 -0.00083 -0.00083 2.02614 A1 2.05853 0.00004 0.00000 0.00444 0.00430 2.06283 A2 2.09861 -0.00002 0.00000 -0.00345 -0.00339 2.09523 A3 2.10946 0.00004 0.00000 0.00034 0.00040 2.10986 A4 2.05388 -0.00011 0.00000 0.00592 0.00579 2.05967 A5 2.10190 -0.00001 0.00000 -0.00436 -0.00432 2.09758 A6 2.10966 0.00019 0.00000 0.00011 0.00015 2.10982 A7 2.08980 -0.00016 0.00000 0.00422 0.00412 2.09392 A8 2.08179 -0.00030 0.00000 0.00949 0.00908 2.09087 A9 1.73467 -0.00012 0.00000 -0.02314 -0.02289 1.71178 A10 2.20169 0.00043 0.00000 -0.02403 -0.02410 2.17758 A11 2.01216 0.00015 0.00000 0.00203 0.00189 2.01405 A12 1.71200 0.00043 0.00000 0.00105 0.00096 1.71297 A13 1.68253 0.00038 0.00000 -0.01103 -0.01107 1.67146 A14 1.50983 0.00003 0.00000 -0.01126 -0.01119 1.49864 A15 2.09822 -0.00013 0.00000 0.00175 0.00177 2.10000 A16 2.09183 -0.00040 0.00000 0.00740 0.00713 2.09896 A17 1.70243 0.00018 0.00000 -0.01523 -0.01510 1.68733 A18 2.01873 0.00028 0.00000 -0.00159 -0.00155 2.01717 A19 1.71137 -0.00014 0.00000 0.00404 0.00399 1.71536 A20 1.65876 0.00060 0.00000 -0.00697 -0.00696 1.65180 A21 1.94121 -0.00024 0.00000 -0.00289 -0.00284 1.93837 A22 1.87846 0.00011 0.00000 0.00012 0.00017 1.87863 A23 1.96439 0.00037 0.00000 0.00604 0.00585 1.97025 A24 1.83904 0.00005 0.00000 -0.00070 -0.00073 1.83831 A25 1.93076 -0.00006 0.00000 -0.00354 -0.00344 1.92732 A26 1.90458 -0.00026 0.00000 0.00070 0.00070 1.90528 A27 1.96365 0.00003 0.00000 0.00491 0.00489 1.96853 A28 1.87778 0.00031 0.00000 0.00054 0.00052 1.87831 A29 1.94101 -0.00013 0.00000 -0.00175 -0.00175 1.93926 A30 1.90561 -0.00016 0.00000 0.00041 0.00040 1.90600 A31 1.93080 -0.00001 0.00000 -0.00361 -0.00361 1.92720 A32 1.83971 -0.00004 0.00000 -0.00071 -0.00066 1.83904 A33 1.68613 -0.00022 0.00000 0.00855 0.00850 1.69463 A34 2.03030 0.00002 0.00000 0.00054 0.00054 2.03084 A35 1.90058 -0.00018 0.00000 -0.00118 -0.00117 1.89941 A36 1.89527 -0.00028 0.00000 0.00011 0.00014 1.89541 A37 1.88659 -0.00056 0.00000 -0.00044 -0.00041 1.88618 A38 1.88604 -0.00046 0.00000 -0.00011 -0.00010 1.88594 A39 1.85771 0.00162 0.00000 0.00117 0.00108 1.85879 A40 1.87146 -0.00012 0.00000 -0.00235 -0.00222 1.86924 A41 1.87066 0.00007 0.00000 -0.00108 -0.00103 1.86963 A42 1.78873 0.00052 0.00000 -0.00611 -0.00606 1.78267 A43 1.89478 -0.00071 0.00000 -0.00394 -0.00393 1.89085 A44 1.92894 0.00083 0.00000 0.01418 0.01355 1.94249 A45 1.89884 -0.00052 0.00000 0.00482 0.00464 1.90348 A46 2.28044 -0.00092 0.00000 0.01296 0.01218 2.29262 A47 0.96232 0.00048 0.00000 0.00232 0.00224 0.96456 A48 1.11120 0.00067 0.00000 0.00228 0.00210 1.11331 A49 1.41450 -0.00167 0.00000 0.03563 0.03562 1.45012 A50 1.73927 -0.00092 0.00000 0.03218 0.03205 1.77132 A51 1.77828 0.00069 0.00000 0.00051 0.00057 1.77885 A52 1.87462 0.00024 0.00000 -0.00027 -0.00036 1.87426 A53 1.54236 0.00028 0.00000 -0.02991 -0.02974 1.51263 A54 1.91001 -0.00108 0.00000 -0.00065 -0.00062 1.90939 A55 1.94476 0.00085 0.00000 0.00687 0.00658 1.95134 A56 2.29766 -0.00031 0.00000 0.01127 0.01095 2.30861 D1 -0.01608 0.00017 0.00000 0.00614 0.00611 -0.00997 D2 -2.95817 -0.00023 0.00000 -0.00317 -0.00317 -2.96134 D3 2.93256 0.00053 0.00000 0.01389 0.01387 2.94643 D4 -0.00953 0.00013 0.00000 0.00458 0.00459 -0.00494 D5 2.93137 0.00032 0.00000 0.00893 0.00895 2.94033 D6 -0.63240 -0.00031 0.00000 0.02897 0.02904 -0.60336 D7 1.11751 0.00041 0.00000 0.01328 0.01327 1.13078 D8 -0.01601 -0.00002 0.00000 0.00156 0.00156 -0.01445 D9 2.70340 -0.00066 0.00000 0.02160 0.02164 2.72504 D10 -1.82987 0.00006 0.00000 0.00591 0.00587 -1.82400 D11 -2.96440 -0.00053 0.00000 -0.00053 -0.00048 -2.96489 D12 0.66305 0.00015 0.00000 -0.03704 -0.03714 0.62592 D13 -1.13189 -0.00014 0.00000 -0.01261 -0.01255 -1.14445 D14 -1.23669 0.00003 0.00000 -0.00909 -0.00909 -1.24579 D15 -0.02325 -0.00015 0.00000 0.00830 0.00834 -0.01491 D16 -2.67897 0.00052 0.00000 -0.02822 -0.02832 -2.70729 D17 1.80927 0.00023 0.00000 -0.00379 -0.00373 1.80553 D18 1.70447 0.00041 0.00000 -0.00027 -0.00027 1.70419 D19 -0.63121 -0.00032 0.00000 0.03155 0.03168 -0.59953 D20 1.46838 -0.00029 0.00000 0.03540 0.03551 1.50390 D21 -2.80836 -0.00023 0.00000 0.03394 0.03409 -2.77426 D22 2.97542 0.00040 0.00000 -0.00387 -0.00386 2.97156 D23 -1.20817 0.00043 0.00000 -0.00001 -0.00002 -1.20819 D24 0.79827 0.00049 0.00000 -0.00148 -0.00144 0.79684 D25 1.19341 -0.00031 0.00000 0.00011 0.00027 1.19369 D26 -2.99018 -0.00028 0.00000 0.00396 0.00411 -2.98607 D27 -0.98373 -0.00022 0.00000 0.00250 0.00269 -0.98104 D28 1.63836 0.00010 0.00000 -0.00152 -0.00162 1.63674 D29 -2.54523 0.00013 0.00000 0.00234 0.00222 -2.54301 D30 -0.53878 0.00019 0.00000 0.00088 0.00080 -0.53798 D31 -1.01515 0.00069 0.00000 0.00204 0.00207 -1.01308 D32 0.99182 0.00006 0.00000 0.00301 0.00289 0.99471 D33 1.11579 0.00060 0.00000 0.00049 0.00059 1.11638 D34 3.12276 -0.00002 0.00000 0.00145 0.00141 3.12417 D35 -3.12970 0.00093 0.00000 0.00040 0.00035 -3.12934 D36 -1.12273 0.00031 0.00000 0.00137 0.00118 -1.12155 D37 2.44540 -0.00034 0.00000 -0.00532 -0.00506 2.44034 D38 0.27761 -0.00016 0.00000 0.00190 0.00197 0.27957 D39 2.77862 0.00028 0.00000 -0.03319 -0.03322 2.74540 D40 -1.49842 0.00027 0.00000 -0.03550 -0.03549 -1.53392 D41 0.60080 0.00025 0.00000 -0.03087 -0.03091 0.56990 D42 -0.76667 -0.00042 0.00000 -0.01338 -0.01340 -0.78007 D43 1.23947 -0.00042 0.00000 -0.01568 -0.01567 1.22380 D44 -2.94449 -0.00044 0.00000 -0.01105 -0.01108 -2.95557 D45 1.00388 -0.00021 0.00000 -0.01268 -0.01272 0.99115 D46 3.01002 -0.00022 0.00000 -0.01498 -0.01500 2.99502 D47 -1.17394 -0.00024 0.00000 -0.01035 -0.01041 -1.18435 D48 1.00794 -0.00097 0.00000 -0.00607 -0.00599 1.00195 D49 -0.99891 -0.00017 0.00000 -0.00547 -0.00541 -1.00433 D50 2.95503 -0.00001 0.00000 -0.00545 -0.00548 2.94955 D51 -1.12322 -0.00084 0.00000 -0.00507 -0.00504 -1.12826 D52 -3.13008 -0.00004 0.00000 -0.00448 -0.00446 -3.13454 D53 0.82387 0.00012 0.00000 -0.00445 -0.00452 0.81935 D54 3.12061 -0.00122 0.00000 -0.00272 -0.00270 3.11792 D55 1.11376 -0.00042 0.00000 -0.00212 -0.00212 1.11164 D56 -1.21548 -0.00026 0.00000 -0.00210 -0.00218 -1.21766 D57 0.01524 0.00008 0.00000 0.00104 0.00104 0.01628 D58 -2.06823 -0.00023 0.00000 -0.00302 -0.00300 -2.07123 D59 2.19798 -0.00008 0.00000 -0.00035 -0.00039 2.19759 D60 -2.16830 0.00015 0.00000 0.00304 0.00305 -2.16525 D61 2.03142 -0.00015 0.00000 -0.00102 -0.00098 2.03044 D62 0.01445 0.00000 0.00000 0.00165 0.00162 0.01606 D63 2.09934 0.00028 0.00000 0.00547 0.00545 2.10479 D64 0.01587 -0.00003 0.00000 0.00141 0.00142 0.01729 D65 -2.00111 0.00012 0.00000 0.00408 0.00402 -1.99708 D66 0.53965 -0.00039 0.00000 0.00604 0.00613 0.54579 D67 -1.65585 -0.00033 0.00000 0.00363 0.00376 -1.65209 D68 2.56960 -0.00011 0.00000 0.00540 0.00550 2.57510 D69 -0.38645 0.00004 0.00000 -0.00237 -0.00244 -0.38889 D70 -0.89912 -0.00013 0.00000 0.00029 0.00016 -0.89896 D71 0.40828 -0.00134 0.00000 0.02428 0.02429 0.43257 D72 -1.87178 -0.00026 0.00000 -0.01121 -0.01118 -1.88295 D73 2.19087 0.00021 0.00000 -0.01079 -0.01079 2.18008 D74 0.16839 0.00019 0.00000 -0.01105 -0.01103 0.15736 D75 1.88837 0.00014 0.00000 0.00662 0.00662 1.89499 D76 -2.17818 -0.00033 0.00000 0.00729 0.00731 -2.17086 D77 -0.15533 -0.00037 0.00000 0.00732 0.00734 -0.14799 D78 1.88430 -0.00053 0.00000 0.00512 0.00505 1.88935 D79 -2.73026 0.00139 0.00000 -0.03627 -0.03623 -2.76649 D80 -0.11971 0.00023 0.00000 0.01056 0.01054 -0.10917 D81 -1.89588 0.00012 0.00000 -0.00062 -0.00058 -1.89646 D82 0.08478 0.00031 0.00000 -0.00092 -0.00095 0.08383 D83 2.76508 -0.00066 0.00000 0.03046 0.03039 2.79547 D84 -1.46728 -0.00067 0.00000 0.01809 0.01852 -1.44876 D85 -2.53479 -0.00116 0.00000 0.01449 0.01438 -2.52040 D86 2.35844 0.00043 0.00000 -0.03918 -0.03918 2.31925 D87 1.29093 -0.00005 0.00000 -0.04278 -0.04332 1.24761 D88 0.00513 0.00009 0.00000 0.00091 0.00099 0.00612 D89 -1.91212 -0.00033 0.00000 0.00075 0.00080 -1.91132 D90 1.81722 0.00057 0.00000 -0.03644 -0.03655 1.78066 D91 1.93907 0.00009 0.00000 -0.00578 -0.00573 1.93334 D92 0.02182 -0.00033 0.00000 -0.00594 -0.00593 0.01589 D93 -2.53203 0.00057 0.00000 -0.04313 -0.04328 -2.57531 D94 -1.87795 -0.00061 0.00000 0.05342 0.05354 -1.82441 D95 2.48798 -0.00103 0.00000 0.05326 0.05335 2.54133 D96 -0.06587 -0.00013 0.00000 0.01607 0.01600 -0.04987 Item Value Threshold Converged? Maximum Force 0.009167 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.046523 0.001800 NO RMS Displacement 0.011411 0.001200 NO Predicted change in Energy= 8.176117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615499 -0.753834 1.428384 2 6 0 -0.578379 0.652669 1.473848 3 6 0 -0.950912 1.352482 0.332768 4 6 0 -1.032452 -1.360276 0.253727 5 1 0 -0.163897 -1.336000 2.226726 6 1 0 -0.102973 1.159507 2.308102 7 1 0 -0.779250 2.427279 0.272760 8 1 0 -0.899417 -2.431224 0.110886 9 6 0 -2.100915 -0.717300 -0.596529 10 1 0 -2.040464 -1.068367 -1.643327 11 1 0 -3.086280 -1.071852 -0.224185 12 6 0 -2.063863 0.823971 -0.542547 13 1 0 -3.024428 1.198414 -0.128020 14 1 0 -2.001500 1.244281 -1.563142 15 6 0 2.408211 -0.041531 0.318569 16 1 0 2.245807 -0.079118 1.403717 17 1 0 3.452408 -0.045435 -0.018120 18 8 0 1.769050 1.150304 -0.209914 19 8 0 1.733813 -1.176698 -0.290953 20 6 0 0.627478 0.725945 -0.928752 21 1 0 0.316774 1.467951 -1.641155 22 6 0 0.616981 -0.671551 -0.985756 23 1 0 0.264707 -1.360480 -1.727960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407727 0.000000 3 C 2.397800 1.389454 0.000000 4 C 1.386161 2.397254 2.715135 0.000000 5 H 1.086375 2.166431 3.381480 2.155853 0.000000 6 H 2.167362 1.085760 2.158283 3.381375 2.497576 7 H 3.388475 2.152255 1.090072 3.796057 4.284730 8 H 2.151755 3.386905 3.790556 1.088591 2.493448 9 C 2.511586 2.912283 2.543639 1.509293 3.479309 10 H 3.400715 3.849212 3.309469 2.167974 4.309343 11 H 2.989461 3.485233 3.278321 2.128332 3.823226 12 C 2.910635 2.510350 1.511344 2.543383 3.993021 13 H 3.469381 2.974387 2.129679 3.265057 4.488955 14 H 3.855216 3.405670 2.170234 3.320209 4.939406 15 C 3.298770 3.276629 3.636919 3.685302 3.454338 16 H 2.939885 2.918297 3.662707 3.702813 2.839678 17 H 4.375165 4.354373 4.633198 4.681525 4.447758 18 O 3.463500 2.931402 2.780930 3.790302 3.981859 19 O 2.941802 3.436181 3.740792 2.825349 3.156800 20 C 3.048086 2.689228 2.115489 2.916495 3.851614 21 H 3.902247 3.342039 2.348772 3.661947 4.801425 22 C 2.711798 3.038436 2.879844 2.175152 3.372136 23 H 3.332460 3.874937 3.617249 2.368481 3.977919 6 7 8 9 10 6 H 0.000000 7 H 2.491428 0.000000 8 H 4.284323 4.862684 0.000000 9 C 3.993877 3.520062 2.209427 0.000000 10 H 4.932654 4.181099 2.497325 1.105753 0.000000 11 H 4.504615 4.220575 2.596639 1.111437 1.762869 12 C 3.476187 2.210329 3.518409 1.542661 2.189339 13 H 3.804091 2.590668 4.212721 2.177691 2.898730 14 H 4.312554 2.502781 4.186442 2.189070 2.314365 15 C 3.421516 4.032000 4.085849 4.650406 4.969319 16 H 2.805150 4.088039 4.134761 4.827240 5.351188 17 H 4.416325 4.909771 4.964576 5.623642 5.818877 18 O 3.137667 2.890929 4.477831 4.314399 4.635684 19 O 3.948002 4.429662 2.944352 3.874217 4.010713 20 C 3.346454 2.513374 3.657865 3.104425 3.293644 21 H 3.983460 2.405130 4.444359 3.422248 3.462583 22 C 3.836744 3.624372 2.568761 2.746005 2.766202 23 H 4.772349 4.409064 2.425496 2.699997 2.325147 11 12 13 14 15 11 H 0.000000 12 C 2.177345 0.000000 13 H 2.273143 1.111182 0.000000 14 H 2.886871 1.105515 1.762969 0.000000 15 C 5.616544 4.635737 5.590212 4.963839 0.000000 16 H 5.662750 4.814226 5.635041 5.347266 1.097877 17 H 6.621966 5.608934 6.596108 5.813396 1.097143 18 O 5.339701 3.861135 4.794419 4.007132 1.451995 19 O 4.821695 4.299804 5.320579 4.629489 1.454281 20 C 4.185748 2.720676 3.768397 2.753661 2.305610 21 H 4.476514 2.699830 3.677752 2.330345 3.239315 22 C 3.801890 3.101603 4.182384 3.295486 2.303626 23 H 3.684259 3.405770 4.463872 3.456536 3.243843 16 17 18 19 20 16 H 0.000000 17 H 1.865112 0.000000 18 O 2.083885 2.073709 0.000000 19 O 2.082961 2.075515 2.328679 0.000000 20 C 2.950852 3.066677 1.414212 2.291466 0.000000 21 H 3.922478 3.841455 2.063603 3.290169 1.074536 22 C 2.951886 3.060717 2.290928 1.408985 1.398698 23 H 3.920975 3.848939 3.297203 2.063259 2.263516 21 22 23 21 H 0.000000 22 C 2.257685 0.000000 23 H 2.830241 1.072187 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615503 -0.736913 1.438582 2 6 0 -0.588174 0.670321 1.463896 3 6 0 -0.962020 1.351064 0.311763 4 6 0 -1.024703 -1.363049 0.271555 5 1 0 -0.162353 -1.304407 2.246553 6 1 0 -0.118802 1.192373 2.292163 7 1 0 -0.797555 2.426047 0.236790 8 1 0 -0.883888 -2.434996 0.144544 9 6 0 -2.094956 -0.739759 -0.591019 10 1 0 -2.028907 -1.105416 -1.632470 11 1 0 -3.078995 -1.095714 -0.216515 12 6 0 -2.068645 0.802348 -0.559129 13 1 0 -3.033016 1.176072 -0.152872 14 1 0 -2.006057 1.208360 -1.585482 15 6 0 2.406616 -0.019782 0.327547 16 1 0 2.241167 -0.042881 1.412639 17 1 0 3.451837 -0.021317 -0.005971 18 8 0 1.760907 1.159888 -0.219927 19 8 0 1.741885 -1.168226 -0.267552 20 6 0 0.624470 0.717365 -0.935944 21 1 0 0.310855 1.446886 -1.659871 22 6 0 0.623736 -0.680846 -0.972848 23 1 0 0.278462 -1.382792 -1.706089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537497 1.0798392 0.9926414 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 382.0532626535 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\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002628 0.001125 -0.001061 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613605945620E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.000146564 -0.001077136 -0.000026586 2 6 -0.000235383 0.001166182 -0.000169130 3 6 -0.000878867 0.000141147 0.000968568 4 6 -0.000262540 0.000157170 0.000228601 5 1 0.000092546 -0.000021493 -0.000031707 6 1 0.000096430 0.000016967 -0.000025318 7 1 0.000114590 -0.000152386 -0.000085908 8 1 0.000009712 0.000018719 -0.000005505 9 6 0.000078650 -0.000007596 0.000051061 10 1 0.000009926 0.000021060 -0.000015735 11 1 0.000018609 -0.000035331 -0.000017462 12 6 0.000297522 -0.000094584 0.000080455 13 1 0.000019414 0.000014785 0.000015453 14 1 -0.000007866 0.000001773 -0.000024433 15 6 -0.000011529 -0.000074674 0.000019209 16 1 -0.000007702 0.000008921 -0.000011774 17 1 0.000004403 -0.000009085 0.000004563 18 8 -0.000372520 -0.000131953 -0.000022980 19 8 -0.000062830 0.000048758 0.000083201 20 6 0.000919798 -0.000240780 -0.000886727 21 1 0.000012791 -0.000100441 0.000121095 22 6 0.000396244 0.000361875 -0.000333962 23 1 -0.000084833 -0.000011898 0.000085020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166182 RMS 0.000318281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878851 RMS 0.000108184 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07389 0.00083 0.00261 0.00491 0.00529 Eigenvalues --- 0.00834 0.00926 0.00997 0.01241 0.01403 Eigenvalues --- 0.01562 0.01701 0.01841 0.02185 0.02293 Eigenvalues --- 0.02348 0.02490 0.02696 0.02922 0.03074 Eigenvalues --- 0.03388 0.03982 0.04340 0.04806 0.05120 Eigenvalues --- 0.05195 0.05671 0.06229 0.06798 0.06926 Eigenvalues --- 0.07151 0.07818 0.08523 0.08898 0.09953 Eigenvalues --- 0.10179 0.10374 0.10480 0.12676 0.18992 Eigenvalues --- 0.21190 0.22223 0.22759 0.23884 0.24050 Eigenvalues --- 0.24657 0.25111 0.25168 0.26297 0.26767 Eigenvalues --- 0.26894 0.27500 0.28101 0.28562 0.30747 Eigenvalues --- 0.32316 0.32414 0.35634 0.36562 0.42081 Eigenvalues --- 0.54849 0.55227 0.61464 Eigenvectors required to have negative eigenvalues: R12 R8 D95 D93 A49 1 -0.55875 -0.45857 -0.18932 0.16749 -0.15671 D79 D94 D90 R9 R1 1 0.15129 -0.15072 0.14329 -0.13163 -0.12856 RFO step: Lambda0=1.113503438D-05 Lambda=-1.89652506D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323847 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66022 0.00088 0.00000 0.00068 0.00069 2.66091 R2 2.61946 -0.00016 0.00000 0.00182 0.00183 2.62129 R3 2.05295 0.00003 0.00000 -0.00024 -0.00024 2.05271 R4 2.62569 -0.00035 0.00000 0.00037 0.00036 2.62605 R5 2.05179 0.00003 0.00000 0.00000 0.00000 2.05179 R6 2.05994 -0.00016 0.00000 -0.00055 -0.00055 2.05938 R7 2.85603 -0.00015 0.00000 -0.00095 -0.00095 2.85507 R8 3.99770 0.00053 0.00000 0.00974 0.00974 4.00743 R9 4.43854 0.00024 0.00000 0.01043 0.01043 4.44897 R10 2.05714 -0.00002 0.00000 0.00023 0.00023 2.05737 R11 2.85215 -0.00014 0.00000 0.00010 0.00010 2.85225 R12 4.11044 0.00037 0.00000 -0.02153 -0.02154 4.08890 R13 4.54504 0.00011 0.00000 0.00959 0.00959 4.55462 R14 2.08957 0.00001 0.00000 0.00010 0.00010 2.08967 R15 2.10031 -0.00001 0.00000 -0.00017 -0.00017 2.10014 R16 2.91521 -0.00002 0.00000 -0.00016 -0.00016 2.91505 R17 2.09983 -0.00001 0.00000 0.00006 0.00006 2.09989 R18 2.08912 0.00003 0.00000 0.00019 0.00019 2.08931 R19 4.40371 -0.00004 0.00000 0.00339 0.00340 4.40711 R20 2.07469 -0.00001 0.00000 -0.00004 -0.00004 2.07464 R21 2.07330 0.00000 0.00000 0.00002 0.00002 2.07332 R22 2.74387 0.00002 0.00000 0.00048 0.00047 2.74435 R23 2.74819 -0.00010 0.00000 -0.00055 -0.00055 2.74764 R24 2.67247 -0.00030 0.00000 -0.00153 -0.00153 2.67095 R25 2.66260 -0.00005 0.00000 0.00074 0.00075 2.66334 R26 2.03058 -0.00023 0.00000 -0.00083 -0.00083 2.02974 R27 2.64316 -0.00023 0.00000 0.00123 0.00123 2.64438 R28 2.02614 -0.00002 0.00000 0.00040 0.00040 2.02654 A1 2.06283 -0.00013 0.00000 -0.00132 -0.00131 2.06152 A2 2.09523 0.00008 0.00000 0.00077 0.00077 2.09599 A3 2.10986 0.00004 0.00000 0.00004 0.00004 2.10990 A4 2.05967 -0.00007 0.00000 -0.00073 -0.00073 2.05894 A5 2.09758 0.00005 0.00000 0.00031 0.00031 2.09789 A6 2.10982 0.00002 0.00000 0.00018 0.00018 2.10999 A7 2.09392 -0.00005 0.00000 0.00033 0.00033 2.09425 A8 2.09087 0.00004 0.00000 0.00020 0.00019 2.09106 A9 1.71178 0.00008 0.00000 -0.00020 -0.00020 1.71158 A10 2.17758 -0.00002 0.00000 -0.00147 -0.00147 2.17612 A11 2.01405 0.00005 0.00000 0.00100 0.00100 2.01505 A12 1.71297 -0.00007 0.00000 -0.00113 -0.00113 1.71183 A13 1.67146 -0.00012 0.00000 -0.00225 -0.00225 1.66922 A14 1.49864 -0.00004 0.00000 -0.00179 -0.00179 1.49686 A15 2.10000 -0.00004 0.00000 -0.00140 -0.00141 2.09859 A16 2.09896 0.00003 0.00000 -0.00117 -0.00119 2.09777 A17 1.68733 0.00009 0.00000 0.00634 0.00635 1.69368 A18 2.01717 0.00001 0.00000 -0.00011 -0.00011 2.01706 A19 1.71536 -0.00003 0.00000 -0.00251 -0.00251 1.71285 A20 1.65180 -0.00006 0.00000 0.00292 0.00292 1.65472 A21 1.93837 0.00000 0.00000 0.00013 0.00013 1.93850 A22 1.87863 -0.00002 0.00000 0.00050 0.00050 1.87914 A23 1.97025 0.00002 0.00000 -0.00086 -0.00086 1.96938 A24 1.83831 0.00000 0.00000 -0.00015 -0.00015 1.83816 A25 1.92732 -0.00004 0.00000 -0.00030 -0.00030 1.92702 A26 1.90528 0.00003 0.00000 0.00077 0.00077 1.90605 A27 1.96853 0.00009 0.00000 -0.00010 -0.00010 1.96844 A28 1.87831 -0.00007 0.00000 0.00022 0.00021 1.87852 A29 1.93926 0.00002 0.00000 -0.00012 -0.00013 1.93913 A30 1.90600 0.00003 0.00000 0.00023 0.00022 1.90623 A31 1.92720 -0.00008 0.00000 0.00001 0.00002 1.92721 A32 1.83904 0.00001 0.00000 -0.00023 -0.00023 1.83882 A33 1.69463 0.00003 0.00000 0.00031 0.00031 1.69493 A34 2.03084 0.00000 0.00000 -0.00002 -0.00002 2.03082 A35 1.89941 -0.00001 0.00000 -0.00052 -0.00051 1.89890 A36 1.89541 0.00001 0.00000 0.00056 0.00056 1.89597 A37 1.88618 0.00004 0.00000 0.00006 0.00006 1.88623 A38 1.88594 0.00002 0.00000 -0.00003 -0.00003 1.88591 A39 1.85879 -0.00006 0.00000 -0.00005 -0.00006 1.85873 A40 1.86924 0.00005 0.00000 0.00031 0.00032 1.86956 A41 1.86963 -0.00006 0.00000 0.00019 0.00019 1.86983 A42 1.78267 -0.00009 0.00000 -0.00422 -0.00422 1.77845 A43 1.89085 0.00002 0.00000 -0.00171 -0.00171 1.88913 A44 1.94249 -0.00002 0.00000 0.00241 0.00242 1.94491 A45 1.90348 0.00001 0.00000 0.00046 0.00046 1.90394 A46 2.29262 0.00008 0.00000 -0.00036 -0.00037 2.29225 A47 0.96456 -0.00005 0.00000 -0.00187 -0.00187 0.96269 A48 1.11331 -0.00005 0.00000 -0.00254 -0.00254 1.11077 A49 1.45012 0.00013 0.00000 -0.00097 -0.00097 1.44915 A50 1.77132 0.00002 0.00000 0.00017 0.00017 1.77149 A51 1.77885 -0.00009 0.00000 -0.00139 -0.00139 1.77746 A52 1.87426 0.00001 0.00000 0.00163 0.00163 1.87589 A53 1.51263 -0.00003 0.00000 0.00779 0.00781 1.52044 A54 1.90939 0.00006 0.00000 -0.00087 -0.00088 1.90852 A55 1.95134 0.00000 0.00000 -0.00070 -0.00072 1.95062 A56 2.30861 -0.00001 0.00000 -0.00295 -0.00298 2.30563 D1 -0.00997 0.00000 0.00000 0.00334 0.00334 -0.00663 D2 -2.96134 0.00006 0.00000 0.00474 0.00473 -2.95661 D3 2.94643 -0.00006 0.00000 0.00033 0.00033 2.94676 D4 -0.00494 0.00001 0.00000 0.00173 0.00172 -0.00322 D5 2.94033 0.00000 0.00000 0.00115 0.00114 2.94147 D6 -0.60336 0.00000 0.00000 -0.00656 -0.00655 -0.60991 D7 1.13078 -0.00001 0.00000 0.00050 0.00050 1.13128 D8 -0.01445 0.00005 0.00000 0.00410 0.00410 -0.01035 D9 2.72504 0.00005 0.00000 -0.00360 -0.00360 2.72144 D10 -1.82400 0.00004 0.00000 0.00346 0.00345 -1.82054 D11 -2.96489 0.00011 0.00000 0.00498 0.00498 -2.95991 D12 0.62592 -0.00002 0.00000 0.00088 0.00088 0.62679 D13 -1.14445 0.00007 0.00000 0.00361 0.00360 -1.14085 D14 -1.24579 0.00001 0.00000 0.00452 0.00451 -1.24127 D15 -0.01491 0.00004 0.00000 0.00359 0.00359 -0.01132 D16 -2.70729 -0.00009 0.00000 -0.00051 -0.00051 -2.70780 D17 1.80553 0.00000 0.00000 0.00221 0.00221 1.80774 D18 1.70419 -0.00005 0.00000 0.00312 0.00313 1.70732 D19 -0.59953 -0.00003 0.00000 -0.00188 -0.00188 -0.60142 D20 1.50390 0.00002 0.00000 -0.00152 -0.00152 1.50238 D21 -2.77426 0.00000 0.00000 -0.00173 -0.00173 -2.77600 D22 2.97156 -0.00013 0.00000 -0.00565 -0.00565 2.96591 D23 -1.20819 -0.00008 0.00000 -0.00528 -0.00529 -1.21348 D24 0.79684 -0.00010 0.00000 -0.00550 -0.00550 0.79133 D25 1.19369 0.00000 0.00000 -0.00344 -0.00344 1.19025 D26 -2.98607 0.00005 0.00000 -0.00308 -0.00307 -2.98914 D27 -0.98104 0.00002 0.00000 -0.00329 -0.00329 -0.98433 D28 1.63674 -0.00006 0.00000 -0.00479 -0.00478 1.63196 D29 -2.54301 -0.00001 0.00000 -0.00442 -0.00442 -2.54743 D30 -0.53798 -0.00004 0.00000 -0.00464 -0.00463 -0.54262 D31 -1.01308 0.00009 0.00000 0.00153 0.00152 -1.01157 D32 0.99471 0.00007 0.00000 -0.00059 -0.00059 0.99411 D33 1.11638 0.00004 0.00000 0.00153 0.00152 1.11790 D34 3.12417 0.00003 0.00000 -0.00059 -0.00059 3.12358 D35 -3.12934 0.00006 0.00000 0.00187 0.00187 -3.12748 D36 -1.12155 0.00004 0.00000 -0.00024 -0.00024 -1.12179 D37 2.44034 0.00005 0.00000 0.00071 0.00071 2.44105 D38 0.27957 0.00003 0.00000 0.00242 0.00242 0.28199 D39 2.74540 0.00002 0.00000 0.00460 0.00460 2.74999 D40 -1.53392 0.00001 0.00000 0.00478 0.00478 -1.52914 D41 0.56990 0.00006 0.00000 0.00555 0.00554 0.57544 D42 -0.78007 0.00001 0.00000 -0.00303 -0.00303 -0.78310 D43 1.22380 0.00000 0.00000 -0.00285 -0.00285 1.22095 D44 -2.95557 0.00004 0.00000 -0.00208 -0.00208 -2.95765 D45 0.99115 -0.00005 0.00000 -0.00439 -0.00440 0.98676 D46 2.99502 -0.00007 0.00000 -0.00421 -0.00422 2.99081 D47 -1.18435 -0.00002 0.00000 -0.00344 -0.00345 -1.18780 D48 1.00195 -0.00002 0.00000 -0.00093 -0.00094 1.00101 D49 -1.00433 -0.00005 0.00000 0.00004 0.00004 -1.00429 D50 2.94955 -0.00003 0.00000 -0.00008 -0.00010 2.94945 D51 -1.12826 0.00000 0.00000 -0.00046 -0.00046 -1.12872 D52 -3.13454 -0.00003 0.00000 0.00052 0.00052 -3.13402 D53 0.81935 0.00000 0.00000 0.00039 0.00038 0.81972 D54 3.11792 0.00001 0.00000 -0.00053 -0.00052 3.11739 D55 1.11164 -0.00002 0.00000 0.00044 0.00045 1.11210 D56 -1.21766 0.00000 0.00000 0.00032 0.00031 -1.21735 D57 0.01628 -0.00003 0.00000 -0.00146 -0.00147 0.01481 D58 -2.07123 -0.00002 0.00000 -0.00183 -0.00183 -2.07305 D59 2.19759 0.00000 0.00000 -0.00169 -0.00169 2.19589 D60 -2.16525 -0.00001 0.00000 -0.00076 -0.00076 -2.16601 D61 2.03044 0.00000 0.00000 -0.00112 -0.00112 2.02932 D62 0.01606 0.00002 0.00000 -0.00098 -0.00099 0.01508 D63 2.10479 -0.00001 0.00000 -0.00086 -0.00086 2.10393 D64 0.01729 0.00000 0.00000 -0.00122 -0.00122 0.01607 D65 -1.99708 0.00002 0.00000 -0.00108 -0.00108 -1.99817 D66 0.54579 0.00008 0.00000 0.00562 0.00563 0.55141 D67 -1.65209 0.00000 0.00000 0.00583 0.00583 -1.64626 D68 2.57510 0.00001 0.00000 0.00569 0.00569 2.58079 D69 -0.38889 -0.00002 0.00000 -0.00324 -0.00324 -0.39213 D70 -0.89896 0.00003 0.00000 -0.00274 -0.00274 -0.90170 D71 0.43257 0.00015 0.00000 -0.00480 -0.00480 0.42777 D72 -1.88295 0.00001 0.00000 -0.00143 -0.00143 -1.88438 D73 2.18008 -0.00001 0.00000 -0.00110 -0.00110 2.17898 D74 0.15736 -0.00002 0.00000 -0.00106 -0.00106 0.15630 D75 1.89499 -0.00001 0.00000 -0.00170 -0.00170 1.89329 D76 -2.17086 0.00001 0.00000 -0.00137 -0.00137 -2.17224 D77 -0.14799 0.00002 0.00000 -0.00135 -0.00135 -0.14934 D78 1.88935 0.00000 0.00000 -0.00060 -0.00060 1.88876 D79 -2.76649 -0.00011 0.00000 -0.00044 -0.00045 -2.76694 D80 -0.10917 0.00002 0.00000 0.00317 0.00317 -0.10600 D81 -1.89646 0.00000 0.00000 0.00252 0.00252 -1.89394 D82 0.08383 0.00000 0.00000 0.00337 0.00337 0.08719 D83 2.79547 0.00007 0.00000 -0.00533 -0.00534 2.79013 D84 -1.44876 0.00006 0.00000 0.00350 0.00350 -1.44525 D85 -2.52040 0.00008 0.00000 0.00650 0.00650 -2.51390 D86 2.31925 -0.00008 0.00000 -0.00181 -0.00182 2.31744 D87 1.24761 -0.00006 0.00000 0.00118 0.00118 1.24879 D88 0.00612 0.00001 0.00000 0.00021 0.00021 0.00633 D89 -1.91132 0.00007 0.00000 0.00143 0.00142 -1.90990 D90 1.78066 -0.00002 0.00000 0.01159 0.01157 1.79224 D91 1.93334 -0.00008 0.00000 -0.00531 -0.00532 1.92802 D92 0.01589 -0.00001 0.00000 -0.00410 -0.00410 0.01179 D93 -2.57531 -0.00011 0.00000 0.00606 0.00605 -2.56926 D94 -1.82441 0.00005 0.00000 0.00044 0.00044 -1.82397 D95 2.54133 0.00011 0.00000 0.00165 0.00166 2.54299 D96 -0.04987 0.00001 0.00000 0.01181 0.01180 -0.03807 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.015701 0.001800 NO RMS Displacement 0.003237 0.001200 NO Predicted change in Energy=-3.934187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613310 -0.751866 1.428647 2 6 0 -0.578697 0.655020 1.475485 3 6 0 -0.952526 1.354488 0.334382 4 6 0 -1.025666 -1.356754 0.250431 5 1 0 -0.161343 -1.334628 2.226171 6 1 0 -0.103265 1.162191 2.309518 7 1 0 -0.778974 2.428578 0.272506 8 1 0 -0.891108 -2.427637 0.107593 9 6 0 -2.098106 -0.716222 -0.596754 10 1 0 -2.038495 -1.065271 -1.644331 11 1 0 -3.081661 -1.074470 -0.223425 12 6 0 -2.064646 0.824967 -0.540509 13 1 0 -3.025829 1.196785 -0.124965 14 1 0 -2.003912 1.246992 -1.560601 15 6 0 2.403982 -0.044170 0.320156 16 1 0 2.239498 -0.080291 1.405016 17 1 0 3.448836 -0.048723 -0.014512 18 8 0 1.766135 1.147727 -0.210459 19 8 0 1.730470 -1.179240 -0.289826 20 6 0 0.627164 0.723826 -0.932098 21 1 0 0.316539 1.464218 -1.645549 22 6 0 0.613776 -0.674422 -0.985889 23 1 0 0.266135 -1.361962 -1.731862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408091 0.000000 3 C 2.397751 1.389647 0.000000 4 C 1.387127 2.397451 2.713527 0.000000 5 H 1.086246 2.167121 3.381742 2.156640 0.000000 6 H 2.167878 1.085758 2.158561 3.381679 2.498885 7 H 3.388116 2.152388 1.089779 3.793426 4.284856 8 H 2.151875 3.386961 3.789416 1.088714 2.493110 9 C 2.511602 2.912573 2.543071 1.509348 3.478849 10 H 3.401848 3.850150 3.309058 2.168157 4.310109 11 H 2.987670 3.484574 3.277835 2.128694 3.820532 12 C 2.910388 2.510210 1.510840 2.542631 3.992610 13 H 3.468602 2.973786 2.129426 3.265292 4.487892 14 H 3.855491 3.405801 2.169776 3.319080 4.939581 15 C 3.291449 3.274145 3.636288 3.672905 3.446602 16 H 2.930884 2.913396 3.659763 3.691033 2.830493 17 H 4.367854 4.351594 4.632787 4.669294 4.439324 18 O 3.457872 2.929745 2.780417 3.778757 3.976735 19 O 2.937533 3.437017 3.742710 2.814192 3.151721 20 C 3.047879 2.693565 2.120643 2.908443 3.851447 21 H 3.902093 3.346206 2.354292 3.654332 4.801263 22 C 2.709561 3.041014 2.883208 2.163755 3.369571 23 H 3.336834 3.881885 3.624030 2.366065 3.981144 6 7 8 9 10 6 H 0.000000 7 H 2.491934 0.000000 8 H 4.284395 4.860308 0.000000 9 C 3.994277 3.519302 2.209500 0.000000 10 H 4.933520 4.179430 2.498355 1.105805 0.000000 11 H 4.504365 4.221334 2.595988 1.111349 1.762740 12 C 3.476117 2.210320 3.518048 1.542578 2.189088 13 H 3.803852 2.593001 4.212784 2.177808 2.898309 14 H 4.312478 2.501379 4.186180 2.189083 2.314037 15 C 3.420403 4.030876 4.072312 4.643402 4.963613 16 H 2.801861 4.085117 4.122382 4.819368 5.345084 17 H 4.414165 4.908541 4.950682 5.617217 5.813818 18 O 3.137698 2.889882 4.466020 4.307656 4.629099 19 O 3.949870 4.430561 2.930719 3.868668 4.006591 20 C 3.351681 2.516838 3.649361 3.100532 3.288447 21 H 3.988735 2.410202 4.436041 3.418304 3.456082 22 C 3.840182 3.626557 2.556197 2.739978 2.760589 23 H 4.779180 4.413382 2.420428 2.700942 2.325297 11 12 13 14 15 11 H 0.000000 12 C 2.177779 0.000000 13 H 2.274074 1.111214 0.000000 14 H 2.887693 1.105614 1.762920 0.000000 15 C 5.607966 4.633010 5.587571 4.963252 0.000000 16 H 5.652871 4.809389 5.629870 5.344445 1.097853 17 H 6.613863 5.607004 6.594299 5.813925 1.097152 18 O 5.332866 3.858497 4.792978 4.005745 1.452246 19 O 4.813730 4.299139 5.319309 4.631099 1.453988 20 C 4.182281 2.722024 3.770877 2.755227 2.305437 21 H 4.473828 2.701814 3.681728 2.332144 3.239853 22 C 3.794423 3.101689 4.182024 3.297638 2.303868 23 H 3.683174 3.410942 4.468370 3.462526 3.243107 16 17 18 19 20 16 H 0.000000 17 H 1.865088 0.000000 18 O 2.083713 2.073975 0.000000 19 O 2.083095 2.075246 2.328593 0.000000 20 C 2.950988 3.066045 1.413404 2.291606 0.000000 21 H 3.922910 3.841947 2.064214 3.290145 1.074094 22 C 2.951676 3.061476 2.291168 1.409379 1.399346 23 H 3.921332 3.847528 3.295938 2.063282 2.262847 21 22 23 21 H 0.000000 22 C 2.257716 0.000000 23 H 2.827947 1.072400 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610286 -0.727870 1.443354 2 6 0 -0.589637 0.679952 1.461531 3 6 0 -0.967119 1.352264 0.305406 4 6 0 -1.013368 -1.360717 0.276671 5 1 0 -0.154852 -1.289742 2.253792 6 1 0 -0.121556 1.208709 2.286265 7 1 0 -0.803962 2.426531 0.222054 8 1 0 -0.867888 -2.432909 0.156091 9 6 0 -2.089670 -0.748236 -0.586215 10 1 0 -2.023690 -1.117979 -1.626283 11 1 0 -3.070700 -1.108499 -0.208209 12 6 0 -2.071521 0.794035 -0.561379 13 1 0 -3.037475 1.164733 -0.156024 14 1 0 -2.012075 1.195740 -1.589718 15 6 0 2.403003 -0.013143 0.328502 16 1 0 2.235837 -0.028748 1.413442 17 1 0 3.448786 -0.014194 -0.003279 18 8 0 1.754962 1.161316 -0.228011 19 8 0 1.742396 -1.167024 -0.259917 20 6 0 0.622243 0.711542 -0.943805 21 1 0 0.306358 1.434117 -1.673039 22 6 0 0.622752 -0.687577 -0.969055 23 1 0 0.283982 -1.393597 -1.701730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530154 1.0817796 0.9946576 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 382.1573859575 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\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003149 -0.000206 -0.001296 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614283539340E-02 A.U. after 15 cycles NFock= 14 Conv=0.19D-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 0.000075991 0.000165573 0.000097060 2 6 -0.000066080 -0.000078184 -0.000164879 3 6 -0.000199388 0.000037904 0.000271544 4 6 0.000203357 0.000076268 -0.000259152 5 1 -0.000006835 0.000001778 -0.000002923 6 1 -0.000002381 -0.000004259 0.000000585 7 1 0.000045061 -0.000061831 -0.000044574 8 1 -0.000061867 -0.000053478 0.000037975 9 6 -0.000070164 -0.000000686 -0.000024550 10 1 -0.000005763 0.000000257 0.000004099 11 1 0.000002826 0.000010928 0.000004998 12 6 0.000037555 -0.000011934 -0.000012401 13 1 -0.000000284 -0.000005989 0.000007800 14 1 -0.000010628 -0.000011902 -0.000002454 15 6 0.000016054 -0.000059009 -0.000026076 16 1 0.000000936 0.000004197 -0.000003137 17 1 -0.000000135 -0.000002272 0.000001324 18 8 -0.000076383 -0.000029746 -0.000087019 19 8 0.000181176 -0.000021193 0.000076572 20 6 0.000188230 0.000084483 -0.000141442 21 1 0.000027135 0.000032035 0.000092537 22 6 -0.000271270 -0.000047474 0.000222644 23 1 -0.000007142 -0.000025468 -0.000048530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271544 RMS 0.000092676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164316 RMS 0.000031369 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07353 0.00101 0.00116 0.00274 0.00499 Eigenvalues --- 0.00766 0.00918 0.01005 0.01222 0.01371 Eigenvalues --- 0.01529 0.01710 0.01872 0.02184 0.02302 Eigenvalues --- 0.02362 0.02542 0.02680 0.02925 0.03073 Eigenvalues --- 0.03381 0.03985 0.04336 0.04804 0.05119 Eigenvalues --- 0.05195 0.05671 0.06223 0.06799 0.06926 Eigenvalues --- 0.07150 0.07818 0.08523 0.08896 0.09952 Eigenvalues --- 0.10184 0.10374 0.10481 0.12675 0.18988 Eigenvalues --- 0.21189 0.22222 0.22759 0.23884 0.24048 Eigenvalues --- 0.24660 0.25111 0.25169 0.26298 0.26768 Eigenvalues --- 0.26894 0.27498 0.28100 0.28563 0.30747 Eigenvalues --- 0.32278 0.32410 0.35634 0.36598 0.42093 Eigenvalues --- 0.54843 0.55188 0.61467 Eigenvectors required to have negative eigenvalues: R12 R8 D95 D93 A49 1 -0.56481 -0.45337 -0.18810 0.16840 -0.15505 D79 D94 D90 R9 R1 1 0.15024 -0.14909 0.14527 -0.12982 -0.12792 RFO step: Lambda0=2.668194162D-08 Lambda=-3.04461631D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848351 RMS(Int)= 0.00008871 Iteration 2 RMS(Cart)= 0.00006111 RMS(Int)= 0.00005927 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66091 -0.00012 0.00000 -0.00081 -0.00077 2.66014 R2 2.62129 0.00009 0.00000 0.00291 0.00294 2.62423 R3 2.05271 -0.00001 0.00000 -0.00047 -0.00047 2.05223 R4 2.62605 -0.00014 0.00000 -0.00284 -0.00283 2.62323 R5 2.05179 0.00000 0.00000 0.00061 0.00061 2.05240 R6 2.05938 -0.00004 0.00000 -0.00152 -0.00153 2.05786 R7 2.85507 -0.00002 0.00000 -0.00157 -0.00162 2.85345 R8 4.00743 0.00007 0.00000 0.05540 0.05527 4.06270 R9 4.44897 0.00003 0.00000 0.01568 0.01570 4.46467 R10 2.05737 0.00004 0.00000 0.00121 0.00121 2.05858 R11 2.85225 0.00004 0.00000 0.00162 0.00164 2.85390 R12 4.08890 -0.00014 0.00000 -0.05817 -0.05818 4.03072 R13 4.55462 -0.00001 0.00000 0.01326 0.01330 4.56792 R14 2.08967 0.00000 0.00000 -0.00035 -0.00035 2.08932 R15 2.10014 0.00000 0.00000 -0.00012 -0.00012 2.10002 R16 2.91505 -0.00002 0.00000 0.00001 0.00005 2.91510 R17 2.09989 0.00000 0.00000 0.00043 0.00043 2.10032 R18 2.08931 -0.00001 0.00000 -0.00017 -0.00017 2.08914 R19 4.40711 0.00002 0.00000 0.01080 0.01086 4.41798 R20 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R21 2.07332 0.00000 0.00000 -0.00001 -0.00001 2.07330 R22 2.74435 0.00004 0.00000 0.00163 0.00158 2.74593 R23 2.74764 -0.00005 0.00000 -0.00241 -0.00245 2.74519 R24 2.67095 -0.00008 0.00000 -0.00451 -0.00450 2.66645 R25 2.66334 0.00016 0.00000 0.00515 0.00517 2.66851 R26 2.02974 -0.00004 0.00000 -0.00244 -0.00243 2.02732 R27 2.64438 0.00006 0.00000 0.00029 0.00025 2.64463 R28 2.02654 0.00005 0.00000 0.00187 0.00187 2.02841 A1 2.06152 -0.00001 0.00000 -0.00162 -0.00157 2.05994 A2 2.09599 0.00001 0.00000 0.00122 0.00119 2.09719 A3 2.10990 0.00000 0.00000 -0.00023 -0.00026 2.10965 A4 2.05894 0.00005 0.00000 0.00159 0.00162 2.06056 A5 2.09789 -0.00003 0.00000 -0.00098 -0.00100 2.09689 A6 2.10999 -0.00002 0.00000 -0.00019 -0.00021 2.10979 A7 2.09425 0.00000 0.00000 0.00365 0.00359 2.09785 A8 2.09106 0.00001 0.00000 0.00297 0.00284 2.09391 A9 1.71158 -0.00001 0.00000 -0.01331 -0.01323 1.69835 A10 2.17612 -0.00002 0.00000 -0.01612 -0.01612 2.15999 A11 2.01505 0.00000 0.00000 0.00238 0.00232 2.01736 A12 1.71183 -0.00001 0.00000 -0.00090 -0.00091 1.71093 A13 1.66922 -0.00001 0.00000 -0.00650 -0.00655 1.66267 A14 1.49686 0.00000 0.00000 -0.00315 -0.00315 1.49370 A15 2.09859 0.00001 0.00000 -0.00281 -0.00286 2.09573 A16 2.09777 -0.00003 0.00000 -0.00374 -0.00390 2.09387 A17 1.69368 0.00000 0.00000 0.01097 0.01102 1.70470 A18 2.01706 0.00000 0.00000 -0.00168 -0.00172 2.01535 A19 1.71285 0.00000 0.00000 -0.00133 -0.00134 1.71151 A20 1.65472 0.00004 0.00000 0.01104 0.01104 1.66576 A21 1.93850 0.00000 0.00000 0.00095 0.00092 1.93943 A22 1.87914 0.00003 0.00000 -0.00076 -0.00076 1.87838 A23 1.96938 -0.00004 0.00000 -0.00067 -0.00064 1.96874 A24 1.83816 0.00000 0.00000 0.00053 0.00053 1.83870 A25 1.92702 0.00003 0.00000 0.00044 0.00045 1.92747 A26 1.90605 -0.00001 0.00000 -0.00046 -0.00049 1.90557 A27 1.96844 0.00002 0.00000 0.00039 0.00044 1.96888 A28 1.87852 -0.00002 0.00000 0.00000 -0.00001 1.87851 A29 1.93913 0.00000 0.00000 0.00013 0.00007 1.93920 A30 1.90623 0.00000 0.00000 -0.00148 -0.00150 1.90473 A31 1.92721 -0.00001 0.00000 0.00151 0.00153 1.92874 A32 1.83882 0.00001 0.00000 -0.00072 -0.00069 1.83812 A33 1.69493 0.00000 0.00000 -0.00299 -0.00303 1.69190 A34 2.03082 0.00000 0.00000 -0.00010 -0.00011 2.03071 A35 1.89890 -0.00001 0.00000 -0.00200 -0.00199 1.89692 A36 1.89597 0.00000 0.00000 0.00177 0.00179 1.89776 A37 1.88623 0.00000 0.00000 0.00007 0.00008 1.88632 A38 1.88591 0.00000 0.00000 0.00034 0.00034 1.88626 A39 1.85873 0.00000 0.00000 -0.00008 -0.00013 1.85860 A40 1.86956 0.00006 0.00000 0.00032 0.00033 1.86989 A41 1.86983 -0.00002 0.00000 0.00037 0.00040 1.87023 A42 1.77845 0.00003 0.00000 0.00075 0.00074 1.77919 A43 1.88913 -0.00003 0.00000 -0.00858 -0.00856 1.88058 A44 1.94491 -0.00003 0.00000 0.00366 0.00349 1.94840 A45 1.90394 -0.00002 0.00000 0.00306 0.00303 1.90697 A46 2.29225 0.00005 0.00000 0.00890 0.00864 2.30088 A47 0.96269 -0.00001 0.00000 -0.00347 -0.00351 0.95918 A48 1.11077 -0.00001 0.00000 -0.00513 -0.00518 1.10559 A49 1.44915 0.00002 0.00000 0.01888 0.01888 1.46803 A50 1.77149 0.00000 0.00000 0.01295 0.01287 1.78436 A51 1.77746 0.00006 0.00000 0.00544 0.00549 1.78295 A52 1.87589 0.00000 0.00000 0.00873 0.00864 1.88453 A53 1.52044 -0.00002 0.00000 0.01890 0.01906 1.53949 A54 1.90852 -0.00002 0.00000 -0.00346 -0.00354 1.90498 A55 1.95062 0.00000 0.00000 -0.00618 -0.00645 1.94417 A56 2.30563 0.00000 0.00000 -0.00828 -0.00861 2.29702 D1 -0.00663 0.00000 0.00000 0.01143 0.01144 0.00481 D2 -2.95661 0.00000 0.00000 0.00903 0.00904 -2.94757 D3 2.94676 0.00002 0.00000 0.00769 0.00770 2.95446 D4 -0.00322 0.00002 0.00000 0.00529 0.00530 0.00208 D5 2.94147 0.00004 0.00000 0.01139 0.01138 2.95286 D6 -0.60991 0.00000 0.00000 -0.01206 -0.01203 -0.62194 D7 1.13128 0.00004 0.00000 0.00682 0.00682 1.13810 D8 -0.01035 0.00002 0.00000 0.01500 0.01499 0.00464 D9 2.72144 -0.00002 0.00000 -0.00845 -0.00842 2.71302 D10 -1.82054 0.00002 0.00000 0.01043 0.01042 -1.81012 D11 -2.95991 0.00003 0.00000 0.01388 0.01390 -2.94601 D12 0.62679 0.00000 0.00000 -0.00959 -0.00961 0.61718 D13 -1.14085 0.00001 0.00000 0.00547 0.00549 -1.13535 D14 -1.24127 0.00000 0.00000 0.00542 0.00540 -1.23588 D15 -0.01132 0.00003 0.00000 0.01620 0.01623 0.00491 D16 -2.70780 -0.00001 0.00000 -0.00726 -0.00728 -2.71508 D17 1.80774 0.00001 0.00000 0.00780 0.00782 1.81557 D18 1.70732 0.00000 0.00000 0.00774 0.00773 1.71505 D19 -0.60142 0.00002 0.00000 0.00927 0.00929 -0.59213 D20 1.50238 0.00001 0.00000 0.00766 0.00768 1.51006 D21 -2.77600 0.00001 0.00000 0.00687 0.00688 -2.76911 D22 2.96591 -0.00002 0.00000 -0.01348 -0.01349 2.95242 D23 -1.21348 -0.00002 0.00000 -0.01508 -0.01510 -1.22857 D24 0.79133 -0.00002 0.00000 -0.01587 -0.01590 0.77544 D25 1.19025 0.00000 0.00000 -0.00965 -0.00961 1.18064 D26 -2.98914 0.00000 0.00000 -0.01125 -0.01121 -3.00035 D27 -0.98433 0.00000 0.00000 -0.01204 -0.01201 -0.99634 D28 1.63196 -0.00001 0.00000 -0.01122 -0.01124 1.62072 D29 -2.54743 -0.00001 0.00000 -0.01283 -0.01284 -2.56027 D30 -0.54262 -0.00001 0.00000 -0.01362 -0.01364 -0.55626 D31 -1.01157 0.00000 0.00000 0.00302 0.00301 -1.00856 D32 0.99411 -0.00001 0.00000 0.00349 0.00345 0.99756 D33 1.11790 -0.00001 0.00000 0.00319 0.00320 1.12110 D34 3.12358 -0.00002 0.00000 0.00366 0.00364 3.12722 D35 -3.12748 -0.00001 0.00000 0.00411 0.00406 -3.12342 D36 -1.12179 -0.00002 0.00000 0.00458 0.00450 -1.11730 D37 2.44105 0.00001 0.00000 0.00181 0.00186 2.44291 D38 0.28199 0.00000 0.00000 0.00649 0.00650 0.28849 D39 2.74999 0.00000 0.00000 0.01230 0.01229 2.76228 D40 -1.52914 0.00001 0.00000 0.01300 0.01298 -1.51616 D41 0.57544 0.00000 0.00000 0.01149 0.01146 0.58690 D42 -0.78310 -0.00003 0.00000 -0.01033 -0.01032 -0.79342 D43 1.22095 -0.00002 0.00000 -0.00963 -0.00963 1.21132 D44 -2.95765 -0.00004 0.00000 -0.01114 -0.01115 -2.96880 D45 0.98676 -0.00001 0.00000 -0.00656 -0.00657 0.98019 D46 2.99081 0.00000 0.00000 -0.00586 -0.00588 2.98493 D47 -1.18780 -0.00002 0.00000 -0.00737 -0.00739 -1.19519 D48 1.00101 0.00002 0.00000 0.00435 0.00433 1.00534 D49 -1.00429 0.00001 0.00000 0.00250 0.00249 -1.00180 D50 2.94945 0.00002 0.00000 0.00208 0.00199 2.95144 D51 -1.12872 0.00000 0.00000 0.00487 0.00488 -1.12383 D52 -3.13402 0.00000 0.00000 0.00302 0.00305 -3.13097 D53 0.81972 0.00000 0.00000 0.00261 0.00255 0.82227 D54 3.11739 0.00000 0.00000 0.00458 0.00462 3.12201 D55 1.11210 -0.00001 0.00000 0.00273 0.00278 1.11488 D56 -1.21735 0.00000 0.00000 0.00231 0.00228 -1.21507 D57 0.01481 -0.00002 0.00000 -0.01023 -0.01023 0.00458 D58 -2.07305 -0.00001 0.00000 -0.00947 -0.00948 -2.08253 D59 2.19589 -0.00002 0.00000 -0.00860 -0.00864 2.18726 D60 -2.16601 -0.00002 0.00000 -0.01132 -0.01132 -2.17732 D61 2.02932 0.00000 0.00000 -0.01056 -0.01056 2.01875 D62 0.01508 -0.00001 0.00000 -0.00969 -0.00972 0.00536 D63 2.10393 -0.00002 0.00000 -0.01193 -0.01193 2.09201 D64 0.01607 -0.00001 0.00000 -0.01117 -0.01117 0.00490 D65 -1.99817 -0.00001 0.00000 -0.01030 -0.01033 -2.00850 D66 0.55141 0.00001 0.00000 0.01418 0.01420 0.56562 D67 -1.64626 0.00000 0.00000 0.01245 0.01244 -1.63382 D68 2.58079 0.00000 0.00000 0.01383 0.01383 2.59462 D69 -0.39213 -0.00001 0.00000 -0.00883 -0.00882 -0.40095 D70 -0.90170 0.00000 0.00000 -0.00853 -0.00855 -0.91025 D71 0.42777 0.00002 0.00000 0.00449 0.00449 0.43226 D72 -1.88438 -0.00001 0.00000 -0.00559 -0.00558 -1.88996 D73 2.17898 0.00000 0.00000 -0.00418 -0.00418 2.17480 D74 0.15630 -0.00001 0.00000 -0.00457 -0.00455 0.15175 D75 1.89329 0.00000 0.00000 -0.00573 -0.00573 1.88755 D76 -2.17224 0.00000 0.00000 -0.00446 -0.00445 -2.17669 D77 -0.14934 0.00001 0.00000 -0.00424 -0.00425 -0.15359 D78 1.88876 0.00000 0.00000 0.00380 0.00380 1.89256 D79 -2.76694 -0.00001 0.00000 -0.01463 -0.01456 -2.78150 D80 -0.10600 0.00002 0.00000 0.01193 0.01192 -0.09408 D81 -1.89394 -0.00001 0.00000 0.00070 0.00077 -1.89317 D82 0.08719 0.00001 0.00000 0.01179 0.01175 0.09895 D83 2.79013 -0.00002 0.00000 -0.02092 -0.02093 2.76921 D84 -1.44525 -0.00004 0.00000 0.00293 0.00297 -1.44228 D85 -2.51390 -0.00003 0.00000 0.00592 0.00586 -2.50804 D86 2.31744 -0.00005 0.00000 -0.02867 -0.02875 2.28868 D87 1.24879 -0.00004 0.00000 -0.02568 -0.02586 1.22292 D88 0.00633 0.00002 0.00000 -0.00406 -0.00402 0.00231 D89 -1.90990 -0.00004 0.00000 -0.01300 -0.01294 -1.92284 D90 1.79224 0.00000 0.00000 0.02762 0.02751 1.81975 D91 1.92802 0.00004 0.00000 -0.00593 -0.00591 1.92211 D92 0.01179 -0.00002 0.00000 -0.01487 -0.01484 -0.00305 D93 -2.56926 0.00001 0.00000 0.02575 0.02561 -2.54365 D94 -1.82397 0.00004 0.00000 0.02523 0.02533 -1.79864 D95 2.54299 -0.00002 0.00000 0.01629 0.01640 2.55939 D96 -0.03807 0.00002 0.00000 0.05691 0.05686 0.01879 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.031906 0.001800 NO RMS Displacement 0.008482 0.001200 NO Predicted change in Energy=-1.554823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609545 -0.743625 1.426146 2 6 0 -0.585508 0.662940 1.476862 3 6 0 -0.969410 1.363954 0.341890 4 6 0 -1.010437 -1.347080 0.241424 5 1 0 -0.155998 -1.326149 2.222606 6 1 0 -0.111518 1.170557 2.311869 7 1 0 -0.793806 2.436594 0.275085 8 1 0 -0.876008 -2.419086 0.102057 9 6 0 -2.093608 -0.713670 -0.598985 10 1 0 -2.038037 -1.059938 -1.647511 11 1 0 -3.071590 -1.080422 -0.219518 12 6 0 -2.072393 0.827621 -0.538918 13 1 0 -3.038824 1.189434 -0.126121 14 1 0 -2.011759 1.254115 -1.557058 15 6 0 2.406908 -0.055914 0.319333 16 1 0 2.244162 -0.087773 1.404595 17 1 0 3.451221 -0.063760 -0.016938 18 8 0 1.771097 1.137815 -0.211898 19 8 0 1.729496 -1.188699 -0.287481 20 6 0 0.634773 0.716958 -0.934831 21 1 0 0.315516 1.461303 -1.638355 22 6 0 0.607475 -0.681564 -0.978822 23 1 0 0.272790 -1.364473 -1.736306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407685 0.000000 3 C 2.397291 1.388151 0.000000 4 C 1.388682 2.397302 2.713205 0.000000 5 H 1.085995 2.167276 3.381624 2.157680 0.000000 6 H 2.167171 1.086083 2.157359 3.381315 2.498696 7 H 3.387136 2.152558 1.088970 3.790020 4.284608 8 H 2.152065 3.387236 3.791785 1.089354 2.491917 9 C 2.510876 2.911798 2.542752 1.510217 3.477188 10 H 3.404117 3.852254 3.312844 2.169445 4.311698 11 H 2.980488 3.478164 3.272509 2.128833 3.811171 12 C 2.910363 2.510243 1.509983 2.542835 3.992155 13 H 3.470972 2.977500 2.128841 3.268539 4.489471 14 H 3.854435 3.404167 2.169000 3.317137 4.938366 15 C 3.285874 3.288036 3.662793 3.653960 3.435758 16 H 2.928182 2.928451 3.682920 3.678482 2.821965 17 H 4.362857 4.365170 4.659302 4.649736 4.429583 18 O 3.448255 2.937857 2.805031 3.757278 3.963789 19 O 2.933550 3.449741 3.767789 2.795005 3.142374 20 C 3.042342 2.703381 2.149889 2.889730 3.843047 21 H 3.886979 3.339731 2.362600 3.630253 4.785314 22 C 2.696082 3.043236 2.900860 2.132967 3.353732 23 H 3.341417 3.895065 3.647777 2.357624 3.982249 6 7 8 9 10 6 H 0.000000 7 H 2.493362 0.000000 8 H 4.284069 4.859458 0.000000 9 C 3.994003 3.518189 2.209628 0.000000 10 H 4.935917 4.179740 2.501717 1.105620 0.000000 11 H 4.498539 4.219282 2.591527 1.111284 1.762900 12 C 3.477013 2.210471 3.518990 1.542607 2.189301 13 H 3.809628 2.599323 4.213224 2.176887 2.894111 14 H 4.311205 2.497682 4.187481 2.190155 2.315969 15 C 3.437572 4.056984 4.050843 4.640107 4.963273 16 H 2.820597 4.108220 4.106956 4.818955 5.347681 17 H 4.431702 4.935311 4.928146 5.613046 5.812322 18 O 3.148763 2.915940 4.444916 4.302764 4.626080 19 O 3.963841 4.452671 2.907618 3.865076 4.007564 20 C 3.362107 2.542024 3.632130 3.098960 3.287733 21 H 3.983862 2.417238 4.416581 3.408031 3.449051 22 C 3.843949 3.641261 2.527450 2.727848 2.754823 23 H 4.791846 4.430738 2.410710 2.704974 2.332499 11 12 13 14 15 11 H 0.000000 12 C 2.177393 0.000000 13 H 2.272013 1.111440 0.000000 14 H 2.891767 1.105523 1.762562 0.000000 15 C 5.599457 4.645575 5.604044 4.976106 0.000000 16 H 5.646266 4.821601 5.646617 5.355830 1.097860 17 H 6.604672 5.619371 6.610831 5.826912 1.097145 18 O 5.326561 3.869829 4.810962 4.016589 1.453083 19 O 4.802787 4.310814 5.330893 4.645014 1.452691 20 C 4.180834 2.738200 3.791115 2.771251 2.304500 21 H 4.466089 2.704149 3.689493 2.337893 3.241668 22 C 3.777717 3.106903 4.186075 3.307808 2.305342 23 H 3.683234 3.426207 4.481286 3.479698 3.239203 16 17 18 19 20 16 H 0.000000 17 H 1.865026 0.000000 18 O 2.083004 2.074755 0.000000 19 O 2.083276 2.074371 2.328113 0.000000 20 C 2.951380 3.063401 1.411024 2.291071 0.000000 21 H 3.921589 3.845446 2.063527 3.293435 1.072810 22 C 2.951611 3.064929 2.291797 1.412115 1.399480 23 H 3.921929 3.840638 3.290926 2.062034 2.259590 21 22 23 21 H 0.000000 22 C 2.260997 0.000000 23 H 2.827797 1.073388 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599238 -0.696649 1.454578 2 6 0 -0.603662 0.711018 1.448945 3 6 0 -0.998203 1.358142 0.285961 4 6 0 -0.984366 -1.355016 0.294118 5 1 0 -0.136440 -1.237540 2.274725 6 1 0 -0.142478 1.261126 2.263970 7 1 0 -0.844021 2.430582 0.176612 8 1 0 -0.827976 -2.428802 0.198112 9 6 0 -2.077551 -0.777784 -0.573353 10 1 0 -2.011893 -1.164539 -1.607038 11 1 0 -3.049083 -1.148762 -0.181625 12 6 0 -2.087535 0.764790 -0.575048 13 1 0 -3.062279 1.123211 -0.179185 14 1 0 -2.032457 1.151338 -1.609325 15 6 0 2.406056 0.007092 0.327667 16 1 0 2.240745 0.015402 1.412977 17 1 0 3.451314 0.006920 -0.005745 18 8 0 1.747941 1.165501 -0.252352 19 8 0 1.753391 -1.162539 -0.234742 20 6 0 0.622479 0.693152 -0.960314 21 1 0 0.290409 1.402138 -1.693792 22 6 0 0.623461 -0.706276 -0.948289 23 1 0 0.304849 -1.425581 -1.678528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547638 1.0804456 0.9932028 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 382.1027070910 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\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010266 0.000082 -0.004436 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614861427806E-02 A.U. after 16 cycles NFock= 15 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 0.000172658 0.000193320 0.000370165 2 6 0.000043631 -0.000013181 0.000135243 3 6 0.000292514 -0.000190939 -0.000363905 4 6 0.000253975 -0.000140996 -0.000427941 5 1 -0.000036089 0.000000195 0.000021748 6 1 -0.000005806 -0.000004215 0.000014410 7 1 -0.000086688 0.000012269 0.000040232 8 1 -0.000017434 -0.000064071 0.000020188 9 6 -0.000082187 0.000080605 -0.000026583 10 1 0.000028100 0.000003337 -0.000007985 11 1 -0.000025607 -0.000012223 -0.000036112 12 6 0.000067070 0.000083820 0.000117290 13 1 0.000031718 0.000080379 -0.000009403 14 1 0.000087576 -0.000103523 -0.000060579 15 6 -0.000033533 -0.000052718 0.000090178 16 1 0.000007602 -0.000007832 0.000020130 17 1 0.000001400 0.000007186 -0.000010008 18 8 -0.000190236 0.000099212 -0.000070015 19 8 0.000025223 -0.000124109 0.000110918 20 6 -0.000289318 0.000313595 0.000212810 21 1 -0.000038054 0.000074439 -0.000029772 22 6 -0.000015923 -0.000194139 -0.000029208 23 1 -0.000190592 -0.000040412 -0.000081799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427941 RMS 0.000134334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412831 RMS 0.000061306 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07157 0.00092 0.00184 0.00274 0.00500 Eigenvalues --- 0.00764 0.00919 0.01003 0.01243 0.01370 Eigenvalues --- 0.01529 0.01714 0.01870 0.02185 0.02303 Eigenvalues --- 0.02367 0.02570 0.02689 0.02935 0.03074 Eigenvalues --- 0.03375 0.03981 0.04348 0.04798 0.05120 Eigenvalues --- 0.05203 0.05671 0.06239 0.06797 0.06926 Eigenvalues --- 0.07151 0.07819 0.08523 0.08896 0.09949 Eigenvalues --- 0.10186 0.10376 0.10481 0.12674 0.18991 Eigenvalues --- 0.21207 0.22225 0.22762 0.23884 0.24050 Eigenvalues --- 0.24666 0.25111 0.25169 0.26300 0.26767 Eigenvalues --- 0.26895 0.27498 0.28101 0.28565 0.30749 Eigenvalues --- 0.32276 0.32414 0.35636 0.36597 0.42100 Eigenvalues --- 0.54838 0.55183 0.61487 Eigenvectors required to have negative eigenvalues: R12 R8 D95 D93 D90 1 -0.58038 -0.44101 -0.18166 0.17119 0.15093 A49 D79 D94 D83 R9 1 -0.15055 0.14448 -0.14384 -0.13177 -0.12901 RFO step: Lambda0=2.052040486D-06 Lambda=-1.19997805D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00359234 RMS(Int)= 0.00001292 Iteration 2 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66014 -0.00002 0.00000 0.00055 0.00055 2.66069 R2 2.62423 0.00041 0.00000 -0.00065 -0.00065 2.62358 R3 2.05223 0.00000 0.00000 0.00003 0.00003 2.05227 R4 2.62323 0.00017 0.00000 0.00037 0.00037 2.62359 R5 2.05240 0.00001 0.00000 -0.00014 -0.00014 2.05226 R6 2.05786 0.00000 0.00000 0.00043 0.00043 2.05829 R7 2.85345 -0.00006 0.00000 0.00023 0.00022 2.85367 R8 4.06270 -0.00022 0.00000 -0.01280 -0.01281 4.04990 R9 4.46467 -0.00005 0.00000 -0.00158 -0.00158 4.46309 R10 2.05858 0.00006 0.00000 -0.00022 -0.00022 2.05836 R11 2.85390 0.00010 0.00000 -0.00032 -0.00032 2.85358 R12 4.03072 -0.00031 0.00000 0.01554 0.01554 4.04627 R13 4.56792 -0.00002 0.00000 0.00016 0.00017 4.56808 R14 2.08932 0.00001 0.00000 0.00014 0.00014 2.08945 R15 2.10002 0.00001 0.00000 0.00002 0.00002 2.10004 R16 2.91510 0.00002 0.00000 -0.00010 -0.00009 2.91501 R17 2.10032 0.00000 0.00000 -0.00024 -0.00024 2.10008 R18 2.08914 0.00001 0.00000 0.00021 0.00021 2.08935 R19 4.41798 -0.00013 0.00000 -0.01273 -0.01272 4.40526 R20 2.07465 0.00002 0.00000 0.00000 0.00000 2.07466 R21 2.07330 0.00000 0.00000 0.00000 0.00000 2.07331 R22 2.74593 0.00015 0.00000 0.00003 0.00002 2.74595 R23 2.74519 0.00006 0.00000 0.00075 0.00075 2.74594 R24 2.66645 -0.00016 0.00000 0.00075 0.00075 2.66720 R25 2.66851 0.00007 0.00000 -0.00127 -0.00126 2.66725 R26 2.02732 0.00001 0.00000 0.00083 0.00083 2.02814 R27 2.64463 0.00021 0.00000 -0.00020 -0.00021 2.64443 R28 2.02841 0.00014 0.00000 -0.00022 -0.00022 2.02819 A1 2.05994 -0.00006 0.00000 0.00032 0.00032 2.06027 A2 2.09719 0.00003 0.00000 -0.00023 -0.00023 2.09696 A3 2.10965 0.00004 0.00000 0.00023 0.00023 2.10987 A4 2.06056 0.00001 0.00000 -0.00029 -0.00029 2.06027 A5 2.09689 -0.00001 0.00000 0.00014 0.00014 2.09703 A6 2.10979 0.00001 0.00000 0.00015 0.00015 2.10993 A7 2.09785 -0.00002 0.00000 -0.00127 -0.00128 2.09657 A8 2.09391 0.00004 0.00000 0.00045 0.00045 2.09435 A9 1.69835 0.00003 0.00000 0.00375 0.00376 1.70211 A10 2.15999 0.00004 0.00000 0.00401 0.00401 2.16401 A11 2.01736 -0.00004 0.00000 -0.00122 -0.00123 2.01614 A12 1.71093 0.00004 0.00000 0.00190 0.00190 1.71283 A13 1.66267 -0.00003 0.00000 -0.00072 -0.00073 1.66194 A14 1.49370 -0.00003 0.00000 -0.00038 -0.00039 1.49332 A15 2.09573 0.00001 0.00000 0.00066 0.00066 2.09639 A16 2.09387 -0.00003 0.00000 0.00060 0.00059 2.09446 A17 1.70470 0.00002 0.00000 -0.00190 -0.00189 1.70281 A18 2.01535 0.00002 0.00000 0.00066 0.00066 2.01601 A19 1.71151 0.00002 0.00000 0.00071 0.00071 1.71222 A20 1.66576 -0.00004 0.00000 -0.00342 -0.00342 1.66233 A21 1.93943 -0.00001 0.00000 -0.00037 -0.00037 1.93906 A22 1.87838 0.00001 0.00000 0.00027 0.00027 1.87865 A23 1.96874 0.00001 0.00000 0.00012 0.00012 1.96887 A24 1.83870 0.00000 0.00000 -0.00019 -0.00019 1.83851 A25 1.92747 0.00000 0.00000 -0.00035 -0.00035 1.92712 A26 1.90557 0.00000 0.00000 0.00053 0.00053 1.90609 A27 1.96888 0.00003 0.00000 0.00012 0.00012 1.96899 A28 1.87851 -0.00003 0.00000 0.00013 0.00014 1.87864 A29 1.93920 0.00004 0.00000 -0.00009 -0.00011 1.93909 A30 1.90473 0.00002 0.00000 0.00116 0.00115 1.90588 A31 1.92874 -0.00005 0.00000 -0.00148 -0.00146 1.92728 A32 1.83812 -0.00001 0.00000 0.00026 0.00026 1.83838 A33 1.69190 -0.00001 0.00000 0.00523 0.00522 1.69712 A34 2.03071 0.00000 0.00000 0.00007 0.00007 2.03078 A35 1.89692 0.00000 0.00000 0.00049 0.00049 1.89741 A36 1.89776 0.00000 0.00000 -0.00034 -0.00034 1.89742 A37 1.88632 -0.00003 0.00000 -0.00020 -0.00020 1.88612 A38 1.88626 -0.00003 0.00000 -0.00015 -0.00015 1.88611 A39 1.85860 0.00007 0.00000 0.00013 0.00012 1.85873 A40 1.86989 -0.00002 0.00000 -0.00017 -0.00017 1.86972 A41 1.87023 -0.00009 0.00000 -0.00052 -0.00051 1.86972 A42 1.77919 -0.00008 0.00000 -0.00110 -0.00110 1.77808 A43 1.88058 -0.00001 0.00000 0.00172 0.00172 1.88230 A44 1.94840 -0.00002 0.00000 -0.00092 -0.00092 1.94748 A45 1.90697 0.00003 0.00000 -0.00075 -0.00075 1.90622 A46 2.30088 -0.00001 0.00000 -0.00177 -0.00180 2.29909 A47 0.95918 0.00002 0.00000 0.00171 0.00170 0.96089 A48 1.10559 0.00001 0.00000 0.00275 0.00275 1.10834 A49 1.46803 -0.00006 0.00000 -0.00443 -0.00443 1.46359 A50 1.78436 -0.00007 0.00000 -0.00644 -0.00645 1.77791 A51 1.78295 -0.00011 0.00000 -0.00512 -0.00511 1.77784 A52 1.88453 0.00003 0.00000 -0.00173 -0.00174 1.88279 A53 1.53949 0.00000 0.00000 -0.00497 -0.00496 1.53453 A54 1.90498 0.00001 0.00000 0.00124 0.00123 1.90620 A55 1.94417 0.00006 0.00000 0.00330 0.00326 1.94743 A56 2.29702 -0.00004 0.00000 0.00198 0.00195 2.29897 D1 0.00481 0.00000 0.00000 -0.00442 -0.00442 0.00039 D2 -2.94757 -0.00001 0.00000 -0.00439 -0.00439 -2.95196 D3 2.95446 0.00002 0.00000 -0.00250 -0.00250 2.95197 D4 0.00208 0.00001 0.00000 -0.00247 -0.00247 -0.00039 D5 2.95286 0.00002 0.00000 -0.00190 -0.00190 2.95096 D6 -0.62194 0.00002 0.00000 0.00332 0.00332 -0.61862 D7 1.13810 -0.00002 0.00000 -0.00174 -0.00174 1.13636 D8 0.00464 0.00000 0.00000 -0.00378 -0.00378 0.00086 D9 2.71302 0.00000 0.00000 0.00143 0.00144 2.71446 D10 -1.81012 -0.00004 0.00000 -0.00362 -0.00362 -1.81374 D11 -2.94601 -0.00004 0.00000 -0.00482 -0.00482 -2.95083 D12 0.61718 0.00001 0.00000 0.00100 0.00100 0.61818 D13 -1.13535 0.00002 0.00000 -0.00054 -0.00054 -1.13590 D14 -1.23588 -0.00002 0.00000 -0.00202 -0.00203 -1.23790 D15 0.00491 -0.00003 0.00000 -0.00485 -0.00484 0.00007 D16 -2.71508 0.00002 0.00000 0.00098 0.00097 -2.71411 D17 1.81557 0.00003 0.00000 -0.00057 -0.00057 1.81500 D18 1.71505 -0.00001 0.00000 -0.00205 -0.00205 1.71299 D19 -0.59213 -0.00003 0.00000 0.00345 0.00345 -0.58868 D20 1.51006 0.00000 0.00000 0.00505 0.00505 1.51511 D21 -2.76911 -0.00001 0.00000 0.00539 0.00538 -2.76373 D22 2.95242 0.00002 0.00000 0.00905 0.00905 2.96147 D23 -1.22857 0.00005 0.00000 0.01065 0.01065 -1.21793 D24 0.77544 0.00004 0.00000 0.01099 0.01098 0.78641 D25 1.18064 0.00000 0.00000 0.00751 0.00752 1.18816 D26 -3.00035 0.00003 0.00000 0.00911 0.00912 -2.99124 D27 -0.99634 0.00002 0.00000 0.00945 0.00945 -0.98690 D28 1.62072 0.00001 0.00000 0.00817 0.00817 1.62889 D29 -2.56027 0.00004 0.00000 0.00977 0.00977 -2.55050 D30 -0.55626 0.00003 0.00000 0.01011 0.01010 -0.54616 D31 -1.00856 0.00005 0.00000 0.00216 0.00216 -1.00640 D32 0.99756 0.00004 0.00000 0.00148 0.00148 0.99905 D33 1.12110 0.00004 0.00000 0.00223 0.00223 1.12333 D34 3.12722 0.00003 0.00000 0.00155 0.00155 3.12877 D35 -3.12342 0.00001 0.00000 0.00116 0.00115 -3.12226 D36 -1.11730 0.00000 0.00000 0.00048 0.00048 -1.11682 D37 2.44291 0.00003 0.00000 -0.00261 -0.00262 2.44029 D38 0.28849 -0.00001 0.00000 -0.00429 -0.00430 0.28419 D39 2.76228 -0.00001 0.00000 0.00067 0.00067 2.76295 D40 -1.51616 -0.00001 0.00000 0.00041 0.00041 -1.51575 D41 0.58690 0.00000 0.00000 0.00133 0.00133 0.58823 D42 -0.79342 -0.00001 0.00000 0.00566 0.00566 -0.78776 D43 1.21132 -0.00001 0.00000 0.00540 0.00540 1.21672 D44 -2.96880 -0.00001 0.00000 0.00632 0.00632 -2.96248 D45 0.98019 0.00000 0.00000 0.00486 0.00486 0.98504 D46 2.98493 -0.00001 0.00000 0.00460 0.00459 2.98952 D47 -1.19519 0.00000 0.00000 0.00552 0.00551 -1.18968 D48 1.00534 -0.00001 0.00000 0.00078 0.00077 1.00611 D49 -1.00180 0.00001 0.00000 0.00241 0.00240 -0.99939 D50 2.95144 0.00004 0.00000 0.00280 0.00280 2.95424 D51 -1.12383 -0.00003 0.00000 0.00039 0.00039 -1.12345 D52 -3.13097 0.00000 0.00000 0.00202 0.00202 -3.12895 D53 0.82227 0.00003 0.00000 0.00241 0.00241 0.82468 D54 3.12201 -0.00005 0.00000 0.00029 0.00029 3.12230 D55 1.11488 -0.00002 0.00000 0.00193 0.00192 1.11680 D56 -1.21507 0.00001 0.00000 0.00231 0.00232 -1.21276 D57 0.00458 -0.00001 0.00000 -0.00416 -0.00416 0.00041 D58 -2.08253 0.00000 0.00000 -0.00519 -0.00519 -2.08772 D59 2.18726 0.00002 0.00000 -0.00534 -0.00535 2.18191 D60 -2.17732 0.00000 0.00000 -0.00350 -0.00349 -2.18082 D61 2.01875 0.00001 0.00000 -0.00452 -0.00452 2.01423 D62 0.00536 0.00003 0.00000 -0.00467 -0.00468 0.00068 D63 2.09201 0.00001 0.00000 -0.00338 -0.00338 2.08863 D64 0.00490 0.00001 0.00000 -0.00441 -0.00441 0.00049 D65 -2.00850 0.00004 0.00000 -0.00456 -0.00457 -2.01306 D66 0.56562 -0.00002 0.00000 -0.00833 -0.00835 0.55726 D67 -1.63382 -0.00005 0.00000 -0.00732 -0.00733 -1.64115 D68 2.59462 -0.00005 0.00000 -0.00808 -0.00810 2.58652 D69 -0.40095 0.00003 0.00000 0.00588 0.00589 -0.39507 D70 -0.91025 0.00003 0.00000 0.00678 0.00679 -0.90345 D71 0.43226 0.00001 0.00000 0.00618 0.00617 0.43843 D72 -1.88996 0.00000 0.00000 0.00153 0.00153 -1.88842 D73 2.17480 0.00002 0.00000 0.00124 0.00124 2.17605 D74 0.15175 0.00003 0.00000 0.00145 0.00145 0.15320 D75 1.88755 0.00002 0.00000 0.00099 0.00099 1.88855 D76 -2.17669 0.00000 0.00000 0.00076 0.00076 -2.17593 D77 -0.15359 -0.00001 0.00000 0.00052 0.00052 -0.15307 D78 1.89256 -0.00006 0.00000 -0.00177 -0.00177 1.89078 D79 -2.78150 -0.00002 0.00000 0.00323 0.00323 -2.77826 D80 -0.09408 -0.00002 0.00000 -0.00290 -0.00290 -0.09698 D81 -1.89317 0.00001 0.00000 0.00161 0.00161 -1.89156 D82 0.09895 0.00000 0.00000 -0.00231 -0.00231 0.09663 D83 2.76921 0.00004 0.00000 0.00836 0.00837 2.77758 D84 -1.44228 0.00004 0.00000 -0.00138 -0.00137 -1.44366 D85 -2.50804 0.00003 0.00000 -0.00445 -0.00446 -2.51250 D86 2.28868 0.00004 0.00000 0.00613 0.00612 2.29481 D87 1.22292 0.00002 0.00000 0.00306 0.00304 1.22596 D88 0.00231 -0.00001 0.00000 -0.00216 -0.00215 0.00016 D89 -1.92284 0.00010 0.00000 0.00404 0.00405 -1.91879 D90 1.81975 0.00001 0.00000 -0.00999 -0.01000 1.80975 D91 1.92211 -0.00009 0.00000 -0.00294 -0.00294 1.91917 D92 -0.00305 0.00001 0.00000 0.00326 0.00326 0.00022 D93 -2.54365 -0.00008 0.00000 -0.01077 -0.01078 -2.55443 D94 -1.79864 -0.00010 0.00000 -0.01035 -0.01034 -1.80898 D95 2.55939 0.00001 0.00000 -0.00415 -0.00414 2.55525 D96 0.01879 -0.00008 0.00000 -0.01818 -0.01818 0.00061 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.017315 0.001800 NO RMS Displacement 0.003593 0.001200 NO Predicted change in Energy=-4.993794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607869 -0.745522 1.427022 2 6 0 -0.583523 0.661355 1.477093 3 6 0 -0.965679 1.361665 0.340858 4 6 0 -1.012141 -1.349679 0.244213 5 1 0 -0.153546 -1.327571 2.223409 6 1 0 -0.110677 1.169351 2.312418 7 1 0 -0.793249 2.435206 0.276591 8 1 0 -0.876822 -2.421327 0.103882 9 6 0 -2.094576 -0.715347 -0.596148 10 1 0 -2.041229 -1.064732 -1.643831 11 1 0 -3.073205 -1.078318 -0.214691 12 6 0 -2.068353 0.826000 -0.540940 13 1 0 -3.034449 1.193558 -0.132803 14 1 0 -2.002597 1.247565 -1.560936 15 6 0 2.403679 -0.054742 0.320001 16 1 0 2.238796 -0.089721 1.404846 17 1 0 3.448627 -0.061609 -0.014310 18 8 0 1.768896 1.140207 -0.209747 19 8 0 1.727614 -1.186556 -0.291062 20 6 0 0.632822 0.720765 -0.934671 21 1 0 0.316981 1.465961 -1.639503 22 6 0 0.608092 -0.677529 -0.983696 23 1 0 0.267404 -1.359844 -1.738873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407978 0.000000 3 C 2.397502 1.388346 0.000000 4 C 1.388337 2.397491 2.713463 0.000000 5 H 1.086013 2.167417 3.381649 2.157521 0.000000 6 H 2.167456 1.086007 2.157559 3.381660 2.498876 7 H 3.387460 2.152147 1.089199 3.791347 4.284602 8 H 2.152059 3.387427 3.791448 1.089235 2.492353 9 C 2.510862 2.911515 2.542905 1.510049 3.477401 10 H 3.403903 3.852850 3.314091 2.169084 4.311378 11 H 2.980580 3.476652 3.271669 2.128899 3.811938 12 C 2.911283 2.510834 1.510098 2.542759 3.993242 13 H 3.475827 2.980276 2.128950 3.271073 4.495268 14 H 3.852993 3.403973 2.169110 3.314398 4.936758 15 C 3.282086 3.282533 3.655025 3.653824 3.432558 16 H 2.921313 2.921441 3.675221 3.674665 2.815248 17 H 4.358938 4.359494 4.651661 4.650206 4.425573 18 O 3.447318 2.934042 2.798233 3.760290 3.963075 19 O 2.932713 3.447100 3.761193 2.796317 3.143440 20 C 3.044160 2.701783 2.143113 2.895239 3.845455 21 H 3.892246 3.342374 2.361763 3.639062 4.790335 22 C 2.700879 3.044345 2.896465 2.141191 3.359788 23 H 3.341615 3.892526 3.640383 2.360078 3.984711 6 7 8 9 10 6 H 0.000000 7 H 2.492566 0.000000 8 H 4.284574 4.860321 0.000000 9 C 3.993457 3.518681 2.209826 0.000000 10 H 4.936605 4.182708 2.500139 1.105692 0.000000 11 H 4.496095 4.217157 2.594082 1.111294 1.762839 12 C 3.477361 2.209930 3.518618 1.542559 2.189058 13 H 3.811579 2.594663 4.216487 2.177607 2.893021 14 H 4.311421 2.499904 4.183270 2.189132 2.314105 15 C 3.433673 4.052415 4.050817 4.637890 4.963257 16 H 2.815844 4.103841 4.103166 4.813886 5.344502 17 H 4.426915 4.930742 4.928666 5.611863 5.813787 18 O 3.145626 2.911723 4.447776 4.303347 4.629838 19 O 3.963297 4.449060 2.909249 3.863191 4.006120 20 C 3.361192 2.537744 3.637356 3.100922 3.292637 21 H 3.986045 2.417326 4.424428 3.415011 3.459130 22 C 3.846032 3.638845 2.535474 2.730574 2.757644 23 H 4.790901 4.426001 2.414901 2.701878 2.329358 11 12 13 14 15 11 H 0.000000 12 C 2.177750 0.000000 13 H 2.273681 1.111313 0.000000 14 H 2.892803 1.105637 1.762726 0.000000 15 C 5.597308 4.638533 5.597903 4.964795 0.000000 16 H 5.640708 4.814163 5.640770 5.345429 1.097861 17 H 6.603646 5.612688 6.604526 5.815654 1.097146 18 O 5.326145 3.864310 4.804258 4.007667 1.453095 19 O 4.802646 4.303741 5.326090 4.631630 1.453088 20 C 4.182070 2.731748 3.783571 2.759558 2.304679 21 H 4.471779 2.703000 3.684621 2.331161 3.241373 22 C 3.782056 3.101611 4.182474 3.294675 2.304696 23 H 3.682670 3.415951 4.472311 3.461668 3.241284 16 17 18 19 20 16 H 0.000000 17 H 1.865070 0.000000 18 O 2.083373 2.074622 0.000000 19 O 2.083377 2.074604 2.328549 0.000000 20 C 2.951166 3.063973 1.411421 2.291435 0.000000 21 H 3.921936 3.844728 2.063583 3.293027 1.073248 22 C 2.951246 3.063937 2.291425 1.411447 1.399371 23 H 3.922062 3.844439 3.292865 2.063589 2.260355 21 22 23 21 H 0.000000 22 C 2.260393 0.000000 23 H 2.827987 1.073273 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599363 -0.703281 1.452679 2 6 0 -0.599969 0.704697 1.452277 3 6 0 -0.990979 1.356944 0.290731 4 6 0 -0.989353 -1.356519 0.291357 5 1 0 -0.137256 -1.248266 2.270526 6 1 0 -0.138674 1.250610 2.269955 7 1 0 -0.837305 2.430379 0.188383 8 1 0 -0.834743 -2.429942 0.189906 9 6 0 -2.080259 -0.772002 -0.573808 10 1 0 -2.017601 -1.157718 -1.608145 11 1 0 -3.053485 -1.138353 -0.181901 12 6 0 -2.081375 0.770556 -0.573897 13 1 0 -3.055027 1.135328 -0.181520 14 1 0 -2.019982 1.156386 -1.608208 15 6 0 2.402868 0.000637 0.328757 16 1 0 2.235355 0.001651 1.413763 17 1 0 3.448779 0.000311 -0.002601 18 8 0 1.748723 1.164391 -0.245053 19 8 0 1.748704 -1.164158 -0.242896 20 6 0 0.622411 0.699164 -0.957159 21 1 0 0.295613 1.412901 -1.689035 22 6 0 0.622479 -0.700207 -0.956021 23 1 0 0.296151 -1.415085 -1.687030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530480 1.0818148 0.9946741 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 382.1568666217 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\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002358 -0.000088 0.001052 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615331796570E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 0.000032188 0.000075897 0.000053683 2 6 -0.000030844 -0.000024691 -0.000019117 3 6 0.000005346 -0.000047723 -0.000047542 4 6 0.000010119 -0.000038019 -0.000070631 5 1 -0.000002903 0.000001138 0.000004356 6 1 0.000019685 -0.000004650 -0.000007517 7 1 0.000023252 -0.000012906 -0.000029008 8 1 0.000002690 -0.000009161 -0.000007624 9 6 -0.000042359 0.000015414 -0.000018679 10 1 0.000004077 -0.000002295 0.000001513 11 1 -0.000007835 0.000008492 -0.000005263 12 6 -0.000018023 0.000015602 0.000022207 13 1 0.000001027 0.000007004 0.000002490 14 1 0.000023785 -0.000001592 -0.000018960 15 6 0.000012619 -0.000003000 -0.000011890 16 1 0.000004754 -0.000001160 -0.000002420 17 1 -0.000001024 0.000002792 -0.000002782 18 8 -0.000002936 -0.000011567 0.000002376 19 8 0.000064748 0.000009664 -0.000003771 20 6 0.000008175 0.000039925 0.000015386 21 1 -0.000050829 0.000017075 0.000079198 22 6 -0.000036767 -0.000020558 0.000035062 23 1 -0.000018945 -0.000015681 0.000028932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079198 RMS 0.000026867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058803 RMS 0.000012929 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07178 0.00084 0.00145 0.00274 0.00500 Eigenvalues --- 0.00762 0.00919 0.01015 0.01224 0.01368 Eigenvalues --- 0.01531 0.01712 0.01870 0.02186 0.02307 Eigenvalues --- 0.02374 0.02603 0.02692 0.02953 0.03075 Eigenvalues --- 0.03380 0.03983 0.04341 0.04800 0.05120 Eigenvalues --- 0.05201 0.05671 0.06234 0.06798 0.06926 Eigenvalues --- 0.07151 0.07819 0.08523 0.08896 0.09950 Eigenvalues --- 0.10187 0.10376 0.10481 0.12674 0.18992 Eigenvalues --- 0.21204 0.22228 0.22763 0.23884 0.24049 Eigenvalues --- 0.24666 0.25111 0.25169 0.26300 0.26769 Eigenvalues --- 0.26895 0.27498 0.28101 0.28566 0.30750 Eigenvalues --- 0.32274 0.32416 0.35638 0.36612 0.42100 Eigenvalues --- 0.54840 0.55184 0.61507 Eigenvectors required to have negative eigenvalues: R12 R8 D95 D93 D90 1 -0.57823 -0.44149 -0.18277 0.17173 0.15126 A49 D94 D79 D83 R9 1 -0.15076 -0.14551 0.14546 -0.13185 -0.12808 RFO step: Lambda0=9.341923506D-09 Lambda=-1.02008502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121553 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66069 -0.00005 0.00000 -0.00001 -0.00001 2.66068 R2 2.62358 0.00006 0.00000 -0.00023 -0.00023 2.62335 R3 2.05227 0.00000 0.00000 0.00004 0.00004 2.05230 R4 2.62359 -0.00002 0.00000 0.00011 0.00011 2.62370 R5 2.05226 0.00000 0.00000 -0.00001 -0.00001 2.05225 R6 2.05829 0.00000 0.00000 0.00015 0.00015 2.05844 R7 2.85367 0.00000 0.00000 0.00015 0.00015 2.85382 R8 4.04990 -0.00001 0.00000 -0.00464 -0.00464 4.04525 R9 4.46309 -0.00003 0.00000 -0.00412 -0.00412 4.45897 R10 2.05836 0.00001 0.00000 -0.00009 -0.00009 2.05827 R11 2.85358 0.00005 0.00000 0.00001 0.00001 2.85359 R12 4.04627 -0.00002 0.00000 0.00437 0.00437 4.05063 R13 4.56808 -0.00004 0.00000 -0.00526 -0.00526 4.56283 R14 2.08945 0.00000 0.00000 -0.00003 -0.00003 2.08943 R15 2.10004 0.00000 0.00000 0.00003 0.00003 2.10007 R16 2.91501 0.00000 0.00000 0.00001 0.00001 2.91503 R17 2.10008 0.00000 0.00000 -0.00007 -0.00007 2.10001 R18 2.08935 0.00001 0.00000 0.00011 0.00011 2.08946 R19 4.40526 -0.00002 0.00000 -0.00325 -0.00325 4.40201 R20 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 R21 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 R22 2.74595 0.00000 0.00000 -0.00021 -0.00021 2.74574 R23 2.74594 -0.00001 0.00000 0.00005 0.00005 2.74598 R24 2.66720 0.00000 0.00000 0.00038 0.00038 2.66757 R25 2.66725 0.00005 0.00000 -0.00020 -0.00020 2.66705 R26 2.02814 0.00000 0.00000 0.00013 0.00013 2.02827 R27 2.64443 0.00003 0.00000 -0.00009 -0.00009 2.64434 R28 2.02819 0.00000 0.00000 -0.00020 -0.00020 2.02799 A1 2.06027 -0.00001 0.00000 0.00000 0.00000 2.06027 A2 2.09696 0.00000 0.00000 -0.00006 -0.00006 2.09690 A3 2.10987 0.00000 0.00000 0.00009 0.00008 2.10996 A4 2.06027 0.00002 0.00000 -0.00008 -0.00008 2.06019 A5 2.09703 -0.00001 0.00000 -0.00004 -0.00004 2.09699 A6 2.10993 -0.00001 0.00000 -0.00002 -0.00002 2.10991 A7 2.09657 0.00000 0.00000 -0.00022 -0.00022 2.09635 A8 2.09435 0.00001 0.00000 -0.00003 -0.00004 2.09432 A9 1.70211 -0.00001 0.00000 0.00073 0.00073 1.70284 A10 2.16401 0.00000 0.00000 0.00121 0.00121 2.16521 A11 2.01614 -0.00001 0.00000 -0.00017 -0.00017 2.01597 A12 1.71283 -0.00001 0.00000 -0.00054 -0.00054 1.71229 A13 1.66194 0.00001 0.00000 0.00082 0.00082 1.66275 A14 1.49332 0.00000 0.00000 0.00048 0.00048 1.49379 A15 2.09639 0.00001 0.00000 0.00040 0.00040 2.09679 A16 2.09446 -0.00001 0.00000 0.00002 0.00002 2.09448 A17 1.70281 -0.00001 0.00000 -0.00114 -0.00114 1.70166 A18 2.01601 0.00001 0.00000 0.00016 0.00016 2.01617 A19 1.71222 0.00000 0.00000 -0.00027 -0.00027 1.71195 A20 1.66233 0.00001 0.00000 0.00004 0.00004 1.66237 A21 1.93906 0.00000 0.00000 -0.00003 -0.00003 1.93902 A22 1.87865 0.00002 0.00000 -0.00005 -0.00005 1.87860 A23 1.96887 -0.00001 0.00000 0.00006 0.00006 1.96893 A24 1.83851 0.00000 0.00000 0.00009 0.00009 1.83860 A25 1.92712 0.00001 0.00000 0.00009 0.00009 1.92721 A26 1.90609 0.00000 0.00000 -0.00016 -0.00016 1.90594 A27 1.96899 0.00000 0.00000 -0.00019 -0.00018 1.96881 A28 1.87864 0.00000 0.00000 0.00017 0.00017 1.87881 A29 1.93909 0.00000 0.00000 -0.00016 -0.00016 1.93893 A30 1.90588 0.00000 0.00000 0.00016 0.00016 1.90604 A31 1.92728 0.00000 0.00000 -0.00008 -0.00008 1.92720 A32 1.83838 0.00000 0.00000 0.00013 0.00013 1.83851 A33 1.69712 0.00000 0.00000 0.00042 0.00042 1.69754 A34 2.03078 0.00000 0.00000 0.00000 0.00000 2.03078 A35 1.89741 0.00000 0.00000 0.00008 0.00008 1.89749 A36 1.89742 0.00000 0.00000 -0.00010 -0.00010 1.89733 A37 1.88612 0.00000 0.00000 0.00006 0.00006 1.88618 A38 1.88611 0.00001 0.00000 0.00001 0.00001 1.88612 A39 1.85873 0.00000 0.00000 -0.00005 -0.00005 1.85867 A40 1.86972 0.00002 0.00000 0.00006 0.00006 1.86978 A41 1.86972 0.00001 0.00000 0.00007 0.00007 1.86979 A42 1.77808 0.00002 0.00000 0.00132 0.00132 1.77940 A43 1.88230 0.00000 0.00000 0.00069 0.00069 1.88299 A44 1.94748 0.00000 0.00000 -0.00065 -0.00065 1.94683 A45 1.90622 -0.00001 0.00000 -0.00020 -0.00020 1.90602 A46 2.29909 0.00001 0.00000 -0.00019 -0.00019 2.29890 A47 0.96089 0.00000 0.00000 0.00087 0.00087 0.96175 A48 1.10834 0.00000 0.00000 0.00135 0.00135 1.10969 A49 1.46359 0.00001 0.00000 -0.00017 -0.00017 1.46343 A50 1.77791 0.00002 0.00000 -0.00011 -0.00011 1.77780 A51 1.77784 0.00005 0.00000 0.00153 0.00153 1.77937 A52 1.88279 0.00000 0.00000 -0.00071 -0.00071 1.88207 A53 1.53453 -0.00002 0.00000 -0.00252 -0.00252 1.53201 A54 1.90620 -0.00002 0.00000 0.00012 0.00012 1.90632 A55 1.94743 0.00000 0.00000 -0.00010 -0.00010 1.94733 A56 2.29897 0.00001 0.00000 0.00113 0.00113 2.30010 D1 0.00039 0.00000 0.00000 -0.00112 -0.00112 -0.00073 D2 -2.95196 0.00001 0.00000 -0.00025 -0.00025 -2.95222 D3 2.95197 0.00000 0.00000 -0.00093 -0.00093 2.95103 D4 -0.00039 0.00001 0.00000 -0.00007 -0.00007 -0.00046 D5 2.95096 0.00000 0.00000 -0.00115 -0.00115 2.94981 D6 -0.61862 0.00000 0.00000 0.00043 0.00043 -0.61819 D7 1.13636 0.00001 0.00000 -0.00022 -0.00022 1.13615 D8 0.00086 0.00000 0.00000 -0.00132 -0.00132 -0.00046 D9 2.71446 0.00000 0.00000 0.00026 0.00026 2.71472 D10 -1.81374 0.00001 0.00000 -0.00039 -0.00039 -1.81413 D11 -2.95083 0.00001 0.00000 -0.00030 -0.00030 -2.95112 D12 0.61818 0.00001 0.00000 0.00086 0.00086 0.61904 D13 -1.13590 -0.00001 0.00000 -0.00054 -0.00054 -1.13644 D14 -1.23790 -0.00001 0.00000 -0.00076 -0.00076 -1.23867 D15 0.00007 0.00000 0.00000 -0.00117 -0.00117 -0.00110 D16 -2.71411 0.00000 0.00000 -0.00002 -0.00002 -2.71413 D17 1.81500 -0.00001 0.00000 -0.00141 -0.00141 1.81358 D18 1.71299 -0.00001 0.00000 -0.00164 -0.00164 1.71135 D19 -0.58868 0.00000 0.00000 0.00020 0.00020 -0.58848 D20 1.51511 0.00000 0.00000 0.00040 0.00040 1.51551 D21 -2.76373 0.00000 0.00000 0.00057 0.00057 -2.76316 D22 2.96147 0.00000 0.00000 0.00132 0.00132 2.96279 D23 -1.21793 0.00000 0.00000 0.00152 0.00152 -1.21641 D24 0.78641 0.00000 0.00000 0.00169 0.00169 0.78810 D25 1.18816 0.00000 0.00000 0.00155 0.00155 1.18970 D26 -2.99124 0.00000 0.00000 0.00174 0.00174 -2.98950 D27 -0.98690 0.00000 0.00000 0.00191 0.00191 -0.98498 D28 1.62889 0.00000 0.00000 0.00196 0.00196 1.63085 D29 -2.55050 0.00000 0.00000 0.00216 0.00216 -2.54835 D30 -0.54616 0.00000 0.00000 0.00232 0.00232 -0.54384 D31 -1.00640 0.00000 0.00000 -0.00053 -0.00053 -1.00693 D32 0.99905 0.00000 0.00000 0.00011 0.00011 0.99916 D33 1.12333 -0.00001 0.00000 -0.00071 -0.00071 1.12262 D34 3.12877 -0.00001 0.00000 -0.00007 -0.00007 3.12870 D35 -3.12226 -0.00002 0.00000 -0.00080 -0.00081 -3.12307 D36 -1.11682 -0.00001 0.00000 -0.00016 -0.00016 -1.11698 D37 2.44029 0.00001 0.00000 -0.00030 -0.00030 2.43999 D38 0.28419 0.00000 0.00000 -0.00105 -0.00105 0.28315 D39 2.76295 -0.00001 0.00000 0.00073 0.00073 2.76368 D40 -1.51575 0.00000 0.00000 0.00078 0.00078 -1.51497 D41 0.58823 -0.00001 0.00000 0.00059 0.00059 0.58882 D42 -0.78776 0.00000 0.00000 0.00230 0.00230 -0.78546 D43 1.21672 0.00000 0.00000 0.00235 0.00235 1.21907 D44 -2.96248 0.00000 0.00000 0.00216 0.00216 -2.96032 D45 0.98504 0.00000 0.00000 0.00204 0.00204 0.98709 D46 2.98952 0.00001 0.00000 0.00210 0.00210 2.99162 D47 -1.18968 0.00000 0.00000 0.00191 0.00191 -1.18777 D48 1.00611 0.00000 0.00000 0.00037 0.00037 1.00649 D49 -0.99939 0.00000 0.00000 -0.00018 -0.00018 -0.99957 D50 2.95424 0.00000 0.00000 -0.00019 -0.00019 2.95405 D51 -1.12345 0.00000 0.00000 0.00031 0.00031 -1.12314 D52 -3.12895 0.00000 0.00000 -0.00024 -0.00024 -3.12920 D53 0.82468 -0.00001 0.00000 -0.00025 -0.00026 0.82442 D54 3.12230 -0.00001 0.00000 0.00018 0.00018 3.12249 D55 1.11680 -0.00001 0.00000 -0.00037 -0.00037 1.11643 D56 -1.21276 -0.00001 0.00000 -0.00038 -0.00038 -1.21314 D57 0.00041 0.00000 0.00000 -0.00079 -0.00079 -0.00038 D58 -2.08772 0.00000 0.00000 -0.00100 -0.00100 -2.08872 D59 2.18191 -0.00001 0.00000 -0.00120 -0.00120 2.18071 D60 -2.18082 0.00000 0.00000 -0.00086 -0.00086 -2.18168 D61 2.01423 0.00000 0.00000 -0.00106 -0.00106 2.01317 D62 0.00068 0.00000 0.00000 -0.00127 -0.00127 -0.00060 D63 2.08863 0.00000 0.00000 -0.00092 -0.00092 2.08770 D64 0.00049 0.00000 0.00000 -0.00113 -0.00113 -0.00064 D65 -2.01306 0.00000 0.00000 -0.00133 -0.00133 -2.01440 D66 0.55726 -0.00001 0.00000 -0.00244 -0.00244 0.55482 D67 -1.64115 -0.00001 0.00000 -0.00203 -0.00203 -1.64318 D68 2.58652 -0.00001 0.00000 -0.00225 -0.00225 2.58428 D69 -0.39507 0.00000 0.00000 0.00145 0.00146 -0.39361 D70 -0.90345 0.00000 0.00000 0.00132 0.00132 -0.90213 D71 0.43843 0.00000 0.00000 0.00164 0.00164 0.44007 D72 -1.88842 -0.00001 0.00000 0.00020 0.00020 -1.88823 D73 2.17605 -0.00001 0.00000 0.00011 0.00011 2.17615 D74 0.15320 -0.00001 0.00000 0.00009 0.00009 0.15330 D75 1.88855 0.00000 0.00000 0.00012 0.00012 1.88866 D76 -2.17593 0.00000 0.00000 0.00006 0.00006 -2.17587 D77 -0.15307 0.00000 0.00000 0.00010 0.00010 -0.15297 D78 1.89078 0.00002 0.00000 0.00106 0.00106 1.89184 D79 -2.77826 0.00002 0.00000 0.00142 0.00142 -2.77684 D80 -0.09698 0.00001 0.00000 -0.00027 -0.00027 -0.09725 D81 -1.89156 0.00000 0.00000 -0.00024 -0.00024 -1.89180 D82 0.09663 0.00001 0.00000 -0.00027 -0.00027 0.09636 D83 2.77758 0.00000 0.00000 0.00193 0.00193 2.77951 D84 -1.44366 -0.00001 0.00000 -0.00089 -0.00088 -1.44454 D85 -2.51250 -0.00002 0.00000 -0.00228 -0.00228 -2.51478 D86 2.29481 -0.00001 0.00000 0.00137 0.00137 2.29618 D87 1.22596 -0.00001 0.00000 -0.00003 -0.00003 1.22594 D88 0.00016 0.00001 0.00000 0.00005 0.00005 0.00021 D89 -1.91879 -0.00004 0.00000 -0.00144 -0.00144 -1.92022 D90 1.80975 -0.00002 0.00000 -0.00369 -0.00369 1.80606 D91 1.91917 0.00003 0.00000 0.00182 0.00182 1.92099 D92 0.00022 -0.00001 0.00000 0.00033 0.00033 0.00055 D93 -2.55443 0.00000 0.00000 -0.00192 -0.00192 -2.55635 D94 -1.80898 0.00002 0.00000 -0.00051 -0.00051 -1.80949 D95 2.55525 -0.00002 0.00000 -0.00199 -0.00199 2.55326 D96 0.00061 -0.00001 0.00000 -0.00425 -0.00425 -0.00364 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004922 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-5.053143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609052 -0.746291 1.427212 2 6 0 -0.584204 0.660580 1.477038 3 6 0 -0.965115 1.360755 0.340235 4 6 0 -1.013774 -1.350458 0.244702 5 1 0 -0.154874 -1.328322 2.223722 6 1 0 -0.111185 1.168509 2.312301 7 1 0 -0.792380 2.434341 0.276161 8 1 0 -0.878068 -2.421921 0.103707 9 6 0 -2.095791 -0.715616 -0.595820 10 1 0 -2.043163 -1.065948 -1.643206 11 1 0 -3.074682 -1.077167 -0.213645 12 6 0 -2.068025 0.825753 -0.541809 13 1 0 -3.033945 1.194779 -0.134679 14 1 0 -2.000892 1.246384 -1.562162 15 6 0 2.405250 -0.053818 0.319302 16 1 0 2.241401 -0.089802 1.404271 17 1 0 3.449892 -0.059846 -0.015988 18 8 0 1.769259 1.141019 -0.208936 19 8 0 1.729239 -1.185587 -0.291961 20 6 0 0.632493 0.721423 -0.933072 21 1 0 0.316860 1.466832 -1.637876 22 6 0 0.608882 -0.676805 -0.983215 23 1 0 0.266869 -1.359655 -1.737157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407972 0.000000 3 C 2.397487 1.388402 0.000000 4 C 1.388218 2.397386 2.713332 0.000000 5 H 1.086032 2.167393 3.381590 2.157480 0.000000 6 H 2.167421 1.086003 2.157591 3.381543 2.498784 7 H 3.387469 2.152132 1.089280 3.791400 4.284512 8 H 2.152155 3.387360 3.791064 1.089187 2.492676 9 C 2.510775 2.911281 2.542822 1.510053 3.477411 10 H 3.403869 3.852971 3.314380 2.169052 4.311335 11 H 2.980139 3.475724 3.271165 2.128876 3.811708 12 C 2.911524 2.510927 1.510179 2.542822 3.993539 13 H 3.476689 2.980643 2.129120 3.271583 4.496348 14 H 3.852833 3.403955 2.169107 3.314023 4.936579 15 C 3.285270 3.284441 3.655245 3.657399 3.435901 16 H 2.925163 2.924450 3.676688 3.678317 2.819142 17 H 4.362231 4.361430 4.651590 4.653811 4.429410 18 O 3.448954 2.934641 2.797619 3.762781 3.964563 19 O 2.935326 3.448145 3.760727 2.799876 3.146254 20 C 3.044102 2.700497 2.140656 2.896557 3.845355 21 H 3.892299 3.341355 2.359584 3.640304 4.790341 22 C 2.701545 3.043829 2.894933 2.143502 3.360393 23 H 3.340162 3.890594 3.637853 2.359639 3.983392 6 7 8 9 10 6 H 0.000000 7 H 2.492434 0.000000 8 H 4.284529 4.860079 0.000000 9 C 3.993214 3.518730 2.209901 0.000000 10 H 4.936737 4.183354 2.499563 1.105677 0.000000 11 H 4.495084 4.216575 2.595031 1.111307 1.762896 12 C 3.477449 2.209955 3.518534 1.542566 2.189116 13 H 3.811946 2.594209 4.217245 2.177704 2.892782 14 H 4.311440 2.500234 4.182381 2.189125 2.314138 15 C 3.434905 4.051868 4.053958 4.640560 4.966309 16 H 2.818249 4.104602 4.106255 4.816974 5.347659 17 H 4.428438 4.929827 4.932035 5.614343 5.816677 18 O 3.145387 2.910325 4.449790 4.305274 4.632753 19 O 3.963724 4.448056 2.912580 3.865754 4.008889 20 C 3.359373 2.535073 3.638313 3.101992 3.295166 21 H 3.984485 2.414544 4.425310 3.416116 3.461894 22 C 3.845010 3.637141 2.537292 2.732552 2.760501 23 H 4.788804 4.423784 2.414140 2.701777 2.330523 11 12 13 14 15 11 H 0.000000 12 C 2.177649 0.000000 13 H 2.273683 1.111277 0.000000 14 H 2.893166 1.105693 1.762830 0.000000 15 C 5.600084 4.639542 5.599102 4.964324 0.000000 16 H 5.643871 4.816287 5.643384 5.346228 1.097861 17 H 6.606367 5.613215 6.605174 5.814459 1.097148 18 O 5.327677 3.864576 4.804079 4.007038 1.452982 19 O 4.805782 4.304315 5.327175 4.630525 1.453112 20 C 4.182780 2.730709 3.782098 2.757907 2.304801 21 H 4.472463 2.701855 3.682595 2.329442 3.241034 22 C 3.784333 3.101347 4.182467 3.293137 2.304691 23 H 3.683321 3.414176 4.470843 3.459017 3.241436 16 17 18 19 20 16 H 0.000000 17 H 1.865070 0.000000 18 O 2.083333 2.074569 0.000000 19 O 2.083328 2.074633 2.328431 0.000000 20 C 2.951244 3.064174 1.411620 2.291411 0.000000 21 H 3.921942 3.844107 2.063368 3.292663 1.073316 22 C 2.951232 3.063903 2.291390 1.411343 1.399326 23 H 3.921717 3.844940 3.293328 2.063351 2.260779 21 22 23 21 H 0.000000 22 C 2.260318 0.000000 23 H 2.828672 1.073167 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601370 -0.705657 1.451789 2 6 0 -0.600293 0.702315 1.453113 3 6 0 -0.989357 1.356379 0.291868 4 6 0 -0.992208 -1.356951 0.289804 5 1 0 -0.139973 -1.252151 2.269055 6 1 0 -0.138472 1.246631 2.271552 7 1 0 -0.834466 2.429884 0.191232 8 1 0 -0.838100 -2.430192 0.186202 9 6 0 -2.082103 -0.769799 -0.574861 10 1 0 -2.020338 -1.155068 -1.609401 11 1 0 -3.055974 -1.134442 -0.182925 12 6 0 -2.080378 0.772766 -0.573988 13 1 0 -3.053620 1.139240 -0.182283 14 1 0 -2.017134 1.159067 -1.608071 15 6 0 2.404324 -0.000979 0.328298 16 1 0 2.237720 -0.002324 1.413443 17 1 0 3.449960 -0.000920 -0.003934 18 8 0 1.750018 1.164044 -0.242458 19 8 0 1.749310 -1.164385 -0.245268 20 6 0 0.622717 0.700620 -0.954568 21 1 0 0.296816 1.415870 -1.685467 22 6 0 0.622733 -0.698705 -0.956503 23 1 0 0.294580 -1.412801 -1.687303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534917 1.0811667 0.9940455 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 382.1288954237 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\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000783 0.000095 0.000336 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615358740964E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 0.000033923 0.000047841 0.000051895 2 6 0.000015538 -0.000033870 0.000023940 3 6 -0.000016118 0.000022693 -0.000022345 4 6 0.000011857 -0.000027100 -0.000051626 5 1 0.000000440 0.000002690 0.000000575 6 1 0.000001700 -0.000001245 -0.000000565 7 1 0.000000929 -0.000013174 -0.000010455 8 1 -0.000013497 -0.000006222 0.000008256 9 6 0.000012103 0.000002736 -0.000006623 10 1 0.000009219 0.000004174 -0.000001735 11 1 -0.000001639 -0.000006283 -0.000008767 12 6 0.000028490 0.000005179 -0.000000306 13 1 0.000003924 0.000002120 0.000005256 14 1 0.000001730 -0.000005744 0.000001036 15 6 -0.000008540 -0.000007217 0.000010544 16 1 0.000002158 -0.000000370 0.000002396 17 1 -0.000001357 -0.000000358 -0.000003234 18 8 -0.000029113 0.000008213 0.000005289 19 8 -0.000023676 -0.000012280 0.000024820 20 6 0.000035965 0.000049021 -0.000044391 21 1 -0.000034622 0.000003123 0.000028360 22 6 -0.000016899 -0.000035814 0.000002634 23 1 -0.000012513 0.000001890 -0.000014953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051895 RMS 0.000019784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062529 RMS 0.000009633 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07216 0.00079 0.00135 0.00288 0.00500 Eigenvalues --- 0.00739 0.00918 0.01032 0.01211 0.01365 Eigenvalues --- 0.01534 0.01711 0.01872 0.02189 0.02309 Eigenvalues --- 0.02382 0.02635 0.02707 0.02992 0.03078 Eigenvalues --- 0.03390 0.03983 0.04339 0.04800 0.05120 Eigenvalues --- 0.05202 0.05671 0.06264 0.06800 0.06926 Eigenvalues --- 0.07151 0.07819 0.08523 0.08895 0.09950 Eigenvalues --- 0.10187 0.10376 0.10481 0.12675 0.18991 Eigenvalues --- 0.21205 0.22228 0.22763 0.23884 0.24050 Eigenvalues --- 0.24667 0.25111 0.25169 0.26300 0.26770 Eigenvalues --- 0.26895 0.27497 0.28101 0.28567 0.30752 Eigenvalues --- 0.32269 0.32416 0.35644 0.36613 0.42098 Eigenvalues --- 0.54840 0.55175 0.61528 Eigenvectors required to have negative eigenvalues: R12 R8 D95 D93 A49 1 -0.57464 -0.44563 -0.18523 0.16967 -0.15035 D90 D79 D94 R9 D83 1 0.14701 0.14698 -0.14612 -0.13230 -0.12947 RFO step: Lambda0=1.058166575D-08 Lambda=-2.78988406D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049502 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66068 -0.00002 0.00000 -0.00003 -0.00003 2.66066 R2 2.62335 0.00006 0.00000 0.00015 0.00015 2.62350 R3 2.05230 0.00000 0.00000 -0.00003 -0.00003 2.05228 R4 2.62370 0.00004 0.00000 -0.00009 -0.00009 2.62361 R5 2.05225 0.00000 0.00000 0.00001 0.00001 2.05226 R6 2.05844 -0.00001 0.00000 -0.00008 -0.00008 2.05836 R7 2.85382 -0.00001 0.00000 -0.00009 -0.00009 2.85373 R8 4.04525 -0.00002 0.00000 0.00169 0.00169 4.04694 R9 4.45897 -0.00001 0.00000 0.00030 0.00030 4.45927 R10 2.05827 0.00000 0.00000 0.00004 0.00004 2.05831 R11 2.85359 0.00000 0.00000 0.00005 0.00005 2.85363 R12 4.05063 -0.00004 0.00000 -0.00188 -0.00188 4.04875 R13 4.56283 -0.00001 0.00000 -0.00008 -0.00008 4.56275 R14 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 R15 2.10007 0.00000 0.00000 -0.00002 -0.00002 2.10005 R16 2.91503 0.00001 0.00000 0.00001 0.00001 2.91503 R17 2.10001 0.00000 0.00000 0.00002 0.00002 2.10003 R18 2.08946 0.00000 0.00000 -0.00002 -0.00002 2.08943 R19 4.40201 -0.00002 0.00000 0.00049 0.00049 4.40250 R20 2.07466 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 R22 2.74574 0.00002 0.00000 0.00012 0.00012 2.74586 R23 2.74598 0.00001 0.00000 -0.00005 -0.00005 2.74594 R24 2.66757 -0.00002 0.00000 -0.00020 -0.00020 2.66737 R25 2.66705 -0.00001 0.00000 0.00012 0.00012 2.66718 R26 2.02827 -0.00001 0.00000 -0.00009 -0.00009 2.02819 R27 2.64434 0.00003 0.00000 0.00001 0.00001 2.64436 R28 2.02799 0.00001 0.00000 0.00010 0.00010 2.02809 A1 2.06027 -0.00001 0.00000 -0.00001 -0.00001 2.06026 A2 2.09690 0.00000 0.00000 0.00004 0.00004 2.09694 A3 2.10996 0.00001 0.00000 -0.00003 -0.00003 2.10993 A4 2.06019 0.00000 0.00000 0.00004 0.00004 2.06023 A5 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A6 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A7 2.09635 0.00000 0.00000 0.00013 0.00013 2.09649 A8 2.09432 0.00000 0.00000 0.00011 0.00011 2.09442 A9 1.70284 0.00000 0.00000 -0.00034 -0.00034 1.70250 A10 2.16521 0.00000 0.00000 -0.00046 -0.00046 2.16476 A11 2.01597 0.00000 0.00000 0.00004 0.00004 2.01601 A12 1.71229 0.00000 0.00000 -0.00003 -0.00003 1.71226 A13 1.66275 -0.00001 0.00000 -0.00030 -0.00030 1.66245 A14 1.49379 0.00000 0.00000 -0.00003 -0.00003 1.49376 A15 2.09679 0.00000 0.00000 -0.00016 -0.00016 2.09663 A16 2.09448 0.00000 0.00000 -0.00003 -0.00003 2.09445 A17 1.70166 0.00000 0.00000 0.00053 0.00053 1.70219 A18 2.01617 0.00000 0.00000 -0.00006 -0.00006 2.01610 A19 1.71195 0.00001 0.00000 0.00023 0.00023 1.71218 A20 1.66237 -0.00001 0.00000 -0.00015 -0.00015 1.66222 A21 1.93902 0.00000 0.00000 -0.00002 -0.00002 1.93901 A22 1.87860 0.00000 0.00000 0.00005 0.00006 1.87866 A23 1.96893 0.00000 0.00000 -0.00004 -0.00004 1.96889 A24 1.83860 0.00000 0.00000 -0.00002 -0.00002 1.83857 A25 1.92721 0.00000 0.00000 -0.00002 -0.00002 1.92719 A26 1.90594 0.00000 0.00000 0.00005 0.00005 1.90598 A27 1.96881 0.00000 0.00000 0.00007 0.00007 1.96888 A28 1.87881 0.00000 0.00000 -0.00007 -0.00007 1.87874 A29 1.93893 0.00000 0.00000 0.00004 0.00004 1.93897 A30 1.90604 0.00000 0.00000 -0.00001 -0.00001 1.90603 A31 1.92720 0.00000 0.00000 -0.00004 -0.00004 1.92716 A32 1.83851 0.00000 0.00000 0.00001 0.00001 1.83852 A33 1.69754 0.00000 0.00000 -0.00017 -0.00017 1.69737 A34 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A35 1.89749 0.00000 0.00000 -0.00005 -0.00005 1.89744 A36 1.89733 0.00000 0.00000 0.00006 0.00006 1.89739 A37 1.88618 0.00000 0.00000 -0.00005 -0.00005 1.88614 A38 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A39 1.85867 0.00001 0.00000 0.00003 0.00003 1.85871 A40 1.86978 -0.00001 0.00000 -0.00001 -0.00001 1.86977 A41 1.86979 -0.00001 0.00000 -0.00004 -0.00004 1.86975 A42 1.77940 -0.00002 0.00000 -0.00036 -0.00036 1.77904 A43 1.88299 -0.00001 0.00000 -0.00037 -0.00037 1.88262 A44 1.94683 0.00000 0.00000 0.00029 0.00029 1.94712 A45 1.90602 0.00000 0.00000 0.00010 0.00010 1.90612 A46 2.29890 0.00000 0.00000 0.00037 0.00037 2.29927 A47 0.96175 0.00000 0.00000 -0.00010 -0.00010 0.96165 A48 1.10969 0.00000 0.00000 -0.00014 -0.00014 1.10955 A49 1.46343 0.00000 0.00000 0.00080 0.00080 1.46423 A50 1.77780 -0.00001 0.00000 0.00020 0.00020 1.77801 A51 1.77937 -0.00003 0.00000 -0.00076 -0.00076 1.77861 A52 1.88207 0.00001 0.00000 0.00040 0.00040 1.88248 A53 1.53201 0.00000 0.00000 0.00106 0.00106 1.53307 A54 1.90632 0.00001 0.00000 -0.00005 -0.00005 1.90627 A55 1.94733 0.00001 0.00000 0.00006 0.00006 1.94739 A56 2.30010 -0.00001 0.00000 -0.00050 -0.00050 2.29960 D1 -0.00073 0.00000 0.00000 0.00041 0.00041 -0.00032 D2 -2.95222 0.00000 0.00000 0.00027 0.00027 -2.95195 D3 2.95103 0.00000 0.00000 0.00041 0.00041 2.95144 D4 -0.00046 0.00000 0.00000 0.00027 0.00027 -0.00019 D5 2.94981 0.00001 0.00000 0.00053 0.00053 2.95034 D6 -0.61819 0.00001 0.00000 -0.00017 -0.00017 -0.61836 D7 1.13615 0.00000 0.00000 -0.00003 -0.00003 1.13611 D8 -0.00046 0.00000 0.00000 0.00052 0.00052 0.00006 D9 2.71472 0.00001 0.00000 -0.00018 -0.00018 2.71454 D10 -1.81413 0.00000 0.00000 -0.00004 -0.00004 -1.81417 D11 -2.95112 0.00000 0.00000 0.00035 0.00035 -2.95078 D12 0.61904 -0.00001 0.00000 -0.00041 -0.00041 0.61863 D13 -1.13644 0.00000 0.00000 0.00013 0.00013 -1.13630 D14 -1.23867 0.00000 0.00000 -0.00009 -0.00009 -1.23875 D15 -0.00110 0.00000 0.00000 0.00049 0.00049 -0.00062 D16 -2.71413 -0.00001 0.00000 -0.00027 -0.00027 -2.71440 D17 1.81358 0.00000 0.00000 0.00027 0.00027 1.81386 D18 1.71135 0.00000 0.00000 0.00005 0.00005 1.71140 D19 -0.58848 0.00000 0.00000 0.00016 0.00016 -0.58832 D20 1.51551 0.00000 0.00000 0.00014 0.00014 1.51565 D21 -2.76316 0.00000 0.00000 0.00013 0.00013 -2.76304 D22 2.96279 0.00000 0.00000 -0.00059 -0.00059 2.96220 D23 -1.21641 0.00000 0.00000 -0.00061 -0.00061 -1.21702 D24 0.78810 0.00000 0.00000 -0.00062 -0.00062 0.78748 D25 1.18970 0.00000 0.00000 -0.00041 -0.00041 1.18930 D26 -2.98950 0.00000 0.00000 -0.00043 -0.00043 -2.98992 D27 -0.98498 0.00000 0.00000 -0.00044 -0.00044 -0.98542 D28 1.63085 0.00000 0.00000 -0.00038 -0.00038 1.63047 D29 -2.54835 0.00000 0.00000 -0.00040 -0.00040 -2.54875 D30 -0.54384 0.00000 0.00000 -0.00041 -0.00041 -0.54424 D31 -1.00693 0.00001 0.00000 0.00064 0.00064 -1.00629 D32 0.99916 0.00000 0.00000 0.00045 0.00045 0.99960 D33 1.12262 0.00001 0.00000 0.00068 0.00068 1.12330 D34 3.12870 0.00000 0.00000 0.00049 0.00049 3.12920 D35 -3.12307 0.00001 0.00000 0.00066 0.00065 -3.12241 D36 -1.11698 0.00000 0.00000 0.00047 0.00047 -1.11652 D37 2.43999 0.00000 0.00000 0.00012 0.00012 2.44012 D38 0.28315 0.00000 0.00000 0.00018 0.00018 0.28332 D39 2.76368 -0.00001 0.00000 -0.00013 -0.00013 2.76355 D40 -1.51497 -0.00001 0.00000 -0.00014 -0.00014 -1.51511 D41 0.58882 -0.00001 0.00000 -0.00007 -0.00007 0.58876 D42 -0.78546 0.00000 0.00000 -0.00082 -0.00082 -0.78629 D43 1.21907 0.00000 0.00000 -0.00083 -0.00083 1.21824 D44 -2.96032 -0.00001 0.00000 -0.00076 -0.00076 -2.96108 D45 0.98709 0.00000 0.00000 -0.00066 -0.00066 0.98643 D46 2.99162 0.00000 0.00000 -0.00066 -0.00066 2.99096 D47 -1.18777 0.00000 0.00000 -0.00059 -0.00059 -1.18836 D48 1.00649 0.00000 0.00000 0.00033 0.00033 1.00681 D49 -0.99957 0.00000 0.00000 0.00057 0.00057 -0.99900 D50 2.95405 0.00001 0.00000 0.00058 0.00058 2.95463 D51 -1.12314 0.00000 0.00000 0.00031 0.00031 -1.12283 D52 -3.12920 0.00000 0.00000 0.00055 0.00055 -3.12864 D53 0.82442 0.00000 0.00000 0.00056 0.00056 0.82498 D54 3.12249 0.00000 0.00000 0.00036 0.00036 3.12285 D55 1.11643 0.00000 0.00000 0.00061 0.00061 1.11704 D56 -1.21314 0.00000 0.00000 0.00062 0.00062 -1.21252 D57 -0.00038 0.00000 0.00000 0.00003 0.00003 -0.00035 D58 -2.08872 0.00000 0.00000 0.00009 0.00009 -2.08863 D59 2.18071 0.00001 0.00000 0.00011 0.00011 2.18081 D60 -2.18168 0.00000 0.00000 0.00010 0.00010 -2.18159 D61 2.01317 0.00000 0.00000 0.00015 0.00015 2.01332 D62 -0.00060 0.00001 0.00000 0.00017 0.00017 -0.00042 D63 2.08770 0.00000 0.00000 0.00011 0.00011 2.08781 D64 -0.00064 0.00000 0.00000 0.00016 0.00016 -0.00047 D65 -2.01440 0.00001 0.00000 0.00018 0.00018 -2.01421 D66 0.55482 0.00000 0.00000 0.00038 0.00038 0.55520 D67 -1.64318 0.00000 0.00000 0.00028 0.00028 -1.64289 D68 2.58428 0.00000 0.00000 0.00032 0.00032 2.58459 D69 -0.39361 0.00000 0.00000 -0.00023 -0.00023 -0.39384 D70 -0.90213 0.00000 0.00000 -0.00025 -0.00025 -0.90238 D71 0.44007 0.00000 0.00000 0.00052 0.00052 0.44059 D72 -1.88823 0.00000 0.00000 -0.00038 -0.00038 -1.88861 D73 2.17615 0.00000 0.00000 -0.00032 -0.00032 2.17583 D74 0.15330 0.00000 0.00000 -0.00031 -0.00031 0.15298 D75 1.88866 0.00001 0.00000 0.00007 0.00007 1.88874 D76 -2.17587 0.00000 0.00000 0.00011 0.00011 -2.17576 D77 -0.15297 0.00000 0.00000 0.00008 0.00008 -0.15289 D78 1.89184 -0.00002 0.00000 -0.00010 -0.00010 1.89174 D79 -2.77684 -0.00001 0.00000 -0.00088 -0.00088 -2.77772 D80 -0.09725 0.00000 0.00000 0.00045 0.00045 -0.09680 D81 -1.89180 0.00000 0.00000 0.00013 0.00013 -1.89167 D82 0.09636 0.00000 0.00000 0.00020 0.00020 0.09656 D83 2.77951 0.00000 0.00000 -0.00074 -0.00074 2.77877 D84 -1.44454 0.00001 0.00000 0.00041 0.00041 -1.44413 D85 -2.51478 0.00001 0.00000 0.00037 0.00037 -2.51441 D86 2.29618 0.00000 0.00000 -0.00121 -0.00121 2.29497 D87 1.22594 -0.00001 0.00000 -0.00125 -0.00125 1.22469 D88 0.00021 0.00000 0.00000 -0.00056 -0.00056 -0.00035 D89 -1.92022 0.00002 0.00000 0.00014 0.00014 -1.92008 D90 1.80606 0.00001 0.00000 0.00110 0.00110 1.80716 D91 1.92099 -0.00002 0.00000 -0.00111 -0.00111 1.91988 D92 0.00055 0.00000 0.00000 -0.00040 -0.00040 0.00015 D93 -2.55635 -0.00001 0.00000 0.00055 0.00055 -2.55580 D94 -1.80949 -0.00001 0.00000 0.00053 0.00053 -1.80897 D95 2.55326 0.00002 0.00000 0.00123 0.00123 2.55449 D96 -0.00364 0.00000 0.00000 0.00219 0.00219 -0.00146 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001846 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-1.342033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608519 -0.745817 1.427236 2 6 0 -0.584074 0.661047 1.477053 3 6 0 -0.965514 1.361128 0.340427 4 6 0 -1.012971 -1.350130 0.244614 5 1 0 -0.154279 -1.327741 2.223771 6 1 0 -0.111060 1.169109 2.312248 7 1 0 -0.792875 2.434671 0.276072 8 1 0 -0.877326 -2.421672 0.103987 9 6 0 -2.095251 -0.715660 -0.595894 10 1 0 -2.042363 -1.065804 -1.643336 11 1 0 -3.074016 -1.077716 -0.213899 12 6 0 -2.068124 0.825717 -0.541659 13 1 0 -3.034194 1.194270 -0.134430 14 1 0 -2.001232 1.246476 -1.561961 15 6 0 2.404673 -0.054530 0.319496 16 1 0 2.240650 -0.090468 1.404438 17 1 0 3.449364 -0.060824 -0.015641 18 8 0 1.769124 1.140599 -0.208786 19 8 0 1.728456 -1.186052 -0.291941 20 6 0 0.632681 0.721401 -0.933449 21 1 0 0.316756 1.467159 -1.637684 22 6 0 0.608389 -0.676827 -0.983471 23 1 0 0.266702 -1.359198 -1.738066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407958 0.000000 3 C 2.397460 1.388355 0.000000 4 C 1.388297 2.397434 2.713365 0.000000 5 H 1.086019 2.167392 3.381583 2.157525 0.000000 6 H 2.167407 1.086011 2.157555 3.381585 2.498790 7 H 3.387428 2.152137 1.089238 3.791325 4.284516 8 H 2.152147 3.387399 3.791208 1.089210 2.492583 9 C 2.510843 2.911372 2.542843 1.510078 3.477431 10 H 3.403926 3.852979 3.314350 2.169065 4.311379 11 H 2.980295 3.475979 3.271241 2.128932 3.811773 12 C 2.911480 2.510921 1.510129 2.542810 3.993468 13 H 3.476585 2.980654 2.129030 3.271542 4.496172 14 H 3.852815 3.403920 2.169087 3.314021 4.936557 15 C 3.283944 3.283991 3.655500 3.655745 3.434467 16 H 2.923656 2.923886 3.676783 3.676682 2.817417 17 H 4.360909 4.360946 4.651868 4.652148 4.427899 18 O 3.447944 2.934206 2.797948 3.761563 3.963523 19 O 2.934421 3.448030 3.761048 2.798256 3.145405 20 C 3.044033 2.700862 2.141550 2.896073 3.845300 21 H 3.891932 3.341093 2.359742 3.639826 4.790008 22 C 2.701320 3.044019 2.895364 2.142507 3.360320 23 H 3.340866 3.891298 3.638497 2.359802 3.984265 6 7 8 9 10 6 H 0.000000 7 H 2.492496 0.000000 8 H 4.284541 4.860125 0.000000 9 C 3.993327 3.518677 2.209898 0.000000 10 H 4.936741 4.183141 2.499765 1.105682 0.000000 11 H 4.495415 4.216697 2.594748 1.111299 1.762878 12 C 3.477472 2.209904 3.518578 1.542570 2.189111 13 H 3.812032 2.594343 4.217104 2.177705 2.892829 14 H 4.311408 2.500059 4.182566 2.189088 2.314078 15 C 3.434714 4.052446 4.052323 4.639434 4.965029 16 H 2.818012 4.105096 4.104566 4.815831 5.346439 17 H 4.428139 4.930434 4.930332 5.613222 5.815363 18 O 3.145078 2.910936 4.448742 4.304526 4.631802 19 O 3.963887 4.448526 2.910948 3.864504 4.007469 20 C 3.359783 2.535832 3.638036 3.101725 3.294526 21 H 3.984197 2.414502 4.425185 3.415817 3.461413 22 C 3.845367 3.637500 2.536612 2.731555 2.759205 23 H 4.789581 4.424127 2.414707 2.701392 2.329557 11 12 13 14 15 11 H 0.000000 12 C 2.177683 0.000000 13 H 2.273724 1.111287 0.000000 14 H 2.893097 1.105680 1.762834 0.000000 15 C 5.598879 4.639217 5.598824 4.964322 0.000000 16 H 5.642637 4.815831 5.642929 5.346074 1.097859 17 H 6.605140 5.612961 6.604991 5.814563 1.097149 18 O 5.327003 3.864509 4.804194 4.007229 1.453044 19 O 4.804328 4.303905 5.326686 4.630412 1.453088 20 C 4.182604 2.731067 3.782593 2.758301 2.304755 21 H 4.472235 2.701920 3.682813 2.329700 3.241217 22 C 3.783261 3.101058 4.182139 3.293003 2.304693 23 H 3.682759 3.414184 4.470768 3.458913 3.241395 16 17 18 19 20 16 H 0.000000 17 H 1.865072 0.000000 18 O 2.083352 2.074591 0.000000 19 O 2.083350 2.074610 2.328492 0.000000 20 C 2.951341 3.063977 1.411513 2.291426 0.000000 21 H 3.921999 3.844345 2.063436 3.292940 1.073271 22 C 2.951305 3.063869 2.291393 1.411408 1.399333 23 H 3.921923 3.844720 3.293169 2.063488 2.260584 21 22 23 21 H 0.000000 22 C 2.260469 0.000000 23 H 2.828583 1.073217 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600422 -0.704235 1.452397 2 6 0 -0.600287 0.703724 1.452604 3 6 0 -0.990219 1.356629 0.291055 4 6 0 -0.990829 -1.356736 0.290849 5 1 0 -0.138692 -1.249801 2.270077 6 1 0 -0.138616 1.248990 2.270507 7 1 0 -0.835842 2.430058 0.189284 8 1 0 -0.836379 -2.430066 0.188449 9 6 0 -2.081272 -0.771057 -0.574165 10 1 0 -2.019185 -1.156926 -1.608467 11 1 0 -3.054838 -1.136273 -0.182027 12 6 0 -2.080778 0.771512 -0.574283 13 1 0 -3.054272 1.137452 -0.182674 14 1 0 -2.018006 1.157151 -1.608629 15 6 0 2.403823 -0.000489 0.328325 16 1 0 2.237132 -0.001001 1.413456 17 1 0 3.449487 -0.000549 -0.003826 18 8 0 1.749465 1.164133 -0.243348 19 8 0 1.749002 -1.164359 -0.244458 20 6 0 0.622603 0.700102 -0.955545 21 1 0 0.296072 1.415017 -1.686425 22 6 0 0.622473 -0.699231 -0.956261 23 1 0 0.294855 -1.413565 -1.687143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533292 1.0814513 0.9943157 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 382.1423641970 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\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000411 -0.000047 -0.000155 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615373947539E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 0.000015081 0.000031187 0.000031551 2 6 0.000011231 -0.000029199 0.000022457 3 6 -0.000004386 0.000013302 -0.000036828 4 6 0.000002845 -0.000010894 -0.000045134 5 1 0.000001471 0.000000489 0.000000384 6 1 0.000001953 -0.000000993 0.000000330 7 1 -0.000000543 -0.000001921 -0.000003988 8 1 -0.000003454 -0.000002019 0.000000302 9 6 -0.000006352 0.000004837 0.000002793 10 1 0.000004534 0.000003008 -0.000000578 11 1 -0.000001945 -0.000002605 -0.000005777 12 6 0.000003949 -0.000000182 0.000002655 13 1 0.000000769 0.000000687 0.000001093 14 1 0.000004403 -0.000000191 -0.000003090 15 6 0.000000622 -0.000002140 0.000000090 16 1 0.000001593 0.000000006 0.000000004 17 1 -0.000000448 0.000000250 -0.000001606 18 8 -0.000005535 -0.000000285 0.000005049 19 8 0.000006851 0.000000789 0.000007025 20 6 0.000009896 0.000041333 -0.000009202 21 1 -0.000021057 0.000001297 0.000018303 22 6 -0.000014428 -0.000042370 0.000011034 23 1 -0.000007049 -0.000004387 0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045134 RMS 0.000013554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037391 RMS 0.000005233 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07226 0.00068 0.00131 0.00316 0.00499 Eigenvalues --- 0.00697 0.00917 0.01028 0.01174 0.01365 Eigenvalues --- 0.01538 0.01709 0.01874 0.02195 0.02311 Eigenvalues --- 0.02391 0.02657 0.02731 0.03061 0.03108 Eigenvalues --- 0.03428 0.03983 0.04344 0.04801 0.05120 Eigenvalues --- 0.05202 0.05669 0.06198 0.06801 0.06926 Eigenvalues --- 0.07151 0.07819 0.08524 0.08895 0.09949 Eigenvalues --- 0.10186 0.10376 0.10482 0.12678 0.18995 Eigenvalues --- 0.21206 0.22229 0.22762 0.23884 0.24049 Eigenvalues --- 0.24671 0.25111 0.25169 0.26300 0.26771 Eigenvalues --- 0.26895 0.27497 0.28101 0.28568 0.30755 Eigenvalues --- 0.32265 0.32416 0.35652 0.36575 0.42098 Eigenvalues --- 0.54842 0.55168 0.61511 Eigenvectors required to have negative eigenvalues: R12 R8 D95 D93 D90 1 -0.59093 -0.43361 -0.17620 0.17401 0.15281 A49 D79 D94 R9 D83 1 -0.14074 0.14014 -0.13999 -0.13695 -0.13529 RFO step: Lambda0=7.595627800D-09 Lambda=-9.25584118D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050650 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.00002 0.00000 0.00000 0.00000 2.66066 R2 2.62350 0.00004 0.00000 0.00017 0.00017 2.62367 R3 2.05228 0.00000 0.00000 -0.00002 -0.00002 2.05226 R4 2.62361 0.00003 0.00000 -0.00011 -0.00011 2.62350 R5 2.05226 0.00000 0.00000 0.00002 0.00002 2.05228 R6 2.05836 0.00000 0.00000 -0.00006 -0.00006 2.05830 R7 2.85373 0.00000 0.00000 -0.00011 -0.00011 2.85362 R8 4.04694 -0.00001 0.00000 0.00267 0.00267 4.04962 R9 4.45927 -0.00001 0.00000 0.00033 0.00033 4.45959 R10 2.05831 0.00000 0.00000 0.00006 0.00006 2.05837 R11 2.85363 0.00001 0.00000 0.00011 0.00011 2.85374 R12 4.04875 -0.00002 0.00000 -0.00263 -0.00263 4.04612 R13 4.56275 -0.00001 0.00000 0.00069 0.00069 4.56344 R14 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R15 2.10005 0.00000 0.00000 -0.00003 -0.00003 2.10002 R16 2.91503 0.00000 0.00000 -0.00002 -0.00002 2.91501 R17 2.10003 0.00000 0.00000 0.00002 0.00002 2.10005 R18 2.08943 0.00000 0.00000 0.00003 0.00003 2.08946 R19 4.40250 -0.00001 0.00000 0.00000 0.00000 4.40249 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 R22 2.74586 0.00001 0.00000 0.00009 0.00009 2.74594 R23 2.74594 0.00000 0.00000 -0.00012 -0.00012 2.74582 R24 2.66737 0.00000 0.00000 -0.00024 -0.00024 2.66713 R25 2.66718 0.00001 0.00000 0.00026 0.00026 2.66743 R26 2.02819 0.00000 0.00000 -0.00013 -0.00013 2.02806 R27 2.64436 0.00003 0.00000 0.00003 0.00003 2.64439 R28 2.02809 0.00000 0.00000 0.00009 0.00009 2.02818 A1 2.06026 0.00000 0.00000 -0.00006 -0.00006 2.06020 A2 2.09694 0.00000 0.00000 0.00005 0.00005 2.09699 A3 2.10993 0.00000 0.00000 -0.00003 -0.00003 2.10991 A4 2.06023 0.00000 0.00000 0.00004 0.00004 2.06027 A5 2.09698 0.00000 0.00000 -0.00004 -0.00004 2.09693 A6 2.10991 0.00000 0.00000 0.00003 0.00003 2.10993 A7 2.09649 0.00000 0.00000 0.00017 0.00017 2.09666 A8 2.09442 0.00000 0.00000 0.00011 0.00011 2.09454 A9 1.70250 0.00000 0.00000 -0.00061 -0.00061 1.70189 A10 2.16476 0.00000 0.00000 -0.00066 -0.00066 2.16409 A11 2.01601 0.00000 0.00000 0.00007 0.00007 2.01608 A12 1.71226 0.00000 0.00000 0.00008 0.00008 1.71234 A13 1.66245 0.00000 0.00000 -0.00033 -0.00033 1.66213 A14 1.49376 0.00000 0.00000 -0.00035 -0.00035 1.49341 A15 2.09663 0.00000 0.00000 -0.00017 -0.00017 2.09645 A16 2.09445 0.00000 0.00000 -0.00008 -0.00008 2.09437 A17 1.70219 0.00000 0.00000 0.00048 0.00048 1.70267 A18 2.01610 0.00000 0.00000 -0.00011 -0.00011 2.01599 A19 1.71218 0.00000 0.00000 -0.00004 -0.00004 1.71214 A20 1.66222 0.00000 0.00000 0.00044 0.00044 1.66265 A21 1.93901 0.00000 0.00000 -0.00005 -0.00005 1.93896 A22 1.87866 0.00000 0.00000 0.00008 0.00008 1.87873 A23 1.96889 0.00000 0.00000 -0.00002 -0.00002 1.96886 A24 1.83857 0.00000 0.00000 -0.00001 -0.00001 1.83857 A25 1.92719 0.00000 0.00000 -0.00005 -0.00005 1.92714 A26 1.90598 0.00000 0.00000 0.00006 0.00006 1.90604 A27 1.96888 0.00000 0.00000 0.00003 0.00003 1.96890 A28 1.87874 0.00000 0.00000 -0.00003 -0.00003 1.87871 A29 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A30 1.90603 0.00000 0.00000 -0.00003 -0.00003 1.90600 A31 1.92716 0.00000 0.00000 0.00004 0.00004 1.92720 A32 1.83852 0.00000 0.00000 0.00000 0.00000 1.83852 A33 1.69737 0.00000 0.00000 -0.00038 -0.00038 1.69699 A34 2.03079 0.00000 0.00000 0.00000 0.00000 2.03078 A35 1.89744 0.00000 0.00000 -0.00009 -0.00009 1.89735 A36 1.89739 0.00000 0.00000 0.00008 0.00008 1.89747 A37 1.88614 0.00000 0.00000 -0.00002 -0.00002 1.88612 A38 1.88611 0.00000 0.00000 0.00002 0.00002 1.88613 A39 1.85871 0.00001 0.00000 0.00001 0.00001 1.85872 A40 1.86977 0.00000 0.00000 0.00002 0.00002 1.86979 A41 1.86975 0.00000 0.00000 0.00003 0.00003 1.86978 A42 1.77904 0.00000 0.00000 -0.00026 -0.00026 1.77878 A43 1.88262 0.00000 0.00000 -0.00023 -0.00023 1.88239 A44 1.94712 0.00000 0.00000 0.00027 0.00027 1.94739 A45 1.90612 0.00000 0.00000 0.00016 0.00016 1.90629 A46 2.29927 0.00000 0.00000 0.00046 0.00045 2.29973 A47 0.96165 0.00000 0.00000 -0.00006 -0.00006 0.96159 A48 1.10955 0.00000 0.00000 -0.00026 -0.00026 1.10929 A49 1.46423 0.00000 0.00000 0.00101 0.00101 1.46523 A50 1.77801 0.00000 0.00000 0.00121 0.00121 1.77922 A51 1.77861 0.00000 0.00000 0.00053 0.00053 1.77914 A52 1.88248 0.00000 0.00000 0.00022 0.00022 1.88269 A53 1.53307 0.00000 0.00000 0.00063 0.00063 1.53370 A54 1.90627 0.00000 0.00000 -0.00018 -0.00018 1.90609 A55 1.94739 0.00000 0.00000 -0.00030 -0.00030 1.94709 A56 2.29960 0.00000 0.00000 -0.00026 -0.00026 2.29934 D1 -0.00032 0.00000 0.00000 0.00073 0.00073 0.00041 D2 -2.95195 0.00000 0.00000 0.00058 0.00058 -2.95137 D3 2.95144 0.00000 0.00000 0.00051 0.00051 2.95195 D4 -0.00019 0.00000 0.00000 0.00035 0.00035 0.00016 D5 2.95034 0.00000 0.00000 0.00057 0.00057 2.95091 D6 -0.61836 0.00000 0.00000 -0.00043 -0.00043 -0.61879 D7 1.13611 0.00000 0.00000 0.00036 0.00036 1.13648 D8 0.00006 0.00000 0.00000 0.00079 0.00079 0.00085 D9 2.71454 0.00000 0.00000 -0.00021 -0.00021 2.71433 D10 -1.81417 0.00000 0.00000 0.00058 0.00058 -1.81359 D11 -2.95078 0.00000 0.00000 0.00050 0.00050 -2.95028 D12 0.61863 0.00000 0.00000 -0.00047 -0.00047 0.61816 D13 -1.13630 0.00000 0.00000 0.00026 0.00026 -1.13604 D14 -1.23875 0.00000 0.00000 0.00047 0.00047 -1.23828 D15 -0.00062 0.00000 0.00000 0.00065 0.00065 0.00003 D16 -2.71440 0.00000 0.00000 -0.00032 -0.00032 -2.71472 D17 1.81386 0.00000 0.00000 0.00041 0.00041 1.81426 D18 1.71140 0.00000 0.00000 0.00062 0.00062 1.71202 D19 -0.58832 0.00000 0.00000 -0.00006 -0.00006 -0.58838 D20 1.51565 0.00000 0.00000 -0.00010 -0.00010 1.51554 D21 -2.76304 0.00000 0.00000 -0.00013 -0.00013 -2.76317 D22 2.96220 0.00000 0.00000 -0.00101 -0.00101 2.96119 D23 -1.21702 0.00000 0.00000 -0.00105 -0.00105 -1.21807 D24 0.78748 0.00000 0.00000 -0.00108 -0.00108 0.78640 D25 1.18930 0.00000 0.00000 -0.00095 -0.00095 1.18835 D26 -2.98992 0.00000 0.00000 -0.00099 -0.00099 -2.99091 D27 -0.98542 0.00000 0.00000 -0.00102 -0.00102 -0.98644 D28 1.63047 0.00000 0.00000 -0.00106 -0.00106 1.62942 D29 -2.54875 0.00000 0.00000 -0.00110 -0.00110 -2.54984 D30 -0.54424 0.00000 0.00000 -0.00112 -0.00112 -0.54537 D31 -1.00629 0.00000 0.00000 -0.00024 -0.00024 -1.00653 D32 0.99960 0.00000 0.00000 -0.00027 -0.00027 0.99933 D33 1.12330 0.00000 0.00000 -0.00019 -0.00019 1.12311 D34 3.12920 0.00000 0.00000 -0.00022 -0.00022 3.12898 D35 -3.12241 0.00000 0.00000 -0.00018 -0.00018 -3.12259 D36 -1.11652 0.00000 0.00000 -0.00020 -0.00020 -1.11672 D37 2.44012 0.00000 0.00000 0.00020 0.00020 2.44031 D38 0.28332 0.00000 0.00000 0.00056 0.00056 0.28388 D39 2.76355 0.00000 0.00000 -0.00022 -0.00022 2.76333 D40 -1.51511 0.00000 0.00000 -0.00020 -0.00020 -1.51531 D41 0.58876 0.00000 0.00000 -0.00009 -0.00009 0.58867 D42 -0.78629 0.00000 0.00000 -0.00118 -0.00118 -0.78747 D43 1.21824 0.00000 0.00000 -0.00117 -0.00117 1.21707 D44 -2.96108 0.00000 0.00000 -0.00106 -0.00106 -2.96214 D45 0.98643 0.00000 0.00000 -0.00103 -0.00103 0.98540 D46 2.99096 0.00000 0.00000 -0.00102 -0.00102 2.98994 D47 -1.18836 0.00000 0.00000 -0.00091 -0.00091 -1.18927 D48 1.00681 0.00000 0.00000 -0.00023 -0.00023 1.00658 D49 -0.99900 0.00000 0.00000 -0.00035 -0.00035 -0.99935 D50 2.95463 0.00000 0.00000 -0.00038 -0.00038 2.95425 D51 -1.12283 0.00000 0.00000 -0.00016 -0.00016 -1.12299 D52 -3.12864 0.00000 0.00000 -0.00028 -0.00028 -3.12893 D53 0.82498 0.00000 0.00000 -0.00031 -0.00031 0.82467 D54 3.12285 -0.00001 0.00000 -0.00013 -0.00013 3.12272 D55 1.11704 0.00000 0.00000 -0.00025 -0.00025 1.11679 D56 -1.21252 0.00000 0.00000 -0.00028 -0.00028 -1.21280 D57 -0.00035 0.00000 0.00000 0.00027 0.00027 -0.00008 D58 -2.08863 0.00000 0.00000 0.00031 0.00031 -2.08832 D59 2.18081 0.00000 0.00000 0.00031 0.00031 2.18113 D60 -2.18159 0.00000 0.00000 0.00039 0.00039 -2.18120 D61 2.01332 0.00000 0.00000 0.00043 0.00043 2.01375 D62 -0.00042 0.00000 0.00000 0.00043 0.00043 0.00001 D63 2.08781 0.00000 0.00000 0.00039 0.00039 2.08820 D64 -0.00047 0.00000 0.00000 0.00044 0.00044 -0.00004 D65 -2.01421 0.00000 0.00000 0.00044 0.00044 -2.01378 D66 0.55520 0.00000 0.00000 0.00115 0.00115 0.55635 D67 -1.64289 0.00000 0.00000 0.00109 0.00109 -1.64180 D68 2.58459 0.00000 0.00000 0.00111 0.00111 2.58570 D69 -0.39384 0.00000 0.00000 -0.00074 -0.00074 -0.39459 D70 -0.90238 0.00000 0.00000 -0.00078 -0.00078 -0.90316 D71 0.44059 0.00000 0.00000 -0.00037 -0.00037 0.44022 D72 -1.88861 0.00000 0.00000 -0.00048 -0.00048 -1.88909 D73 2.17583 0.00000 0.00000 -0.00041 -0.00041 2.17542 D74 0.15298 0.00000 0.00000 -0.00043 -0.00043 0.15255 D75 1.88874 0.00000 0.00000 -0.00001 -0.00001 1.88873 D76 -2.17576 0.00000 0.00000 0.00005 0.00005 -2.17570 D77 -0.15289 0.00000 0.00000 0.00005 0.00005 -0.15284 D78 1.89174 0.00000 0.00000 0.00034 0.00034 1.89208 D79 -2.77772 0.00000 0.00000 -0.00090 -0.00090 -2.77862 D80 -0.09680 0.00000 0.00000 0.00066 0.00066 -0.09615 D81 -1.89167 0.00000 0.00000 -0.00007 -0.00007 -1.89174 D82 0.09656 0.00000 0.00000 0.00036 0.00036 0.09692 D83 2.77877 0.00000 0.00000 -0.00091 -0.00091 2.77786 D84 -1.44413 0.00000 0.00000 0.00067 0.00067 -1.44345 D85 -2.51441 0.00000 0.00000 0.00093 0.00093 -2.51348 D86 2.29497 0.00000 0.00000 -0.00123 -0.00123 2.29374 D87 1.22469 0.00000 0.00000 -0.00097 -0.00097 1.22371 D88 -0.00035 0.00000 0.00000 0.00034 0.00034 -0.00001 D89 -1.92008 0.00000 0.00000 -0.00029 -0.00029 -1.92037 D90 1.80716 0.00000 0.00000 0.00133 0.00133 1.80849 D91 1.91988 0.00000 0.00000 0.00000 0.00000 1.91988 D92 0.00015 0.00000 0.00000 -0.00063 -0.00063 -0.00048 D93 -2.55580 0.00000 0.00000 0.00099 0.00099 -2.55481 D94 -1.80897 0.00000 0.00000 0.00190 0.00190 -1.80707 D95 2.55449 0.00000 0.00000 0.00126 0.00126 2.55575 D96 -0.00146 0.00000 0.00000 0.00288 0.00288 0.00142 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-4.248134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5101 -DE/DX = 0.0 ! ! R8 R(3,20) 2.1415 -DE/DX = 0.0 ! ! R9 R(3,21) 2.3597 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0892 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5101 -DE/DX = 0.0 ! ! R12 R(4,22) 2.1425 -DE/DX = 0.0 ! ! R13 R(7,21) 2.4145 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1057 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R19 R(14,21) 2.3297 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0979 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0971 -DE/DX = 0.0 ! ! R22 R(15,18) 1.453 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4531 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4115 -DE/DX = 0.0 ! ! R25 R(19,22) 1.4114 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0733 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3993 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0441 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1458 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.8902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0422 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1479 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.8888 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.1199 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0017 -DE/DX = 0.0 ! ! A9 A(2,3,20) 97.5459 -DE/DX = 0.0 ! ! A10 A(2,3,21) 124.0314 -DE/DX = 0.0 ! ! A11 A(7,3,12) 115.5088 -DE/DX = 0.0 ! ! A12 A(7,3,20) 98.1052 -DE/DX = 0.0 ! ! A13 A(12,3,20) 95.2515 -DE/DX = 0.0 ! ! A14 A(12,3,21) 85.5861 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.1279 -DE/DX = 0.0 ! ! A16 A(1,4,9) 120.0031 -DE/DX = 0.0 ! ! A17 A(1,4,22) 97.5286 -DE/DX = 0.0 ! ! A18 A(8,4,9) 115.5141 -DE/DX = 0.0 ! ! A19 A(8,4,22) 98.1007 -DE/DX = 0.0 ! ! A20 A(9,4,22) 95.2379 -DE/DX = 0.0 ! ! A21 A(4,9,10) 111.0968 -DE/DX = 0.0 ! ! A22 A(4,9,11) 107.6392 -DE/DX = 0.0 ! ! A23 A(4,9,12) 112.8089 -DE/DX = 0.0 ! ! A24 A(10,9,11) 105.3424 -DE/DX = 0.0 ! ! A25 A(10,9,12) 110.4199 -DE/DX = 0.0 ! ! A26 A(11,9,12) 109.2048 -DE/DX = 0.0 ! ! A27 A(3,12,9) 112.8083 -DE/DX = 0.0 ! ! A28 A(3,12,13) 107.644 -DE/DX = 0.0 ! ! A29 A(3,12,14) 111.095 -DE/DX = 0.0 ! ! A30 A(9,12,13) 109.2072 -DE/DX = 0.0 ! ! A31 A(9,12,14) 110.4182 -DE/DX = 0.0 ! ! A32 A(13,12,14) 105.3396 -DE/DX = 0.0 ! ! A33 A(12,14,21) 97.2521 -DE/DX = 0.0 ! ! A34 A(16,15,17) 116.3554 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7154 -DE/DX = 0.0 ! ! A36 A(16,15,19) 108.7123 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.0677 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.0662 -DE/DX = 0.0 ! ! A39 A(18,15,19) 106.4962 -DE/DX = 0.0 ! ! A40 A(15,18,20) 107.1299 -DE/DX = 0.0 ! ! A41 A(15,19,22) 107.1289 -DE/DX = 0.0 ! ! A42 A(3,20,18) 101.9317 -DE/DX = 0.0 ! ! A43 A(3,20,22) 107.8661 -DE/DX = 0.0 ! ! A44 A(18,20,21) 111.5617 -DE/DX = 0.0 ! ! A45 A(18,20,22) 109.2129 -DE/DX = 0.0 ! ! A46 A(21,20,22) 131.7385 -DE/DX = 0.0 ! ! A47 A(3,21,14) 55.0986 -DE/DX = 0.0 ! ! A48 A(7,21,14) 63.5726 -DE/DX = 0.0 ! ! A49 A(7,21,20) 83.894 -DE/DX = 0.0 ! ! A50 A(14,21,20) 101.8722 -DE/DX = 0.0 ! ! A51 A(4,22,19) 101.907 -DE/DX = 0.0 ! ! A52 A(4,22,20) 107.8579 -DE/DX = 0.0 ! ! A53 A(4,22,23) 87.8383 -DE/DX = 0.0 ! ! A54 A(19,22,20) 109.2212 -DE/DX = 0.0 ! ! A55 A(19,22,23) 111.5773 -DE/DX = 0.0 ! ! A56 A(20,22,23) 131.7573 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0183 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -169.1341 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.1052 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0106 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 169.0423 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -35.4294 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 65.0946 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0035 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 155.5318 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -103.9442 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -169.067 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 35.445 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -65.1052 -DE/DX = 0.0 ! ! D14 D(1,2,3,21) -70.9754 -DE/DX = 0.0 ! ! D15 D(6,2,3,7) -0.0355 -DE/DX = 0.0 ! ! D16 D(6,2,3,12) -155.5235 -DE/DX = 0.0 ! ! D17 D(6,2,3,20) 103.9263 -DE/DX = 0.0 ! ! D18 D(6,2,3,21) 98.0561 -DE/DX = 0.0 ! ! D19 D(2,3,12,9) -33.7082 -DE/DX = 0.0 ! ! D20 D(2,3,12,13) 86.8401 -DE/DX = 0.0 ! ! D21 D(2,3,12,14) -158.3104 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 169.7216 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -69.7301 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 45.1194 -DE/DX = 0.0 ! ! D25 D(20,3,12,9) 68.1416 -DE/DX = 0.0 ! ! D26 D(20,3,12,13) -171.3101 -DE/DX = 0.0 ! ! D27 D(20,3,12,14) -56.4605 -DE/DX = 0.0 ! ! D28 D(21,3,12,9) 93.4193 -DE/DX = 0.0 ! ! D29 D(21,3,12,13) -146.0324 -DE/DX = 0.0 ! ! D30 D(21,3,12,14) -31.1829 -DE/DX = 0.0 ! ! D31 D(2,3,20,18) -57.6563 -DE/DX = 0.0 ! ! D32 D(2,3,20,22) 57.2731 -DE/DX = 0.0 ! ! D33 D(7,3,20,18) 64.3605 -DE/DX = 0.0 ! ! D34 D(7,3,20,22) 179.2899 -DE/DX = 0.0 ! ! D35 D(12,3,20,18) -178.901 -DE/DX = 0.0 ! ! D36 D(12,3,20,22) -63.9717 -DE/DX = 0.0 ! ! D37 D(2,3,21,14) 139.8084 -DE/DX = 0.0 ! ! D38 D(12,3,21,14) 16.2332 -DE/DX = 0.0 ! ! D39 D(1,4,9,10) 158.3397 -DE/DX = 0.0 ! ! D40 D(1,4,9,11) -86.8092 -DE/DX = 0.0 ! ! D41 D(1,4,9,12) 33.7334 -DE/DX = 0.0 ! ! D42 D(8,4,9,10) -45.0509 -DE/DX = 0.0 ! ! D43 D(8,4,9,11) 69.8002 -DE/DX = 0.0 ! ! D44 D(8,4,9,12) -169.6572 -DE/DX = 0.0 ! ! D45 D(22,4,9,10) 56.5182 -DE/DX = 0.0 ! ! D46 D(22,4,9,11) 171.3693 -DE/DX = 0.0 ! ! D47 D(22,4,9,12) -68.0882 -DE/DX = 0.0 ! ! D48 D(1,4,22,19) 57.6861 -DE/DX = 0.0 ! ! D49 D(1,4,22,20) -57.2383 -DE/DX = 0.0 ! ! D50 D(1,4,22,23) 169.2877 -DE/DX = 0.0 ! ! D51 D(8,4,22,19) -64.3335 -DE/DX = 0.0 ! ! D52 D(8,4,22,20) -179.2579 -DE/DX = 0.0 ! ! D53 D(8,4,22,23) 47.2681 -DE/DX = 0.0 ! ! D54 D(9,4,22,19) 178.9261 -DE/DX = 0.0 ! ! D55 D(9,4,22,20) 64.0017 -DE/DX = 0.0 ! ! D56 D(9,4,22,23) -69.4722 -DE/DX = 0.0 ! ! D57 D(4,9,12,3) -0.02 -DE/DX = 0.0 ! ! D58 D(4,9,12,13) -119.6698 -DE/DX = 0.0 ! ! D59 D(4,9,12,14) 124.9514 -DE/DX = 0.0 ! ! D60 D(10,9,12,3) -124.9956 -DE/DX = 0.0 ! ! D61 D(10,9,12,13) 115.3546 -DE/DX = 0.0 ! ! D62 D(10,9,12,14) -0.0242 -DE/DX = 0.0 ! ! D63 D(11,9,12,3) 119.6226 -DE/DX = 0.0 ! ! D64 D(11,9,12,13) -0.0272 -DE/DX = 0.0 ! ! D65 D(11,9,12,14) -115.4059 -DE/DX = 0.0 ! ! D66 D(3,12,14,21) 31.8103 -DE/DX = 0.0 ! ! D67 D(9,12,14,21) -94.1308 -DE/DX = 0.0 ! ! D68 D(13,12,14,21) 148.0863 -DE/DX = 0.0 ! ! D69 D(12,14,21,3) -22.5656 -DE/DX = 0.0 ! ! D70 D(12,14,21,7) -51.7027 -DE/DX = 0.0 ! ! D71 D(12,14,21,20) 25.2439 -DE/DX = 0.0 ! ! D72 D(16,15,18,20) -108.2094 -DE/DX = 0.0 ! ! D73 D(17,15,18,20) 124.6659 -DE/DX = 0.0 ! ! D74 D(19,15,18,20) 8.7652 -DE/DX = 0.0 ! ! D75 D(16,15,19,22) 108.2166 -DE/DX = 0.0 ! ! D76 D(17,15,19,22) -124.6617 -DE/DX = 0.0 ! ! D77 D(18,15,19,22) -8.7601 -DE/DX = 0.0 ! ! D78 D(15,18,20,3) 108.3887 -DE/DX = 0.0 ! ! D79 D(15,18,20,21) -159.1517 -DE/DX = 0.0 ! ! D80 D(15,18,20,22) -5.5465 -DE/DX = 0.0 ! ! D81 D(15,19,22,4) -108.3848 -DE/DX = 0.0 ! ! D82 D(15,19,22,20) 5.5326 -DE/DX = 0.0 ! ! D83 D(15,19,22,23) 159.2119 -DE/DX = 0.0 ! ! D84 D(18,20,21,7) -82.7423 -DE/DX = 0.0 ! ! D85 D(18,20,21,14) -144.065 -DE/DX = 0.0 ! ! D86 D(22,20,21,7) 131.4922 -DE/DX = 0.0 ! ! D87 D(22,20,21,14) 70.1695 -DE/DX = 0.0 ! ! D88 D(3,20,22,4) -0.0201 -DE/DX = 0.0 ! ! D89 D(3,20,22,19) -110.0124 -DE/DX = 0.0 ! ! D90 D(3,20,22,23) 103.5424 -DE/DX = 0.0 ! ! D91 D(18,20,22,4) 110.0009 -DE/DX = 0.0 ! ! D92 D(18,20,22,19) 0.0086 -DE/DX = 0.0 ! ! D93 D(18,20,22,23) -146.4366 -DE/DX = 0.0 ! ! D94 D(21,20,22,4) -103.6461 -DE/DX = 0.0 ! ! D95 D(21,20,22,19) 146.3617 -DE/DX = 0.0 ! ! D96 D(21,20,22,23) -0.0836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608519 -0.745817 1.427236 2 6 0 -0.584074 0.661047 1.477053 3 6 0 -0.965514 1.361128 0.340427 4 6 0 -1.012971 -1.350130 0.244614 5 1 0 -0.154279 -1.327741 2.223771 6 1 0 -0.111060 1.169109 2.312248 7 1 0 -0.792875 2.434671 0.276072 8 1 0 -0.877326 -2.421672 0.103987 9 6 0 -2.095251 -0.715660 -0.595894 10 1 0 -2.042363 -1.065804 -1.643336 11 1 0 -3.074016 -1.077716 -0.213899 12 6 0 -2.068124 0.825717 -0.541659 13 1 0 -3.034194 1.194270 -0.134430 14 1 0 -2.001232 1.246476 -1.561961 15 6 0 2.404673 -0.054530 0.319496 16 1 0 2.240650 -0.090468 1.404438 17 1 0 3.449364 -0.060824 -0.015641 18 8 0 1.769124 1.140599 -0.208786 19 8 0 1.728456 -1.186052 -0.291941 20 6 0 0.632681 0.721401 -0.933449 21 1 0 0.316756 1.467159 -1.637684 22 6 0 0.608389 -0.676827 -0.983471 23 1 0 0.266702 -1.359198 -1.738066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407958 0.000000 3 C 2.397460 1.388355 0.000000 4 C 1.388297 2.397434 2.713365 0.000000 5 H 1.086019 2.167392 3.381583 2.157525 0.000000 6 H 2.167407 1.086011 2.157555 3.381585 2.498790 7 H 3.387428 2.152137 1.089238 3.791325 4.284516 8 H 2.152147 3.387399 3.791208 1.089210 2.492583 9 C 2.510843 2.911372 2.542843 1.510078 3.477431 10 H 3.403926 3.852979 3.314350 2.169065 4.311379 11 H 2.980295 3.475979 3.271241 2.128932 3.811773 12 C 2.911480 2.510921 1.510129 2.542810 3.993468 13 H 3.476585 2.980654 2.129030 3.271542 4.496172 14 H 3.852815 3.403920 2.169087 3.314021 4.936557 15 C 3.283944 3.283991 3.655500 3.655745 3.434467 16 H 2.923656 2.923886 3.676783 3.676682 2.817417 17 H 4.360909 4.360946 4.651868 4.652148 4.427899 18 O 3.447944 2.934206 2.797948 3.761563 3.963523 19 O 2.934421 3.448030 3.761048 2.798256 3.145405 20 C 3.044033 2.700862 2.141550 2.896073 3.845300 21 H 3.891932 3.341093 2.359742 3.639826 4.790008 22 C 2.701320 3.044019 2.895364 2.142507 3.360320 23 H 3.340866 3.891298 3.638497 2.359802 3.984265 6 7 8 9 10 6 H 0.000000 7 H 2.492496 0.000000 8 H 4.284541 4.860125 0.000000 9 C 3.993327 3.518677 2.209898 0.000000 10 H 4.936741 4.183141 2.499765 1.105682 0.000000 11 H 4.495415 4.216697 2.594748 1.111299 1.762878 12 C 3.477472 2.209904 3.518578 1.542570 2.189111 13 H 3.812032 2.594343 4.217104 2.177705 2.892829 14 H 4.311408 2.500059 4.182566 2.189088 2.314078 15 C 3.434714 4.052446 4.052323 4.639434 4.965029 16 H 2.818012 4.105096 4.104566 4.815831 5.346439 17 H 4.428139 4.930434 4.930332 5.613222 5.815363 18 O 3.145078 2.910936 4.448742 4.304526 4.631802 19 O 3.963887 4.448526 2.910948 3.864504 4.007469 20 C 3.359783 2.535832 3.638036 3.101725 3.294526 21 H 3.984197 2.414502 4.425185 3.415817 3.461413 22 C 3.845367 3.637500 2.536612 2.731555 2.759205 23 H 4.789581 4.424127 2.414707 2.701392 2.329557 11 12 13 14 15 11 H 0.000000 12 C 2.177683 0.000000 13 H 2.273724 1.111287 0.000000 14 H 2.893097 1.105680 1.762834 0.000000 15 C 5.598879 4.639217 5.598824 4.964322 0.000000 16 H 5.642637 4.815831 5.642929 5.346074 1.097859 17 H 6.605140 5.612961 6.604991 5.814563 1.097149 18 O 5.327003 3.864509 4.804194 4.007229 1.453044 19 O 4.804328 4.303905 5.326686 4.630412 1.453088 20 C 4.182604 2.731067 3.782593 2.758301 2.304755 21 H 4.472235 2.701920 3.682813 2.329700 3.241217 22 C 3.783261 3.101058 4.182139 3.293003 2.304693 23 H 3.682759 3.414184 4.470768 3.458913 3.241395 16 17 18 19 20 16 H 0.000000 17 H 1.865072 0.000000 18 O 2.083352 2.074591 0.000000 19 O 2.083350 2.074610 2.328492 0.000000 20 C 2.951341 3.063977 1.411513 2.291426 0.000000 21 H 3.921999 3.844345 2.063436 3.292940 1.073271 22 C 2.951305 3.063869 2.291393 1.411408 1.399333 23 H 3.921923 3.844720 3.293169 2.063488 2.260584 21 22 23 21 H 0.000000 22 C 2.260469 0.000000 23 H 2.828583 1.073217 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600422 -0.704235 1.452397 2 6 0 -0.600287 0.703724 1.452604 3 6 0 -0.990219 1.356629 0.291055 4 6 0 -0.990829 -1.356736 0.290849 5 1 0 -0.138692 -1.249801 2.270077 6 1 0 -0.138616 1.248990 2.270507 7 1 0 -0.835842 2.430058 0.189284 8 1 0 -0.836379 -2.430066 0.188449 9 6 0 -2.081272 -0.771057 -0.574165 10 1 0 -2.019185 -1.156926 -1.608467 11 1 0 -3.054838 -1.136273 -0.182027 12 6 0 -2.080778 0.771512 -0.574283 13 1 0 -3.054272 1.137452 -0.182674 14 1 0 -2.018006 1.157151 -1.608629 15 6 0 2.403823 -0.000489 0.328325 16 1 0 2.237132 -0.001001 1.413456 17 1 0 3.449487 -0.000549 -0.003826 18 8 0 1.749465 1.164133 -0.243348 19 8 0 1.749002 -1.164359 -0.244458 20 6 0 0.622603 0.700102 -0.955545 21 1 0 0.296072 1.415017 -1.686425 22 6 0 0.622473 -0.699231 -0.956261 23 1 0 0.294855 -1.413565 -1.687143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533292 1.0814513 0.9943157 ********************************************************************** 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 -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63425 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48622 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38880 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95367 1 1 C 1S 0.07833 0.31893 -0.02260 0.34741 -0.26084 2 1PX 0.00693 -0.04183 -0.00275 0.00622 -0.03275 3 1PY 0.01519 0.05630 0.01636 0.08226 -0.06054 4 1PZ -0.03269 -0.10649 0.01278 0.00619 -0.00125 5 2 C 1S 0.07834 0.31892 0.02252 0.34696 -0.26137 6 1PX 0.00693 -0.04181 0.00278 0.00627 -0.03267 7 1PY -0.01518 -0.05625 0.01638 -0.08258 0.06016 8 1PZ -0.03270 -0.10652 -0.01275 0.00635 -0.00099 9 3 C 1S 0.07849 0.34279 0.04734 0.07147 -0.02364 10 1PX 0.01942 -0.03426 0.01571 0.03914 -0.12762 11 1PY -0.02806 -0.10654 0.00221 -0.03783 0.01321 12 1PZ -0.00058 0.01494 -0.00396 0.14884 -0.11345 13 4 C 1S 0.07846 0.34275 -0.04743 0.07236 -0.02250 14 1PX 0.01941 -0.03423 -0.01566 0.03918 -0.12767 15 1PY 0.02806 0.10656 0.00217 0.03776 -0.01318 16 1PZ -0.00057 0.01499 0.00397 0.14886 -0.11344 17 5 H 1S 0.02534 0.09112 -0.01100 0.14484 -0.11107 18 6 H 1S 0.02534 0.09112 0.01098 0.14464 -0.11130 19 7 H 1S 0.02764 0.10994 0.02648 0.00879 -0.00958 20 8 H 1S 0.02763 0.10991 -0.02650 0.00920 -0.00904 21 9 C 1S 0.05196 0.35852 -0.01644 -0.16194 0.36172 22 1PX 0.01963 0.06178 -0.00807 0.01093 -0.05255 23 1PY 0.00818 0.05600 0.01024 -0.02758 0.06870 24 1PZ 0.00953 0.05335 -0.00313 0.05531 -0.03075 25 10 H 1S 0.02105 0.13598 -0.00920 -0.09967 0.16277 26 11 H 1S 0.01688 0.13861 -0.00631 -0.06347 0.16950 27 12 C 1S 0.05197 0.35854 0.01628 -0.16243 0.36110 28 1PX 0.01963 0.06174 0.00806 0.01081 -0.05277 29 1PY -0.00819 -0.05602 0.01027 0.02729 -0.06904 30 1PZ 0.00953 0.05336 0.00311 0.05521 -0.03087 31 13 H 1S 0.01688 0.13861 0.00625 -0.06371 0.16923 32 14 H 1S 0.02106 0.13601 0.00913 -0.09991 0.16246 33 15 C 1S 0.32743 -0.12252 0.00015 0.32592 0.30484 34 1PX -0.15185 0.02440 0.00001 0.02603 0.03261 35 1PY 0.00006 0.00002 0.24857 0.00002 0.00008 36 1PZ -0.11813 0.03800 0.00009 0.03215 0.00047 37 16 H 1S 0.10656 -0.03308 0.00005 0.16316 0.12528 38 17 H 1S 0.09840 -0.04772 0.00005 0.15057 0.14905 39 18 O 1S 0.46968 -0.14643 0.62351 0.04743 0.07266 40 1PX -0.06627 -0.03276 -0.06257 0.16032 0.15761 41 1PY -0.21018 0.05235 -0.08804 -0.04674 -0.05151 42 1PZ -0.02421 -0.00928 -0.02665 0.13815 0.10537 43 19 O 1S 0.46989 -0.14667 -0.62335 0.04734 0.07242 44 1PX -0.06623 -0.03274 0.06258 0.16028 0.15749 45 1PY 0.21026 -0.05236 -0.08795 0.04652 0.05129 46 1PZ -0.02405 -0.00931 0.02662 0.13817 0.10536 47 20 C 1S 0.29770 0.08229 0.15949 -0.34027 -0.26040 48 1PX 0.13704 -0.09792 0.12182 0.00286 -0.00093 49 1PY -0.07184 -0.01737 0.11257 0.07170 0.05833 50 1PZ 0.09568 -0.00355 0.07643 0.05888 0.00783 51 21 H 1S 0.07466 0.05558 0.06661 -0.15773 -0.09798 52 22 C 1S 0.29777 0.08218 -0.15942 -0.34015 -0.26018 53 1PX 0.13712 -0.09795 -0.12174 0.00281 -0.00105 54 1PY 0.07166 0.01747 0.11277 -0.07184 -0.05849 55 1PZ 0.09581 -0.00358 -0.07634 0.05879 0.00778 56 23 H 1S 0.07466 0.05558 -0.06660 -0.15760 -0.09778 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.22651 -0.04012 -0.13041 0.27369 -0.19909 2 1PX 0.03162 0.01985 0.01667 0.02372 -0.07302 3 1PY 0.16125 -0.00346 0.08829 -0.18276 -0.22223 4 1PZ 0.09488 -0.00559 0.01038 -0.01479 -0.21609 5 2 C 1S 0.22647 -0.04030 0.13062 -0.27360 -0.19912 6 1PX -0.03160 0.01986 -0.01660 -0.02373 -0.07296 7 1PY 0.16129 0.00333 0.08809 -0.18282 0.22228 8 1PZ -0.09483 -0.00555 -0.01021 0.01483 -0.21602 9 3 C 1S 0.45044 -0.01743 0.08659 -0.05588 0.36695 10 1PX -0.02357 0.03108 -0.02986 -0.18347 0.01675 11 1PY 0.01793 -0.00427 -0.00691 0.00340 0.13521 12 1PZ 0.01946 -0.02978 0.10400 -0.23222 -0.02721 13 4 C 1S -0.45036 -0.01724 -0.08690 0.05574 0.36694 14 1PX 0.02334 0.03107 0.02978 0.18353 0.01684 15 1PY 0.01793 0.00423 -0.00673 0.00333 -0.13521 16 1PZ -0.01947 -0.02966 -0.10394 0.23221 -0.02725 17 5 H 1S -0.10205 -0.01390 -0.07691 0.17636 -0.13886 18 6 H 1S 0.10204 -0.01400 0.07703 -0.17630 -0.13888 19 7 H 1S 0.21565 -0.00753 0.02295 -0.02657 0.25165 20 8 H 1S -0.21564 -0.00742 -0.02317 0.02647 0.25166 21 9 C 1S -0.24912 -0.05796 -0.00987 -0.35331 -0.14476 22 1PX -0.06398 0.03200 0.00614 0.02919 0.16661 23 1PY 0.14721 -0.00952 0.00655 0.19066 -0.15115 24 1PZ -0.05245 -0.01770 -0.03335 0.03591 0.11403 25 10 H 1S -0.11784 -0.01046 0.01818 -0.21517 -0.09229 26 11 H 1S -0.11711 -0.04283 -0.01534 -0.19978 -0.09841 27 12 C 1S 0.24965 -0.05800 0.00994 0.35338 -0.14465 28 1PX 0.06394 0.03202 -0.00623 -0.02912 0.16665 29 1PY 0.14708 0.00948 0.00641 0.19063 0.15112 30 1PZ 0.05249 -0.01774 0.03328 -0.03601 0.11408 31 13 H 1S 0.11739 -0.04286 0.01536 0.19984 -0.09834 32 14 H 1S 0.11803 -0.01044 -0.01814 0.21522 -0.09224 33 15 C 1S 0.00077 0.44580 0.00006 -0.00004 0.03931 34 1PX 0.00008 0.09701 0.00007 0.00000 0.02292 35 1PY -0.06679 -0.00012 0.28199 0.06822 0.00013 36 1PZ 0.00002 0.08250 0.00016 0.00002 0.01774 37 16 H 1S 0.00035 0.23522 0.00004 -0.00002 0.01921 38 17 H 1S 0.00037 0.23735 0.00003 -0.00002 0.02863 39 18 O 1S -0.09221 -0.37010 0.11788 0.03483 0.03690 40 1PX -0.05331 0.09850 0.30251 0.08125 0.01451 41 1PY 0.02186 -0.16922 -0.06461 -0.01492 0.03681 42 1PZ -0.02360 0.07991 0.23238 0.04219 0.03687 43 19 O 1S 0.09234 -0.36998 -0.11802 -0.03472 0.03681 44 1PX 0.05407 0.09858 -0.30256 -0.08123 0.01420 45 1PY 0.02207 0.16914 -0.06424 -0.01489 -0.03692 46 1PZ 0.02421 0.08012 -0.23244 -0.04222 0.03661 47 20 C 1S 0.08261 0.24790 -0.34471 -0.06171 -0.04223 48 1PX -0.05080 -0.12913 -0.02478 -0.01351 -0.06125 49 1PY 0.05964 -0.21357 -0.23464 -0.04147 0.08066 50 1PZ 0.00342 -0.09971 0.04231 -0.01752 0.03669 51 21 H 1S 0.07455 0.10066 -0.25989 -0.02606 0.01389 52 22 C 1S -0.08381 0.24790 0.34479 0.06166 -0.04199 53 1PX 0.05068 -0.12910 0.02460 0.01349 -0.06117 54 1PY 0.05939 0.21371 -0.23459 -0.04151 -0.08085 55 1PZ -0.00323 -0.09948 -0.04251 0.01742 0.03657 56 23 H 1S -0.07508 0.10067 0.25994 0.02606 0.01412 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63425 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.05637 -0.00350 -0.03815 -0.21858 -0.01564 2 1PX 0.08934 0.15546 -0.01918 -0.04430 -0.08026 3 1PY -0.03119 -0.11687 0.17270 0.12286 -0.05485 4 1PZ 0.16898 0.13713 -0.17099 -0.14091 -0.04047 5 2 C 1S 0.05638 -0.00350 -0.03821 0.21863 -0.01536 6 1PX 0.08933 0.15545 -0.01921 0.04437 -0.08016 7 1PY 0.03113 0.11679 -0.17268 0.12276 0.05504 8 1PZ 0.16901 0.13715 -0.17109 0.14093 -0.04019 9 3 C 1S -0.01956 0.00390 -0.05527 -0.21927 -0.01743 10 1PX 0.04721 0.08966 0.03974 -0.04690 -0.05529 11 1PY 0.14475 0.18801 -0.24653 -0.16947 -0.00426 12 1PZ -0.05181 -0.04188 -0.07118 0.13960 0.12719 13 4 C 1S -0.01956 0.00393 -0.05533 0.21933 -0.01709 14 1PX 0.04712 0.08960 0.03972 0.04697 -0.05515 15 1PY -0.14471 -0.18811 0.24653 -0.16945 0.00417 16 1PZ -0.05187 -0.04199 -0.07107 -0.13980 0.12703 17 5 H 1S 0.14206 0.14872 -0.16085 -0.23335 -0.03060 18 6 H 1S 0.14207 0.14868 -0.16092 0.23336 -0.03023 19 7 H 1S 0.09551 0.13324 -0.17540 -0.23891 -0.02360 20 8 H 1S 0.09549 0.13332 -0.17539 0.23899 -0.02339 21 9 C 1S -0.00587 0.01753 -0.00520 -0.17286 0.00349 22 1PX -0.00583 -0.06968 0.17208 0.17860 -0.25735 23 1PY -0.06734 -0.07303 0.13833 0.06648 0.01854 24 1PZ -0.14637 -0.15191 -0.00253 0.06915 0.26334 25 10 H 1S 0.11124 0.11459 -0.02556 -0.13279 -0.18427 26 11 H 1S -0.01655 0.03088 -0.13465 -0.18378 0.21538 27 12 C 1S -0.00593 0.01755 -0.00521 0.17284 0.00375 28 1PX -0.00578 -0.06966 0.17206 -0.17807 -0.25776 29 1PY 0.06729 0.07306 -0.13844 0.06656 -0.01822 30 1PZ -0.14636 -0.15188 -0.00253 -0.06970 0.26320 31 13 H 1S -0.01654 0.03097 -0.13473 0.18340 0.21569 32 14 H 1S 0.11120 0.11454 -0.02551 0.13308 -0.18411 33 15 C 1S 0.09629 0.00951 0.03689 -0.00008 0.12410 34 1PX 0.26680 -0.28869 -0.05813 -0.00011 0.19082 35 1PY -0.00010 -0.00012 -0.00026 -0.16695 -0.00035 36 1PZ 0.09169 0.34002 0.35278 -0.00032 0.27742 37 16 H 1S 0.09465 0.25507 0.25139 -0.00020 0.23559 38 17 H 1S 0.19934 -0.24030 -0.08233 -0.00004 0.13925 39 18 O 1S 0.14879 -0.07000 0.10819 0.02492 -0.07296 40 1PX 0.08791 -0.24904 -0.10166 -0.14120 -0.24230 41 1PY 0.26454 -0.04488 0.20136 0.04046 0.08595 42 1PZ -0.05526 0.19868 0.18912 -0.12612 -0.14528 43 19 O 1S 0.14881 -0.07001 0.10818 -0.02483 -0.07307 44 1PX 0.08784 -0.24899 -0.10152 0.14154 -0.24206 45 1PY -0.26457 0.04480 -0.20150 0.04044 -0.08558 46 1PZ -0.05547 0.19874 0.18912 0.12625 -0.14513 47 20 C 1S 0.06105 -0.01201 0.03058 -0.04217 0.04320 48 1PX -0.09776 -0.01022 -0.16196 0.12383 0.17903 49 1PY 0.25571 0.00597 0.10674 -0.03096 0.14725 50 1PZ -0.21777 0.18951 0.04919 0.05829 0.02766 51 21 H 1S 0.25943 -0.07179 0.07362 -0.09669 0.02680 52 22 C 1S 0.06103 -0.01202 0.03057 0.04208 0.04333 53 1PX -0.09793 -0.01023 -0.16218 -0.12397 0.17870 54 1PY -0.25548 -0.00615 -0.10679 -0.03061 -0.14740 55 1PZ -0.21798 0.18945 0.04896 -0.05839 0.02744 56 23 H 1S 0.25944 -0.07168 0.07385 0.09667 0.02693 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50294 -0.49928 1 1 C 1S -0.09952 0.00563 0.00213 0.02657 -0.04417 2 1PX -0.06427 0.04413 0.01798 -0.14626 0.11339 3 1PY 0.05506 0.05096 -0.29064 0.02207 -0.18230 4 1PZ -0.09877 -0.07276 -0.24684 -0.25125 0.18352 5 2 C 1S 0.09954 0.00543 0.00217 -0.02637 -0.04429 6 1PX 0.06428 0.04399 0.01807 0.14556 0.11420 7 1PY 0.05470 -0.05107 0.29071 0.02164 0.18233 8 1PZ 0.09874 -0.07304 -0.24682 0.25045 0.18485 9 3 C 1S -0.12088 0.01425 -0.01831 -0.07817 0.01459 10 1PX 0.05742 0.08514 0.27314 0.11105 -0.04573 11 1PY -0.06463 -0.03479 -0.03114 0.41155 -0.01451 12 1PZ -0.00123 -0.04445 0.29783 -0.09848 -0.10368 13 4 C 1S 0.12088 0.01401 -0.01831 0.07809 0.01499 14 1PX -0.05741 0.08519 0.27320 -0.11069 -0.04641 15 1PY -0.06447 0.03482 0.03079 0.41157 0.01648 16 1PZ 0.00098 -0.04451 0.29778 0.09938 -0.10306 17 5 H 1S -0.14110 -0.04137 -0.02452 -0.18087 0.18442 18 6 H 1S 0.14097 -0.04170 -0.02452 0.18016 0.18535 19 7 H 1S -0.09697 -0.00470 -0.02658 0.28397 -0.00495 20 8 H 1S 0.09687 -0.00481 -0.02643 -0.28405 -0.00628 21 9 C 1S -0.03410 0.01711 -0.01053 0.03479 0.05858 22 1PX 0.03146 0.17932 -0.21814 0.07730 0.14398 23 1PY 0.00615 0.04679 0.24550 0.01369 0.19068 24 1PZ 0.10693 -0.24160 -0.20746 0.22302 0.14846 25 10 H 1S -0.09819 0.15933 0.06643 -0.13797 -0.12715 26 11 H 1S -0.01176 -0.17565 0.02270 0.02207 -0.06985 27 12 C 1S 0.03413 0.01705 -0.01054 -0.03502 0.05842 28 1PX -0.03108 0.17938 -0.21818 -0.07766 0.14365 29 1PY 0.00619 -0.04696 -0.24542 0.01420 -0.19069 30 1PZ -0.10713 -0.24134 -0.20744 -0.22399 0.14715 31 13 H 1S 0.01153 -0.17563 0.02269 -0.02202 -0.07019 32 14 H 1S 0.09834 0.15916 0.06639 0.13867 -0.12624 33 15 C 1S 0.00008 0.09145 -0.02494 0.00016 -0.05315 34 1PX 0.00019 0.28168 0.06763 -0.00094 0.29759 35 1PY 0.32447 -0.00020 0.00015 -0.07698 -0.00028 36 1PZ 0.00035 -0.06248 -0.04601 -0.00023 0.05263 37 16 H 1S 0.00016 -0.02242 -0.05661 0.00003 -0.01623 38 17 H 1S 0.00008 0.25984 0.04671 -0.00056 0.18400 39 18 O 1S -0.07577 -0.13704 0.04701 0.04387 0.09164 40 1PX 0.26880 -0.22112 0.06216 -0.01506 -0.01148 41 1PY -0.11738 -0.07355 0.07407 0.12579 0.21981 42 1PZ 0.16600 -0.25095 0.05363 0.01561 0.01382 43 19 O 1S 0.07560 -0.13718 0.04714 -0.04446 0.09139 44 1PX -0.26922 -0.22080 0.06202 0.01513 -0.01139 45 1PY -0.11720 0.07409 -0.07439 0.12722 -0.21909 46 1PZ -0.16634 -0.25084 0.05343 -0.01554 0.01338 47 20 C 1S 0.18090 -0.06146 0.02401 -0.06262 0.04889 48 1PX -0.19476 0.18878 -0.07554 0.00141 -0.04482 49 1PY 0.11173 0.14486 -0.07094 -0.01306 -0.28148 50 1PZ -0.22517 0.20810 0.01163 0.01343 0.16313 51 21 H 1S 0.30389 -0.09537 -0.01359 -0.03301 -0.18985 52 22 C 1S -0.18097 -0.06134 0.02384 0.06230 0.04920 53 1PX 0.19515 0.18868 -0.07542 -0.00116 -0.04460 54 1PY 0.11126 -0.14518 0.07102 -0.01478 0.28128 55 1PZ 0.22539 0.20770 0.01175 -0.01437 0.16318 56 23 H 1S -0.30399 -0.09510 -0.01372 0.03412 -0.18960 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48622 -0.46379 -0.46172 -0.44394 1 1 C 1S 0.02569 -0.01411 -0.02698 0.02860 0.03399 2 1PX -0.02547 0.04239 -0.04210 -0.23671 0.01109 3 1PY 0.24704 0.00554 -0.00391 -0.15535 -0.01087 4 1PZ -0.10711 0.01552 0.07923 0.02170 0.03181 5 2 C 1S 0.02565 0.01415 0.02693 0.02861 -0.03403 6 1PX -0.02522 -0.04251 0.04247 -0.23673 -0.01065 7 1PY -0.24699 0.00557 -0.00395 0.15538 -0.01149 8 1PZ -0.10687 -0.01563 -0.07931 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0.00086 0.00107 0.27488 16 1PZ 0.23126 0.02697 -0.04099 0.06902 0.05524 17 5 H 1S -0.18091 0.01244 -0.00925 0.08172 0.23761 18 6 H 1S -0.18090 0.01223 0.00955 -0.08129 0.23770 19 7 H 1S -0.04466 0.08728 0.01036 0.14813 0.38150 20 8 H 1S -0.04448 0.08732 -0.00917 -0.14726 0.38161 21 9 C 1S -0.06473 -0.10247 -0.05727 -0.07721 -0.17664 22 1PX 0.03212 0.05447 -0.05742 -0.19816 0.10724 23 1PY 0.03038 0.04874 0.01445 0.02289 0.07123 24 1PZ -0.19367 -0.05663 0.12581 0.30440 0.01466 25 10 H 1S -0.11459 0.00067 0.14014 0.35373 0.13510 26 11 H 1S 0.15580 0.14850 -0.05028 -0.21460 0.20198 27 12 C 1S -0.06470 -0.10303 0.05585 0.07706 -0.17701 28 1PX 0.03239 0.05412 0.05816 0.19833 0.10678 29 1PY -0.03041 -0.04892 0.01371 0.02269 -0.07127 30 1PZ -0.19372 -0.05557 -0.12635 -0.30425 0.01540 31 13 H 1S 0.15598 0.14826 0.05217 0.21468 0.20165 32 14 H 1S -0.11471 0.00179 -0.13992 -0.35352 0.13597 33 15 C 1S -0.03178 0.07610 0.00043 -0.00005 -0.01210 34 1PX 0.00822 -0.01279 -0.00010 0.00001 0.00095 35 1PY 0.00000 0.00042 -0.06356 0.01200 -0.00002 36 1PZ -0.01521 -0.03005 -0.00022 0.00007 0.02885 37 16 H 1S 0.03520 -0.02375 -0.00013 -0.00003 -0.02318 38 17 H 1S 0.00812 -0.04010 -0.00022 0.00004 0.01183 39 18 O 1S -0.00106 -0.00335 0.02484 -0.00693 -0.00071 40 1PX 0.01359 -0.06043 -0.00422 0.00713 0.02362 41 1PY -0.00961 0.04970 -0.05616 0.01271 -0.01500 42 1PZ 0.02199 -0.05404 0.02752 -0.00861 0.01385 43 19 O 1S -0.00106 -0.00306 -0.02490 0.00694 -0.00071 44 1PX 0.01359 -0.06048 0.00349 -0.00700 0.02363 45 1PY 0.00959 -0.04899 -0.05676 0.01281 0.01498 46 1PZ 0.02197 -0.05367 -0.02817 0.00870 0.01384 47 20 C 1S 0.06863 -0.28830 0.10488 -0.02781 0.08286 48 1PX 0.00147 0.06328 -0.11870 0.01795 -0.01276 49 1PY 0.06521 -0.26592 0.33859 -0.07789 0.08401 50 1PZ -0.05054 0.17507 -0.28394 0.09600 -0.04701 51 21 H 1S -0.11090 0.48167 -0.46421 0.12988 -0.14701 52 22 C 1S 0.06856 -0.28684 -0.10827 0.02834 0.08284 53 1PX 0.00133 0.06232 0.11976 -0.01816 -0.01290 54 1PY -0.06518 0.26178 0.34143 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1S 0.16392 -0.10120 0.09610 0.25960 0.41166 18 6 H 1S -0.16396 -0.10079 -0.09635 -0.25832 0.41027 19 7 H 1S 0.21888 0.32335 -0.02729 -0.35923 -0.13952 20 8 H 1S -0.21886 0.32301 0.02773 0.35931 -0.14158 21 9 C 1S -0.14402 0.28991 0.35754 -0.10988 0.16102 22 1PX 0.17270 -0.11034 -0.17355 0.06849 -0.01498 23 1PY 0.01882 -0.18682 -0.07780 -0.07547 -0.09197 24 1PZ -0.20609 -0.07614 -0.12899 0.01661 -0.03422 25 10 H 1S -0.08186 -0.27154 -0.32688 0.05083 -0.13129 26 11 H 1S 0.31054 -0.27253 -0.32977 0.08892 -0.11009 27 12 C 1S 0.14391 0.29028 -0.35713 0.11060 0.16009 28 1PX -0.17273 -0.11050 0.17331 -0.06859 -0.01487 29 1PY 0.01892 0.18706 -0.07763 -0.07498 0.09241 30 1PZ 0.20591 -0.07630 0.12894 -0.01686 -0.03463 31 13 H 1S -0.31039 -0.27302 0.32940 -0.08939 -0.10951 32 14 H 1S 0.08185 -0.27184 0.32646 -0.05151 -0.13114 33 15 C 1S 0.00002 -0.00031 0.00000 0.00003 0.01391 34 1PX -0.00001 0.00088 -0.00001 0.00000 -0.00217 35 1PY -0.00870 0.00000 -0.00803 0.00699 -0.00002 36 1PZ 0.00000 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0.00413 56 23 H 1S 0.07052 0.03491 0.07031 -0.02583 0.03612 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.00587 2 1PX 0.19471 3 1PY -0.22529 4 1PZ 0.36310 5 2 C 1S 0.00400 6 1PX -0.19518 7 1PY -0.22662 8 1PZ -0.36376 9 3 C 1S -0.06521 10 1PX 0.04438 11 1PY 0.25877 12 1PZ -0.06568 13 4 C 1S 0.06585 14 1PX -0.04371 15 1PY 0.25853 16 1PZ 0.06685 17 5 H 1S -0.39122 18 6 H 1S 0.39366 19 7 H 1S -0.17132 20 8 H 1S 0.17077 21 9 C 1S -0.09192 22 1PX -0.03126 23 1PY -0.03893 24 1PZ -0.07056 25 10 H 1S -0.00377 26 11 H 1S 0.04381 27 12 C 1S 0.09272 28 1PX 0.03118 29 1PY -0.03846 30 1PZ 0.07031 31 13 H 1S -0.04430 32 14 H 1S 0.00304 33 15 C 1S 0.00003 34 1PX 0.00000 35 1PY -0.00035 36 1PZ 0.00003 37 16 H 1S -0.00007 38 17 H 1S 0.00000 39 18 O 1S 0.00029 40 1PX 0.00080 41 1PY 0.00032 42 1PZ -0.00203 43 19 O 1S -0.00028 44 1PX -0.00083 45 1PY 0.00032 46 1PZ 0.00199 47 20 C 1S 0.00297 48 1PX -0.00580 49 1PY -0.00579 50 1PZ 0.00642 51 21 H 1S 0.00338 52 22 C 1S -0.00308 53 1PX 0.00579 54 1PY -0.00568 55 1PZ 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31 13 H 1S 0.07276 -0.00576 -0.03991 -0.00107 -0.03055 32 14 H 1S -0.04716 0.02824 -0.02639 -0.00819 0.00980 33 15 C 1S -0.01089 0.00006 0.00064 0.00133 0.00596 34 1PX -0.00178 0.00058 0.00127 -0.00254 -0.00964 35 1PY 0.00807 0.00072 -0.00355 0.00310 0.01647 36 1PZ -0.00309 -0.00336 -0.00558 -0.00274 -0.01565 37 16 H 1S 0.00432 -0.00038 0.00441 0.00346 0.01064 38 17 H 1S 0.01004 -0.00154 -0.00332 -0.00283 -0.00744 39 18 O 1S -0.00654 -0.00010 0.00280 -0.00319 -0.00868 40 1PX 0.02546 -0.00115 -0.01374 0.02942 0.07240 41 1PY 0.00971 0.00066 -0.00623 -0.00034 0.01543 42 1PZ 0.00223 -0.00070 -0.00454 -0.03083 -0.07947 43 19 O 1S -0.00267 0.00045 0.00146 0.00098 0.00556 44 1PX -0.04431 0.00523 0.02402 -0.00506 -0.01159 45 1PY -0.00373 0.00147 0.00177 0.00113 0.00930 46 1PZ 0.06611 -0.00836 -0.03522 -0.00028 -0.01183 47 20 C 1S -0.00698 0.00368 -0.00019 0.02930 0.12739 48 1PX 0.01424 -0.00434 -0.01322 -0.09396 -0.25830 49 1PY -0.01645 0.00613 0.00798 0.02356 0.08476 50 1PZ 0.03723 -0.00145 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C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857827 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870732 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786560 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873675 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871897 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425936 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425826 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993842 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825353 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993875 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825321 Mulliken charges: 1 1 C -0.174378 2 C -0.174576 3 C -0.096519 4 C -0.096768 5 H 0.143302 6 H 0.143321 7 H 0.132051 8 H 0.132073 9 C -0.264524 10 H 0.129263 11 H 0.142178 12 C -0.264580 13 H 0.142173 14 H 0.129268 15 C 0.213440 16 H 0.126325 17 H 0.128103 18 O -0.425936 19 O -0.425826 20 C 0.006158 21 H 0.174647 22 C 0.006125 23 H 0.174679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031076 2 C -0.031255 3 C 0.035533 4 C 0.035305 9 C 0.006917 12 C 0.006861 15 C 0.467868 18 O -0.425936 19 O -0.425826 20 C 0.180805 22 C 0.180804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1536 Y= 0.0001 Z= -0.8201 Tot= 1.4154 N-N= 3.821423641970D+02 E-N=-6.880773160666D+02 KE=-3.752894026937D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023692 2 O -1.086771 -1.118409 3 O -1.057411 -0.868339 4 O -0.964280 -0.969581 5 O -0.953674 -0.967511 6 O -0.944925 -0.984038 7 O -0.867809 -0.803182 8 O -0.801060 -0.735987 9 O -0.787716 -0.817659 10 O -0.765503 -0.794924 11 O -0.658263 -0.633342 12 O -0.634246 -0.606784 13 O -0.621550 -0.602744 14 O -0.602478 -0.640980 15 O -0.583671 -0.555607 16 O -0.567796 -0.543439 17 O -0.552634 -0.507325 18 O -0.528805 -0.499505 19 O -0.502938 -0.527598 20 O -0.499281 -0.493964 21 O -0.493852 -0.487844 22 O -0.486216 -0.342760 23 O -0.463790 -0.415833 24 O -0.461717 -0.470797 25 O -0.443936 -0.403913 26 O -0.429388 -0.448082 27 O -0.423915 -0.445382 28 O -0.388795 -0.382059 29 O -0.308451 -0.370854 30 O -0.298957 -0.302334 31 V 0.016330 -0.300406 32 V 0.017870 -0.285209 33 V 0.061146 -0.190742 34 V 0.083466 -0.151132 35 V 0.089343 -0.257396 36 V 0.113459 -0.133737 37 V 0.143965 -0.214547 38 V 0.148815 -0.227470 39 V 0.162434 -0.159711 40 V 0.168111 -0.154229 41 V 0.173744 -0.219010 42 V 0.184890 -0.270752 43 V 0.185579 -0.196647 44 V 0.188632 -0.267240 45 V 0.192296 -0.245693 46 V 0.199765 -0.226002 47 V 0.207496 -0.259820 48 V 0.208363 -0.240242 49 V 0.212164 -0.257047 50 V 0.217984 -0.270276 51 V 0.219141 -0.261650 52 V 0.227083 -0.263246 53 V 0.230033 -0.261828 54 V 0.236027 -0.243499 55 V 0.239531 -0.246720 56 V 0.241070 -0.215529 Total kinetic energy from orbitals=-3.752894026937D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C9H12O2|FM1914|06-Feb-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6085187534, -0.7458172517,1.4272357658|C,-0.5840736045,0.6610471426,1.4770532549|C ,-0.9655136326,1.3611275648,0.3404267296|C,-1.0129707862,-1.3501295696 ,0.2446141669|H,-0.1542790984,-1.3277409198,2.2237711014|H,-0.11105950 56,1.1691085516,2.3122481037|H,-0.7928753326,2.4346705298,0.27607162|H ,-0.8773264034,-2.4216723187,0.1039865485|C,-2.0952509181,-0.715660307 7,-0.595893663|H,-2.0423632473,-1.0658042689,-1.6433355086|H,-3.074016 1627,-1.0777160002,-0.2138991144|C,-2.068124174,0.8257168486,-0.541659 4301|H,-3.0341943983,1.1942702678,-0.1344299977|H,-2.0012320093,1.2464 763556,-1.5619612732|C,2.4046727169,-0.0545303116,0.3194959451|H,2.240 6500592,-0.090468068,1.4044382036|H,3.4493642851,-0.0608235573,-0.0156 405026|O,1.7691242908,1.1405990256,-0.2087855904|O,1.7284561157,-1.186 0518637,-0.2919407727|C,0.6326806095,0.7214008333,-0.9334494209|H,0.31 67559541,1.467159365,-1.6376840317|C,0.608389251,-0.676826793,-0.98347 08305|H,0.266701744,-1.3591982545,-1.7380663037||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0061537|RMSD=7.484e-009|RMSF=1.355e-005|Dipole=-0. 4545671,0.0191982,-0.321067|PG=C01 [X(C9H12O2)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 13:46:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6085187534,-0.7458172517,1.4272357658 C,0,-0.5840736045,0.6610471426,1.4770532549 C,0,-0.9655136326,1.3611275648,0.3404267296 C,0,-1.0129707862,-1.3501295696,0.2446141669 H,0,-0.1542790984,-1.3277409198,2.2237711014 H,0,-0.1110595056,1.1691085516,2.3122481037 H,0,-0.7928753326,2.4346705298,0.27607162 H,0,-0.8773264034,-2.4216723187,0.1039865485 C,0,-2.0952509181,-0.7156603077,-0.595893663 H,0,-2.0423632473,-1.0658042689,-1.6433355086 H,0,-3.0740161627,-1.0777160002,-0.2138991144 C,0,-2.068124174,0.8257168486,-0.5416594301 H,0,-3.0341943983,1.1942702678,-0.1344299977 H,0,-2.0012320093,1.2464763556,-1.5619612732 C,0,2.4046727169,-0.0545303116,0.3194959451 H,0,2.2406500592,-0.090468068,1.4044382036 H,0,3.4493642851,-0.0608235573,-0.0156405026 O,0,1.7691242908,1.1405990256,-0.2087855904 O,0,1.7284561157,-1.1860518637,-0.2919407727 C,0,0.6326806095,0.7214008333,-0.9334494209 H,0,0.3167559541,1.467159365,-1.6376840317 C,0,0.608389251,-0.676826793,-0.9834708305 H,0,0.266701744,-1.3591982545,-1.7380663037 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.1415 calculate D2E/DX2 analytically ! ! R9 R(3,21) 2.3597 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.5101 calculate D2E/DX2 analytically ! ! R12 R(4,22) 2.1425 calculate D2E/DX2 analytically ! ! R13 R(7,21) 2.4145 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(14,21) 2.3297 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0979 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0971 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.453 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.4115 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.4114 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0733 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3993 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0441 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1458 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.8902 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0422 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1479 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8888 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.1199 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0017 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 97.5459 calculate D2E/DX2 analytically ! ! A10 A(2,3,21) 124.0314 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 115.5088 calculate D2E/DX2 analytically ! ! A12 A(7,3,20) 98.1052 calculate D2E/DX2 analytically ! ! A13 A(12,3,20) 95.2515 calculate D2E/DX2 analytically ! ! A14 A(12,3,21) 85.5861 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.1279 calculate D2E/DX2 analytically ! ! A16 A(1,4,9) 120.0031 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 97.5286 calculate D2E/DX2 analytically ! ! A18 A(8,4,9) 115.5141 calculate D2E/DX2 analytically ! ! A19 A(8,4,22) 98.1007 calculate D2E/DX2 analytically ! ! A20 A(9,4,22) 95.2379 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 111.0968 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 107.6392 calculate D2E/DX2 analytically ! ! A23 A(4,9,12) 112.8089 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 105.3424 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 110.4199 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 109.2048 calculate D2E/DX2 analytically ! ! A27 A(3,12,9) 112.8083 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 107.644 calculate D2E/DX2 analytically ! ! A29 A(3,12,14) 111.095 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 109.2072 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 110.4182 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 105.3396 calculate D2E/DX2 analytically ! ! A33 A(12,14,21) 97.2521 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 116.3554 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7154 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 108.7123 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.0677 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.0662 calculate D2E/DX2 analytically ! ! A39 A(18,15,19) 106.4962 calculate D2E/DX2 analytically ! ! A40 A(15,18,20) 107.1299 calculate D2E/DX2 analytically ! ! A41 A(15,19,22) 107.1289 calculate D2E/DX2 analytically ! ! A42 A(3,20,18) 101.9317 calculate D2E/DX2 analytically ! ! A43 A(3,20,22) 107.8661 calculate D2E/DX2 analytically ! ! A44 A(18,20,21) 111.5617 calculate D2E/DX2 analytically ! ! A45 A(18,20,22) 109.2129 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 131.7385 calculate D2E/DX2 analytically ! ! A47 A(3,21,14) 55.0986 calculate D2E/DX2 analytically ! ! A48 A(7,21,14) 63.5726 calculate D2E/DX2 analytically ! ! A49 A(7,21,20) 83.894 calculate D2E/DX2 analytically ! ! A50 A(14,21,20) 101.8722 calculate D2E/DX2 analytically ! ! A51 A(4,22,19) 101.907 calculate D2E/DX2 analytically ! ! A52 A(4,22,20) 107.8579 calculate D2E/DX2 analytically ! ! A53 A(4,22,23) 87.8383 calculate D2E/DX2 analytically ! ! A54 A(19,22,20) 109.2212 calculate D2E/DX2 analytically ! ! A55 A(19,22,23) 111.5773 calculate D2E/DX2 analytically ! ! A56 A(20,22,23) 131.7573 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0183 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.1341 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.1052 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0106 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.0423 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.4294 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 65.0946 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0035 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 155.5318 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -103.9442 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.067 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.445 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -65.1052 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,21) -70.9754 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,7) -0.0355 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,12) -155.5235 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,20) 103.9263 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,21) 98.0561 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,9) -33.7082 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,13) 86.8401 calculate D2E/DX2 analytically ! ! D21 D(2,3,12,14) -158.3104 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,9) 169.7216 calculate D2E/DX2 analytically ! ! D23 D(7,3,12,13) -69.7301 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,14) 45.1194 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,9) 68.1416 calculate D2E/DX2 analytically ! ! D26 D(20,3,12,13) -171.3101 calculate D2E/DX2 analytically ! ! D27 D(20,3,12,14) -56.4605 calculate D2E/DX2 analytically ! ! D28 D(21,3,12,9) 93.4193 calculate D2E/DX2 analytically ! ! D29 D(21,3,12,13) -146.0324 calculate D2E/DX2 analytically ! ! D30 D(21,3,12,14) -31.1829 calculate D2E/DX2 analytically ! ! D31 D(2,3,20,18) -57.6563 calculate D2E/DX2 analytically ! ! D32 D(2,3,20,22) 57.2731 calculate D2E/DX2 analytically ! ! D33 D(7,3,20,18) 64.3605 calculate D2E/DX2 analytically ! ! D34 D(7,3,20,22) 179.2899 calculate D2E/DX2 analytically ! ! D35 D(12,3,20,18) -178.901 calculate D2E/DX2 analytically ! ! D36 D(12,3,20,22) -63.9717 calculate D2E/DX2 analytically ! ! D37 D(2,3,21,14) 139.8084 calculate D2E/DX2 analytically ! ! D38 D(12,3,21,14) 16.2332 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,10) 158.3397 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,11) -86.8092 calculate D2E/DX2 analytically ! ! D41 D(1,4,9,12) 33.7334 calculate D2E/DX2 analytically ! ! D42 D(8,4,9,10) -45.0509 calculate D2E/DX2 analytically ! ! D43 D(8,4,9,11) 69.8002 calculate D2E/DX2 analytically ! ! D44 D(8,4,9,12) -169.6572 calculate D2E/DX2 analytically ! ! D45 D(22,4,9,10) 56.5182 calculate D2E/DX2 analytically ! ! D46 D(22,4,9,11) 171.3693 calculate D2E/DX2 analytically ! ! D47 D(22,4,9,12) -68.0882 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,19) 57.6861 calculate D2E/DX2 analytically ! ! D49 D(1,4,22,20) -57.2383 calculate D2E/DX2 analytically ! ! D50 D(1,4,22,23) 169.2877 calculate D2E/DX2 analytically ! ! D51 D(8,4,22,19) -64.3335 calculate D2E/DX2 analytically ! ! D52 D(8,4,22,20) -179.2579 calculate D2E/DX2 analytically ! ! D53 D(8,4,22,23) 47.2681 calculate D2E/DX2 analytically ! ! D54 D(9,4,22,19) 178.9261 calculate D2E/DX2 analytically ! ! D55 D(9,4,22,20) 64.0017 calculate D2E/DX2 analytically ! ! D56 D(9,4,22,23) -69.4722 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,3) -0.02 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,13) -119.6698 calculate D2E/DX2 analytically ! ! D59 D(4,9,12,14) 124.9514 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,3) -124.9956 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,13) 115.3546 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,14) -0.0242 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,3) 119.6226 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,13) -0.0272 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,14) -115.4059 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,21) 31.8103 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,21) -94.1308 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,21) 148.0863 calculate D2E/DX2 analytically ! ! D69 D(12,14,21,3) -22.5656 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,7) -51.7027 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,20) 25.2439 calculate D2E/DX2 analytically ! ! D72 D(16,15,18,20) -108.2094 calculate D2E/DX2 analytically ! ! D73 D(17,15,18,20) 124.6659 calculate D2E/DX2 analytically ! ! D74 D(19,15,18,20) 8.7652 calculate D2E/DX2 analytically ! ! D75 D(16,15,19,22) 108.2166 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,22) -124.6617 calculate D2E/DX2 analytically ! ! D77 D(18,15,19,22) -8.7601 calculate D2E/DX2 analytically ! ! D78 D(15,18,20,3) 108.3887 calculate D2E/DX2 analytically ! ! D79 D(15,18,20,21) -159.1517 calculate D2E/DX2 analytically ! ! D80 D(15,18,20,22) -5.5465 calculate D2E/DX2 analytically ! ! D81 D(15,19,22,4) -108.3848 calculate D2E/DX2 analytically ! ! D82 D(15,19,22,20) 5.5326 calculate D2E/DX2 analytically ! ! D83 D(15,19,22,23) 159.2119 calculate D2E/DX2 analytically ! ! D84 D(18,20,21,7) -82.7423 calculate D2E/DX2 analytically ! ! D85 D(18,20,21,14) -144.065 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,7) 131.4922 calculate D2E/DX2 analytically ! ! D87 D(22,20,21,14) 70.1695 calculate D2E/DX2 analytically ! ! D88 D(3,20,22,4) -0.0201 calculate D2E/DX2 analytically ! ! D89 D(3,20,22,19) -110.0124 calculate D2E/DX2 analytically ! ! D90 D(3,20,22,23) 103.5424 calculate D2E/DX2 analytically ! ! D91 D(18,20,22,4) 110.0009 calculate D2E/DX2 analytically ! ! D92 D(18,20,22,19) 0.0086 calculate D2E/DX2 analytically ! ! D93 D(18,20,22,23) -146.4366 calculate D2E/DX2 analytically ! ! D94 D(21,20,22,4) -103.6461 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,19) 146.3617 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,23) -0.0836 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608519 -0.745817 1.427236 2 6 0 -0.584074 0.661047 1.477053 3 6 0 -0.965514 1.361128 0.340427 4 6 0 -1.012971 -1.350130 0.244614 5 1 0 -0.154279 -1.327741 2.223771 6 1 0 -0.111060 1.169109 2.312248 7 1 0 -0.792875 2.434671 0.276072 8 1 0 -0.877326 -2.421672 0.103987 9 6 0 -2.095251 -0.715660 -0.595894 10 1 0 -2.042363 -1.065804 -1.643336 11 1 0 -3.074016 -1.077716 -0.213899 12 6 0 -2.068124 0.825717 -0.541659 13 1 0 -3.034194 1.194270 -0.134430 14 1 0 -2.001232 1.246476 -1.561961 15 6 0 2.404673 -0.054530 0.319496 16 1 0 2.240650 -0.090468 1.404438 17 1 0 3.449364 -0.060824 -0.015641 18 8 0 1.769124 1.140599 -0.208786 19 8 0 1.728456 -1.186052 -0.291941 20 6 0 0.632681 0.721401 -0.933449 21 1 0 0.316756 1.467159 -1.637684 22 6 0 0.608389 -0.676827 -0.983471 23 1 0 0.266702 -1.359198 -1.738066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407958 0.000000 3 C 2.397460 1.388355 0.000000 4 C 1.388297 2.397434 2.713365 0.000000 5 H 1.086019 2.167392 3.381583 2.157525 0.000000 6 H 2.167407 1.086011 2.157555 3.381585 2.498790 7 H 3.387428 2.152137 1.089238 3.791325 4.284516 8 H 2.152147 3.387399 3.791208 1.089210 2.492583 9 C 2.510843 2.911372 2.542843 1.510078 3.477431 10 H 3.403926 3.852979 3.314350 2.169065 4.311379 11 H 2.980295 3.475979 3.271241 2.128932 3.811773 12 C 2.911480 2.510921 1.510129 2.542810 3.993468 13 H 3.476585 2.980654 2.129030 3.271542 4.496172 14 H 3.852815 3.403920 2.169087 3.314021 4.936557 15 C 3.283944 3.283991 3.655500 3.655745 3.434467 16 H 2.923656 2.923886 3.676783 3.676682 2.817417 17 H 4.360909 4.360946 4.651868 4.652148 4.427899 18 O 3.447944 2.934206 2.797948 3.761563 3.963523 19 O 2.934421 3.448030 3.761048 2.798256 3.145405 20 C 3.044033 2.700862 2.141550 2.896073 3.845300 21 H 3.891932 3.341093 2.359742 3.639826 4.790008 22 C 2.701320 3.044019 2.895364 2.142507 3.360320 23 H 3.340866 3.891298 3.638497 2.359802 3.984265 6 7 8 9 10 6 H 0.000000 7 H 2.492496 0.000000 8 H 4.284541 4.860125 0.000000 9 C 3.993327 3.518677 2.209898 0.000000 10 H 4.936741 4.183141 2.499765 1.105682 0.000000 11 H 4.495415 4.216697 2.594748 1.111299 1.762878 12 C 3.477472 2.209904 3.518578 1.542570 2.189111 13 H 3.812032 2.594343 4.217104 2.177705 2.892829 14 H 4.311408 2.500059 4.182566 2.189088 2.314078 15 C 3.434714 4.052446 4.052323 4.639434 4.965029 16 H 2.818012 4.105096 4.104566 4.815831 5.346439 17 H 4.428139 4.930434 4.930332 5.613222 5.815363 18 O 3.145078 2.910936 4.448742 4.304526 4.631802 19 O 3.963887 4.448526 2.910948 3.864504 4.007469 20 C 3.359783 2.535832 3.638036 3.101725 3.294526 21 H 3.984197 2.414502 4.425185 3.415817 3.461413 22 C 3.845367 3.637500 2.536612 2.731555 2.759205 23 H 4.789581 4.424127 2.414707 2.701392 2.329557 11 12 13 14 15 11 H 0.000000 12 C 2.177683 0.000000 13 H 2.273724 1.111287 0.000000 14 H 2.893097 1.105680 1.762834 0.000000 15 C 5.598879 4.639217 5.598824 4.964322 0.000000 16 H 5.642637 4.815831 5.642929 5.346074 1.097859 17 H 6.605140 5.612961 6.604991 5.814563 1.097149 18 O 5.327003 3.864509 4.804194 4.007229 1.453044 19 O 4.804328 4.303905 5.326686 4.630412 1.453088 20 C 4.182604 2.731067 3.782593 2.758301 2.304755 21 H 4.472235 2.701920 3.682813 2.329700 3.241217 22 C 3.783261 3.101058 4.182139 3.293003 2.304693 23 H 3.682759 3.414184 4.470768 3.458913 3.241395 16 17 18 19 20 16 H 0.000000 17 H 1.865072 0.000000 18 O 2.083352 2.074591 0.000000 19 O 2.083350 2.074610 2.328492 0.000000 20 C 2.951341 3.063977 1.411513 2.291426 0.000000 21 H 3.921999 3.844345 2.063436 3.292940 1.073271 22 C 2.951305 3.063869 2.291393 1.411408 1.399333 23 H 3.921923 3.844720 3.293169 2.063488 2.260584 21 22 23 21 H 0.000000 22 C 2.260469 0.000000 23 H 2.828583 1.073217 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600422 -0.704235 1.452397 2 6 0 -0.600287 0.703724 1.452604 3 6 0 -0.990219 1.356629 0.291055 4 6 0 -0.990829 -1.356736 0.290849 5 1 0 -0.138692 -1.249801 2.270077 6 1 0 -0.138616 1.248990 2.270507 7 1 0 -0.835842 2.430058 0.189284 8 1 0 -0.836379 -2.430066 0.188449 9 6 0 -2.081272 -0.771057 -0.574165 10 1 0 -2.019185 -1.156926 -1.608467 11 1 0 -3.054838 -1.136273 -0.182027 12 6 0 -2.080778 0.771512 -0.574283 13 1 0 -3.054272 1.137452 -0.182674 14 1 0 -2.018006 1.157151 -1.608629 15 6 0 2.403823 -0.000489 0.328325 16 1 0 2.237132 -0.001001 1.413456 17 1 0 3.449487 -0.000549 -0.003826 18 8 0 1.749465 1.164133 -0.243348 19 8 0 1.749002 -1.164359 -0.244458 20 6 0 0.622603 0.700102 -0.955545 21 1 0 0.296072 1.415017 -1.686425 22 6 0 0.622473 -0.699231 -0.956261 23 1 0 0.294855 -1.413565 -1.687143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533292 1.0814513 0.9943157 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134633788808 -1.330810370139 2.744633263326 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.134377230319 1.329845314505 2.745024345737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.871243146293 2.563657304231 0.550014666452 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.872395019025 -2.563858552780 0.549625501860 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.262089591669 -2.361780758622 4.289823863830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.261945868389 2.360248663486 4.290635811112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.579512123776 4.592144557836 0.357694937057 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.580527555489 -4.592159714302 0.356117039337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.933034450296 -1.457086784580 -1.085013710538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.815706003627 -2.186273579393 -3.039562982322 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.772808018951 -2.147244167441 -0.343980952623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.932100732626 1.457947007176 -1.085237824336 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.771736962534 2.149471971051 -0.345203467270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.813479058081 2.186698794820 -3.039868221962 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.542567495540 -0.000923455371 0.620444431832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 4.227565915629 -0.001892435732 2.671043969603 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 38 - 38 6.518585162203 -0.001037518416 -0.007230115981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 39 - 42 3.306009870071 2.199891905797 -0.459860837011 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.305134347247 -2.200318898815 -0.461958700197 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 1.176548443141 1.323000695142 -1.805719250899 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 0.559494290143 2.673994448843 -3.186880855640 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 1.176303430242 -1.321354993315 -1.807070602648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.557196066662 -2.671251307196 -3.188237652186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1423641970 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\fm1914\YEAR 3\TS\Exercise2try2\endo_TS_PM6optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615373947363E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-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=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.86D-07 Max=6.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.65D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.37D-08 Max=3.11D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.29D-09 Max=6.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63425 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48622 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38880 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95367 1 1 C 1S 0.07833 0.31893 -0.02260 0.34741 -0.26084 2 1PX 0.00693 -0.04183 -0.00275 0.00622 -0.03275 3 1PY 0.01519 0.05630 0.01636 0.08226 -0.06054 4 1PZ -0.03269 -0.10649 0.01278 0.00619 -0.00125 5 2 C 1S 0.07834 0.31892 0.02252 0.34696 -0.26137 6 1PX 0.00693 -0.04181 0.00278 0.00627 -0.03267 7 1PY -0.01518 -0.05625 0.01638 -0.08258 0.06016 8 1PZ -0.03270 -0.10652 -0.01275 0.00635 -0.00099 9 3 C 1S 0.07849 0.34279 0.04734 0.07147 -0.02364 10 1PX 0.01942 -0.03426 0.01571 0.03914 -0.12762 11 1PY -0.02806 -0.10654 0.00221 -0.03783 0.01321 12 1PZ -0.00058 0.01494 -0.00396 0.14884 -0.11345 13 4 C 1S 0.07846 0.34275 -0.04743 0.07236 -0.02250 14 1PX 0.01941 -0.03423 -0.01566 0.03918 -0.12767 15 1PY 0.02806 0.10656 0.00217 0.03776 -0.01318 16 1PZ -0.00057 0.01499 0.00397 0.14886 -0.11344 17 5 H 1S 0.02534 0.09112 -0.01100 0.14484 -0.11107 18 6 H 1S 0.02534 0.09112 0.01098 0.14464 -0.11130 19 7 H 1S 0.02764 0.10994 0.02648 0.00879 -0.00958 20 8 H 1S 0.02763 0.10991 -0.02650 0.00920 -0.00904 21 9 C 1S 0.05196 0.35852 -0.01644 -0.16194 0.36172 22 1PX 0.01963 0.06178 -0.00807 0.01093 -0.05255 23 1PY 0.00818 0.05600 0.01024 -0.02758 0.06870 24 1PZ 0.00953 0.05335 -0.00313 0.05531 -0.03075 25 10 H 1S 0.02105 0.13598 -0.00920 -0.09967 0.16277 26 11 H 1S 0.01688 0.13861 -0.00631 -0.06347 0.16950 27 12 C 1S 0.05197 0.35854 0.01628 -0.16243 0.36110 28 1PX 0.01963 0.06174 0.00806 0.01081 -0.05277 29 1PY -0.00819 -0.05602 0.01027 0.02729 -0.06904 30 1PZ 0.00953 0.05336 0.00311 0.05521 -0.03087 31 13 H 1S 0.01688 0.13861 0.00625 -0.06371 0.16923 32 14 H 1S 0.02106 0.13601 0.00913 -0.09991 0.16246 33 15 C 1S 0.32743 -0.12252 0.00015 0.32592 0.30484 34 1PX -0.15185 0.02440 0.00001 0.02603 0.03261 35 1PY 0.00006 0.00002 0.24857 0.00002 0.00008 36 1PZ -0.11813 0.03800 0.00009 0.03215 0.00047 37 16 H 1S 0.10656 -0.03308 0.00005 0.16316 0.12528 38 17 H 1S 0.09840 -0.04772 0.00005 0.15057 0.14905 39 18 O 1S 0.46968 -0.14643 0.62351 0.04743 0.07266 40 1PX -0.06627 -0.03276 -0.06257 0.16032 0.15761 41 1PY -0.21018 0.05235 -0.08804 -0.04674 -0.05151 42 1PZ -0.02421 -0.00928 -0.02665 0.13815 0.10537 43 19 O 1S 0.46989 -0.14667 -0.62335 0.04734 0.07242 44 1PX -0.06623 -0.03274 0.06258 0.16028 0.15749 45 1PY 0.21026 -0.05236 -0.08795 0.04652 0.05129 46 1PZ -0.02405 -0.00931 0.02662 0.13817 0.10536 47 20 C 1S 0.29770 0.08229 0.15949 -0.34027 -0.26040 48 1PX 0.13704 -0.09792 0.12182 0.00286 -0.00093 49 1PY -0.07184 -0.01737 0.11257 0.07170 0.05833 50 1PZ 0.09568 -0.00355 0.07643 0.05888 0.00783 51 21 H 1S 0.07466 0.05558 0.06661 -0.15773 -0.09798 52 22 C 1S 0.29777 0.08218 -0.15942 -0.34015 -0.26018 53 1PX 0.13712 -0.09795 -0.12174 0.00281 -0.00105 54 1PY 0.07166 0.01747 0.11277 -0.07184 -0.05849 55 1PZ 0.09581 -0.00358 -0.07634 0.05879 0.00778 56 23 H 1S 0.07466 0.05558 -0.06660 -0.15760 -0.09778 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.22651 -0.04012 -0.13041 0.27369 -0.19909 2 1PX 0.03162 0.01985 0.01667 0.02372 -0.07302 3 1PY 0.16125 -0.00346 0.08829 -0.18276 -0.22223 4 1PZ 0.09488 -0.00559 0.01038 -0.01479 -0.21609 5 2 C 1S 0.22647 -0.04030 0.13062 -0.27360 -0.19912 6 1PX -0.03160 0.01986 -0.01660 -0.02373 -0.07296 7 1PY 0.16129 0.00333 0.08809 -0.18282 0.22228 8 1PZ -0.09483 -0.00555 -0.01021 0.01483 -0.21602 9 3 C 1S 0.45044 -0.01743 0.08659 -0.05588 0.36695 10 1PX -0.02357 0.03108 -0.02986 -0.18347 0.01675 11 1PY 0.01793 -0.00427 -0.00691 0.00340 0.13521 12 1PZ 0.01946 -0.02978 0.10400 -0.23222 -0.02721 13 4 C 1S -0.45036 -0.01724 -0.08690 0.05574 0.36694 14 1PX 0.02334 0.03107 0.02978 0.18353 0.01684 15 1PY 0.01793 0.00423 -0.00673 0.00333 -0.13521 16 1PZ -0.01947 -0.02966 -0.10394 0.23221 -0.02725 17 5 H 1S -0.10205 -0.01390 -0.07691 0.17636 -0.13886 18 6 H 1S 0.10204 -0.01400 0.07703 -0.17630 -0.13888 19 7 H 1S 0.21565 -0.00753 0.02295 -0.02657 0.25165 20 8 H 1S -0.21564 -0.00742 -0.02317 0.02647 0.25166 21 9 C 1S -0.24912 -0.05796 -0.00987 -0.35331 -0.14476 22 1PX -0.06398 0.03200 0.00614 0.02919 0.16661 23 1PY 0.14721 -0.00952 0.00655 0.19066 -0.15115 24 1PZ -0.05245 -0.01770 -0.03335 0.03591 0.11403 25 10 H 1S -0.11784 -0.01046 0.01818 -0.21517 -0.09229 26 11 H 1S -0.11711 -0.04283 -0.01534 -0.19978 -0.09841 27 12 C 1S 0.24965 -0.05800 0.00994 0.35338 -0.14465 28 1PX 0.06394 0.03202 -0.00623 -0.02912 0.16665 29 1PY 0.14708 0.00948 0.00641 0.19063 0.15112 30 1PZ 0.05249 -0.01774 0.03328 -0.03601 0.11408 31 13 H 1S 0.11739 -0.04286 0.01536 0.19984 -0.09834 32 14 H 1S 0.11803 -0.01044 -0.01814 0.21522 -0.09224 33 15 C 1S 0.00077 0.44580 0.00006 -0.00004 0.03931 34 1PX 0.00008 0.09701 0.00007 0.00000 0.02292 35 1PY -0.06679 -0.00012 0.28199 0.06822 0.00013 36 1PZ 0.00002 0.08250 0.00016 0.00002 0.01774 37 16 H 1S 0.00035 0.23522 0.00004 -0.00002 0.01921 38 17 H 1S 0.00037 0.23735 0.00003 -0.00002 0.02863 39 18 O 1S -0.09221 -0.37010 0.11788 0.03483 0.03690 40 1PX -0.05331 0.09850 0.30251 0.08125 0.01451 41 1PY 0.02186 -0.16922 -0.06461 -0.01492 0.03681 42 1PZ -0.02360 0.07991 0.23238 0.04219 0.03687 43 19 O 1S 0.09234 -0.36998 -0.11802 -0.03472 0.03681 44 1PX 0.05407 0.09858 -0.30256 -0.08123 0.01420 45 1PY 0.02207 0.16914 -0.06424 -0.01489 -0.03692 46 1PZ 0.02421 0.08012 -0.23244 -0.04222 0.03661 47 20 C 1S 0.08261 0.24790 -0.34471 -0.06171 -0.04223 48 1PX -0.05080 -0.12913 -0.02478 -0.01351 -0.06125 49 1PY 0.05964 -0.21357 -0.23464 -0.04147 0.08066 50 1PZ 0.00342 -0.09971 0.04231 -0.01752 0.03669 51 21 H 1S 0.07455 0.10066 -0.25989 -0.02606 0.01389 52 22 C 1S -0.08381 0.24790 0.34479 0.06166 -0.04199 53 1PX 0.05068 -0.12910 0.02460 0.01349 -0.06117 54 1PY 0.05939 0.21371 -0.23459 -0.04151 -0.08085 55 1PZ -0.00323 -0.09948 -0.04251 0.01742 0.03657 56 23 H 1S -0.07508 0.10067 0.25994 0.02606 0.01412 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63425 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.05637 -0.00350 -0.03815 -0.21858 -0.01564 2 1PX 0.08934 0.15546 -0.01918 -0.04430 -0.08026 3 1PY -0.03119 -0.11687 0.17270 0.12286 -0.05485 4 1PZ 0.16898 0.13713 -0.17099 -0.14091 -0.04047 5 2 C 1S 0.05638 -0.00350 -0.03821 0.21863 -0.01536 6 1PX 0.08933 0.15545 -0.01921 0.04437 -0.08016 7 1PY 0.03113 0.11679 -0.17268 0.12276 0.05504 8 1PZ 0.16901 0.13715 -0.17109 0.14093 -0.04019 9 3 C 1S -0.01956 0.00390 -0.05527 -0.21927 -0.01743 10 1PX 0.04721 0.08966 0.03974 -0.04690 -0.05529 11 1PY 0.14475 0.18801 -0.24653 -0.16947 -0.00426 12 1PZ -0.05181 -0.04188 -0.07118 0.13960 0.12719 13 4 C 1S -0.01956 0.00393 -0.05533 0.21933 -0.01709 14 1PX 0.04712 0.08960 0.03972 0.04697 -0.05515 15 1PY -0.14471 -0.18811 0.24653 -0.16945 0.00417 16 1PZ -0.05187 -0.04199 -0.07107 -0.13980 0.12703 17 5 H 1S 0.14206 0.14872 -0.16085 -0.23335 -0.03060 18 6 H 1S 0.14207 0.14868 -0.16092 0.23336 -0.03023 19 7 H 1S 0.09551 0.13324 -0.17540 -0.23891 -0.02360 20 8 H 1S 0.09549 0.13332 -0.17539 0.23899 -0.02339 21 9 C 1S -0.00587 0.01753 -0.00520 -0.17286 0.00349 22 1PX -0.00583 -0.06968 0.17208 0.17860 -0.25735 23 1PY -0.06734 -0.07303 0.13833 0.06648 0.01854 24 1PZ -0.14637 -0.15191 -0.00253 0.06915 0.26334 25 10 H 1S 0.11124 0.11459 -0.02556 -0.13279 -0.18427 26 11 H 1S -0.01655 0.03088 -0.13465 -0.18378 0.21538 27 12 C 1S -0.00593 0.01755 -0.00521 0.17284 0.00375 28 1PX -0.00578 -0.06966 0.17206 -0.17807 -0.25776 29 1PY 0.06729 0.07306 -0.13844 0.06656 -0.01822 30 1PZ -0.14636 -0.15188 -0.00253 -0.06970 0.26320 31 13 H 1S -0.01654 0.03097 -0.13473 0.18340 0.21569 32 14 H 1S 0.11120 0.11454 -0.02551 0.13308 -0.18411 33 15 C 1S 0.09629 0.00951 0.03689 -0.00008 0.12410 34 1PX 0.26680 -0.28869 -0.05813 -0.00011 0.19082 35 1PY -0.00010 -0.00012 -0.00026 -0.16695 -0.00035 36 1PZ 0.09169 0.34002 0.35278 -0.00032 0.27742 37 16 H 1S 0.09465 0.25507 0.25139 -0.00020 0.23559 38 17 H 1S 0.19934 -0.24030 -0.08233 -0.00004 0.13925 39 18 O 1S 0.14879 -0.07000 0.10819 0.02492 -0.07296 40 1PX 0.08791 -0.24904 -0.10166 -0.14120 -0.24230 41 1PY 0.26454 -0.04488 0.20136 0.04046 0.08595 42 1PZ -0.05526 0.19868 0.18912 -0.12612 -0.14528 43 19 O 1S 0.14881 -0.07001 0.10818 -0.02483 -0.07307 44 1PX 0.08784 -0.24899 -0.10152 0.14154 -0.24206 45 1PY -0.26457 0.04480 -0.20150 0.04044 -0.08558 46 1PZ -0.05547 0.19874 0.18912 0.12625 -0.14513 47 20 C 1S 0.06105 -0.01201 0.03058 -0.04217 0.04320 48 1PX -0.09776 -0.01022 -0.16196 0.12383 0.17903 49 1PY 0.25571 0.00597 0.10674 -0.03096 0.14725 50 1PZ -0.21777 0.18951 0.04919 0.05829 0.02766 51 21 H 1S 0.25943 -0.07179 0.07362 -0.09669 0.02680 52 22 C 1S 0.06103 -0.01202 0.03057 0.04208 0.04333 53 1PX -0.09793 -0.01023 -0.16218 -0.12397 0.17870 54 1PY -0.25548 -0.00615 -0.10679 -0.03061 -0.14740 55 1PZ -0.21798 0.18945 0.04896 -0.05839 0.02744 56 23 H 1S 0.25944 -0.07168 0.07385 0.09667 0.02693 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50294 -0.49928 1 1 C 1S -0.09952 0.00563 0.00213 0.02657 -0.04417 2 1PX -0.06427 0.04413 0.01798 -0.14626 0.11339 3 1PY 0.05506 0.05096 -0.29064 0.02207 -0.18230 4 1PZ -0.09877 -0.07276 -0.24684 -0.25125 0.18352 5 2 C 1S 0.09954 0.00543 0.00217 -0.02637 -0.04429 6 1PX 0.06428 0.04399 0.01807 0.14556 0.11420 7 1PY 0.05470 -0.05107 0.29071 0.02164 0.18233 8 1PZ 0.09874 -0.07304 -0.24682 0.25045 0.18485 9 3 C 1S -0.12088 0.01425 -0.01831 -0.07817 0.01459 10 1PX 0.05742 0.08514 0.27314 0.11105 -0.04573 11 1PY -0.06463 -0.03479 -0.03114 0.41155 -0.01451 12 1PZ -0.00123 -0.04445 0.29783 -0.09848 -0.10368 13 4 C 1S 0.12088 0.01401 -0.01831 0.07809 0.01499 14 1PX -0.05741 0.08519 0.27320 -0.11069 -0.04641 15 1PY -0.06447 0.03482 0.03079 0.41157 0.01648 16 1PZ 0.00098 -0.04451 0.29778 0.09938 -0.10306 17 5 H 1S -0.14110 -0.04137 -0.02452 -0.18087 0.18442 18 6 H 1S 0.14097 -0.04170 -0.02452 0.18016 0.18535 19 7 H 1S -0.09697 -0.00470 -0.02658 0.28397 -0.00495 20 8 H 1S 0.09687 -0.00481 -0.02643 -0.28405 -0.00628 21 9 C 1S -0.03410 0.01711 -0.01053 0.03479 0.05858 22 1PX 0.03146 0.17932 -0.21814 0.07730 0.14398 23 1PY 0.00615 0.04679 0.24550 0.01369 0.19068 24 1PZ 0.10693 -0.24160 -0.20746 0.22302 0.14846 25 10 H 1S -0.09819 0.15933 0.06643 -0.13797 -0.12715 26 11 H 1S -0.01176 -0.17565 0.02270 0.02207 -0.06985 27 12 C 1S 0.03413 0.01705 -0.01054 -0.03502 0.05842 28 1PX -0.03108 0.17938 -0.21818 -0.07766 0.14365 29 1PY 0.00619 -0.04696 -0.24542 0.01420 -0.19069 30 1PZ -0.10713 -0.24134 -0.20744 -0.22399 0.14715 31 13 H 1S 0.01153 -0.17563 0.02269 -0.02202 -0.07019 32 14 H 1S 0.09834 0.15916 0.06639 0.13867 -0.12624 33 15 C 1S 0.00008 0.09145 -0.02494 0.00016 -0.05315 34 1PX 0.00019 0.28168 0.06763 -0.00094 0.29759 35 1PY 0.32447 -0.00020 0.00015 -0.07698 -0.00028 36 1PZ 0.00035 -0.06248 -0.04601 -0.00023 0.05263 37 16 H 1S 0.00016 -0.02242 -0.05661 0.00003 -0.01623 38 17 H 1S 0.00008 0.25984 0.04671 -0.00056 0.18400 39 18 O 1S -0.07577 -0.13704 0.04701 0.04387 0.09164 40 1PX 0.26880 -0.22112 0.06216 -0.01506 -0.01148 41 1PY -0.11738 -0.07355 0.07407 0.12579 0.21981 42 1PZ 0.16600 -0.25095 0.05363 0.01561 0.01382 43 19 O 1S 0.07560 -0.13718 0.04714 -0.04446 0.09139 44 1PX -0.26922 -0.22080 0.06202 0.01513 -0.01139 45 1PY -0.11720 0.07409 -0.07439 0.12722 -0.21909 46 1PZ -0.16634 -0.25084 0.05343 -0.01554 0.01338 47 20 C 1S 0.18090 -0.06146 0.02401 -0.06262 0.04889 48 1PX -0.19476 0.18878 -0.07554 0.00141 -0.04482 49 1PY 0.11173 0.14486 -0.07094 -0.01306 -0.28148 50 1PZ -0.22517 0.20810 0.01163 0.01343 0.16313 51 21 H 1S 0.30389 -0.09537 -0.01359 -0.03301 -0.18985 52 22 C 1S -0.18097 -0.06134 0.02384 0.06230 0.04920 53 1PX 0.19515 0.18868 -0.07542 -0.00116 -0.04460 54 1PY 0.11126 -0.14518 0.07102 -0.01478 0.28128 55 1PZ 0.22539 0.20770 0.01175 -0.01437 0.16318 56 23 H 1S -0.30399 -0.09510 -0.01372 0.03412 -0.18960 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48622 -0.46379 -0.46172 -0.44394 1 1 C 1S 0.02569 -0.01411 -0.02698 0.02860 0.03399 2 1PX -0.02547 0.04239 -0.04210 -0.23671 0.01109 3 1PY 0.24704 0.00554 -0.00391 -0.15535 -0.01087 4 1PZ -0.10711 0.01552 0.07923 0.02170 0.03181 5 2 C 1S 0.02565 0.01415 0.02693 0.02861 -0.03403 6 1PX -0.02522 -0.04251 0.04247 -0.23673 -0.01065 7 1PY -0.24699 0.00557 -0.00395 0.15538 -0.01149 8 1PZ -0.10687 -0.01563 -0.07931 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0.06042 -0.03900 34 1PX 0.00001 -0.32951 0.00001 0.02071 0.40817 35 1PY -0.01559 0.00018 -0.01343 -0.00002 0.00020 36 1PZ 0.00001 -0.20644 -0.00004 0.02601 -0.53182 37 16 H 1S -0.00004 0.48365 0.00006 -0.06129 0.56000 38 17 H 1S -0.00003 0.56719 0.00001 -0.04902 -0.46779 39 18 O 1S -0.00347 -0.03167 -0.00011 0.00485 -0.00083 40 1PX 0.00856 0.06207 0.00981 -0.01912 -0.05406 41 1PY -0.00259 0.00941 -0.00290 0.00330 0.00106 42 1PZ 0.01475 0.03790 0.00732 -0.01103 0.05932 43 19 O 1S 0.00347 -0.03167 0.00011 0.00486 -0.00083 44 1PX -0.00856 0.06207 -0.00978 -0.01913 -0.05402 45 1PY -0.00259 -0.00946 -0.00288 -0.00328 -0.00108 46 1PZ -0.01476 0.03790 -0.00730 -0.01105 0.05933 47 20 C 1S -0.02087 -0.00671 0.01459 -0.02870 -0.00120 48 1PX 0.03501 0.05093 0.00067 0.00141 -0.00077 49 1PY 0.03480 -0.00076 0.02681 -0.02706 -0.00130 50 1PZ -0.00110 0.04676 -0.00868 -0.00787 -0.01519 51 21 H 1S 0.00718 0.05449 -0.03297 0.02268 -0.00869 52 22 C 1S 0.02085 -0.00670 -0.01453 -0.02865 -0.00122 53 1PX -0.03498 0.05096 -0.00066 0.00134 -0.00075 54 1PY 0.03483 0.00065 0.02675 0.02708 0.00125 55 1PZ 0.00117 0.04672 0.00869 -0.00784 -0.01518 56 23 H 1S -0.00714 0.05444 0.03288 0.02264 -0.00870 46 47 48 49 50 V V V V V Eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.14052 -0.05430 -0.02003 -0.25238 -0.14989 2 1PX 0.15558 0.01394 -0.01501 0.00730 -0.04160 3 1PY 0.09686 0.02499 -0.07268 -0.08701 0.08162 4 1PZ 0.34748 0.05021 -0.00735 0.10954 -0.09654 5 2 C 1S -0.14083 -0.05450 0.01936 0.25208 -0.15058 6 1PX 0.15545 0.01373 0.01512 -0.00736 -0.04153 7 1PY -0.09667 -0.02401 -0.07299 -0.08713 -0.08112 8 1PZ 0.34762 0.05012 0.00780 -0.10972 -0.09624 9 3 C 1S 0.31190 0.02388 0.00993 -0.18457 -0.16739 10 1PX 0.00161 -0.01487 -0.00145 -0.07851 -0.06432 11 1PY -0.18278 -0.11981 -0.00066 0.00049 -0.27515 12 1PZ 0.23137 0.02643 0.04128 -0.06892 0.05522 13 4 C 1S 0.31182 0.02411 -0.00976 0.18418 -0.16773 14 1PX 0.00162 -0.01485 0.00118 0.07845 -0.06443 15 1PY 0.18280 0.11979 0.00086 0.00107 0.27488 16 1PZ 0.23126 0.02697 -0.04099 0.06902 0.05524 17 5 H 1S -0.18091 0.01244 -0.00925 0.08172 0.23761 18 6 H 1S -0.18090 0.01223 0.00955 -0.08129 0.23770 19 7 H 1S -0.04466 0.08728 0.01036 0.14813 0.38150 20 8 H 1S -0.04448 0.08732 -0.00917 -0.14726 0.38161 21 9 C 1S -0.06473 -0.10247 -0.05727 -0.07721 -0.17664 22 1PX 0.03212 0.05447 -0.05742 -0.19816 0.10724 23 1PY 0.03038 0.04874 0.01445 0.02289 0.07123 24 1PZ -0.19367 -0.05663 0.12581 0.30440 0.01466 25 10 H 1S -0.11459 0.00067 0.14014 0.35373 0.13510 26 11 H 1S 0.15580 0.14850 -0.05028 -0.21460 0.20198 27 12 C 1S -0.06470 -0.10303 0.05585 0.07706 -0.17701 28 1PX 0.03239 0.05412 0.05816 0.19833 0.10678 29 1PY -0.03041 -0.04892 0.01371 0.02269 -0.07127 30 1PZ -0.19372 -0.05557 -0.12635 -0.30425 0.01540 31 13 H 1S 0.15598 0.14826 0.05217 0.21468 0.20165 32 14 H 1S -0.11471 0.00179 -0.13992 -0.35352 0.13597 33 15 C 1S -0.03178 0.07610 0.00043 -0.00005 -0.01210 34 1PX 0.00822 -0.01279 -0.00010 0.00001 0.00095 35 1PY 0.00000 0.00042 -0.06356 0.01200 -0.00002 36 1PZ -0.01521 -0.03005 -0.00022 0.00007 0.02885 37 16 H 1S 0.03520 -0.02375 -0.00013 -0.00003 -0.02318 38 17 H 1S 0.00812 -0.04010 -0.00022 0.00004 0.01183 39 18 O 1S -0.00106 -0.00335 0.02484 -0.00693 -0.00071 40 1PX 0.01359 -0.06043 -0.00422 0.00713 0.02362 41 1PY -0.00961 0.04970 -0.05616 0.01271 -0.01500 42 1PZ 0.02199 -0.05404 0.02752 -0.00861 0.01385 43 19 O 1S -0.00106 -0.00306 -0.02490 0.00694 -0.00071 44 1PX 0.01359 -0.06048 0.00349 -0.00700 0.02363 45 1PY 0.00959 -0.04899 -0.05676 0.01281 0.01498 46 1PZ 0.02197 -0.05367 -0.02817 0.00870 0.01384 47 20 C 1S 0.06863 -0.28831 0.10488 -0.02781 0.08286 48 1PX 0.00147 0.06328 -0.11870 0.01795 -0.01276 49 1PY 0.06521 -0.26592 0.33859 -0.07789 0.08401 50 1PZ -0.05054 0.17507 -0.28394 0.09600 -0.04701 51 21 H 1S -0.11090 0.48167 -0.46421 0.12988 -0.14701 52 22 C 1S 0.06856 -0.28684 -0.10827 0.02834 0.08284 53 1PX 0.00133 0.06232 0.11976 -0.01816 -0.01290 54 1PY -0.06518 0.26178 0.34143 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1S 0.16392 -0.10120 0.09610 0.25960 0.41166 18 6 H 1S -0.16396 -0.10079 -0.09635 -0.25832 0.41027 19 7 H 1S 0.21888 0.32335 -0.02729 -0.35923 -0.13952 20 8 H 1S -0.21886 0.32301 0.02773 0.35931 -0.14158 21 9 C 1S -0.14402 0.28991 0.35754 -0.10988 0.16101 22 1PX 0.17270 -0.11034 -0.17355 0.06849 -0.01498 23 1PY 0.01882 -0.18682 -0.07780 -0.07547 -0.09197 24 1PZ -0.20609 -0.07614 -0.12899 0.01661 -0.03422 25 10 H 1S -0.08186 -0.27154 -0.32688 0.05083 -0.13129 26 11 H 1S 0.31054 -0.27253 -0.32977 0.08892 -0.11009 27 12 C 1S 0.14391 0.29028 -0.35713 0.11060 0.16009 28 1PX -0.17273 -0.11050 0.17331 -0.06859 -0.01487 29 1PY 0.01892 0.18706 -0.07763 -0.07498 0.09241 30 1PZ 0.20591 -0.07630 0.12894 -0.01686 -0.03463 31 13 H 1S -0.31039 -0.27302 0.32940 -0.08939 -0.10951 32 14 H 1S 0.08185 -0.27184 0.32646 -0.05151 -0.13114 33 15 C 1S 0.00002 -0.00031 0.00000 0.00003 0.01391 34 1PX -0.00001 0.00088 -0.00001 0.00000 -0.00217 35 1PY -0.00870 0.00000 -0.00803 0.00699 -0.00002 36 1PZ 0.00000 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0.00413 56 23 H 1S 0.07052 0.03491 0.07031 -0.02583 0.03612 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.00587 2 1PX 0.19471 3 1PY -0.22529 4 1PZ 0.36310 5 2 C 1S 0.00400 6 1PX -0.19518 7 1PY -0.22662 8 1PZ -0.36376 9 3 C 1S -0.06521 10 1PX 0.04438 11 1PY 0.25877 12 1PZ -0.06568 13 4 C 1S 0.06585 14 1PX -0.04371 15 1PY 0.25853 16 1PZ 0.06685 17 5 H 1S -0.39122 18 6 H 1S 0.39366 19 7 H 1S -0.17132 20 8 H 1S 0.17077 21 9 C 1S -0.09192 22 1PX -0.03126 23 1PY -0.03893 24 1PZ -0.07056 25 10 H 1S -0.00377 26 11 H 1S 0.04381 27 12 C 1S 0.09272 28 1PX 0.03118 29 1PY -0.03846 30 1PZ 0.07031 31 13 H 1S -0.04430 32 14 H 1S 0.00304 33 15 C 1S 0.00003 34 1PX 0.00000 35 1PY -0.00035 36 1PZ 0.00003 37 16 H 1S -0.00007 38 17 H 1S 0.00000 39 18 O 1S 0.00029 40 1PX 0.00080 41 1PY 0.00032 42 1PZ -0.00203 43 19 O 1S -0.00028 44 1PX -0.00083 45 1PY 0.00032 46 1PZ 0.00199 47 20 C 1S 0.00297 48 1PX -0.00580 49 1PY -0.00579 50 1PZ 0.00642 51 21 H 1S 0.00338 52 22 C 1S -0.00308 53 1PX 0.00579 54 1PY -0.00568 55 1PZ 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C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857827 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870732 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786560 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873675 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871897 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425936 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425826 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993842 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825353 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993875 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825321 Mulliken charges: 1 1 C -0.174378 2 C -0.174576 3 C -0.096519 4 C -0.096768 5 H 0.143302 6 H 0.143321 7 H 0.132051 8 H 0.132073 9 C -0.264524 10 H 0.129263 11 H 0.142178 12 C -0.264580 13 H 0.142173 14 H 0.129268 15 C 0.213440 16 H 0.126325 17 H 0.128103 18 O -0.425936 19 O -0.425826 20 C 0.006158 21 H 0.174647 22 C 0.006125 23 H 0.174679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031076 2 C -0.031255 3 C 0.035533 4 C 0.035305 9 C 0.006917 12 C 0.006861 15 C 0.467868 18 O -0.425936 19 O -0.425826 20 C 0.180805 22 C 0.180804 APT charges: 1 1 C -0.220238 2 C -0.220869 3 C -0.033641 4 C -0.034032 5 H 0.156481 6 H 0.156544 7 H 0.124012 8 H 0.123958 9 C -0.275258 10 H 0.120284 11 H 0.137787 12 C -0.275298 13 H 0.137787 14 H 0.120269 15 C 0.387559 16 H 0.060203 17 H 0.104272 18 O -0.592343 19 O -0.592560 20 C 0.147375 21 H 0.160001 22 C 0.147870 23 H 0.159892 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063758 2 C -0.064325 3 C 0.090371 4 C 0.089926 9 C -0.017187 12 C -0.017242 15 C 0.552034 18 O -0.592343 19 O -0.592560 20 C 0.307376 22 C 0.307762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1536 Y= 0.0001 Z= -0.8201 Tot= 1.4154 N-N= 3.821423641970D+02 E-N=-6.880773160544D+02 KE=-3.752894026889D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023692 2 O -1.086771 -1.118409 3 O -1.057411 -0.868339 4 O -0.964280 -0.969581 5 O -0.953674 -0.967511 6 O -0.944925 -0.984038 7 O -0.867810 -0.803182 8 O -0.801060 -0.735987 9 O -0.787716 -0.817659 10 O -0.765503 -0.794924 11 O -0.658263 -0.633342 12 O -0.634246 -0.606784 13 O -0.621550 -0.602744 14 O -0.602478 -0.640980 15 O -0.583671 -0.555607 16 O -0.567796 -0.543439 17 O -0.552634 -0.507325 18 O -0.528805 -0.499505 19 O -0.502938 -0.527598 20 O -0.499281 -0.493964 21 O -0.493852 -0.487844 22 O -0.486216 -0.342760 23 O -0.463790 -0.415833 24 O -0.461717 -0.470797 25 O -0.443936 -0.403913 26 O -0.429388 -0.448082 27 O -0.423915 -0.445382 28 O -0.388795 -0.382059 29 O -0.308451 -0.370854 30 O -0.298957 -0.302334 31 V 0.016330 -0.300406 32 V 0.017870 -0.285209 33 V 0.061146 -0.190742 34 V 0.083466 -0.151132 35 V 0.089343 -0.257396 36 V 0.113459 -0.133737 37 V 0.143965 -0.214547 38 V 0.148815 -0.227470 39 V 0.162434 -0.159711 40 V 0.168111 -0.154229 41 V 0.173744 -0.219010 42 V 0.184890 -0.270752 43 V 0.185579 -0.196647 44 V 0.188632 -0.267240 45 V 0.192296 -0.245693 46 V 0.199765 -0.226002 47 V 0.207496 -0.259820 48 V 0.208363 -0.240242 49 V 0.212164 -0.257047 50 V 0.217984 -0.270276 51 V 0.219141 -0.261650 52 V 0.227083 -0.263246 53 V 0.230033 -0.261828 54 V 0.236027 -0.243499 55 V 0.239531 -0.246720 56 V 0.241070 -0.215529 Total kinetic energy from orbitals=-3.752894026889D+01 Exact polarizability: 83.330 0.001 86.559 -2.902 0.010 76.888 Approx polarizability: 57.130 0.001 83.072 -0.866 0.015 68.599 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 --- -936.0975 -2.0273 -1.3348 -0.0949 -0.0003 0.7200 Low frequencies --- 2.0646 77.0984 127.1454 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3963146 6.6552398 9.7186115 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 -- -936.0975 77.0984 127.1454 Red. masses -- 6.6540 3.9376 4.6163 Frc consts -- 3.4354 0.0138 0.0440 IR Inten -- 0.6504 0.0854 0.2476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.06 0.09 0.12 0.01 -0.05 -0.04 0.05 2 6 -0.03 0.11 -0.06 -0.09 0.12 -0.01 0.05 -0.04 -0.05 3 6 -0.23 0.07 0.24 -0.16 0.06 -0.01 0.20 -0.10 -0.16 4 6 -0.23 -0.07 0.24 0.16 0.06 0.01 -0.20 -0.10 0.16 5 1 0.20 0.05 -0.08 0.16 0.19 0.01 -0.05 -0.01 0.08 6 1 0.20 -0.05 -0.08 -0.16 0.19 -0.01 0.05 -0.01 -0.08 7 1 -0.03 0.02 0.00 -0.26 0.07 -0.04 0.18 -0.09 -0.14 8 1 -0.03 -0.02 0.00 0.26 0.07 0.04 -0.18 -0.09 0.14 9 6 0.01 0.00 0.00 0.03 -0.08 0.08 -0.13 -0.06 0.12 10 1 0.07 -0.01 0.01 -0.09 -0.18 0.11 -0.22 -0.23 0.17 11 1 -0.03 0.02 -0.06 0.09 -0.07 0.24 -0.17 0.16 0.20 12 6 0.01 0.00 0.00 -0.03 -0.08 -0.08 0.13 -0.06 -0.12 13 1 -0.03 -0.02 -0.06 -0.09 -0.07 -0.24 0.17 0.16 -0.20 14 1 0.07 0.01 0.01 0.09 -0.18 -0.11 0.22 -0.23 -0.17 15 6 0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 16 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 17 1 0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 18 8 0.00 0.01 0.01 0.03 -0.06 0.16 0.01 0.06 0.11 19 8 0.00 -0.01 0.01 -0.03 -0.06 -0.16 -0.01 0.06 -0.11 20 6 0.24 -0.13 -0.22 0.05 0.07 0.05 -0.04 0.12 0.08 21 1 -0.28 0.13 0.30 0.08 0.18 0.15 0.16 0.12 -0.03 22 6 0.24 0.13 -0.22 -0.05 0.07 -0.05 0.04 0.12 -0.08 23 1 -0.28 -0.13 0.30 -0.08 0.18 -0.15 -0.16 0.12 0.03 4 5 6 A A A Frequencies -- 158.7002 182.4223 204.0016 Red. masses -- 2.9505 2.2847 3.5174 Frc consts -- 0.0438 0.0448 0.0862 IR Inten -- 3.2157 0.0947 7.8032 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 -0.05 0.07 0.04 -0.13 0.00 0.12 2 6 0.14 0.00 -0.06 0.05 0.07 -0.04 -0.13 0.00 0.12 3 6 0.05 0.00 -0.03 0.05 0.01 -0.08 0.01 0.00 0.07 4 6 0.05 0.00 -0.03 -0.05 0.01 0.08 0.01 0.00 0.07 5 1 0.20 0.00 -0.10 -0.12 0.09 0.09 -0.25 0.00 0.19 6 1 0.20 0.00 -0.10 0.12 0.09 -0.09 -0.25 0.00 0.19 7 1 0.05 0.00 -0.05 0.07 0.00 -0.15 0.04 -0.01 0.09 8 1 0.05 0.00 -0.05 -0.07 0.00 0.15 0.04 0.01 0.09 9 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 0.08 0.00 -0.02 10 1 -0.09 0.00 0.05 0.39 0.13 -0.14 0.17 0.00 -0.02 11 1 0.02 0.00 0.13 0.03 -0.17 -0.40 0.05 0.00 -0.10 12 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 0.08 0.00 -0.02 13 1 0.02 0.00 0.13 -0.03 -0.17 0.40 0.05 0.00 -0.10 14 1 -0.09 0.00 0.05 -0.39 0.13 0.14 0.17 0.00 -0.02 15 6 -0.22 0.00 0.21 0.00 -0.03 0.00 -0.11 0.00 0.08 16 1 -0.56 0.00 0.16 0.00 -0.13 0.00 -0.52 0.00 0.02 17 1 -0.12 0.00 0.54 0.00 0.06 0.00 0.01 0.00 0.47 18 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 0.10 -0.01 -0.19 19 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 0.10 0.01 -0.19 20 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 -0.02 0.00 0.00 21 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 -0.08 0.00 0.02 22 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 -0.02 0.00 0.00 23 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 -0.08 0.00 0.02 7 8 9 A A A Frequencies -- 224.7447 256.3791 359.3388 Red. masses -- 4.5015 4.4627 2.9002 Frc consts -- 0.1340 0.1728 0.2206 IR Inten -- 0.0086 6.4367 2.7779 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 2 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 3 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 4 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 5 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 6 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 7 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 8 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 9 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 10 1 -0.28 0.01 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 11 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 12 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 13 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 14 1 0.28 0.01 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 15 6 0.00 0.06 0.00 -0.09 0.00 -0.09 -0.01 0.00 0.02 16 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 17 1 0.00 0.30 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 18 8 -0.24 -0.02 0.12 -0.20 0.01 0.06 0.03 -0.01 -0.04 19 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 0.03 0.01 -0.04 20 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 21 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 22 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 23 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 10 11 12 A A A Frequencies -- 456.2282 527.1845 534.9686 Red. masses -- 2.5014 5.0081 4.4482 Frc consts -- 0.3068 0.8201 0.7501 IR Inten -- 0.5435 1.2126 1.6708 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.08 -0.02 0.14 -0.17 0.13 -0.11 0.06 2 6 -0.19 0.02 0.08 0.02 0.14 0.17 -0.13 -0.11 -0.06 3 6 0.07 -0.02 -0.05 0.11 0.03 0.10 0.00 -0.05 -0.08 4 6 -0.07 -0.02 0.05 -0.11 0.03 -0.10 0.00 -0.05 0.08 5 1 0.56 0.08 -0.25 0.12 0.04 -0.30 0.28 -0.02 0.01 6 1 -0.56 0.08 0.25 -0.12 0.04 0.30 -0.28 -0.02 -0.01 7 1 0.07 -0.01 -0.02 0.06 0.01 -0.08 0.17 -0.07 -0.05 8 1 -0.07 -0.01 0.02 -0.06 0.01 0.08 -0.17 -0.07 0.05 9 6 0.00 0.03 -0.01 -0.16 -0.18 -0.12 0.06 0.09 0.04 10 1 0.12 0.05 -0.01 -0.19 -0.13 -0.14 0.20 0.11 0.03 11 1 -0.05 0.02 -0.14 -0.19 -0.14 -0.17 0.02 0.06 -0.09 12 6 0.00 0.03 0.01 0.16 -0.18 0.12 -0.06 0.09 -0.04 13 1 0.05 0.02 0.14 0.19 -0.14 0.17 -0.02 0.06 0.09 14 1 -0.12 0.05 0.01 0.19 -0.13 0.14 -0.20 0.11 -0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 18 8 0.02 -0.02 -0.03 -0.02 0.03 0.05 -0.01 0.05 0.08 19 8 -0.02 -0.02 0.03 0.02 0.03 -0.05 0.01 0.05 -0.08 20 6 -0.09 -0.01 0.08 0.12 -0.01 -0.13 0.21 0.01 -0.23 21 1 -0.02 -0.03 0.01 0.14 -0.05 -0.16 0.28 -0.05 -0.29 22 6 0.09 -0.01 -0.08 -0.12 -0.01 0.13 -0.21 0.01 0.23 23 1 0.02 -0.03 -0.01 -0.14 -0.05 0.16 -0.28 -0.05 0.29 13 14 15 A A A Frequencies -- 569.9010 695.6789 769.0697 Red. masses -- 5.8594 6.8214 1.2592 Frc consts -- 1.1212 1.9451 0.4388 IR Inten -- 3.3535 0.4100 16.2749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 4 6 0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 5 1 -0.10 0.19 -0.05 0.03 -0.01 -0.02 -0.08 0.02 0.04 6 1 -0.10 -0.19 -0.05 0.03 0.01 -0.02 -0.08 -0.02 0.04 7 1 0.03 0.33 0.03 0.04 -0.03 -0.05 -0.05 0.04 0.02 8 1 0.03 -0.33 0.03 0.04 0.03 -0.05 -0.05 -0.04 0.02 9 6 0.15 -0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 10 1 -0.07 0.04 0.08 -0.02 -0.01 0.00 0.36 0.26 -0.02 11 1 0.13 0.12 0.23 0.00 0.00 0.02 -0.10 -0.25 -0.35 12 6 0.15 0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 13 1 0.13 -0.12 0.23 0.00 0.00 0.02 -0.09 0.25 -0.35 14 1 -0.07 -0.04 0.08 -0.03 0.01 0.00 0.36 -0.26 -0.02 15 6 -0.01 0.00 -0.01 -0.22 0.00 -0.18 0.00 0.00 0.00 16 1 -0.02 0.00 -0.01 -0.43 0.00 -0.22 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 -0.22 0.00 -0.12 0.00 0.00 0.00 18 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 0.01 0.00 19 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 -0.01 0.00 20 6 -0.06 0.00 0.09 0.14 0.03 0.13 0.01 0.02 -0.02 21 1 -0.12 -0.02 0.10 -0.16 -0.32 -0.08 0.20 -0.07 -0.20 22 6 -0.06 0.00 0.09 0.14 -0.03 0.13 0.01 -0.02 -0.02 23 1 -0.12 0.02 0.10 -0.16 0.32 -0.08 0.20 0.07 -0.20 16 17 18 A A A Frequencies -- 778.1700 788.6942 824.0596 Red. masses -- 5.5387 1.1473 2.2534 Frc consts -- 1.9761 0.4205 0.9016 IR Inten -- 1.1555 50.1576 16.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 2 6 0.00 0.04 0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 3 6 -0.04 -0.07 0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 4 6 0.04 -0.07 -0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 5 1 -0.10 0.04 0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 6 1 0.10 0.04 -0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 7 1 0.27 -0.13 -0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 8 1 -0.27 -0.13 0.24 0.40 0.09 -0.25 0.21 0.16 -0.19 9 6 0.05 0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 10 1 -0.05 0.04 0.00 0.11 0.07 -0.01 0.10 -0.05 0.00 11 1 0.09 0.03 0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 12 6 -0.05 0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 13 1 -0.09 0.03 -0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 14 1 0.05 0.04 0.00 0.11 -0.07 -0.01 -0.11 -0.05 0.00 15 6 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 16 1 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 1 0.00 -0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 18 8 0.16 0.14 0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 19 8 -0.16 0.14 -0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 20 6 0.11 -0.25 0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 21 1 0.16 -0.26 0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 22 6 -0.11 -0.25 -0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 23 1 -0.16 -0.26 -0.14 -0.11 -0.01 0.10 0.26 0.10 -0.36 19 20 21 A A A Frequencies -- 860.7822 862.1177 931.7667 Red. masses -- 1.3657 1.1629 1.6622 Frc consts -- 0.5962 0.5092 0.8503 IR Inten -- 18.4515 14.0036 1.7935 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.04 -0.01 -0.04 -0.11 0.04 -0.03 2 6 -0.01 -0.04 -0.04 0.05 0.01 -0.03 0.11 0.04 0.03 3 6 -0.01 0.07 0.01 0.03 -0.03 -0.02 0.01 -0.08 -0.01 4 6 0.01 0.07 -0.01 0.03 0.02 -0.02 -0.01 -0.08 0.01 5 1 0.00 -0.06 0.03 -0.35 -0.05 0.15 0.26 0.07 -0.21 6 1 -0.04 -0.05 -0.01 -0.35 0.05 0.15 -0.26 0.07 0.21 7 1 -0.18 0.10 0.13 0.10 -0.04 -0.11 -0.48 0.03 0.26 8 1 0.19 0.11 -0.15 0.09 0.03 -0.10 0.49 0.03 -0.27 9 6 -0.02 -0.02 -0.01 -0.02 0.01 0.02 0.02 0.03 0.06 10 1 -0.01 -0.01 -0.02 0.08 0.12 -0.03 0.16 0.07 0.05 11 1 -0.01 -0.06 -0.03 0.01 -0.14 -0.08 -0.04 0.06 -0.08 12 6 0.02 -0.02 0.02 -0.02 -0.01 0.02 -0.02 0.03 -0.06 13 1 0.01 -0.05 0.03 0.01 0.14 -0.08 0.04 0.06 0.08 14 1 0.02 -0.03 0.01 0.08 -0.11 -0.03 -0.16 0.07 -0.05 15 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.03 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 19 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 20 6 -0.06 -0.01 0.03 0.00 -0.02 0.01 0.01 -0.02 -0.01 21 1 0.38 -0.25 -0.41 -0.37 0.17 0.38 0.04 -0.01 -0.02 22 6 0.06 -0.01 -0.02 0.00 0.02 0.02 -0.01 -0.02 0.01 23 1 -0.42 -0.27 0.45 -0.33 -0.15 0.34 -0.04 -0.01 0.01 22 23 24 A A A Frequencies -- 945.5504 958.4796 969.9842 Red. masses -- 1.4367 1.4857 2.0520 Frc consts -- 0.7568 0.8042 1.1375 IR Inten -- 0.0779 0.0000 56.5128 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 0.01 2 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 -0.01 3 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 4 6 -0.03 -0.06 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 5 1 -0.24 -0.01 0.18 0.50 0.01 -0.25 0.01 0.00 0.00 6 1 -0.24 0.01 0.18 -0.50 0.01 0.25 -0.01 0.00 0.00 7 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 0.03 -0.01 -0.03 8 1 0.46 0.05 -0.22 -0.22 -0.02 0.16 -0.03 -0.01 0.03 9 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 -0.01 10 1 -0.05 -0.16 0.00 -0.18 -0.05 -0.03 -0.04 0.01 -0.02 11 1 -0.08 0.08 -0.03 0.14 -0.04 0.20 0.02 -0.01 0.02 12 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.01 13 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 -0.02 -0.01 -0.02 14 1 -0.05 0.16 0.00 0.18 -0.05 0.03 0.04 0.01 0.02 15 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.22 0.00 16 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 17 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 18 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.12 0.00 19 8 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 20 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 0.01 0.02 21 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 0.38 0.30 0.14 22 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.04 0.01 -0.02 23 1 0.12 0.17 -0.20 0.02 -0.01 0.01 -0.38 0.30 -0.14 25 26 27 A A A Frequencies -- 992.4151 997.4050 1006.3291 Red. masses -- 1.4935 2.3949 1.6743 Frc consts -- 0.8666 1.4037 0.9990 IR Inten -- 0.7606 4.0137 0.6907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.02 -0.03 2 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.01 0.03 3 6 -0.01 -0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 4 6 -0.01 0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 5 1 -0.02 -0.01 -0.01 -0.17 -0.13 -0.03 0.01 -0.18 -0.17 6 1 -0.02 0.01 -0.01 -0.17 0.13 -0.03 -0.02 -0.18 0.17 7 1 -0.01 -0.01 -0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 8 1 -0.01 0.01 -0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.13 9 6 0.01 0.02 0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 10 1 0.01 0.02 0.01 0.07 0.12 0.06 0.42 -0.12 0.16 11 1 0.01 0.02 0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 12 6 0.01 -0.02 0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 13 1 0.01 -0.02 0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 14 1 0.01 -0.02 0.01 0.08 -0.12 0.06 -0.42 -0.12 -0.16 15 6 -0.12 0.00 0.14 0.05 0.00 -0.01 0.00 0.01 0.00 16 1 0.63 0.00 0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 17 1 -0.31 0.00 -0.64 0.08 0.00 0.14 0.00 0.04 0.00 18 8 0.02 0.00 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 19 8 0.02 0.00 -0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 20 6 0.02 0.00 0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 21 1 -0.02 -0.07 -0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 22 6 0.02 0.00 0.01 -0.01 0.02 0.04 0.02 0.01 0.00 23 1 -0.02 0.07 -0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 28 29 30 A A A Frequencies -- 1036.7927 1043.7227 1049.4052 Red. masses -- 1.1225 1.7910 2.1142 Frc consts -- 0.7109 1.1495 1.3718 IR Inten -- 4.8590 35.4897 12.8340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.06 3 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 -0.03 4 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 0.03 5 1 0.01 0.00 0.00 0.04 0.02 -0.01 -0.19 -0.29 -0.13 6 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.19 -0.29 0.13 7 1 0.02 -0.01 -0.03 -0.09 0.03 0.11 -0.14 0.12 0.19 8 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 0.14 0.12 -0.19 9 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.13 -0.01 0.01 10 1 0.01 0.01 0.00 -0.02 0.04 -0.03 0.01 -0.27 0.10 11 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 0.22 -0.11 0.25 12 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.13 -0.01 -0.01 13 1 0.01 0.00 0.02 0.04 0.11 0.01 -0.22 -0.11 -0.25 14 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 -0.01 -0.27 -0.10 15 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 0.05 0.00 16 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 0.10 0.00 17 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 -0.14 0.00 18 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 0.02 -0.01 0.03 19 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 -0.02 -0.01 -0.03 20 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 21 1 0.17 0.09 0.04 -0.41 -0.42 -0.22 -0.11 0.04 0.08 22 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 23 1 -0.17 0.09 -0.04 -0.40 0.42 -0.21 0.11 0.04 -0.08 31 32 33 A A A Frequencies -- 1064.6931 1091.6439 1111.7178 Red. masses -- 3.9883 2.7095 1.7740 Frc consts -- 2.6637 1.9024 1.2918 IR Inten -- 0.2474 21.4503 15.6454 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.03 -0.02 0.02 -0.07 0.08 2 6 -0.01 0.00 0.03 0.00 -0.03 -0.02 0.02 0.07 0.08 3 6 0.04 0.02 -0.01 -0.03 -0.01 -0.01 0.01 0.08 0.01 4 6 -0.04 0.02 0.01 -0.03 0.01 -0.01 0.01 -0.08 0.01 5 1 -0.08 -0.14 -0.08 -0.04 -0.01 -0.03 0.07 -0.02 0.08 6 1 0.08 -0.14 0.08 -0.04 0.01 -0.03 0.07 0.02 0.08 7 1 -0.06 0.03 0.02 0.13 -0.03 0.02 -0.14 0.06 -0.37 8 1 0.06 0.03 -0.02 0.13 0.03 0.02 -0.15 -0.06 -0.37 9 6 0.05 0.00 0.02 0.02 0.00 0.04 -0.02 0.06 -0.06 10 1 0.03 -0.08 0.04 0.15 -0.21 0.12 -0.26 0.34 -0.17 11 1 0.08 -0.07 0.07 -0.18 0.34 -0.13 0.12 -0.20 0.07 12 6 -0.05 0.00 -0.02 0.02 0.00 0.04 -0.02 -0.06 -0.06 13 1 -0.08 -0.07 -0.06 -0.18 -0.34 -0.13 0.12 0.20 0.07 14 1 -0.03 -0.08 -0.04 0.15 0.21 0.12 -0.26 -0.34 -0.17 15 6 0.00 -0.21 0.00 0.10 0.00 0.10 0.02 0.00 0.02 16 1 0.00 -0.04 0.00 0.22 0.00 0.10 0.07 0.00 0.03 17 1 0.00 0.56 0.00 0.09 0.00 0.10 0.02 0.00 0.03 18 8 -0.13 0.05 -0.11 0.06 0.14 0.02 0.03 0.05 0.01 19 8 0.13 0.05 0.11 0.06 -0.14 0.02 0.03 -0.05 0.01 20 6 0.18 0.02 0.18 -0.13 0.03 -0.11 -0.06 0.01 -0.04 21 1 0.38 -0.09 -0.09 0.05 0.33 0.11 0.09 0.13 0.01 22 6 -0.18 0.02 -0.18 -0.13 -0.03 -0.11 -0.06 -0.01 -0.04 23 1 -0.38 -0.09 0.09 0.04 -0.33 0.11 0.09 -0.13 0.01 34 35 36 A A A Frequencies -- 1140.7022 1141.6725 1167.4093 Red. masses -- 1.3703 1.1135 2.5694 Frc consts -- 1.0505 0.8551 2.0631 IR Inten -- 4.6178 1.6784 184.4509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 2 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 3 6 0.07 0.05 -0.02 -0.02 0.00 0.01 -0.01 -0.01 0.01 4 6 0.07 -0.05 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 5 1 0.08 0.11 0.09 0.00 -0.01 -0.01 -0.01 0.06 0.03 6 1 0.08 -0.11 0.09 0.00 -0.02 0.01 -0.01 -0.06 0.03 7 1 -0.25 0.06 -0.26 -0.05 -0.01 -0.08 0.06 -0.01 0.07 8 1 -0.25 -0.06 -0.26 0.05 -0.01 0.07 0.06 0.01 0.07 9 6 -0.05 0.04 0.00 0.03 0.00 -0.06 0.01 0.02 0.00 10 1 0.13 -0.25 0.11 0.09 -0.42 0.11 -0.05 0.06 -0.02 11 1 -0.23 0.32 -0.21 -0.18 0.50 -0.11 0.00 0.00 -0.03 12 6 -0.05 -0.04 0.00 -0.03 0.00 0.06 0.01 -0.02 0.00 13 1 -0.23 -0.33 -0.21 0.18 0.50 0.11 0.00 0.00 -0.03 14 1 0.13 0.26 0.11 -0.09 -0.41 -0.11 -0.05 -0.06 -0.02 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 16 1 -0.03 0.00 -0.01 0.00 0.01 0.00 0.07 0.00 -0.04 17 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 0.07 18 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 19 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 20 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 21 1 -0.15 -0.06 0.03 0.01 -0.01 -0.02 -0.47 -0.38 -0.22 22 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 23 1 -0.15 0.06 0.03 -0.01 -0.01 0.02 -0.47 0.38 -0.22 37 38 39 A A A Frequencies -- 1173.5323 1190.3319 1192.2936 Red. masses -- 1.2155 1.0330 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0156 0.0071 3.4684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.03 -0.01 0.01 -0.02 0.00 -0.01 0.00 4 6 0.00 0.03 0.03 0.01 0.01 0.02 0.00 -0.01 0.00 5 1 0.07 0.61 0.30 -0.05 -0.31 -0.16 0.01 0.06 0.03 6 1 0.07 -0.61 0.30 0.05 -0.31 0.16 -0.01 0.06 -0.03 7 1 0.04 -0.04 0.02 -0.30 0.00 -0.49 0.03 -0.01 0.05 8 1 0.04 0.04 0.02 0.30 0.00 0.49 -0.03 -0.01 -0.05 9 6 -0.01 0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.03 0.18 -0.06 0.01 0.00 0.00 11 1 0.05 -0.05 0.05 -0.03 0.06 0.01 0.01 -0.01 0.01 12 6 -0.01 -0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 13 1 0.05 0.05 0.05 0.03 0.06 -0.01 -0.01 -0.01 -0.01 14 1 0.00 -0.01 0.00 0.03 0.18 0.06 -0.01 0.00 0.00 15 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 16 1 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.42 0.00 17 1 0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.35 0.00 18 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.03 -0.05 0.03 19 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.05 -0.03 20 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.06 0.04 21 1 0.07 0.03 0.00 -0.06 -0.03 -0.01 -0.37 -0.39 -0.20 22 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 -0.04 23 1 0.07 -0.03 0.00 0.06 -0.03 0.01 0.37 -0.39 0.20 40 41 42 A A A Frequencies -- 1201.4170 1269.9916 1276.9307 Red. masses -- 1.1078 1.1119 1.5428 Frc consts -- 0.9421 1.0566 1.4822 IR Inten -- 1.8918 15.8609 4.3999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.02 0.03 0.02 4 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.02 -0.03 0.02 5 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 6 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 7 1 0.19 0.01 0.24 0.04 0.01 0.06 0.18 0.02 0.20 8 1 0.19 -0.01 0.24 -0.04 0.01 -0.06 0.18 -0.02 0.20 9 6 0.00 0.04 0.00 -0.04 -0.04 -0.04 -0.01 0.15 0.00 10 1 -0.23 0.37 -0.14 0.46 0.18 -0.07 -0.24 -0.34 0.14 11 1 -0.19 0.34 -0.17 0.07 0.21 0.44 0.02 -0.30 -0.27 12 6 0.00 -0.04 0.00 0.04 -0.04 0.04 -0.01 -0.15 0.00 13 1 -0.19 -0.34 -0.17 -0.07 0.21 -0.44 0.02 0.30 -0.27 14 1 -0.23 -0.37 -0.14 -0.46 0.18 0.07 -0.24 0.34 0.14 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 17 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 18 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 0.00 0.03 0.02 0.01 0.00 0.04 0.01 0.00 22 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 0.00 0.03 -0.02 0.01 0.00 0.04 -0.01 0.00 43 44 45 A A A Frequencies -- 1285.3310 1287.4021 1301.8218 Red. masses -- 1.4473 1.1222 1.5251 Frc consts -- 1.4088 1.0958 1.5228 IR Inten -- 39.2512 2.5194 9.8507 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 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 3 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 4 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 5 1 -0.02 -0.13 -0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 6 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 7 1 0.15 0.02 0.17 0.02 0.00 0.02 0.08 0.00 0.14 8 1 0.15 -0.02 0.17 0.02 0.00 0.02 -0.08 0.00 -0.14 9 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.45 0.09 -0.02 -0.02 -0.02 0.01 -0.06 0.06 -0.03 11 1 0.09 0.15 0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 12 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.09 -0.15 0.40 0.00 0.02 -0.03 0.04 0.06 0.04 14 1 0.45 -0.09 -0.01 -0.02 0.02 0.01 0.06 0.06 0.03 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 16 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 17 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 0.60 0.00 18 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 19 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 20 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 21 1 0.01 0.00 -0.01 0.04 0.02 0.02 0.11 0.13 0.08 22 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 23 1 0.01 0.00 -0.01 0.04 -0.02 0.02 -0.10 0.14 -0.08 46 47 48 A A A Frequencies -- 1305.4156 1345.4596 1394.5198 Red. masses -- 1.3634 1.8489 4.6171 Frc consts -- 1.3689 1.9720 5.2901 IR Inten -- 2.2994 17.2354 35.6885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 0.18 0.07 2 6 0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 3 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 4 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 5 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 6 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 7 1 -0.20 0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 -0.22 8 1 0.20 0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 -0.22 9 6 0.00 0.03 0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 10 1 0.12 -0.14 0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 11 1 0.08 -0.14 0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 12 6 0.00 0.03 -0.01 0.11 0.11 0.09 0.02 -0.02 0.00 13 1 -0.08 -0.14 -0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 14 1 -0.12 -0.14 -0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 16 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 17 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 18 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 19 8 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 20 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 0.30 -0.03 21 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 22 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 23 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 49 50 51 A A A Frequencies -- 1441.5961 1557.4255 1607.3334 Red. masses -- 3.4397 8.7820 7.9805 Frc consts -- 4.2117 12.5504 12.1477 IR Inten -- 1.2783 17.1313 5.9552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 -0.09 -0.06 -0.34 -0.18 0.12 0.19 0.33 2 6 -0.04 -0.21 -0.09 -0.06 0.34 -0.18 -0.12 0.19 -0.33 3 6 0.12 -0.02 0.20 0.11 -0.13 0.19 0.16 -0.15 0.33 4 6 0.12 0.02 0.20 0.11 0.13 0.19 -0.16 -0.15 -0.33 5 1 -0.11 -0.20 -0.29 -0.07 -0.05 -0.02 0.03 -0.32 -0.05 6 1 -0.11 0.20 -0.29 -0.07 0.05 -0.02 -0.03 -0.32 0.05 7 1 -0.23 -0.05 -0.38 0.05 -0.09 0.09 -0.09 -0.14 -0.06 8 1 -0.23 0.06 -0.38 0.05 0.09 0.09 0.09 -0.14 0.06 9 6 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 0.04 0.01 0.04 10 1 -0.14 0.13 -0.07 -0.12 0.11 -0.04 0.16 -0.10 0.04 11 1 -0.06 0.09 -0.06 -0.07 0.10 -0.08 0.03 -0.05 0.06 12 6 -0.03 0.01 -0.03 -0.02 0.02 -0.01 -0.04 0.01 -0.04 13 1 -0.06 -0.09 -0.06 -0.07 -0.10 -0.08 -0.03 -0.05 -0.06 14 1 -0.14 -0.13 -0.07 -0.12 -0.11 -0.04 -0.16 -0.10 -0.04 15 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 6 -0.01 -0.01 0.00 -0.01 0.36 0.02 -0.02 0.01 0.00 21 1 0.04 0.00 -0.01 -0.11 0.09 -0.22 0.05 -0.01 -0.04 22 6 -0.01 0.01 0.00 -0.01 -0.36 0.02 0.02 0.01 0.00 23 1 0.04 0.00 -0.01 -0.11 -0.09 -0.22 -0.05 -0.01 0.04 52 53 54 A A A Frequencies -- 2653.2087 2661.2393 2675.5234 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5044 25.0259 69.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 10 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 11 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.17 12 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 14 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 15 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 55 56 57 A A A Frequencies -- 2699.4939 2737.0392 2738.5940 Red. masses -- 1.0403 1.0584 1.0649 Frc consts -- 4.4667 4.6717 4.7057 IR Inten -- 28.9617 0.9974 25.7348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 -0.01 5 1 0.00 0.00 -0.01 -0.03 0.04 -0.06 0.06 -0.07 0.11 6 1 0.00 0.00 -0.01 0.04 0.04 0.06 -0.06 -0.07 -0.11 7 1 0.00 0.00 0.00 -0.05 -0.33 0.04 0.08 0.53 -0.06 8 1 0.00 0.00 0.00 0.05 -0.32 -0.04 -0.07 0.50 0.05 9 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 10 1 0.00 0.00 0.01 -0.03 0.16 0.43 -0.02 0.11 0.30 11 1 0.00 0.00 0.00 0.35 0.13 -0.15 0.23 0.08 -0.10 12 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.02 0.01 13 1 0.00 0.00 0.00 -0.35 0.13 0.15 -0.17 0.06 0.07 14 1 0.00 0.00 0.01 0.03 0.15 -0.43 0.02 0.08 -0.22 15 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 21 1 0.01 -0.01 0.02 -0.04 0.08 -0.08 0.09 -0.18 0.18 22 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 23 1 0.01 0.01 0.02 0.04 0.08 0.08 -0.09 -0.18 -0.18 58 59 60 A A A Frequencies -- 2738.7516 2742.8073 2748.2243 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6282 4.7457 4.7802 IR Inten -- 39.1815 9.7132 204.9154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 0.02 0.00 4 6 -0.01 0.02 0.00 0.00 0.05 0.01 0.00 0.02 0.00 5 1 -0.01 0.01 -0.01 -0.06 0.08 -0.11 -0.02 0.02 -0.03 6 1 0.00 0.00 0.01 -0.06 -0.07 -0.11 0.02 0.02 0.03 7 1 0.02 0.13 -0.01 0.09 0.62 -0.07 -0.04 -0.29 0.03 8 1 0.03 -0.20 -0.02 0.09 -0.63 -0.07 0.04 -0.28 -0.03 9 6 -0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.03 0.17 0.47 0.01 -0.04 -0.12 0.00 -0.01 -0.03 11 1 0.37 0.13 -0.16 -0.08 -0.03 0.04 -0.02 -0.01 0.01 12 6 -0.03 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.41 -0.14 -0.17 -0.08 0.03 0.04 0.02 -0.01 -0.01 14 1 -0.04 -0.18 0.51 0.01 0.04 -0.12 0.00 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.04 -0.03 21 1 -0.01 0.02 -0.02 0.06 -0.13 0.13 0.21 -0.43 0.44 22 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 0.03 23 1 0.00 0.01 0.01 0.07 0.13 0.14 -0.20 -0.42 -0.43 61 62 63 A A A Frequencies -- 2754.8411 2758.5183 2769.1157 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1612 65.8538 57.1385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 2 6 0.01 0.00 0.01 0.02 0.03 0.04 -0.02 -0.02 -0.04 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 1 -0.08 0.09 -0.14 0.28 -0.34 0.52 0.28 -0.33 0.50 6 1 -0.08 -0.09 -0.14 -0.28 -0.34 -0.52 0.28 0.33 0.51 7 1 0.02 0.15 -0.02 -0.02 -0.17 0.02 0.03 0.18 -0.02 8 1 0.02 -0.15 -0.02 0.02 -0.17 -0.02 0.03 -0.18 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 11 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 14 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 -0.21 0.43 -0.45 -0.01 0.02 -0.02 -0.04 0.09 -0.09 22 6 0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 23 1 -0.21 -0.44 -0.45 0.01 0.02 0.02 -0.04 -0.09 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.930891668.814091815.05861 X 0.99938 -0.00001 0.03515 Y 0.00001 1.00000 -0.00009 Z -0.03515 0.00009 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09374 0.05190 0.04772 Rotational constants (GHZ): 1.95333 1.08145 0.99432 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.1 (Joules/Mol) 112.09920 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.93 182.93 228.33 262.46 293.51 (Kelvin) 323.36 368.87 517.01 656.41 758.50 769.70 819.96 1000.93 1106.52 1119.61 1134.75 1185.64 1238.47 1240.39 1340.60 1360.43 1379.04 1395.59 1427.86 1435.04 1447.88 1491.71 1501.68 1509.86 1531.85 1570.63 1599.51 1641.21 1642.61 1679.64 1688.45 1712.62 1715.44 1728.57 1827.23 1837.22 1849.30 1852.28 1873.03 1878.20 1935.81 2006.40 2074.13 2240.79 2312.59 3817.37 3828.92 3849.48 3883.96 3937.98 3940.22 3940.45 3946.28 3954.08 3963.60 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.963 Vibration 2 0.611 1.926 2.989 Vibration 3 0.621 1.893 2.565 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525735D-66 -66.279233 -152.613575 Total V=0 0.776166D+16 15.889955 36.587973 Vib (Bot) 0.119089D-79 -79.924128 -184.032106 Vib (Bot) 1 0.267236D+01 0.426895 0.982962 Vib (Bot) 2 0.160454D+01 0.205350 0.472836 Vib (Bot) 3 0.127439D+01 0.105303 0.242468 Vib (Bot) 4 0.110010D+01 0.041430 0.095397 Vib (Bot) 5 0.975912D+00 -0.010589 -0.024383 Vib (Bot) 6 0.878360D+00 -0.056327 -0.129699 Vib (Bot) 7 0.758937D+00 -0.119794 -0.275836 Vib (Bot) 8 0.510302D+00 -0.292173 -0.672753 Vib (Bot) 9 0.373974D+00 -0.427158 -0.983568 Vib (Bot) 10 0.304159D+00 -0.516899 -1.190204 Vib (Bot) 11 0.297565D+00 -0.526419 -1.212124 Vib (Bot) 12 0.270083D+00 -0.568503 -1.309027 Vib (V=0) 0.175817D+03 2.245060 5.169442 Vib (V=0) 1 0.321873D+01 0.507685 1.168987 Vib (V=0) 2 0.218064D+01 0.338584 0.779618 Vib (V=0) 3 0.186897D+01 0.271602 0.625386 Vib (V=0) 4 0.170839D+01 0.232587 0.535552 Vib (V=0) 5 0.159654D+01 0.203180 0.467840 Vib (V=0) 6 0.151070D+01 0.179178 0.412574 Vib (V=0) 7 0.140884D+01 0.148861 0.342765 Vib (V=0) 8 0.121443D+01 0.084372 0.194274 Vib (V=0) 9 0.112439D+01 0.050915 0.117236 Vib (V=0) 10 0.108525D+01 0.035528 0.081807 Vib (V=0) 11 0.108185D+01 0.034165 0.078669 Vib (V=0) 12 0.106828D+01 0.028686 0.066052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598846D+06 5.777315 13.302760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015079 0.000031179 0.000031547 2 6 0.000011230 -0.000029193 0.000022452 3 6 -0.000004391 0.000013303 -0.000036819 4 6 0.000002843 -0.000010894 -0.000045127 5 1 0.000001472 0.000000489 0.000000384 6 1 0.000001952 -0.000000993 0.000000330 7 1 -0.000000543 -0.000001921 -0.000003988 8 1 -0.000003453 -0.000002018 0.000000302 9 6 -0.000006352 0.000004837 0.000002794 10 1 0.000004534 0.000003008 -0.000000578 11 1 -0.000001945 -0.000002604 -0.000005777 12 6 0.000003951 -0.000000182 0.000002654 13 1 0.000000769 0.000000687 0.000001093 14 1 0.000004403 -0.000000192 -0.000003091 15 6 0.000000621 -0.000002142 0.000000089 16 1 0.000001593 0.000000007 0.000000004 17 1 -0.000000448 0.000000249 -0.000001605 18 8 -0.000005536 -0.000000285 0.000005049 19 8 0.000006851 0.000000790 0.000007025 20 6 0.000009899 0.000041329 -0.000009202 21 1 -0.000021057 0.000001297 0.000018303 22 6 -0.000014423 -0.000042363 0.000011028 23 1 -0.000007050 -0.000004387 0.000003133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045127 RMS 0.000013552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037387 RMS 0.000005233 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 --- -0.08427 0.00089 0.00183 0.00290 0.00484 Eigenvalues --- 0.00571 0.00925 0.00990 0.01177 0.01445 Eigenvalues --- 0.01565 0.01764 0.01944 0.02218 0.02366 Eigenvalues --- 0.02649 0.02890 0.03003 0.03098 0.03235 Eigenvalues --- 0.03666 0.04159 0.04532 0.04783 0.05012 Eigenvalues --- 0.05204 0.05464 0.05711 0.06778 0.06827 Eigenvalues --- 0.07181 0.07738 0.08516 0.08907 0.09797 Eigenvalues --- 0.10234 0.10423 0.10532 0.12907 0.18563 Eigenvalues --- 0.21193 0.22225 0.22642 0.23816 0.23976 Eigenvalues --- 0.24665 0.25140 0.25195 0.26360 0.26597 Eigenvalues --- 0.26788 0.27454 0.28155 0.28506 0.30766 Eigenvalues --- 0.32042 0.32225 0.34007 0.36179 0.41929 Eigenvalues --- 0.48709 0.51036 0.57119 Eigenvectors required to have negative eigenvalues: R12 R8 R9 D95 R27 1 0.61824 0.45033 0.16384 0.15425 -0.15273 R1 D93 A49 R2 R4 1 0.15111 -0.13874 0.13822 -0.13807 -0.13083 Angle between quadratic step and forces= 76.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030013 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.00002 0.00000 -0.00003 -0.00003 2.66063 R2 2.62350 0.00004 0.00000 0.00010 0.00010 2.62360 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.62361 0.00003 0.00000 -0.00001 -0.00001 2.62360 R5 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R6 2.05836 0.00000 0.00000 -0.00003 -0.00003 2.05833 R7 2.85373 0.00000 0.00000 -0.00006 -0.00006 2.85367 R8 4.04694 -0.00001 0.00000 0.00091 0.00091 4.04785 R9 4.45927 -0.00001 0.00000 -0.00054 -0.00054 4.45873 R10 2.05831 0.00000 0.00000 0.00002 0.00002 2.05833 R11 2.85363 0.00001 0.00000 0.00004 0.00004 2.85367 R12 4.04875 -0.00002 0.00000 -0.00090 -0.00090 4.04785 R13 4.56275 -0.00001 0.00000 -0.00031 -0.00031 4.56243 R14 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R15 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 R16 2.91503 0.00000 0.00000 -0.00002 -0.00002 2.91502 R17 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R18 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R19 4.40250 -0.00001 0.00000 -0.00096 -0.00096 4.40153 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 R22 2.74586 0.00001 0.00000 0.00004 0.00004 2.74589 R23 2.74594 0.00000 0.00000 -0.00004 -0.00004 2.74589 R24 2.66737 0.00000 0.00000 -0.00011 -0.00011 2.66726 R25 2.66718 0.00001 0.00000 0.00009 0.00009 2.66726 R26 2.02819 0.00000 0.00000 -0.00007 -0.00007 2.02812 R27 2.64436 0.00003 0.00000 0.00004 0.00004 2.64440 R28 2.02809 0.00000 0.00000 0.00003 0.00003 2.02812 A1 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A3 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A4 2.06023 0.00000 0.00000 0.00002 0.00002 2.06025 A5 2.09698 0.00000 0.00000 -0.00001 -0.00001 2.09696 A6 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A7 2.09649 0.00000 0.00000 0.00007 0.00007 2.09655 A8 2.09442 0.00000 0.00000 0.00007 0.00007 2.09449 A9 1.70250 0.00000 0.00000 -0.00023 -0.00023 1.70227 A10 2.16476 0.00000 0.00000 -0.00017 -0.00017 2.16459 A11 2.01601 0.00000 0.00000 0.00002 0.00002 2.01603 A12 1.71226 0.00000 0.00000 0.00002 0.00002 1.71227 A13 1.66245 0.00000 0.00000 -0.00016 -0.00016 1.66230 A14 1.49376 0.00000 0.00000 -0.00028 -0.00028 1.49348 A15 2.09663 0.00000 0.00000 -0.00007 -0.00007 2.09655 A16 2.09445 0.00000 0.00000 0.00005 0.00005 2.09450 A17 1.70219 0.00000 0.00000 0.00008 0.00008 1.70227 A18 2.01610 0.00000 0.00000 -0.00008 -0.00008 2.01603 A19 1.71218 0.00000 0.00000 0.00009 0.00009 1.71228 A20 1.66222 0.00000 0.00000 0.00008 0.00008 1.66230 A21 1.93901 0.00000 0.00000 -0.00006 -0.00006 1.93894 A22 1.87866 0.00000 0.00000 0.00008 0.00008 1.87874 A23 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A24 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A25 1.92719 0.00000 0.00000 -0.00006 -0.00006 1.92713 A26 1.90598 0.00000 0.00000 0.00007 0.00007 1.90605 A27 1.96888 0.00000 0.00000 0.00002 0.00002 1.96889 A28 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A29 1.93897 0.00000 0.00000 -0.00003 -0.00003 1.93894 A30 1.90603 0.00000 0.00000 0.00002 0.00002 1.90605 A31 1.92716 0.00000 0.00000 -0.00003 -0.00003 1.92713 A32 1.83852 0.00000 0.00000 0.00003 0.00003 1.83855 A33 1.69737 0.00000 0.00000 -0.00016 -0.00016 1.69721 A34 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A35 1.89744 0.00000 0.00000 -0.00003 -0.00003 1.89741 A36 1.89739 0.00000 0.00000 0.00003 0.00003 1.89741 A37 1.88614 0.00000 0.00000 -0.00002 -0.00002 1.88611 A38 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A39 1.85871 0.00001 0.00000 0.00002 0.00002 1.85873 A40 1.86977 0.00000 0.00000 0.00001 0.00001 1.86977 A41 1.86975 0.00000 0.00000 0.00002 0.00002 1.86977 A42 1.77904 0.00000 0.00000 -0.00018 -0.00018 1.77887 A43 1.88262 0.00000 0.00000 -0.00007 -0.00007 1.88255 A44 1.94712 0.00000 0.00000 0.00021 0.00021 1.94733 A45 1.90612 0.00000 0.00000 0.00007 0.00007 1.90620 A46 2.29927 0.00000 0.00000 0.00026 0.00026 2.29954 A47 0.96165 0.00000 0.00000 0.00016 0.00016 0.96181 A48 1.10955 0.00000 0.00000 0.00009 0.00009 1.10964 A49 1.46423 0.00000 0.00000 0.00059 0.00059 1.46482 A50 1.77801 0.00000 0.00000 0.00087 0.00087 1.77888 A51 1.77861 0.00000 0.00000 0.00025 0.00025 1.77887 A52 1.88248 0.00000 0.00000 0.00007 0.00007 1.88255 A53 1.53307 0.00000 0.00000 0.00007 0.00007 1.53314 A54 1.90627 0.00000 0.00000 -0.00007 -0.00007 1.90620 A55 1.94739 0.00000 0.00000 -0.00006 -0.00006 1.94733 A56 2.29960 0.00000 0.00000 -0.00006 -0.00006 2.29954 D1 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D2 -2.95195 0.00000 0.00000 0.00027 0.00027 -2.95167 D3 2.95144 0.00000 0.00000 0.00023 0.00023 2.95167 D4 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D5 2.95034 0.00000 0.00000 0.00028 0.00028 2.95063 D6 -0.61836 0.00000 0.00000 -0.00001 -0.00001 -0.61837 D7 1.13611 0.00000 0.00000 0.00014 0.00014 1.13626 D8 0.00006 0.00000 0.00000 0.00037 0.00037 0.00043 D9 2.71454 0.00000 0.00000 0.00007 0.00007 2.71462 D10 -1.81417 0.00000 0.00000 0.00023 0.00023 -1.81394 D11 -2.95078 0.00000 0.00000 0.00015 0.00015 -2.95063 D12 0.61863 0.00000 0.00000 -0.00026 -0.00026 0.61837 D13 -1.13630 0.00000 0.00000 0.00004 0.00004 -1.13626 D14 -1.23875 0.00000 0.00000 0.00021 0.00021 -1.23855 D15 -0.00062 0.00000 0.00000 0.00019 0.00019 -0.00043 D16 -2.71440 0.00000 0.00000 -0.00022 -0.00022 -2.71462 D17 1.81386 0.00000 0.00000 0.00009 0.00009 1.81394 D18 1.71140 0.00000 0.00000 0.00025 0.00025 1.71166 D19 -0.58832 0.00000 0.00000 -0.00010 -0.00010 -0.58842 D20 1.51565 0.00000 0.00000 -0.00006 -0.00006 1.51558 D21 -2.76304 0.00000 0.00000 -0.00005 -0.00005 -2.76309 D22 2.96220 0.00000 0.00000 -0.00051 -0.00051 2.96169 D23 -1.21702 0.00000 0.00000 -0.00047 -0.00047 -1.21749 D24 0.78748 0.00000 0.00000 -0.00045 -0.00045 0.78703 D25 1.18930 0.00000 0.00000 -0.00045 -0.00045 1.18885 D26 -2.98992 0.00000 0.00000 -0.00041 -0.00041 -2.99033 D27 -0.98542 0.00000 0.00000 -0.00039 -0.00039 -0.98582 D28 1.63047 0.00000 0.00000 -0.00046 -0.00046 1.63001 D29 -2.54875 0.00000 0.00000 -0.00042 -0.00042 -2.54917 D30 -0.54424 0.00000 0.00000 -0.00041 -0.00041 -0.54465 D31 -1.00629 0.00000 0.00000 -0.00024 -0.00024 -1.00654 D32 0.99960 0.00000 0.00000 -0.00027 -0.00027 0.99933 D33 1.12330 0.00000 0.00000 -0.00023 -0.00023 1.12307 D34 3.12920 0.00000 0.00000 -0.00026 -0.00026 3.12894 D35 -3.12241 0.00000 0.00000 -0.00024 -0.00024 -3.12265 D36 -1.11652 0.00000 0.00000 -0.00027 -0.00027 -1.11678 D37 2.44012 0.00000 0.00000 0.00005 0.00005 2.44017 D38 0.28332 0.00000 0.00000 0.00023 0.00023 0.28356 D39 2.76355 0.00000 0.00000 -0.00046 -0.00046 2.76308 D40 -1.51511 0.00000 0.00000 -0.00048 -0.00048 -1.51558 D41 0.58876 0.00000 0.00000 -0.00034 -0.00034 0.58842 D42 -0.78629 0.00000 0.00000 -0.00074 -0.00074 -0.78703 D43 1.21824 0.00000 0.00000 -0.00076 -0.00076 1.21749 D44 -2.96108 0.00000 0.00000 -0.00062 -0.00062 -2.96170 D45 0.98643 0.00000 0.00000 -0.00061 -0.00061 0.98582 D46 2.99096 0.00000 0.00000 -0.00062 -0.00062 2.99033 D47 -1.18836 0.00000 0.00000 -0.00049 -0.00049 -1.18885 D48 1.00681 0.00000 0.00000 -0.00028 -0.00028 1.00654 D49 -0.99900 0.00000 0.00000 -0.00034 -0.00034 -0.99933 D50 2.95463 0.00000 0.00000 -0.00032 -0.00032 2.95431 D51 -1.12283 0.00000 0.00000 -0.00024 -0.00024 -1.12307 D52 -3.12864 0.00000 0.00000 -0.00030 -0.00030 -3.12894 D53 0.82498 0.00000 0.00000 -0.00028 -0.00028 0.82470 D54 3.12285 -0.00001 0.00000 -0.00020 -0.00020 3.12265 D55 1.11704 0.00000 0.00000 -0.00026 -0.00026 1.11678 D56 -1.21252 0.00000 0.00000 -0.00024 -0.00024 -1.21276 D57 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D58 -2.08863 0.00000 0.00000 0.00033 0.00033 -2.08831 D59 2.18081 0.00000 0.00000 0.00030 0.00030 2.18111 D60 -2.18159 0.00000 0.00000 0.00048 0.00048 -2.18111 D61 2.01332 0.00000 0.00000 0.00045 0.00045 2.01377 D62 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D63 2.08781 0.00000 0.00000 0.00050 0.00050 2.08831 D64 -0.00047 0.00000 0.00000 0.00048 0.00048 0.00000 D65 -2.01421 0.00000 0.00000 0.00044 0.00044 -2.01377 D66 0.55520 0.00000 0.00000 0.00045 0.00045 0.55565 D67 -1.64289 0.00000 0.00000 0.00048 0.00048 -1.64241 D68 2.58459 0.00000 0.00000 0.00045 0.00045 2.58504 D69 -0.39384 0.00000 0.00000 -0.00030 -0.00030 -0.39415 D70 -0.90238 0.00000 0.00000 -0.00034 -0.00034 -0.90272 D71 0.44059 0.00000 0.00000 -0.00011 -0.00011 0.44048 D72 -1.88861 0.00000 0.00000 -0.00035 -0.00035 -1.88896 D73 2.17583 0.00000 0.00000 -0.00032 -0.00032 2.17551 D74 0.15298 0.00000 0.00000 -0.00032 -0.00032 0.15266 D75 1.88874 0.00000 0.00000 0.00022 0.00022 1.88896 D76 -2.17576 0.00000 0.00000 0.00025 0.00025 -2.17551 D77 -0.15289 0.00000 0.00000 0.00023 0.00023 -0.15266 D78 1.89174 0.00000 0.00000 0.00016 0.00016 1.89190 D79 -2.77772 0.00000 0.00000 -0.00065 -0.00065 -2.77837 D80 -0.09680 0.00000 0.00000 0.00030 0.00030 -0.09651 D81 -1.89167 0.00000 0.00000 -0.00023 -0.00023 -1.89190 D82 0.09656 0.00000 0.00000 -0.00006 -0.00006 0.09651 D83 2.77877 0.00000 0.00000 -0.00040 -0.00040 2.77838 D84 -1.44413 0.00000 0.00000 0.00055 0.00055 -1.44357 D85 -2.51441 0.00000 0.00000 0.00049 0.00049 -2.51392 D86 2.29497 0.00000 0.00000 -0.00061 -0.00061 2.29436 D87 1.22469 0.00000 0.00000 -0.00067 -0.00067 1.22402 D88 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D89 -1.92008 0.00000 0.00000 0.00006 0.00006 -1.92002 D90 1.80716 0.00000 0.00000 0.00049 0.00049 1.80765 D91 1.91988 0.00000 0.00000 0.00014 0.00014 1.92002 D92 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D93 -2.55580 0.00000 0.00000 0.00029 0.00029 -2.55552 D94 -1.80897 0.00000 0.00000 0.00132 0.00132 -1.80765 D95 2.55449 0.00000 0.00000 0.00102 0.00102 2.55551 D96 -0.00146 0.00000 0.00000 0.00146 0.00146 0.00000 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.716917D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5101 -DE/DX = 0.0 ! ! R8 R(3,20) 2.1415 -DE/DX = 0.0 ! ! R9 R(3,21) 2.3597 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0892 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5101 -DE/DX = 0.0 ! ! R12 R(4,22) 2.1425 -DE/DX = 0.0 ! ! R13 R(7,21) 2.4145 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1057 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R19 R(14,21) 2.3297 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0979 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0971 -DE/DX = 0.0 ! ! R22 R(15,18) 1.453 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4531 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4115 -DE/DX = 0.0 ! ! R25 R(19,22) 1.4114 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0733 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3993 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0441 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1458 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.8902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0422 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1479 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.8888 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.1199 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0017 -DE/DX = 0.0 ! ! A9 A(2,3,20) 97.5459 -DE/DX = 0.0 ! ! A10 A(2,3,21) 124.0314 -DE/DX = 0.0 ! ! A11 A(7,3,12) 115.5088 -DE/DX = 0.0 ! ! A12 A(7,3,20) 98.1052 -DE/DX = 0.0 ! ! A13 A(12,3,20) 95.2515 -DE/DX = 0.0 ! ! A14 A(12,3,21) 85.5861 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.1279 -DE/DX = 0.0 ! ! A16 A(1,4,9) 120.0031 -DE/DX = 0.0 ! ! A17 A(1,4,22) 97.5286 -DE/DX = 0.0 ! ! A18 A(8,4,9) 115.5141 -DE/DX = 0.0 ! ! A19 A(8,4,22) 98.1007 -DE/DX = 0.0 ! ! A20 A(9,4,22) 95.2379 -DE/DX = 0.0 ! ! A21 A(4,9,10) 111.0968 -DE/DX = 0.0 ! ! A22 A(4,9,11) 107.6392 -DE/DX = 0.0 ! ! A23 A(4,9,12) 112.8089 -DE/DX = 0.0 ! ! A24 A(10,9,11) 105.3424 -DE/DX = 0.0 ! ! A25 A(10,9,12) 110.4199 -DE/DX = 0.0 ! ! A26 A(11,9,12) 109.2048 -DE/DX = 0.0 ! ! A27 A(3,12,9) 112.8083 -DE/DX = 0.0 ! ! A28 A(3,12,13) 107.644 -DE/DX = 0.0 ! ! A29 A(3,12,14) 111.095 -DE/DX = 0.0 ! ! A30 A(9,12,13) 109.2072 -DE/DX = 0.0 ! ! A31 A(9,12,14) 110.4182 -DE/DX = 0.0 ! ! A32 A(13,12,14) 105.3396 -DE/DX = 0.0 ! ! A33 A(12,14,21) 97.2521 -DE/DX = 0.0 ! ! A34 A(16,15,17) 116.3554 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7154 -DE/DX = 0.0 ! ! A36 A(16,15,19) 108.7123 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.0677 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.0662 -DE/DX = 0.0 ! ! A39 A(18,15,19) 106.4962 -DE/DX = 0.0 ! ! A40 A(15,18,20) 107.1299 -DE/DX = 0.0 ! ! A41 A(15,19,22) 107.1289 -DE/DX = 0.0 ! ! A42 A(3,20,18) 101.9317 -DE/DX = 0.0 ! ! A43 A(3,20,22) 107.8661 -DE/DX = 0.0 ! ! A44 A(18,20,21) 111.5617 -DE/DX = 0.0 ! ! A45 A(18,20,22) 109.2129 -DE/DX = 0.0 ! ! A46 A(21,20,22) 131.7385 -DE/DX = 0.0 ! ! A47 A(3,21,14) 55.0986 -DE/DX = 0.0 ! ! A48 A(7,21,14) 63.5726 -DE/DX = 0.0 ! ! A49 A(7,21,20) 83.894 -DE/DX = 0.0 ! ! A50 A(14,21,20) 101.8722 -DE/DX = 0.0 ! ! A51 A(4,22,19) 101.907 -DE/DX = 0.0 ! ! A52 A(4,22,20) 107.8579 -DE/DX = 0.0 ! ! A53 A(4,22,23) 87.8383 -DE/DX = 0.0 ! ! A54 A(19,22,20) 109.2212 -DE/DX = 0.0 ! ! A55 A(19,22,23) 111.5773 -DE/DX = 0.0 ! ! A56 A(20,22,23) 131.7573 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0183 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -169.1341 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.1052 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0106 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 169.0423 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -35.4294 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 65.0946 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0035 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 155.5318 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -103.9442 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -169.067 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 35.445 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -65.1052 -DE/DX = 0.0 ! ! D14 D(1,2,3,21) -70.9754 -DE/DX = 0.0 ! ! D15 D(6,2,3,7) -0.0355 -DE/DX = 0.0 ! ! D16 D(6,2,3,12) -155.5235 -DE/DX = 0.0 ! ! D17 D(6,2,3,20) 103.9263 -DE/DX = 0.0 ! ! D18 D(6,2,3,21) 98.0561 -DE/DX = 0.0 ! ! D19 D(2,3,12,9) -33.7082 -DE/DX = 0.0 ! ! D20 D(2,3,12,13) 86.8401 -DE/DX = 0.0 ! ! D21 D(2,3,12,14) -158.3104 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 169.7216 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -69.7301 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 45.1194 -DE/DX = 0.0 ! ! D25 D(20,3,12,9) 68.1416 -DE/DX = 0.0 ! ! D26 D(20,3,12,13) -171.3101 -DE/DX = 0.0 ! ! D27 D(20,3,12,14) -56.4605 -DE/DX = 0.0 ! ! D28 D(21,3,12,9) 93.4193 -DE/DX = 0.0 ! ! D29 D(21,3,12,13) -146.0324 -DE/DX = 0.0 ! ! D30 D(21,3,12,14) -31.1829 -DE/DX = 0.0 ! ! D31 D(2,3,20,18) -57.6563 -DE/DX = 0.0 ! ! D32 D(2,3,20,22) 57.2731 -DE/DX = 0.0 ! ! D33 D(7,3,20,18) 64.3605 -DE/DX = 0.0 ! ! D34 D(7,3,20,22) 179.2899 -DE/DX = 0.0 ! ! D35 D(12,3,20,18) -178.901 -DE/DX = 0.0 ! ! D36 D(12,3,20,22) -63.9717 -DE/DX = 0.0 ! ! D37 D(2,3,21,14) 139.8084 -DE/DX = 0.0 ! ! D38 D(12,3,21,14) 16.2332 -DE/DX = 0.0 ! ! D39 D(1,4,9,10) 158.3397 -DE/DX = 0.0 ! ! D40 D(1,4,9,11) -86.8092 -DE/DX = 0.0 ! ! D41 D(1,4,9,12) 33.7334 -DE/DX = 0.0 ! ! D42 D(8,4,9,10) -45.0509 -DE/DX = 0.0 ! ! D43 D(8,4,9,11) 69.8002 -DE/DX = 0.0 ! ! D44 D(8,4,9,12) -169.6572 -DE/DX = 0.0 ! ! D45 D(22,4,9,10) 56.5182 -DE/DX = 0.0 ! ! D46 D(22,4,9,11) 171.3693 -DE/DX = 0.0 ! ! D47 D(22,4,9,12) -68.0882 -DE/DX = 0.0 ! ! D48 D(1,4,22,19) 57.6861 -DE/DX = 0.0 ! ! D49 D(1,4,22,20) -57.2383 -DE/DX = 0.0 ! ! D50 D(1,4,22,23) 169.2877 -DE/DX = 0.0 ! ! D51 D(8,4,22,19) -64.3335 -DE/DX = 0.0 ! ! D52 D(8,4,22,20) -179.2579 -DE/DX = 0.0 ! ! D53 D(8,4,22,23) 47.2681 -DE/DX = 0.0 ! ! D54 D(9,4,22,19) 178.9261 -DE/DX = 0.0 ! ! D55 D(9,4,22,20) 64.0017 -DE/DX = 0.0 ! ! D56 D(9,4,22,23) -69.4722 -DE/DX = 0.0 ! ! D57 D(4,9,12,3) -0.02 -DE/DX = 0.0 ! ! D58 D(4,9,12,13) -119.6698 -DE/DX = 0.0 ! ! D59 D(4,9,12,14) 124.9514 -DE/DX = 0.0 ! ! D60 D(10,9,12,3) -124.9956 -DE/DX = 0.0 ! ! D61 D(10,9,12,13) 115.3546 -DE/DX = 0.0 ! ! D62 D(10,9,12,14) -0.0242 -DE/DX = 0.0 ! ! D63 D(11,9,12,3) 119.6226 -DE/DX = 0.0 ! ! D64 D(11,9,12,13) -0.0272 -DE/DX = 0.0 ! ! D65 D(11,9,12,14) -115.4059 -DE/DX = 0.0 ! ! D66 D(3,12,14,21) 31.8103 -DE/DX = 0.0 ! ! D67 D(9,12,14,21) -94.1308 -DE/DX = 0.0 ! ! D68 D(13,12,14,21) 148.0863 -DE/DX = 0.0 ! ! D69 D(12,14,21,3) -22.5656 -DE/DX = 0.0 ! ! D70 D(12,14,21,7) -51.7027 -DE/DX = 0.0 ! ! D71 D(12,14,21,20) 25.2439 -DE/DX = 0.0 ! ! D72 D(16,15,18,20) -108.2094 -DE/DX = 0.0 ! ! D73 D(17,15,18,20) 124.6659 -DE/DX = 0.0 ! ! D74 D(19,15,18,20) 8.7652 -DE/DX = 0.0 ! ! D75 D(16,15,19,22) 108.2166 -DE/DX = 0.0 ! ! D76 D(17,15,19,22) -124.6617 -DE/DX = 0.0 ! ! D77 D(18,15,19,22) -8.7601 -DE/DX = 0.0 ! ! D78 D(15,18,20,3) 108.3887 -DE/DX = 0.0 ! ! D79 D(15,18,20,21) -159.1517 -DE/DX = 0.0 ! ! D80 D(15,18,20,22) -5.5465 -DE/DX = 0.0 ! ! D81 D(15,19,22,4) -108.3848 -DE/DX = 0.0 ! ! D82 D(15,19,22,20) 5.5326 -DE/DX = 0.0 ! ! D83 D(15,19,22,23) 159.2119 -DE/DX = 0.0 ! ! D84 D(18,20,21,7) -82.7423 -DE/DX = 0.0 ! ! D85 D(18,20,21,14) -144.065 -DE/DX = 0.0 ! ! D86 D(22,20,21,7) 131.4922 -DE/DX = 0.0 ! ! D87 D(22,20,21,14) 70.1695 -DE/DX = 0.0 ! ! D88 D(3,20,22,4) -0.0201 -DE/DX = 0.0 ! ! D89 D(3,20,22,19) -110.0124 -DE/DX = 0.0 ! ! D90 D(3,20,22,23) 103.5424 -DE/DX = 0.0 ! ! D91 D(18,20,22,4) 110.0009 -DE/DX = 0.0 ! ! D92 D(18,20,22,19) 0.0086 -DE/DX = 0.0 ! ! D93 D(18,20,22,23) -146.4366 -DE/DX = 0.0 ! ! D94 D(21,20,22,4) -103.6461 -DE/DX = 0.0 ! ! D95 D(21,20,22,19) 146.3617 -DE/DX = 0.0 ! ! D96 D(21,20,22,23) -0.0836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C9H12O2|FM1914|06-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.6085187534,-0.7458172517,1.4272357658|C,-0 .5840736045,0.6610471426,1.4770532549|C,-0.9655136326,1.3611275648,0.3 404267296|C,-1.0129707862,-1.3501295696,0.2446141669|H,-0.1542790984,- 1.3277409198,2.2237711014|H,-0.1110595056,1.1691085516,2.3122481037|H, -0.7928753326,2.4346705298,0.27607162|H,-0.8773264034,-2.4216723187,0. 1039865485|C,-2.0952509181,-0.7156603077,-0.595893663|H,-2.0423632473, -1.0658042689,-1.6433355086|H,-3.0740161627,-1.0777160002,-0.213899114 4|C,-2.068124174,0.8257168486,-0.5416594301|H,-3.0341943983,1.19427026 78,-0.1344299977|H,-2.0012320093,1.2464763556,-1.5619612732|C,2.404672 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 13:47:02 2017.