Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9636. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_m in.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 1 B7 4 A6 6 D5 0 H 8 B8 1 A7 4 D6 0 C 8 B9 1 A8 4 D7 0 H 10 B10 8 A9 1 D8 0 C 1 B11 8 A10 10 D9 0 C 12 B12 1 A11 8 D10 0 C 13 B13 12 A12 1 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 12 B16 1 A15 8 D14 0 H 13 B17 12 A16 1 D15 0 H 14 B18 13 A17 12 D16 0 H 16 B19 15 A18 14 D17 0 H 17 B20 12 A19 1 D18 0 O 15 B21 14 A20 13 D19 0 O 12 B22 1 A21 8 D20 0 Variables: B1 1.11818 B2 1.11811 B3 1.5092 B4 1.08764 B5 1.35934 B6 1.08905 B7 1.50919 B8 1.08763 B9 1.35933 B10 1.08906 B11 3.7381 B12 1.39516 B13 1.39471 B14 1.39543 B15 1.39483 B16 1.39483 B17 1.09966 B18 1.09968 B19 1.09976 B20 1.0996 B21 1.43 B22 1.43 A1 108.84514 A2 111.28655 A3 121.99649 A4 109.50605 A5 127.98861 A6 102.85298 A7 121.99911 A8 109.5107 A9 127.98294 A10 81.3246 A11 34.93709 A12 120.00863 A13 119.99416 A14 119.99399 A15 115.89429 A16 119.98077 A17 120.01279 A18 120.01134 A19 120.008 A20 119.98114 A21 112.52341 D1 -122.9589 D2 60.77018 D3 -119.21413 D4 179.98801 D5 0.0273 D6 179.98507 D7 -0.02836 D8 -179.98724 D9 32.79401 D10 90.11015 D11 -93.06993 D12 -0.05684 D13 0.03411 D14 -15.88583 D15 86.85097 D16 179.96185 D17 -179.99951 D18 -140.54213 D19 -179.99644 D20 -159.3119 Add virtual bond connecting atoms C12 and H7 Dist= 3.86D+00. Add virtual bond connecting atoms C13 and C6 Dist= 4.08D+00. Add virtual bond connecting atoms C14 and C10 Dist= 4.06D+00. Add virtual bond connecting atoms C15 and C10 Dist= 4.09D+00. Add virtual bond connecting atoms C15 and H11 Dist= 3.82D+00. The following ModRedundant input section has been read: B 4 13 F B 8 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1182 estimate D2E/DX2 ! ! R2 R(1,3) 1.1181 estimate D2E/DX2 ! ! R3 R(1,4) 1.5092 estimate D2E/DX2 ! ! R4 R(1,8) 1.5092 estimate D2E/DX2 ! ! R5 R(4,5) 1.0876 estimate D2E/DX2 ! ! R6 R(4,6) 1.3593 estimate D2E/DX2 ! ! R7 R(4,13) 2.2 Frozen ! ! R8 R(6,7) 1.089 estimate D2E/DX2 ! ! R9 R(6,10) 1.4718 estimate D2E/DX2 ! ! R10 R(6,13) 2.1573 estimate D2E/DX2 ! ! R11 R(7,12) 2.0411 estimate D2E/DX2 ! ! R12 R(8,9) 1.0876 estimate D2E/DX2 ! ! R13 R(8,10) 1.3593 estimate D2E/DX2 ! ! R14 R(8,14) 2.2385 Frozen ! ! R15 R(10,11) 1.0891 estimate D2E/DX2 ! ! R16 R(10,14) 2.1476 estimate D2E/DX2 ! ! R17 R(10,15) 2.1649 estimate D2E/DX2 ! ! R18 R(11,15) 2.0192 estimate D2E/DX2 ! ! R19 R(12,13) 1.3952 estimate D2E/DX2 ! ! R20 R(12,17) 1.3948 estimate D2E/DX2 ! ! R21 R(12,23) 1.43 estimate D2E/DX2 ! ! R22 R(13,14) 1.3947 estimate D2E/DX2 ! ! R23 R(13,18) 1.0997 estimate D2E/DX2 ! ! R24 R(14,15) 1.3954 estimate D2E/DX2 ! ! R25 R(14,19) 1.0997 estimate D2E/DX2 ! ! R26 R(15,16) 1.3948 estimate D2E/DX2 ! ! R27 R(15,22) 1.43 estimate D2E/DX2 ! ! R28 R(16,17) 1.3951 estimate D2E/DX2 ! ! R29 R(16,20) 1.0998 estimate D2E/DX2 ! ! R30 R(17,21) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.8451 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.2528 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.2562 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2866 estimate D2E/DX2 ! ! A5 A(3,1,8) 111.2847 estimate D2E/DX2 ! ! A6 A(4,1,8) 102.853 estimate D2E/DX2 ! ! A7 A(1,4,5) 121.9965 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.5061 estimate D2E/DX2 ! ! A9 A(5,4,6) 128.4975 estimate D2E/DX2 ! ! A10 A(4,6,7) 127.9886 estimate D2E/DX2 ! ! A11 A(4,6,10) 109.0681 estimate D2E/DX2 ! ! A12 A(4,6,13) 73.541 estimate D2E/DX2 ! ! A13 A(7,6,10) 122.9433 estimate D2E/DX2 ! ! A14 A(7,6,13) 103.8137 estimate D2E/DX2 ! ! A15 A(10,6,13) 90.8848 estimate D2E/DX2 ! ! A16 A(6,7,12) 84.0739 estimate D2E/DX2 ! ! A17 A(1,8,9) 121.9991 estimate D2E/DX2 ! ! A18 A(1,8,10) 109.5107 estimate D2E/DX2 ! ! A19 A(9,8,10) 128.4902 estimate D2E/DX2 ! ! A20 A(6,10,8) 109.0622 estimate D2E/DX2 ! ! A21 A(6,10,11) 122.9549 estimate D2E/DX2 ! ! A22 A(6,10,14) 87.0434 estimate D2E/DX2 ! ! A23 A(6,10,15) 104.9341 estimate D2E/DX2 ! ! A24 A(8,10,11) 127.9829 estimate D2E/DX2 ! ! A25 A(8,10,14) 75.6322 estimate D2E/DX2 ! ! A26 A(8,10,15) 100.7787 estimate D2E/DX2 ! ! A27 A(11,10,14) 105.272 estimate D2E/DX2 ! ! A28 A(7,12,13) 98.5764 estimate D2E/DX2 ! ! A29 A(7,12,17) 76.2976 estimate D2E/DX2 ! ! A30 A(7,12,23) 95.0394 estimate D2E/DX2 ! ! A31 A(13,12,17) 119.9985 estimate D2E/DX2 ! ! A32 A(13,12,23) 119.9972 estimate D2E/DX2 ! ! A33 A(17,12,23) 120.0043 estimate D2E/DX2 ! ! A34 A(6,13,12) 73.5231 estimate D2E/DX2 ! ! A35 A(6,13,14) 88.6009 estimate D2E/DX2 ! ! A36 A(6,13,18) 107.8738 estimate D2E/DX2 ! ! A37 A(12,13,14) 120.0086 estimate D2E/DX2 ! ! A38 A(12,13,18) 119.9808 estimate D2E/DX2 ! ! A39 A(14,13,18) 120.0106 estimate D2E/DX2 ! ! A40 A(10,14,13) 93.4522 estimate D2E/DX2 ! ! A41 A(10,14,19) 104.6198 estimate D2E/DX2 ! ! A42 A(13,14,15) 119.9942 estimate D2E/DX2 ! ! A43 A(13,14,19) 120.0128 estimate D2E/DX2 ! ! A44 A(15,14,19) 119.993 estimate D2E/DX2 ! ! A45 A(10,15,16) 94.1069 estimate D2E/DX2 ! ! A46 A(10,15,22) 105.2177 estimate D2E/DX2 ! ! A47 A(11,15,14) 100.2841 estimate D2E/DX2 ! ! A48 A(11,15,16) 81.0016 estimate D2E/DX2 ! ! A49 A(11,15,22) 88.7107 estimate D2E/DX2 ! ! A50 A(14,15,16) 119.994 estimate D2E/DX2 ! ! A51 A(14,15,22) 119.9811 estimate D2E/DX2 ! ! A52 A(16,15,22) 120.0249 estimate D2E/DX2 ! ! A53 A(15,16,17) 120.0047 estimate D2E/DX2 ! ! A54 A(15,16,20) 120.0113 estimate D2E/DX2 ! ! A55 A(17,16,20) 119.984 estimate D2E/DX2 ! ! A56 A(12,17,16) 120.0 estimate D2E/DX2 ! ! A57 A(12,17,21) 120.008 estimate D2E/DX2 ! ! A58 A(16,17,21) 119.992 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.7967 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 119.219 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 60.7702 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -119.2141 estimate D2E/DX2 ! ! D5 D(8,1,4,5) -179.9884 estimate D2E/DX2 ! ! D6 D(8,1,4,6) 0.0273 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 60.7957 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -119.2177 estimate D2E/DX2 ! ! D9 D(3,1,8,9) -60.7722 estimate D2E/DX2 ! ! D10 D(3,1,8,10) 119.2143 estimate D2E/DX2 ! ! D11 D(4,1,8,9) 179.9851 estimate D2E/DX2 ! ! D12 D(4,1,8,10) -0.0284 estimate D2E/DX2 ! ! D13 D(1,4,6,7) 179.988 estimate D2E/DX2 ! ! D14 D(1,4,6,10) -0.017 estimate D2E/DX2 ! ! D15 D(1,4,6,13) 85.1022 estimate D2E/DX2 ! ! D16 D(5,4,6,7) 0.005 estimate D2E/DX2 ! ! D17 D(5,4,6,10) 180.0 estimate D2E/DX2 ! ! D18 D(5,4,6,13) -94.8808 estimate D2E/DX2 ! ! D19 D(4,6,7,12) -80.4804 estimate D2E/DX2 ! ! D20 D(10,6,7,12) 99.5253 estimate D2E/DX2 ! ! D21 D(13,6,7,12) -0.7441 estimate D2E/DX2 ! ! D22 D(4,6,10,8) -0.0017 estimate D2E/DX2 ! ! D23 D(4,6,10,11) -179.9952 estimate D2E/DX2 ! ! D24 D(4,6,10,14) 73.6941 estimate D2E/DX2 ! ! D25 D(4,6,10,15) 107.2725 estimate D2E/DX2 ! ! D26 D(7,6,10,8) 179.9936 estimate D2E/DX2 ! ! D27 D(7,6,10,11) 0.0001 estimate D2E/DX2 ! ! D28 D(7,6,10,14) -106.3107 estimate D2E/DX2 ! ! D29 D(7,6,10,15) -72.7323 estimate D2E/DX2 ! ! D30 D(13,6,10,8) -72.8756 estimate D2E/DX2 ! ! D31 D(13,6,10,11) 107.1309 estimate D2E/DX2 ! ! D32 D(13,6,10,14) 0.8201 estimate D2E/DX2 ! ! D33 D(13,6,10,15) 34.3985 estimate D2E/DX2 ! ! D34 D(4,6,13,12) 127.1642 estimate D2E/DX2 ! ! D35 D(4,6,13,14) -110.9028 estimate D2E/DX2 ! ! D36 D(4,6,13,18) 10.2824 estimate D2E/DX2 ! ! D37 D(7,6,13,12) 1.1292 estimate D2E/DX2 ! ! D38 D(7,6,13,14) 123.0623 estimate D2E/DX2 ! ! D39 D(7,6,13,18) -115.7526 estimate D2E/DX2 ! ! D40 D(10,6,13,12) -123.1946 estimate D2E/DX2 ! ! D41 D(10,6,13,14) -1.2616 estimate D2E/DX2 ! ! D42 D(10,6,13,18) 119.9235 estimate D2E/DX2 ! ! D43 D(6,7,12,13) 1.13 estimate D2E/DX2 ! ! D44 D(6,7,12,17) -117.7955 estimate D2E/DX2 ! ! D45 D(6,7,12,23) 122.5208 estimate D2E/DX2 ! ! D46 D(1,8,10,6) 0.0197 estimate D2E/DX2 ! ! D47 D(1,8,10,11) -179.9872 estimate D2E/DX2 ! ! D48 D(1,8,10,14) -81.652 estimate D2E/DX2 ! ! D49 D(1,8,10,15) -110.0607 estimate D2E/DX2 ! ! D50 D(9,8,10,6) -179.9949 estimate D2E/DX2 ! ! D51 D(9,8,10,11) -0.0018 estimate D2E/DX2 ! ! D52 D(9,8,10,14) 98.3335 estimate D2E/DX2 ! ! D53 D(9,8,10,15) 69.9247 estimate D2E/DX2 ! ! D54 D(6,10,14,13) -1.2707 estimate D2E/DX2 ! ! D55 D(6,10,14,19) -123.5202 estimate D2E/DX2 ! ! D56 D(8,10,14,13) 109.2666 estimate D2E/DX2 ! ! D57 D(8,10,14,19) -12.9828 estimate D2E/DX2 ! ! D58 D(11,10,14,13) -124.6749 estimate D2E/DX2 ! ! D59 D(11,10,14,19) 113.0757 estimate D2E/DX2 ! ! D60 D(6,10,15,16) 55.9896 estimate D2E/DX2 ! ! D61 D(6,10,15,22) 178.6341 estimate D2E/DX2 ! ! D62 D(8,10,15,16) 169.2467 estimate D2E/DX2 ! ! D63 D(8,10,15,22) -68.1088 estimate D2E/DX2 ! ! D64 D(7,12,13,6) -0.5917 estimate D2E/DX2 ! ! D65 D(7,12,13,14) -79.0414 estimate D2E/DX2 ! ! D66 D(7,12,13,18) 100.8795 estimate D2E/DX2 ! ! D67 D(17,12,13,6) 78.4821 estimate D2E/DX2 ! ! D68 D(17,12,13,14) 0.0323 estimate D2E/DX2 ! ! D69 D(17,12,13,18) 179.9532 estimate D2E/DX2 ! ! D70 D(23,12,13,6) -101.5232 estimate D2E/DX2 ! ! D71 D(23,12,13,14) -179.9729 estimate D2E/DX2 ! ! D72 D(23,12,13,18) -0.052 estimate D2E/DX2 ! ! D73 D(7,12,17,16) 92.1055 estimate D2E/DX2 ! ! D74 D(7,12,17,21) -87.9202 estimate D2E/DX2 ! ! D75 D(13,12,17,16) 0.0149 estimate D2E/DX2 ! ! D76 D(13,12,17,21) 179.9892 estimate D2E/DX2 ! ! D77 D(23,12,17,16) -179.9798 estimate D2E/DX2 ! ! D78 D(23,12,17,21) -0.0056 estimate D2E/DX2 ! ! D79 D(6,13,14,10) 0.866 estimate D2E/DX2 ! ! D80 D(6,13,14,15) -70.074 estimate D2E/DX2 ! ! D81 D(6,13,14,19) 109.9446 estimate D2E/DX2 ! ! D82 D(12,13,14,10) 70.8832 estimate D2E/DX2 ! ! D83 D(12,13,14,15) -0.0568 estimate D2E/DX2 ! ! D84 D(12,13,14,19) 179.9619 estimate D2E/DX2 ! ! D85 D(18,13,14,10) -109.0377 estimate D2E/DX2 ! ! D86 D(18,13,14,15) -179.9777 estimate D2E/DX2 ! ! D87 D(18,13,14,19) 0.041 estimate D2E/DX2 ! ! D88 D(13,14,15,11) 85.514 estimate D2E/DX2 ! ! D89 D(13,14,15,16) 0.0341 estimate D2E/DX2 ! ! D90 D(13,14,15,22) -179.9964 estimate D2E/DX2 ! ! D91 D(19,14,15,11) -94.5047 estimate D2E/DX2 ! ! D92 D(19,14,15,16) -179.9846 estimate D2E/DX2 ! ! D93 D(19,14,15,22) -0.0151 estimate D2E/DX2 ! ! D94 D(10,15,16,17) -69.7472 estimate D2E/DX2 ! ! D95 D(10,15,16,20) 110.2402 estimate D2E/DX2 ! ! D96 D(11,15,16,17) -96.7232 estimate D2E/DX2 ! ! D97 D(11,15,16,20) 83.2642 estimate D2E/DX2 ! ! D98 D(14,15,16,17) 0.0131 estimate D2E/DX2 ! ! D99 D(14,15,16,20) -179.9995 estimate D2E/DX2 ! ! D100 D(22,15,16,17) -179.9563 estimate D2E/DX2 ! ! D101 D(22,15,16,20) 0.0311 estimate D2E/DX2 ! ! D102 D(15,16,17,12) -0.0376 estimate D2E/DX2 ! ! D103 D(15,16,17,21) 179.9881 estimate D2E/DX2 ! ! D104 D(20,16,17,12) 179.975 estimate D2E/DX2 ! ! D105 D(20,16,17,21) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.118175 3 1 0 1.058176 0.000000 -0.361163 4 6 0 -0.765639 -1.179921 -0.547062 5 1 0 -0.471381 -2.205613 -0.336520 6 6 0 -1.810589 -0.735867 -1.294530 7 1 0 -2.553986 -1.328122 -1.826145 8 6 0 -0.765616 1.179889 -0.547141 9 1 0 -0.471412 2.205603 -0.336655 10 6 0 -1.810577 0.735909 -1.294610 11 1 0 -2.553879 1.328313 -1.826227 12 6 0 -1.096838 -1.495554 -3.245556 13 6 0 -0.094685 -0.769264 -2.601613 14 6 0 -0.123238 0.625053 -2.618520 15 6 0 -1.153652 1.293712 -3.280606 16 6 0 -2.155272 0.567530 -3.924776 17 6 0 -2.127103 -0.827209 -3.906932 18 1 0 0.716998 -1.296472 -2.079632 19 1 0 0.666293 1.197590 -2.110446 20 1 0 -2.967490 1.094220 -4.446671 21 1 0 -2.916939 -1.399482 -4.414663 22 8 0 -1.182613 2.723315 -3.297829 23 8 0 -1.067639 -2.925143 -3.227576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118175 0.000000 3 H 1.118112 1.818840 0.000000 4 C 1.509203 2.179778 2.180154 0.000000 5 H 2.280389 2.683853 2.684191 1.087640 0.000000 6 C 2.344257 3.104976 3.105235 1.359343 2.207128 7 H 3.409041 4.117739 4.117984 2.203679 2.706698 8 C 1.509195 2.179813 2.180125 2.359810 3.404785 9 H 2.280406 2.683923 2.684199 3.404793 4.411216 10 C 2.344305 3.105041 3.105258 2.306757 3.371043 11 H 3.409079 4.117793 4.117981 3.335461 4.364019 12 C 3.738097 4.741507 3.898781 2.737004 3.059064 13 C 2.714613 3.799679 2.634478 2.200000 2.708440 14 C 2.694907 3.790616 2.623374 2.821622 3.652588 15 C 3.710388 4.727989 3.884459 3.706977 4.623679 16 C 4.513441 5.513496 4.831943 4.048903 4.837499 17 C 4.524706 5.519107 4.837639 3.642351 4.170043 18 H 2.553389 3.524329 2.179536 2.135549 2.297221 19 H 2.516377 3.507444 2.155872 3.185460 4.002862 20 H 5.456757 6.400845 5.839065 5.022630 5.832049 21 H 5.473238 6.409320 5.847303 4.431099 4.823054 22 O 4.437420 5.321288 4.589290 4.793312 5.793922 23 O 4.484814 5.346201 4.614312 3.212812 3.038330 6 7 8 9 10 6 C 0.000000 7 H 1.089045 0.000000 8 C 2.306660 3.335302 0.000000 9 H 3.370929 4.363818 1.087635 0.000000 10 C 1.471776 2.257302 1.359328 2.207044 0.000000 11 H 2.257437 2.656435 2.203628 2.706498 1.089062 12 C 2.212028 2.041088 3.814335 4.748834 3.048777 13 C 2.157292 2.638529 2.910361 3.757898 2.630226 14 C 2.540120 3.217342 2.238549 2.797547 2.147589 15 C 2.914662 3.309140 2.763215 3.156556 2.164919 16 C 2.955646 2.855997 3.703315 4.288738 2.657995 17 C 2.633091 2.182388 4.143704 4.968515 3.060679 18 H 2.705432 3.280944 3.267880 4.088376 3.336985 19 H 3.246370 4.102468 2.120047 2.335979 2.648325 20 H 3.824085 3.592476 4.479053 4.935363 3.376732 21 H 3.376333 2.614814 5.122409 5.967193 3.939373 22 O 4.046419 4.523346 3.181562 3.089075 2.890849 23 O 3.013564 2.593012 4.911948 5.919245 4.206140 11 12 13 14 15 11 H 0.000000 12 C 3.480185 0.000000 13 C 3.323957 1.395160 0.000000 14 C 2.651475 2.416205 1.394712 0.000000 15 C 2.019171 2.790065 2.416260 1.395427 0.000000 16 C 2.267506 2.416183 2.789946 2.416356 1.394825 17 C 3.026177 1.394829 2.416183 2.790080 2.416236 18 H 4.201470 2.165414 1.099655 2.165330 3.413316 19 H 3.235333 3.413229 2.165375 1.099680 2.165806 20 H 2.663193 3.413055 3.889707 3.413506 2.165528 21 H 3.777920 2.165365 3.413128 3.889684 3.412999 22 O 2.447859 4.220065 3.723763 2.446720 1.430000 23 O 4.718535 1.430000 2.446688 3.723806 4.220065 16 17 18 19 20 16 C 0.000000 17 C 1.395138 0.000000 18 H 3.889601 3.412938 0.000000 19 H 3.413209 3.889760 2.494768 0.000000 20 H 1.099761 2.165516 4.989362 4.321228 0.000000 21 H 2.165471 1.099604 4.320704 4.989364 2.494420 22 O 2.446740 3.724149 4.609904 2.675101 2.675738 23 O 3.723949 2.446490 2.674935 4.609927 4.609870 21 22 23 21 H 0.000000 22 O 4.610061 0.000000 23 O 2.675206 5.650065 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 0.549559 2.439239 0.196540 2 1 0 0.764139 3.461422 -0.202723 3 1 0 0.534045 2.483760 1.313658 4 6 0 -0.750782 1.900905 -0.348441 5 1 0 -1.700697 2.399990 -0.170860 6 6 0 -0.512127 0.759971 -1.047816 7 1 0 -1.232403 0.127655 -1.564922 8 6 0 1.562046 1.435119 -0.297710 9 1 0 2.622694 1.529278 -0.076102 10 6 0 0.930341 0.469439 -1.016167 11 1 0 1.371149 -0.396645 -1.507741 12 6 0 -1.594814 -0.620913 0.299038 13 6 0 -0.708461 0.179256 1.020549 14 6 0 0.653409 -0.121485 1.029867 15 6 0 1.129322 -1.223548 0.318403 16 6 0 0.243058 -2.023757 -0.402526 17 6 0 -1.119065 -1.722211 -0.412547 18 1 0 -1.083744 1.047877 1.580819 19 1 0 1.352187 0.509537 1.598036 20 1 0 0.617823 -2.892386 -0.963338 21 1 0 -1.817535 -2.353080 -0.981118 22 8 0 2.525693 -1.531687 0.328212 23 8 0 -2.991015 -0.312000 0.289182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206887 1.0782318 0.6921648 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 447.4330442931 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.243262677130 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.23984 -1.12269 -1.06933 -0.99822 -0.99108 Alpha occ. eigenvalues -- -0.96135 -0.94441 -0.90115 -0.82346 -0.79250 Alpha occ. eigenvalues -- -0.75281 -0.73076 -0.68878 -0.64793 -0.62010 Alpha occ. eigenvalues -- -0.60893 -0.60661 -0.56929 -0.54813 -0.54543 Alpha occ. eigenvalues -- -0.53557 -0.52453 -0.51016 -0.49864 -0.49271 Alpha occ. eigenvalues -- -0.49205 -0.46508 -0.43978 -0.39601 -0.37438 Alpha occ. eigenvalues -- -0.37133 -0.36982 -0.35381 Alpha virt. eigenvalues -- -0.10163 -0.03327 -0.01976 0.00832 0.02133 Alpha virt. eigenvalues -- 0.05705 0.08786 0.09416 0.10152 0.10596 Alpha virt. eigenvalues -- 0.11768 0.11858 0.12312 0.13048 0.13669 Alpha virt. eigenvalues -- 0.14191 0.15572 0.15707 0.16409 0.17098 Alpha virt. eigenvalues -- 0.17317 0.17808 0.17866 0.18544 0.18640 Alpha virt. eigenvalues -- 0.18820 0.18897 0.19030 0.19502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.352807 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.811644 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.812959 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.006417 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832248 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212255 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810984 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.989287 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833600 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.216905 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.805910 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.524325 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.260709 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.265509 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.520117 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206899 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.208310 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.804713 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.805669 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.802460 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.802279 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.562537 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.551455 Mulliken charges: 1 1 C -0.352807 2 H 0.188356 3 H 0.187041 4 C -0.006417 5 H 0.167752 6 C -0.212255 7 H 0.189016 8 C 0.010713 9 H 0.166400 10 C -0.216905 11 H 0.194090 12 C 0.475675 13 C -0.260709 14 C -0.265509 15 C 0.479883 16 C -0.206899 17 C -0.208310 18 H 0.195287 19 H 0.194331 20 H 0.197540 21 H 0.197721 22 O -0.562537 23 O -0.551455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022590 4 C 0.161335 6 C -0.023239 8 C 0.177112 10 C -0.022815 12 C 0.475675 13 C -0.065422 14 C -0.071178 15 C 0.479883 16 C -0.009359 17 C -0.010589 22 O -0.562537 23 O -0.551455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8832 Y= 3.8284 Z= -1.1188 Tot= 4.0852 N-N= 4.474330442931D+02 E-N=-8.090838375420D+02 KE=-4.132242615311D+01 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 0.003919729 0.000237809 0.023252725 2 1 0.002528301 -0.000030170 -0.004343526 3 1 -0.001808390 0.000087198 0.008519038 4 6 -0.000519099 -0.013915492 0.026752608 5 1 -0.002308705 0.002480311 0.000699129 6 6 -0.045000909 0.002555515 0.041061690 7 1 -0.012243803 -0.000955716 0.018619758 8 6 0.000694862 0.013428789 0.025988645 9 1 -0.002018737 -0.002627676 -0.000103070 10 6 -0.042090488 -0.004650556 0.035578404 11 1 -0.012507900 0.002200396 0.017836262 12 6 0.024355467 -0.237866535 -0.020497892 13 6 0.076092909 0.043129302 -0.004801016 14 6 0.081116118 -0.038508632 -0.009598351 15 6 0.015664568 0.235217562 -0.027155680 16 6 -0.051655281 -0.073778040 -0.048398228 17 6 -0.054316229 0.070536602 -0.050703183 18 1 0.008225746 -0.003114011 -0.013920573 19 1 0.008687529 0.002830362 -0.015055251 20 1 0.001935414 0.000685002 0.000505771 21 1 0.001843414 -0.000663472 0.000445168 22 8 0.003549824 -0.170227918 -0.001129733 23 8 -0.004144341 0.172949370 -0.003552695 ------------------------------------------------------------------- Cartesian Forces: Max 0.237866535 RMS 0.056517878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173028931 RMS 0.021666362 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01146 0.01431 0.01746 0.01893 0.02155 Eigenvalues --- 0.02156 0.02579 0.03005 0.03245 0.03470 Eigenvalues --- 0.03527 0.03822 0.04010 0.04177 0.04919 Eigenvalues --- 0.05009 0.05199 0.05819 0.06216 0.06749 Eigenvalues --- 0.07186 0.07248 0.07976 0.08443 0.09221 Eigenvalues --- 0.09383 0.10613 0.11303 0.13472 0.14307 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16852 Eigenvalues --- 0.17800 0.19239 0.20072 0.26220 0.28773 Eigenvalues --- 0.30377 0.30672 0.31657 0.31750 0.31756 Eigenvalues --- 0.33364 0.33709 0.33718 0.33720 0.33726 Eigenvalues --- 0.35087 0.35087 0.38120 0.40989 0.40989 Eigenvalues --- 0.41780 0.42805 0.43321 0.44400 0.46471 Eigenvalues --- 0.496681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.62099132D-01 EMin= 1.14648244D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.02401335 RMS(Int)= 0.00016558 Iteration 2 RMS(Cart)= 0.00013392 RMS(Int)= 0.00007026 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007026 Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11304 -0.00434 0.00000 -0.00487 -0.00487 2.10817 R2 2.11293 -0.00446 0.00000 -0.00501 -0.00501 2.10792 R3 2.85198 0.01019 0.00000 0.00938 0.00938 2.86136 R4 2.85197 0.01059 0.00000 0.00942 0.00942 2.86138 R5 2.05534 -0.00283 0.00000 -0.00297 -0.00297 2.05237 R6 2.56879 0.01021 0.00000 0.00217 0.00224 2.57102 R7 4.15740 0.03963 0.00000 0.00000 0.00000 4.15739 R8 2.05800 0.00962 0.00000 0.00565 0.00548 2.06348 R9 2.78125 0.00415 0.00000 0.00105 0.00108 2.78234 R10 4.07669 0.04017 0.00000 0.05422 0.05406 4.13075 R11 3.85710 0.02929 0.00000 0.07326 0.07350 3.93060 R12 2.05533 -0.00304 0.00000 -0.00319 -0.00319 2.05214 R13 2.56876 0.01156 0.00000 0.00366 0.00370 2.57246 R14 4.23025 0.03591 0.00000 0.00000 0.00000 4.23025 R15 2.05803 0.00366 0.00000 0.00366 0.00354 2.06157 R16 4.05836 0.03800 0.00000 0.04934 0.04927 4.10762 R17 4.09110 0.03569 0.00000 0.05950 0.05963 4.15073 R18 3.81568 0.01842 0.00000 0.05503 0.05515 3.87083 R19 2.63647 0.06478 0.00000 0.05995 0.06012 2.69659 R20 2.63584 0.07621 0.00000 0.06586 0.06580 2.70164 R21 2.70231 -0.17303 0.00000 -0.16277 -0.16277 2.53953 R22 2.63562 -0.00680 0.00000 -0.00052 -0.00050 2.63513 R23 2.07805 0.00096 0.00000 0.00103 0.00103 2.07908 R24 2.63697 0.05246 0.00000 0.05482 0.05496 2.69193 R25 2.07809 0.00076 0.00000 0.00081 0.00081 2.07891 R26 2.63584 0.07753 0.00000 0.06580 0.06581 2.70165 R27 2.70231 -0.17024 0.00000 -0.16015 -0.16015 2.54216 R28 2.63643 -0.03820 0.00000 -0.03309 -0.03315 2.60328 R29 2.07825 -0.00134 0.00000 -0.00145 -0.00145 2.07680 R30 2.07795 -0.00118 0.00000 -0.00128 -0.00128 2.07667 A1 1.89971 -0.00431 0.00000 -0.00851 -0.00851 1.89119 A2 1.94173 0.00327 0.00000 0.00934 0.00933 1.95106 A3 1.94179 0.00384 0.00000 0.01009 0.01008 1.95186 A4 1.94232 0.00195 0.00000 0.00065 0.00068 1.94299 A5 1.94229 0.00130 0.00000 -0.00026 -0.00022 1.94206 A6 1.79512 -0.00580 0.00000 -0.01080 -0.01085 1.78428 A7 2.12924 -0.00092 0.00000 -0.00210 -0.00212 2.12712 A8 1.91124 0.00299 0.00000 0.00614 0.00606 1.91730 A9 2.24270 -0.00207 0.00000 -0.00403 -0.00404 2.23866 A10 2.23382 0.00064 0.00000 0.00064 0.00059 2.23441 A11 1.90360 0.00106 0.00000 0.00027 0.00018 1.90378 A12 1.28353 0.00158 0.00000 -0.01839 -0.01828 1.26525 A13 2.14577 -0.00170 0.00000 -0.00091 -0.00090 2.14487 A14 1.81189 -0.00016 0.00000 0.00618 0.00605 1.81794 A15 1.58624 -0.00197 0.00000 -0.00332 -0.00330 1.58294 A16 1.46737 0.01274 0.00000 0.00661 0.00657 1.47394 A17 2.12929 -0.00175 0.00000 -0.00262 -0.00262 2.12667 A18 1.91132 0.00500 0.00000 0.00775 0.00770 1.91902 A19 2.24258 -0.00325 0.00000 -0.00513 -0.00512 2.23745 A20 1.90349 -0.00325 0.00000 -0.00335 -0.00337 1.90012 A21 2.14597 0.00209 0.00000 0.00202 0.00203 2.14800 A22 1.51919 -0.00036 0.00000 0.00339 0.00337 1.52256 A23 1.83145 0.00126 0.00000 0.00081 0.00076 1.83220 A24 2.23372 0.00117 0.00000 0.00133 0.00132 2.23504 A25 1.32003 0.00038 0.00000 -0.01728 -0.01718 1.30285 A26 1.75892 0.00815 0.00000 -0.00750 -0.00744 1.75148 A27 1.83734 0.00080 0.00000 0.00598 0.00586 1.84320 A28 1.72048 -0.01205 0.00000 -0.01877 -0.01863 1.70185 A29 1.33164 0.00933 0.00000 0.02022 0.02017 1.35182 A30 1.65875 0.00420 0.00000 0.00454 0.00453 1.66328 A31 2.09437 0.00310 0.00000 0.00893 0.00902 2.10339 A32 2.09435 -0.00023 0.00000 -0.00266 -0.00269 2.09165 A33 2.09447 -0.00287 0.00000 -0.00627 -0.00635 2.08813 A34 1.28322 -0.00061 0.00000 0.00576 0.00574 1.28896 A35 1.54638 0.00107 0.00000 0.00166 0.00167 1.54805 A36 1.88275 0.00411 0.00000 0.00837 0.00835 1.89110 A37 2.09455 -0.00256 0.00000 -0.00631 -0.00634 2.08821 A38 2.09406 0.00227 0.00000 0.00259 0.00251 2.09657 A39 2.09458 0.00030 0.00000 0.00374 0.00367 2.09825 A40 1.63105 0.00134 0.00000 -0.00167 -0.00168 1.62937 A41 1.82596 0.00565 0.00000 0.01067 0.01063 1.83659 A42 2.09429 -0.00560 0.00000 -0.00950 -0.00947 2.08482 A43 2.09462 0.00197 0.00000 0.00520 0.00516 2.09977 A44 2.09427 0.00362 0.00000 0.00430 0.00423 2.09850 A45 1.64248 0.00802 0.00000 0.01582 0.01584 1.65832 A46 1.83640 0.00080 0.00000 0.00247 0.00246 1.83885 A47 1.75029 -0.00609 0.00000 -0.01326 -0.01320 1.73708 A48 1.41374 0.00863 0.00000 0.01877 0.01879 1.43253 A49 1.54829 0.00159 0.00000 0.00427 0.00428 1.55257 A50 2.09429 0.00746 0.00000 0.01213 0.01214 2.10643 A51 2.09407 -0.00248 0.00000 -0.00541 -0.00539 2.08868 A52 2.09483 -0.00498 0.00000 -0.00671 -0.00681 2.08802 A53 2.09448 -0.00043 0.00000 -0.00253 -0.00255 2.09192 A54 2.09459 -0.00135 0.00000 -0.00136 -0.00135 2.09325 A55 2.09411 0.00179 0.00000 0.00389 0.00390 2.09802 A56 2.09440 -0.00197 0.00000 -0.00272 -0.00282 2.09158 A57 2.09453 -0.00057 0.00000 -0.00124 -0.00120 2.09334 A58 2.09426 0.00254 0.00000 0.00396 0.00401 2.09826 D1 -1.06110 0.00145 0.00000 0.00112 0.00114 -1.05996 D2 2.08076 -0.00338 0.00000 -0.01276 -0.01277 2.06799 D3 1.06064 -0.00043 0.00000 -0.00281 -0.00278 1.05786 D4 -2.08068 -0.00527 0.00000 -0.01670 -0.01669 -2.09737 D5 -3.14139 -0.00130 0.00000 -0.00901 -0.00891 3.13289 D6 0.00048 -0.00613 0.00000 -0.02289 -0.02282 -0.02234 D7 1.06109 -0.00137 0.00000 0.00009 0.00007 1.06116 D8 -2.08074 0.00259 0.00000 0.00983 0.00985 -2.07089 D9 -1.06068 0.00057 0.00000 0.00413 0.00411 -1.05657 D10 2.08068 0.00453 0.00000 0.01387 0.01389 2.09457 D11 3.14133 0.00099 0.00000 0.00970 0.00960 -3.13226 D12 -0.00050 0.00494 0.00000 0.01944 0.01937 0.01888 D13 3.14138 0.00404 0.00000 0.00156 0.00156 -3.14025 D14 -0.00030 0.00514 0.00000 0.01829 0.01834 0.01804 D15 1.48531 0.00320 0.00000 0.00768 0.00776 1.49307 D16 0.00009 -0.00119 0.00000 -0.01349 -0.01349 -0.01340 D17 3.14159 -0.00010 0.00000 0.00324 0.00329 -3.13830 D18 -1.65598 -0.00204 0.00000 -0.00737 -0.00729 -1.66327 D19 -1.40465 -0.00438 0.00000 0.01225 0.01219 -1.39245 D20 1.73704 -0.00561 0.00000 -0.00660 -0.00669 1.73035 D21 -0.01299 -0.00243 0.00000 -0.00647 -0.00650 -0.01948 D22 -0.00003 -0.00190 0.00000 -0.00553 -0.00552 -0.00555 D23 -3.14151 -0.00011 0.00000 -0.01253 -0.01254 3.12914 D24 1.28620 -0.00112 0.00000 -0.02221 -0.02210 1.26411 D25 1.87226 0.00658 0.00000 -0.01491 -0.01485 1.85740 D26 3.14148 -0.00087 0.00000 0.01018 0.01022 -3.13148 D27 0.00000 0.00091 0.00000 0.00318 0.00321 0.00321 D28 -1.85547 -0.00009 0.00000 -0.00650 -0.00635 -1.86183 D29 -1.26942 0.00761 0.00000 0.00080 0.00089 -1.26853 D30 -1.27192 -0.00277 0.00000 0.01520 0.01510 -1.25682 D31 1.86979 -0.00099 0.00000 0.00820 0.00808 1.87787 D32 0.01431 -0.00199 0.00000 -0.00148 -0.00148 0.01283 D33 0.60037 0.00571 0.00000 0.00582 0.00577 0.60613 D34 2.21943 0.00422 0.00000 0.00760 0.00758 2.22701 D35 -1.93562 0.00123 0.00000 -0.00094 -0.00095 -1.93657 D36 0.17946 0.00262 0.00000 0.00504 0.00501 0.18447 D37 0.01971 0.00338 0.00000 0.00972 0.00972 0.02943 D38 2.14784 0.00039 0.00000 0.00118 0.00119 2.14903 D39 -2.02026 0.00178 0.00000 0.00715 0.00715 -2.01311 D40 -2.15015 0.00579 0.00000 0.01055 0.01056 -2.13959 D41 -0.02202 0.00281 0.00000 0.00200 0.00203 -0.01999 D42 2.09306 0.00420 0.00000 0.00798 0.00799 2.10105 D43 0.01972 0.00336 0.00000 0.00955 0.00947 0.02919 D44 -2.05592 -0.00253 0.00000 -0.00407 -0.00393 -2.05985 D45 2.13839 0.00174 0.00000 0.00419 0.00413 2.14252 D46 0.00034 -0.00217 0.00000 -0.00964 -0.00967 -0.00933 D47 -3.14137 -0.00407 0.00000 -0.00218 -0.00220 3.13961 D48 -1.42510 -0.00293 0.00000 -0.00773 -0.00783 -1.43292 D49 -1.92092 -0.00605 0.00000 -0.00615 -0.00619 -1.92711 D50 -3.14150 0.00212 0.00000 0.00092 0.00090 -3.14061 D51 -0.00003 0.00022 0.00000 0.00837 0.00837 0.00834 D52 1.71624 0.00136 0.00000 0.00283 0.00274 1.71898 D53 1.22042 -0.00177 0.00000 0.00440 0.00438 1.22479 D54 -0.02218 0.00281 0.00000 0.00200 0.00203 -0.02015 D55 -2.15583 -0.00107 0.00000 -0.00545 -0.00541 -2.16124 D56 1.90706 -0.00053 0.00000 0.00012 0.00010 1.90716 D57 -0.22659 -0.00442 0.00000 -0.00732 -0.00734 -0.23393 D58 -2.17599 0.00065 0.00000 -0.00181 -0.00182 -2.17781 D59 1.97354 -0.00324 0.00000 -0.00926 -0.00926 1.96429 D60 0.97720 0.00118 0.00000 -0.00185 -0.00180 0.97540 D61 3.11775 -0.00097 0.00000 -0.00254 -0.00248 3.11527 D62 2.95391 0.00109 0.00000 -0.00801 -0.00797 2.94595 D63 -1.18872 -0.00106 0.00000 -0.00870 -0.00864 -1.19737 D64 -0.01033 -0.00172 0.00000 -0.00488 -0.00478 -0.01511 D65 -1.37953 -0.00371 0.00000 -0.01331 -0.01314 -1.39268 D66 1.76068 0.00235 0.00000 0.00747 0.00757 1.76825 D67 1.36977 0.00246 0.00000 0.00837 0.00833 1.37810 D68 0.00056 0.00046 0.00000 -0.00006 -0.00003 0.00054 D69 3.14078 0.00652 0.00000 0.02072 0.02069 -3.12172 D70 -1.77191 0.00080 0.00000 0.00203 0.00196 -1.76996 D71 -3.14112 -0.00119 0.00000 -0.00640 -0.00640 3.13566 D72 -0.00091 0.00487 0.00000 0.01439 0.01431 0.01340 D73 1.60754 -0.01135 0.00000 -0.01697 -0.01675 1.59079 D74 -1.53450 -0.00853 0.00000 -0.01257 -0.01239 -1.54688 D75 0.00026 -0.00180 0.00000 -0.00441 -0.00449 -0.00423 D76 3.14140 0.00102 0.00000 -0.00001 -0.00013 3.14127 D77 -3.14124 -0.00014 0.00000 0.00193 0.00187 -3.13937 D78 -0.00010 0.00268 0.00000 0.00633 0.00623 0.00614 D79 0.01511 -0.00204 0.00000 -0.00155 -0.00155 0.01356 D80 -1.22302 0.00198 0.00000 -0.00286 -0.00286 -1.22588 D81 1.91890 0.00601 0.00000 0.01140 0.01138 1.93028 D82 1.23715 -0.00149 0.00000 0.00775 0.00769 1.24484 D83 -0.00099 0.00253 0.00000 0.00645 0.00638 0.00539 D84 3.14093 0.00656 0.00000 0.02070 0.02062 -3.12163 D85 -1.90307 -0.00756 0.00000 -0.01303 -0.01304 -1.91611 D86 -3.14120 -0.00353 0.00000 -0.01434 -0.01435 3.12763 D87 0.00072 0.00050 0.00000 -0.00008 -0.00011 0.00061 D88 1.49250 0.00345 0.00000 0.00766 0.00753 1.50003 D89 0.00060 -0.00416 0.00000 -0.00832 -0.00842 -0.00783 D90 -3.14153 0.00114 0.00000 0.00360 0.00360 -3.13793 D91 -1.64942 -0.00058 0.00000 -0.00659 -0.00670 -1.65612 D92 -3.14132 -0.00819 0.00000 -0.02258 -0.02265 3.11921 D93 -0.00026 -0.00289 0.00000 -0.01065 -0.01063 -0.01090 D94 -1.21732 0.00218 0.00000 0.00308 0.00298 -1.21434 D95 1.92405 0.00058 0.00000 0.00230 0.00224 1.92629 D96 -1.68814 0.00571 0.00000 0.00976 0.00952 -1.67861 D97 1.45323 0.00411 0.00000 0.00898 0.00878 1.46202 D98 0.00023 0.00282 0.00000 0.00385 0.00393 0.00416 D99 -3.14158 0.00122 0.00000 0.00307 0.00319 -3.13839 D100 -3.14083 -0.00248 0.00000 -0.00808 -0.00808 3.13427 D101 0.00054 -0.00408 0.00000 -0.00886 -0.00882 -0.00828 D102 -0.00066 0.00017 0.00000 0.00252 0.00250 0.00185 D103 3.14138 -0.00265 0.00000 -0.00188 -0.00187 3.13951 D104 3.14116 0.00177 0.00000 0.00331 0.00325 -3.13878 D105 0.00001 -0.00105 0.00000 -0.00109 -0.00113 -0.00112 Item Value Threshold Converged? Maximum Force 0.173029 0.000450 NO RMS Force 0.021243 0.000300 NO Maximum Displacement 0.153780 0.001800 NO RMS Displacement 0.024063 0.001200 NO Predicted change in Energy=-7.178012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010646 0.000591 0.020145 2 1 0 0.019549 0.000619 1.135706 3 1 0 1.066506 0.000789 -0.339601 4 6 0 -0.760244 -1.178165 -0.535695 5 1 0 -0.465640 -2.203514 -0.332184 6 6 0 -1.819420 -0.734857 -1.265527 7 1 0 -2.567527 -1.328886 -1.794498 8 6 0 -0.759713 1.179146 -0.536895 9 1 0 -0.463955 2.204281 -0.334650 10 6 0 -1.817754 0.737481 -1.270776 11 1 0 -2.564001 1.331745 -1.800022 12 6 0 -1.100542 -1.502723 -3.258764 13 6 0 -0.078315 -0.768083 -2.586743 14 6 0 -0.105361 0.625985 -2.604971 15 6 0 -1.158723 1.297193 -3.289908 16 6 0 -2.178965 0.556640 -3.964137 17 6 0 -2.149828 -0.820573 -3.949823 18 1 0 0.736475 -1.299474 -2.072756 19 1 0 0.687446 1.203209 -2.106461 20 1 0 -2.984216 1.087219 -4.491251 21 1 0 -2.932103 -1.395767 -4.464451 22 8 0 -1.186840 2.641938 -3.313911 23 8 0 -1.074556 -2.846304 -3.249523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115596 0.000000 3 H 1.115463 1.809046 0.000000 4 C 1.514165 2.188879 2.182980 0.000000 5 H 2.282336 2.692269 2.684488 1.086070 0.000000 6 C 2.354353 3.112660 3.118828 1.360526 2.204722 7 H 3.421610 4.128758 4.134121 2.207617 2.705783 8 C 1.514180 2.189468 2.182322 2.357312 3.401584 9 H 2.281968 2.692925 2.682855 3.401345 4.407795 10 C 2.356381 3.116056 3.119096 2.308327 3.370255 11 H 3.422541 4.130996 4.133383 3.339418 4.365286 12 C 3.774378 4.777656 3.934228 2.763375 3.075561 13 C 2.719308 3.802250 2.636556 2.199998 2.700651 14 C 2.701076 3.794648 2.626033 2.822364 3.647112 15 C 3.742333 4.759778 3.916200 3.724497 4.635024 16 C 4.580185 5.581310 4.896868 4.095917 4.872885 17 C 4.593757 5.589558 4.904400 3.703389 4.223308 18 H 2.568508 3.535315 2.191673 2.148824 2.300426 19 H 2.535114 3.521924 2.170552 3.199071 4.010414 20 H 5.522921 6.470390 5.901261 5.071927 5.871114 21 H 5.542670 6.482584 5.912159 4.494379 4.879705 22 O 4.418893 5.313287 4.571625 4.742748 5.734913 23 O 4.469139 5.341560 4.599753 3.200991 3.048742 6 7 8 9 10 6 C 0.000000 7 H 1.091945 0.000000 8 C 2.305925 3.337661 0.000000 9 H 3.367840 4.363420 1.085945 0.000000 10 C 1.472348 2.259716 1.361286 2.204678 0.000000 11 H 2.260737 2.660640 2.207766 2.705333 1.090934 12 C 2.253752 2.079985 3.836294 4.764195 3.079773 13 C 2.185901 2.671765 2.908244 3.749078 2.650309 14 C 2.565931 3.246637 2.238549 2.788183 2.173660 15 C 2.943445 3.334258 2.784282 3.168447 2.196473 16 C 3.013260 2.900607 3.761353 4.339257 2.723485 17 C 2.705913 2.253505 4.192776 5.006135 3.116905 18 H 2.739163 3.315829 3.277348 4.091252 3.363992 19 H 3.278361 4.135659 2.135038 2.338201 2.681660 20 H 3.883556 3.644677 4.538039 4.987672 3.443023 21 H 3.450794 2.695559 5.174471 6.008939 3.999010 22 O 3.999848 4.470163 3.167651 3.096788 2.863461 23 O 2.991533 2.578491 4.864332 5.863252 4.160685 11 12 13 14 15 11 H 0.000000 12 C 3.507684 0.000000 13 C 3.347662 1.426974 0.000000 14 C 2.681594 2.439103 1.394450 0.000000 15 C 2.048355 2.800694 2.434561 1.424510 0.000000 16 C 2.330758 2.429305 2.839865 2.480317 1.429650 17 C 3.070124 1.429648 2.480304 2.842710 2.429550 18 H 4.229757 2.196031 1.100201 2.167795 3.437429 19 H 3.268384 3.441913 2.168652 1.100111 2.194931 20 H 2.734792 3.431479 3.938725 3.472548 2.195390 21 H 3.830666 2.195390 3.473309 3.941524 3.431685 22 O 2.430028 4.145926 3.658667 2.395048 1.345253 23 O 4.666433 1.343864 2.398077 3.662182 4.144548 16 17 18 19 20 16 C 0.000000 17 C 1.377596 0.000000 18 H 3.939831 3.476129 0.000000 19 H 3.476396 3.942563 2.503390 0.000000 20 H 1.098996 2.151515 5.038746 4.379701 0.000000 21 H 2.151610 1.098929 4.380404 5.041421 2.483677 22 O 2.399078 3.649755 4.557887 2.653455 2.652139 23 O 3.648345 2.397960 2.656557 4.561775 4.545469 21 22 23 21 H 0.000000 22 O 4.546730 0.000000 23 O 2.651526 5.489768 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.495922 2.035126 0.195188 2 1 0 2.102174 2.885583 -0.196906 3 1 0 1.500583 2.084730 1.309537 4 6 0 0.083767 2.052807 -0.350889 5 1 0 -0.589978 2.885617 -0.171884 6 6 0 -0.148787 0.919848 -1.067375 7 1 0 -1.063230 0.629598 -1.588809 8 6 0 2.013678 0.700215 -0.297441 9 1 0 3.018656 0.356530 -0.071219 10 6 0 1.054418 0.072030 -1.031132 11 1 0 1.113300 -0.899308 -1.524255 12 6 0 -1.721992 0.065454 0.301724 13 6 0 -0.563096 0.467659 1.030727 14 6 0 0.563554 -0.353923 1.043094 15 6 0 0.543061 -1.581679 0.320997 16 6 0 -0.621500 -1.981564 -0.405494 17 6 0 -1.736073 -1.171983 -0.414128 18 1 0 -0.565812 1.412320 1.594687 19 1 0 1.456171 -0.063505 1.616797 20 1 0 -0.624761 -2.932816 -0.955858 21 1 0 -2.633773 -1.472590 -0.972173 22 8 0 1.625987 -2.379691 0.333338 23 8 0 -2.812368 0.850929 0.292719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1889857 1.1056858 0.6961988 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 447.2132124471 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978845 0.000956 -0.000061 0.204602 Ang= 23.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.167584600026 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0040 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 -0.000091114 0.000291891 0.017220609 2 1 0.001207427 -0.000002127 -0.004189526 3 1 -0.001299819 0.000069916 0.007636398 4 6 -0.001985767 -0.011306096 0.025842163 5 1 -0.002026129 0.002409981 0.000925359 6 6 -0.040800861 0.002798646 0.036254506 7 1 -0.008348513 0.001040289 0.017039515 8 6 -0.001082664 0.010859144 0.024612271 9 1 -0.001678579 -0.002460037 0.000125583 10 6 -0.037477924 -0.005209229 0.034470780 11 1 -0.009453946 0.000229775 0.016773442 12 6 0.019965613 -0.176430109 -0.020233638 13 6 0.054857463 0.042950319 -0.015664289 14 6 0.060534925 -0.041397149 -0.019007189 15 6 0.012994365 0.176224766 -0.027461427 16 6 -0.030033251 -0.056511769 -0.031149591 17 6 -0.032178184 0.054543021 -0.032354663 18 1 0.004887380 -0.002849196 -0.014463970 19 1 0.005314219 0.002375211 -0.015421763 20 1 0.003548856 0.001896990 0.001634533 21 1 0.003606928 -0.001731458 0.001585153 22 8 0.002501261 -0.123712505 -0.001581147 23 8 -0.002961686 0.125919728 -0.002593112 ------------------------------------------------------------------- Cartesian Forces: Max 0.176430109 RMS 0.042540592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125968307 RMS 0.015743583 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.57D-02 DEPred=-7.18D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4355D-01 Trust test= 1.05D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.529 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.76432. Iteration 1 RMS(Cart)= 0.03759913 RMS(Int)= 0.00867399 Iteration 2 RMS(Cart)= 0.00877157 RMS(Int)= 0.00033658 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00033650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033650 Iteration 1 RMS(Cart)= 0.00005540 RMS(Int)= 0.00003050 Iteration 2 RMS(Cart)= 0.00001935 RMS(Int)= 0.00003379 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00003636 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00003746 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00003791 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10817 -0.00418 -0.00860 0.00000 -0.00860 2.09957 R2 2.10792 -0.00369 -0.00883 0.00000 -0.00883 2.09909 R3 2.86136 0.00578 0.01654 0.00000 0.01653 2.87788 R4 2.86138 0.00589 0.01662 0.00000 0.01661 2.87799 R5 2.05237 -0.00265 -0.00523 0.00000 -0.00523 2.04714 R6 2.57102 0.00633 0.00394 0.00000 0.00422 2.57524 R7 4.15739 0.03780 -0.00001 0.00000 0.00000 4.15739 R8 2.06348 0.00315 0.00967 0.00000 0.00888 2.07235 R9 2.78234 0.00128 0.00191 0.00000 0.00208 2.78442 R10 4.13075 0.03481 0.09538 0.00000 0.09461 4.22536 R11 3.93060 0.02682 0.12969 0.00000 0.13086 4.06146 R12 2.05214 -0.00276 -0.00563 0.00000 -0.00563 2.04651 R13 2.57246 0.00665 0.00653 0.00000 0.00672 2.57917 R14 4.23025 0.03484 0.00000 0.00000 0.00000 4.23025 R15 2.06157 -0.00014 0.00624 0.00000 0.00567 2.06724 R16 4.10762 0.03306 0.08692 0.00000 0.08657 4.19419 R17 4.15073 0.03008 0.10520 0.00000 0.10579 4.25652 R18 3.87083 0.01776 0.09730 0.00000 0.09786 3.96870 R19 2.69659 0.04113 0.10607 0.00000 0.10684 2.80343 R20 2.70164 0.04611 0.11609 0.00000 0.11579 2.81743 R21 2.53953 -0.12597 -0.28718 0.00000 -0.28718 2.25235 R22 2.63513 -0.01225 -0.00087 0.00000 -0.00076 2.63437 R23 2.07908 -0.00176 0.00182 0.00000 0.00182 2.08090 R24 2.69193 0.03432 0.09696 0.00000 0.09760 2.78954 R25 2.07891 -0.00191 0.00144 0.00000 0.00144 2.08034 R26 2.70165 0.04689 0.11611 0.00000 0.11614 2.81779 R27 2.54216 -0.12369 -0.28255 0.00000 -0.28255 2.25961 R28 2.60328 -0.02928 -0.05849 0.00000 -0.05876 2.54452 R29 2.07680 -0.00247 -0.00255 0.00000 -0.00255 2.07425 R30 2.07667 -0.00240 -0.00225 0.00000 -0.00225 2.07442 A1 1.89119 -0.00338 -0.01502 0.00000 -0.01503 1.87616 A2 1.95106 0.00236 0.01646 0.00000 0.01644 1.96750 A3 1.95186 0.00271 0.01778 0.00000 0.01772 1.96958 A4 1.94299 0.00143 0.00119 0.00000 0.00132 1.94432 A5 1.94206 0.00100 -0.00039 0.00000 -0.00021 1.94185 A6 1.78428 -0.00390 -0.01914 0.00000 -0.01933 1.76494 A7 2.12712 -0.00066 -0.00373 0.00000 -0.00381 2.12332 A8 1.91730 0.00185 0.01070 0.00000 0.01032 1.92763 A9 2.23866 -0.00125 -0.00713 0.00000 -0.00717 2.23150 A10 2.23441 -0.00001 0.00104 0.00000 0.00078 2.23519 A11 1.90378 0.00059 0.00032 0.00000 -0.00011 1.90367 A12 1.26525 0.00315 -0.03225 0.00000 -0.03173 1.23352 A13 2.14487 -0.00060 -0.00159 0.00000 -0.00151 2.14336 A14 1.81794 -0.00174 0.01067 0.00000 0.01003 1.82797 A15 1.58294 -0.00202 -0.00582 0.00000 -0.00573 1.57721 A16 1.47394 0.00991 0.01159 0.00000 0.01138 1.48532 A17 2.12667 -0.00125 -0.00462 0.00000 -0.00461 2.12206 A18 1.91902 0.00333 0.01358 0.00000 0.01329 1.93231 A19 2.23745 -0.00212 -0.00904 0.00000 -0.00900 2.22845 A20 1.90012 -0.00200 -0.00595 0.00000 -0.00609 1.89403 A21 2.14800 0.00213 0.00358 0.00000 0.00364 2.15164 A22 1.52256 -0.00095 0.00594 0.00000 0.00585 1.52841 A23 1.83220 0.00115 0.00133 0.00000 0.00110 1.83330 A24 2.23504 -0.00012 0.00233 0.00000 0.00228 2.23732 A25 1.30285 0.00238 -0.03032 0.00000 -0.02986 1.27298 A26 1.75148 0.00509 -0.01312 0.00000 -0.01285 1.73863 A27 1.84320 -0.00065 0.01034 0.00000 0.00978 1.85299 A28 1.70185 -0.00859 -0.03287 0.00000 -0.03218 1.66967 A29 1.35182 0.00643 0.03559 0.00000 0.03532 1.38713 A30 1.66328 0.00342 0.00800 0.00000 0.00797 1.67126 A31 2.10339 -0.00173 0.01591 0.00000 0.01631 2.11969 A32 2.09165 0.00194 -0.00475 0.00000 -0.00487 2.08679 A33 2.08813 -0.00022 -0.01119 0.00000 -0.01156 2.07657 A34 1.28896 0.00038 0.01013 0.00000 0.01005 1.29901 A35 1.54805 0.00121 0.00295 0.00000 0.00302 1.55107 A36 1.89110 0.00308 0.01473 0.00000 0.01461 1.90571 A37 2.08821 -0.00008 -0.01118 0.00000 -0.01129 2.07691 A38 2.09657 -0.00055 0.00442 0.00000 0.00400 2.10056 A39 2.09825 0.00054 0.00647 0.00000 0.00611 2.10436 A40 1.62937 0.00182 -0.00297 0.00000 -0.00305 1.62632 A41 1.83659 0.00392 0.01876 0.00000 0.01860 1.85519 A42 2.08482 -0.00090 -0.01672 0.00000 -0.01660 2.06822 A43 2.09977 0.00141 0.00910 0.00000 0.00890 2.10867 A44 2.09850 -0.00056 0.00746 0.00000 0.00710 2.10560 A45 1.65832 0.00377 0.02795 0.00000 0.02804 1.68636 A46 1.83885 0.00119 0.00434 0.00000 0.00428 1.84313 A47 1.73708 -0.00415 -0.02330 0.00000 -0.02302 1.71407 A48 1.43253 0.00593 0.03314 0.00000 0.03319 1.46572 A49 1.55257 0.00205 0.00755 0.00000 0.00757 1.56014 A50 2.10643 0.00026 0.02141 0.00000 0.02142 2.12785 A51 2.08868 0.00165 -0.00950 0.00000 -0.00938 2.07930 A52 2.08802 -0.00196 -0.01201 0.00000 -0.01245 2.07557 A53 2.09192 0.00159 -0.00450 0.00000 -0.00462 2.08730 A54 2.09325 -0.00445 -0.00238 0.00000 -0.00232 2.09092 A55 2.09802 0.00287 0.00688 0.00000 0.00694 2.10496 A56 2.09158 0.00084 -0.00497 0.00000 -0.00542 2.08615 A57 2.09334 -0.00406 -0.00211 0.00000 -0.00190 2.09143 A58 2.09826 0.00322 0.00707 0.00000 0.00728 2.10554 D1 -1.05996 0.00110 0.00201 0.00000 0.00208 -1.05788 D2 2.06799 -0.00330 -0.02253 0.00000 -0.02257 2.04543 D3 1.05786 -0.00057 -0.00491 0.00000 -0.00478 1.05307 D4 -2.09737 -0.00498 -0.02945 0.00000 -0.02943 -2.12680 D5 3.13289 -0.00095 -0.01571 0.00000 -0.01523 3.11766 D6 -0.02234 -0.00535 -0.04026 0.00000 -0.03987 -0.06221 D7 1.06116 -0.00098 0.00013 0.00000 0.00005 1.06120 D8 -2.07089 0.00270 0.01738 0.00000 0.01748 -2.05341 D9 -1.05657 0.00075 0.00725 0.00000 0.00712 -1.04944 D10 2.09457 0.00444 0.02450 0.00000 0.02456 2.11912 D11 -3.13226 0.00082 0.01693 0.00000 0.01644 -3.11582 D12 0.01888 0.00450 0.03418 0.00000 0.03387 0.05275 D13 -3.14025 0.00327 0.00275 0.00000 0.00274 -3.13751 D14 0.01804 0.00440 0.03235 0.00000 0.03258 0.05063 D15 1.49307 0.00313 0.01369 0.00000 0.01404 1.50712 D16 -0.01340 -0.00148 -0.02380 0.00000 -0.02379 -0.03719 D17 -3.13830 -0.00035 0.00581 0.00000 0.00606 -3.13224 D18 -1.66327 -0.00163 -0.01286 0.00000 -0.01248 -1.67575 D19 -1.39245 -0.00353 0.02152 0.00000 0.02128 -1.37117 D20 1.73035 -0.00478 -0.01181 0.00000 -0.01226 1.71809 D21 -0.01948 -0.00082 -0.01146 0.00000 -0.01158 -0.03106 D22 -0.00555 -0.00139 -0.00974 0.00000 -0.00969 -0.01523 D23 3.12914 0.00001 -0.02212 0.00000 -0.02216 3.10698 D24 1.26411 0.00111 -0.03899 0.00000 -0.03844 1.22567 D25 1.85740 0.00407 -0.02621 0.00000 -0.02592 1.83148 D26 -3.13148 -0.00034 0.01804 0.00000 0.01824 -3.11324 D27 0.00321 0.00106 0.00565 0.00000 0.00577 0.00898 D28 -1.86183 0.00216 -0.01121 0.00000 -0.01051 -1.87233 D29 -1.26853 0.00512 0.00157 0.00000 0.00201 -1.26652 D30 -1.25682 -0.00395 0.02664 0.00000 0.02615 -1.23067 D31 1.87787 -0.00255 0.01426 0.00000 0.01368 1.89155 D32 0.01283 -0.00145 -0.00261 0.00000 -0.00260 0.01023 D33 0.60613 0.00151 0.01017 0.00000 0.00991 0.61605 D34 2.22701 0.00162 0.01337 0.00000 0.01324 2.24025 D35 -1.93657 0.00102 -0.00168 0.00000 -0.00172 -1.93829 D36 0.18447 0.00260 0.00884 0.00000 0.00872 0.19319 D37 0.02943 0.00101 0.01715 0.00000 0.01713 0.04656 D38 2.14903 0.00042 0.00210 0.00000 0.00217 2.15121 D39 -2.01311 0.00199 0.01262 0.00000 0.01261 -2.00050 D40 -2.13959 0.00259 0.01863 0.00000 0.01866 -2.12093 D41 -0.01999 0.00200 0.00358 0.00000 0.00371 -0.01628 D42 2.10105 0.00358 0.01410 0.00000 0.01414 2.11520 D43 0.02919 0.00100 0.01671 0.00000 0.01632 0.04551 D44 -2.05985 0.00106 -0.00693 0.00000 -0.00627 -2.06612 D45 2.14252 0.00210 0.00729 0.00000 0.00703 2.14955 D46 -0.00933 -0.00220 -0.01706 0.00000 -0.01723 -0.02656 D47 3.13961 -0.00370 -0.00388 0.00000 -0.00397 3.13564 D48 -1.43292 -0.00272 -0.01381 0.00000 -0.01430 -1.44723 D49 -1.92711 -0.00502 -0.01092 0.00000 -0.01113 -1.93825 D50 -3.14061 0.00177 0.00158 0.00000 0.00149 -3.13912 D51 0.00834 0.00027 0.01476 0.00000 0.01475 0.02309 D52 1.71898 0.00125 0.00483 0.00000 0.00442 1.72340 D53 1.22479 -0.00105 0.00772 0.00000 0.00759 1.23238 D54 -0.02015 0.00201 0.00357 0.00000 0.00371 -0.01644 D55 -2.16124 -0.00111 -0.00954 0.00000 -0.00934 -2.17058 D56 1.90716 -0.00016 0.00017 0.00000 0.00005 1.90721 D57 -0.23393 -0.00328 -0.01294 0.00000 -0.01300 -0.24693 D58 -2.17781 0.00015 -0.00321 0.00000 -0.00326 -2.18107 D59 1.96429 -0.00297 -0.01633 0.00000 -0.01632 1.94797 D60 0.97540 -0.00067 -0.00318 0.00000 -0.00296 0.97244 D61 3.11527 -0.00101 -0.00437 0.00000 -0.00408 3.11119 D62 2.94595 -0.00061 -0.01406 0.00000 -0.01386 2.93208 D63 -1.19737 -0.00094 -0.01525 0.00000 -0.01499 -1.21235 D64 -0.01511 -0.00043 -0.00844 0.00000 -0.00797 -0.02308 D65 -1.39268 -0.00218 -0.02319 0.00000 -0.02238 -1.41505 D66 1.76825 0.00346 0.01336 0.00000 0.01382 1.78207 D67 1.37810 0.00205 0.01470 0.00000 0.01453 1.39263 D68 0.00054 0.00030 -0.00005 0.00000 0.00012 0.00066 D69 -3.12172 0.00594 0.03650 0.00000 0.03632 -3.08540 D70 -1.76996 0.00030 0.00345 0.00000 0.00308 -1.76688 D71 3.13566 -0.00145 -0.01130 0.00000 -0.01133 3.12433 D72 0.01340 0.00419 0.02525 0.00000 0.02487 0.03827 D73 1.59079 -0.00739 -0.02955 0.00000 -0.02847 1.56232 D74 -1.54688 -0.00578 -0.02185 0.00000 -0.02097 -1.56785 D75 -0.00423 -0.00138 -0.00793 0.00000 -0.00833 -0.01256 D76 3.14127 0.00022 -0.00023 0.00000 -0.00082 3.14045 D77 -3.13937 0.00036 0.00330 0.00000 0.00303 -3.13634 D78 0.00614 0.00196 0.01100 0.00000 0.01054 0.01668 D79 0.01356 -0.00146 -0.00274 0.00000 -0.00274 0.01083 D80 -1.22588 0.00086 -0.00505 0.00000 -0.00502 -1.23091 D81 1.93028 0.00476 0.02008 0.00000 0.02001 1.95028 D82 1.24484 -0.00026 0.01357 0.00000 0.01324 1.25808 D83 0.00539 0.00206 0.01126 0.00000 0.01096 0.01635 D84 -3.12163 0.00596 0.03639 0.00000 0.03599 -3.08565 D85 -1.91611 -0.00592 -0.02301 0.00000 -0.02306 -1.93916 D86 3.12763 -0.00360 -0.02532 0.00000 -0.02534 3.10229 D87 0.00061 0.00030 -0.00019 0.00000 -0.00031 0.00029 D88 1.50003 0.00106 0.01328 0.00000 0.01261 1.51264 D89 -0.00783 -0.00349 -0.01486 0.00000 -0.01533 -0.02316 D90 -3.13793 0.00139 0.00635 0.00000 0.00632 -3.13161 D91 -1.65612 -0.00282 -0.01183 0.00000 -0.01236 -1.66848 D92 3.11921 -0.00737 -0.03997 0.00000 -0.04030 3.07891 D93 -0.01090 -0.00250 -0.01876 0.00000 -0.01865 -0.02954 D94 -1.21434 0.00081 0.00526 0.00000 0.00477 -1.20957 D95 1.92629 -0.00007 0.00395 0.00000 0.00364 1.92993 D96 -1.67861 0.00384 0.01680 0.00000 0.01568 -1.66294 D97 1.46202 0.00296 0.01549 0.00000 0.01455 1.47657 D98 0.00416 0.00243 0.00694 0.00000 0.00734 0.01150 D99 -3.13839 0.00156 0.00563 0.00000 0.00621 -3.13218 D100 3.13427 -0.00242 -0.01426 0.00000 -0.01425 3.12002 D101 -0.00828 -0.00329 -0.01557 0.00000 -0.01537 -0.02366 D102 0.00185 -0.00002 0.00441 0.00000 0.00429 0.00614 D103 3.13951 -0.00165 -0.00331 0.00000 -0.00330 3.13621 D104 -3.13878 0.00086 0.00573 0.00000 0.00543 -3.13335 D105 -0.00112 -0.00076 -0.00199 0.00000 -0.00216 -0.00328 Item Value Threshold Converged? Maximum Force 0.125968 0.000450 NO RMS Force 0.015139 0.000300 NO Maximum Displacement 0.273136 0.001800 NO RMS Displacement 0.042681 0.001200 NO Predicted change in Energy=-7.314981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029590 0.001625 0.055565 2 1 0 0.054294 0.001755 1.166337 3 1 0 1.081304 0.002047 -0.301856 4 6 0 -0.750929 -1.174779 -0.515506 5 1 0 -0.455873 -2.199420 -0.324223 6 6 0 -1.834605 -0.733034 -1.213802 7 1 0 -2.590549 -1.330075 -1.737937 8 6 0 -0.749314 1.177585 -0.518767 9 1 0 -0.450886 2.201547 -0.331009 10 6 0 -1.830136 0.740338 -1.228292 11 1 0 -2.581245 1.337761 -1.753286 12 6 0 -1.107651 -1.514503 -3.282671 13 6 0 -0.049889 -0.766024 -2.560366 14 6 0 -0.074143 0.627660 -2.581008 15 6 0 -1.168300 1.302429 -3.306650 16 6 0 -2.220653 0.537301 -4.035033 17 6 0 -2.189778 -0.808824 -4.026889 18 1 0 0.770494 -1.304549 -2.060844 19 1 0 0.724539 1.212823 -2.099751 20 1 0 -3.013668 1.074860 -4.570742 21 1 0 -2.958688 -1.389231 -4.553132 22 8 0 -1.194420 2.497400 -3.340362 23 8 0 -1.086575 -2.706203 -3.286474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111046 0.000000 3 H 1.110788 1.791741 0.000000 4 C 1.522911 2.204815 2.188068 0.000000 5 H 2.285719 2.706882 2.685120 1.083300 0.000000 6 C 2.371970 3.126166 3.142374 1.362758 2.200578 7 H 3.443138 4.147743 4.161656 2.214194 2.703921 8 C 1.522968 2.206340 2.186344 2.352367 3.395309 9 H 2.284723 2.708568 2.680719 3.394649 4.400976 10 C 2.377513 3.135415 3.143221 2.310936 3.368697 11 H 3.445818 4.153934 4.159933 3.345894 4.367044 12 C 3.838721 4.841779 3.997087 2.810670 3.105855 13 C 2.727398 3.806397 2.640152 2.199998 2.686965 14 C 2.711862 3.801427 2.630777 2.823672 3.637469 15 C 3.798884 4.816025 3.972468 3.755162 4.654607 16 C 4.699312 5.702318 5.012586 4.180714 4.937023 17 C 4.716869 5.715110 5.023282 3.812351 4.318555 18 H 2.595036 3.554443 2.213105 2.172473 2.306647 19 H 2.568139 3.547286 2.196744 3.222961 4.023589 20 H 5.640564 6.593786 6.011914 5.160019 5.941056 21 H 5.666072 6.612505 6.027482 4.606801 4.980378 22 O 4.388556 5.300742 4.542932 4.654181 5.630513 23 O 4.443803 5.334993 4.576272 3.183738 3.070756 6 7 8 9 10 6 C 0.000000 7 H 1.096643 0.000000 8 C 2.304647 3.341389 0.000000 9 H 3.362406 4.362334 1.082964 0.000000 10 C 1.473450 2.263753 1.364840 2.200586 0.000000 11 H 2.266430 2.667896 2.214873 2.703225 1.093936 12 C 2.327955 2.149233 3.874907 4.790895 3.134767 13 C 2.235964 2.729376 2.904297 3.733271 2.685671 14 C 2.611507 3.297847 2.238550 2.771561 2.219470 15 C 2.994509 3.378421 2.821954 3.190225 2.252453 16 C 3.118032 2.983381 3.865090 4.429625 2.841042 17 C 2.836432 2.381517 4.281083 5.074013 3.218911 18 H 2.798330 3.376616 3.293752 4.095950 3.411449 19 H 3.334739 4.193691 2.161710 2.342573 2.740264 20 H 3.990954 3.739990 4.642881 5.080611 3.561548 21 H 3.584031 2.839780 5.267445 6.083509 4.106489 22 O 3.920179 4.377957 3.146654 3.113933 2.819972 23 O 2.957857 2.560007 4.780979 5.764104 4.082603 11 12 13 14 15 11 H 0.000000 12 C 3.556108 0.000000 13 C 3.388960 1.483511 0.000000 14 C 2.734031 2.479785 1.394049 0.000000 15 C 2.100143 2.817687 2.467039 1.476160 0.000000 16 C 2.444817 2.452492 2.930104 2.594196 1.491110 17 C 3.151245 1.490919 2.594541 2.937681 2.453477 18 H 4.279082 2.250416 1.101164 2.171961 3.479553 19 H 3.326237 3.492066 2.174337 1.100871 2.246658 20 H 2.862545 3.463643 4.026716 3.577685 2.248354 21 H 3.926587 2.248578 3.580588 4.034566 3.464713 22 O 2.405589 4.013256 3.545178 2.308152 1.195732 23 O 4.575844 1.191893 2.316516 3.554905 4.009516 16 17 18 19 20 16 C 0.000000 17 C 1.346503 0.000000 18 H 4.029490 3.588076 0.000000 19 H 3.588286 4.036602 2.518092 0.000000 20 H 1.097646 2.126696 5.126505 4.483193 0.000000 21 H 2.127122 1.097737 4.486142 5.133802 2.464766 22 O 2.318989 3.520394 4.466864 2.621385 2.616700 23 O 3.516645 2.316315 2.629736 4.477411 4.433900 21 22 23 21 H 0.000000 22 O 4.437269 0.000000 23 O 2.616036 5.205000 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523843 0.486824 0.193453 2 1 0 3.546406 0.699201 -0.185606 3 1 0 2.564866 0.522472 1.302911 4 6 0 1.480771 1.451235 -0.355336 5 1 0 1.541250 2.517561 -0.174149 6 6 0 0.558635 0.780783 -1.101841 7 1 0 -0.310239 1.190459 -1.630850 8 6 0 1.976857 -0.847471 -0.296340 9 1 0 2.469425 -1.782955 -0.061697 10 6 0 0.859197 -0.660994 -1.057162 11 1 0 0.244352 -1.417990 -1.552762 12 6 0 -1.241627 1.224657 0.305784 13 6 0 -0.054398 0.734253 1.047940 14 6 0 0.213634 -0.633664 1.066172 15 6 0 -0.687741 -1.537984 0.325377 16 6 0 -1.882157 -1.031929 -0.409937 17 6 0 -2.149207 0.287811 -0.416336 18 1 0 0.573865 1.435716 1.618726 19 1 0 1.055773 -1.035631 1.650244 20 1 0 -2.534101 -1.736595 -0.942142 21 1 0 -3.021008 0.679558 -0.956267 22 8 0 -0.474401 -2.714415 0.341844 23 8 0 -1.490278 2.390301 0.298274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1733379 1.1188352 0.7020974 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 447.1168050853 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931211 0.001382 -0.000873 0.364477 Ang= 42.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.110960836997 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0027 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 -0.007089112 0.000369635 0.006994963 2 1 -0.001061053 0.000045992 -0.003745739 3 1 -0.000288588 0.000039252 0.005995841 4 6 -0.004128949 -0.007196775 0.024979372 5 1 -0.001492333 0.002153455 0.001326086 6 6 -0.034066163 0.003718034 0.029048998 7 1 -0.002740430 0.003993048 0.015189603 8 6 -0.003837597 0.006878498 0.022807424 9 1 -0.001051281 -0.002050179 0.000538915 10 6 -0.029942283 -0.006566402 0.033333927 11 1 -0.004921287 -0.002743093 0.015543089 12 6 0.013217137 0.010832205 -0.018684449 13 6 0.028566798 0.048627233 -0.029280160 14 6 0.034271893 -0.051322407 -0.030218710 15 6 0.013459646 -0.003843735 -0.024687528 16 6 -0.003904442 -0.027365156 -0.008475296 17 6 -0.005266660 0.027191031 -0.008490191 18 1 -0.000617128 -0.002383152 -0.015333134 19 1 -0.000272377 0.001574821 -0.015979482 20 1 0.006090283 0.004014433 0.003490447 21 1 0.006407014 -0.003612661 0.003419237 22 8 -0.001858233 0.048403220 -0.005741802 23 8 0.000525145 -0.050757297 -0.002031413 ------------------------------------------------------------------- Cartesian Forces: Max 0.051322407 RMS 0.018457892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050764871 RMS 0.008196747 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01166 0.01424 0.01740 0.01885 0.02155 Eigenvalues --- 0.02156 0.02537 0.03017 0.03233 0.03481 Eigenvalues --- 0.03515 0.03814 0.04041 0.04197 0.04870 Eigenvalues --- 0.05052 0.05138 0.05708 0.06129 0.06674 Eigenvalues --- 0.07204 0.07326 0.07971 0.08227 0.09176 Eigenvalues --- 0.09272 0.10377 0.11462 0.13653 0.14363 Eigenvalues --- 0.15953 0.15975 0.15986 0.15999 0.16748 Eigenvalues --- 0.17684 0.19253 0.20163 0.26434 0.28944 Eigenvalues --- 0.30340 0.31064 0.31580 0.31754 0.31798 Eigenvalues --- 0.33241 0.33710 0.33719 0.33725 0.33752 Eigenvalues --- 0.35066 0.35087 0.37535 0.38531 0.40990 Eigenvalues --- 0.43262 0.43766 0.44303 0.45233 0.50434 Eigenvalues --- 0.643341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.02156926D-02 EMin= 1.16622361D-02 Quartic linear search produced a step of -0.06449. Iteration 1 RMS(Cart)= 0.03527297 RMS(Int)= 0.00305479 Iteration 2 RMS(Cart)= 0.00328244 RMS(Int)= 0.00044194 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00044191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044191 Iteration 1 RMS(Cart)= 0.00003368 RMS(Int)= 0.00002096 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00002546 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00002666 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002729 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09957 -0.00377 0.00055 -0.01139 -0.01084 2.08873 R2 2.09909 -0.00220 0.00057 -0.00739 -0.00682 2.09226 R3 2.87788 -0.00173 -0.00107 -0.00565 -0.00698 2.87090 R4 2.87799 -0.00198 -0.00107 -0.00615 -0.00751 2.87048 R5 2.04714 -0.00221 0.00034 -0.00622 -0.00588 2.04126 R6 2.57524 0.00025 -0.00027 -0.00639 -0.00638 2.56886 R7 4.15739 0.03498 0.00000 0.00000 0.00000 4.15739 R8 2.07235 -0.00479 -0.00057 -0.01118 -0.01191 2.06044 R9 2.78442 -0.00124 -0.00013 -0.00430 -0.00410 2.78032 R10 4.22536 0.02751 -0.00610 0.16622 0.16026 4.38562 R11 4.06146 0.02317 -0.00844 0.25844 0.25032 4.31178 R12 2.04651 -0.00213 0.00036 -0.00611 -0.00575 2.04075 R13 2.57917 -0.00101 -0.00043 -0.00937 -0.00967 2.56950 R14 4.23025 0.03320 0.00000 0.00000 0.00000 4.23025 R15 2.06724 -0.00508 -0.00037 -0.00868 -0.00938 2.05786 R16 4.19419 0.02614 -0.00558 0.14228 0.13697 4.33116 R17 4.25652 0.02274 -0.00682 0.18327 0.17678 4.43330 R18 3.96870 0.01617 -0.00631 0.20721 0.20106 4.16975 R19 2.80343 0.01214 -0.00689 0.04128 0.03449 2.83792 R20 2.81743 0.00879 -0.00747 0.03650 0.02890 2.84633 R21 2.25235 0.05076 0.01852 0.04277 0.06129 2.31365 R22 2.63437 -0.02111 0.00005 -0.03449 -0.03431 2.60006 R23 2.08090 -0.00625 -0.00012 -0.01499 -0.01511 2.06579 R24 2.78954 0.01234 -0.00629 0.04588 0.03919 2.82873 R25 2.08034 -0.00635 -0.00009 -0.01530 -0.01539 2.06495 R26 2.81779 0.00853 -0.00749 0.03481 0.02735 2.84514 R27 2.25961 0.04857 0.01822 0.03947 0.05769 2.31729 R28 2.54452 -0.00853 0.00379 -0.02588 -0.02219 2.52233 R29 2.07425 -0.00414 0.00016 -0.01065 -0.01049 2.06376 R30 2.07442 -0.00422 0.00015 -0.01079 -0.01064 2.06378 A1 1.87616 -0.00173 0.00097 -0.01680 -0.01595 1.86021 A2 1.96750 0.00065 -0.00106 0.01479 0.01391 1.98141 A3 1.96958 0.00071 -0.00114 0.01507 0.01400 1.98359 A4 1.94432 0.00057 -0.00009 0.00016 0.00055 1.94486 A5 1.94185 0.00041 0.00001 -0.00097 -0.00039 1.94147 A6 1.76494 -0.00044 0.00125 -0.01099 -0.01093 1.75401 A7 2.12332 -0.00031 0.00025 -0.00337 -0.00352 2.11980 A8 1.92763 0.00012 -0.00067 0.00386 0.00167 1.92930 A9 2.23150 0.00005 0.00046 -0.00312 -0.00294 2.22856 A10 2.23519 -0.00154 -0.00005 -0.01514 -0.01569 2.21951 A11 1.90367 -0.00031 0.00001 -0.00246 -0.00342 1.90025 A12 1.23352 0.00510 0.00205 -0.05387 -0.05188 1.18164 A13 2.14336 0.00181 0.00010 0.01482 0.01453 2.15789 A14 1.82797 -0.00374 -0.00065 0.00358 0.00248 1.83044 A15 1.57721 -0.00211 0.00037 -0.01338 -0.01268 1.56453 A16 1.48532 0.00679 -0.00073 0.00475 0.00384 1.48916 A17 2.12206 -0.00062 0.00030 -0.00462 -0.00440 2.11767 A18 1.93231 0.00094 -0.00086 0.00832 0.00619 1.93849 A19 2.22845 -0.00041 0.00058 -0.00514 -0.00458 2.22388 A20 1.89403 -0.00059 0.00039 -0.00580 -0.00578 1.88825 A21 2.15164 0.00285 -0.00023 0.00764 0.00724 2.15888 A22 1.52841 -0.00239 -0.00038 0.00739 0.00686 1.53527 A23 1.83330 0.00243 -0.00007 0.00925 0.00921 1.84251 A24 2.23732 -0.00224 -0.00015 -0.00241 -0.00244 2.23488 A25 1.27298 0.00502 0.00193 -0.04607 -0.04426 1.22872 A26 1.73863 0.00028 0.00083 -0.05837 -0.05739 1.68124 A27 1.85299 -0.00204 -0.00063 0.00805 0.00734 1.86033 A28 1.66967 -0.00489 0.00208 -0.04134 -0.03862 1.63105 A29 1.38713 0.00214 -0.00228 0.03341 0.03052 1.41766 A30 1.67126 0.00316 -0.00051 0.02051 0.01990 1.69116 A31 2.11969 -0.01026 -0.00105 -0.03833 -0.03934 2.08035 A32 2.08679 0.00561 0.00031 0.02459 0.02499 2.11177 A33 2.07657 0.00462 0.00075 0.01346 0.01394 2.09051 A34 1.29901 0.00200 -0.00065 0.03315 0.03251 1.33151 A35 1.55107 0.00130 -0.00020 0.00442 0.00393 1.55500 A36 1.90571 0.00153 -0.00094 0.03090 0.03067 1.93637 A37 2.07691 0.00488 0.00073 0.01857 0.01904 2.09595 A38 2.10056 -0.00562 -0.00026 -0.03896 -0.04047 2.06009 A39 2.10436 0.00052 -0.00039 0.01656 0.01518 2.11954 A40 1.62632 0.00322 0.00020 0.00155 0.00186 1.62818 A41 1.85519 0.00109 -0.00120 0.03127 0.03072 1.88591 A42 2.06822 0.00802 0.00107 0.02022 0.02138 2.08960 A43 2.10867 0.00013 -0.00057 0.01425 0.01286 2.12153 A44 2.10560 -0.00825 -0.00046 -0.03672 -0.03815 2.06745 A45 1.68636 -0.00273 -0.00181 0.00944 0.00823 1.69459 A46 1.84313 0.00209 -0.00028 0.01439 0.01379 1.85692 A47 1.71407 -0.00189 0.00148 -0.03114 -0.02880 1.68527 A48 1.46572 0.00152 -0.00214 0.03617 0.03364 1.49936 A49 1.56014 0.00312 -0.00049 0.02109 0.02022 1.58036 A50 2.12785 -0.01179 -0.00138 -0.03897 -0.04045 2.08740 A51 2.07930 0.00895 0.00060 0.02711 0.02781 2.10711 A52 2.07557 0.00274 0.00080 0.01100 0.01144 2.08701 A53 2.08730 0.00445 0.00030 0.01752 0.01795 2.10525 A54 2.09092 -0.00940 0.00015 -0.04296 -0.04288 2.04804 A55 2.10496 0.00496 -0.00045 0.02545 0.02493 2.12989 A56 2.08615 0.00465 0.00035 0.02062 0.02093 2.10709 A57 2.09143 -0.00946 0.00012 -0.04434 -0.04420 2.04723 A58 2.10554 0.00480 -0.00047 0.02369 0.02324 2.12878 D1 -1.05788 0.00052 -0.00013 -0.01297 -0.01312 -1.07101 D2 2.04543 -0.00313 0.00146 -0.08089 -0.07949 1.96594 D3 1.05307 -0.00085 0.00031 -0.02413 -0.02357 1.02950 D4 -2.12680 -0.00449 0.00190 -0.09206 -0.08994 -2.21674 D5 3.11766 -0.00037 0.00098 -0.03125 -0.02976 3.08790 D6 -0.06221 -0.00401 0.00257 -0.09917 -0.09612 -0.15834 D7 1.06120 -0.00045 0.00000 0.01805 0.01810 1.07931 D8 -2.05341 0.00282 -0.00113 0.07130 0.07033 -1.98308 D9 -1.04944 0.00099 -0.00046 0.02987 0.02919 -1.02025 D10 2.11912 0.00427 -0.00158 0.08312 0.08142 2.20055 D11 -3.11582 0.00039 -0.00106 0.03613 0.03467 -3.08114 D12 0.05275 0.00367 -0.00218 0.08939 0.08690 0.13965 D13 -3.13751 0.00223 -0.00018 0.00927 0.00990 -3.12760 D14 0.05063 0.00305 -0.00210 0.07614 0.07394 0.12456 D15 1.50712 0.00277 -0.00091 0.04108 0.04034 1.54745 D16 -0.03719 -0.00171 0.00153 -0.06395 -0.06166 -0.09885 D17 -3.13224 -0.00088 -0.00039 0.00292 0.00238 -3.12987 D18 -1.67575 -0.00116 0.00080 -0.03214 -0.03123 -1.70698 D19 -1.37117 -0.00161 -0.00137 0.06943 0.06783 -1.30334 D20 1.71809 -0.00260 0.00079 -0.00633 -0.00558 1.71251 D21 -0.03106 0.00197 0.00075 0.00220 0.00301 -0.02806 D22 -0.01523 -0.00060 0.00062 -0.01605 -0.01540 -0.03063 D23 3.10698 0.00037 0.00143 -0.04556 -0.04426 3.06273 D24 1.22567 0.00397 0.00248 -0.06154 -0.05912 1.16655 D25 1.83148 0.00052 0.00167 -0.07961 -0.07772 1.75376 D26 -3.11324 0.00027 -0.00118 0.04751 0.04683 -3.06641 D27 0.00898 0.00125 -0.00037 0.01800 0.01797 0.02695 D28 -1.87233 0.00485 0.00068 0.00202 0.00310 -1.86923 D29 -1.26652 0.00139 -0.00013 -0.01605 -0.01549 -1.28202 D30 -1.23067 -0.00530 -0.00169 0.04593 0.04417 -1.18650 D31 1.89155 -0.00432 -0.00088 0.01642 0.01531 1.90685 D32 0.01023 -0.00072 0.00017 0.00044 0.00044 0.01068 D33 0.61605 -0.00418 -0.00064 -0.01763 -0.01816 0.59789 D34 2.24025 -0.00325 -0.00085 -0.02226 -0.02322 2.21703 D35 -1.93829 0.00109 0.00011 -0.01037 -0.01026 -1.94854 D36 0.19319 0.00246 -0.00056 0.01525 0.01448 0.20767 D37 0.04656 -0.00289 -0.00110 -0.00143 -0.00282 0.04374 D38 2.15121 0.00145 -0.00014 0.01046 0.01015 2.16135 D39 -2.00050 0.00282 -0.00081 0.03608 0.03489 -1.96562 D40 -2.12093 -0.00342 -0.00120 -0.01336 -0.01446 -2.13539 D41 -0.01628 0.00092 -0.00024 -0.00147 -0.00149 -0.01777 D42 2.11520 0.00229 -0.00091 0.02415 0.02325 2.13844 D43 0.04551 -0.00277 -0.00105 -0.00233 -0.00352 0.04199 D44 -2.06612 0.00689 0.00040 0.03002 0.03077 -2.03534 D45 2.14955 0.00265 -0.00045 0.01908 0.01826 2.16781 D46 -0.02656 -0.00210 0.00111 -0.05076 -0.04959 -0.07615 D47 3.13564 -0.00322 0.00026 -0.01952 -0.01924 3.11641 D48 -1.44723 -0.00159 0.00092 -0.04334 -0.04240 -1.48962 D49 -1.93825 -0.00471 0.00072 -0.03491 -0.03513 -1.97338 D50 -3.13912 0.00142 -0.00010 0.00653 0.00657 -3.13255 D51 0.02309 0.00031 -0.00095 0.03778 0.03693 0.06001 D52 1.72340 0.00193 -0.00028 0.01395 0.01377 1.73717 D53 1.23238 -0.00118 -0.00049 0.02238 0.02103 1.25341 D54 -0.01644 0.00092 -0.00024 -0.00157 -0.00160 -0.01804 D55 -2.17058 -0.00075 0.00060 -0.02559 -0.02482 -2.19540 D56 1.90721 0.00031 0.00000 -0.00295 -0.00305 1.90416 D57 -0.24693 -0.00135 0.00084 -0.02697 -0.02627 -0.27320 D58 -2.18107 -0.00102 0.00021 -0.01313 -0.01261 -2.19369 D59 1.94797 -0.00268 0.00105 -0.03715 -0.03583 1.91214 D60 0.97244 -0.00301 0.00019 -0.03092 -0.03061 0.94183 D61 3.11119 -0.00048 0.00026 -0.01061 -0.01010 3.10109 D62 2.93208 -0.00284 0.00089 -0.05545 -0.05448 2.87760 D63 -1.21235 -0.00031 0.00097 -0.03514 -0.03397 -1.24633 D64 -0.02308 0.00161 0.00051 0.00242 0.00285 -0.02023 D65 -1.41505 0.00067 0.00144 -0.01614 -0.01514 -1.43019 D66 1.78207 0.00529 -0.00089 0.06198 0.05957 1.84164 D67 1.39263 0.00111 -0.00094 0.01645 0.01611 1.40874 D68 0.00066 0.00018 -0.00001 -0.00211 -0.00188 -0.00122 D69 -3.08540 0.00480 -0.00234 0.07601 0.07283 -3.01257 D70 -1.76688 -0.00030 -0.00020 -0.00191 -0.00165 -1.76853 D71 3.12433 -0.00123 0.00073 -0.02047 -0.01964 3.10470 D72 0.03827 0.00339 -0.00160 0.05765 0.05508 0.09335 D73 1.56232 -0.00354 0.00184 -0.03034 -0.02897 1.53335 D74 -1.56785 -0.00301 0.00135 -0.02756 -0.02649 -1.59434 D75 -0.01256 -0.00093 0.00054 -0.00873 -0.00844 -0.02100 D76 3.14045 -0.00039 0.00005 -0.00595 -0.00596 3.13450 D77 -3.13634 0.00046 -0.00020 0.00941 0.00898 -3.12736 D78 0.01668 0.00100 -0.00068 0.01219 0.01146 0.02814 D79 0.01083 -0.00068 0.00018 0.00059 0.00060 0.01143 D80 -1.23091 -0.00056 0.00032 -0.02221 -0.02197 -1.25288 D81 1.95028 0.00278 -0.00129 0.04328 0.04300 1.99328 D82 1.25808 0.00141 -0.00085 0.03789 0.03712 1.29520 D83 0.01635 0.00153 -0.00071 0.01509 0.01454 0.03089 D84 -3.08565 0.00487 -0.00232 0.08058 0.07951 -3.00614 D85 -1.93916 -0.00342 0.00149 -0.04222 -0.04200 -1.98117 D86 3.10229 -0.00331 0.00163 -0.06502 -0.06458 3.03771 D87 0.00029 0.00004 0.00002 0.00047 0.00039 0.00069 D88 1.51264 -0.00328 -0.00081 0.00051 0.00031 1.51295 D89 -0.02316 -0.00246 0.00099 -0.01831 -0.01737 -0.04053 D90 -3.13161 0.00090 -0.00041 0.01220 0.01180 -3.11982 D91 -1.66848 -0.00642 0.00080 -0.06367 -0.06151 -1.72998 D92 3.07891 -0.00561 0.00260 -0.08248 -0.07919 2.99972 D93 -0.02954 -0.00224 0.00120 -0.05197 -0.05002 -0.07956 D94 -1.20957 0.00015 -0.00031 0.00457 0.00485 -1.20473 D95 1.92993 -0.00027 -0.00023 0.00718 0.00728 1.93721 D96 -1.66294 0.00250 -0.00101 0.02050 0.01966 -1.64328 D97 1.47657 0.00209 -0.00094 0.02311 0.02210 1.49867 D98 0.01150 0.00169 -0.00047 0.00764 0.00720 0.01870 D99 -3.13218 0.00128 -0.00040 0.01025 0.00963 -3.12255 D100 3.12002 -0.00155 0.00092 -0.02250 -0.02132 3.09871 D101 -0.02366 -0.00196 0.00099 -0.01989 -0.01888 -0.04254 D102 0.00614 -0.00008 -0.00028 0.00549 0.00523 0.01137 D103 3.13621 -0.00071 0.00021 0.00223 0.00218 3.13839 D104 -3.13335 0.00035 -0.00035 0.00294 0.00276 -3.13059 D105 -0.00328 -0.00028 0.00014 -0.00032 -0.00029 -0.00357 Item Value Threshold Converged? Maximum Force 0.050765 0.000450 NO RMS Force 0.007018 0.000300 NO Maximum Displacement 0.205126 0.001800 NO RMS Displacement 0.037075 0.001200 NO Predicted change in Energy=-2.719590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025227 -0.000871 0.072485 2 1 0 0.050379 -0.000130 1.177509 3 1 0 1.078889 -0.004205 -0.267553 4 6 0 -0.751578 -1.166506 -0.515632 5 1 0 -0.450778 -2.189311 -0.341861 6 6 0 -1.881108 -0.725404 -1.130057 7 1 0 -2.638493 -1.330282 -1.629389 8 6 0 -0.740593 1.169324 -0.520394 9 1 0 -0.425025 2.188737 -0.354737 10 6 0 -1.865159 0.745555 -1.156486 11 1 0 -2.621456 1.349040 -1.656171 12 6 0 -1.099942 -1.541373 -3.301046 13 6 0 -0.054768 -0.756378 -2.561662 14 6 0 -0.078829 0.619072 -2.586890 15 6 0 -1.173360 1.328923 -3.320930 16 6 0 -2.207465 0.529702 -4.068358 17 6 0 -2.169019 -0.804500 -4.064440 18 1 0 0.780635 -1.304016 -2.117581 19 1 0 0.735561 1.213078 -2.165018 20 1 0 -2.978678 1.085407 -4.606034 21 1 0 -2.909328 -1.405881 -4.596396 22 8 0 -1.200032 2.553721 -3.374474 23 8 0 -1.072160 -2.765214 -3.321584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105311 0.000000 3 H 1.107177 1.773712 0.000000 4 C 1.519215 2.206875 2.182452 0.000000 5 H 2.277616 2.711486 2.668350 1.080188 0.000000 6 C 2.367524 3.095404 3.166327 1.359385 2.193199 7 H 3.429156 4.108286 4.175165 2.197208 2.679880 8 C 1.518993 2.208197 2.179819 2.335861 3.375840 9 H 2.275880 2.713840 2.660517 3.374934 4.378143 10 C 2.375096 3.110123 3.165401 2.303635 3.358203 11 H 3.437359 4.121736 4.177569 3.335452 4.354214 12 C 3.875547 4.874025 4.038845 2.832033 3.098066 13 C 2.741518 3.816329 2.667185 2.199997 2.671635 14 C 2.732660 3.817173 2.666103 2.816201 3.614625 15 C 3.836695 4.847667 4.021562 3.778196 4.666363 16 C 4.734237 5.735652 5.052850 4.197451 4.936169 17 C 4.751282 5.748980 5.060210 3.838518 4.327545 18 H 2.658048 3.618151 2.280585 2.220997 2.335232 19 H 2.642852 3.621304 2.280356 3.254916 4.038261 20 H 5.664979 6.618380 6.039331 5.173246 5.941147 21 H 5.690704 6.638824 6.050574 4.622317 4.975872 22 O 4.461920 5.367144 4.624870 4.713192 5.679303 23 O 4.512821 5.398854 4.645136 3.245305 3.097826 6 7 8 9 10 6 C 0.000000 7 H 1.090340 0.000000 8 C 2.294005 3.328651 0.000000 9 H 3.348659 4.348295 1.079921 0.000000 10 C 1.471283 2.265122 1.359721 2.190790 0.000000 11 H 2.264559 2.679509 2.204526 2.687588 1.088974 12 C 2.447289 2.281696 3.899876 4.801038 3.227187 13 C 2.320769 2.806088 2.888850 3.698825 2.740043 14 C 2.679214 3.356883 2.238552 2.750674 2.291949 15 C 3.085627 3.475528 2.838267 3.177670 2.346001 16 C 3.211762 3.097402 3.892156 4.440773 2.939858 17 C 2.949535 2.535020 4.300772 5.075714 3.309259 18 H 2.897391 3.453905 3.313993 4.093966 3.482050 19 H 3.416989 4.259086 2.210370 2.361353 2.828331 20 H 4.070149 3.848597 4.659241 5.080552 3.640715 21 H 3.679102 2.980302 5.286670 6.089721 4.189504 22 O 4.031617 4.494438 3.205217 3.138895 2.937913 23 O 3.101292 2.715871 4.841197 5.810559 4.200238 11 12 13 14 15 11 H 0.000000 12 C 3.657199 0.000000 13 C 3.441015 1.501763 0.000000 14 C 2.804291 2.494035 1.375891 0.000000 15 C 2.206539 2.871303 2.485199 1.496897 0.000000 16 C 2.580960 2.470775 2.925446 2.594962 1.505582 17 C 3.262237 1.506213 2.594361 2.928925 2.468934 18 H 4.338874 2.234613 1.093167 2.158053 3.492636 19 H 3.398084 3.499518 2.158866 1.092725 2.234620 20 H 2.983086 3.483191 4.015081 3.564202 2.229342 21 H 4.039477 2.229388 3.565180 4.018740 3.481314 22 O 2.534615 4.096975 3.595699 2.370708 1.226259 23 O 4.701170 1.224328 2.376550 3.602759 4.095387 16 17 18 19 20 16 C 0.000000 17 C 1.334761 0.000000 18 H 4.012081 3.569346 0.000000 19 H 3.570869 4.014349 2.517944 0.000000 20 H 1.092096 2.126175 5.102369 4.446395 0.000000 21 H 2.125539 1.092105 4.446429 5.104484 2.492271 22 O 2.364963 3.562673 4.514970 2.647004 2.614626 23 O 3.564135 2.366291 2.649070 4.520210 4.484630 21 22 23 21 H 0.000000 22 O 4.482548 0.000000 23 O 2.616891 5.320735 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529780 0.521283 0.236002 2 1 0 3.552297 0.743988 -0.119770 3 1 0 2.563832 0.563327 1.341857 4 6 0 1.475070 1.461004 -0.323037 5 1 0 1.506037 2.523008 -0.128112 6 6 0 0.637522 0.793855 -1.160504 7 1 0 -0.204579 1.206796 -1.716550 8 6 0 1.993913 -0.815255 -0.247583 9 1 0 2.476578 -1.743652 0.019515 10 6 0 0.945727 -0.643358 -1.096464 11 1 0 0.372456 -1.408006 -1.618515 12 6 0 -1.279143 1.234272 0.296084 13 6 0 -0.081948 0.722939 1.044786 14 6 0 0.192944 -0.625008 1.068255 15 6 0 -0.683072 -1.574433 0.312022 16 6 0 -1.887171 -1.049723 -0.423914 17 6 0 -2.167707 0.255224 -0.425439 18 1 0 0.478759 1.430062 1.661713 19 1 0 0.980306 -1.037061 1.704118 20 1 0 -2.510845 -1.776912 -0.948223 21 1 0 -3.033348 0.659966 -0.954159 22 8 0 -0.468538 -2.781486 0.338666 23 8 0 -1.561085 2.425696 0.295944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1381630 1.0886507 0.6835028 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 443.4397575564 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000942 0.008653 -0.005534 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.823239971685E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0020 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 -0.001761175 0.000383548 -0.000926568 2 1 -0.002554785 0.000025556 -0.001181374 3 1 0.001751481 0.000030982 0.004660189 4 6 -0.002616787 -0.011133812 0.028764611 5 1 -0.000479693 0.000242497 0.000976457 6 6 -0.028961745 0.005971390 0.014207968 7 1 -0.002179497 0.003916069 0.010118157 8 6 -0.000426947 0.012290450 0.026520699 9 1 0.000027148 -0.000023951 0.000332605 10 6 -0.029089771 -0.010283985 0.021383705 11 1 -0.002997230 -0.002443964 0.010544081 12 6 0.011196887 -0.020706857 -0.012641131 13 6 0.013223004 0.019216976 -0.034663644 14 6 0.015860967 -0.022102675 -0.035095342 15 6 0.012189939 0.024604794 -0.019875518 16 6 0.005178883 -0.003609430 0.001754045 17 6 0.004718910 0.003051019 0.002420126 18 1 0.001259445 -0.002737051 -0.009495944 19 1 0.001294530 0.002467378 -0.010058650 20 1 0.002466245 0.003227892 0.001131946 21 1 0.002749563 -0.003117575 0.000975313 22 8 -0.000271172 -0.012948807 -0.000267149 23 8 -0.000578199 0.013679556 0.000415417 ------------------------------------------------------------------- Cartesian Forces: Max 0.035095342 RMS 0.012537240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029414684 RMS 0.004757929 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.86D-02 DEPred=-2.72D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 8.4853D-01 1.8310D+00 Trust test= 1.05D+00 RLast= 6.10D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01214 0.01385 0.01746 0.01906 0.02154 Eigenvalues --- 0.02155 0.02508 0.02882 0.03087 0.03243 Eigenvalues --- 0.03506 0.03794 0.03893 0.04105 0.04437 Eigenvalues --- 0.04891 0.05130 0.05536 0.05902 0.06570 Eigenvalues --- 0.07185 0.07343 0.07938 0.08161 0.09118 Eigenvalues --- 0.09271 0.10128 0.11577 0.13624 0.14218 Eigenvalues --- 0.15622 0.15811 0.15882 0.15999 0.16618 Eigenvalues --- 0.17576 0.18995 0.20222 0.26542 0.29097 Eigenvalues --- 0.30175 0.31349 0.31634 0.31757 0.31906 Eigenvalues --- 0.33563 0.33710 0.33719 0.33721 0.33731 Eigenvalues --- 0.35072 0.35087 0.38135 0.38561 0.40990 Eigenvalues --- 0.43047 0.43843 0.45352 0.45478 0.51106 Eigenvalues --- 0.867311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53213484D-02 EMin= 1.21430876D-02 Quartic linear search produced a step of 0.95782. Iteration 1 RMS(Cart)= 0.04642004 RMS(Int)= 0.01864941 Iteration 2 RMS(Cart)= 0.01762211 RMS(Int)= 0.00154326 Iteration 3 RMS(Cart)= 0.00015721 RMS(Int)= 0.00153738 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00153738 Iteration 1 RMS(Cart)= 0.00015398 RMS(Int)= 0.00008125 Iteration 2 RMS(Cart)= 0.00005270 RMS(Int)= 0.00008994 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00009652 Iteration 4 RMS(Cart)= 0.00000659 RMS(Int)= 0.00009924 Iteration 5 RMS(Cart)= 0.00000257 RMS(Int)= 0.00010031 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00010074 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00010091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08873 -0.00124 -0.01038 -0.00106 -0.01144 2.07729 R2 2.09226 0.00024 -0.00654 0.00422 -0.00231 2.08995 R3 2.87090 0.00134 -0.00669 0.00496 -0.00287 2.86803 R4 2.87048 0.00074 -0.00720 0.00263 -0.00615 2.86433 R5 2.04126 -0.00021 -0.00563 0.00177 -0.00386 2.03740 R6 2.56886 0.00722 -0.00611 0.01492 0.00982 2.57868 R7 4.15739 0.02941 0.00000 0.00000 0.00000 4.15739 R8 2.06044 -0.00570 -0.01141 -0.01827 -0.02973 2.03071 R9 2.78032 -0.00335 -0.00392 -0.01542 -0.01843 2.76190 R10 4.38562 0.02033 0.15350 0.12102 0.27576 4.66138 R11 4.31178 0.01568 0.23976 0.16101 0.40105 4.71284 R12 2.04075 0.00004 -0.00551 0.00278 -0.00273 2.03803 R13 2.56950 0.00751 -0.00926 0.01614 0.00751 2.57701 R14 4.23025 0.02798 0.00000 0.00000 0.00000 4.23025 R15 2.05786 -0.00503 -0.00898 -0.01279 -0.02285 2.03501 R16 4.33116 0.01909 0.13119 0.10935 0.24250 4.57365 R17 4.43330 0.01409 0.16932 0.11730 0.28810 4.72140 R18 4.16975 0.01229 0.19258 0.15651 0.34931 4.51906 R19 2.83792 -0.00525 0.03304 -0.02890 0.00403 2.84195 R20 2.84633 -0.00659 0.02768 -0.02727 -0.00008 2.84626 R21 2.31365 -0.01369 0.05871 -0.08391 -0.02520 2.28845 R22 2.60006 -0.00803 -0.03286 -0.00562 -0.03722 2.56284 R23 2.06579 -0.00152 -0.01447 0.00044 -0.01403 2.05175 R24 2.82873 -0.00352 0.03754 -0.02362 0.01234 2.84107 R25 2.06495 -0.00158 -0.01474 0.00031 -0.01443 2.05052 R26 2.84514 -0.00565 0.02619 -0.02492 0.00136 2.84650 R27 2.31729 -0.01292 0.05525 -0.07938 -0.02412 2.29317 R28 2.52233 0.00127 -0.02125 0.01518 -0.00645 2.51588 R29 2.06376 -0.00066 -0.01005 0.00205 -0.00800 2.05576 R30 2.06378 -0.00062 -0.01019 0.00230 -0.00790 2.05588 A1 1.86021 -0.00074 -0.01528 -0.00655 -0.02225 1.83795 A2 1.98141 -0.00105 0.01332 -0.01549 -0.00136 1.98005 A3 1.98359 -0.00113 0.01341 -0.01599 -0.00193 1.98166 A4 1.94486 0.00078 0.00052 0.01709 0.01902 1.96388 A5 1.94147 0.00079 -0.00037 0.01710 0.01830 1.95977 A6 1.75401 0.00150 -0.01047 0.00578 -0.00878 1.74523 A7 2.11980 0.00053 -0.00337 0.00393 -0.00114 2.11866 A8 1.92930 -0.00132 0.00160 -0.01110 -0.01389 1.91541 A9 2.22856 0.00058 -0.00282 0.00331 -0.00076 2.22780 A10 2.21951 -0.00145 -0.01503 -0.01159 -0.02816 2.19134 A11 1.90025 0.00031 -0.00328 0.00238 -0.00431 1.89594 A12 1.18164 0.00445 -0.04969 -0.04090 -0.09051 1.09113 A13 2.15789 0.00115 0.01392 0.00480 0.01696 2.17484 A14 1.83044 -0.00335 0.00237 0.00537 0.00632 1.83676 A15 1.56453 -0.00080 -0.01214 -0.00577 -0.01666 1.54786 A16 1.48916 0.00257 0.00368 -0.01180 -0.00795 1.48120 A17 2.11767 0.00065 -0.00421 0.00462 0.00005 2.11772 A18 1.93849 -0.00168 0.00593 -0.01299 -0.01104 1.92745 A19 2.22388 0.00087 -0.00438 0.00601 0.00143 2.22531 A20 1.88825 0.00093 -0.00554 0.00660 -0.00022 1.88804 A21 2.15888 0.00097 0.00694 -0.00373 0.00243 2.16132 A22 1.53527 -0.00009 0.00657 0.00902 0.01480 1.55008 A23 1.84251 0.00070 0.00882 -0.00255 0.00647 1.84898 A24 2.23488 -0.00187 -0.00234 -0.00427 -0.00654 2.22834 A25 1.22872 0.00417 -0.04240 -0.03791 -0.08035 1.14837 A26 1.68124 -0.00056 -0.05497 -0.05405 -0.10789 1.57336 A27 1.86033 -0.00299 0.00703 0.00310 0.01045 1.87078 A28 1.63105 -0.00012 -0.03699 -0.00399 -0.04006 1.59099 A29 1.41766 -0.00029 0.02923 -0.00422 0.02432 1.44197 A30 1.69116 0.00085 0.01906 0.00379 0.02211 1.71327 A31 2.08035 -0.00391 -0.03768 -0.01318 -0.05094 2.02941 A32 2.11177 0.00193 0.02393 0.00524 0.02959 2.14136 A33 2.09051 0.00195 0.01335 0.00805 0.02085 2.11135 A34 1.33151 0.00099 0.03114 0.01109 0.04238 1.37390 A35 1.55500 0.00025 0.00376 0.00169 0.00434 1.55934 A36 1.93637 0.00151 0.02937 0.02889 0.06033 1.99670 A37 2.09595 0.00234 0.01824 0.00909 0.02658 2.12254 A38 2.06009 -0.00362 -0.03876 -0.03265 -0.07524 1.98486 A39 2.11954 0.00095 0.01454 0.01787 0.02826 2.14780 A40 1.62818 0.00064 0.00178 -0.00516 -0.00277 1.62541 A41 1.88591 0.00129 0.02942 0.02727 0.05888 1.94478 A42 2.08960 0.00396 0.02047 0.00969 0.03073 2.12033 A43 2.12153 0.00069 0.01232 0.01618 0.02483 2.14637 A44 2.06745 -0.00481 -0.03654 -0.02995 -0.06974 1.99771 A45 1.69459 -0.00271 0.00788 -0.00767 0.00263 1.69722 A46 1.85692 0.00026 0.01321 -0.00150 0.01062 1.86754 A47 1.68527 0.00070 -0.02758 -0.00878 -0.03390 1.65137 A48 1.49936 -0.00052 0.03222 0.00611 0.03746 1.53682 A49 1.58036 0.00141 0.01937 0.00577 0.02348 1.60384 A50 2.08740 -0.00573 -0.03874 -0.01629 -0.05561 2.03180 A51 2.10711 0.00405 0.02663 0.00769 0.03510 2.14220 A52 2.08701 0.00158 0.01095 0.00842 0.01835 2.10536 A53 2.10525 0.00182 0.01719 0.00563 0.02339 2.12864 A54 2.04804 -0.00517 -0.04107 -0.02474 -0.06610 1.98195 A55 2.12989 0.00335 0.02388 0.01910 0.04269 2.17258 A56 2.10709 0.00147 0.02005 0.00497 0.02498 2.13206 A57 2.04723 -0.00501 -0.04234 -0.02461 -0.06694 1.98030 A58 2.12878 0.00355 0.02226 0.01976 0.04203 2.17081 D1 -1.07101 -0.00033 -0.01257 -0.03651 -0.04934 -1.12035 D2 1.96594 -0.00228 -0.07613 -0.07276 -0.14919 1.81675 D3 1.02950 -0.00147 -0.02258 -0.04347 -0.06539 0.96411 D4 -2.21674 -0.00342 -0.08614 -0.07972 -0.16524 -2.38198 D5 3.08790 0.00059 -0.02851 -0.01349 -0.04096 3.04694 D6 -0.15834 -0.00136 -0.09207 -0.04974 -0.14081 -0.29915 D7 1.07931 0.00039 0.01734 0.04195 0.05976 1.13906 D8 -1.98308 0.00227 0.06737 0.07137 0.13906 -1.84402 D9 -1.02025 0.00157 0.02796 0.04920 0.07670 -0.94355 D10 2.20055 0.00345 0.07799 0.07861 0.15600 2.35655 D11 -3.08114 -0.00047 0.03321 0.01928 0.05176 -3.02939 D12 0.13965 0.00141 0.08324 0.04869 0.13106 0.27071 D13 -3.12760 0.00104 0.00948 -0.00903 0.00345 -3.12416 D14 0.12456 0.00082 0.07082 0.03431 0.10454 0.22910 D15 1.54745 0.00157 0.03864 0.00990 0.04840 1.59585 D16 -0.09885 -0.00108 -0.05906 -0.04815 -0.10443 -0.20328 D17 -3.12987 -0.00130 0.00228 -0.00481 -0.00334 -3.13320 D18 -1.70698 -0.00055 -0.02991 -0.02922 -0.05948 -1.76646 D19 -1.30334 -0.00184 0.06497 0.05787 0.12105 -1.18229 D20 1.71251 -0.00167 -0.00534 0.00822 0.00249 1.71500 D21 -0.02806 0.00131 0.00288 0.00979 0.01246 -0.01560 D22 -0.03063 0.00005 -0.01475 -0.00213 -0.01698 -0.04761 D23 3.06273 0.00079 -0.04239 -0.03101 -0.07359 2.98914 D24 1.16655 0.00430 -0.05663 -0.04032 -0.09718 1.06936 D25 1.75376 0.00003 -0.07444 -0.06085 -0.13385 1.61991 D26 -3.06641 0.00003 0.04485 0.04061 0.08640 -2.98001 D27 0.02695 0.00078 0.01721 0.01173 0.02979 0.05674 D28 -1.86923 0.00429 0.00297 0.00242 0.00619 -1.86304 D29 -1.28202 0.00002 -0.01484 -0.01811 -0.03048 -1.31249 D30 -1.18650 -0.00436 0.04230 0.04412 0.08577 -1.10074 D31 1.90685 -0.00362 0.01466 0.01524 0.02916 1.93601 D32 0.01068 -0.00011 0.00042 0.00593 0.00556 0.01624 D33 0.59789 -0.00437 -0.01739 -0.01460 -0.03111 0.56678 D34 2.21703 -0.00213 -0.02224 -0.02923 -0.05234 2.16468 D35 -1.94854 0.00007 -0.00983 -0.02210 -0.03250 -1.98104 D36 0.20767 0.00158 0.01387 0.00503 0.01795 0.22562 D37 0.04374 -0.00180 -0.00270 -0.01335 -0.01747 0.02627 D38 2.16135 0.00041 0.00972 -0.00622 0.00237 2.16373 D39 -1.96562 0.00192 0.03341 0.02091 0.05282 -1.91279 D40 -2.13539 -0.00216 -0.01385 -0.01749 -0.03104 -2.16643 D41 -0.01777 0.00004 -0.00143 -0.01036 -0.01120 -0.02897 D42 2.13844 0.00156 0.02226 0.01676 0.03925 2.17769 D43 0.04199 -0.00164 -0.00337 -0.01313 -0.01730 0.02469 D44 -2.03534 0.00229 0.02948 -0.00044 0.02931 -2.00603 D45 2.16781 0.00042 0.01749 -0.00797 0.00842 2.17623 D46 -0.07615 -0.00089 -0.04750 -0.03124 -0.07811 -0.15426 D47 3.11641 -0.00178 -0.01843 -0.00076 -0.01902 3.09739 D48 -1.48962 -0.00202 -0.04061 -0.02396 -0.06309 -1.55271 D49 -1.97338 -0.00164 -0.03365 -0.00923 -0.04577 -2.01915 D50 -3.13255 0.00116 0.00629 0.00056 0.00746 -3.12508 D51 0.06001 0.00027 0.03537 0.03104 0.06655 0.12656 D52 1.73717 0.00003 0.01319 0.00784 0.02248 1.75964 D53 1.25341 0.00041 0.02014 0.02257 0.03980 1.29321 D54 -0.01804 0.00004 -0.00153 -0.01055 -0.01153 -0.02957 D55 -2.19540 -0.00137 -0.02377 -0.03405 -0.05732 -2.25272 D56 1.90416 0.00037 -0.00293 -0.00061 -0.00387 1.90029 D57 -0.27320 -0.00104 -0.02516 -0.02412 -0.04966 -0.32286 D58 -2.19369 -0.00047 -0.01208 -0.01016 -0.02116 -2.21485 D59 1.91214 -0.00188 -0.03432 -0.03367 -0.06695 1.84518 D60 0.94183 -0.00103 -0.02932 -0.01482 -0.04398 0.89785 D61 3.10109 -0.00040 -0.00968 -0.00945 -0.01874 3.08235 D62 2.87760 -0.00008 -0.05219 -0.02680 -0.07778 2.79982 D63 -1.24633 0.00056 -0.03254 -0.02142 -0.05254 -1.29887 D64 -0.02023 0.00094 0.00273 0.00714 0.00931 -0.01092 D65 -1.43019 0.00082 -0.01450 0.00125 -0.01460 -1.44479 D66 1.84164 0.00349 0.05706 0.04844 0.09994 1.94158 D67 1.40874 0.00062 0.01543 0.00034 0.01741 1.42615 D68 -0.00122 0.00049 -0.00180 -0.00555 -0.00650 -0.00772 D69 -3.01257 0.00316 0.06976 0.04164 0.10804 -2.90453 D70 -1.76853 -0.00031 -0.00158 0.00427 0.00408 -1.76445 D71 3.10470 -0.00043 -0.01881 -0.00162 -0.01983 3.08487 D72 0.09335 0.00224 0.05275 0.04557 0.09471 0.18806 D73 1.53335 -0.00035 -0.02775 -0.00093 -0.02982 1.50353 D74 -1.59434 -0.00062 -0.02537 -0.01090 -0.03670 -1.63104 D75 -0.02100 -0.00068 -0.00808 0.00391 -0.00500 -0.02600 D76 3.13450 -0.00095 -0.00571 -0.00606 -0.01189 3.12261 D77 -3.12736 0.00023 0.00860 0.00008 0.00786 -3.11950 D78 0.02814 -0.00004 0.01098 -0.00989 0.00097 0.02911 D79 0.01143 -0.00009 0.00058 0.00631 0.00609 0.01752 D80 -1.25288 -0.00008 -0.02104 -0.00663 -0.02782 -1.28070 D81 1.99328 0.00215 0.04119 0.04131 0.08616 2.07944 D82 1.29520 0.00078 0.03555 0.01862 0.05406 1.34926 D83 0.03089 0.00079 0.01393 0.00568 0.02015 0.05104 D84 -3.00614 0.00302 0.07616 0.05363 0.13413 -2.87200 D85 -1.98117 -0.00232 -0.04023 -0.03407 -0.07909 -2.06025 D86 3.03771 -0.00231 -0.06185 -0.04701 -0.11300 2.92471 D87 0.00069 -0.00008 0.00038 0.00094 0.00098 0.00167 D88 1.51295 -0.00247 0.00030 -0.00296 -0.00096 1.51199 D89 -0.04053 -0.00166 -0.01664 -0.00333 -0.02033 -0.06086 D90 -3.11982 0.00027 0.01130 -0.00024 0.01087 -3.10895 D91 -1.72998 -0.00432 -0.05891 -0.04675 -0.10079 -1.83077 D92 2.99972 -0.00351 -0.07585 -0.04712 -0.12016 2.87956 D93 -0.07956 -0.00158 -0.04791 -0.04403 -0.08896 -0.16852 D94 -1.20473 -0.00128 0.00464 -0.00524 0.00104 -1.20368 D95 1.93721 -0.00128 0.00697 -0.00052 0.00737 1.94459 D96 -1.64328 0.00081 0.01883 0.00792 0.02686 -1.61641 D97 1.49867 0.00081 0.02116 0.01264 0.03319 1.53186 D98 0.01870 0.00144 0.00689 0.00159 0.00879 0.02749 D99 -3.12255 0.00144 0.00923 0.00630 0.01512 -3.10742 D100 3.09871 -0.00037 -0.02042 -0.00147 -0.02103 3.07768 D101 -0.04254 -0.00038 -0.01808 0.00324 -0.01470 -0.05723 D102 0.01137 -0.00031 0.00501 -0.00194 0.00304 0.01440 D103 3.13839 -0.00009 0.00209 0.00814 0.00980 -3.13499 D104 -3.13059 -0.00031 0.00265 -0.00689 -0.00402 -3.13462 D105 -0.00357 -0.00009 -0.00027 0.00319 0.00274 -0.00082 Item Value Threshold Converged? Maximum Force 0.013961 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.310360 0.001800 NO RMS Displacement 0.057792 0.001200 NO Predicted change in Energy=-1.999081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015627 -0.011588 0.072331 2 1 0 0.015685 -0.011706 1.171587 3 1 0 1.082241 -0.025620 -0.219688 4 6 0 -0.767665 -1.162686 -0.531681 5 1 0 -0.462151 -2.186563 -0.387669 6 6 0 -1.965511 -0.708665 -1.001898 7 1 0 -2.724306 -1.312325 -1.465153 8 6 0 -0.730680 1.160674 -0.532890 9 1 0 -0.383753 2.173590 -0.403435 10 6 0 -1.929131 0.751939 -1.039159 11 1 0 -2.692494 1.359297 -1.495302 12 6 0 -1.074126 -1.567830 -3.317526 13 6 0 -0.063822 -0.739500 -2.572638 14 6 0 -0.091039 0.615969 -2.607803 15 6 0 -1.171773 1.360900 -3.340871 16 6 0 -2.168951 0.522502 -4.096960 17 6 0 -2.118549 -0.807882 -4.092263 18 1 0 0.795178 -1.305869 -2.225971 19 1 0 0.745056 1.231866 -2.293111 20 1 0 -2.909214 1.108847 -4.637011 21 1 0 -2.813597 -1.450848 -4.628068 22 8 0 -1.199852 2.571806 -3.414908 23 8 0 -1.034253 -2.777818 -3.346610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099256 0.000000 3 H 1.105955 1.753106 0.000000 4 C 1.517698 2.199890 2.193721 0.000000 5 H 2.273849 2.718384 2.661398 1.078147 0.000000 6 C 2.358982 3.022404 3.219813 1.364579 2.195804 7 H 3.400443 4.018900 4.206732 2.173064 2.653792 8 C 1.515739 2.199267 2.189080 2.323655 3.361130 9 H 2.271752 2.723190 2.649420 3.360740 4.360886 10 C 2.366531 3.041852 3.216286 2.296156 3.348323 11 H 3.416243 4.040567 4.218271 3.315710 4.332944 12 C 3.885947 4.874561 4.077368 2.831783 3.056372 13 C 2.744455 3.815132 2.712833 2.199998 2.650802 14 C 2.754691 3.832643 2.737027 2.816331 3.594566 15 C 3.865694 4.863782 4.092041 3.797807 4.670060 16 C 4.737153 5.728490 5.089589 4.185053 4.900106 17 C 4.746855 5.735588 5.084666 3.824725 4.285841 18 H 2.750465 3.718315 2.397210 2.309459 2.394964 19 H 2.770118 3.752677 2.448274 3.335392 4.095572 20 H 5.655791 6.599279 6.060649 5.157502 5.908024 21 H 5.671837 6.611503 6.053317 4.587948 4.904239 22 O 4.506900 5.402592 4.707866 4.737744 5.687746 23 O 4.521442 5.400727 4.672449 3.256309 3.071192 6 7 8 9 10 6 C 0.000000 7 H 1.074607 0.000000 8 C 2.288931 3.310496 0.000000 9 H 3.341782 4.330939 1.078478 0.000000 10 C 1.461532 2.252767 1.363693 2.193953 0.000000 11 H 2.246868 2.671981 2.194175 2.680584 1.076880 12 C 2.625807 2.493925 3.913680 4.792365 3.362041 13 C 2.466697 2.938167 2.866345 3.646079 2.838191 14 C 2.801291 3.458043 2.238551 2.714977 2.420272 15 C 3.222407 3.615910 2.849458 3.148010 2.498460 16 C 3.337149 3.255981 3.895957 4.422120 3.075760 17 C 3.095742 2.742829 4.297736 5.050360 3.433710 18 H 3.078378 3.600785 3.358363 4.100994 3.614548 19 H 3.574921 4.381197 2.298095 2.394144 2.992324 20 H 4.172285 3.994614 4.646773 5.043291 3.745995 21 H 3.797262 3.167206 5.284797 6.073567 4.302885 22 O 4.143710 4.605646 3.243061 3.145403 3.080251 23 O 3.262869 2.922983 4.849835 5.796712 4.310954 11 12 13 14 15 11 H 0.000000 12 C 3.808896 0.000000 13 C 3.532070 1.503896 0.000000 14 C 2.925366 2.497828 1.356198 0.000000 15 C 2.391385 2.930450 2.495880 1.503429 0.000000 16 C 2.782615 2.485085 2.889251 2.558132 1.506301 17 C 3.430785 1.506173 2.556528 2.888212 2.482859 18 H 4.449814 2.180461 1.085740 2.150497 3.496220 19 H 3.531216 3.492441 2.149117 1.085087 2.188307 20 H 3.159118 3.503311 3.971684 3.507524 2.182248 21 H 4.210203 2.181047 3.506005 3.970583 3.501198 22 O 2.717176 4.142690 3.600657 2.388762 1.213493 23 O 4.826265 1.210994 2.386526 3.599066 4.141006 16 17 18 19 20 16 C 0.000000 17 C 1.331346 0.000000 18 H 3.953428 3.495832 0.000000 19 H 3.499786 3.949399 2.539117 0.000000 20 H 1.087863 2.143770 5.036515 4.343119 0.000000 21 H 2.142838 1.087927 4.337551 5.031202 2.561496 22 O 2.367276 3.567227 4.519964 2.614677 2.560411 23 O 3.569688 2.369039 2.601784 4.511470 4.504085 21 22 23 21 H 0.000000 22 O 4.500854 0.000000 23 O 2.563016 5.352623 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526485 0.466243 0.324456 2 1 0 3.554126 0.660890 -0.013819 3 1 0 2.566366 0.524924 1.428132 4 6 0 1.504242 1.416538 -0.271670 5 1 0 1.528447 2.473135 -0.058554 6 6 0 0.799249 0.779877 -1.251325 7 1 0 0.023223 1.220787 -1.849793 8 6 0 1.969783 -0.857316 -0.161072 9 1 0 2.392149 -1.795686 0.161703 10 6 0 1.061678 -0.654874 -1.158078 11 1 0 0.528490 -1.399968 -1.723956 12 6 0 -1.270281 1.292854 0.281243 13 6 0 -0.112475 0.704376 1.039452 14 6 0 0.112472 -0.632728 1.068183 15 6 0 -0.746532 -1.590399 0.290188 16 6 0 -1.912900 -0.992848 -0.452416 17 6 0 -2.154549 0.316380 -0.448912 18 1 0 0.354710 1.398588 1.731290 19 1 0 0.774888 -1.104918 1.786275 20 1 0 -2.521816 -1.730105 -0.971182 21 1 0 -2.987245 0.788746 -0.965703 22 8 0 -0.586535 -2.792783 0.325393 23 8 0 -1.523010 2.477157 0.289022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1111418 1.0637031 0.6741659 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.8683582624 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.002140 0.016133 0.013462 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.593756073226E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0014 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 0.005419181 0.000059454 -0.008840564 2 1 -0.003506520 -0.000027714 0.002426932 3 1 0.001022264 -0.000014757 0.002218220 4 6 -0.003250898 -0.010860556 0.029174856 5 1 0.000181770 -0.000511119 -0.000218778 6 6 -0.012772541 0.006494857 0.001143418 7 1 -0.006680100 0.001035770 0.004965478 8 6 -0.001187955 0.013278692 0.024940818 9 1 0.000319018 0.000406558 -0.000578660 10 6 -0.018670442 -0.010529827 0.011978392 11 1 -0.004007023 0.000372223 0.005160426 12 6 0.005809427 0.006958344 -0.005230132 13 6 0.008931474 -0.007593543 -0.029429437 14 6 0.008071952 0.006022912 -0.028712069 15 6 0.010342878 -0.003048979 -0.012308922 16 6 0.002841223 0.002946337 0.003388678 17 6 0.002637099 -0.003401199 0.003077524 18 1 0.004904842 -0.001027510 -0.000781751 19 1 0.004459330 0.001733575 -0.001332914 20 1 -0.002280660 -0.000516986 -0.002090595 21 1 -0.002290870 0.000299694 -0.002262724 22 8 -0.000308858 -0.000964538 0.002106459 23 8 0.000015408 -0.001111688 0.001205348 ------------------------------------------------------------------- Cartesian Forces: Max 0.029429437 RMS 0.008744819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019788264 RMS 0.003041644 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.29D-02 DEPred=-2.00D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0035D+00 Trust test= 1.15D+00 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01287 0.01310 0.01771 0.01958 0.01973 Eigenvalues --- 0.02155 0.02166 0.02493 0.03020 0.03221 Eigenvalues --- 0.03501 0.03711 0.03873 0.04077 0.04426 Eigenvalues --- 0.04805 0.05202 0.05581 0.05754 0.06438 Eigenvalues --- 0.07157 0.07318 0.07913 0.08134 0.08972 Eigenvalues --- 0.09239 0.09734 0.11720 0.13741 0.14355 Eigenvalues --- 0.15276 0.15520 0.16000 0.16184 0.16615 Eigenvalues --- 0.17323 0.19297 0.20287 0.26583 0.29357 Eigenvalues --- 0.29710 0.31710 0.31748 0.31772 0.32393 Eigenvalues --- 0.33664 0.33713 0.33719 0.33726 0.34176 Eigenvalues --- 0.35076 0.35087 0.38157 0.38945 0.41004 Eigenvalues --- 0.43637 0.44373 0.45578 0.46684 0.51872 Eigenvalues --- 0.869811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.14674024D-03 EMin= 1.28670913D-02 Quartic linear search produced a step of 0.62096. Iteration 1 RMS(Cart)= 0.03635584 RMS(Int)= 0.01493623 Iteration 2 RMS(Cart)= 0.01406848 RMS(Int)= 0.00113092 Iteration 3 RMS(Cart)= 0.00010194 RMS(Int)= 0.00112780 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00112780 Iteration 1 RMS(Cart)= 0.00013279 RMS(Int)= 0.00006725 Iteration 2 RMS(Cart)= 0.00004475 RMS(Int)= 0.00007438 Iteration 3 RMS(Cart)= 0.00001508 RMS(Int)= 0.00007955 Iteration 4 RMS(Cart)= 0.00000508 RMS(Int)= 0.00008153 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00008222 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00008246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07729 0.00243 -0.00710 0.01263 0.00552 2.08282 R2 2.08995 0.00040 -0.00143 0.00129 -0.00014 2.08981 R3 2.86803 0.00265 -0.00178 0.00888 0.00586 2.87390 R4 2.86433 0.00259 -0.00382 0.00777 0.00238 2.86671 R5 2.03740 0.00051 -0.00239 0.00213 -0.00027 2.03714 R6 2.57868 0.00854 0.00610 0.01773 0.02455 2.60323 R7 4.15739 0.01979 0.00000 0.00000 0.00000 4.15740 R8 2.03071 0.00052 -0.01846 0.00664 -0.01150 2.01921 R9 2.76190 -0.00225 -0.01144 -0.01265 -0.02348 2.73841 R10 4.66138 0.01287 0.17124 0.07613 0.24853 4.90991 R11 4.71284 0.00807 0.24904 0.10479 0.35373 5.06657 R12 2.03803 0.00042 -0.00169 0.00147 -0.00022 2.03780 R13 2.57701 0.00868 0.00466 0.01565 0.02086 2.59786 R14 4.23025 0.01830 0.00000 0.00000 0.00000 4.23024 R15 2.03501 -0.00066 -0.01419 0.00429 -0.01064 2.02436 R16 4.57365 0.01250 0.15058 0.08445 0.23716 4.81081 R17 4.72140 0.00805 0.17890 0.07725 0.25788 4.97928 R18 4.51906 0.00738 0.21691 0.12654 0.34310 4.86217 R19 2.84195 -0.00392 0.00250 -0.00547 -0.00335 2.83860 R20 2.84626 -0.00248 -0.00005 -0.00146 -0.00207 2.84418 R21 2.28845 0.00108 -0.01565 0.02105 0.00540 2.29385 R22 2.56284 0.00788 -0.02311 0.03846 0.01707 2.57992 R23 2.05175 0.00417 -0.00871 0.01983 0.01112 2.06287 R24 2.84107 -0.00459 0.00766 -0.00814 -0.00213 2.83894 R25 2.05052 0.00403 -0.00896 0.01927 0.01031 2.06082 R26 2.84650 -0.00160 0.00084 -0.00097 -0.00007 2.84643 R27 2.29317 -0.00108 -0.01498 0.01196 -0.00302 2.29015 R28 2.51588 0.00049 -0.00401 -0.00077 -0.00526 2.51062 R29 2.05576 0.00231 -0.00497 0.01068 0.00571 2.06148 R30 2.05588 0.00240 -0.00490 0.01103 0.00613 2.06202 A1 1.83795 0.00068 -0.01382 0.00899 -0.00442 1.83354 A2 1.98005 -0.00245 -0.00084 -0.03376 -0.03441 1.94564 A3 1.98166 -0.00251 -0.00120 -0.03242 -0.03338 1.94828 A4 1.96388 0.00079 0.01181 0.02303 0.03491 1.99879 A5 1.95977 0.00093 0.01137 0.02360 0.03499 1.99476 A6 1.74523 0.00252 -0.00545 0.01050 0.00176 1.74699 A7 2.11866 0.00116 -0.00071 0.00673 0.00462 2.12328 A8 1.91541 -0.00187 -0.00862 -0.00316 -0.01290 1.90251 A9 2.22780 0.00073 -0.00047 0.00283 0.00106 2.22885 A10 2.19134 -0.00007 -0.01749 0.00603 -0.01228 2.17906 A11 1.89594 0.00090 -0.00268 0.00315 -0.00200 1.89394 A12 1.09113 0.00318 -0.05620 -0.02550 -0.08132 1.00982 A13 2.17484 -0.00045 0.01053 -0.00919 -0.00023 2.17461 A14 1.83676 -0.00176 0.00392 0.01892 0.02205 1.85882 A15 1.54786 0.00081 -0.01035 0.00687 -0.00269 1.54517 A16 1.48120 0.00027 -0.00494 -0.02364 -0.02795 1.45325 A17 2.11772 0.00134 0.00003 0.00872 0.00811 2.12583 A18 1.92745 -0.00231 -0.00686 -0.00852 -0.01631 1.91114 A19 2.22531 0.00094 0.00089 0.00443 0.00467 2.22997 A20 1.88804 0.00134 -0.00013 0.01104 0.00951 1.89754 A21 2.16132 0.00006 0.00151 -0.00295 -0.00221 2.15911 A22 1.55008 0.00151 0.00919 0.00492 0.01310 1.56317 A23 1.84898 -0.00020 0.00402 -0.00935 -0.00496 1.84402 A24 2.22834 -0.00127 -0.00406 -0.00916 -0.01303 2.21532 A25 1.14837 0.00255 -0.04990 -0.02865 -0.07822 1.07015 A26 1.57336 0.00080 -0.06699 -0.03485 -0.10030 1.47306 A27 1.87078 -0.00236 0.00649 0.01411 0.02124 1.89202 A28 1.59099 0.00191 -0.02488 0.00792 -0.01710 1.57389 A29 1.44197 -0.00128 0.01510 -0.00957 0.00573 1.44770 A30 1.71327 -0.00042 0.01373 -0.00840 0.00486 1.71813 A31 2.02941 0.00099 -0.03163 0.01668 -0.01500 2.01441 A32 2.14136 -0.00098 0.01837 -0.01282 0.00580 2.14716 A33 2.11135 -0.00001 0.01294 -0.00325 0.00943 2.12078 A34 1.37390 -0.00041 0.02632 -0.00322 0.02322 1.39711 A35 1.55934 -0.00083 0.00269 -0.00329 -0.00122 1.55812 A36 1.99670 0.00134 0.03746 0.01067 0.04936 2.04607 A37 2.12254 -0.00069 0.01651 -0.01131 0.00472 2.12725 A38 1.98486 0.00076 -0.04672 0.02188 -0.02779 1.95707 A39 2.14780 -0.00012 0.01755 -0.01181 0.00253 2.15034 A40 1.62541 -0.00149 -0.00172 -0.00866 -0.00959 1.61582 A41 1.94478 0.00165 0.03656 0.01109 0.04908 1.99387 A42 2.12033 -0.00123 0.01908 -0.01187 0.00747 2.12780 A43 2.14637 0.00033 0.01542 -0.00551 0.00696 2.15333 A44 1.99771 0.00088 -0.04330 0.01598 -0.02971 1.96800 A45 1.69722 -0.00159 0.00163 -0.00816 -0.00458 1.69265 A46 1.86754 -0.00077 0.00659 -0.01313 -0.00697 1.86057 A47 1.65137 0.00165 -0.02105 0.00018 -0.01927 1.63210 A48 1.53682 -0.00118 0.02326 -0.00643 0.01629 1.55311 A49 1.60384 -0.00036 0.01458 -0.00936 0.00393 1.60777 A50 2.03180 0.00070 -0.03453 0.01636 -0.01855 2.01325 A51 2.14220 -0.00097 0.02179 -0.01321 0.00951 2.15171 A52 2.10536 0.00026 0.01139 -0.00161 0.00895 2.11431 A53 2.12864 0.00061 0.01452 -0.00321 0.01187 2.14052 A54 1.98195 0.00185 -0.04104 0.02986 -0.01149 1.97046 A55 2.17258 -0.00247 0.02651 -0.02668 -0.00047 2.17210 A56 2.13206 -0.00042 0.01551 -0.00626 0.00917 2.14123 A57 1.98030 0.00239 -0.04157 0.03170 -0.00986 1.97043 A58 2.17081 -0.00197 0.02610 -0.02540 0.00070 2.17151 D1 -1.12035 -0.00105 -0.03064 -0.04145 -0.07202 -1.19237 D2 1.81675 -0.00090 -0.09264 -0.01100 -0.10364 1.71311 D3 0.96411 -0.00135 -0.04060 -0.03719 -0.07787 0.88624 D4 -2.38198 -0.00120 -0.10261 -0.00673 -0.10949 -2.49147 D5 3.04694 0.00153 -0.02543 0.00640 -0.01889 3.02806 D6 -0.29915 0.00168 -0.08744 0.03686 -0.05051 -0.34965 D7 1.13906 0.00109 0.03711 0.04522 0.08236 1.22142 D8 -1.84402 0.00122 0.08635 0.01634 0.10254 -1.74149 D9 -0.94355 0.00131 0.04763 0.03944 0.08725 -0.85630 D10 2.35655 0.00144 0.09687 0.01057 0.10743 2.46398 D11 -3.02939 -0.00145 0.03214 -0.00363 0.02843 -3.00096 D12 0.27071 -0.00133 0.08138 -0.03250 0.04861 0.31932 D13 -3.12416 0.00023 0.00214 -0.03141 -0.02728 3.13175 D14 0.22910 -0.00163 0.06491 -0.03013 0.03455 0.26365 D15 1.59585 0.00025 0.03005 -0.03520 -0.00616 1.58969 D16 -0.20328 0.00042 -0.06485 0.00198 -0.06098 -0.26426 D17 -3.13320 -0.00143 -0.00207 0.00326 0.00084 -3.13236 D18 -1.76646 0.00045 -0.03693 -0.00182 -0.03987 -1.80632 D19 -1.18229 -0.00267 0.07517 0.01845 0.09188 -1.09041 D20 1.71500 -0.00036 0.00155 0.01881 0.01980 1.73480 D21 -0.01560 0.00008 0.00774 -0.00045 0.00686 -0.00873 D22 -0.04761 0.00052 -0.01054 0.00798 -0.00262 -0.05023 D23 2.98914 0.00175 -0.04569 -0.00271 -0.04845 2.94068 D24 1.06936 0.00356 -0.06035 -0.02281 -0.08329 0.98607 D25 1.61991 0.00176 -0.08312 -0.03017 -0.11137 1.50854 D26 -2.98001 -0.00136 0.05365 0.00698 0.06082 -2.91920 D27 0.05674 -0.00014 0.01850 -0.00371 0.01498 0.07172 D28 -1.86304 0.00167 0.00384 -0.02381 -0.01986 -1.88290 D29 -1.31249 -0.00013 -0.01893 -0.03117 -0.04794 -1.36043 D30 -1.10074 -0.00304 0.05326 0.03338 0.08600 -1.01474 D31 1.93601 -0.00181 0.01811 0.02270 0.04017 1.97618 D32 0.01624 0.00000 0.00345 0.00260 0.00533 0.02156 D33 0.56678 -0.00180 -0.01932 -0.00476 -0.02275 0.54403 D34 2.16468 0.00062 -0.03250 -0.00002 -0.03397 2.13071 D35 -1.98104 0.00017 -0.02018 -0.01041 -0.03196 -2.01301 D36 0.22562 0.00000 0.01115 -0.02232 -0.01249 0.21313 D37 0.02627 -0.00006 -0.01085 0.00135 -0.01055 0.01572 D38 2.16373 -0.00051 0.00147 -0.00904 -0.00854 2.15519 D39 -1.91279 -0.00067 0.03280 -0.02096 0.01093 -1.90187 D40 -2.16643 0.00045 -0.01928 0.00564 -0.01326 -2.17969 D41 -0.02897 0.00000 -0.00695 -0.00474 -0.01124 -0.04022 D42 2.17769 -0.00016 0.02437 -0.01666 0.00822 2.18591 D43 0.02469 -0.00002 -0.01074 0.00103 -0.01020 0.01448 D44 -2.00603 -0.00081 0.01820 -0.01514 0.00290 -2.00313 D45 2.17623 -0.00071 0.00523 -0.01154 -0.00689 2.16934 D46 -0.15426 0.00081 -0.04850 0.01751 -0.03068 -0.18494 D47 3.09739 -0.00059 -0.01181 0.02817 0.01612 3.11351 D48 -1.55271 -0.00131 -0.03918 0.02921 -0.00717 -1.55989 D49 -2.01915 0.00062 -0.02842 0.03826 0.00759 -2.01157 D50 -3.12508 0.00093 0.00463 -0.01396 -0.00918 -3.13426 D51 0.12656 -0.00047 0.04133 -0.00330 0.03763 0.16419 D52 1.75964 -0.00119 0.01396 -0.00227 0.01433 1.77398 D53 1.29321 0.00074 0.02471 0.00678 0.02909 1.32230 D54 -0.02957 0.00000 -0.00716 -0.00476 -0.01150 -0.04107 D55 -2.25272 -0.00017 -0.03559 0.00204 -0.03330 -2.28602 D56 1.90029 0.00028 -0.00240 0.01059 0.00849 1.90878 D57 -0.32286 0.00010 -0.03084 0.01739 -0.01330 -0.33616 D58 -2.21485 -0.00015 -0.01314 -0.00614 -0.01864 -2.23349 D59 1.84518 -0.00033 -0.04157 0.00067 -0.04044 1.80475 D60 0.89785 0.00027 -0.02731 0.00730 -0.02024 0.87761 D61 3.08235 -0.00047 -0.01164 -0.00314 -0.01500 3.06735 D62 2.79982 0.00189 -0.04830 0.00734 -0.03890 2.76092 D63 -1.29887 0.00116 -0.03262 -0.00310 -0.03365 -1.33252 D64 -0.01092 0.00003 0.00578 -0.00030 0.00492 -0.00601 D65 -1.44479 0.00110 -0.00907 0.00253 -0.00739 -1.45219 D66 1.94158 0.00131 0.06206 0.00925 0.06788 2.00947 D67 1.42615 -0.00050 0.01081 -0.00782 0.00376 1.42991 D68 -0.00772 0.00057 -0.00404 -0.00499 -0.00855 -0.01627 D69 -2.90453 0.00078 0.06709 0.00173 0.06673 -2.83780 D70 -1.76445 -0.00058 0.00254 0.00633 0.00961 -1.75484 D71 3.08487 0.00049 -0.01231 0.00916 -0.00270 3.08217 D72 0.18806 0.00070 0.05881 0.01588 0.07258 0.26064 D73 1.50353 0.00088 -0.01851 0.00840 -0.01086 1.49267 D74 -1.63104 0.00064 -0.02279 0.00065 -0.02243 -1.65347 D75 -0.02600 -0.00048 -0.00310 0.00676 0.00325 -0.02276 D76 3.12261 -0.00072 -0.00738 -0.00099 -0.00832 3.11428 D77 -3.11950 -0.00037 0.00488 -0.00682 -0.00241 -3.12191 D78 0.02911 -0.00060 0.00060 -0.01457 -0.01398 0.01513 D79 0.01752 -0.00006 0.00378 0.00246 0.00539 0.02290 D80 -1.28070 0.00095 -0.01728 0.00142 -0.01587 -1.29657 D81 2.07944 0.00100 0.05350 0.00755 0.06325 2.14269 D82 1.34926 -0.00097 0.03357 -0.00162 0.03142 1.38068 D83 0.05104 0.00005 0.01251 -0.00266 0.01016 0.06120 D84 -2.87200 0.00010 0.08329 0.00347 0.08928 -2.78272 D85 -2.06025 -0.00108 -0.04911 -0.00426 -0.05644 -2.11669 D86 2.92471 -0.00007 -0.07017 -0.00530 -0.07769 2.84702 D87 0.00167 -0.00002 0.00061 0.00083 0.00143 0.00310 D88 1.51199 -0.00115 -0.00060 0.00203 0.00236 1.51435 D89 -0.06086 -0.00071 -0.01263 0.00780 -0.00505 -0.06592 D90 -3.10895 -0.00064 0.00675 -0.01090 -0.00439 -3.11334 D91 -1.83077 -0.00124 -0.06259 -0.00581 -0.06529 -1.89607 D92 2.87956 -0.00080 -0.07462 -0.00004 -0.07271 2.80685 D93 -0.16852 -0.00073 -0.05524 -0.01874 -0.07205 -0.24057 D94 -1.20368 -0.00126 0.00065 -0.01094 -0.00899 -1.21268 D95 1.94459 -0.00116 0.00458 -0.00575 -0.00030 1.94429 D96 -1.61641 -0.00041 0.01668 -0.00294 0.01344 -1.60297 D97 1.53186 -0.00031 0.02061 0.00224 0.02214 1.55400 D98 0.02749 0.00085 0.00546 -0.00589 -0.00020 0.02729 D99 -3.10742 0.00095 0.00939 -0.00070 0.00849 -3.09894 D100 3.07768 0.00071 -0.01306 0.01171 -0.00078 3.07690 D101 -0.05723 0.00081 -0.00913 0.01689 0.00792 -0.04932 D102 0.01440 -0.00017 0.00188 -0.00099 0.00088 0.01528 D103 -3.13499 0.00011 0.00609 0.00787 0.01376 -3.12123 D104 -3.13462 -0.00027 -0.00250 -0.00652 -0.00887 3.13970 D105 -0.00082 0.00002 0.00170 0.00234 0.00401 0.00319 Item Value Threshold Converged? Maximum Force 0.009609 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.271560 0.001800 NO RMS Displacement 0.047352 0.001200 NO Predicted change in Energy=-6.748361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021408 -0.019536 0.028000 2 1 0 0.004110 -0.021546 1.130042 3 1 0 1.093482 -0.041143 -0.242475 4 6 0 -0.797081 -1.166681 -0.543811 5 1 0 -0.487337 -2.193209 -0.432454 6 6 0 -2.042209 -0.696137 -0.898693 7 1 0 -2.817296 -1.288426 -1.334778 8 6 0 -0.742089 1.161379 -0.541034 9 1 0 -0.375615 2.171574 -0.451244 10 6 0 -1.993747 0.751697 -0.935240 11 1 0 -2.769337 1.362170 -1.351598 12 6 0 -1.043528 -1.577515 -3.324386 13 6 0 -0.052680 -0.738270 -2.569231 14 6 0 -0.082367 0.625969 -2.612073 15 6 0 -1.153382 1.374136 -3.353748 16 6 0 -2.130960 0.516393 -4.113648 17 6 0 -2.075688 -0.811003 -4.106920 18 1 0 0.831794 -1.308141 -2.278381 19 1 0 0.774328 1.252842 -2.362302 20 1 0 -2.864519 1.100703 -4.670878 21 1 0 -2.756618 -1.459467 -4.660530 22 8 0 -1.187733 2.583028 -3.431822 23 8 0 -1.000015 -2.790329 -3.349494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102179 0.000000 3 H 1.105878 1.752404 0.000000 4 C 1.520800 2.180602 2.220781 0.000000 5 H 2.279406 2.720116 2.677026 1.078007 0.000000 6 C 2.361157 2.959436 3.269893 1.377570 2.208219 7 H 3.394921 3.954827 4.247708 2.172952 2.657354 8 C 1.517000 2.179133 2.214614 2.328712 3.365999 9 H 2.277777 2.730281 2.664197 3.366029 4.366253 10 C 2.362939 2.975689 3.261824 2.294647 3.345824 11 H 3.405975 3.970544 4.256855 3.307175 4.323548 12 C 3.847061 4.833271 4.052829 2.821545 3.008604 13 C 2.695863 3.768493 2.685789 2.199999 2.621372 14 C 2.719822 3.798707 2.728122 2.828802 3.586433 15 C 3.841703 4.836537 4.090408 3.805057 4.658705 16 C 4.698208 5.687195 5.068910 4.166019 4.857430 17 C 4.703381 5.689865 5.056704 3.802248 4.234979 18 H 2.763443 3.736005 2.412193 2.383689 2.435344 19 H 2.810584 3.796547 2.503981 3.410327 4.146249 20 H 5.626985 6.568039 6.048167 5.142763 5.870697 21 H 5.636767 6.574189 6.029438 4.568685 4.854342 22 O 4.495078 5.386548 4.718278 4.749056 5.683238 23 O 4.486431 5.361032 4.646968 3.247964 3.021343 6 7 8 9 10 6 C 0.000000 7 H 1.068520 0.000000 8 C 2.295343 3.307274 0.000000 9 H 3.346866 4.325973 1.078360 0.000000 10 C 1.449106 2.236061 1.374730 2.206502 0.000000 11 H 2.229454 2.651083 2.192502 2.682476 1.071248 12 C 2.767341 2.681112 3.916561 4.770400 3.469317 13 C 2.598211 3.077280 2.863133 3.613495 2.942392 14 C 2.919695 3.574385 2.238548 2.672839 2.545771 15 C 3.332168 3.732839 2.850577 3.108916 2.634924 16 C 3.437156 3.383866 3.886970 4.385666 3.190058 17 C 3.210457 2.909069 4.287694 5.014975 3.536707 18 H 3.246226 3.769168 3.404998 4.111530 3.745750 19 H 3.724722 4.518142 2.371688 2.412173 3.154344 20 H 4.258428 4.103624 4.643705 5.014650 3.851628 21 H 3.904417 3.330700 5.281799 6.047456 4.398750 22 O 4.230815 4.694808 3.252128 3.116516 3.199429 23 O 3.387954 3.101177 4.854891 5.780156 4.400235 11 12 13 14 15 11 H 0.000000 12 C 3.938535 0.000000 13 C 3.643447 1.502122 0.000000 14 C 3.057875 2.507302 1.365234 0.000000 15 C 2.572947 2.953841 2.507842 1.502302 0.000000 16 C 2.958342 2.487949 2.877264 2.542336 1.506263 17 C 3.577098 1.505076 2.542113 2.876245 2.488524 18 H 4.577951 2.164145 1.091623 2.165138 3.505988 19 H 3.686602 3.498732 2.165938 1.090541 2.171116 20 H 3.330922 3.507407 3.962976 3.493483 2.176599 21 H 4.348658 2.175751 3.493557 3.961924 3.508184 22 O 2.884319 4.164427 3.614336 2.392468 1.211897 23 O 4.936125 1.213854 2.391067 3.613441 4.167290 16 17 18 19 20 16 C 0.000000 17 C 1.328563 0.000000 18 H 3.933833 3.470469 0.000000 19 H 3.471349 3.927561 2.563002 0.000000 20 H 1.090886 2.143577 5.018895 4.312061 0.000000 21 H 2.143490 1.091172 4.309784 5.010594 2.562464 22 O 2.371823 3.572628 4.533223 2.600567 2.558155 23 O 3.577342 2.376656 2.588375 4.524386 4.512489 21 22 23 21 H 0.000000 22 O 4.506982 0.000000 23 O 2.564305 5.377265 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.465968 0.480752 0.423626 2 1 0 3.500366 0.683756 0.101739 3 1 0 2.490117 0.548073 1.527189 4 6 0 1.479255 1.425345 -0.244934 5 1 0 1.459590 2.478368 -0.015032 6 6 0 0.909896 0.788130 -1.325437 7 1 0 0.174356 1.218418 -1.970084 8 6 0 1.965026 -0.848119 -0.109712 9 1 0 2.349991 -1.787694 0.253414 10 6 0 1.179675 -0.631510 -1.217046 11 1 0 0.704706 -1.375001 -1.824662 12 6 0 -1.291098 1.294314 0.273807 13 6 0 -0.147848 0.700238 1.046093 14 6 0 0.078495 -0.645719 1.078200 15 6 0 -0.753725 -1.610223 0.281924 16 6 0 -1.901663 -0.997725 -0.476965 17 6 0 -2.147882 0.307818 -0.473186 18 1 0 0.245724 1.390653 1.794471 19 1 0 0.666863 -1.136811 1.854043 20 1 0 -2.503640 -1.737742 -1.006144 21 1 0 -2.980664 0.779912 -0.996882 22 8 0 -0.593112 -2.811008 0.313759 23 8 0 -1.547390 2.480791 0.279207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0874768 1.0467305 0.6708413 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.7449330800 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.001687 0.013142 -0.002671 Ang= -1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.504979174026E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0012 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 0.002627610 -0.000331683 -0.004040367 2 1 -0.001830227 -0.000034041 0.003223252 3 1 -0.001879122 0.000007083 0.000547718 4 6 -0.004835782 -0.004496817 0.021101346 5 1 -0.000384790 0.000104826 -0.000266337 6 6 0.003694092 0.003135714 -0.005011788 7 1 -0.008406213 -0.001141474 0.004605694 8 6 -0.003010349 0.006705192 0.016016688 9 1 -0.000546049 -0.000331666 -0.000238949 10 6 -0.005722173 -0.005948173 0.006549354 11 1 -0.004915422 0.002372398 0.003641589 12 6 0.002486411 0.005938437 -0.000527228 13 6 0.007585166 -0.003884592 -0.024632759 14 6 0.006097051 0.002944257 -0.022090872 15 6 0.007330641 -0.008998149 -0.007020803 16 6 0.000682149 0.008498331 0.002267842 17 6 0.001551370 -0.008961220 0.001711493 18 1 0.002297421 0.002216080 0.002056000 19 1 0.002186247 -0.001680954 0.001875785 20 1 -0.002111302 -0.001649522 -0.001571026 21 1 -0.002199939 0.001502835 -0.001556045 22 8 -0.000467792 -0.000719611 0.002428719 23 8 -0.000228999 0.004752749 0.000930694 ------------------------------------------------------------------- Cartesian Forces: Max 0.024632759 RMS 0.006386316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014268386 RMS 0.002123772 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.88D-03 DEPred=-6.75D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 2.4000D+00 2.4526D+00 Trust test= 1.32D+00 RLast= 8.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00991 0.01244 0.01566 0.01800 0.02072 Eigenvalues --- 0.02155 0.02159 0.02475 0.02971 0.03213 Eigenvalues --- 0.03490 0.03684 0.03864 0.04138 0.04475 Eigenvalues --- 0.04743 0.05166 0.05599 0.05630 0.06367 Eigenvalues --- 0.07237 0.07258 0.07835 0.08135 0.08942 Eigenvalues --- 0.09150 0.09494 0.11784 0.13690 0.14550 Eigenvalues --- 0.15029 0.15370 0.15998 0.16067 0.16438 Eigenvalues --- 0.17138 0.19550 0.20345 0.26675 0.29430 Eigenvalues --- 0.29745 0.31698 0.31814 0.31956 0.32532 Eigenvalues --- 0.33647 0.33717 0.33719 0.33734 0.34320 Eigenvalues --- 0.35087 0.35105 0.38070 0.39100 0.41183 Eigenvalues --- 0.43739 0.44524 0.45753 0.47020 0.52312 Eigenvalues --- 0.869231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.33597893D-03 EMin= 9.91373396D-03 Quartic linear search produced a step of 0.57016. Iteration 1 RMS(Cart)= 0.03092308 RMS(Int)= 0.00652719 Iteration 2 RMS(Cart)= 0.00622203 RMS(Int)= 0.00052560 Iteration 3 RMS(Cart)= 0.00002268 RMS(Int)= 0.00052510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052510 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00001408 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00001508 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001548 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08282 0.00325 0.00315 0.01244 0.01559 2.09841 R2 2.08981 -0.00196 -0.00008 -0.00989 -0.00997 2.07984 R3 2.87390 -0.00029 0.00334 -0.00551 -0.00297 2.87093 R4 2.86671 0.00027 0.00136 -0.00327 -0.00262 2.86409 R5 2.03714 -0.00024 -0.00015 -0.00172 -0.00187 2.03527 R6 2.60323 0.00146 0.01400 -0.00101 0.01328 2.61651 R7 4.15740 0.01427 0.00000 0.00000 0.00000 4.15740 R8 2.01921 0.00303 -0.00656 0.01066 0.00449 2.02370 R9 2.73841 -0.00181 -0.01339 -0.00978 -0.02252 2.71589 R10 4.90991 0.00705 0.14170 0.02148 0.16349 5.07340 R11 5.06657 0.00359 0.20168 0.05955 0.26117 5.32774 R12 2.03780 -0.00052 -0.00013 -0.00279 -0.00292 2.03489 R13 2.59786 0.00171 0.01189 -0.00180 0.01041 2.60827 R14 4.23024 0.01297 0.00000 0.00000 0.00000 4.23024 R15 2.02436 0.00178 -0.00607 0.00996 0.00390 2.02826 R16 4.81081 0.00756 0.13522 0.04208 0.17815 4.98896 R17 4.97928 0.00374 0.14703 0.03983 0.18787 5.16715 R18 4.86217 0.00430 0.19562 0.09898 0.29397 5.15613 R19 2.83860 -0.00349 -0.00191 -0.00880 -0.01111 2.82749 R20 2.84418 -0.00264 -0.00118 -0.00601 -0.00761 2.83658 R21 2.29385 -0.00478 0.00308 -0.01037 -0.00729 2.28657 R22 2.57992 -0.00008 0.00974 -0.00685 0.00360 2.58352 R23 2.06287 0.00125 0.00634 0.00051 0.00685 2.06971 R24 2.83894 -0.00350 -0.00121 -0.01003 -0.01239 2.82656 R25 2.06082 0.00118 0.00588 0.00031 0.00618 2.06701 R26 2.84643 -0.00156 -0.00004 -0.00460 -0.00464 2.84179 R27 2.29015 -0.00086 -0.00172 0.00573 0.00401 2.29417 R28 2.51062 0.00237 -0.00300 0.00990 0.00652 2.51714 R29 2.06148 0.00134 0.00326 0.00318 0.00644 2.06792 R30 2.06202 0.00127 0.00350 0.00277 0.00627 2.06828 A1 1.83354 0.00075 -0.00252 0.01015 0.00813 1.84167 A2 1.94564 -0.00102 -0.01962 -0.00412 -0.02396 1.92168 A3 1.94828 -0.00110 -0.01903 -0.00359 -0.02273 1.92554 A4 1.99879 0.00002 0.01990 0.00000 0.01978 2.01857 A5 1.99476 0.00022 0.01995 0.00110 0.02080 2.01556 A6 1.74699 0.00098 0.00100 -0.00474 -0.00580 1.74119 A7 2.12328 0.00064 0.00263 0.00235 0.00424 2.12752 A8 1.90251 -0.00079 -0.00736 -0.00642 -0.01424 1.88827 A9 2.22885 0.00006 0.00060 -0.00498 -0.00513 2.22372 A10 2.17906 0.00034 -0.00700 0.01046 0.00413 2.18319 A11 1.89394 0.00061 -0.00114 -0.00083 -0.00281 1.89113 A12 1.00982 0.00318 -0.04636 -0.00700 -0.05327 0.95654 A13 2.17461 -0.00022 -0.00013 -0.00119 -0.00225 2.17236 A14 1.85882 -0.00046 0.01257 0.02721 0.03982 1.89864 A15 1.54517 0.00011 -0.00153 0.00644 0.00502 1.55019 A16 1.45325 -0.00108 -0.01593 -0.03059 -0.04593 1.40732 A17 2.12583 0.00084 0.00462 0.00415 0.00806 2.13389 A18 1.91114 -0.00105 -0.00930 -0.00724 -0.01675 1.89439 A19 2.22997 0.00009 0.00266 -0.00419 -0.00215 2.22782 A20 1.89754 0.00045 0.00542 -0.00081 0.00304 1.90059 A21 2.15911 0.00034 -0.00126 0.00788 0.00637 2.16548 A22 1.56317 0.00030 0.00747 -0.00559 0.00125 1.56442 A23 1.84402 -0.00093 -0.00283 -0.01100 -0.01360 1.83041 A24 2.21532 -0.00055 -0.00743 -0.00563 -0.01195 2.20337 A25 1.07015 0.00250 -0.04460 -0.01363 -0.05816 1.01199 A26 1.47306 0.00177 -0.05718 -0.01721 -0.07354 1.39952 A27 1.89202 -0.00116 0.01211 0.02243 0.03475 1.92677 A28 1.57389 0.00253 -0.00975 0.00944 -0.00086 1.57303 A29 1.44770 -0.00083 0.00327 -0.00205 0.00142 1.44913 A30 1.71813 -0.00117 0.00277 -0.01037 -0.00746 1.71066 A31 2.01441 0.00277 -0.00855 0.01741 0.00896 2.02337 A32 2.14716 -0.00144 0.00331 -0.01054 -0.00733 2.13984 A33 2.12078 -0.00134 0.00538 -0.00662 -0.00130 2.11949 A34 1.39711 -0.00099 0.01324 -0.00622 0.00688 1.40399 A35 1.55812 0.00009 -0.00070 0.00110 0.00044 1.55855 A36 2.04607 0.00030 0.02814 -0.00438 0.02394 2.07001 A37 2.12725 -0.00046 0.00269 -0.00490 -0.00224 2.12502 A38 1.95707 0.00184 -0.01584 0.03228 0.01520 1.97227 A39 2.15034 -0.00118 0.00144 -0.02349 -0.02280 2.12754 A40 1.61582 -0.00050 -0.00547 -0.00187 -0.00687 1.60895 A41 1.99387 0.00066 0.02798 -0.00172 0.02644 2.02030 A42 2.12780 -0.00131 0.00426 -0.00796 -0.00397 2.12383 A43 2.15333 -0.00086 0.00397 -0.02017 -0.01688 2.13645 A44 1.96800 0.00225 -0.01694 0.02923 0.01140 1.97941 A45 1.69265 -0.00032 -0.00261 -0.00731 -0.00937 1.68328 A46 1.86057 -0.00130 -0.00398 -0.01282 -0.01660 1.84397 A47 1.63210 0.00189 -0.01099 0.00035 -0.01046 1.62164 A48 1.55311 -0.00077 0.00929 -0.00803 0.00098 1.55409 A49 1.60777 -0.00135 0.00224 -0.01248 -0.01044 1.59733 A50 2.01325 0.00240 -0.01057 0.01825 0.00779 2.02104 A51 2.15171 -0.00153 0.00542 -0.01106 -0.00535 2.14636 A52 2.11431 -0.00084 0.00510 -0.00520 -0.00073 2.11357 A53 2.14052 -0.00123 0.00677 -0.01014 -0.00317 2.13735 A54 1.97046 0.00351 -0.00655 0.02472 0.01805 1.98850 A55 2.17210 -0.00228 -0.00027 -0.01457 -0.01495 2.15715 A56 2.14123 -0.00218 0.00523 -0.01181 -0.00681 2.13442 A57 1.97043 0.00399 -0.00562 0.02559 0.02004 1.99048 A58 2.17151 -0.00181 0.00040 -0.01379 -0.01330 2.15821 D1 -1.19237 -0.00023 -0.04106 -0.01501 -0.05584 -1.24821 D2 1.71311 -0.00059 -0.05909 -0.05255 -0.11155 1.60156 D3 0.88624 0.00001 -0.04440 -0.00482 -0.04938 0.83686 D4 -2.49147 -0.00034 -0.06243 -0.04236 -0.10509 -2.59656 D5 3.02806 0.00093 -0.01077 -0.00660 -0.01759 3.01047 D6 -0.34965 0.00057 -0.02880 -0.04415 -0.07330 -0.42295 D7 1.22142 0.00025 0.04696 0.01968 0.06633 1.28774 D8 -1.74149 0.00091 0.05846 0.05991 0.11821 -1.62327 D9 -0.85630 -0.00007 0.04975 0.00832 0.05813 -0.79817 D10 2.46398 0.00058 0.06125 0.04856 0.11002 2.57400 D11 -3.00096 -0.00084 0.01621 0.01087 0.02710 -2.97386 D12 0.31932 -0.00019 0.02772 0.05111 0.07899 0.39831 D13 3.13175 0.00191 -0.01555 0.05436 0.03897 -3.11246 D14 0.26365 -0.00079 0.01970 0.02321 0.04297 0.30662 D15 1.58969 0.00050 -0.00351 0.02858 0.02414 1.61383 D16 -0.26426 0.00162 -0.03477 0.01516 -0.01919 -0.28345 D17 -3.13236 -0.00109 0.00048 -0.01598 -0.01518 3.13564 D18 -1.80632 0.00021 -0.02273 -0.01062 -0.03401 -1.84033 D19 -1.09041 -0.00361 0.05238 -0.01492 0.03736 -1.05305 D20 1.73480 -0.00033 0.01129 0.02160 0.03289 1.76769 D21 -0.00873 -0.00003 0.00391 -0.00664 -0.00295 -0.01168 D22 -0.05023 0.00059 -0.00149 0.01090 0.00948 -0.04075 D23 2.94068 0.00219 -0.02763 0.01981 -0.00782 2.93287 D24 0.98607 0.00331 -0.04749 -0.00583 -0.05351 0.93256 D25 1.50854 0.00233 -0.06350 -0.01180 -0.07412 1.43442 D26 -2.91920 -0.00221 0.03467 -0.02241 0.01221 -2.90698 D27 0.07172 -0.00062 0.00854 -0.01349 -0.00508 0.06664 D28 -1.88290 0.00050 -0.01132 -0.03914 -0.05078 -1.93368 D29 -1.36043 -0.00047 -0.02733 -0.04511 -0.07138 -1.43181 D30 -1.01474 -0.00275 0.04903 0.01554 0.06456 -0.95017 D31 1.97618 -0.00116 0.02290 0.02446 0.04727 2.02345 D32 0.02156 -0.00004 0.00304 -0.00119 0.00157 0.02314 D33 0.54403 -0.00101 -0.01297 -0.00716 -0.01903 0.52500 D34 2.13071 0.00064 -0.01937 0.00964 -0.01069 2.12002 D35 -2.01301 0.00027 -0.01822 0.00518 -0.01393 -2.02693 D36 0.21313 -0.00095 -0.00712 -0.02365 -0.03169 0.18143 D37 0.01572 0.00008 -0.00602 0.01215 0.00631 0.02203 D38 2.15519 -0.00028 -0.00487 0.00768 0.00308 2.15827 D39 -1.90187 -0.00151 0.00623 -0.02115 -0.01469 -1.91655 D40 -2.17969 0.00037 -0.00756 0.00622 -0.00124 -2.18093 D41 -0.04022 0.00000 -0.00641 0.00176 -0.00447 -0.04469 D42 2.18591 -0.00122 0.00469 -0.02708 -0.02224 2.16368 D43 0.01448 0.00009 -0.00582 0.01101 0.00537 0.01985 D44 -2.00313 -0.00241 0.00165 -0.00540 -0.00371 -2.00684 D45 2.16934 -0.00104 -0.00393 0.00094 -0.00295 2.16638 D46 -0.18494 -0.00011 -0.01749 -0.04050 -0.05806 -0.24300 D47 3.11351 -0.00187 0.00919 -0.05128 -0.04236 3.07115 D48 -1.55989 -0.00134 -0.00409 -0.02796 -0.03007 -1.58996 D49 -2.01157 0.00030 0.00433 -0.02330 -0.02011 -2.03167 D50 -3.13426 0.00050 -0.00523 0.00174 -0.00378 -3.13804 D51 0.16419 -0.00126 0.02145 -0.00905 0.01193 0.17611 D52 1.77398 -0.00072 0.00817 0.01428 0.02421 1.79819 D53 1.32230 0.00091 0.01659 0.01894 0.03417 1.35647 D54 -0.04107 0.00001 -0.00656 0.00197 -0.00439 -0.04547 D55 -2.28602 0.00105 -0.01898 0.02750 0.00872 -2.27729 D56 1.90878 -0.00021 0.00484 0.00742 0.01277 1.92155 D57 -0.33616 0.00083 -0.00758 0.03295 0.02589 -0.31027 D58 -2.23349 -0.00022 -0.01063 -0.00940 -0.02049 -2.25398 D59 1.80475 0.00082 -0.02306 0.01612 -0.00737 1.79738 D60 0.87761 0.00176 -0.01154 0.02108 0.00903 0.88664 D61 3.06735 0.00021 -0.00855 0.00736 -0.00163 3.06572 D62 2.76092 0.00271 -0.02218 0.01585 -0.00496 2.75595 D63 -1.33252 0.00116 -0.01919 0.00213 -0.01562 -1.34814 D64 -0.00601 -0.00004 0.00280 -0.00455 -0.00192 -0.00792 D65 -1.45219 0.00038 -0.00422 -0.00310 -0.00744 -1.45963 D66 2.00947 -0.00008 0.03870 -0.01158 0.02683 2.03629 D67 1.42991 0.00008 0.00215 -0.00338 -0.00131 1.42860 D68 -0.01627 0.00050 -0.00487 -0.00192 -0.00684 -0.02311 D69 -2.83780 0.00004 0.03805 -0.01040 0.02743 -2.81037 D70 -1.75484 -0.00014 0.00548 0.00290 0.00841 -1.74642 D71 3.08217 0.00028 -0.00154 0.00436 0.00289 3.08505 D72 0.26064 -0.00018 0.04138 -0.00412 0.03716 0.29779 D73 1.49267 0.00178 -0.00619 0.01524 0.00858 1.50125 D74 -1.65347 0.00140 -0.01279 0.01300 -0.00015 -1.65363 D75 -0.02276 -0.00024 0.00185 0.00830 0.01019 -0.01256 D76 3.11428 -0.00062 -0.00475 0.00606 0.00146 3.11574 D77 -3.12191 -0.00001 -0.00137 0.00225 0.00076 -3.12115 D78 0.01513 -0.00039 -0.00797 0.00001 -0.00797 0.00716 D79 0.02290 -0.00005 0.00307 -0.00128 0.00143 0.02434 D80 -1.29657 0.00071 -0.00905 -0.00466 -0.01358 -1.31014 D81 2.14269 0.00000 0.03607 -0.01417 0.02204 2.16474 D82 1.38068 -0.00110 0.01791 -0.00724 0.01019 1.39087 D83 0.06120 -0.00033 0.00579 -0.01062 -0.00482 0.05639 D84 -2.78272 -0.00105 0.05090 -0.02012 0.03080 -2.75192 D85 -2.11669 -0.00002 -0.03218 0.01286 -0.01971 -2.13641 D86 2.84702 0.00074 -0.04430 0.00948 -0.03472 2.81230 D87 0.00310 0.00003 0.00081 -0.00002 0.00090 0.00400 D88 1.51435 0.00003 0.00135 0.00812 0.00945 1.52380 D89 -0.06592 -0.00017 -0.00288 0.01565 0.01290 -0.05302 D90 -3.11334 -0.00052 -0.00250 -0.00794 -0.01052 -3.12385 D91 -1.89607 0.00025 -0.03723 0.00961 -0.02744 -1.92351 D92 2.80685 0.00005 -0.04146 0.01715 -0.02399 2.78286 D93 -0.24057 -0.00030 -0.04108 -0.00645 -0.04741 -0.28797 D94 -1.21268 -0.00144 -0.00513 -0.01003 -0.01441 -1.22709 D95 1.94429 -0.00121 -0.00017 -0.01031 -0.00986 1.93442 D96 -1.60297 -0.00131 0.00766 -0.00625 0.00136 -1.60161 D97 1.55400 -0.00107 0.01262 -0.00652 0.00591 1.55990 D98 0.02729 0.00044 -0.00012 -0.00947 -0.00970 0.01759 D99 -3.09894 0.00068 0.00484 -0.00975 -0.00515 -3.10408 D100 3.07690 0.00074 -0.00044 0.01319 0.01296 3.08986 D101 -0.04932 0.00098 0.00451 0.01291 0.01751 -0.03181 D102 0.01528 -0.00021 0.00050 -0.00220 -0.00166 0.01362 D103 -3.12123 0.00020 0.00784 0.00019 0.00783 -3.11340 D104 3.13970 -0.00042 -0.00506 -0.00154 -0.00635 3.13335 D105 0.00319 -0.00001 0.00229 0.00086 0.00314 0.00633 Item Value Threshold Converged? Maximum Force 0.004776 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.219370 0.001800 NO RMS Displacement 0.034264 0.001200 NO Predicted change in Energy=-2.676419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015547 -0.021864 0.012736 2 1 0 -0.059408 -0.024131 1.120629 3 1 0 1.093219 -0.044905 -0.209563 4 6 0 -0.800468 -1.164093 -0.568207 5 1 0 -0.490523 -2.191104 -0.472563 6 6 0 -2.073110 -0.691397 -0.840328 7 1 0 -2.877072 -1.279303 -1.233816 8 6 0 -0.744180 1.156007 -0.563909 9 1 0 -0.375603 2.165631 -0.498002 10 6 0 -2.025963 0.744735 -0.868780 11 1 0 -2.821168 1.365338 -1.235513 12 6 0 -1.022961 -1.570964 -3.337564 13 6 0 -0.033615 -0.737569 -2.585635 14 6 0 -0.062603 0.628547 -2.629904 15 6 0 -1.127992 1.368053 -3.375117 16 6 0 -2.114280 0.515492 -4.124660 17 6 0 -2.062017 -0.815450 -4.113912 18 1 0 0.873913 -1.288795 -2.317109 19 1 0 0.815043 1.241164 -2.404378 20 1 0 -2.857266 1.087754 -4.688548 21 1 0 -2.753518 -1.454173 -4.672271 22 8 0 -1.166101 2.579471 -3.444815 23 8 0 -0.976956 -2.779954 -3.355470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110428 0.000000 3 H 1.100602 1.760225 0.000000 4 C 1.519230 2.168144 2.228735 0.000000 5 H 2.279742 2.723948 2.680220 1.077018 0.000000 6 C 2.353397 2.888874 3.292637 1.384597 2.211098 7 H 3.391502 3.880476 4.282061 2.183710 2.665802 8 C 1.515613 2.167788 2.223462 2.320786 3.357951 9 H 2.280128 2.741350 2.669664 3.357454 4.358325 10 C 2.352128 2.901076 3.284418 2.288188 3.336722 11 H 3.395498 3.887074 4.285299 3.305533 4.319986 12 C 3.834412 4.816286 4.073262 2.807915 2.979312 13 C 2.695585 3.774394 2.719422 2.200000 2.605111 14 C 2.722625 3.806901 2.765414 2.829946 3.575985 15 C 3.836287 4.826155 4.117154 3.794440 4.636678 16 C 4.684332 5.659218 5.092159 4.146742 4.827014 17 C 4.687779 5.660128 5.078701 3.779562 4.197790 18 H 2.787487 3.780014 2.457053 2.424410 2.465400 19 H 2.841984 3.845947 2.559017 3.430256 4.149322 20 H 5.620176 6.542999 6.078697 5.126250 5.841825 21 H 5.627479 6.546826 6.057985 4.554327 4.827190 22 O 4.485298 5.370922 4.739065 4.735276 5.661191 23 O 4.465079 5.335908 4.654337 3.226607 2.982367 6 7 8 9 10 6 C 0.000000 7 H 1.070897 0.000000 8 C 2.292458 3.305864 0.000000 9 H 3.340857 4.320455 1.076816 0.000000 10 C 1.437187 2.225840 1.380239 2.209098 0.000000 11 H 2.223943 2.645232 2.192887 2.676785 1.073309 12 C 2.848269 2.819316 3.899647 4.737544 3.530349 13 C 2.684729 3.194705 2.859704 3.592177 3.018985 14 C 2.997828 3.675620 2.238548 2.646810 2.640046 15 C 3.399961 3.827916 2.845200 3.078962 2.734338 16 C 3.499302 3.487136 3.868641 4.347253 3.265136 17 C 3.275953 3.028932 4.269176 4.980526 3.600883 18 H 3.350032 3.904293 3.415991 4.099207 3.826511 19 H 3.810836 4.621112 2.413660 2.430339 3.267388 20 H 4.311505 4.187902 4.634916 4.988101 3.924202 21 H 3.965926 3.445115 5.265844 6.015146 4.453210 22 O 4.278387 4.765089 3.240971 3.078938 3.277435 23 O 3.448125 3.219287 4.831023 5.743306 4.439310 11 12 13 14 15 11 H 0.000000 12 C 4.034109 0.000000 13 C 3.743728 1.496246 0.000000 14 C 3.177557 2.502182 1.367140 0.000000 15 C 2.728508 2.941132 2.500917 1.495749 0.000000 16 C 3.093396 2.482699 2.875401 2.540955 1.503809 17 C 3.690167 1.501051 2.540889 2.878378 2.487149 18 H 4.676312 2.172344 1.095246 2.156642 3.490823 19 H 3.821478 3.486712 2.160661 1.093812 2.175735 20 H 3.464363 3.501230 3.965735 3.501289 2.189534 21 H 4.445844 2.188586 3.502206 3.968627 3.505696 22 O 3.015689 4.154287 3.608805 2.384931 1.214020 23 O 5.007872 1.209998 2.377788 3.602828 4.150803 16 17 18 19 20 16 C 0.000000 17 C 1.332011 0.000000 18 H 3.930902 3.474513 0.000000 19 H 3.473746 3.928059 2.532148 0.000000 20 H 1.094295 2.141217 5.019303 4.327450 0.000000 21 H 2.141981 1.094488 4.328093 5.014261 2.544095 22 O 2.370916 3.574332 4.516289 2.607396 2.575292 23 O 3.570031 2.368938 2.593736 4.503913 4.502425 21 22 23 21 H 0.000000 22 O 4.505200 0.000000 23 O 2.578339 5.363506 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449389 0.433406 0.470824 2 1 0 3.485401 0.615390 0.115001 3 1 0 2.497841 0.505863 1.567970 4 6 0 1.487460 1.392273 -0.209857 5 1 0 1.466902 2.442421 0.028331 6 6 0 1.002613 0.779340 -1.352811 7 1 0 0.323388 1.225991 -2.049932 8 6 0 1.929242 -0.881991 -0.073476 9 1 0 2.266848 -1.833118 0.301907 10 6 0 1.249470 -0.632643 -1.248548 11 1 0 0.818662 -1.368177 -1.900765 12 6 0 -1.278111 1.309571 0.268852 13 6 0 -0.167301 0.696825 1.062196 14 6 0 0.033031 -0.655173 1.094443 15 6 0 -0.802662 -1.592847 0.282256 16 6 0 -1.913953 -0.960622 -0.509430 17 6 0 -2.134066 0.353076 -0.509359 18 1 0 0.210228 1.356802 1.850527 19 1 0 0.574929 -1.148318 1.906589 20 1 0 -2.528494 -1.677506 -1.062511 21 1 0 -2.951964 0.831093 -1.057490 22 8 0 -0.657041 -2.797855 0.306655 23 8 0 -1.504760 2.498138 0.274573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0794886 1.0345591 0.6715749 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.7512152557 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.001962 0.009578 0.009188 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.470067823898E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0011 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 0.002991514 -0.000273099 -0.002004319 2 1 -0.000202140 0.000039531 0.000779269 3 1 -0.000933615 -0.000009720 -0.000674283 4 6 -0.006796560 -0.005265535 0.019790586 5 1 -0.000067134 -0.000247315 -0.000806277 6 6 0.006330904 -0.002299012 -0.009597091 7 1 -0.006237127 -0.001283344 0.004908787 8 6 -0.004221432 0.006458927 0.015225414 9 1 -0.000222941 0.000091053 -0.000348630 10 6 -0.002654009 0.001097702 0.000140773 11 1 -0.003668468 0.001674725 0.003220719 12 6 0.000217318 0.007344414 0.001308206 13 6 0.008391153 -0.001939079 -0.018640227 14 6 0.006477796 0.002514294 -0.017101436 15 6 0.003049513 -0.002861444 -0.003832028 16 6 -0.000442930 0.004016474 0.000350252 17 6 -0.000312939 -0.002988067 -0.000427362 18 1 -0.000373916 0.001439230 0.002762523 19 1 -0.000145150 -0.001381039 0.002770171 20 1 -0.000267564 -0.001267102 0.000177250 21 1 -0.000427244 0.001364097 0.000330395 22 8 -0.000396673 -0.002801813 0.001539240 23 8 -0.000088357 -0.003423878 0.000128069 ------------------------------------------------------------------- Cartesian Forces: Max 0.019790586 RMS 0.005290410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010512161 RMS 0.001509981 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -3.49D-03 DEPred=-2.68D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 4.0363D+00 1.9096D+00 Trust test= 1.30D+00 RLast= 6.37D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.01189 0.01487 0.01812 0.02148 Eigenvalues --- 0.02155 0.02179 0.02474 0.02937 0.03193 Eigenvalues --- 0.03479 0.03685 0.03845 0.04078 0.04431 Eigenvalues --- 0.04621 0.05125 0.05520 0.05635 0.06388 Eigenvalues --- 0.07125 0.07394 0.07754 0.08004 0.08863 Eigenvalues --- 0.09080 0.09290 0.11804 0.13479 0.14547 Eigenvalues --- 0.14681 0.14969 0.15614 0.15996 0.16242 Eigenvalues --- 0.17052 0.19241 0.20260 0.26584 0.29024 Eigenvalues --- 0.30043 0.31703 0.31771 0.32035 0.32572 Eigenvalues --- 0.33714 0.33719 0.33737 0.34028 0.34451 Eigenvalues --- 0.35087 0.35111 0.38061 0.39166 0.42272 Eigenvalues --- 0.43996 0.44671 0.45902 0.46572 0.52184 Eigenvalues --- 0.871351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.09610106D-03 EMin= 7.95377327D-03 Quartic linear search produced a step of 0.39371. Iteration 1 RMS(Cart)= 0.02689623 RMS(Int)= 0.00163413 Iteration 2 RMS(Cart)= 0.00142479 RMS(Int)= 0.00031699 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00031699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031699 Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00001395 Iteration 2 RMS(Cart)= 0.00000934 RMS(Int)= 0.00001543 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00001649 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001690 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09841 0.00079 0.00614 0.00307 0.00921 2.10762 R2 2.07984 -0.00078 -0.00393 -0.00381 -0.00773 2.07211 R3 2.87093 0.00161 -0.00117 0.00529 0.00372 2.87464 R4 2.86409 0.00193 -0.00103 0.00597 0.00472 2.86881 R5 2.03527 0.00014 -0.00074 0.00020 -0.00053 2.03473 R6 2.61651 0.00005 0.00523 0.00283 0.00813 2.62464 R7 4.15740 0.01051 0.00000 0.00000 0.00000 4.15740 R8 2.02370 0.00225 0.00177 0.00548 0.00761 2.03131 R9 2.71589 0.00317 -0.00887 0.00589 -0.00245 2.71344 R10 5.07340 0.00402 0.06437 0.02427 0.08870 5.16210 R11 5.32774 0.00174 0.10282 0.07349 0.17626 5.50400 R12 2.03489 -0.00001 -0.00115 -0.00037 -0.00152 2.03337 R13 2.60827 0.00118 0.00410 0.00437 0.00873 2.61700 R14 4.23024 0.00947 0.00000 0.00000 0.00000 4.23025 R15 2.02826 0.00132 0.00153 0.00548 0.00740 2.03566 R16 4.98896 0.00478 0.07014 0.04846 0.11867 5.10763 R17 5.16715 0.00171 0.07396 0.04010 0.11434 5.28149 R18 5.15613 0.00260 0.11574 0.11349 0.22865 5.38478 R19 2.82749 -0.00082 -0.00437 -0.00022 -0.00491 2.82258 R20 2.83658 -0.00016 -0.00299 0.00043 -0.00276 2.83382 R21 2.28657 0.00342 -0.00287 0.01311 0.01024 2.29681 R22 2.58352 0.00161 0.00142 0.00673 0.00821 2.59173 R23 2.06971 -0.00036 0.00270 -0.00213 0.00056 2.07028 R24 2.82656 -0.00138 -0.00488 -0.00338 -0.00890 2.81765 R25 2.06701 -0.00032 0.00243 -0.00204 0.00040 2.06740 R26 2.84179 -0.00103 -0.00183 -0.00366 -0.00551 2.83628 R27 2.29417 -0.00287 0.00158 -0.00770 -0.00612 2.28805 R28 2.51714 0.00039 0.00257 0.00111 0.00348 2.52061 R29 2.06792 -0.00057 0.00254 -0.00268 -0.00015 2.06777 R30 2.06828 -0.00069 0.00247 -0.00317 -0.00070 2.06758 A1 1.84167 0.00053 0.00320 0.00280 0.00612 1.84778 A2 1.92168 -0.00088 -0.00943 -0.00640 -0.01579 1.90589 A3 1.92554 -0.00099 -0.00895 -0.00736 -0.01624 1.90930 A4 2.01857 -0.00014 0.00779 0.00024 0.00798 2.02655 A5 2.01556 -0.00004 0.00819 0.00095 0.00909 2.02465 A6 1.74119 0.00137 -0.00228 0.00871 0.00567 1.74686 A7 2.12752 0.00054 0.00167 0.00522 0.00668 2.13420 A8 1.88827 -0.00050 -0.00561 0.00548 -0.00038 1.88789 A9 2.22372 0.00020 -0.00202 0.00095 -0.00139 2.22232 A10 2.18319 0.00058 0.00163 0.00294 0.00526 2.18845 A11 1.89113 0.00070 -0.00110 0.00511 0.00387 1.89500 A12 0.95654 0.00271 -0.02097 -0.00790 -0.02896 0.92759 A13 2.17236 -0.00054 -0.00089 0.00291 0.00067 2.17304 A14 1.89864 0.00021 0.01568 0.03424 0.05000 1.94863 A15 1.55019 -0.00002 0.00198 0.00662 0.00849 1.55868 A16 1.40732 -0.00089 -0.01808 -0.03410 -0.05171 1.35561 A17 2.13389 0.00057 0.00317 0.00353 0.00636 2.14025 A18 1.89439 -0.00075 -0.00659 0.00389 -0.00258 1.89181 A19 2.22782 0.00027 -0.00085 -0.00098 -0.00219 2.22564 A20 1.90059 -0.00001 0.00120 0.00184 0.00207 1.90265 A21 2.16548 0.00029 0.00251 0.00696 0.00918 2.17467 A22 1.56442 -0.00026 0.00049 -0.00623 -0.00586 1.55857 A23 1.83041 -0.00081 -0.00536 -0.00905 -0.01432 1.81610 A24 2.20337 0.00000 -0.00470 -0.00598 -0.00954 2.19382 A25 1.01199 0.00207 -0.02290 -0.01582 -0.03879 0.97320 A26 1.39952 0.00180 -0.02895 -0.02147 -0.05022 1.34930 A27 1.92677 -0.00027 0.01368 0.03138 0.04489 1.97166 A28 1.57303 0.00175 -0.00034 0.00666 0.00579 1.57882 A29 1.44913 -0.00053 0.00056 0.00215 0.00277 1.45189 A30 1.71066 -0.00095 -0.00294 -0.00913 -0.01177 1.69890 A31 2.02337 0.00077 0.00353 0.00331 0.00687 2.03024 A32 2.13984 -0.00027 -0.00288 -0.00130 -0.00424 2.13559 A33 2.11949 -0.00051 -0.00051 -0.00197 -0.00249 2.11699 A34 1.40399 -0.00107 0.00271 -0.00710 -0.00454 1.39945 A35 1.55855 0.00033 0.00017 0.00251 0.00280 1.56135 A36 2.07001 -0.00043 0.00943 -0.01157 -0.00224 2.06777 A37 2.12502 -0.00035 -0.00088 -0.00230 -0.00311 2.12191 A38 1.97227 0.00127 0.00598 0.01719 0.02310 1.99537 A39 2.12754 -0.00053 -0.00898 -0.00891 -0.01806 2.10948 A40 1.60895 -0.00004 -0.00270 -0.00286 -0.00545 1.60350 A41 2.02030 -0.00014 0.01041 -0.00846 0.00167 2.02198 A42 2.12383 -0.00082 -0.00156 -0.00388 -0.00565 2.11818 A43 2.13645 -0.00047 -0.00665 -0.00918 -0.01585 2.12059 A44 1.97941 0.00154 0.00449 0.01715 0.02164 2.00105 A45 1.68328 -0.00026 -0.00369 -0.00733 -0.01103 1.67224 A46 1.84397 -0.00094 -0.00654 -0.00908 -0.01553 1.82843 A47 1.62164 0.00138 -0.00412 0.00022 -0.00433 1.61732 A48 1.55409 -0.00051 0.00039 -0.00428 -0.00402 1.55007 A49 1.59733 -0.00106 -0.00411 -0.00905 -0.01289 1.58445 A50 2.02104 0.00130 0.00307 0.00724 0.01045 2.03150 A51 2.14636 -0.00072 -0.00211 -0.00354 -0.00570 2.14066 A52 2.11357 -0.00056 -0.00029 -0.00274 -0.00348 2.11009 A53 2.13735 -0.00031 -0.00125 -0.00305 -0.00429 2.13306 A54 1.98850 0.00133 0.00711 0.00793 0.01502 2.00352 A55 2.15715 -0.00102 -0.00589 -0.00474 -0.01064 2.14651 A56 2.13442 -0.00058 -0.00268 -0.00100 -0.00385 2.13057 A57 1.99048 0.00153 0.00789 0.00743 0.01540 2.00587 A58 2.15821 -0.00095 -0.00524 -0.00636 -0.01152 2.14669 D1 -1.24821 -0.00002 -0.02198 0.00505 -0.01695 -1.26516 D2 1.60156 0.00078 -0.04392 0.04293 -0.00095 1.60060 D3 0.83686 -0.00009 -0.01944 0.00402 -0.01549 0.82137 D4 -2.59656 0.00071 -0.04137 0.04190 0.00050 -2.59605 D5 3.01047 0.00075 -0.00692 0.01143 0.00429 3.01476 D6 -0.42295 0.00155 -0.02886 0.04932 0.02029 -0.40266 D7 1.28774 -0.00018 0.02611 -0.00921 0.01685 1.30460 D8 -1.62327 -0.00057 0.04654 -0.03597 0.01058 -1.61270 D9 -0.79817 -0.00010 0.02289 -0.00797 0.01493 -0.78324 D10 2.57400 -0.00049 0.04332 -0.03473 0.00865 2.58265 D11 -2.97386 -0.00086 0.01067 -0.01486 -0.00406 -2.97792 D12 0.39831 -0.00125 0.03110 -0.04161 -0.01034 0.38797 D13 -3.11246 0.00113 0.01534 0.00082 0.01603 -3.09643 D14 0.30662 -0.00152 0.01692 -0.04037 -0.02337 0.28326 D15 1.61383 -0.00068 0.00951 -0.03993 -0.03096 1.58288 D16 -0.28345 0.00205 -0.00755 0.04239 0.03483 -0.24862 D17 3.13564 -0.00061 -0.00598 0.00121 -0.00457 3.13107 D18 -1.84033 0.00024 -0.01339 0.00164 -0.01216 -1.85249 D19 -1.05305 -0.00335 0.01471 -0.01984 -0.00449 -1.05754 D20 1.76769 -0.00005 0.01295 0.02811 0.04162 1.80931 D21 -0.01168 0.00008 -0.00116 -0.00849 -0.00975 -0.02143 D22 -0.04075 0.00054 0.00373 0.01249 0.01628 -0.02447 D23 2.93287 0.00223 -0.00308 0.02883 0.02589 2.95876 D24 0.93256 0.00268 -0.02107 -0.00771 -0.02896 0.90359 D25 1.43442 0.00223 -0.02918 -0.01320 -0.04197 1.39245 D26 -2.90698 -0.00232 0.00481 -0.02838 -0.02358 -2.93057 D27 0.06664 -0.00062 -0.00200 -0.01204 -0.01397 0.05267 D28 -1.93368 -0.00018 -0.01999 -0.04858 -0.06882 -2.00250 D29 -1.43181 -0.00063 -0.02810 -0.05407 -0.08183 -1.51364 D30 -0.95017 -0.00221 0.02542 0.01967 0.04531 -0.90487 D31 2.02345 -0.00051 0.01861 0.03601 0.05492 2.07836 D32 0.02314 -0.00007 0.00062 -0.00053 0.00006 0.02320 D33 0.52500 -0.00052 -0.00749 -0.00602 -0.01294 0.51205 D34 2.12002 0.00041 -0.00421 -0.00121 -0.00578 2.11423 D35 -2.02693 0.00011 -0.00548 -0.00322 -0.00899 -2.03593 D36 0.18143 -0.00047 -0.01248 -0.01676 -0.02966 0.15177 D37 0.02203 -0.00013 0.00249 0.01622 0.01942 0.04145 D38 2.15827 -0.00043 0.00121 0.01421 0.01621 2.17448 D39 -1.91655 -0.00101 -0.00578 0.00066 -0.00446 -1.92101 D40 -2.18093 0.00041 -0.00049 0.00273 0.00217 -2.17876 D41 -0.04469 0.00012 -0.00176 0.00071 -0.00104 -0.04573 D42 2.16368 -0.00046 -0.00876 -0.01283 -0.02171 2.14197 D43 0.01985 -0.00011 0.00211 0.01429 0.01659 0.03644 D44 -2.00684 -0.00069 -0.00146 0.01198 0.01057 -1.99627 D45 2.16638 -0.00017 -0.00116 0.01324 0.01215 2.17853 D46 -0.24300 0.00066 -0.02286 0.02070 -0.00227 -0.24528 D47 3.07115 -0.00111 -0.01668 0.00233 -0.01430 3.05685 D48 -1.58996 -0.00003 -0.01184 0.03781 0.02676 -1.56320 D49 -2.03167 0.00096 -0.00792 0.03721 0.02883 -2.00285 D50 -3.13804 0.00021 -0.00149 -0.00873 -0.01040 3.13475 D51 0.17611 -0.00157 0.00470 -0.02711 -0.02243 0.15369 D52 1.79819 -0.00049 0.00953 0.00837 0.01863 1.81682 D53 1.35647 0.00050 0.01345 0.00777 0.02070 1.37717 D54 -0.04547 0.00012 -0.00173 0.00095 -0.00077 -0.04624 D55 -2.27729 0.00078 0.00343 0.01727 0.02078 -2.25651 D56 1.92155 -0.00026 0.00503 0.01166 0.01720 1.93875 D57 -0.31027 0.00039 0.01019 0.02799 0.03875 -0.27152 D58 -2.25398 0.00000 -0.00807 -0.01225 -0.02111 -2.27510 D59 1.79738 0.00065 -0.00290 0.00408 0.00044 1.79781 D60 0.88664 0.00110 0.00356 0.01225 0.01536 0.90200 D61 3.06572 0.00008 -0.00064 0.00316 0.00221 3.06794 D62 2.75595 0.00158 -0.00195 0.01024 0.00886 2.76481 D63 -1.34814 0.00055 -0.00615 0.00115 -0.00429 -1.35243 D64 -0.00792 0.00004 -0.00075 -0.00565 -0.00629 -0.01422 D65 -1.45963 0.00024 -0.00293 -0.00466 -0.00750 -1.46713 D66 2.03629 -0.00081 0.01056 -0.02051 -0.00984 2.02646 D67 1.42860 0.00027 -0.00052 -0.00019 -0.00076 1.42784 D68 -0.02311 0.00047 -0.00269 0.00080 -0.00197 -0.02508 D69 -2.81037 -0.00059 0.01080 -0.01505 -0.00430 -2.81467 D70 -1.74642 0.00006 0.00331 0.00105 0.00444 -1.74198 D71 3.08505 0.00027 0.00114 0.00204 0.00323 3.08829 D72 0.29779 -0.00079 0.01463 -0.01381 0.00090 0.29869 D73 1.50125 0.00134 0.00338 0.01146 0.01434 1.51559 D74 -1.65363 0.00126 -0.00006 0.01719 0.01677 -1.63686 D75 -0.01256 -0.00025 0.00401 0.00341 0.00748 -0.00509 D76 3.11574 -0.00033 0.00057 0.00914 0.00990 3.12565 D77 -3.12115 -0.00006 0.00030 0.00217 0.00238 -3.11877 D78 0.00716 -0.00014 -0.00314 0.00790 0.00481 0.01196 D79 0.02434 -0.00006 0.00056 -0.00057 -0.00004 0.02430 D80 -1.31014 0.00071 -0.00535 0.00068 -0.00455 -1.31470 D81 2.16474 -0.00048 0.00868 -0.01766 -0.00902 2.15572 D82 1.39087 -0.00106 0.00401 -0.00706 -0.00320 1.38766 D83 0.05639 -0.00030 -0.00190 -0.00581 -0.00772 0.04866 D84 -2.75192 -0.00149 0.01213 -0.02415 -0.01219 -2.76411 D85 -2.13641 0.00045 -0.00776 0.01555 0.00777 -2.12863 D86 2.81230 0.00121 -0.01367 0.01680 0.00326 2.81556 D87 0.00400 0.00002 0.00035 -0.00154 -0.00121 0.00279 D88 1.52380 0.00003 0.00372 0.00200 0.00543 1.52923 D89 -0.05302 -0.00014 0.00508 0.00626 0.01151 -0.04151 D90 -3.12385 -0.00040 -0.00414 -0.00901 -0.01323 -3.13709 D91 -1.92351 0.00081 -0.01080 0.01453 0.00335 -1.92015 D92 2.78286 0.00064 -0.00944 0.01880 0.00943 2.79230 D93 -0.28797 0.00038 -0.01866 0.00353 -0.01531 -0.30328 D94 -1.22709 -0.00092 -0.00567 -0.00442 -0.00969 -1.23678 D95 1.93442 -0.00090 -0.00388 -0.01166 -0.01529 1.91914 D96 -1.60161 -0.00092 0.00053 -0.00027 0.00071 -1.60090 D97 1.55990 -0.00091 0.00233 -0.00750 -0.00489 1.55501 D98 0.01759 0.00037 -0.00382 -0.00204 -0.00604 0.01154 D99 -3.10408 0.00038 -0.00203 -0.00928 -0.01164 -3.11573 D100 3.08986 0.00061 0.00510 0.01287 0.01812 3.10799 D101 -0.03181 0.00063 0.00689 0.00563 0.01252 -0.01928 D102 0.01362 -0.00014 -0.00065 -0.00256 -0.00316 0.01046 D103 -3.11340 -0.00007 0.00308 -0.00896 -0.00599 -3.11939 D104 3.13335 -0.00013 -0.00250 0.00553 0.00320 3.13655 D105 0.00633 -0.00006 0.00124 -0.00087 0.00037 0.00670 Item Value Threshold Converged? Maximum Force 0.003416 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.151903 0.001800 NO RMS Displacement 0.027981 0.001200 NO Predicted change in Energy=-1.381798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018871 -0.020668 -0.036588 2 1 0 -0.033100 -0.022406 1.077501 3 1 0 1.086200 -0.041501 -0.287007 4 6 0 -0.818480 -1.169358 -0.578246 5 1 0 -0.507130 -2.196782 -0.495679 6 6 0 -2.101739 -0.694780 -0.817124 7 1 0 -2.929107 -1.285734 -1.165971 8 6 0 -0.768470 1.159846 -0.576158 9 1 0 -0.405183 2.171403 -0.525389 10 6 0 -2.062785 0.740477 -0.834434 11 1 0 -2.875488 1.370617 -1.155129 12 6 0 -1.006234 -1.565840 -3.335600 13 6 0 -0.016654 -0.739536 -2.581326 14 6 0 -0.042528 0.630959 -2.626620 15 6 0 -1.098866 1.362596 -3.382959 16 6 0 -2.089886 0.518889 -4.130434 17 6 0 -2.044407 -0.814085 -4.113953 18 1 0 0.895919 -1.275366 -2.297934 19 1 0 0.842096 1.227693 -2.385301 20 1 0 -2.837649 1.082499 -4.696565 21 1 0 -2.747634 -1.441182 -4.670111 22 8 0 -1.141342 2.571176 -3.442321 23 8 0 -0.963485 -2.780427 -3.349349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115302 0.000000 3 H 1.096511 1.764959 0.000000 4 C 1.521196 2.161902 2.232642 0.000000 5 H 2.285369 2.725346 2.688398 1.076735 0.000000 6 C 2.358102 2.884606 3.297082 1.388898 2.214072 7 H 3.400951 3.875051 4.294576 2.194016 2.673064 8 C 1.518108 2.161730 2.228597 2.329741 3.367748 9 H 2.285590 2.742353 2.679178 3.366644 4.369475 10 C 2.355671 2.890865 3.290482 2.293773 3.341004 11 H 3.400606 3.873541 4.294495 3.318968 4.332474 12 C 3.784425 4.775420 3.999476 2.792033 2.951668 13 C 2.644565 3.728480 2.639591 2.200000 2.591150 14 C 2.671451 3.761314 2.683285 2.835326 3.571118 15 C 3.789585 4.790594 4.041154 3.788908 4.621224 16 C 4.636545 5.625474 5.017319 4.133362 4.805354 17 C 4.638052 5.623460 5.004308 3.759034 4.167371 18 H 2.730781 3.718407 2.366951 2.430582 2.462860 19 H 2.784341 3.784140 2.464402 3.430570 4.137404 20 H 5.576027 6.513536 6.008675 5.109643 5.816567 21 H 5.580407 6.512807 5.989072 4.531984 4.797569 22 O 4.434272 5.327632 4.663050 4.722156 5.640776 23 O 4.422180 5.298046 4.591390 3.208673 2.948276 6 7 8 9 10 6 C 0.000000 7 H 1.074923 0.000000 8 C 2.296804 3.316187 0.000000 9 H 3.343413 4.328086 1.076012 0.000000 10 C 1.435890 2.228444 1.384857 2.211493 0.000000 11 H 2.231323 2.656915 2.195258 2.672122 1.077223 12 C 2.881250 2.912592 3.885925 4.714396 3.562476 13 C 2.731665 3.283891 2.862442 3.584884 3.070622 14 C 3.045030 3.760258 2.238550 2.630524 2.702843 15 C 3.438322 3.908768 2.833444 3.049766 2.794844 16 C 3.528619 3.570573 3.845757 4.308756 3.303552 17 C 3.299486 3.113799 4.247401 4.947523 3.629359 18 H 3.393498 3.989019 3.415400 4.088398 3.867736 19 H 3.849837 4.693192 2.423123 2.430137 3.328799 20 H 4.330168 4.252292 4.611426 4.949881 3.953917 21 H 3.977412 3.512277 5.238596 5.976334 4.465543 22 O 4.298894 4.822201 3.216485 3.034838 3.316865 23 O 3.472421 3.296197 4.822278 5.727746 4.464306 11 12 13 14 15 11 H 0.000000 12 C 4.107474 0.000000 13 C 3.828801 1.493645 0.000000 14 C 3.276895 2.501461 1.371487 0.000000 15 C 2.849505 2.930283 2.496549 1.491037 0.000000 16 C 3.192969 2.480354 2.877787 2.542772 1.500893 17 C 3.770711 1.499591 2.542889 2.882331 2.483212 18 H 4.746656 2.186164 1.095543 2.150068 3.480703 19 H 3.918441 3.481840 2.155427 1.094023 2.186516 20 H 3.553339 3.495713 3.968887 3.507316 2.197131 21 H 4.503072 2.197483 3.509071 3.973313 3.498052 22 O 3.111246 4.140597 3.600979 2.374280 1.210782 23 O 5.069667 1.215417 2.377307 3.606668 4.145371 16 17 18 19 20 16 C 0.000000 17 C 1.333851 0.000000 18 H 3.936043 3.486577 0.000000 19 H 3.484883 3.935606 2.505161 0.000000 20 H 1.094217 2.136750 5.025186 4.347821 0.000000 21 H 2.136764 1.094116 4.350884 5.022888 2.525425 22 O 2.363286 3.567437 4.500660 2.618447 2.582005 23 O 3.572724 2.370551 2.613057 4.500504 4.499965 21 22 23 21 H 0.000000 22 O 4.492957 0.000000 23 O 2.592523 5.355365 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385749 0.471058 0.522054 2 1 0 3.434339 0.679018 0.204074 3 1 0 2.387000 0.530759 1.616937 4 6 0 1.445708 1.424913 -0.199418 5 1 0 1.387151 2.471252 0.047774 6 6 0 1.021215 0.811199 -1.370827 7 1 0 0.380139 1.256472 -2.109889 8 6 0 1.931418 -0.850067 -0.071969 9 1 0 2.267895 -1.800935 0.302779 10 6 0 1.304662 -0.593499 -1.279933 11 1 0 0.941344 -1.336719 -1.969885 12 6 0 -1.303106 1.276758 0.266971 13 6 0 -0.191196 0.690923 1.074082 14 6 0 0.037657 -0.660944 1.106594 15 6 0 -0.775572 -1.605569 0.288343 16 6 0 -1.884866 -1.001534 -0.522391 17 6 0 -2.129067 0.309761 -0.527685 18 1 0 0.178549 1.342906 1.873095 19 1 0 0.590603 -1.127542 1.927217 20 1 0 -2.480534 -1.720745 -1.092679 21 1 0 -2.946499 0.761315 -1.097768 22 8 0 -0.596739 -2.802987 0.302605 23 8 0 -1.552710 2.466265 0.270323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0729598 1.0342302 0.6762071 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5230637486 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.001560 0.005532 -0.010383 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.454595631373E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0011 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 -0.002648651 -0.000049126 0.004809900 2 1 0.000869168 0.000063750 -0.000564612 3 1 0.000343280 0.000017789 -0.000287345 4 6 -0.008157739 -0.001074998 0.015700258 5 1 -0.000188155 -0.000031503 -0.000218721 6 6 0.008026820 -0.003116658 -0.008166112 7 1 -0.003382222 -0.000200899 0.004824632 8 6 -0.005918095 0.001732011 0.012442929 9 1 -0.000205014 0.000097405 0.000281030 10 6 0.001627795 0.002879163 -0.001605781 11 1 -0.001828588 -0.000305246 0.003162612 12 6 0.000415880 -0.002168596 0.001215151 13 6 0.007259577 0.002597708 -0.018415225 14 6 0.006483571 -0.003772057 -0.016330534 15 6 0.001388300 -0.003924294 -0.001432485 16 6 -0.000841924 -0.000273014 -0.000339904 17 6 -0.000383232 -0.000337434 -0.000282759 18 1 -0.001536750 -0.000270459 0.001745130 19 1 -0.001285440 -0.000061455 0.001853603 20 1 0.000406106 -0.000197079 0.000548728 21 1 0.000279629 0.000161834 0.000739631 22 8 -0.000328605 0.004117631 0.000314670 23 8 -0.000395713 0.004115529 0.000005204 ------------------------------------------------------------------- Cartesian Forces: Max 0.018415225 RMS 0.004717711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011405809 RMS 0.001554726 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.55D-03 DEPred=-1.38D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 4.0363D+00 1.2571D+00 Trust test= 1.12D+00 RLast= 4.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00608 0.01156 0.01554 0.01799 0.02152 Eigenvalues --- 0.02155 0.02417 0.02474 0.02742 0.03118 Eigenvalues --- 0.03378 0.03481 0.03739 0.04010 0.04267 Eigenvalues --- 0.04579 0.05281 0.05468 0.05675 0.06341 Eigenvalues --- 0.07089 0.07562 0.07821 0.07998 0.08940 Eigenvalues --- 0.09144 0.09307 0.11827 0.13329 0.14668 Eigenvalues --- 0.14816 0.15004 0.15879 0.15999 0.16165 Eigenvalues --- 0.17031 0.19187 0.20252 0.26636 0.29101 Eigenvalues --- 0.29968 0.31739 0.31789 0.31947 0.32590 Eigenvalues --- 0.33715 0.33719 0.33739 0.33944 0.34543 Eigenvalues --- 0.35087 0.35117 0.38051 0.39157 0.43287 Eigenvalues --- 0.44520 0.45780 0.46358 0.46903 0.54236 Eigenvalues --- 0.871221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.87988665D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21023 -0.21023 Iteration 1 RMS(Cart)= 0.01610629 RMS(Int)= 0.00037513 Iteration 2 RMS(Cart)= 0.00031718 RMS(Int)= 0.00022935 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022935 Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000526 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10762 -0.00060 0.00194 0.00112 0.00306 2.11068 R2 2.07211 0.00040 -0.00163 -0.00040 -0.00202 2.07008 R3 2.87464 0.00034 0.00078 0.00066 0.00136 2.87601 R4 2.86881 0.00040 0.00099 0.00107 0.00191 2.87072 R5 2.03473 -0.00004 -0.00011 0.00007 -0.00004 2.03469 R6 2.62464 -0.00372 0.00171 -0.00193 -0.00015 2.62449 R7 4.15740 0.01141 0.00000 0.00000 0.00000 4.15740 R8 2.03131 0.00053 0.00160 0.00357 0.00549 2.03680 R9 2.71344 0.00134 -0.00052 0.00137 0.00125 2.71469 R10 5.16210 0.00292 0.01865 0.00105 0.01991 5.18201 R11 5.50400 0.00081 0.03706 0.06038 0.09731 5.60131 R12 2.03337 0.00004 -0.00032 0.00001 -0.00031 2.03306 R13 2.61700 -0.00246 0.00183 0.00032 0.00220 2.61920 R14 4.23025 0.01099 0.00000 0.00000 0.00000 4.23025 R15 2.03566 -0.00031 0.00155 0.00259 0.00446 2.04012 R16 5.10763 0.00350 0.02495 0.03207 0.05712 5.16476 R17 5.28149 0.00141 0.02404 0.02938 0.05357 5.33506 R18 5.38478 0.00104 0.04807 0.10916 0.15684 5.54162 R19 2.82258 -0.00122 -0.00103 -0.00496 -0.00620 2.81638 R20 2.83382 -0.00055 -0.00058 -0.00307 -0.00368 2.83013 R21 2.29681 -0.00413 0.00215 -0.00759 -0.00544 2.29137 R22 2.59173 -0.00075 0.00173 0.00816 0.00974 2.60147 R23 2.07028 -0.00070 0.00012 -0.00117 -0.00105 2.06922 R24 2.81765 -0.00032 -0.00187 -0.00366 -0.00590 2.81176 R25 2.06740 -0.00066 0.00008 -0.00111 -0.00102 2.06638 R26 2.83628 0.00032 -0.00116 -0.00223 -0.00346 2.83282 R27 2.28805 0.00411 -0.00129 0.00925 0.00796 2.29601 R28 2.52061 -0.00040 0.00073 0.00109 0.00171 2.52233 R29 2.06777 -0.00066 -0.00003 -0.00195 -0.00198 2.06579 R30 2.06758 -0.00065 -0.00015 -0.00206 -0.00221 2.06537 A1 1.84778 -0.00022 0.00129 0.00071 0.00200 1.84978 A2 1.90589 0.00017 -0.00332 0.00415 0.00086 1.90675 A3 1.90930 0.00006 -0.00341 0.00237 -0.00101 1.90829 A4 2.02655 -0.00011 0.00168 -0.00097 0.00074 2.02729 A5 2.02465 -0.00013 0.00191 -0.00090 0.00104 2.02569 A6 1.74686 0.00028 0.00119 -0.00490 -0.00389 1.74297 A7 2.13420 0.00008 0.00140 0.00124 0.00250 2.13670 A8 1.88789 -0.00055 -0.00008 -0.00389 -0.00403 1.88386 A9 2.22232 0.00027 -0.00029 -0.00442 -0.00480 2.21753 A10 2.18845 0.00038 0.00111 0.01203 0.01261 2.20106 A11 1.89500 0.00082 0.00081 -0.00002 0.00059 1.89559 A12 0.92759 0.00324 -0.00609 -0.00043 -0.00660 0.92098 A13 2.17304 -0.00057 0.00014 0.00214 0.00041 2.17345 A14 1.94863 -0.00039 0.01051 0.03976 0.05015 1.99879 A15 1.55868 0.00014 0.00178 0.01059 0.01220 1.57088 A16 1.35561 -0.00004 -0.01087 -0.03870 -0.04925 1.30636 A17 2.14025 0.00006 0.00134 0.00080 0.00189 2.14213 A18 1.89181 -0.00056 -0.00054 -0.00513 -0.00585 1.88596 A19 2.22564 0.00031 -0.00046 -0.00403 -0.00471 2.22093 A20 1.90265 -0.00012 0.00043 -0.00322 -0.00309 1.89956 A21 2.17467 -0.00005 0.00193 0.00520 0.00665 2.18132 A22 1.55857 -0.00053 -0.00123 -0.00904 -0.01020 1.54836 A23 1.81610 -0.00034 -0.00301 -0.00836 -0.01138 1.80472 A24 2.19382 0.00051 -0.00201 0.00206 0.00043 2.19425 A25 0.97320 0.00300 -0.00815 -0.01054 -0.01878 0.95443 A26 1.34930 0.00254 -0.01056 -0.01566 -0.02628 1.32302 A27 1.97166 -0.00033 0.00944 0.03655 0.04585 2.01752 A28 1.57882 0.00094 0.00122 0.00568 0.00645 1.58526 A29 1.45189 -0.00044 0.00058 0.00379 0.00435 1.45625 A30 1.69890 -0.00044 -0.00247 -0.01192 -0.01410 1.68479 A31 2.03024 0.00023 0.00145 0.00517 0.00654 2.03678 A32 2.13559 0.00019 -0.00089 -0.00215 -0.00292 2.13267 A33 2.11699 -0.00042 -0.00052 -0.00292 -0.00350 2.11350 A34 1.39945 -0.00050 -0.00095 -0.00758 -0.00866 1.39080 A35 1.56135 0.00007 0.00059 0.00112 0.00182 1.56317 A36 2.06777 -0.00059 -0.00047 -0.01843 -0.01887 2.04891 A37 2.12191 0.00004 -0.00065 -0.00238 -0.00303 2.11888 A38 1.99537 0.00011 0.00486 0.01166 0.01656 2.01192 A39 2.10948 0.00020 -0.00380 -0.00066 -0.00485 2.10463 A40 1.60350 0.00033 -0.00115 -0.00239 -0.00356 1.59993 A41 2.02198 -0.00055 0.00035 -0.01524 -0.01500 2.00698 A42 2.11818 0.00031 -0.00119 -0.00360 -0.00479 2.11339 A43 2.12059 0.00006 -0.00333 -0.00321 -0.00681 2.11378 A44 2.00105 -0.00012 0.00455 0.01214 0.01681 2.01786 A45 1.67224 -0.00046 -0.00232 -0.01084 -0.01324 1.65901 A46 1.82843 -0.00051 -0.00327 -0.00956 -0.01289 1.81555 A47 1.61732 0.00076 -0.00091 -0.00272 -0.00399 1.61333 A48 1.55007 -0.00055 -0.00085 -0.00954 -0.01040 1.53966 A49 1.58445 -0.00034 -0.00271 -0.00721 -0.00969 1.57476 A50 2.03150 -0.00049 0.00220 0.00528 0.00748 2.03897 A51 2.14066 0.00045 -0.00120 -0.00315 -0.00446 2.13620 A52 2.11009 0.00005 -0.00073 -0.00122 -0.00224 2.10786 A53 2.13306 0.00002 -0.00090 -0.00207 -0.00304 2.13002 A54 2.00352 -0.00018 0.00316 0.00542 0.00857 2.01209 A55 2.14651 0.00016 -0.00224 -0.00320 -0.00544 2.14107 A56 2.13057 -0.00010 -0.00081 -0.00189 -0.00271 2.12786 A57 2.00587 -0.00020 0.00324 0.00490 0.00814 2.01401 A58 2.14669 0.00031 -0.00242 -0.00298 -0.00540 2.14129 D1 -1.26516 0.00071 -0.00356 -0.00194 -0.00548 -1.27064 D2 1.60060 0.00005 -0.00020 -0.02728 -0.02754 1.57306 D3 0.82137 0.00048 -0.00326 0.00149 -0.00172 0.81965 D4 -2.59605 -0.00018 0.00011 -0.02385 -0.02378 -2.61984 D5 3.01476 0.00046 0.00090 -0.00378 -0.00284 3.01192 D6 -0.40266 -0.00020 0.00427 -0.02912 -0.02491 -0.42757 D7 1.30460 -0.00085 0.00354 -0.00114 0.00239 1.30699 D8 -1.61270 -0.00004 0.00222 0.03565 0.03790 -1.57480 D9 -0.78324 -0.00052 0.00314 -0.00326 -0.00015 -0.78339 D10 2.58265 0.00029 0.00182 0.03353 0.03536 2.61801 D11 -2.97792 -0.00051 -0.00085 0.00204 0.00117 -2.97675 D12 0.38797 0.00030 -0.00217 0.03884 0.03668 0.42465 D13 -3.09643 0.00270 0.00337 0.07209 0.07574 -3.02070 D14 0.28326 0.00002 -0.00491 0.01017 0.00526 0.28852 D15 1.58288 0.00131 -0.00651 0.02444 0.01781 1.60068 D16 -0.24862 0.00194 0.00732 0.04627 0.05386 -0.19476 D17 3.13107 -0.00074 -0.00096 -0.01566 -0.01662 3.11445 D18 -1.85249 0.00055 -0.00256 -0.00139 -0.00407 -1.85657 D19 -1.05754 -0.00349 -0.00094 -0.03704 -0.03796 -1.09550 D20 1.80931 -0.00019 0.00875 0.03447 0.04366 1.85296 D21 -0.02143 0.00028 -0.00205 -0.01359 -0.01580 -0.03723 D22 -0.02447 0.00015 0.00342 0.01585 0.01926 -0.00521 D23 2.95876 0.00238 0.00544 0.04228 0.04782 3.00658 D24 0.90359 0.00323 -0.00609 0.00124 -0.00497 0.89863 D25 1.39245 0.00275 -0.00882 -0.00424 -0.01303 1.37942 D26 -2.93057 -0.00266 -0.00496 -0.04707 -0.05189 -2.98246 D27 0.05267 -0.00043 -0.00294 -0.02065 -0.02333 0.02933 D28 -2.00250 0.00042 -0.01447 -0.06168 -0.07612 -2.07862 D29 -1.51364 -0.00006 -0.01720 -0.06716 -0.08418 -1.59783 D30 -0.90487 -0.00322 0.00952 0.01159 0.02126 -0.88361 D31 2.07836 -0.00099 0.01154 0.03801 0.04982 2.12818 D32 0.02320 -0.00015 0.00001 -0.00302 -0.00297 0.02023 D33 0.51205 -0.00062 -0.00272 -0.00850 -0.01103 0.50103 D34 2.11423 0.00035 -0.00122 0.01621 0.01508 2.12931 D35 -2.03593 0.00043 -0.00189 0.01445 0.01265 -2.02328 D36 0.15177 0.00050 -0.00624 0.00752 0.00124 0.15301 D37 0.04145 -0.00051 0.00408 0.02652 0.03124 0.07269 D38 2.17448 -0.00042 0.00341 0.02476 0.02881 2.20329 D39 -1.92101 -0.00036 -0.00094 0.01783 0.01741 -1.90361 D40 -2.17876 0.00016 0.00046 0.00758 0.00799 -2.17076 D41 -0.04573 0.00025 -0.00022 0.00582 0.00556 -0.04017 D42 2.14197 0.00031 -0.00456 -0.00111 -0.00584 2.13612 D43 0.03644 -0.00043 0.00349 0.02261 0.02591 0.06235 D44 -1.99627 -0.00057 0.00222 0.01832 0.02033 -1.97594 D45 2.17853 -0.00014 0.00255 0.02024 0.02265 2.20118 D46 -0.24528 -0.00029 -0.00048 -0.03528 -0.03571 -0.28098 D47 3.05685 -0.00249 -0.00301 -0.06241 -0.06523 2.99162 D48 -1.56320 -0.00129 0.00563 -0.02028 -0.01443 -1.57763 D49 -2.00285 -0.00073 0.00606 -0.02203 -0.01603 -2.01888 D50 3.13475 0.00061 -0.00219 0.00305 0.00078 3.13553 D51 0.15369 -0.00158 -0.00471 -0.02409 -0.02874 0.12495 D52 1.81682 -0.00038 0.00392 0.01804 0.02206 1.83888 D53 1.37717 0.00018 0.00435 0.01630 0.02046 1.39763 D54 -0.04624 0.00026 -0.00016 0.00616 0.00591 -0.04033 D55 -2.25651 0.00020 0.00437 0.01757 0.02187 -2.23464 D56 1.93875 -0.00043 0.00362 0.01220 0.01601 1.95476 D57 -0.27152 -0.00049 0.00815 0.02361 0.03197 -0.23955 D58 -2.27510 0.00070 -0.00444 -0.00637 -0.01127 -2.28637 D59 1.79781 0.00064 0.00009 0.00504 0.00469 1.80250 D60 0.90200 0.00040 0.00323 0.01700 0.01998 0.92197 D61 3.06794 0.00013 0.00047 0.00861 0.00897 3.07690 D62 2.76481 0.00083 0.00186 0.01194 0.01393 2.77874 D63 -1.35243 0.00055 -0.00090 0.00356 0.00291 -1.34952 D64 -0.01422 0.00017 -0.00132 -0.00874 -0.00982 -0.02403 D65 -1.46713 0.00042 -0.00158 -0.00583 -0.00724 -1.47437 D66 2.02646 -0.00068 -0.00207 -0.03174 -0.03382 1.99264 D67 1.42784 0.00014 -0.00016 -0.00196 -0.00205 1.42579 D68 -0.02508 0.00038 -0.00041 0.00095 0.00053 -0.02455 D69 -2.81467 -0.00071 -0.00090 -0.02496 -0.02605 -2.84072 D70 -1.74198 0.00007 0.00093 0.00201 0.00312 -1.73886 D71 3.08829 0.00032 0.00068 0.00492 0.00570 3.09398 D72 0.29869 -0.00078 0.00019 -0.02099 -0.02088 0.27781 D73 1.51559 0.00060 0.00302 0.01659 0.01917 1.53476 D74 -1.63686 0.00067 0.00353 0.01992 0.02314 -1.61372 D75 -0.00509 -0.00020 0.00157 0.00905 0.01063 0.00554 D76 3.12565 -0.00013 0.00208 0.01237 0.01460 3.14025 D77 -3.11877 -0.00015 0.00050 0.00511 0.00552 -3.11326 D78 0.01196 -0.00008 0.00101 0.00843 0.00949 0.02145 D79 0.02430 -0.00014 -0.00001 -0.00323 -0.00318 0.02112 D80 -1.31470 0.00034 -0.00096 -0.00356 -0.00445 -1.31914 D81 2.15572 -0.00055 -0.00190 -0.02537 -0.02716 2.12856 D82 1.38766 -0.00069 -0.00067 -0.01115 -0.01184 1.37582 D83 0.04866 -0.00021 -0.00162 -0.01148 -0.01310 0.03556 D84 -2.76411 -0.00111 -0.00256 -0.03329 -0.03582 -2.79992 D85 -2.12863 0.00046 0.00163 0.01882 0.02038 -2.10825 D86 2.81556 0.00094 0.00068 0.01849 0.01912 2.83467 D87 0.00279 0.00004 -0.00025 -0.00332 -0.00360 -0.00081 D88 1.52923 -0.00039 0.00114 0.00039 0.00131 1.53053 D89 -0.04151 -0.00013 0.00242 0.01215 0.01464 -0.02687 D90 -3.13709 -0.00027 -0.00278 -0.01018 -0.01306 3.13304 D91 -1.92015 0.00048 0.00071 0.01831 0.01891 -1.90124 D92 2.79230 0.00074 0.00198 0.03007 0.03224 2.82454 D93 -0.30328 0.00060 -0.00322 0.00774 0.00454 -0.29874 D94 -1.23678 -0.00046 -0.00204 0.00026 -0.00159 -1.23837 D95 1.91914 -0.00058 -0.00321 -0.01084 -0.01402 1.90511 D96 -1.60090 -0.00027 0.00015 0.00557 0.00616 -1.59474 D97 1.55501 -0.00039 -0.00103 -0.00553 -0.00627 1.54875 D98 0.01154 0.00031 -0.00127 -0.00220 -0.00356 0.00799 D99 -3.11573 0.00018 -0.00245 -0.01329 -0.01599 -3.13171 D100 3.10799 0.00046 0.00381 0.01965 0.02359 3.13158 D101 -0.01928 0.00033 0.00263 0.00856 0.01117 -0.00812 D102 0.01046 -0.00014 -0.00066 -0.00811 -0.00874 0.00172 D103 -3.11939 -0.00021 -0.00126 -0.01175 -0.01309 -3.13248 D104 3.13655 -0.00001 0.00067 0.00397 0.00472 3.14128 D105 0.00670 -0.00008 0.00008 0.00033 0.00038 0.00707 Item Value Threshold Converged? Maximum Force 0.004127 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.093934 0.001800 NO RMS Displacement 0.016154 0.001200 NO Predicted change in Energy=-7.528548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013216 -0.013011 -0.038393 2 1 0 -0.061741 -0.010265 1.076007 3 1 0 1.084085 -0.027238 -0.268670 4 6 0 -0.807781 -1.167959 -0.593633 5 1 0 -0.493443 -2.194066 -0.506436 6 6 0 -2.096173 -0.704212 -0.825594 7 1 0 -2.943442 -1.302426 -1.118832 8 6 0 -0.774403 1.159064 -0.598417 9 1 0 -0.422145 2.174313 -0.547129 10 6 0 -2.072137 0.732125 -0.832223 11 1 0 -2.903918 1.363796 -1.105422 12 6 0 -1.003883 -1.562349 -3.345121 13 6 0 -0.004234 -0.747641 -2.598039 14 6 0 -0.024864 0.628209 -2.639861 15 6 0 -1.076211 1.358118 -3.398677 16 6 0 -2.079765 0.524276 -4.136768 17 6 0 -2.046319 -0.809856 -4.113245 18 1 0 0.901957 -1.282329 -2.294851 19 1 0 0.858157 1.214913 -2.371993 20 1 0 -2.834596 1.085978 -4.693315 21 1 0 -2.767432 -1.427990 -4.654021 22 8 0 -1.122121 2.571383 -3.444426 23 8 0 -0.969886 -2.774348 -3.357637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116921 0.000000 3 H 1.095441 1.766738 0.000000 4 C 1.521917 2.164377 2.232936 0.000000 5 H 2.287524 2.731204 2.690775 1.076711 0.000000 6 C 2.355200 2.869941 3.298863 1.388820 2.211395 7 H 3.401730 3.845932 4.309275 2.203398 2.678161 8 C 1.519121 2.163079 2.229355 2.327268 3.366137 9 H 2.287518 2.745332 2.681995 3.364768 4.369150 10 C 2.352466 2.869526 3.294839 2.294743 3.340809 11 H 3.397620 3.837271 4.305729 3.326485 4.339073 12 C 3.790697 4.779431 4.022527 2.786518 2.952583 13 C 2.663038 3.747751 2.670089 2.200000 2.589647 14 C 2.679598 3.770502 2.698504 2.833060 3.568796 15 C 3.789242 4.787945 4.047597 3.784362 4.617650 16 C 4.633134 5.615263 5.027554 4.127398 4.804697 17 C 4.634766 5.613040 5.019230 3.748317 4.163716 18 H 2.737267 3.729550 2.390362 2.414629 2.444757 19 H 2.769009 3.773059 2.453151 3.408225 4.114397 20 H 5.566517 6.494270 6.014382 5.098589 5.811165 21 H 5.571193 6.493376 6.002299 4.516039 4.791697 22 O 4.423703 5.312592 4.658928 4.712592 5.633518 23 O 4.428188 5.303025 4.615964 3.201013 2.948401 6 7 8 9 10 6 C 0.000000 7 H 1.077828 0.000000 8 C 2.295753 3.321821 0.000000 9 H 3.341529 4.332608 1.075847 0.000000 10 C 1.436553 2.231751 1.386022 2.209900 0.000000 11 H 2.237725 2.666549 2.198592 2.669798 1.079585 12 C 2.877066 2.964086 3.873387 4.704234 3.566571 13 C 2.742199 3.336882 2.868304 3.594258 3.095809 14 C 3.058959 3.815622 2.238550 2.632070 2.733071 15 C 3.451707 3.970231 2.823503 3.037318 2.823193 16 C 3.531760 3.631902 3.824507 4.284371 3.311084 17 C 3.289725 3.164484 4.224740 4.925483 3.625393 18 H 3.388469 4.021258 3.412985 4.093428 3.878472 19 H 3.847396 4.728589 2.411212 2.426881 3.345235 20 H 4.325427 4.300378 4.584531 4.918866 3.951529 21 H 3.953644 3.541794 5.207009 5.945042 4.444736 22 O 4.305413 4.871550 3.196142 3.006985 3.333018 23 O 3.459079 3.327720 4.808663 5.717361 4.459599 11 12 13 14 15 11 H 0.000000 12 C 4.145927 0.000000 13 C 3.885131 1.490362 0.000000 14 C 3.344330 2.500882 1.376640 0.000000 15 C 2.932502 2.921853 2.494870 1.487918 0.000000 16 C 3.251628 2.477546 2.879808 2.544435 1.499063 17 C 3.808837 1.497642 2.543586 2.885337 2.480287 18 H 4.785541 2.194015 1.094987 2.151322 3.479014 19 H 3.972352 3.482435 2.155558 1.093481 2.194623 20 H 3.599301 3.490383 3.970301 3.510102 2.200469 21 H 4.517218 2.200313 3.510727 3.975736 3.492637 22 O 3.178681 4.136615 3.603049 2.372177 1.214995 23 O 5.092857 1.212541 2.370024 3.603562 4.134037 16 17 18 19 20 16 C 0.000000 17 C 1.334758 0.000000 18 H 3.942987 3.496014 0.000000 19 H 3.496112 3.945583 2.498816 0.000000 20 H 1.093171 2.133553 5.032229 4.363666 0.000000 21 H 2.133490 1.092947 4.364782 5.033635 2.515172 22 O 2.363698 3.568506 4.502167 2.628997 2.588189 23 O 3.566483 2.364082 2.619051 4.497492 4.490356 21 22 23 21 H 0.000000 22 O 4.490563 0.000000 23 O 2.593157 5.348603 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385983 0.468308 0.524189 2 1 0 3.431265 0.675353 0.189478 3 1 0 2.403846 0.519531 1.618285 4 6 0 1.435292 1.427937 -0.176904 5 1 0 1.377669 2.472503 0.077788 6 6 0 1.020854 0.831024 -1.360440 7 1 0 0.428416 1.294731 -2.132261 8 6 0 1.917119 -0.846619 -0.074864 9 1 0 2.253904 -1.802853 0.285188 10 6 0 1.315526 -0.573376 -1.293257 11 1 0 0.998761 -1.307625 -2.018545 12 6 0 -1.310790 1.266750 0.267778 13 6 0 -0.207317 0.690670 1.087325 14 6 0 0.031368 -0.664782 1.117606 15 6 0 -0.776995 -1.605790 0.296051 16 6 0 -1.876717 -1.009554 -0.529966 17 6 0 -2.121372 0.302533 -0.542267 18 1 0 0.174660 1.341539 1.880710 19 1 0 0.605287 -1.119403 1.929787 20 1 0 -2.460530 -1.724266 -1.115946 21 1 0 -2.925412 0.747506 -1.133920 22 8 0 -0.581179 -2.804901 0.297911 23 8 0 -1.564517 2.452447 0.268080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0719193 1.0332201 0.6778603 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.3902486281 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001898 0.001752 -0.001995 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.445784531836E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0011 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 -0.001870153 -0.000174204 0.001553041 2 1 0.000886355 0.000006020 -0.001536904 3 1 0.000737345 -0.000065548 -0.000482065 4 6 -0.008712461 -0.001776474 0.016538751 5 1 0.000209076 -0.000011415 -0.000467365 6 6 0.004292830 -0.001878827 -0.004622633 7 1 -0.000600543 0.000617342 0.002898599 8 6 -0.007241831 0.001884277 0.014949678 9 1 0.000210447 0.000118968 -0.000120806 10 6 0.001553181 0.002484115 -0.002746260 11 1 -0.000170912 -0.001618759 0.001747815 12 6 0.000427445 -0.000286368 0.000622941 13 6 0.007178996 0.009834624 -0.014586978 14 6 0.006601254 -0.009938555 -0.014252399 15 6 -0.000033723 0.003863938 -0.000036177 16 6 -0.000689012 -0.001959961 -0.000223707 17 6 -0.000867617 0.002310612 -0.000569458 18 1 -0.001583546 -0.000761895 0.000494833 19 1 -0.001410372 0.000514811 0.000482939 20 1 0.000569690 0.000682410 0.000301785 21 1 0.000391466 -0.000698937 0.000536076 22 8 0.000250485 -0.001335133 -0.000356779 23 8 -0.000128401 -0.001811042 -0.000124926 ------------------------------------------------------------------- Cartesian Forces: Max 0.016538751 RMS 0.004603696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010627552 RMS 0.001423597 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -8.81D-04 DEPred=-7.53D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 4.0363D+00 1.0310D+00 Trust test= 1.17D+00 RLast= 3.44D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00569 0.01115 0.01536 0.01767 0.01990 Eigenvalues --- 0.02157 0.02191 0.02475 0.02783 0.03035 Eigenvalues --- 0.03323 0.03463 0.03746 0.03982 0.04254 Eigenvalues --- 0.04583 0.05355 0.05476 0.05748 0.06301 Eigenvalues --- 0.07096 0.07582 0.07783 0.07959 0.08891 Eigenvalues --- 0.09057 0.09320 0.11861 0.13374 0.14492 Eigenvalues --- 0.14696 0.14865 0.16000 0.16066 0.16148 Eigenvalues --- 0.17047 0.19429 0.20253 0.26588 0.28912 Eigenvalues --- 0.30119 0.31655 0.31746 0.31869 0.32582 Eigenvalues --- 0.33714 0.33719 0.33745 0.33856 0.34789 Eigenvalues --- 0.35088 0.35123 0.38258 0.39488 0.44177 Eigenvalues --- 0.45144 0.46014 0.46089 0.49666 0.52976 Eigenvalues --- 0.872871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.59489091D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20028 -0.15203 -0.04825 Iteration 1 RMS(Cart)= 0.01004085 RMS(Int)= 0.00016919 Iteration 2 RMS(Cart)= 0.00011394 RMS(Int)= 0.00013154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013154 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11068 -0.00159 0.00106 -0.00589 -0.00483 2.10584 R2 2.07008 0.00082 -0.00078 0.00302 0.00224 2.07232 R3 2.87601 -0.00047 0.00045 -0.00327 -0.00288 2.87313 R4 2.87072 -0.00016 0.00061 -0.00148 -0.00095 2.86977 R5 2.03469 0.00003 -0.00003 0.00005 0.00001 2.03470 R6 2.62449 -0.00343 0.00036 -0.00685 -0.00644 2.61805 R7 4.15740 0.01063 0.00000 0.00000 0.00000 4.15739 R8 2.03680 -0.00089 0.00147 -0.00299 -0.00134 2.03546 R9 2.71469 0.00030 0.00013 -0.00149 -0.00113 2.71356 R10 5.18201 0.00313 0.00827 -0.02117 -0.01273 5.16928 R11 5.60131 0.00069 0.02799 0.00365 0.03154 5.63285 R12 2.03306 0.00018 -0.00014 0.00053 0.00039 2.03345 R13 2.61920 -0.00261 0.00086 -0.00477 -0.00388 2.61532 R14 4.23025 0.01024 0.00000 0.00000 0.00000 4.23025 R15 2.04012 -0.00140 0.00125 -0.00371 -0.00227 2.03785 R16 5.16476 0.00322 0.01717 -0.00694 0.01030 5.17506 R17 5.33506 0.00136 0.01625 -0.00786 0.00851 5.34357 R18 5.54162 0.00026 0.04244 0.02277 0.06496 5.60658 R19 2.81638 0.00047 -0.00148 0.00212 0.00054 2.81691 R20 2.83013 0.00067 -0.00087 0.00297 0.00208 2.83221 R21 2.29137 0.00181 -0.00059 0.00161 0.00102 2.29239 R22 2.60147 -0.00477 0.00235 -0.00991 -0.00763 2.59384 R23 2.06922 -0.00080 -0.00018 -0.00306 -0.00324 2.06598 R24 2.81176 0.00046 -0.00161 0.00236 0.00058 2.81234 R25 2.06638 -0.00074 -0.00019 -0.00284 -0.00303 2.06335 R26 2.83282 0.00045 -0.00096 0.00168 0.00066 2.83348 R27 2.29601 -0.00133 0.00130 -0.00288 -0.00158 2.29443 R28 2.52233 -0.00075 0.00051 -0.00096 -0.00051 2.52181 R29 2.06579 -0.00020 -0.00040 -0.00091 -0.00131 2.06448 R30 2.06537 -0.00013 -0.00048 -0.00067 -0.00115 2.06422 A1 1.84978 -0.00015 0.00069 -0.00264 -0.00194 1.84784 A2 1.90675 -0.00019 -0.00059 0.00677 0.00617 1.91292 A3 1.90829 -0.00016 -0.00099 0.00629 0.00530 1.91360 A4 2.02729 0.00011 0.00053 -0.00483 -0.00429 2.02300 A5 2.02569 0.00013 0.00065 -0.00398 -0.00334 2.02235 A6 1.74297 0.00024 -0.00051 -0.00009 -0.00067 1.74230 A7 2.13670 -0.00016 0.00082 -0.00022 0.00051 2.13721 A8 1.88386 -0.00024 -0.00083 0.00396 0.00316 1.88702 A9 2.21753 0.00046 -0.00103 0.00133 0.00022 2.21775 A10 2.20106 -0.00024 0.00278 0.00264 0.00486 2.20592 A11 1.89559 0.00067 0.00031 0.00289 0.00303 1.89862 A12 0.92098 0.00288 -0.00272 0.00671 0.00393 0.92491 A13 2.17345 -0.00013 0.00012 -0.00017 -0.00118 2.17227 A14 1.99879 -0.00050 0.01246 0.01911 0.03156 2.03034 A15 1.57088 -0.00036 0.00285 0.00226 0.00500 1.57589 A16 1.30636 0.00062 -0.01236 -0.01612 -0.02836 1.27800 A17 2.14213 -0.00021 0.00068 -0.00246 -0.00184 2.14029 A18 1.88596 -0.00023 -0.00130 0.00495 0.00365 1.88961 A19 2.22093 0.00048 -0.00105 -0.00029 -0.00139 2.21953 A20 1.89956 -0.00002 -0.00052 -0.00231 -0.00293 1.89663 A21 2.18132 -0.00022 0.00178 -0.00234 -0.00091 2.18040 A22 1.54836 -0.00060 -0.00233 -0.00384 -0.00611 1.54225 A23 1.80472 0.00005 -0.00297 0.00035 -0.00262 1.80210 A24 2.19425 0.00048 -0.00038 0.00707 0.00673 2.20098 A25 0.95443 0.00277 -0.00563 0.00214 -0.00355 0.95088 A26 1.32302 0.00211 -0.00769 0.00068 -0.00707 1.31595 A27 2.01752 -0.00028 0.01135 0.01766 0.02897 2.04648 A28 1.58526 0.00033 0.00157 0.00105 0.00237 1.58763 A29 1.45625 -0.00021 0.00101 0.00287 0.00386 1.46011 A30 1.68479 -0.00014 -0.00339 -0.00472 -0.00794 1.67686 A31 2.03678 -0.00070 0.00164 -0.00214 -0.00055 2.03623 A32 2.13267 0.00060 -0.00079 0.00213 0.00141 2.13409 A33 2.11350 0.00009 -0.00082 0.00004 -0.00082 2.11267 A34 1.39080 -0.00040 -0.00195 -0.00458 -0.00660 1.38420 A35 1.56317 0.00036 0.00050 0.00308 0.00366 1.56683 A36 2.04891 -0.00045 -0.00389 -0.01370 -0.01760 2.03131 A37 2.11888 0.00048 -0.00076 0.00113 0.00038 2.11927 A38 2.01192 -0.00065 0.00443 -0.00471 -0.00039 2.01153 A39 2.10463 0.00035 -0.00184 0.00821 0.00619 2.11082 A40 1.59993 0.00061 -0.00098 -0.00136 -0.00237 1.59756 A41 2.00698 -0.00046 -0.00292 -0.01141 -0.01435 1.99263 A42 2.11339 0.00127 -0.00123 0.00294 0.00170 2.11509 A43 2.11378 0.00014 -0.00213 0.00533 0.00303 2.11681 A44 2.01786 -0.00122 0.00441 -0.00418 0.00021 2.01807 A45 1.65901 -0.00039 -0.00318 -0.00477 -0.00801 1.65100 A46 1.81555 -0.00012 -0.00333 0.00061 -0.00273 1.81282 A47 1.61333 0.00051 -0.00101 -0.00168 -0.00288 1.61045 A48 1.53966 -0.00055 -0.00228 -0.00599 -0.00826 1.53141 A49 1.57476 0.00025 -0.00256 0.00331 0.00087 1.57562 A50 2.03897 -0.00109 0.00200 -0.00211 -0.00010 2.03888 A51 2.13620 0.00111 -0.00117 0.00111 -0.00012 2.13609 A52 2.10786 -0.00002 -0.00062 0.00108 0.00034 2.10820 A53 2.13002 0.00011 -0.00082 -0.00049 -0.00135 2.12867 A54 2.01209 -0.00100 0.00244 -0.00582 -0.00337 2.00872 A55 2.14107 0.00089 -0.00160 0.00631 0.00471 2.14578 A56 2.12786 -0.00007 -0.00073 0.00074 0.00002 2.12788 A57 2.01401 -0.00093 0.00237 -0.00670 -0.00433 2.00968 A58 2.14129 0.00100 -0.00164 0.00596 0.00432 2.14561 D1 -1.27064 0.00033 -0.00192 0.01131 0.00940 -1.26123 D2 1.57306 0.00061 -0.00556 0.02784 0.02227 1.59533 D3 0.81965 0.00006 -0.00109 0.00973 0.00864 0.82829 D4 -2.61984 0.00034 -0.00474 0.02627 0.02151 -2.59832 D5 3.01192 0.00046 -0.00036 0.00196 0.00160 3.01352 D6 -0.42757 0.00074 -0.00401 0.01849 0.01447 -0.41310 D7 1.30699 -0.00040 0.00129 -0.01673 -0.01545 1.29154 D8 -1.57480 -0.00064 0.00810 -0.02499 -0.01688 -1.59168 D9 -0.78339 -0.00017 0.00069 -0.01536 -0.01468 -0.79807 D10 2.61801 -0.00041 0.00750 -0.02361 -0.01611 2.60190 D11 -2.97675 -0.00055 0.00004 -0.00701 -0.00699 -2.98373 D12 0.42465 -0.00079 0.00685 -0.01526 -0.00842 0.41623 D13 -3.02070 0.00147 0.01594 0.01969 0.03581 -2.98489 D14 0.28852 -0.00041 -0.00007 -0.01431 -0.01442 0.27410 D15 1.60068 0.00010 0.00207 -0.01006 -0.00807 1.59262 D16 -0.19476 0.00162 0.01247 0.03690 0.04954 -0.14522 D17 3.11445 -0.00026 -0.00355 0.00290 -0.00069 3.11377 D18 -1.85657 0.00025 -0.00140 0.00716 0.00567 -1.85090 D19 -1.09550 -0.00282 -0.00782 -0.02517 -0.03299 -1.12849 D20 1.85296 -0.00059 0.01075 0.01434 0.02524 1.87820 D21 -0.03723 0.00044 -0.00363 -0.00544 -0.00923 -0.04646 D22 -0.00521 -0.00011 0.00464 0.00446 0.00911 0.00390 D23 3.00658 0.00174 0.01083 0.02441 0.03525 3.04182 D24 0.89863 0.00267 -0.00239 0.00577 0.00333 0.90196 D25 1.37942 0.00216 -0.00463 0.00489 0.00024 1.37967 D26 -2.98246 -0.00193 -0.01153 -0.02920 -0.04063 -3.02309 D27 0.02933 -0.00008 -0.00535 -0.00926 -0.01450 0.01484 D28 -2.07862 0.00085 -0.01857 -0.02790 -0.04641 -2.12503 D29 -1.59783 0.00034 -0.02081 -0.02877 -0.04950 -1.64732 D30 -0.88361 -0.00291 0.00644 -0.00304 0.00348 -0.88013 D31 2.12818 -0.00106 0.01263 0.01690 0.02961 2.15779 D32 0.02023 -0.00013 -0.00059 -0.00174 -0.00230 0.01793 D33 0.50103 -0.00064 -0.00283 -0.00261 -0.00539 0.49564 D34 2.12931 -0.00051 0.00274 0.00266 0.00550 2.13481 D35 -2.02328 -0.00005 0.00210 0.00371 0.00589 -2.01739 D36 0.15301 0.00042 -0.00118 0.01053 0.00932 0.16233 D37 0.07269 -0.00085 0.00719 0.01038 0.01792 0.09062 D38 2.20329 -0.00039 0.00655 0.01143 0.01831 2.22160 D39 -1.90361 0.00009 0.00327 0.01825 0.02174 -1.88186 D40 -2.17076 -0.00030 0.00171 0.00231 0.00402 -2.16675 D41 -0.04017 0.00016 0.00106 0.00336 0.00441 -0.03576 D42 2.13612 0.00063 -0.00222 0.01018 0.00784 2.14396 D43 0.06235 -0.00070 0.00599 0.00828 0.01412 0.07647 D44 -1.97594 0.00004 0.00458 0.01069 0.01510 -1.96083 D45 2.20118 -0.00005 0.00512 0.01015 0.01517 2.21635 D46 -0.28098 0.00060 -0.00726 0.00734 0.00011 -0.28087 D47 2.99162 -0.00120 -0.01375 -0.01190 -0.02569 2.96593 D48 -1.57763 -0.00014 -0.00160 0.00940 0.00787 -1.56976 D49 -2.01888 -0.00009 -0.00182 0.00630 0.00446 -2.01442 D50 3.13553 0.00048 -0.00034 -0.00103 -0.00137 3.13416 D51 0.12495 -0.00132 -0.00684 -0.02027 -0.02717 0.09778 D52 1.83888 -0.00026 0.00532 0.00103 0.00639 1.84527 D53 1.39763 -0.00021 0.00510 -0.00207 0.00298 1.40061 D54 -0.04033 0.00016 0.00115 0.00348 0.00458 -0.03575 D55 -2.23464 -0.00019 0.00538 0.00232 0.00765 -2.22699 D56 1.95476 -0.00035 0.00404 0.00282 0.00693 1.96169 D57 -0.23955 -0.00071 0.00827 0.00166 0.01001 -0.22955 D58 -2.28637 0.00088 -0.00328 0.00223 -0.00122 -2.28758 D59 1.80250 0.00053 0.00096 0.00106 0.00186 1.80436 D60 0.92197 0.00050 0.00474 0.00725 0.01191 0.93389 D61 3.07690 0.00030 0.00190 0.00686 0.00872 3.08563 D62 2.77874 0.00083 0.00322 0.00489 0.00815 2.78689 D63 -1.34952 0.00063 0.00038 0.00449 0.00497 -1.34455 D64 -0.02403 0.00029 -0.00227 -0.00317 -0.00528 -0.02932 D65 -1.47437 0.00024 -0.00181 -0.00366 -0.00537 -1.47974 D66 1.99264 -0.00040 -0.00725 -0.02044 -0.02762 1.96502 D67 1.42579 0.00025 -0.00045 0.00068 0.00026 1.42605 D68 -0.02455 0.00020 0.00001 0.00019 0.00018 -0.02437 D69 -2.84072 -0.00043 -0.00543 -0.01659 -0.02207 -2.86279 D70 -1.73886 0.00018 0.00084 0.00154 0.00247 -1.73639 D71 3.09398 0.00012 0.00130 0.00105 0.00239 3.09637 D72 0.27781 -0.00051 -0.00414 -0.01573 -0.01986 0.25795 D73 1.53476 0.00022 0.00453 0.00717 0.01146 1.54622 D74 -1.61372 0.00023 0.00544 0.00832 0.01359 -1.60013 D75 0.00554 -0.00014 0.00249 0.00423 0.00676 0.01230 D76 3.14025 -0.00012 0.00340 0.00539 0.00888 -3.13405 D77 -3.11326 -0.00007 0.00122 0.00336 0.00454 -3.10871 D78 0.02145 -0.00005 0.00213 0.00451 0.00667 0.02812 D79 0.02112 -0.00009 -0.00064 -0.00175 -0.00236 0.01876 D80 -1.31914 0.00036 -0.00111 0.00059 -0.00049 -1.31963 D81 2.12856 -0.00017 -0.00587 -0.01469 -0.02056 2.10800 D82 1.37582 -0.00041 -0.00253 -0.00538 -0.00791 1.36791 D83 0.03556 0.00004 -0.00300 -0.00304 -0.00604 0.02952 D84 -2.79992 -0.00049 -0.00776 -0.01832 -0.02611 -2.82603 D85 -2.10825 0.00008 0.00446 0.00983 0.01431 -2.09394 D86 2.83467 0.00053 0.00399 0.01217 0.01618 2.85085 D87 -0.00081 0.00000 -0.00078 -0.00312 -0.00389 -0.00470 D88 1.53053 -0.00070 0.00052 -0.00573 -0.00527 1.52526 D89 -0.02687 -0.00030 0.00349 0.00191 0.00544 -0.02143 D90 3.13304 -0.00001 -0.00325 -0.00280 -0.00609 3.12695 D91 -1.90124 0.00000 0.00395 0.01027 0.01418 -1.88706 D92 2.82454 0.00039 0.00691 0.01791 0.02489 2.84943 D93 -0.29874 0.00068 0.00017 0.01320 0.01337 -0.28537 D94 -1.23837 -0.00033 -0.00079 0.00499 0.00428 -1.23410 D95 1.90511 -0.00038 -0.00355 0.00048 -0.00305 1.90206 D96 -1.59474 0.00004 0.00127 0.00733 0.00882 -1.58592 D97 1.54875 -0.00001 -0.00149 0.00282 0.00149 1.55024 D98 0.00799 0.00036 -0.00100 0.00247 0.00142 0.00941 D99 -3.13171 0.00030 -0.00376 -0.00205 -0.00591 -3.13762 D100 3.13158 0.00008 0.00560 0.00709 0.01275 -3.13886 D101 -0.00812 0.00003 0.00284 0.00258 0.00542 -0.00270 D102 0.00172 -0.00017 -0.00190 -0.00559 -0.00748 -0.00576 D103 -3.13248 -0.00018 -0.00291 -0.00677 -0.00974 3.14096 D104 3.14128 -0.00011 0.00110 -0.00076 0.00041 -3.14149 D105 0.00707 -0.00012 0.00009 -0.00194 -0.00184 0.00523 Item Value Threshold Converged? Maximum Force 0.003819 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.051970 0.001800 NO RMS Displacement 0.010081 0.001200 NO Predicted change in Energy=-3.071810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011467 -0.009233 -0.049447 2 1 0 -0.044306 -0.003841 1.063507 3 1 0 1.079923 -0.020029 -0.296171 4 6 0 -0.808206 -1.167427 -0.595629 5 1 0 -0.490249 -2.192365 -0.507736 6 6 0 -2.093210 -0.709548 -0.837440 7 1 0 -2.947655 -1.311474 -1.097818 8 6 0 -0.785435 1.157493 -0.606128 9 1 0 -0.438612 2.174756 -0.553388 10 6 0 -2.079428 0.726339 -0.840762 11 1 0 -2.922095 1.351302 -1.090252 12 6 0 -1.003352 -1.560526 -3.343410 13 6 0 -0.000271 -0.747640 -2.598380 14 6 0 -0.017520 0.624218 -2.640100 15 6 0 -1.063265 1.358925 -3.402618 16 6 0 -2.071322 0.529205 -4.139932 17 6 0 -2.045950 -0.804709 -4.110194 18 1 0 0.894022 -1.289086 -2.278506 19 1 0 0.856828 1.211279 -2.351876 20 1 0 -2.823196 1.096940 -4.692981 21 1 0 -2.772391 -1.424490 -4.640630 22 8 0 -1.108030 2.571616 -3.442127 23 8 0 -0.974828 -2.773217 -3.354680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114364 0.000000 3 H 1.096626 1.764335 0.000000 4 C 1.520392 2.165689 2.229626 0.000000 5 H 2.286441 2.730806 2.688725 1.076717 0.000000 6 C 2.353942 2.882642 3.291988 1.385410 2.208379 7 H 3.398723 3.848462 4.304864 2.202313 2.676380 8 C 1.518617 2.164636 2.227598 2.325055 3.364277 9 H 2.286118 2.741552 2.681266 3.362821 4.367664 10 C 2.353527 2.881167 3.291678 2.294002 3.339945 11 H 3.397075 3.841452 4.304330 3.325232 4.337139 12 C 3.779756 4.771158 3.999854 2.782608 2.950176 13 C 2.653760 3.736922 2.645071 2.199998 2.588069 14 C 2.667130 3.756577 2.667102 2.831083 3.564209 15 C 3.777653 4.779297 4.018057 3.785062 4.617396 16 C 4.621687 5.609698 5.000650 4.127481 4.806203 17 C 4.621192 5.604922 4.993354 3.743760 4.162151 18 H 2.717651 3.701535 2.361083 2.396760 2.422343 19 H 2.739610 3.735424 2.406618 3.393373 4.098812 20 H 5.551698 6.486224 5.984472 5.096649 5.811923 21 H 5.552637 6.480576 5.973873 4.504013 4.783160 22 O 4.407304 5.297662 4.626099 4.708809 5.629193 23 O 4.420062 5.296762 4.599622 3.196668 2.945725 6 7 8 9 10 6 C 0.000000 7 H 1.077120 0.000000 8 C 2.291205 3.318546 0.000000 9 H 3.337302 4.329607 1.076054 0.000000 10 C 1.435957 2.229927 1.383967 2.207436 0.000000 11 H 2.235635 2.662909 2.199375 2.670952 1.078383 12 C 2.862140 2.980775 3.863654 4.696327 3.556816 13 C 2.735463 3.355095 2.866196 3.593679 3.095922 14 C 3.055651 3.835521 2.238552 2.633601 2.738523 15 C 3.452464 3.999256 2.817467 3.028842 2.827695 16 C 3.527243 3.662037 3.812613 4.270466 3.305065 17 C 3.274479 3.185010 4.209230 4.910358 3.610321 18 H 3.366912 4.019080 3.406343 4.092694 3.869167 19 H 3.832208 4.734028 2.397406 2.416818 3.337698 20 H 4.319893 4.329104 4.567111 4.897363 3.940829 21 H 3.928954 3.548944 5.185733 5.925086 4.421002 22 O 4.303604 4.894730 3.185388 2.991727 3.334031 23 O 3.441803 3.334991 4.800092 5.711147 4.448238 11 12 13 14 15 11 H 0.000000 12 C 4.151752 0.000000 13 C 3.900906 1.490646 0.000000 14 C 3.371533 2.497922 1.372600 0.000000 15 C 2.966874 2.920666 2.492864 1.488224 0.000000 16 C 3.271118 2.478303 2.880272 2.544922 1.499415 17 C 3.812620 1.498743 2.544336 2.884014 2.479444 18 H 4.790234 2.192654 1.093272 2.149974 3.479449 19 H 3.986421 3.482285 2.152381 1.091878 2.193768 20 H 3.613052 3.492177 3.969728 3.508505 2.197961 21 H 4.509171 2.197905 3.509069 3.973492 3.493019 22 O 3.211123 4.134647 3.599514 2.371670 1.214160 23 O 5.092263 1.213079 2.371648 3.601337 4.133366 16 17 18 19 20 16 C 0.000000 17 C 1.334486 0.000000 18 H 3.945169 3.497591 0.000000 19 H 3.498061 3.947406 2.501718 0.000000 20 H 1.092475 2.135420 5.033937 4.363075 0.000000 21 H 2.135210 1.092340 4.363548 5.035564 2.522485 22 O 2.363537 3.567293 4.501916 2.626752 2.584783 23 O 3.567199 2.364980 2.617900 4.498532 4.492842 21 22 23 21 H 0.000000 22 O 4.491700 0.000000 23 O 2.589201 5.347208 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377001 0.459931 0.527291 2 1 0 3.426102 0.666563 0.213450 3 1 0 2.378354 0.499977 1.623185 4 6 0 1.435487 1.427697 -0.171688 5 1 0 1.379628 2.470489 0.090581 6 6 0 1.012153 0.839792 -1.352585 7 1 0 0.449507 1.316286 -2.137805 8 6 0 1.908345 -0.847209 -0.087481 9 1 0 2.245116 -1.807075 0.263424 10 6 0 1.307144 -0.564612 -1.301590 11 1 0 1.009633 -1.285443 -2.046439 12 6 0 -1.307040 1.264998 0.269877 13 6 0 -0.206053 0.686914 1.091870 14 6 0 0.032262 -0.664546 1.120021 15 6 0 -0.776885 -1.606987 0.300327 16 6 0 -1.875091 -1.011298 -0.528735 17 6 0 -2.115211 0.301304 -0.545221 18 1 0 0.187217 1.343433 1.872616 19 1 0 0.622831 -1.119654 1.917707 20 1 0 -2.453322 -1.728467 -1.115947 21 1 0 -2.910251 0.752136 -1.143442 22 8 0 -0.575318 -2.804295 0.297134 23 8 0 -1.560618 2.451277 0.269135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0717379 1.0373841 0.6802996 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.6929052537 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001200 -0.000181 -0.000011 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.441924630998E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0011 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 -0.000671554 0.000012300 0.001135722 2 1 0.000375586 0.000020630 -0.000657578 3 1 0.000721968 0.000002946 0.000110303 4 6 -0.007305287 -0.003576847 0.016562293 5 1 0.000225832 -0.000184194 -0.000211165 6 6 0.000630947 -0.002782666 -0.001282155 7 1 -0.000349992 0.000282617 0.001174470 8 6 -0.006607381 0.003822666 0.015875111 9 1 0.000268774 0.000216879 -0.000103167 10 6 0.000885809 0.002904721 -0.001721843 11 1 -0.000064288 -0.001125084 0.000553972 12 6 -0.000013718 -0.000857397 -0.000155742 13 6 0.006595527 0.006602738 -0.015442060 14 6 0.006270711 -0.007088154 -0.015201360 15 6 -0.000531742 0.002753998 0.000321707 16 6 -0.000331942 -0.001735731 0.000165847 17 6 -0.000302042 0.001653075 -0.000210283 18 1 -0.000352080 -0.001053004 -0.000037520 19 1 -0.000292554 0.001020680 -0.000141647 20 1 0.000272475 0.000471962 -0.000066072 21 1 0.000128478 -0.000510960 0.000134727 22 8 0.000450191 -0.000158255 -0.000727749 23 8 -0.000003719 -0.000692919 -0.000075811 ------------------------------------------------------------------- Cartesian Forces: Max 0.016562293 RMS 0.004413695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011725330 RMS 0.001483465 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.86D-04 DEPred=-3.07D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 4.0363D+00 5.7175D-01 Trust test= 1.26D+00 RLast= 1.91D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00570 0.01039 0.01556 0.01644 0.01872 Eigenvalues --- 0.02164 0.02170 0.02474 0.02773 0.02995 Eigenvalues --- 0.03395 0.03445 0.03751 0.03958 0.04270 Eigenvalues --- 0.04573 0.05345 0.05510 0.05783 0.06187 Eigenvalues --- 0.07113 0.07524 0.07805 0.07975 0.08833 Eigenvalues --- 0.08920 0.09356 0.11869 0.13339 0.14591 Eigenvalues --- 0.14732 0.14968 0.15647 0.16000 0.16163 Eigenvalues --- 0.17012 0.19402 0.20274 0.26633 0.28949 Eigenvalues --- 0.30279 0.31368 0.31571 0.31778 0.32459 Eigenvalues --- 0.33714 0.33719 0.33748 0.33970 0.34985 Eigenvalues --- 0.35087 0.35375 0.38155 0.39482 0.44199 Eigenvalues --- 0.45422 0.46058 0.46303 0.49325 0.53629 Eigenvalues --- 0.871781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.01942567D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41440 -0.38790 -0.14037 0.11388 Iteration 1 RMS(Cart)= 0.00531890 RMS(Int)= 0.00008464 Iteration 2 RMS(Cart)= 0.00003172 RMS(Int)= 0.00007875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007875 Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000614 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10584 -0.00068 -0.00297 -0.00091 -0.00388 2.10196 R2 2.07232 0.00068 0.00175 0.00164 0.00339 2.07571 R3 2.87313 0.00113 -0.00158 0.00328 0.00172 2.87485 R4 2.86977 0.00107 -0.00088 0.00305 0.00214 2.87191 R5 2.03470 0.00022 0.00006 0.00085 0.00091 2.03561 R6 2.61805 -0.00121 -0.00360 0.00127 -0.00231 2.61574 R7 4.15739 0.01173 0.00000 0.00000 0.00000 4.15740 R8 2.03546 -0.00040 -0.00128 0.00051 -0.00080 2.03466 R9 2.71356 0.00211 -0.00015 0.00812 0.00794 2.72150 R10 5.16928 0.00391 -0.01485 -0.00264 -0.01743 5.15184 R11 5.63285 0.00082 -0.00442 0.00870 0.00426 5.63711 R12 2.03345 0.00029 0.00033 0.00090 0.00122 2.03467 R13 2.61532 -0.00104 -0.00254 0.00095 -0.00164 2.61368 R14 4.23025 0.01151 0.00000 0.00000 -0.00001 4.23024 R15 2.03785 -0.00082 -0.00167 -0.00055 -0.00229 2.03556 R16 5.17506 0.00363 -0.00773 -0.00046 -0.00813 5.16693 R17 5.34357 0.00180 -0.00808 0.00282 -0.00527 5.33830 R18 5.60658 -0.00008 0.00503 0.01053 0.01565 5.62223 R19 2.81691 0.00051 0.00062 0.00184 0.00252 2.81943 R20 2.83221 0.00034 0.00108 0.00094 0.00204 2.83425 R21 2.29239 0.00069 -0.00089 0.00154 0.00065 2.29303 R22 2.59384 -0.00175 -0.00384 0.00058 -0.00323 2.59061 R23 2.06598 0.00022 -0.00143 0.00153 0.00010 2.06608 R24 2.81234 0.00019 0.00110 0.00165 0.00287 2.81521 R25 2.06335 0.00028 -0.00133 0.00171 0.00038 2.06373 R26 2.83348 0.00065 0.00081 0.00085 0.00164 2.83512 R27 2.29443 -0.00015 0.00025 -0.00145 -0.00119 2.29324 R28 2.52181 -0.00041 -0.00056 -0.00080 -0.00136 2.52045 R29 2.06448 0.00009 -0.00058 0.00049 -0.00009 2.06439 R30 2.06422 0.00014 -0.00045 0.00058 0.00013 2.06435 A1 1.84784 -0.00010 -0.00145 -0.00286 -0.00430 1.84354 A2 1.91292 -0.00041 0.00438 -0.00026 0.00408 1.91700 A3 1.91360 -0.00039 0.00402 -0.00067 0.00331 1.91691 A4 2.02300 0.00004 -0.00267 0.00132 -0.00133 2.02167 A5 2.02235 -0.00003 -0.00239 0.00095 -0.00143 2.02092 A6 1.74230 0.00085 -0.00103 0.00165 0.00063 1.74293 A7 2.13721 0.00008 -0.00048 0.00032 -0.00022 2.13699 A8 1.88702 -0.00074 0.00125 -0.00086 0.00041 1.88743 A9 2.21775 0.00061 0.00012 0.00125 0.00135 2.21910 A10 2.20592 -0.00038 0.00175 0.00161 0.00292 2.20884 A11 1.89862 0.00052 0.00083 -0.00016 0.00058 1.89920 A12 0.92491 0.00315 0.00475 0.00094 0.00569 0.93060 A13 2.17227 0.00003 -0.00056 -0.00071 -0.00105 2.17121 A14 2.03034 -0.00101 0.00871 0.00642 0.01513 2.04547 A15 1.57589 -0.00042 0.00143 -0.00186 -0.00042 1.57547 A16 1.27800 0.00097 -0.00717 -0.00558 -0.01282 1.26519 A17 2.14029 -0.00001 -0.00144 -0.00035 -0.00178 2.13851 A18 1.88961 -0.00058 0.00165 -0.00040 0.00117 1.89078 A19 2.21953 0.00058 -0.00045 0.00126 0.00084 2.22038 A20 1.89663 0.00023 -0.00153 -0.00022 -0.00161 1.89502 A21 2.18040 -0.00020 -0.00125 -0.00282 -0.00404 2.17636 A22 1.54225 -0.00031 -0.00214 0.00044 -0.00170 1.54055 A23 1.80210 0.00010 0.00024 0.00207 0.00230 1.80440 A24 2.20098 0.00015 0.00389 0.00359 0.00710 2.20808 A25 0.95088 0.00318 0.00245 0.00019 0.00264 0.95352 A26 1.31595 0.00254 0.00209 -0.00068 0.00138 1.31733 A27 2.04648 -0.00087 0.00811 0.00470 0.01286 2.05935 A28 1.58763 0.00040 0.00049 -0.00051 0.00006 1.58769 A29 1.46011 -0.00020 0.00140 0.00280 0.00419 1.46430 A30 1.67686 -0.00010 -0.00232 -0.00120 -0.00354 1.67332 A31 2.03623 -0.00067 -0.00084 -0.00076 -0.00159 2.03464 A32 2.13409 0.00044 0.00099 0.00039 0.00141 2.13549 A33 2.11267 0.00023 -0.00015 0.00035 0.00017 2.11285 A34 1.38420 -0.00032 -0.00245 -0.00058 -0.00302 1.38117 A35 1.56683 0.00029 0.00125 0.00275 0.00398 1.57081 A36 2.03131 -0.00016 -0.00754 -0.00252 -0.01011 2.02120 A37 2.11927 0.00032 0.00043 -0.00027 0.00013 2.11940 A38 2.01153 -0.00052 -0.00235 -0.00475 -0.00728 2.00425 A39 2.11082 0.00026 0.00449 0.00481 0.00939 2.12021 A40 1.59756 0.00044 -0.00046 -0.00124 -0.00171 1.59585 A41 1.99263 -0.00014 -0.00653 -0.00053 -0.00698 1.98564 A42 2.11509 0.00087 0.00122 0.00081 0.00205 2.11714 A43 2.11681 0.00025 0.00288 0.00499 0.00786 2.12467 A44 2.01807 -0.00104 -0.00193 -0.00574 -0.00780 2.01027 A45 1.65100 -0.00042 -0.00241 -0.00181 -0.00424 1.64675 A46 1.81282 0.00009 0.00030 0.00358 0.00390 1.81672 A47 1.61045 0.00065 -0.00081 -0.00167 -0.00241 1.60804 A48 1.53141 -0.00050 -0.00324 -0.00284 -0.00607 1.52533 A49 1.57562 0.00031 0.00157 0.00537 0.00689 1.58252 A50 2.03888 -0.00109 -0.00103 -0.00125 -0.00229 2.03659 A51 2.13609 0.00100 0.00048 0.00035 0.00084 2.13693 A52 2.10820 0.00009 0.00048 0.00090 0.00146 2.10966 A53 2.12867 0.00045 -0.00015 0.00083 0.00067 2.12935 A54 2.00872 -0.00074 -0.00288 -0.00195 -0.00483 2.00389 A55 2.14578 0.00029 0.00302 0.00113 0.00415 2.14993 A56 2.12788 0.00012 0.00037 0.00063 0.00104 2.12892 A57 2.00968 -0.00060 -0.00333 -0.00200 -0.00535 2.00434 A58 2.14561 0.00048 0.00296 0.00136 0.00430 2.14991 D1 -1.26123 0.00032 0.00568 -0.00321 0.00249 -1.25874 D2 1.59533 0.00025 0.00861 -0.00063 0.00798 1.60332 D3 0.82829 -0.00010 0.00530 -0.00624 -0.00094 0.82736 D4 -2.59832 -0.00017 0.00823 -0.00366 0.00455 -2.59377 D5 3.01352 0.00050 0.00010 -0.00314 -0.00300 3.01052 D6 -0.41310 0.00043 0.00303 -0.00057 0.00249 -0.41061 D7 1.29154 -0.00032 -0.00826 0.00165 -0.00663 1.28491 D8 -1.59168 -0.00037 -0.00720 -0.00048 -0.00769 -1.59938 D9 -0.79807 0.00012 -0.00779 0.00525 -0.00254 -0.80061 D10 2.60190 0.00008 -0.00672 0.00312 -0.00361 2.59829 D11 -2.98373 -0.00052 -0.00240 0.00190 -0.00055 -2.98429 D12 0.41623 -0.00057 -0.00134 -0.00023 -0.00162 0.41462 D13 -2.98489 0.00136 0.01502 0.00761 0.02270 -2.96219 D14 0.27410 -0.00021 -0.00318 0.00093 -0.00228 0.27182 D15 1.59262 0.00049 0.00065 -0.00096 -0.00025 1.59237 D16 -0.14522 0.00115 0.01799 0.01012 0.02818 -0.11704 D17 3.11377 -0.00041 -0.00021 0.00344 0.00320 3.11696 D18 -1.85090 0.00029 0.00363 0.00155 0.00523 -1.84567 D19 -1.12849 -0.00292 -0.01416 -0.00713 -0.02151 -1.15000 D20 1.87820 -0.00110 0.00688 0.00062 0.00732 1.88553 D21 -0.04646 0.00040 -0.00313 -0.00201 -0.00519 -0.05165 D22 0.00390 -0.00029 0.00243 -0.00145 0.00098 0.00489 D23 3.04182 0.00154 0.01292 0.00428 0.01710 3.05892 D24 0.90196 0.00299 0.00455 -0.00097 0.00360 0.90556 D25 1.37967 0.00250 0.00454 -0.00160 0.00286 1.38252 D26 -3.02309 -0.00178 -0.01553 -0.00816 -0.02366 -3.04675 D27 0.01484 0.00005 -0.00503 -0.00243 -0.00755 0.00728 D28 -2.12503 0.00150 -0.01341 -0.00768 -0.02105 -2.14608 D29 -1.64732 0.00101 -0.01342 -0.00831 -0.02179 -1.66911 D30 -0.88013 -0.00341 -0.00315 -0.00170 -0.00489 -0.88501 D31 2.15779 -0.00158 0.00734 0.00403 0.01123 2.16902 D32 0.01793 -0.00013 -0.00104 -0.00122 -0.00227 0.01566 D33 0.49564 -0.00062 -0.00105 -0.00185 -0.00301 0.49262 D34 2.13481 -0.00009 0.00334 0.00226 0.00568 2.14049 D35 -2.01739 0.00020 0.00380 0.00144 0.00529 -2.01210 D36 0.16233 0.00063 0.00727 0.00784 0.01514 0.17747 D37 0.09062 -0.00074 0.00604 0.00387 0.00979 0.10040 D38 2.22160 -0.00044 0.00651 0.00305 0.00939 2.23099 D39 -1.88186 -0.00002 0.00998 0.00946 0.01925 -1.86262 D40 -2.16675 -0.00010 0.00163 0.00328 0.00494 -2.16181 D41 -0.03576 0.00020 0.00209 0.00245 0.00454 -0.03122 D42 2.14396 0.00062 0.00556 0.00886 0.01440 2.15836 D43 0.07647 -0.00057 0.00465 0.00299 0.00754 0.08402 D44 -1.96083 0.00015 0.00559 0.00380 0.00930 -1.95153 D45 2.21635 -0.00008 0.00550 0.00320 0.00866 2.22501 D46 -0.28087 0.00065 -0.00064 0.00131 0.00069 -0.28018 D47 2.96593 -0.00118 -0.01074 -0.00402 -0.01494 2.95099 D48 -1.56976 -0.00051 -0.00017 0.00042 0.00017 -1.56959 D49 -2.01442 -0.00017 -0.00186 -0.00077 -0.00252 -2.01694 D50 3.13416 0.00073 0.00064 -0.00062 0.00006 3.13422 D51 0.09778 -0.00110 -0.00947 -0.00595 -0.01557 0.08220 D52 1.84527 -0.00043 0.00111 -0.00151 -0.00046 1.84481 D53 1.40061 -0.00009 -0.00058 -0.00269 -0.00316 1.39745 D54 -0.03575 0.00020 0.00214 0.00247 0.00460 -0.03115 D55 -2.22699 -0.00029 0.00138 -0.00238 -0.00101 -2.22800 D56 1.96169 -0.00039 0.00134 0.00176 0.00296 1.96465 D57 -0.22955 -0.00088 0.00058 -0.00309 -0.00265 -0.23219 D58 -2.28758 0.00097 0.00160 0.00375 0.00556 -2.28203 D59 1.80436 0.00047 0.00084 -0.00110 -0.00005 1.80431 D60 0.93389 0.00007 0.00372 0.00233 0.00615 0.94004 D61 3.08563 0.00005 0.00360 0.00358 0.00723 3.09285 D62 2.78689 0.00073 0.00274 0.00155 0.00424 2.79113 D63 -1.34455 0.00070 0.00262 0.00281 0.00531 -1.33924 D64 -0.02932 0.00024 -0.00173 -0.00112 -0.00287 -0.03219 D65 -1.47974 0.00017 -0.00156 -0.00412 -0.00569 -1.48543 D66 1.96502 -0.00008 -0.01122 -0.00418 -0.01531 1.94971 D67 1.42605 0.00024 0.00014 0.00179 0.00191 1.42796 D68 -0.02437 0.00017 0.00031 -0.00121 -0.00091 -0.02528 D69 -2.86279 -0.00008 -0.00935 -0.00127 -0.01053 -2.87333 D70 -1.73639 0.00005 0.00060 0.00059 0.00115 -1.73524 D71 3.09637 -0.00001 0.00077 -0.00242 -0.00167 3.09470 D72 0.25795 -0.00026 -0.00889 -0.00248 -0.01129 0.24666 D73 1.54622 0.00029 0.00362 0.00327 0.00696 1.55319 D74 -1.60013 0.00019 0.00433 0.00095 0.00532 -1.59481 D75 0.01230 -0.00014 0.00223 0.00233 0.00458 0.01688 D76 -3.13405 -0.00024 0.00294 0.00001 0.00294 -3.13112 D77 -3.10871 0.00003 0.00176 0.00352 0.00531 -3.10341 D78 0.02812 -0.00007 0.00247 0.00120 0.00367 0.03179 D79 0.01876 -0.00010 -0.00106 -0.00123 -0.00231 0.01645 D80 -1.31963 0.00033 0.00020 -0.00155 -0.00135 -1.32098 D81 2.10800 0.00013 -0.00821 -0.00089 -0.00918 2.09882 D82 1.36791 -0.00034 -0.00323 -0.00015 -0.00340 1.36451 D83 0.02952 0.00009 -0.00197 -0.00047 -0.00244 0.02708 D84 -2.82603 -0.00010 -0.01038 0.00019 -0.01027 -2.83630 D85 -2.09394 -0.00020 0.00558 -0.00178 0.00387 -2.09007 D86 2.85085 0.00023 0.00684 -0.00211 0.00483 2.85569 D87 -0.00470 0.00003 -0.00157 -0.00144 -0.00300 -0.00770 D88 1.52526 -0.00061 -0.00277 -0.00285 -0.00555 1.51971 D89 -0.02143 -0.00035 0.00133 0.00121 0.00252 -0.01891 D90 3.12695 0.00024 -0.00136 0.00247 0.00114 3.12809 D91 -1.88706 -0.00024 0.00599 -0.00188 0.00413 -1.88294 D92 2.84943 0.00002 0.01010 0.00218 0.01220 2.86163 D93 -0.28537 0.00061 0.00740 0.00344 0.01082 -0.27455 D94 -1.23410 -0.00034 0.00283 0.00200 0.00475 -1.22934 D95 1.90206 -0.00026 0.00011 0.00447 0.00454 1.90661 D96 -1.58592 -0.00014 0.00374 0.00315 0.00678 -1.57915 D97 1.55024 -0.00006 0.00101 0.00562 0.00657 1.55680 D98 0.00941 0.00038 0.00118 -0.00012 0.00109 0.01050 D99 -3.13762 0.00046 -0.00155 0.00235 0.00088 -3.13674 D100 -3.13886 -0.00020 0.00384 -0.00136 0.00244 -3.13641 D101 -0.00270 -0.00012 0.00112 0.00110 0.00223 -0.00047 D102 -0.00576 -0.00015 -0.00297 -0.00167 -0.00467 -0.01043 D103 3.14096 -0.00004 -0.00370 0.00084 -0.00286 3.13810 D104 -3.14149 -0.00023 -0.00007 -0.00432 -0.00441 3.13728 D105 0.00523 -0.00012 -0.00080 -0.00182 -0.00260 0.00263 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.020094 0.001800 NO RMS Displacement 0.005325 0.001200 NO Predicted change in Energy=-9.648010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010563 -0.006503 -0.047420 2 1 0 -0.041516 0.001368 1.063643 3 1 0 1.081057 -0.014418 -0.293401 4 6 0 -0.803870 -1.169317 -0.594160 5 1 0 -0.481109 -2.193172 -0.505233 6 6 0 -2.087730 -0.716390 -0.844241 7 1 0 -2.944862 -1.320698 -1.087976 8 6 0 -0.788391 1.157818 -0.609263 9 1 0 -0.443079 2.176243 -0.555817 10 6 0 -2.079391 0.723733 -0.849788 11 1 0 -2.928571 1.340891 -1.091261 12 6 0 -1.007270 -1.560145 -3.343384 13 6 0 -0.001333 -0.747977 -2.598757 14 6 0 -0.016019 0.622187 -2.640922 15 6 0 -1.058915 1.361916 -3.405456 16 6 0 -2.069576 0.532978 -4.141850 17 6 0 -2.049569 -0.800223 -4.108628 18 1 0 0.885055 -1.299719 -2.274325 19 1 0 0.852309 1.215285 -2.346166 20 1 0 -2.816717 1.106106 -4.695657 21 1 0 -2.777349 -1.422359 -4.634589 22 8 0 -1.099518 2.574102 -3.445534 23 8 0 -0.981280 -2.773217 -3.356515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112311 0.000000 3 H 1.098420 1.761247 0.000000 4 C 1.521303 2.167948 2.230963 0.000000 5 H 2.287543 2.733244 2.689276 1.077201 0.000000 6 C 2.354080 2.888285 3.292020 1.384189 2.208403 7 H 3.397706 3.847953 4.306477 2.202412 2.677850 8 C 1.519749 2.166520 2.229067 2.327235 3.366657 9 H 2.286621 2.741164 2.681575 3.365176 4.369873 10 C 2.354771 2.887206 3.292850 2.296940 3.343883 11 H 3.397584 3.843568 4.307036 3.326049 4.338559 12 C 3.783274 4.774190 4.006592 2.784304 2.955109 13 C 2.656924 3.738490 2.650347 2.200000 2.588748 14 C 2.668748 3.756311 2.668276 2.831859 3.564229 15 C 3.780577 4.781113 4.019784 3.791513 4.624263 16 C 4.624108 5.611844 5.003668 4.133512 4.814572 17 C 4.622505 5.605999 4.997426 3.746930 4.169512 18 H 2.719605 3.700459 2.369488 2.385880 2.407146 19 H 2.735971 3.728179 2.403818 3.390985 4.096904 20 H 5.553154 6.487813 5.985656 5.104055 5.822367 21 H 5.551507 6.479324 5.976246 4.503745 4.787322 22 O 4.408966 5.298208 4.625072 4.714968 5.635131 23 O 4.425897 5.302762 4.609433 3.199152 2.952361 6 7 8 9 10 6 C 0.000000 7 H 1.076695 0.000000 8 C 2.292629 3.320027 0.000000 9 H 3.339968 4.332518 1.076702 0.000000 10 C 1.440157 2.232817 1.383099 2.207651 0.000000 11 H 2.236165 2.661641 2.201410 2.676226 1.077172 12 C 2.850444 2.983029 3.861431 4.695683 3.547332 13 C 2.726238 3.357802 2.865240 3.594413 3.089198 14 C 3.051530 3.842468 2.238549 2.635362 2.734223 15 C 3.455088 4.015461 2.816653 3.027016 2.824905 16 C 3.526397 3.678095 3.809335 4.266784 3.297599 17 C 3.265687 3.193240 4.203576 4.905367 3.597690 18 H 3.350054 4.009505 3.407688 4.098721 3.861554 19 H 3.825045 4.736323 2.389985 2.409734 3.328007 20 H 4.322767 4.349846 4.562390 4.890565 3.934535 21 H 3.916722 3.552022 5.178467 5.919049 4.406538 22 O 4.309365 4.912519 3.185451 2.989928 3.334954 23 O 3.430203 3.333427 4.799754 5.712330 4.440516 11 12 13 14 15 11 H 0.000000 12 C 4.144812 0.000000 13 C 3.899312 1.491977 0.000000 14 C 3.376528 2.497720 1.370892 0.000000 15 C 2.975156 2.923177 2.494172 1.489746 0.000000 16 C 3.270579 2.479356 2.880905 2.545159 1.500283 17 C 3.802831 1.499823 2.545136 2.883181 2.480059 18 H 4.787087 2.188973 1.093324 2.154078 3.484649 19 H 3.985676 3.486473 2.155668 1.092081 2.190063 20 H 3.613766 3.494516 3.970014 3.507138 2.195433 21 H 4.495953 2.195308 3.507944 3.972382 3.495135 22 O 3.226275 4.136538 3.599897 2.373045 1.213528 23 O 5.084211 1.213421 2.374045 3.601745 4.136151 16 17 18 19 20 16 C 0.000000 17 C 1.333765 0.000000 18 H 3.946679 3.496596 0.000000 19 H 3.496775 3.948347 2.516243 0.000000 20 H 1.092428 2.137103 5.035272 4.358186 0.000000 21 H 2.137072 1.092407 4.358795 5.036712 2.529509 22 O 2.364754 3.567683 4.507411 2.620042 2.581975 23 O 3.568202 2.366352 2.612573 4.504553 4.495696 21 22 23 21 H 0.000000 22 O 4.494516 0.000000 23 O 2.585373 5.349367 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386854 0.426712 0.523066 2 1 0 3.437487 0.618743 0.212373 3 1 0 2.392063 0.460653 1.620949 4 6 0 1.456183 1.413149 -0.166249 5 1 0 1.415988 2.455152 0.103893 6 6 0 1.015206 0.837789 -1.345434 7 1 0 0.472194 1.328980 -2.134827 8 6 0 1.895182 -0.871226 -0.096010 9 1 0 2.221050 -1.837447 0.249696 10 6 0 1.290223 -0.575260 -1.304063 11 1 0 0.987323 -1.281239 -2.059142 12 6 0 -1.290299 1.280147 0.271351 13 6 0 -0.195254 0.686577 1.092659 14 6 0 0.026077 -0.666080 1.118676 15 6 0 -0.796275 -1.600834 0.300559 16 6 0 -1.887768 -0.989621 -0.527640 17 6 0 -2.109291 0.325496 -0.545571 18 1 0 0.207902 1.346037 1.865921 19 1 0 0.618164 -1.136199 1.906750 20 1 0 -2.474373 -1.702755 -1.111363 21 1 0 -2.896030 0.791155 -1.143530 22 8 0 -0.609344 -2.799874 0.297392 23 8 0 -1.531505 2.469352 0.272761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0706780 1.0387887 0.6800385 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.6765762950 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001055 -0.000751 0.006068 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.440799199362E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0011 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 0.000042063 0.000012669 -0.000665717 2 1 -0.000092435 -0.000010272 -0.000007306 3 1 -0.000046523 0.000002831 0.000060306 4 6 -0.007184965 -0.003081399 0.017006125 5 1 0.000088167 0.000082634 -0.000081633 6 6 -0.000021195 -0.000342609 0.000538651 7 1 -0.000140857 0.000301626 0.000245013 8 6 -0.006824463 0.003689629 0.016467141 9 1 0.000118662 -0.000078957 -0.000118906 10 6 0.001132731 -0.000222613 -0.000482725 11 1 0.000012935 -0.000673853 -0.000115411 12 6 -0.000150664 -0.000414186 -0.000385561 13 6 0.006433250 0.004843370 -0.016134624 14 6 0.006157908 -0.005388158 -0.015676713 15 6 -0.000451943 0.000838658 0.000407454 16 6 -0.000032074 -0.000462076 0.000309301 17 6 0.000175216 0.000260649 -0.000031351 18 1 0.000134298 -0.000301843 -0.000160129 19 1 0.000158841 0.000336570 -0.000266042 20 1 0.000009058 0.000103262 -0.000153249 21 1 -0.000063268 -0.000114322 -0.000033299 22 8 0.000481239 0.000305298 -0.000748509 23 8 0.000064020 0.000313092 0.000027185 ------------------------------------------------------------------- Cartesian Forces: Max 0.017006125 RMS 0.004383601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012052865 RMS 0.001495251 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.13D-04 DEPred=-9.65D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.93D-02 DXNew= 4.0363D+00 2.9783D-01 Trust test= 1.17D+00 RLast= 9.93D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00538 0.01010 0.01584 0.01677 0.01887 Eigenvalues --- 0.02160 0.02181 0.02475 0.02861 0.03045 Eigenvalues --- 0.03400 0.03432 0.03748 0.03972 0.04277 Eigenvalues --- 0.04566 0.05342 0.05526 0.05679 0.05896 Eigenvalues --- 0.07102 0.07236 0.07693 0.07994 0.08615 Eigenvalues --- 0.08904 0.09376 0.11857 0.13326 0.14430 Eigenvalues --- 0.14675 0.14769 0.15615 0.16000 0.16321 Eigenvalues --- 0.17058 0.19218 0.20214 0.26640 0.28979 Eigenvalues --- 0.30541 0.31401 0.31572 0.31779 0.32502 Eigenvalues --- 0.33714 0.33719 0.33750 0.34089 0.34993 Eigenvalues --- 0.35086 0.35306 0.38013 0.39509 0.44237 Eigenvalues --- 0.45526 0.46280 0.46493 0.49551 0.53712 Eigenvalues --- 0.870811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.60092432D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07669 0.03513 -0.17322 0.04322 0.01818 Iteration 1 RMS(Cart)= 0.00252522 RMS(Int)= 0.00003426 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00003396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003396 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10196 0.00000 -0.00119 0.00038 -0.00082 2.10115 R2 2.07571 -0.00006 0.00078 -0.00035 0.00042 2.07614 R3 2.87485 0.00016 -0.00034 -0.00050 -0.00083 2.87401 R4 2.87191 0.00013 -0.00015 -0.00071 -0.00084 2.87107 R5 2.03561 -0.00006 0.00008 -0.00013 -0.00005 2.03556 R6 2.61574 -0.00143 -0.00104 -0.00054 -0.00158 2.61416 R7 4.15740 0.01205 0.00000 0.00000 0.00000 4.15740 R8 2.03466 -0.00037 -0.00069 -0.00005 -0.00077 2.03389 R9 2.72150 -0.00002 0.00045 -0.00035 0.00006 2.72156 R10 5.15184 0.00445 -0.00560 0.00392 -0.00169 5.15015 R11 5.63711 0.00095 -0.00533 0.01235 0.00703 5.64414 R12 2.03467 -0.00004 0.00018 -0.00012 0.00007 2.03474 R13 2.61368 -0.00145 -0.00085 -0.00099 -0.00186 2.61182 R14 4.23024 0.01171 0.00000 0.00000 0.00000 4.23024 R15 2.03556 -0.00050 -0.00084 -0.00043 -0.00131 2.03425 R16 5.16693 0.00399 -0.00514 0.00405 -0.00110 5.16583 R17 5.33830 0.00207 -0.00482 0.00763 0.00278 5.34108 R18 5.62223 -0.00012 -0.00533 0.01104 0.00578 5.62801 R19 2.81943 0.00003 0.00072 0.00032 0.00108 2.82051 R20 2.83425 -0.00030 0.00067 -0.00039 0.00028 2.83453 R21 2.29303 -0.00031 0.00031 -0.00156 -0.00125 2.29178 R22 2.59061 -0.00167 -0.00185 -0.00038 -0.00220 2.58841 R23 2.06608 0.00021 -0.00030 0.00085 0.00055 2.06664 R24 2.81521 -0.00034 0.00081 0.00068 0.00155 2.81676 R25 2.06373 0.00024 -0.00025 0.00093 0.00067 2.06441 R26 2.83512 0.00021 0.00051 0.00018 0.00070 2.83582 R27 2.29324 0.00031 -0.00065 0.00145 0.00080 2.29404 R28 2.52045 -0.00024 -0.00033 -0.00046 -0.00079 2.51966 R29 2.06439 0.00013 -0.00003 0.00030 0.00028 2.06466 R30 2.06435 0.00012 0.00003 0.00028 0.00031 2.06466 A1 1.84354 0.00012 -0.00078 -0.00005 -0.00083 1.84271 A2 1.91700 -0.00060 0.00124 -0.00121 0.00002 1.91702 A3 1.91691 -0.00052 0.00120 -0.00113 0.00007 1.91698 A4 2.02167 0.00016 -0.00077 0.00116 0.00039 2.02206 A5 2.02092 0.00010 -0.00071 0.00098 0.00027 2.02119 A6 1.74293 0.00066 0.00011 0.00003 0.00014 1.74307 A7 2.13699 0.00007 -0.00023 -0.00023 -0.00047 2.13652 A8 1.88743 -0.00069 0.00064 0.00004 0.00066 1.88809 A9 2.21910 0.00058 0.00045 0.00045 0.00089 2.21999 A10 2.20884 -0.00061 -0.00010 0.00197 0.00187 2.21071 A11 1.89920 0.00053 0.00028 -0.00044 -0.00016 1.89904 A12 0.93060 0.00310 0.00181 -0.00132 0.00050 0.93110 A13 2.17121 0.00019 -0.00025 -0.00145 -0.00143 2.16978 A14 2.04547 -0.00130 0.00070 0.00382 0.00453 2.05000 A15 1.57547 -0.00029 -0.00038 -0.00154 -0.00190 1.57357 A16 1.26519 0.00112 -0.00019 -0.00351 -0.00374 1.26145 A17 2.13851 0.00004 -0.00057 -0.00025 -0.00082 2.13769 A18 1.89078 -0.00056 0.00090 0.00008 0.00097 1.89175 A19 2.22038 0.00054 0.00024 0.00075 0.00101 2.22138 A20 1.89502 0.00043 -0.00030 0.00044 0.00017 1.89520 A21 2.17636 -0.00008 -0.00099 -0.00246 -0.00338 2.17299 A22 1.54055 -0.00001 -0.00008 0.00158 0.00149 1.54203 A23 1.80440 0.00017 0.00084 0.00227 0.00312 1.80751 A24 2.20808 -0.00021 0.00144 0.00215 0.00351 2.21159 A25 0.95352 0.00312 0.00166 -0.00137 0.00030 0.95382 A26 1.31733 0.00248 0.00184 -0.00239 -0.00055 1.31678 A27 2.05935 -0.00125 0.00059 0.00185 0.00246 2.06180 A28 1.58769 0.00049 -0.00023 -0.00075 -0.00092 1.58677 A29 1.46430 -0.00029 0.00044 0.00219 0.00263 1.46692 A30 1.67332 -0.00006 -0.00008 -0.00052 -0.00063 1.67268 A31 2.03464 -0.00027 -0.00071 0.00031 -0.00039 2.03425 A32 2.13549 0.00015 0.00052 -0.00050 0.00001 2.13551 A33 2.11285 0.00012 0.00018 0.00017 0.00035 2.11320 A34 1.38117 -0.00027 -0.00036 0.00034 0.00000 1.38117 A35 1.57081 0.00011 0.00055 0.00170 0.00224 1.57305 A36 2.02120 0.00008 -0.00154 -0.00013 -0.00170 2.01950 A37 2.11940 0.00024 0.00029 -0.00040 -0.00011 2.11929 A38 2.00425 -0.00019 -0.00204 -0.00144 -0.00351 2.00074 A39 2.12021 -0.00001 0.00204 0.00112 0.00323 2.12344 A40 1.59585 0.00019 -0.00008 -0.00168 -0.00176 1.59410 A41 1.98564 0.00014 -0.00125 0.00180 0.00057 1.98621 A42 2.11714 0.00055 0.00074 0.00034 0.00109 2.11823 A43 2.12467 0.00004 0.00165 0.00147 0.00315 2.12782 A44 2.01027 -0.00053 -0.00200 -0.00224 -0.00428 2.00599 A45 1.64675 -0.00042 -0.00021 -0.00131 -0.00151 1.64524 A46 1.81672 0.00016 0.00107 0.00366 0.00474 1.82146 A47 1.60804 0.00078 -0.00018 -0.00160 -0.00174 1.60629 A48 1.52533 -0.00052 -0.00068 -0.00210 -0.00277 1.52256 A49 1.58252 0.00029 0.00145 0.00523 0.00666 1.58918 A50 2.03659 -0.00065 -0.00084 -0.00050 -0.00134 2.03525 A51 2.13693 0.00073 0.00043 -0.00004 0.00040 2.13733 A52 2.10966 -0.00008 0.00035 0.00053 0.00092 2.11058 A53 2.12935 0.00027 0.00017 0.00033 0.00050 2.12985 A54 2.00389 -0.00018 -0.00155 -0.00010 -0.00165 2.00224 A55 2.14993 -0.00009 0.00137 -0.00022 0.00116 2.15109 A56 2.12892 -0.00013 0.00032 -0.00008 0.00024 2.12915 A57 2.00434 0.00001 -0.00167 0.00001 -0.00166 2.00267 A58 2.14991 0.00012 0.00135 0.00007 0.00142 2.15133 D1 -1.25874 0.00017 0.00189 -0.00304 -0.00115 -1.25990 D2 1.60332 0.00013 0.00481 -0.00207 0.00275 1.60607 D3 0.82736 -0.00002 0.00128 -0.00323 -0.00195 0.82541 D4 -2.59377 -0.00006 0.00421 -0.00225 0.00195 -2.59182 D5 3.01052 0.00066 0.00005 -0.00136 -0.00131 3.00921 D6 -0.41061 0.00062 0.00297 -0.00038 0.00260 -0.40801 D7 1.28491 -0.00013 -0.00269 0.00313 0.00043 1.28534 D8 -1.59938 -0.00023 -0.00500 0.00085 -0.00415 -1.60353 D9 -0.80061 0.00005 -0.00210 0.00338 0.00128 -0.79933 D10 2.59829 -0.00005 -0.00441 0.00110 -0.00330 2.59499 D11 -2.98429 -0.00067 -0.00082 0.00138 0.00055 -2.98374 D12 0.41462 -0.00078 -0.00313 -0.00090 -0.00403 0.41058 D13 -2.96219 0.00107 0.00080 0.00222 0.00299 -2.95920 D14 0.27182 -0.00028 -0.00169 0.00140 -0.00030 0.27152 D15 1.59237 0.00055 -0.00145 -0.00104 -0.00248 1.58989 D16 -0.11704 0.00091 0.00376 0.00311 0.00685 -0.11019 D17 3.11696 -0.00044 0.00127 0.00229 0.00357 3.12053 D18 -1.84567 0.00039 0.00151 -0.00015 0.00139 -1.84428 D19 -1.15000 -0.00271 -0.00293 -0.00164 -0.00458 -1.15459 D20 1.88553 -0.00115 -0.00005 -0.00060 -0.00072 1.88481 D21 -0.05165 0.00033 -0.00028 -0.00073 -0.00099 -0.05264 D22 0.00489 -0.00030 -0.00038 -0.00199 -0.00237 0.00251 D23 3.05892 0.00135 0.00185 -0.00029 0.00152 3.06044 D24 0.90556 0.00299 0.00148 -0.00291 -0.00142 0.90414 D25 1.38252 0.00248 0.00181 -0.00380 -0.00200 1.38052 D26 -3.04675 -0.00157 -0.00274 -0.00301 -0.00577 -3.05252 D27 0.00728 0.00008 -0.00051 -0.00131 -0.00188 0.00540 D28 -2.14608 0.00173 -0.00088 -0.00393 -0.00482 -2.15090 D29 -1.66911 0.00121 -0.00055 -0.00482 -0.00541 -1.67452 D30 -0.88501 -0.00341 -0.00211 0.00000 -0.00213 -0.88714 D31 2.16902 -0.00176 0.00011 0.00170 0.00176 2.17078 D32 0.01566 -0.00012 -0.00025 -0.00092 -0.00118 0.01448 D33 0.49262 -0.00063 0.00008 -0.00181 -0.00176 0.49086 D34 2.14049 0.00001 0.00023 0.00154 0.00177 2.14226 D35 -2.01210 0.00025 0.00045 0.00070 0.00115 -2.01095 D36 0.17747 0.00033 0.00267 0.00298 0.00565 0.18312 D37 0.10040 -0.00059 0.00048 0.00151 0.00190 0.10230 D38 2.23099 -0.00034 0.00070 0.00068 0.00128 2.23227 D39 -1.86262 -0.00026 0.00292 0.00295 0.00578 -1.85684 D40 -2.16181 -0.00006 0.00030 0.00264 0.00295 -2.15886 D41 -0.03122 0.00019 0.00052 0.00181 0.00233 -0.02889 D42 2.15836 0.00026 0.00273 0.00408 0.00683 2.16519 D43 0.08402 -0.00041 0.00026 0.00108 0.00136 0.08537 D44 -1.95153 -0.00009 0.00096 0.00076 0.00174 -1.94979 D45 2.22501 -0.00020 0.00075 0.00043 0.00119 2.22620 D46 -0.28018 0.00075 0.00230 0.00174 0.00404 -0.27614 D47 2.95099 -0.00094 0.00025 0.00030 0.00049 2.95148 D48 -1.56959 -0.00061 0.00129 0.00074 0.00201 -1.56757 D49 -2.01694 -0.00007 0.00077 0.00010 0.00089 -2.01606 D50 3.13422 0.00075 -0.00001 -0.00048 -0.00048 3.13374 D51 0.08220 -0.00095 -0.00206 -0.00192 -0.00403 0.07817 D52 1.84481 -0.00061 -0.00101 -0.00148 -0.00250 1.84231 D53 1.39745 -0.00008 -0.00154 -0.00212 -0.00363 1.39382 D54 -0.03115 0.00018 0.00052 0.00181 0.00233 -0.02882 D55 -2.22800 -0.00002 -0.00094 0.00044 -0.00050 -2.22850 D56 1.96465 -0.00037 -0.00029 0.00160 0.00126 1.96592 D57 -0.23219 -0.00057 -0.00175 0.00023 -0.00156 -0.23376 D58 -2.28203 0.00077 0.00137 0.00299 0.00443 -2.27759 D59 1.80431 0.00056 -0.00009 0.00162 0.00160 1.80591 D60 0.94004 0.00015 0.00030 0.00156 0.00190 0.94194 D61 3.09285 -0.00005 0.00094 0.00261 0.00356 3.09642 D62 2.79113 0.00099 0.00022 0.00115 0.00136 2.79249 D63 -1.33924 0.00080 0.00086 0.00220 0.00302 -1.33621 D64 -0.03219 0.00018 -0.00009 -0.00035 -0.00048 -0.03267 D65 -1.48543 0.00027 -0.00046 -0.00272 -0.00320 -1.48863 D66 1.94971 0.00016 -0.00201 -0.00033 -0.00232 1.94739 D67 1.42796 0.00011 0.00032 0.00172 0.00202 1.42998 D68 -0.02528 0.00021 -0.00005 -0.00065 -0.00070 -0.02598 D69 -2.87333 0.00009 -0.00160 0.00173 0.00017 -2.87315 D70 -1.73524 -0.00009 0.00009 0.00080 0.00086 -1.73438 D71 3.09470 0.00001 -0.00027 -0.00157 -0.00186 3.09284 D72 0.24666 -0.00011 -0.00182 0.00081 -0.00098 0.24567 D73 1.55319 0.00024 0.00038 0.00107 0.00151 1.55469 D74 -1.59481 0.00017 0.00020 0.00058 0.00081 -1.59399 D75 0.01688 -0.00020 0.00032 0.00085 0.00117 0.01805 D76 -3.13112 -0.00027 0.00014 0.00035 0.00047 -3.13064 D77 -3.10341 0.00000 0.00053 0.00176 0.00231 -3.10109 D78 0.03179 -0.00008 0.00036 0.00127 0.00162 0.03340 D79 0.01645 -0.00011 -0.00025 -0.00097 -0.00122 0.01522 D80 -1.32098 0.00039 0.00020 -0.00163 -0.00143 -1.32241 D81 2.09882 0.00022 -0.00117 0.00059 -0.00061 2.09821 D82 1.36451 -0.00039 -0.00036 0.00056 0.00019 1.36471 D83 0.02708 0.00011 0.00008 -0.00010 -0.00001 0.02707 D84 -2.83630 -0.00005 -0.00129 0.00212 0.00081 -2.83550 D85 -2.09007 -0.00029 0.00050 -0.00243 -0.00192 -2.09199 D86 2.85569 0.00021 0.00095 -0.00309 -0.00212 2.85356 D87 -0.00770 0.00005 -0.00042 -0.00087 -0.00130 -0.00900 D88 1.51971 -0.00062 -0.00119 -0.00248 -0.00364 1.51607 D89 -0.01891 -0.00041 -0.00031 0.00068 0.00036 -0.01855 D90 3.12809 0.00027 0.00045 0.00271 0.00317 3.13126 D91 -1.88294 -0.00039 0.00068 -0.00403 -0.00335 -1.88629 D92 2.86163 -0.00018 0.00157 -0.00087 0.00065 2.86228 D93 -0.27455 0.00050 0.00232 0.00116 0.00346 -0.27109 D94 -1.22934 -0.00036 0.00112 0.00119 0.00227 -1.22707 D95 1.90661 -0.00029 0.00115 0.00284 0.00397 1.91058 D96 -1.57915 -0.00021 0.00111 0.00232 0.00337 -1.57577 D97 1.55680 -0.00014 0.00114 0.00397 0.00507 1.56188 D98 0.01050 0.00042 0.00057 -0.00050 0.00008 0.01058 D99 -3.13674 0.00049 0.00060 0.00115 0.00178 -3.13496 D100 -3.13641 -0.00025 -0.00017 -0.00250 -0.00268 -3.13910 D101 -0.00047 -0.00018 -0.00014 -0.00085 -0.00098 -0.00145 D102 -0.01043 -0.00013 -0.00060 -0.00027 -0.00088 -0.01131 D103 3.13810 -0.00005 -0.00040 0.00027 -0.00011 3.13799 D104 3.13728 -0.00020 -0.00064 -0.00206 -0.00272 3.13457 D105 0.00263 -0.00013 -0.00044 -0.00152 -0.00195 0.00068 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.013516 0.001800 NO RMS Displacement 0.002525 0.001200 NO Predicted change in Energy=-2.144156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010618 -0.005869 -0.048912 2 1 0 -0.038031 0.002841 1.061867 3 1 0 1.080783 -0.012651 -0.297348 4 6 0 -0.803750 -1.169833 -0.592064 5 1 0 -0.478487 -2.192942 -0.503990 6 6 0 -2.087453 -0.718975 -0.842072 7 1 0 -2.945594 -1.322984 -1.081156 8 6 0 -0.791057 1.156766 -0.609163 9 1 0 -0.445758 2.175328 -0.557578 10 6 0 -2.080302 0.721169 -0.850716 11 1 0 -2.931974 1.333739 -1.092001 12 6 0 -1.008813 -1.559295 -3.342505 13 6 0 -0.002480 -0.747428 -2.596943 14 6 0 -0.015888 0.621561 -2.639868 15 6 0 -1.057215 1.363596 -3.405903 16 6 0 -2.068192 0.534625 -4.142576 17 6 0 -2.049988 -0.798161 -4.108367 18 1 0 0.882242 -1.303017 -2.273548 19 1 0 0.851457 1.217116 -2.345850 20 1 0 -2.812609 1.109465 -4.698560 21 1 0 -2.777558 -1.421089 -4.634022 22 8 0 -1.094119 2.576227 -3.448875 23 8 0 -0.982913 -2.771697 -3.356548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111879 0.000000 3 H 1.098644 1.760526 0.000000 4 C 1.520862 2.167251 2.231007 0.000000 5 H 2.286833 2.732650 2.688437 1.077174 0.000000 6 C 2.353619 2.888967 3.291403 1.383355 2.208087 7 H 3.396985 3.847633 4.306162 2.202308 2.678911 8 C 1.519303 2.165856 2.229024 2.326696 3.365903 9 H 2.285748 2.740173 2.680541 3.364439 4.368721 10 C 2.354447 2.888743 3.291985 2.296165 3.343363 11 H 3.397268 3.845171 4.306559 3.323725 4.336223 12 C 3.781551 4.772964 4.003935 2.785437 2.956336 13 C 2.653778 3.735112 2.646033 2.200000 2.587769 14 C 2.665975 3.753152 2.663139 2.832547 3.563341 15 C 3.779562 4.780310 4.015994 3.794760 4.626553 16 C 4.622950 5.611646 5.000133 4.136439 4.817270 17 C 4.620930 5.605434 4.994258 3.749085 4.172117 18 H 2.718699 3.698265 2.368507 2.384890 2.403099 19 H 2.734707 3.725344 2.400266 3.393081 4.097523 20 H 5.552820 6.488869 5.982333 5.108231 5.826529 21 H 5.549775 6.478868 5.973042 4.505161 4.789431 22 O 4.409922 5.299475 4.622186 4.720026 5.638823 23 O 4.424631 5.302194 4.607589 3.200069 2.954063 6 7 8 9 10 6 C 0.000000 7 H 1.076287 0.000000 8 C 2.292006 3.318730 0.000000 9 H 3.339624 4.331455 1.076736 0.000000 10 C 1.440188 2.231681 1.382116 2.207315 0.000000 11 H 2.233677 2.656780 2.201813 2.678646 1.076478 12 C 2.849872 2.986748 3.859477 4.692575 3.543673 13 C 2.725343 3.360178 2.863402 3.591379 3.086005 14 C 3.052947 3.846299 2.238547 2.633422 2.733640 15 C 3.460018 4.023449 2.816980 3.024193 2.826376 16 C 3.530610 3.686846 3.808299 4.263379 3.297163 17 C 3.267469 3.200243 4.201318 4.901356 3.594659 18 H 3.348032 4.009305 3.408906 4.099637 3.859851 19 H 3.827138 4.740164 2.391145 2.408081 3.328152 20 H 4.329150 4.361205 4.562026 4.887308 3.936109 21 H 3.917664 3.558190 5.176003 5.915141 4.403276 22 O 4.317463 4.923200 3.189150 2.990098 3.341290 23 O 3.428741 3.335910 4.797682 5.709275 4.436617 11 12 13 14 15 11 H 0.000000 12 C 4.139198 0.000000 13 C 3.895900 1.492548 0.000000 14 C 3.377372 2.497145 1.369727 0.000000 15 C 2.978214 2.923980 2.494655 1.490566 0.000000 16 C 3.269665 2.479294 2.880938 2.545121 1.500652 17 C 3.797547 1.499971 2.545440 2.882648 2.480373 18 H 4.785058 2.187336 1.093617 2.155187 3.486338 19 H 3.987491 3.487461 2.156777 1.092438 2.188195 20 H 3.615497 3.494974 3.970097 3.506837 2.194756 21 H 4.489859 2.194442 3.507787 3.971888 3.496045 22 O 3.236718 4.137769 3.600575 2.374403 1.213952 23 O 5.077560 1.212760 2.374008 3.600412 4.136255 16 17 18 19 20 16 C 0.000000 17 C 1.333349 0.000000 18 H 3.946550 3.495628 0.000000 19 H 3.495478 3.947935 2.521358 0.000000 20 H 1.092573 2.137512 5.035145 4.355711 0.000000 21 H 2.137647 1.092571 4.356595 5.036428 2.531620 22 O 2.366047 3.568628 4.509538 2.617081 2.581920 23 O 3.567553 2.366162 2.609351 4.505225 4.495798 21 22 23 21 H 0.000000 22 O 4.496340 0.000000 23 O 2.583957 5.349876 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390993 0.391479 0.525222 2 1 0 3.445014 0.568697 0.218778 3 1 0 2.393965 0.421577 1.623450 4 6 0 1.477824 1.394027 -0.163283 5 1 0 1.452031 2.435219 0.111598 6 6 0 1.029071 0.829356 -1.343722 7 1 0 0.497646 1.330154 -2.134407 8 6 0 1.882022 -0.896410 -0.099737 9 1 0 2.192371 -1.868261 0.244573 10 6 0 1.280964 -0.588118 -1.305527 11 1 0 0.967309 -1.283854 -2.064721 12 6 0 -1.271748 1.297083 0.271588 13 6 0 -0.184586 0.687011 1.092313 14 6 0 0.017062 -0.667565 1.117080 15 6 0 -0.818641 -1.591449 0.298650 16 6 0 -1.901413 -0.963328 -0.529012 17 6 0 -2.103822 0.354455 -0.546347 18 1 0 0.225386 1.342687 1.865623 19 1 0 0.601645 -1.150147 1.903717 20 1 0 -2.498877 -1.668858 -1.111232 21 1 0 -2.883475 0.833169 -1.143578 22 8 0 -0.650423 -2.793689 0.297414 23 8 0 -1.497000 2.488735 0.275442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0698067 1.0393277 0.6799560 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.6797332415 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000745 0.000127 0.006961 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.440519496024E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0011 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 0.000296752 0.000010819 -0.000306122 2 1 -0.000113366 -0.000015140 0.000254012 3 1 -0.000111476 0.000004850 0.000081824 4 6 -0.006677860 -0.003606811 0.016963287 5 1 0.000019672 0.000014077 0.000022099 6 6 -0.000440590 -0.000418949 0.000595444 7 1 -0.000211080 0.000068117 0.000060523 8 6 -0.006210409 0.004363690 0.016235848 9 1 0.000039847 -0.000015266 -0.000037604 10 6 0.000458809 -0.000359269 -0.000141360 11 1 -0.000102388 -0.000218155 -0.000244140 12 6 -0.000147444 0.000683165 -0.000304315 13 6 0.006535721 0.003651482 -0.016711920 14 6 0.006028827 -0.003923557 -0.016088273 15 6 -0.000308894 0.000944614 0.000296472 16 6 0.000039949 0.000379885 0.000308352 17 6 0.000180686 -0.000301719 -0.000017499 18 1 0.000166406 -0.000000943 -0.000075598 19 1 0.000188460 0.000021205 -0.000154855 20 1 -0.000063182 -0.000033950 -0.000102601 21 1 -0.000087586 0.000048361 -0.000060627 22 8 0.000449599 -0.000690970 -0.000610384 23 8 0.000069548 -0.000605539 0.000037437 ------------------------------------------------------------------- Cartesian Forces: Max 0.016963287 RMS 0.004369836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012281382 RMS 0.001517509 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -2.80D-05 DEPred=-2.14D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 4.0363D+00 9.9423D-02 Trust test= 1.30D+00 RLast= 3.31D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00480 0.00961 0.01554 0.01771 0.01961 Eigenvalues --- 0.02118 0.02197 0.02468 0.02792 0.03007 Eigenvalues --- 0.03344 0.03426 0.03559 0.03765 0.04014 Eigenvalues --- 0.04320 0.04616 0.05491 0.05563 0.05986 Eigenvalues --- 0.06762 0.07121 0.07588 0.07993 0.08731 Eigenvalues --- 0.08934 0.09456 0.11839 0.13394 0.13439 Eigenvalues --- 0.14682 0.14798 0.15981 0.16004 0.16518 Eigenvalues --- 0.17125 0.19373 0.20306 0.26655 0.28984 Eigenvalues --- 0.30791 0.31425 0.31770 0.32211 0.32978 Eigenvalues --- 0.33716 0.33718 0.33752 0.33845 0.34978 Eigenvalues --- 0.35087 0.35410 0.38186 0.39615 0.44308 Eigenvalues --- 0.45826 0.46163 0.47612 0.50123 0.64689 Eigenvalues --- 0.872071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.17392600D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46658 -0.29820 -0.24312 0.05423 0.02051 Iteration 1 RMS(Cart)= 0.00349295 RMS(Int)= 0.00002113 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001959 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10115 0.00026 -0.00074 0.00089 0.00016 2.10130 R2 2.07614 -0.00013 0.00064 -0.00059 0.00005 2.07619 R3 2.87401 0.00063 0.00009 -0.00022 -0.00013 2.87388 R4 2.87107 0.00060 0.00000 -0.00023 -0.00022 2.87085 R5 2.03556 -0.00001 0.00013 -0.00012 0.00001 2.03558 R6 2.61416 -0.00079 -0.00064 -0.00016 -0.00080 2.61336 R7 4.15740 0.01228 0.00000 0.00000 0.00000 4.15740 R8 2.03389 -0.00015 -0.00051 0.00016 -0.00037 2.03352 R9 2.72156 0.00049 0.00142 -0.00037 0.00102 2.72258 R10 5.15015 0.00453 -0.00318 0.00245 -0.00076 5.14939 R11 5.64414 0.00090 -0.00036 0.01091 0.01056 5.65470 R12 2.03474 0.00000 0.00021 -0.00009 0.00013 2.03487 R13 2.61182 -0.00070 -0.00090 -0.00035 -0.00125 2.61057 R14 4.23024 0.01189 0.00000 0.00000 0.00000 4.23024 R15 2.03425 -0.00019 -0.00092 0.00014 -0.00081 2.03344 R16 5.16583 0.00409 -0.00382 0.00285 -0.00100 5.16483 R17 5.34108 0.00208 -0.00133 0.00755 0.00619 5.34726 R18 5.62801 -0.00010 -0.00274 0.00978 0.00710 5.63511 R19 2.82051 -0.00005 0.00101 0.00022 0.00125 2.82175 R20 2.83453 -0.00027 0.00039 -0.00020 0.00019 2.83473 R21 2.29178 0.00061 -0.00044 0.00177 0.00134 2.29312 R22 2.58841 -0.00094 -0.00120 -0.00040 -0.00158 2.58683 R23 2.06664 0.00011 0.00054 0.00018 0.00072 2.06736 R24 2.81676 -0.00067 0.00128 -0.00031 0.00100 2.81776 R25 2.06441 0.00012 0.00063 0.00022 0.00085 2.06525 R26 2.83582 -0.00001 0.00062 -0.00062 0.00000 2.83583 R27 2.29404 -0.00068 0.00013 -0.00198 -0.00185 2.29219 R28 2.51966 0.00014 -0.00059 0.00054 -0.00005 2.51961 R29 2.06466 0.00008 0.00025 0.00020 0.00045 2.06512 R30 2.06466 0.00006 0.00030 0.00013 0.00043 2.06509 A1 1.84271 0.00013 -0.00101 0.00036 -0.00065 1.84206 A2 1.91702 -0.00060 0.00022 -0.00083 -0.00061 1.91641 A3 1.91698 -0.00052 0.00021 -0.00047 -0.00026 1.91672 A4 2.02206 0.00010 0.00026 0.00057 0.00084 2.02289 A5 2.02119 0.00004 0.00011 0.00056 0.00067 2.02186 A6 1.74307 0.00078 0.00030 -0.00035 -0.00004 1.74303 A7 2.13652 0.00014 -0.00035 -0.00033 -0.00067 2.13585 A8 1.88809 -0.00075 0.00022 -0.00021 0.00000 1.88810 A9 2.21999 0.00054 0.00072 -0.00007 0.00066 2.22065 A10 2.21071 -0.00066 0.00074 0.00203 0.00285 2.21356 A11 1.89904 0.00054 -0.00021 -0.00059 -0.00079 1.89825 A12 0.93110 0.00319 0.00103 -0.00081 0.00022 0.93132 A13 2.16978 0.00024 -0.00076 -0.00133 -0.00192 2.16786 A14 2.05000 -0.00141 0.00128 0.00359 0.00486 2.05486 A15 1.57357 -0.00025 -0.00158 -0.00161 -0.00318 1.57040 A16 1.26145 0.00116 -0.00077 -0.00333 -0.00411 1.25733 A17 2.13769 0.00014 -0.00058 -0.00002 -0.00060 2.13709 A18 1.89175 -0.00067 0.00050 -0.00037 0.00012 1.89187 A19 2.22138 0.00050 0.00081 0.00037 0.00118 2.22257 A20 1.89520 0.00042 0.00009 0.00041 0.00050 1.89570 A21 2.17299 0.00007 -0.00232 -0.00171 -0.00398 2.16901 A22 1.54203 0.00000 0.00107 0.00165 0.00271 1.54474 A23 1.80751 0.00008 0.00227 0.00245 0.00472 1.81223 A24 2.21159 -0.00035 0.00232 0.00140 0.00373 2.21532 A25 0.95382 0.00319 0.00123 -0.00095 0.00029 0.95411 A26 1.31678 0.00255 0.00104 -0.00219 -0.00113 1.31565 A27 2.06180 -0.00139 0.00021 0.00098 0.00118 2.06298 A28 1.58677 0.00055 -0.00073 -0.00087 -0.00156 1.58521 A29 1.46692 -0.00031 0.00155 0.00242 0.00397 1.47090 A30 1.67268 -0.00009 -0.00001 -0.00099 -0.00102 1.67167 A31 2.03425 -0.00028 -0.00054 0.00023 -0.00030 2.03395 A32 2.13551 0.00014 0.00020 -0.00052 -0.00034 2.13517 A33 2.11320 0.00014 0.00033 0.00028 0.00061 2.11381 A34 1.38117 -0.00026 0.00016 0.00047 0.00064 1.38182 A35 1.57305 0.00009 0.00140 0.00188 0.00328 1.57633 A36 2.01950 0.00010 -0.00079 -0.00071 -0.00153 2.01797 A37 2.11929 0.00023 0.00000 -0.00032 -0.00032 2.11897 A38 2.00074 -0.00006 -0.00317 0.00026 -0.00290 1.99784 A39 2.12344 -0.00013 0.00273 -0.00049 0.00227 2.12571 A40 1.59410 0.00018 -0.00086 -0.00185 -0.00271 1.59139 A41 1.98621 0.00017 0.00047 0.00172 0.00220 1.98841 A42 2.11823 0.00040 0.00082 0.00012 0.00095 2.11918 A43 2.12782 -0.00007 0.00271 -0.00020 0.00253 2.13035 A44 2.00599 -0.00028 -0.00367 -0.00033 -0.00399 2.00200 A45 1.64524 -0.00037 -0.00055 -0.00174 -0.00229 1.64295 A46 1.82146 0.00009 0.00333 0.00441 0.00774 1.82920 A47 1.60629 0.00088 -0.00092 -0.00176 -0.00268 1.60362 A48 1.52256 -0.00048 -0.00149 -0.00286 -0.00435 1.51821 A49 1.58918 0.00015 0.00440 0.00596 0.01035 1.59952 A50 2.03525 -0.00044 -0.00116 0.00039 -0.00077 2.03448 A51 2.13733 0.00061 0.00043 -0.00050 -0.00006 2.13727 A52 2.11058 -0.00018 0.00070 0.00009 0.00079 2.11137 A53 2.12985 0.00024 0.00051 -0.00027 0.00025 2.13010 A54 2.00224 -0.00003 -0.00151 0.00064 -0.00087 2.00137 A55 2.15109 -0.00021 0.00100 -0.00037 0.00062 2.15171 A56 2.12915 -0.00016 0.00034 -0.00016 0.00018 2.12934 A57 2.00267 0.00018 -0.00152 0.00068 -0.00084 2.00183 A58 2.15133 -0.00003 0.00117 -0.00052 0.00065 2.15199 D1 -1.25990 0.00024 -0.00071 -0.00168 -0.00239 -1.26228 D2 1.60607 0.00007 0.00153 -0.00381 -0.00229 1.60378 D3 0.82541 0.00002 -0.00168 -0.00144 -0.00312 0.82228 D4 -2.59182 -0.00015 0.00056 -0.00358 -0.00302 -2.59484 D5 3.00921 0.00067 -0.00118 -0.00068 -0.00186 3.00736 D6 -0.40801 0.00051 0.00106 -0.00281 -0.00176 -0.40976 D7 1.28534 -0.00018 0.00019 0.00256 0.00274 1.28808 D8 -1.60353 -0.00017 -0.00275 0.00260 -0.00015 -1.60367 D9 -0.79933 0.00002 0.00127 0.00206 0.00332 -0.79601 D10 2.59499 0.00004 -0.00167 0.00210 0.00043 2.59542 D11 -2.98374 -0.00067 0.00066 0.00129 0.00195 -2.98179 D12 0.41058 -0.00065 -0.00228 0.00133 -0.00095 0.40964 D13 -2.95920 0.00113 0.00099 0.00428 0.00524 -2.95396 D14 0.27152 -0.00025 0.00045 0.00318 0.00363 0.27515 D15 1.58989 0.00068 -0.00096 0.00106 0.00011 1.59000 D16 -0.11019 0.00087 0.00313 0.00196 0.00507 -0.10512 D17 3.12053 -0.00052 0.00259 0.00086 0.00346 3.12399 D18 -1.84428 0.00041 0.00119 -0.00126 -0.00006 -1.84435 D19 -1.15459 -0.00277 -0.00252 -0.00249 -0.00500 -1.15959 D20 1.88481 -0.00118 -0.00188 -0.00115 -0.00305 1.88176 D21 -0.05264 0.00032 -0.00032 -0.00105 -0.00135 -0.05399 D22 0.00251 -0.00026 -0.00202 -0.00224 -0.00426 -0.00175 D23 3.06044 0.00135 -0.00003 -0.00081 -0.00086 3.05958 D24 0.90414 0.00311 -0.00020 -0.00267 -0.00287 0.90126 D25 1.38052 0.00256 -0.00021 -0.00378 -0.00399 1.37653 D26 -3.05252 -0.00155 -0.00258 -0.00352 -0.00611 -3.05864 D27 0.00540 0.00006 -0.00059 -0.00209 -0.00271 0.00269 D28 -2.15090 0.00182 -0.00076 -0.00395 -0.00473 -2.15563 D29 -1.67452 0.00127 -0.00077 -0.00506 -0.00584 -1.68036 D30 -0.88714 -0.00349 -0.00251 -0.00081 -0.00333 -0.89047 D31 2.17078 -0.00187 -0.00052 0.00062 0.00007 2.17085 D32 0.01448 -0.00011 -0.00070 -0.00124 -0.00194 0.01254 D33 0.49086 -0.00066 -0.00070 -0.00235 -0.00306 0.48781 D34 2.14226 0.00007 0.00106 0.00246 0.00351 2.14577 D35 -2.01095 0.00032 0.00073 0.00166 0.00237 -2.00858 D36 0.18312 0.00025 0.00446 0.00196 0.00643 0.18955 D37 0.10230 -0.00056 0.00055 0.00212 0.00262 0.10492 D38 2.23227 -0.00031 0.00022 0.00131 0.00149 2.23376 D39 -1.85684 -0.00037 0.00396 0.00162 0.00554 -1.85130 D40 -2.15886 -0.00006 0.00174 0.00326 0.00500 -2.15386 D41 -0.02889 0.00019 0.00141 0.00246 0.00386 -0.02503 D42 2.16519 0.00013 0.00514 0.00276 0.00791 2.17310 D43 0.08537 -0.00037 0.00032 0.00158 0.00191 0.08728 D44 -1.94979 -0.00004 0.00083 0.00133 0.00218 -1.94761 D45 2.22620 -0.00017 0.00042 0.00085 0.00128 2.22748 D46 -0.27614 0.00067 0.00273 0.00039 0.00312 -0.27302 D47 2.95148 -0.00102 0.00097 -0.00089 0.00008 2.95155 D48 -1.56757 -0.00075 0.00068 -0.00095 -0.00027 -1.56784 D49 -2.01606 -0.00009 -0.00002 -0.00151 -0.00152 -2.01757 D50 3.13374 0.00077 -0.00013 0.00052 0.00039 3.13413 D51 0.07817 -0.00092 -0.00188 -0.00076 -0.00265 0.07552 D52 1.84231 -0.00065 -0.00218 -0.00082 -0.00300 1.83931 D53 1.39382 0.00001 -0.00287 -0.00138 -0.00425 1.38958 D54 -0.02882 0.00019 0.00140 0.00246 0.00386 -0.02497 D55 -2.22850 0.00011 -0.00142 0.00313 0.00171 -2.22679 D56 1.96592 -0.00040 0.00024 0.00202 0.00225 1.96817 D57 -0.23376 -0.00048 -0.00258 0.00269 0.00011 -0.23365 D58 -2.27759 0.00065 0.00333 0.00303 0.00637 -2.27123 D59 1.80591 0.00058 0.00050 0.00370 0.00422 1.81013 D60 0.94194 0.00023 0.00062 0.00308 0.00371 0.94565 D61 3.09642 -0.00007 0.00204 0.00369 0.00575 3.10216 D62 2.79249 0.00110 0.00045 0.00263 0.00309 2.79558 D63 -1.33621 0.00080 0.00187 0.00325 0.00512 -1.33109 D64 -0.03267 0.00016 -0.00011 -0.00055 -0.00068 -0.03335 D65 -1.48863 0.00028 -0.00190 -0.00320 -0.00511 -1.49374 D66 1.94739 0.00016 -0.00090 -0.00114 -0.00206 1.94533 D67 1.42998 0.00010 0.00128 0.00172 0.00299 1.43297 D68 -0.02598 0.00022 -0.00051 -0.00093 -0.00143 -0.02742 D69 -2.87315 0.00010 0.00049 0.00113 0.00161 -2.87154 D70 -1.73438 -0.00010 0.00035 0.00123 0.00156 -1.73282 D71 3.09284 0.00002 -0.00144 -0.00142 -0.00286 3.08998 D72 0.24567 -0.00010 -0.00045 0.00064 0.00019 0.24586 D73 1.55469 0.00031 0.00063 0.00152 0.00216 1.55686 D74 -1.59399 0.00021 -0.00021 0.00124 0.00104 -1.59295 D75 0.01805 -0.00019 0.00059 0.00130 0.00188 0.01993 D76 -3.13064 -0.00029 -0.00025 0.00102 0.00076 -3.12988 D77 -3.10109 0.00000 0.00152 0.00179 0.00331 -3.09779 D78 0.03340 -0.00009 0.00068 0.00151 0.00219 0.03559 D79 0.01522 -0.00011 -0.00072 -0.00131 -0.00203 0.01319 D80 -1.32241 0.00036 -0.00077 -0.00244 -0.00320 -1.32561 D81 2.09821 0.00020 0.00026 -0.00060 -0.00033 2.09788 D82 1.36471 -0.00039 0.00035 0.00047 0.00082 1.36553 D83 0.02707 0.00008 0.00030 -0.00067 -0.00035 0.02672 D84 -2.83550 -0.00009 0.00133 0.00118 0.00252 -2.83298 D85 -2.09199 -0.00025 -0.00173 -0.00160 -0.00336 -2.09534 D86 2.85356 0.00022 -0.00178 -0.00274 -0.00453 2.84903 D87 -0.00900 0.00006 -0.00075 -0.00090 -0.00166 -0.01066 D88 1.51607 -0.00049 -0.00227 -0.00220 -0.00446 1.51160 D89 -0.01855 -0.00039 -0.00011 0.00188 0.00175 -0.01680 D90 3.13126 0.00028 0.00239 0.00371 0.00610 3.13737 D91 -1.88629 -0.00032 -0.00232 -0.00391 -0.00621 -1.89250 D92 2.86228 -0.00021 -0.00016 0.00017 0.00000 2.86228 D93 -0.27109 0.00046 0.00235 0.00201 0.00435 -0.26674 D94 -1.22707 -0.00043 0.00157 0.00083 0.00239 -1.22468 D95 1.91058 -0.00035 0.00313 0.00198 0.00511 1.91569 D96 -1.57577 -0.00034 0.00193 0.00189 0.00380 -1.57198 D97 1.56188 -0.00026 0.00349 0.00304 0.00651 1.56839 D98 0.01058 0.00042 0.00019 -0.00154 -0.00134 0.00924 D99 -3.13496 0.00050 0.00175 -0.00038 0.00137 -3.13358 D100 -3.13910 -0.00023 -0.00228 -0.00334 -0.00563 3.13846 D101 -0.00145 -0.00016 -0.00072 -0.00219 -0.00292 -0.00436 D102 -0.01131 -0.00014 -0.00046 -0.00004 -0.00049 -0.01180 D103 3.13799 -0.00004 0.00046 0.00026 0.00073 3.13872 D104 3.13457 -0.00022 -0.00214 -0.00129 -0.00344 3.13113 D105 0.00068 -0.00012 -0.00122 -0.00099 -0.00222 -0.00154 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.018868 0.001800 NO RMS Displacement 0.003493 0.001200 NO Predicted change in Energy=-1.836582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010655 -0.004598 -0.047961 2 1 0 -0.038732 0.005136 1.062861 3 1 0 1.081178 -0.009447 -0.295015 4 6 0 -0.801455 -1.170760 -0.589582 5 1 0 -0.472775 -2.192777 -0.501447 6 6 0 -2.086293 -0.723435 -0.837761 7 1 0 -2.945759 -1.327434 -1.071171 8 6 0 -0.793344 1.155653 -0.609509 9 1 0 -0.448705 2.174637 -0.560476 10 6 0 -2.080842 0.717218 -0.851461 11 1 0 -2.935663 1.324172 -1.093889 12 6 0 -1.011630 -1.557891 -3.342759 13 6 0 -0.004539 -0.746942 -2.595900 14 6 0 -0.016096 0.621202 -2.639617 15 6 0 -1.054995 1.365627 -3.407655 16 6 0 -2.067352 0.537771 -4.143693 17 6 0 -2.051667 -0.794996 -4.108615 18 1 0 0.879414 -1.305929 -2.274972 19 1 0 0.851396 1.218292 -2.347490 20 1 0 -2.808936 1.114319 -4.702159 21 1 0 -2.779830 -1.417617 -4.634285 22 8 0 -1.085566 2.577263 -3.455698 23 8 0 -0.985545 -2.770975 -3.358444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111961 0.000000 3 H 1.098672 1.760182 0.000000 4 C 1.520792 2.166805 2.231530 0.000000 5 H 2.286369 2.732448 2.687809 1.077180 0.000000 6 C 2.353232 2.887158 3.291994 1.382932 2.208056 7 H 3.396650 3.844559 4.307636 2.203296 2.681241 8 C 1.519188 2.165629 2.229394 2.326513 3.365476 9 H 2.285333 2.740444 2.679783 3.364069 4.367879 10 C 2.353931 2.888235 3.291816 2.295621 3.343122 11 H 3.397114 3.844949 4.307175 3.321725 4.334252 12 C 3.783316 4.774837 4.008275 2.788195 2.960828 13 C 2.653922 3.735414 2.648915 2.200002 2.587744 14 C 2.666275 3.753451 2.664374 2.833825 3.563539 15 C 3.781623 4.782179 4.017785 3.799879 4.631120 16 C 4.624640 5.613127 5.002500 4.141652 4.823331 17 C 4.622425 5.606807 4.997535 3.753376 4.178320 18 H 2.721724 3.701758 2.375248 2.384142 2.400064 19 H 2.736812 3.727542 2.402664 3.395545 4.098377 20 H 5.555504 6.491515 5.984877 5.115160 5.834425 21 H 5.551378 6.480379 5.976587 4.509383 4.796221 22 O 4.413658 5.303685 4.623393 4.726841 5.644148 23 O 4.427703 5.305769 4.613240 3.203307 2.959676 6 7 8 9 10 6 C 0.000000 7 H 1.076093 0.000000 8 C 2.292333 3.318395 0.000000 9 H 3.340270 4.331349 1.076804 0.000000 10 C 1.440729 2.230909 1.381455 2.207400 0.000000 11 H 2.231531 2.651723 2.202851 2.681936 1.076050 12 C 2.850654 2.992336 3.857671 4.689323 3.539194 13 C 2.724941 3.363412 2.861439 3.588295 3.081861 14 C 3.056215 3.852289 2.238547 2.631186 2.733112 15 C 3.468734 4.035681 2.818186 3.021343 2.829651 16 C 3.538387 3.700132 3.807273 4.258966 3.297146 17 C 3.271820 3.210756 4.199066 4.896683 3.591197 18 H 3.346683 4.010180 3.410465 4.100943 3.857800 19 H 3.831397 4.746377 2.393673 2.407962 3.329745 20 H 4.339715 4.377779 4.562247 4.883493 3.938995 21 H 3.921285 3.568115 5.173652 5.910529 4.399530 22 O 4.330088 4.938922 3.194865 2.991657 3.351476 23 O 3.428981 3.340339 4.797082 5.707530 4.433072 11 12 13 14 15 11 H 0.000000 12 C 4.131054 0.000000 13 C 3.890635 1.493208 0.000000 14 C 3.377472 2.496786 1.368891 0.000000 15 C 2.981970 2.924560 2.495066 1.491094 0.000000 16 C 3.267062 2.479484 2.881206 2.544966 1.500654 17 C 3.789577 1.500074 2.545850 2.882208 2.480523 18 H 4.781966 2.186253 1.093999 2.156093 3.487424 19 H 3.990557 3.488355 2.157887 1.092885 2.186318 20 H 3.616588 3.495566 3.970549 3.506736 2.194357 21 H 4.480636 2.194139 3.508142 3.971613 3.496588 22 O 3.251344 4.137357 3.599752 2.374011 1.212973 23 O 5.069655 1.213466 2.374985 3.600473 4.137478 16 17 18 19 20 16 C 0.000000 17 C 1.333321 0.000000 18 H 3.946489 3.494930 0.000000 19 H 3.494073 3.947489 2.525418 0.000000 20 H 1.092813 2.138044 5.035153 4.353540 0.000000 21 H 2.138188 1.092798 4.355330 5.036195 2.533013 22 O 2.365749 3.568163 4.509373 2.612805 2.581448 23 O 3.568574 2.367249 2.607363 4.506732 4.497314 21 22 23 21 H 0.000000 22 O 4.496518 0.000000 23 O 2.584339 5.350058 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400190 0.336033 0.527088 2 1 0 3.458082 0.489789 0.221012 3 1 0 2.404908 0.361044 1.625466 4 6 0 1.511441 1.363128 -0.157024 5 1 0 1.509520 2.402910 0.124341 6 6 0 1.051938 0.815800 -1.340996 7 1 0 0.537322 1.331386 -2.133030 8 6 0 1.861083 -0.936352 -0.104048 9 1 0 2.147137 -1.916699 0.237418 10 6 0 1.267246 -0.608355 -1.307458 11 1 0 0.936026 -1.289477 -2.071820 12 6 0 -1.243274 1.322694 0.271856 13 6 0 -0.169064 0.687391 1.091692 14 6 0 0.002100 -0.670567 1.114408 15 6 0 -0.854347 -1.575792 0.295611 16 6 0 -1.922019 -0.922459 -0.532155 17 6 0 -2.094970 0.399499 -0.548234 18 1 0 0.251776 1.334440 1.866970 19 1 0 0.573878 -1.170129 1.900478 20 1 0 -2.536071 -1.614745 -1.113464 21 1 0 -2.863607 0.896805 -1.144968 22 8 0 -0.716341 -2.780886 0.298121 23 8 0 -1.443773 2.519455 0.279773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0686096 1.0389873 0.6793598 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.6037870916 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.001123 0.000268 0.010975 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.440299430455E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0011 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 0.000415464 0.000009395 -0.000233245 2 1 -0.000105490 -0.000017373 0.000258529 3 1 -0.000175169 0.000003368 -0.000014729 4 6 -0.006482456 -0.003905567 0.017115599 5 1 -0.000036981 -0.000013475 0.000054070 6 6 -0.000491204 -0.000019253 0.000414513 7 1 -0.000110123 -0.000124305 -0.000087221 8 6 -0.005823224 0.004712475 0.016012039 9 1 -0.000047406 -0.000011162 0.000019636 10 6 -0.000138220 -0.000788190 0.000223066 11 1 -0.000077808 0.000165330 -0.000314485 12 6 -0.000044240 -0.000067288 -0.000130832 13 6 0.006592780 0.002528110 -0.017175976 14 6 0.006048547 -0.002999674 -0.016133871 15 6 -0.000036449 -0.000670044 0.000230076 16 6 -0.000067141 0.000433431 0.000169605 17 6 0.000213311 -0.000566744 0.000000665 18 1 0.000095346 0.000266540 0.000047385 19 1 0.000136195 -0.000305615 0.000015666 20 1 -0.000090480 -0.000172552 0.000015886 21 1 -0.000054794 0.000177313 -0.000029634 22 8 0.000293850 0.000693380 -0.000512969 23 8 -0.000014308 0.000671896 0.000056226 ------------------------------------------------------------------- Cartesian Forces: Max 0.017175976 RMS 0.004370122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012290907 RMS 0.001515156 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.20D-05 DEPred=-1.84D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 4.0363D+00 1.2732D-01 Trust test= 1.20D+00 RLast= 4.24D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00447 0.00891 0.01482 0.01708 0.01907 Eigenvalues --- 0.02004 0.02183 0.02298 0.02556 0.02970 Eigenvalues --- 0.03346 0.03403 0.03438 0.03762 0.04065 Eigenvalues --- 0.04356 0.04617 0.05507 0.05597 0.05954 Eigenvalues --- 0.06681 0.07113 0.07628 0.07993 0.08760 Eigenvalues --- 0.08984 0.09895 0.11853 0.12974 0.13437 Eigenvalues --- 0.14690 0.14814 0.16001 0.16058 0.16535 Eigenvalues --- 0.17040 0.19460 0.20301 0.26657 0.28983 Eigenvalues --- 0.30896 0.31426 0.31756 0.31955 0.32746 Eigenvalues --- 0.33714 0.33719 0.33755 0.34305 0.34985 Eigenvalues --- 0.35090 0.35476 0.38445 0.39584 0.44387 Eigenvalues --- 0.45725 0.46209 0.47731 0.59020 0.67819 Eigenvalues --- 0.873521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.03145122D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19413 0.19288 -0.42602 -0.04094 0.07995 Iteration 1 RMS(Cart)= 0.00296261 RMS(Int)= 0.00001719 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00001629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001629 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10130 0.00026 0.00025 0.00058 0.00084 2.10214 R2 2.07619 -0.00017 -0.00014 -0.00034 -0.00048 2.07571 R3 2.87388 0.00075 -0.00018 0.00065 0.00047 2.87435 R4 2.87085 0.00074 -0.00038 0.00067 0.00031 2.87116 R5 2.03558 0.00001 -0.00005 0.00006 0.00001 2.03559 R6 2.61336 -0.00059 -0.00016 0.00038 0.00021 2.61357 R7 4.15740 0.01229 0.00000 0.00000 0.00000 4.15740 R8 2.03352 -0.00010 -0.00023 0.00032 0.00008 2.03360 R9 2.72258 0.00053 0.00000 0.00086 0.00084 2.72342 R10 5.14939 0.00455 0.00090 0.00058 0.00145 5.15084 R11 5.65470 0.00082 0.00208 0.00746 0.00956 5.66425 R12 2.03487 -0.00002 -0.00003 0.00003 0.00000 2.03486 R13 2.61057 -0.00035 -0.00059 0.00045 -0.00013 2.61044 R14 4.23024 0.01182 0.00000 0.00000 0.00000 4.23024 R15 2.03344 -0.00003 -0.00039 0.00051 0.00010 2.03354 R16 5.16483 0.00417 -0.00113 0.00189 0.00073 5.16556 R17 5.34726 0.00209 0.00180 0.00626 0.00804 5.35531 R18 5.63511 -0.00011 -0.00219 0.00790 0.00575 5.64086 R19 2.82175 -0.00039 0.00052 -0.00024 0.00029 2.82204 R20 2.83473 -0.00041 -0.00010 -0.00033 -0.00044 2.83429 R21 2.29312 -0.00067 -0.00033 -0.00050 -0.00083 2.29228 R22 2.58683 -0.00052 -0.00042 0.00044 0.00003 2.58686 R23 2.06736 -0.00005 0.00061 -0.00028 0.00033 2.06769 R24 2.81776 -0.00074 0.00064 -0.00017 0.00048 2.81824 R25 2.06525 -0.00005 0.00065 -0.00027 0.00038 2.06563 R26 2.83583 0.00011 0.00015 -0.00027 -0.00011 2.83571 R27 2.29219 0.00071 0.00012 0.00077 0.00090 2.29308 R28 2.51961 0.00011 -0.00022 0.00042 0.00020 2.51981 R29 2.06512 -0.00004 0.00030 -0.00011 0.00019 2.06531 R30 2.06509 -0.00005 0.00029 -0.00015 0.00014 2.06523 A1 1.84206 0.00017 -0.00012 0.00029 0.00017 1.84223 A2 1.91641 -0.00062 -0.00076 -0.00046 -0.00122 1.91519 A3 1.91672 -0.00055 -0.00058 -0.00011 -0.00068 1.91604 A4 2.02289 0.00005 0.00071 -0.00004 0.00066 2.02356 A5 2.02186 0.00001 0.00056 -0.00004 0.00051 2.02237 A6 1.74303 0.00084 0.00008 0.00030 0.00038 1.74341 A7 2.13585 0.00021 -0.00034 0.00002 -0.00031 2.13555 A8 1.88810 -0.00079 -0.00001 -0.00003 -0.00005 1.88805 A9 2.22065 0.00052 0.00040 -0.00016 0.00025 2.22090 A10 2.21356 -0.00076 0.00078 0.00099 0.00186 2.21542 A11 1.89825 0.00062 -0.00048 -0.00025 -0.00071 1.89754 A12 0.93132 0.00319 -0.00030 -0.00017 -0.00047 0.93085 A13 2.16786 0.00025 -0.00079 -0.00056 -0.00124 2.16662 A14 2.05486 -0.00150 -0.00042 0.00311 0.00268 2.05754 A15 1.57040 -0.00015 -0.00174 -0.00111 -0.00284 1.56756 A16 1.25733 0.00116 0.00052 -0.00300 -0.00248 1.25486 A17 2.13709 0.00023 -0.00022 0.00029 0.00007 2.13716 A18 1.89187 -0.00072 0.00006 -0.00026 -0.00020 1.89167 A19 2.22257 0.00047 0.00070 0.00010 0.00079 2.22336 A20 1.89570 0.00038 0.00046 0.00042 0.00088 1.89658 A21 2.16901 0.00024 -0.00185 -0.00039 -0.00220 2.16681 A22 1.54474 -0.00003 0.00166 0.00106 0.00272 1.54746 A23 1.81223 0.00001 0.00224 0.00183 0.00407 1.81630 A24 2.21532 -0.00050 0.00127 0.00006 0.00136 2.21668 A25 0.95411 0.00315 0.00035 -0.00061 -0.00025 0.95386 A26 1.31565 0.00253 0.00008 -0.00176 -0.00167 1.31398 A27 2.06298 -0.00146 -0.00164 0.00060 -0.00104 2.06195 A28 1.58521 0.00062 -0.00085 -0.00050 -0.00133 1.58388 A29 1.47090 -0.00036 0.00132 0.00205 0.00336 1.47426 A30 1.67167 -0.00012 0.00033 -0.00144 -0.00113 1.67054 A31 2.03395 -0.00015 -0.00010 0.00042 0.00032 2.03427 A32 2.13517 0.00010 -0.00023 -0.00037 -0.00061 2.13456 A33 2.11381 0.00005 0.00031 -0.00005 0.00026 2.11407 A34 1.38182 -0.00025 0.00077 0.00018 0.00097 1.38278 A35 1.57633 0.00001 0.00106 0.00170 0.00274 1.57907 A36 2.01797 0.00012 0.00085 -0.00150 -0.00065 2.01732 A37 2.11897 0.00020 -0.00014 -0.00044 -0.00059 2.11838 A38 1.99784 0.00006 -0.00160 0.00124 -0.00034 1.99750 A39 2.12571 -0.00020 0.00083 -0.00095 -0.00013 2.12558 A40 1.59139 0.00018 -0.00095 -0.00159 -0.00254 1.58885 A41 1.98841 0.00017 0.00207 0.00078 0.00285 1.99125 A42 2.11918 0.00031 0.00039 0.00010 0.00050 2.11967 A43 2.13035 -0.00018 0.00116 -0.00128 -0.00011 2.13024 A44 2.00200 -0.00007 -0.00214 0.00105 -0.00108 2.00092 A45 1.64295 -0.00039 -0.00022 -0.00219 -0.00240 1.64056 A46 1.82920 0.00002 0.00340 0.00412 0.00751 1.83671 A47 1.60362 0.00093 -0.00087 -0.00160 -0.00246 1.60116 A48 1.51821 -0.00044 -0.00102 -0.00290 -0.00392 1.51429 A49 1.59952 0.00001 0.00425 0.00512 0.00936 1.60888 A50 2.03448 -0.00042 -0.00057 0.00022 -0.00036 2.03412 A51 2.13727 0.00057 0.00012 -0.00028 -0.00016 2.13711 A52 2.11137 -0.00016 0.00042 0.00005 0.00046 2.11183 A53 2.13010 0.00021 0.00032 -0.00022 0.00011 2.13021 A54 2.00137 0.00008 -0.00035 0.00079 0.00043 2.00181 A55 2.15171 -0.00029 0.00003 -0.00056 -0.00054 2.15117 A56 2.12934 -0.00014 0.00008 -0.00007 0.00001 2.12935 A57 2.00183 0.00026 -0.00025 0.00072 0.00046 2.00230 A58 2.15199 -0.00011 0.00016 -0.00065 -0.00048 2.15151 D1 -1.26228 0.00025 -0.00176 0.00034 -0.00143 -1.26371 D2 1.60378 0.00012 -0.00147 -0.00028 -0.00176 1.60202 D3 0.82228 0.00005 -0.00202 0.00034 -0.00168 0.82060 D4 -2.59484 -0.00009 -0.00173 -0.00028 -0.00201 -2.59685 D5 3.00736 0.00069 -0.00088 0.00048 -0.00040 3.00695 D6 -0.40976 0.00056 -0.00059 -0.00014 -0.00074 -0.41050 D7 1.28808 -0.00021 0.00219 0.00012 0.00232 1.29040 D8 -1.60367 -0.00017 0.00002 -0.00040 -0.00038 -1.60406 D9 -0.79601 -0.00003 0.00241 -0.00015 0.00227 -0.79374 D10 2.59542 0.00001 0.00023 -0.00067 -0.00044 2.59499 D11 -2.98179 -0.00070 0.00117 -0.00029 0.00089 -2.98091 D12 0.40964 -0.00066 -0.00101 -0.00081 -0.00181 0.40782 D13 -2.95396 0.00107 -0.00158 0.00307 0.00146 -2.95250 D14 0.27515 -0.00034 0.00183 0.00084 0.00268 0.27783 D15 1.59000 0.00067 -0.00028 -0.00055 -0.00082 1.58918 D16 -0.10512 0.00085 -0.00143 0.00245 0.00099 -0.10413 D17 3.12399 -0.00056 0.00198 0.00022 0.00221 3.12620 D18 -1.84435 0.00045 -0.00013 -0.00117 -0.00129 -1.84564 D19 -1.15959 -0.00275 0.00073 -0.00325 -0.00250 -1.16208 D20 1.88176 -0.00113 -0.00317 -0.00067 -0.00384 1.87792 D21 -0.05399 0.00028 0.00029 -0.00148 -0.00116 -0.05514 D22 -0.00175 -0.00019 -0.00251 -0.00137 -0.00389 -0.00564 D23 3.05958 0.00134 -0.00306 -0.00023 -0.00329 3.05628 D24 0.90126 0.00313 -0.00151 -0.00169 -0.00321 0.89806 D25 1.37653 0.00259 -0.00168 -0.00264 -0.00432 1.37221 D26 -3.05864 -0.00149 0.00075 -0.00362 -0.00290 -3.06154 D27 0.00269 0.00004 0.00020 -0.00248 -0.00230 0.00039 D28 -2.15563 0.00183 0.00175 -0.00394 -0.00221 -2.15784 D29 -1.68036 0.00129 0.00158 -0.00489 -0.00332 -1.68368 D30 -0.89047 -0.00344 -0.00156 -0.00077 -0.00233 -0.89280 D31 2.17085 -0.00191 -0.00211 0.00037 -0.00173 2.16912 D32 0.01254 -0.00012 -0.00056 -0.00108 -0.00165 0.01089 D33 0.48781 -0.00066 -0.00073 -0.00204 -0.00276 0.48505 D34 2.14577 0.00010 0.00070 0.00237 0.00305 2.14882 D35 -2.00858 0.00033 0.00023 0.00152 0.00174 -2.00684 D36 0.18955 0.00015 0.00210 0.00090 0.00300 0.19255 D37 0.10492 -0.00047 -0.00057 0.00292 0.00232 0.10724 D38 2.23376 -0.00024 -0.00105 0.00207 0.00100 2.23476 D39 -1.85130 -0.00042 0.00082 0.00145 0.00226 -1.84904 D40 -2.15386 -0.00002 0.00160 0.00301 0.00460 -2.14927 D41 -0.02503 0.00021 0.00112 0.00216 0.00328 -0.02175 D42 2.17310 0.00003 0.00299 0.00154 0.00454 2.17764 D43 0.08728 -0.00029 -0.00053 0.00227 0.00176 0.08904 D44 -1.94761 -0.00008 -0.00047 0.00186 0.00141 -1.94620 D45 2.22748 -0.00012 -0.00084 0.00171 0.00089 2.22837 D46 -0.27302 0.00064 0.00213 0.00136 0.00349 -0.26953 D47 2.95155 -0.00100 0.00284 0.00021 0.00308 2.95463 D48 -1.56784 -0.00074 0.00009 0.00062 0.00071 -1.56713 D49 -2.01757 -0.00004 -0.00021 0.00000 -0.00021 -2.01778 D50 3.13413 0.00074 0.00000 0.00078 0.00077 3.13490 D51 0.07552 -0.00090 0.00070 -0.00038 0.00035 0.07587 D52 1.83931 -0.00064 -0.00204 0.00004 -0.00202 1.83729 D53 1.38958 0.00006 -0.00234 -0.00058 -0.00294 1.38664 D54 -0.02497 0.00021 0.00110 0.00216 0.00327 -0.02169 D55 -2.22679 0.00026 -0.00043 0.00427 0.00384 -2.22295 D56 1.96817 -0.00038 0.00026 0.00207 0.00233 1.97051 D57 -0.23365 -0.00033 -0.00128 0.00418 0.00290 -0.23075 D58 -2.27123 0.00051 0.00283 0.00169 0.00452 -2.26671 D59 1.81013 0.00056 0.00129 0.00379 0.00508 1.81522 D60 0.94565 0.00020 0.00026 0.00297 0.00325 0.94890 D61 3.10216 -0.00010 0.00151 0.00331 0.00484 3.10700 D62 2.79558 0.00106 0.00031 0.00273 0.00304 2.79863 D63 -1.33109 0.00075 0.00156 0.00307 0.00463 -1.32646 D64 -0.03335 0.00013 0.00022 -0.00083 -0.00063 -0.03398 D65 -1.49374 0.00033 -0.00158 -0.00310 -0.00469 -1.49842 D66 1.94533 0.00016 0.00151 -0.00242 -0.00094 1.94439 D67 1.43297 0.00004 0.00127 0.00119 0.00245 1.43542 D68 -0.02742 0.00024 -0.00053 -0.00108 -0.00160 -0.02902 D69 -2.87154 0.00007 0.00256 -0.00040 0.00214 -2.86940 D70 -1.73282 -0.00013 0.00039 0.00123 0.00162 -1.73120 D71 3.08998 0.00007 -0.00140 -0.00104 -0.00244 3.08754 D72 0.24586 -0.00010 0.00168 -0.00036 0.00131 0.24717 D73 1.55686 0.00034 -0.00018 0.00177 0.00160 1.55846 D74 -1.59295 0.00025 -0.00078 0.00192 0.00116 -1.59179 D75 0.01993 -0.00020 0.00010 0.00135 0.00144 0.02137 D76 -3.12988 -0.00028 -0.00049 0.00151 0.00101 -3.12887 D77 -3.09779 -0.00003 0.00097 0.00132 0.00228 -3.09551 D78 0.03559 -0.00011 0.00037 0.00147 0.00184 0.03743 D79 0.01319 -0.00012 -0.00059 -0.00114 -0.00173 0.01147 D80 -1.32561 0.00036 -0.00108 -0.00221 -0.00329 -1.32891 D81 2.09788 0.00015 0.00170 -0.00182 -0.00010 2.09778 D82 1.36553 -0.00043 0.00100 0.00019 0.00120 1.36672 D83 0.02672 0.00005 0.00051 -0.00088 -0.00037 0.02635 D84 -2.83298 -0.00016 0.00329 -0.00049 0.00282 -2.83015 D85 -2.09534 -0.00020 -0.00269 -0.00016 -0.00287 -2.09821 D86 2.84903 0.00028 -0.00318 -0.00123 -0.00443 2.84460 D87 -0.01066 0.00007 -0.00040 -0.00084 -0.00124 -0.01190 D88 1.51160 -0.00039 -0.00164 -0.00152 -0.00316 1.50844 D89 -0.01680 -0.00036 -0.00005 0.00252 0.00245 -0.01435 D90 3.13737 0.00025 0.00285 0.00352 0.00636 -3.13945 D91 -1.89250 -0.00022 -0.00380 -0.00223 -0.00601 -1.89851 D92 2.86228 -0.00019 -0.00221 0.00181 -0.00040 2.86188 D93 -0.26674 0.00042 0.00069 0.00281 0.00352 -0.26322 D94 -1.22468 -0.00047 0.00082 0.00025 0.00107 -1.22361 D95 1.91569 -0.00041 0.00260 0.00061 0.00320 1.91889 D96 -1.57198 -0.00043 0.00107 0.00097 0.00204 -1.56994 D97 1.56839 -0.00037 0.00285 0.00133 0.00417 1.57256 D98 0.00924 0.00041 -0.00038 -0.00227 -0.00265 0.00659 D99 -3.13358 0.00046 0.00140 -0.00192 -0.00052 -3.13410 D100 3.13846 -0.00018 -0.00325 -0.00326 -0.00651 3.13195 D101 -0.00436 -0.00013 -0.00147 -0.00291 -0.00438 -0.00874 D102 -0.01180 -0.00014 0.00034 0.00037 0.00072 -0.01109 D103 3.13872 -0.00005 0.00099 0.00019 0.00119 3.13991 D104 3.13113 -0.00020 -0.00158 -0.00002 -0.00160 3.12952 D105 -0.00154 -0.00010 -0.00094 -0.00019 -0.00113 -0.00267 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.015368 0.001800 NO RMS Displacement 0.002963 0.001200 NO Predicted change in Energy=-1.158830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011106 -0.003653 -0.048067 2 1 0 -0.038248 0.006761 1.063192 3 1 0 1.081331 -0.006877 -0.295307 4 6 0 -0.799871 -1.172072 -0.587211 5 1 0 -0.468763 -2.193271 -0.498614 6 6 0 -2.086239 -0.727477 -0.832984 7 1 0 -2.946408 -1.331835 -1.063039 8 6 0 -0.795582 1.155012 -0.609474 9 1 0 -0.452089 2.174484 -0.562645 10 6 0 -2.082035 0.713575 -0.851131 11 1 0 -2.938639 1.317110 -1.096028 12 6 0 -1.013659 -1.556454 -3.343035 13 6 0 -0.006384 -0.746905 -2.594603 14 6 0 -0.016367 0.621243 -2.639008 15 6 0 -1.052825 1.367191 -3.409360 16 6 0 -2.066640 0.540309 -4.144362 17 6 0 -2.052596 -0.792572 -4.108948 18 1 0 0.877881 -1.306784 -2.275506 19 1 0 0.852417 1.217458 -2.348185 20 1 0 -2.806971 1.117160 -4.704372 21 1 0 -2.781563 -1.414046 -4.635019 22 8 0 -1.077533 2.579206 -3.462882 23 8 0 -0.987402 -2.769074 -3.360111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112404 0.000000 3 H 1.098417 1.760444 0.000000 4 C 1.521040 2.166460 2.231997 0.000000 5 H 2.286415 2.732164 2.687832 1.077186 0.000000 6 C 2.353480 2.885976 3.292698 1.383044 2.208299 7 H 3.397223 3.843188 4.309015 2.204440 2.683165 8 C 1.519351 2.165605 2.229684 2.327195 3.366021 9 H 2.285524 2.741101 2.679773 3.364669 4.368256 10 C 2.353841 2.888128 3.291638 2.295488 3.343153 11 H 3.397592 3.845973 4.307465 3.321032 4.333586 12 C 3.783933 4.775972 4.009840 2.790703 2.965330 13 C 2.652843 3.734768 2.649062 2.200003 2.588231 14 C 2.665375 3.752913 2.663159 2.835442 3.564750 15 C 3.782784 4.783708 4.017464 3.804783 4.635781 16 C 4.625208 5.614060 5.002436 4.146116 4.828784 17 C 4.622987 5.607813 4.998267 3.757123 4.183897 18 H 2.722303 3.702918 2.377465 2.383976 2.399303 19 H 2.736688 3.727810 2.401189 3.397196 4.098720 20 H 5.556883 6.493351 5.985166 5.120551 5.840768 21 H 5.552327 6.481827 5.977891 4.513358 4.802716 22 O 4.417834 5.308760 4.624073 4.734836 5.651020 23 O 4.428793 5.307708 4.615454 3.205395 2.964575 6 7 8 9 10 6 C 0.000000 7 H 1.076134 0.000000 8 C 2.293363 3.319063 0.000000 9 H 3.341393 4.332008 1.076803 0.000000 10 C 1.441173 2.230639 1.381385 2.207760 0.000000 11 H 2.230721 2.649162 2.203566 2.683750 1.076103 12 C 2.852716 2.997392 3.856418 4.686772 3.536106 13 C 2.725706 3.366240 2.860220 3.586366 3.079127 14 C 3.060252 3.857893 2.238548 2.629391 2.733499 15 C 3.477542 4.046681 2.819673 3.019336 2.833906 16 C 3.545827 3.711263 3.806426 4.255115 3.297822 17 C 3.276783 3.219824 4.197557 4.892986 3.589250 18 H 3.347010 4.011969 3.411244 4.101456 3.856398 19 H 3.835923 4.752007 2.396439 2.409521 3.332579 20 H 4.348538 4.390481 4.562380 4.880298 3.941558 21 H 3.925599 3.576727 5.171962 5.906626 4.397035 22 O 4.343732 4.954612 3.201525 2.994388 3.363160 23 O 3.429567 3.343636 4.795962 5.705361 4.429678 11 12 13 14 15 11 H 0.000000 12 C 4.124556 0.000000 13 C 3.886387 1.493359 0.000000 14 C 3.377084 2.496519 1.368905 0.000000 15 C 2.985014 2.924659 2.495650 1.491351 0.000000 16 C 3.264375 2.479377 2.881549 2.544850 1.500594 17 C 3.783321 1.499842 2.546038 2.881983 2.480634 18 H 4.779311 2.186293 1.094173 2.156178 3.487607 19 H 3.993737 3.488058 2.158004 1.093085 2.185969 20 H 3.616278 3.495342 3.971038 3.507012 2.194675 21 H 4.473069 2.194308 3.508560 3.971495 3.496577 22 O 3.264751 4.137888 3.600594 2.374544 1.213447 23 O 5.062637 1.213025 2.374356 3.599604 4.137076 16 17 18 19 20 16 C 0.000000 17 C 1.333426 0.000000 18 H 3.946465 3.494799 0.000000 19 H 3.493662 3.947101 2.525416 0.000000 20 H 1.092912 2.137917 5.035179 4.353481 0.000000 21 H 2.138074 1.092874 4.355495 5.035894 2.532283 22 O 2.366399 3.568898 4.509371 2.611822 2.582601 23 O 3.568168 2.366844 2.606519 4.505703 4.496741 21 22 23 21 H 0.000000 22 O 4.497074 0.000000 23 O 2.584667 5.350026 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406760 0.282364 0.529979 2 1 0 3.468480 0.413623 0.225080 3 1 0 2.411086 0.302581 1.628202 4 6 0 1.543146 1.332785 -0.151452 5 1 0 1.564405 2.370947 0.135072 6 6 0 1.074582 0.801664 -1.339379 7 1 0 0.574821 1.331119 -2.131832 8 6 0 1.840313 -0.974945 -0.107781 9 1 0 2.102675 -1.962966 0.230575 10 6 0 1.254750 -0.627897 -1.309821 11 1 0 0.906373 -1.296653 -2.077543 12 6 0 -1.215153 1.347034 0.272352 13 6 0 -0.154123 0.688166 1.091028 14 6 0 -0.012449 -0.673229 1.111783 15 6 0 -0.888910 -1.559301 0.292748 16 6 0 -1.940842 -0.881825 -0.535653 17 6 0 -2.085449 0.443661 -0.549857 18 1 0 0.278045 1.324552 1.869140 19 1 0 0.546752 -1.186358 1.898440 20 1 0 -2.570286 -1.559609 -1.117774 21 1 0 -2.843165 0.957764 -1.146462 22 8 0 -0.780686 -2.767896 0.298984 23 8 0 -1.391181 2.547163 0.283944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0673921 1.0384415 0.6788138 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5155083505 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001044 0.000354 0.010660 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.440140987038E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0011 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 0.000099076 0.000005859 0.000106902 2 1 -0.000046166 -0.000010954 0.000097157 3 1 -0.000122138 0.000001752 -0.000061022 4 6 -0.006560070 -0.003743579 0.017104328 5 1 -0.000067906 0.000004383 0.000060172 6 6 -0.000123324 0.000382548 0.000129405 7 1 0.000032747 -0.000194682 -0.000087266 8 6 -0.005765655 0.004479551 0.015649482 9 1 -0.000097429 -0.000028696 0.000071838 10 6 -0.000315271 -0.000977782 0.000435126 11 1 0.000019422 0.000271788 -0.000241138 12 6 0.000060437 0.000457050 0.000068653 13 6 0.006686255 0.002535686 -0.017426555 14 6 0.005943057 -0.002829957 -0.016153329 15 6 0.000184995 -0.000154913 0.000121687 16 6 -0.000095619 0.000414704 0.000133502 17 6 0.000095238 -0.000341422 -0.000051764 18 1 -0.000012484 0.000305371 0.000118666 19 1 0.000030545 -0.000361084 0.000119893 20 1 -0.000077383 -0.000158995 0.000101900 21 1 -0.000018607 0.000166972 0.000004623 22 8 0.000203228 -0.000158993 -0.000335776 23 8 -0.000052950 -0.000064606 0.000033516 ------------------------------------------------------------------- Cartesian Forces: Max 0.017426555 RMS 0.004356749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012300586 RMS 0.001509900 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.58D-05 DEPred=-1.16D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 4.0363D+00 1.0609D-01 Trust test= 1.37D+00 RLast= 3.54D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00397 0.00837 0.01390 0.01647 0.01829 Eigenvalues --- 0.02030 0.02197 0.02246 0.02654 0.02956 Eigenvalues --- 0.03228 0.03432 0.03462 0.03799 0.04057 Eigenvalues --- 0.04346 0.04719 0.05505 0.05681 0.05972 Eigenvalues --- 0.06665 0.07109 0.07631 0.07992 0.08789 Eigenvalues --- 0.09024 0.10094 0.12104 0.12459 0.13443 Eigenvalues --- 0.14717 0.14838 0.15855 0.16001 0.16059 Eigenvalues --- 0.17035 0.19356 0.20347 0.26676 0.28995 Eigenvalues --- 0.30959 0.31373 0.31541 0.31780 0.33225 Eigenvalues --- 0.33717 0.33719 0.33758 0.34449 0.35032 Eigenvalues --- 0.35092 0.36394 0.38691 0.39556 0.44427 Eigenvalues --- 0.45928 0.46247 0.47825 0.56397 0.72291 Eigenvalues --- 0.871971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.80370594D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71901 -0.45030 -0.57875 0.24372 0.06632 Iteration 1 RMS(Cart)= 0.00356947 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10214 0.00010 0.00115 -0.00038 0.00078 2.10292 R2 2.07571 -0.00011 -0.00069 0.00002 -0.00067 2.07503 R3 2.87435 0.00059 0.00045 -0.00027 0.00018 2.87453 R4 2.87116 0.00061 0.00028 -0.00034 -0.00006 2.87110 R5 2.03559 -0.00002 -0.00003 -0.00006 -0.00010 2.03549 R6 2.61357 -0.00083 0.00058 -0.00042 0.00016 2.61373 R7 4.15740 0.01230 0.00000 0.00000 0.00000 4.15740 R8 2.03360 -0.00013 0.00025 -0.00005 0.00020 2.03380 R9 2.72342 0.00027 0.00033 -0.00069 -0.00035 2.72307 R10 5.15084 0.00450 0.00252 -0.00144 0.00106 5.15190 R11 5.66425 0.00072 0.00725 0.00144 0.00869 5.67294 R12 2.03486 -0.00006 -0.00007 -0.00015 -0.00021 2.03465 R13 2.61044 -0.00049 0.00025 -0.00034 -0.00008 2.61036 R14 4.23024 0.01177 0.00000 0.00000 0.00000 4.23025 R15 2.03354 -0.00009 0.00041 0.00001 0.00043 2.03397 R16 5.16556 0.00418 0.00114 0.00038 0.00152 5.16708 R17 5.35531 0.00204 0.00693 0.00361 0.01054 5.36584 R18 5.64086 -0.00012 0.00321 0.00303 0.00624 5.64710 R19 2.82204 -0.00041 0.00004 -0.00022 -0.00017 2.82187 R20 2.83429 -0.00029 -0.00048 0.00000 -0.00049 2.83381 R21 2.29228 0.00006 0.00010 0.00004 0.00014 2.29242 R22 2.58686 -0.00056 0.00049 0.00054 0.00103 2.58789 R23 2.06769 -0.00013 0.00025 -0.00029 -0.00003 2.06765 R24 2.81824 -0.00092 -0.00005 -0.00032 -0.00038 2.81787 R25 2.06563 -0.00014 0.00027 -0.00026 0.00000 2.06564 R26 2.83571 0.00004 -0.00041 -0.00010 -0.00051 2.83520 R27 2.29308 -0.00015 -0.00002 -0.00008 -0.00010 2.29298 R28 2.51981 0.00000 0.00046 -0.00033 0.00013 2.51994 R29 2.06531 -0.00008 0.00018 -0.00024 -0.00006 2.06525 R30 2.06523 -0.00008 0.00011 -0.00020 -0.00008 2.06515 A1 1.84223 0.00016 0.00049 0.00034 0.00083 1.84306 A2 1.91519 -0.00056 -0.00131 0.00019 -0.00111 1.91408 A3 1.91604 -0.00052 -0.00080 0.00032 -0.00048 1.91557 A4 2.02356 0.00004 0.00067 -0.00033 0.00034 2.02389 A5 2.02237 0.00002 0.00056 -0.00040 0.00016 2.02253 A6 1.74341 0.00078 0.00017 -0.00009 0.00008 1.74348 A7 2.13555 0.00022 -0.00024 0.00001 -0.00023 2.13532 A8 1.88805 -0.00079 -0.00027 0.00005 -0.00022 1.88783 A9 2.22090 0.00051 -0.00001 -0.00020 -0.00020 2.22069 A10 2.21542 -0.00082 0.00133 -0.00006 0.00129 2.21671 A11 1.89754 0.00069 -0.00072 -0.00009 -0.00081 1.89672 A12 0.93085 0.00321 -0.00081 0.00047 -0.00035 0.93050 A13 2.16662 0.00025 -0.00089 0.00034 -0.00054 2.16608 A14 2.05754 -0.00155 0.00082 0.00143 0.00225 2.05979 A15 1.56756 -0.00007 -0.00228 -0.00024 -0.00252 1.56504 A16 1.25486 0.00121 -0.00088 -0.00138 -0.00226 1.25260 A17 2.13716 0.00023 0.00026 0.00011 0.00038 2.13754 A18 1.89167 -0.00070 -0.00049 -0.00009 -0.00058 1.89109 A19 2.22336 0.00044 0.00052 -0.00018 0.00034 2.22370 A20 1.89658 0.00033 0.00082 0.00021 0.00103 1.89760 A21 2.16681 0.00032 -0.00133 0.00049 -0.00083 2.16598 A22 1.54746 -0.00007 0.00233 0.00049 0.00282 1.55028 A23 1.81630 -0.00005 0.00308 0.00109 0.00416 1.82046 A24 2.21668 -0.00053 0.00042 -0.00069 -0.00026 2.21642 A25 0.95386 0.00312 -0.00037 -0.00013 -0.00051 0.95335 A26 1.31398 0.00249 -0.00143 -0.00094 -0.00237 1.31161 A27 2.06195 -0.00146 -0.00204 -0.00043 -0.00247 2.05947 A28 1.58388 0.00060 -0.00110 -0.00021 -0.00131 1.58257 A29 1.47426 -0.00040 0.00239 0.00112 0.00351 1.47777 A30 1.67054 -0.00010 -0.00065 -0.00138 -0.00203 1.66851 A31 2.03427 -0.00021 0.00038 0.00001 0.00040 2.03467 A32 2.13456 0.00015 -0.00063 0.00017 -0.00047 2.13410 A33 2.11407 0.00006 0.00023 -0.00017 0.00007 2.11414 A34 1.38278 -0.00022 0.00107 -0.00006 0.00101 1.38380 A35 1.57907 -0.00006 0.00189 0.00098 0.00288 1.58195 A36 2.01732 0.00011 0.00032 -0.00163 -0.00129 2.01603 A37 2.11838 0.00023 -0.00048 -0.00024 -0.00073 2.11765 A38 1.99750 0.00004 0.00055 0.00082 0.00137 1.99887 A39 2.12558 -0.00018 -0.00111 -0.00039 -0.00150 2.12408 A40 1.58885 0.00020 -0.00190 -0.00120 -0.00310 1.58575 A41 1.99125 0.00013 0.00292 0.00002 0.00294 1.99419 A42 2.11967 0.00029 0.00014 0.00006 0.00019 2.11987 A43 2.13024 -0.00020 -0.00090 -0.00090 -0.00179 2.12845 A44 2.00092 -0.00003 -0.00001 0.00091 0.00089 2.00180 A45 1.64056 -0.00038 -0.00159 -0.00238 -0.00396 1.63659 A46 1.83671 -0.00007 0.00575 0.00343 0.00919 1.84590 A47 1.60116 0.00095 -0.00179 -0.00113 -0.00291 1.59824 A48 1.51429 -0.00043 -0.00272 -0.00281 -0.00553 1.50876 A49 1.60888 -0.00009 0.00699 0.00394 0.01093 1.61981 A50 2.03412 -0.00035 0.00010 0.00009 0.00019 2.03431 A51 2.13711 0.00054 -0.00031 -0.00005 -0.00036 2.13675 A52 2.11183 -0.00020 0.00016 -0.00004 0.00012 2.11195 A53 2.13021 0.00020 -0.00005 -0.00010 -0.00015 2.13006 A54 2.00181 0.00004 0.00091 0.00029 0.00120 2.00301 A55 2.15117 -0.00024 -0.00086 -0.00019 -0.00105 2.15012 A56 2.12935 -0.00015 -0.00008 0.00018 0.00009 2.12943 A57 2.00230 0.00022 0.00098 0.00013 0.00111 2.00341 A58 2.15151 -0.00007 -0.00090 -0.00030 -0.00120 2.15031 D1 -1.26371 0.00028 -0.00147 0.00076 -0.00072 -1.26443 D2 1.60202 0.00012 -0.00326 0.00025 -0.00301 1.59901 D3 0.82060 0.00008 -0.00138 0.00113 -0.00025 0.82035 D4 -2.59685 -0.00007 -0.00316 0.00062 -0.00255 -2.59940 D5 3.00695 0.00069 -0.00018 0.00038 0.00018 3.00714 D6 -0.41050 0.00054 -0.00197 -0.00013 -0.00211 -0.41261 D7 1.29040 -0.00026 0.00271 -0.00108 0.00164 1.29204 D8 -1.60406 -0.00015 0.00148 -0.00042 0.00106 -1.60300 D9 -0.79374 -0.00008 0.00229 -0.00149 0.00081 -0.79293 D10 2.59499 0.00003 0.00107 -0.00083 0.00023 2.59522 D11 -2.98091 -0.00070 0.00103 -0.00079 0.00025 -2.98066 D12 0.40782 -0.00059 -0.00020 -0.00013 -0.00033 0.40749 D13 -2.95250 0.00110 0.00003 0.00265 0.00265 -2.94985 D14 0.27783 -0.00035 0.00315 0.00030 0.00345 0.28129 D15 1.58918 0.00072 0.00022 0.00031 0.00053 1.58971 D16 -0.10413 0.00086 -0.00192 0.00215 0.00021 -0.10392 D17 3.12620 -0.00059 0.00120 -0.00020 0.00101 3.12721 D18 -1.84564 0.00049 -0.00172 -0.00019 -0.00191 -1.84755 D19 -1.16208 -0.00272 -0.00029 -0.00287 -0.00314 -1.16523 D20 1.87792 -0.00105 -0.00385 -0.00021 -0.00405 1.87387 D21 -0.05514 0.00028 -0.00054 -0.00147 -0.00200 -0.05715 D22 -0.00564 -0.00013 -0.00327 -0.00035 -0.00362 -0.00926 D23 3.05628 0.00137 -0.00420 -0.00029 -0.00448 3.05180 D24 0.89806 0.00316 -0.00288 -0.00034 -0.00322 0.89484 D25 1.37221 0.00259 -0.00374 -0.00100 -0.00474 1.36747 D26 -3.06154 -0.00146 -0.00037 -0.00259 -0.00297 -3.06451 D27 0.00039 0.00003 -0.00130 -0.00253 -0.00383 -0.00344 D28 -2.15784 0.00183 0.00003 -0.00258 -0.00256 -2.16040 D29 -1.68368 0.00125 -0.00084 -0.00324 -0.00409 -1.68777 D30 -0.89280 -0.00341 -0.00159 -0.00078 -0.00237 -0.89517 D31 2.16912 -0.00191 -0.00252 -0.00072 -0.00322 2.16590 D32 0.01089 -0.00012 -0.00119 -0.00077 -0.00196 0.00893 D33 0.48505 -0.00069 -0.00206 -0.00143 -0.00348 0.48157 D34 2.14882 0.00006 0.00221 0.00207 0.00427 2.15310 D35 -2.00684 0.00033 0.00118 0.00162 0.00280 -2.00405 D36 0.19255 0.00012 0.00113 0.00117 0.00230 0.19485 D37 0.10724 -0.00046 0.00113 0.00285 0.00398 0.11123 D38 2.23476 -0.00019 0.00010 0.00240 0.00251 2.23727 D39 -1.84904 -0.00040 0.00005 0.00195 0.00201 -1.84703 D40 -2.14927 -0.00005 0.00341 0.00199 0.00539 -2.14388 D41 -0.02175 0.00021 0.00237 0.00154 0.00391 -0.01783 D42 2.17764 0.00000 0.00232 0.00109 0.00342 2.18106 D43 0.08904 -0.00028 0.00086 0.00229 0.00315 0.09220 D44 -1.94620 -0.00002 0.00045 0.00229 0.00274 -1.94346 D45 2.22837 -0.00006 0.00004 0.00232 0.00236 2.23073 D46 -0.26953 0.00054 0.00205 0.00026 0.00231 -0.26722 D47 2.95463 -0.00106 0.00308 0.00013 0.00323 2.95786 D48 -1.56713 -0.00080 -0.00020 -0.00015 -0.00035 -1.56748 D49 -2.01778 -0.00007 -0.00066 -0.00059 -0.00125 -2.01903 D50 3.13490 0.00071 0.00080 0.00090 0.00170 3.13659 D51 0.07587 -0.00089 0.00182 0.00077 0.00261 0.07849 D52 1.83729 -0.00064 -0.00145 0.00049 -0.00096 1.83633 D53 1.38664 0.00009 -0.00192 0.00005 -0.00186 1.38478 D54 -0.02169 0.00021 0.00236 0.00155 0.00391 -0.01779 D55 -2.22295 0.00029 0.00344 0.00325 0.00670 -2.21625 D56 1.97051 -0.00039 0.00170 0.00147 0.00317 1.97367 D57 -0.23075 -0.00031 0.00278 0.00318 0.00596 -0.22479 D58 -2.26671 0.00045 0.00321 0.00081 0.00402 -2.26270 D59 1.81522 0.00053 0.00430 0.00251 0.00681 1.82203 D60 0.94890 0.00028 0.00233 0.00248 0.00482 0.95372 D61 3.10700 -0.00009 0.00344 0.00245 0.00590 3.11290 D62 2.79863 0.00110 0.00232 0.00230 0.00462 2.80325 D63 -1.32646 0.00072 0.00342 0.00228 0.00570 -1.32076 D64 -0.03398 0.00012 -0.00030 -0.00087 -0.00116 -0.03514 D65 -1.49842 0.00039 -0.00337 -0.00207 -0.00544 -1.50386 D66 1.94439 0.00015 0.00051 -0.00269 -0.00218 1.94221 D67 1.43542 -0.00001 0.00182 0.00028 0.00209 1.43752 D68 -0.02902 0.00026 -0.00126 -0.00092 -0.00218 -0.03120 D69 -2.86940 0.00002 0.00262 -0.00154 0.00108 -2.86832 D70 -1.73120 -0.00015 0.00124 0.00089 0.00212 -1.72907 D71 3.08754 0.00012 -0.00184 -0.00032 -0.00215 3.08539 D72 0.24717 -0.00012 0.00204 -0.00094 0.00111 0.24827 D73 1.55846 0.00031 0.00080 0.00135 0.00215 1.56061 D74 -1.59179 0.00023 0.00051 0.00195 0.00246 -1.58933 D75 0.02137 -0.00019 0.00088 0.00102 0.00190 0.02327 D76 -3.12887 -0.00026 0.00059 0.00162 0.00221 -3.12667 D77 -3.09551 -0.00005 0.00146 0.00042 0.00188 -3.09363 D78 0.03743 -0.00013 0.00117 0.00102 0.00218 0.03961 D79 0.01147 -0.00012 -0.00125 -0.00082 -0.00207 0.00940 D80 -1.32891 0.00034 -0.00270 -0.00156 -0.00426 -1.33316 D81 2.09778 0.00010 0.00064 -0.00200 -0.00136 2.09642 D82 1.36672 -0.00045 0.00125 -0.00024 0.00100 1.36772 D83 0.02635 0.00002 -0.00020 -0.00099 -0.00118 0.02516 D84 -2.83015 -0.00022 0.00314 -0.00143 0.00171 -2.82844 D85 -2.09821 -0.00014 -0.00263 0.00063 -0.00199 -2.10020 D86 2.84460 0.00032 -0.00407 -0.00011 -0.00417 2.84043 D87 -0.01190 0.00008 -0.00074 -0.00055 -0.00128 -0.01318 D88 1.50844 -0.00034 -0.00198 -0.00098 -0.00297 1.50547 D89 -0.01435 -0.00034 0.00195 0.00272 0.00467 -0.00967 D90 -3.13945 0.00019 0.00516 0.00297 0.00812 -3.13133 D91 -1.89851 -0.00015 -0.00523 -0.00084 -0.00607 -1.90458 D92 2.86188 -0.00014 -0.00130 0.00286 0.00157 2.86346 D93 -0.26322 0.00039 0.00191 0.00311 0.00502 -0.25820 D94 -1.22361 -0.00050 0.00039 -0.00036 0.00003 -1.22358 D95 1.91889 -0.00047 0.00214 -0.00057 0.00158 1.92047 D96 -1.56994 -0.00045 0.00099 0.00002 0.00102 -1.56892 D97 1.57256 -0.00043 0.00274 -0.00019 0.00256 1.57512 D98 0.00659 0.00041 -0.00237 -0.00265 -0.00502 0.00157 D99 -3.13410 0.00044 -0.00062 -0.00286 -0.00348 -3.13758 D100 3.13195 -0.00011 -0.00552 -0.00290 -0.00842 3.12353 D101 -0.00874 -0.00008 -0.00377 -0.00311 -0.00688 -0.01562 D102 -0.01109 -0.00015 0.00096 0.00082 0.00178 -0.00930 D103 3.13991 -0.00007 0.00127 0.00016 0.00144 3.14135 D104 3.12952 -0.00018 -0.00094 0.00104 0.00011 3.12963 D105 -0.00267 -0.00010 -0.00063 0.00039 -0.00024 -0.00290 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.019697 0.001800 NO RMS Displacement 0.003570 0.001200 NO Predicted change in Energy=-9.409302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011149 -0.002179 -0.047458 2 1 0 -0.039538 0.009010 1.064146 3 1 0 1.081114 -0.003206 -0.294260 4 6 0 -0.797350 -1.173138 -0.585079 5 1 0 -0.463826 -2.193370 -0.495051 6 6 0 -2.085483 -0.732108 -0.828489 7 1 0 -2.945737 -1.337940 -1.054814 8 6 0 -0.798148 1.154047 -0.610056 9 1 0 -0.457145 2.174309 -0.564872 10 6 0 -2.083320 0.708698 -0.851095 11 1 0 -2.941080 1.309620 -1.099346 12 6 0 -1.015802 -1.554743 -3.343985 13 6 0 -0.008170 -0.747239 -2.594011 14 6 0 -0.016295 0.621452 -2.638886 15 6 0 -1.049504 1.368624 -3.412027 16 6 0 -2.066208 0.543503 -4.144460 17 6 0 -2.053970 -0.789463 -4.109041 18 1 0 0.876589 -1.306835 -2.275846 19 1 0 0.854362 1.214938 -2.348075 20 1 0 -2.806658 1.120374 -4.704231 21 1 0 -2.784888 -1.408832 -4.634796 22 8 0 -1.067110 2.580390 -3.472335 23 8 0 -0.990063 -2.767425 -3.362631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112815 0.000000 3 H 1.098061 1.761045 0.000000 4 C 1.521135 2.166032 2.232027 0.000000 5 H 2.286320 2.731592 2.687745 1.077133 0.000000 6 C 2.353438 2.883958 3.293028 1.383128 2.208221 7 H 3.397381 3.840606 4.309929 2.205307 2.684209 8 C 1.519321 2.165538 2.229482 2.327320 3.366036 9 H 2.285633 2.741645 2.679747 3.364752 4.368243 10 C 2.353292 2.886998 3.290975 2.294732 3.342384 11 H 3.397490 3.845937 4.306939 3.320262 4.332771 12 C 3.785787 4.778079 4.013123 2.793727 2.971355 13 C 2.653380 3.735641 2.651223 2.200001 2.589315 14 C 2.665553 3.753409 2.663040 2.837028 3.566446 15 C 3.784761 4.785886 4.017701 3.809957 4.641075 16 C 4.625864 5.614504 5.002857 4.150429 4.834904 17 C 4.623958 5.608686 4.999950 3.760932 4.190517 18 H 2.723385 3.704900 2.380748 2.382989 2.398726 19 H 2.735914 3.727811 2.398635 3.396943 4.097302 20 H 5.557491 6.493556 5.985403 5.124933 5.846962 21 H 5.553392 6.482681 5.980134 4.517307 4.810438 22 O 4.422905 5.314843 4.624932 4.743205 5.658353 23 O 4.431635 5.311163 4.620129 3.208378 2.971445 6 7 8 9 10 6 C 0.000000 7 H 1.076240 0.000000 8 C 2.294019 3.319630 0.000000 9 H 3.341892 4.332323 1.076689 0.000000 10 C 1.440986 2.230245 1.381341 2.207801 0.000000 11 H 2.230261 2.647938 2.203580 2.683894 1.076330 12 C 2.854587 3.001992 3.854775 4.684165 3.532317 13 C 2.726267 3.368584 2.859202 3.585308 3.076323 14 C 3.064507 3.863953 2.238549 2.628165 2.734301 15 C 3.487263 4.059266 2.821394 3.017666 2.839481 16 C 3.552918 3.722810 3.804307 4.249949 3.297550 17 C 3.281205 3.228680 4.194903 4.888244 3.586023 18 H 3.346494 4.012737 3.411091 4.101785 3.854005 19 H 3.839638 4.757149 2.399002 2.412521 3.335747 20 H 4.355820 4.402374 4.560429 4.874965 3.941999 21 H 3.928752 3.584294 5.168560 5.900980 4.392325 22 O 4.358859 4.972620 3.209273 2.998383 3.377397 23 O 3.429918 3.345760 4.794940 5.703701 4.425659 11 12 13 14 15 11 H 0.000000 12 C 4.116998 0.000000 13 C 3.881579 1.493267 0.000000 14 C 3.376111 2.496399 1.369451 0.000000 15 C 2.988316 2.924354 2.496078 1.491151 0.000000 16 C 3.259610 2.479264 2.881915 2.544597 1.500324 17 C 3.775099 1.499585 2.546055 2.881693 2.480347 18 H 4.775414 2.187127 1.094155 2.155767 3.486950 19 H 3.996707 3.487189 2.157449 1.093088 2.186394 20 H 3.612351 3.494809 3.971466 3.507235 2.195225 21 H 4.462486 2.194799 3.508941 3.971248 3.495853 22 O 3.279892 4.137443 3.600823 2.374086 1.213393 23 O 5.054821 1.213098 2.374035 3.599517 4.136771 16 17 18 19 20 16 C 0.000000 17 C 1.333493 0.000000 18 H 3.946584 3.495204 0.000000 19 H 3.493932 3.946773 2.522905 0.000000 20 H 1.092881 2.137351 5.035346 4.354708 0.000000 21 H 2.137415 1.092830 4.356772 5.035613 2.530253 22 O 2.366191 3.568640 4.507779 2.611604 2.583649 23 O 3.568136 2.366719 2.607455 4.504492 4.496097 21 22 23 21 H 0.000000 22 O 4.496217 0.000000 23 O 2.585647 5.349495 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413599 0.222226 0.532341 2 1 0 3.478544 0.328507 0.227458 3 1 0 2.417960 0.236475 1.630300 4 6 0 1.577550 1.297918 -0.144240 5 1 0 1.625197 2.333591 0.147868 6 6 0 1.099143 0.785813 -1.336682 7 1 0 0.616266 1.331514 -2.128725 8 6 0 1.816078 -1.016928 -0.112487 9 1 0 2.052535 -2.013088 0.220699 10 6 0 1.240516 -0.648022 -1.312795 11 1 0 0.873308 -1.303530 -2.083479 12 6 0 -1.183768 1.372908 0.273382 13 6 0 -0.138113 0.688498 1.090715 14 6 0 -0.028763 -0.676460 1.108883 15 6 0 -0.927030 -1.540107 0.289883 16 6 0 -1.959772 -0.836649 -0.540516 17 6 0 -2.073297 0.491952 -0.552095 18 1 0 0.307525 1.311452 1.872067 19 1 0 0.517458 -1.202589 1.896076 20 1 0 -2.604351 -1.497336 -1.125665 21 1 0 -2.817929 1.023774 -1.149562 22 8 0 -0.852489 -2.751162 0.300569 23 8 0 -1.332933 2.576702 0.288760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0663735 1.0375933 0.6782626 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.4308386663 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.001241 0.000419 0.011801 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439997494129E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0011 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 -0.000052330 -0.000014941 0.000281985 2 1 0.000037104 -0.000002984 -0.000057868 3 1 0.000011426 -0.000005100 -0.000078941 4 6 -0.006568384 -0.003790166 0.017179141 5 1 -0.000046668 -0.000016553 0.000022414 6 6 0.000011859 0.000470107 -0.000189562 7 1 0.000160026 -0.000231113 -0.000111216 8 6 -0.005694639 0.004366450 0.015378485 9 1 -0.000079281 0.000004022 0.000082394 10 6 -0.000657685 -0.000674617 0.000440842 11 1 0.000080800 0.000251858 -0.000129924 12 6 0.000150276 0.000183144 0.000231025 13 6 0.006740028 0.003054619 -0.017480501 14 6 0.005934181 -0.003429398 -0.015909236 15 6 0.000379167 -0.000112792 0.000038845 16 6 -0.000181968 0.000237384 0.000097281 17 6 -0.000017457 -0.000189368 -0.000072969 18 1 -0.000102202 0.000192356 0.000135104 19 1 -0.000069863 -0.000244512 0.000164455 20 1 -0.000053013 -0.000054750 0.000136737 21 1 0.000011328 0.000050757 0.000027062 22 8 0.000092865 -0.000029515 -0.000200120 23 8 -0.000085569 -0.000014885 0.000014566 ------------------------------------------------------------------- Cartesian Forces: Max 0.017480501 RMS 0.004346092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012227187 RMS 0.001495725 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.43D-05 DEPred=-9.41D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 4.0363D+00 1.2568D-01 Trust test= 1.53D+00 RLast= 4.19D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00358 0.00765 0.01443 0.01618 0.01785 Eigenvalues --- 0.01991 0.02210 0.02239 0.02681 0.02949 Eigenvalues --- 0.03236 0.03435 0.03504 0.03821 0.04056 Eigenvalues --- 0.04369 0.04866 0.05575 0.05789 0.05994 Eigenvalues --- 0.06158 0.07090 0.07688 0.07989 0.08702 Eigenvalues --- 0.08974 0.09419 0.11880 0.12778 0.13396 Eigenvalues --- 0.14673 0.14834 0.15684 0.16001 0.16075 Eigenvalues --- 0.17131 0.19300 0.20324 0.26715 0.29021 Eigenvalues --- 0.30990 0.31190 0.31517 0.31790 0.32797 Eigenvalues --- 0.33717 0.33719 0.33761 0.34425 0.35080 Eigenvalues --- 0.35099 0.35965 0.38099 0.39908 0.44439 Eigenvalues --- 0.46015 0.46341 0.47408 0.57348 0.73710 Eigenvalues --- 0.870751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.61783925D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92323 -1.06978 -0.07809 0.26384 -0.03920 Iteration 1 RMS(Cart)= 0.00339383 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10292 -0.00006 0.00053 -0.00032 0.00021 2.10313 R2 2.07503 0.00003 -0.00055 0.00033 -0.00022 2.07481 R3 2.87453 0.00059 0.00009 0.00019 0.00028 2.87481 R4 2.87110 0.00067 -0.00008 0.00035 0.00027 2.87137 R5 2.03549 0.00000 -0.00010 0.00006 -0.00003 2.03545 R6 2.61373 -0.00083 0.00023 0.00020 0.00044 2.61417 R7 4.15740 0.01223 0.00000 0.00000 0.00000 4.15740 R8 2.03380 -0.00017 0.00022 0.00002 0.00024 2.03404 R9 2.72307 0.00032 -0.00068 0.00016 -0.00052 2.72255 R10 5.15190 0.00444 0.00087 -0.00197 -0.00111 5.15079 R11 5.67294 0.00063 0.00453 -0.00175 0.00278 5.67573 R12 2.03465 -0.00002 -0.00022 0.00006 -0.00016 2.03449 R13 2.61036 -0.00042 0.00015 0.00030 0.00045 2.61081 R14 4.23025 0.01163 0.00000 0.00000 0.00000 4.23025 R15 2.03397 -0.00019 0.00051 -0.00006 0.00045 2.03442 R16 5.16708 0.00417 0.00147 -0.00009 0.00139 5.16847 R17 5.36584 0.00195 0.00727 0.00198 0.00924 5.37508 R18 5.64710 -0.00012 0.00355 0.00089 0.00443 5.65153 R19 2.82187 -0.00041 -0.00044 -0.00008 -0.00052 2.82134 R20 2.83381 -0.00019 -0.00042 0.00023 -0.00018 2.83362 R21 2.29242 0.00001 -0.00010 0.00006 -0.00004 2.29238 R22 2.58789 -0.00087 0.00122 -0.00039 0.00083 2.58872 R23 2.06765 -0.00014 -0.00022 -0.00014 -0.00036 2.06729 R24 2.81787 -0.00084 -0.00058 -0.00014 -0.00073 2.81714 R25 2.06564 -0.00014 -0.00021 -0.00010 -0.00031 2.06532 R26 2.83520 0.00015 -0.00043 0.00017 -0.00025 2.83495 R27 2.29298 -0.00002 0.00022 0.00002 0.00024 2.29322 R28 2.51994 0.00005 0.00007 0.00050 0.00057 2.52051 R29 2.06525 -0.00006 -0.00017 0.00003 -0.00014 2.06511 R30 2.06515 -0.00005 -0.00018 0.00009 -0.00009 2.06506 A1 1.84306 0.00012 0.00085 -0.00018 0.00067 1.84373 A2 1.91408 -0.00051 -0.00071 0.00037 -0.00035 1.91373 A3 1.91557 -0.00051 -0.00028 0.00043 0.00015 1.91571 A4 2.02389 0.00003 0.00004 -0.00028 -0.00024 2.02365 A5 2.02253 0.00004 -0.00007 -0.00021 -0.00028 2.02225 A6 1.74348 0.00075 0.00003 -0.00003 0.00000 1.74348 A7 2.13532 0.00022 -0.00003 0.00001 -0.00002 2.13529 A8 1.88783 -0.00078 -0.00017 0.00015 -0.00002 1.88781 A9 2.22069 0.00051 -0.00034 0.00001 -0.00034 2.22036 A10 2.21671 -0.00088 0.00036 -0.00054 -0.00018 2.21653 A11 1.89672 0.00075 -0.00048 0.00008 -0.00040 1.89633 A12 0.93050 0.00320 -0.00028 0.00067 0.00039 0.93089 A13 2.16608 0.00025 0.00006 0.00059 0.00064 2.16672 A14 2.05979 -0.00156 0.00077 0.00038 0.00115 2.06094 A15 1.56504 -0.00002 -0.00127 -0.00003 -0.00131 1.56374 A16 1.25260 0.00123 -0.00095 -0.00038 -0.00134 1.25126 A17 2.13754 0.00020 0.00044 -0.00009 0.00036 2.13790 A18 1.89109 -0.00066 -0.00049 0.00013 -0.00036 1.89073 A19 2.22370 0.00042 -0.00003 -0.00008 -0.00011 2.22359 A20 1.89760 0.00024 0.00071 -0.00006 0.00065 1.89826 A21 2.16598 0.00036 0.00031 0.00052 0.00084 2.16681 A22 1.55028 -0.00018 0.00166 -0.00007 0.00159 1.55187 A23 1.82046 -0.00010 0.00230 0.00054 0.00283 1.82329 A24 2.21642 -0.00048 -0.00114 -0.00050 -0.00164 2.21478 A25 0.95335 0.00307 -0.00048 0.00004 -0.00045 0.95291 A26 1.31161 0.00243 -0.00171 -0.00058 -0.00229 1.30933 A27 2.05947 -0.00138 -0.00230 -0.00057 -0.00287 2.05660 A28 1.58257 0.00059 -0.00070 0.00011 -0.00059 1.58198 A29 1.47777 -0.00043 0.00196 0.00036 0.00232 1.48009 A30 1.66851 -0.00009 -0.00151 -0.00106 -0.00256 1.66595 A31 2.03467 -0.00024 0.00037 -0.00010 0.00027 2.03495 A32 2.13410 0.00020 -0.00026 0.00023 -0.00004 2.13406 A33 2.11414 0.00004 -0.00010 -0.00011 -0.00021 2.11393 A34 1.38380 -0.00022 0.00065 -0.00026 0.00039 1.38418 A35 1.58195 -0.00008 0.00160 0.00077 0.00238 1.58433 A36 2.01603 0.00009 -0.00082 -0.00125 -0.00207 2.01396 A37 2.11765 0.00028 -0.00052 0.00005 -0.00047 2.11718 A38 1.99887 -0.00004 0.00183 0.00001 0.00184 2.00071 A39 2.12408 -0.00014 -0.00175 0.00015 -0.00160 2.12248 A40 1.58575 0.00029 -0.00195 -0.00065 -0.00261 1.58314 A41 1.99419 0.00005 0.00182 -0.00021 0.00160 1.99579 A42 2.11987 0.00038 -0.00007 0.00031 0.00024 2.12010 A43 2.12845 -0.00018 -0.00208 -0.00019 -0.00226 2.12619 A44 2.00180 -0.00014 0.00171 -0.00004 0.00166 2.00347 A45 1.63659 -0.00038 -0.00285 -0.00230 -0.00515 1.63144 A46 1.84590 -0.00016 0.00583 0.00280 0.00863 1.85453 A47 1.59824 0.00095 -0.00180 -0.00068 -0.00247 1.59577 A48 1.50876 -0.00042 -0.00367 -0.00272 -0.00639 1.50236 A49 1.61981 -0.00016 0.00666 0.00318 0.00985 1.62966 A50 2.03431 -0.00043 0.00035 -0.00011 0.00023 2.03453 A51 2.13675 0.00059 -0.00028 0.00009 -0.00019 2.13656 A52 2.11195 -0.00017 -0.00010 0.00002 -0.00007 2.11189 A53 2.13006 0.00018 -0.00019 -0.00014 -0.00034 2.12972 A54 2.00301 -0.00006 0.00118 -0.00026 0.00091 2.00392 A55 2.15012 -0.00012 -0.00099 0.00040 -0.00058 2.14954 A56 2.12943 -0.00017 0.00005 -0.00002 0.00003 2.12946 A57 2.00341 0.00011 0.00108 -0.00036 0.00072 2.00413 A58 2.15031 0.00006 -0.00113 0.00038 -0.00074 2.14957 D1 -1.26443 0.00028 0.00004 0.00053 0.00057 -1.26386 D2 1.59901 0.00018 -0.00190 0.00113 -0.00077 1.59824 D3 0.82035 0.00007 0.00064 0.00038 0.00102 0.82137 D4 -2.59940 -0.00003 -0.00130 0.00098 -0.00032 -2.59972 D5 3.00714 0.00067 0.00059 -0.00006 0.00053 3.00767 D6 -0.41261 0.00057 -0.00134 0.00054 -0.00081 -0.41342 D7 1.29204 -0.00028 0.00057 -0.00116 -0.00058 1.29146 D8 -1.60300 -0.00017 0.00090 -0.00101 -0.00011 -1.60310 D9 -0.79293 -0.00007 -0.00028 -0.00110 -0.00138 -0.79431 D10 2.59522 0.00003 0.00005 -0.00096 -0.00091 2.59431 D11 -2.98066 -0.00068 -0.00031 -0.00061 -0.00092 -2.98157 D12 0.40749 -0.00057 0.00002 -0.00046 -0.00044 0.40705 D13 -2.94985 0.00107 0.00118 0.00114 0.00232 -2.94753 D14 0.28129 -0.00040 0.00197 -0.00040 0.00157 0.28285 D15 1.58971 0.00068 0.00049 -0.00014 0.00035 1.59006 D16 -0.10392 0.00089 -0.00082 0.00178 0.00096 -0.10296 D17 3.12721 -0.00059 -0.00003 0.00024 0.00021 3.12742 D18 -1.84755 0.00050 -0.00150 0.00050 -0.00101 -1.84856 D19 -1.16523 -0.00268 -0.00159 -0.00200 -0.00359 -1.16882 D20 1.87387 -0.00099 -0.00252 -0.00027 -0.00279 1.87109 D21 -0.05715 0.00029 -0.00142 -0.00105 -0.00247 -0.05962 D22 -0.00926 -0.00007 -0.00191 0.00011 -0.00180 -0.01106 D23 3.05180 0.00139 -0.00340 -0.00042 -0.00381 3.04799 D24 0.89484 0.00315 -0.00191 0.00015 -0.00176 0.89308 D25 1.36747 0.00256 -0.00293 -0.00036 -0.00329 1.36418 D26 -3.06451 -0.00142 -0.00117 -0.00130 -0.00247 -3.06698 D27 -0.00344 0.00004 -0.00266 -0.00183 -0.00449 -0.00793 D28 -2.16040 0.00180 -0.00117 -0.00127 -0.00244 -2.16284 D29 -1.68777 0.00121 -0.00219 -0.00178 -0.00396 -1.69173 D30 -0.89517 -0.00334 -0.00118 -0.00058 -0.00176 -0.89693 D31 2.16590 -0.00188 -0.00267 -0.00111 -0.00377 2.16212 D32 0.00893 -0.00012 -0.00118 -0.00054 -0.00172 0.00721 D33 0.48157 -0.00071 -0.00219 -0.00106 -0.00325 0.47832 D34 2.15310 -0.00001 0.00278 0.00127 0.00405 2.15715 D35 -2.00405 0.00031 0.00184 0.00118 0.00302 -2.00103 D36 0.19485 0.00013 0.00046 0.00137 0.00183 0.19667 D37 0.11123 -0.00048 0.00282 0.00202 0.00484 0.11607 D38 2.23727 -0.00016 0.00188 0.00193 0.00381 2.24108 D39 -1.84703 -0.00033 0.00051 0.00211 0.00262 -1.84440 D40 -2.14388 -0.00010 0.00330 0.00117 0.00447 -2.13940 D41 -0.01783 0.00022 0.00236 0.00108 0.00344 -0.01439 D42 2.18106 0.00004 0.00098 0.00127 0.00225 2.18331 D43 0.09220 -0.00029 0.00228 0.00165 0.00393 0.09613 D44 -1.94346 0.00000 0.00190 0.00177 0.00368 -1.93978 D45 2.23073 -0.00003 0.00181 0.00181 0.00363 2.23436 D46 -0.26722 0.00049 0.00108 0.00024 0.00131 -0.26591 D47 2.95786 -0.00107 0.00253 0.00073 0.00325 2.96111 D48 -1.56748 -0.00075 -0.00029 0.00025 -0.00004 -1.56752 D49 -2.01903 -0.00007 -0.00075 -0.00018 -0.00092 -2.01995 D50 3.13659 0.00066 0.00135 0.00039 0.00173 3.13833 D51 0.07849 -0.00090 0.00280 0.00088 0.00367 0.08216 D52 1.83633 -0.00058 -0.00002 0.00040 0.00038 1.83671 D53 1.38478 0.00010 -0.00048 -0.00003 -0.00050 1.38428 D54 -0.01779 0.00022 0.00235 0.00109 0.00344 -0.01435 D55 -2.21625 0.00025 0.00522 0.00175 0.00697 -2.20928 D56 1.97367 -0.00038 0.00212 0.00104 0.00317 1.97684 D57 -0.22479 -0.00035 0.00499 0.00171 0.00670 -0.21809 D58 -2.26270 0.00046 0.00179 0.00073 0.00253 -2.26017 D59 1.82203 0.00049 0.00466 0.00140 0.00606 1.82809 D60 0.95372 0.00033 0.00322 0.00220 0.00542 0.95914 D61 3.11290 -0.00005 0.00359 0.00209 0.00567 3.11857 D62 2.80325 0.00106 0.00318 0.00191 0.00509 2.80834 D63 -1.32076 0.00068 0.00355 0.00180 0.00534 -1.31542 D64 -0.03514 0.00013 -0.00085 -0.00064 -0.00149 -0.03663 D65 -1.50386 0.00044 -0.00331 -0.00139 -0.00470 -1.50856 D66 1.94221 0.00014 -0.00150 -0.00212 -0.00362 1.93859 D67 1.43752 -0.00004 0.00098 -0.00018 0.00080 1.43832 D68 -0.03120 0.00026 -0.00148 -0.00092 -0.00241 -0.03361 D69 -2.86832 -0.00003 0.00033 -0.00166 -0.00133 -2.86965 D70 -1.72907 -0.00016 0.00140 0.00052 0.00193 -1.72714 D71 3.08539 0.00015 -0.00106 -0.00022 -0.00128 3.08411 D72 0.24827 -0.00015 0.00075 -0.00096 -0.00020 0.24807 D73 1.56061 0.00029 0.00133 0.00118 0.00251 1.56311 D74 -1.58933 0.00022 0.00190 0.00159 0.00349 -1.58584 D75 0.02327 -0.00018 0.00116 0.00087 0.00203 0.02530 D76 -3.12667 -0.00025 0.00174 0.00128 0.00302 -3.12365 D77 -3.09363 -0.00007 0.00075 0.00017 0.00091 -3.09272 D78 0.03961 -0.00014 0.00132 0.00058 0.00190 0.04152 D79 0.00940 -0.00012 -0.00125 -0.00057 -0.00182 0.00758 D80 -1.33316 0.00034 -0.00278 -0.00106 -0.00384 -1.33700 D81 2.09642 0.00008 -0.00119 -0.00137 -0.00256 2.09386 D82 1.36772 -0.00047 0.00057 -0.00041 0.00017 1.36789 D83 0.02516 -0.00001 -0.00096 -0.00089 -0.00185 0.02331 D84 -2.82844 -0.00026 0.00063 -0.00120 -0.00058 -2.82902 D85 -2.10020 -0.00013 -0.00074 0.00036 -0.00037 -2.10057 D86 2.84043 0.00034 -0.00227 -0.00013 -0.00240 2.83803 D87 -0.01318 0.00008 -0.00068 -0.00044 -0.00112 -0.01430 D88 1.50547 -0.00031 -0.00142 -0.00071 -0.00213 1.50335 D89 -0.00967 -0.00032 0.00358 0.00267 0.00626 -0.00342 D90 -3.13133 0.00014 0.00532 0.00264 0.00797 -3.12337 D91 -1.90458 -0.00009 -0.00346 -0.00045 -0.00392 -1.90850 D92 2.86346 -0.00009 0.00154 0.00293 0.00447 2.86792 D93 -0.25820 0.00037 0.00328 0.00290 0.00618 -0.25202 D94 -1.22358 -0.00054 -0.00057 -0.00088 -0.00145 -1.22503 D95 1.92047 -0.00052 -0.00001 -0.00071 -0.00070 1.91976 D96 -1.56892 -0.00047 -0.00008 -0.00064 -0.00072 -1.56964 D97 1.57512 -0.00045 0.00049 -0.00046 0.00003 1.57515 D98 0.00157 0.00041 -0.00394 -0.00275 -0.00670 -0.00513 D99 -3.13758 0.00042 -0.00337 -0.00258 -0.00595 3.13965 D100 3.12353 -0.00004 -0.00566 -0.00272 -0.00839 3.11514 D101 -0.01562 -0.00002 -0.00509 -0.00255 -0.00764 -0.02326 D102 -0.00930 -0.00016 0.00162 0.00102 0.00264 -0.00666 D103 3.14135 -0.00008 0.00099 0.00057 0.00156 -3.14028 D104 3.12963 -0.00018 0.00100 0.00082 0.00183 3.13146 D105 -0.00290 -0.00010 0.00037 0.00038 0.00075 -0.00215 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.020183 0.001800 NO RMS Displacement 0.003395 0.001200 NO Predicted change in Energy=-6.036801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010967 -0.000615 -0.047015 2 1 0 -0.040047 0.011333 1.064677 3 1 0 1.080718 0.000445 -0.294223 4 6 0 -0.794999 -1.174036 -0.583495 5 1 0 -0.459468 -2.193451 -0.491894 6 6 0 -2.084555 -0.736258 -0.826547 7 1 0 -2.943841 -1.344715 -1.050090 8 6 0 -0.800883 1.153333 -0.610998 9 1 0 -0.462843 2.174515 -0.566336 10 6 0 -2.084995 0.704228 -0.852090 11 1 0 -2.942873 1.303931 -1.103894 12 6 0 -1.017315 -1.553360 -3.344816 13 6 0 -0.009419 -0.747715 -2.593748 14 6 0 -0.015869 0.621419 -2.638788 15 6 0 -1.045557 1.369794 -3.414714 16 6 0 -2.066237 0.546556 -4.143453 17 6 0 -2.055480 -0.786734 -4.108336 18 1 0 0.875205 -1.306744 -2.274864 19 1 0 0.856114 1.211744 -2.346141 20 1 0 -2.807945 1.123853 -4.700971 21 1 0 -2.788681 -1.404436 -4.632771 22 8 0 -1.056429 2.581425 -3.481501 23 8 0 -0.992647 -2.766022 -3.364693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112926 0.000000 3 H 1.097944 1.761489 0.000000 4 C 1.521286 2.165993 2.231905 0.000000 5 H 2.286429 2.731282 2.687830 1.077115 0.000000 6 C 2.353732 2.883685 3.293184 1.383359 2.208237 7 H 3.397596 3.839678 4.310205 2.205531 2.684035 8 C 1.519465 2.165854 2.229332 2.327540 3.366261 9 H 2.285909 2.741955 2.680151 3.365029 4.368602 10 C 2.353297 2.887198 3.290633 2.294365 3.341949 11 H 3.397647 3.847065 4.306267 3.320317 4.332843 12 C 3.787331 4.779848 4.015242 2.796106 2.976588 13 C 2.654133 3.736464 2.652538 2.200000 2.590460 14 C 2.665508 3.753457 2.661784 2.838121 3.567832 15 C 3.786246 4.787631 4.016669 3.814401 4.645760 16 C 4.625470 5.613958 5.001813 4.153286 4.839754 17 C 4.624123 5.608828 5.000285 3.763419 4.195802 18 H 2.723268 3.705070 2.381998 2.380739 2.397203 19 H 2.733142 3.725288 2.393337 3.394855 4.094428 20 H 5.556078 6.491661 5.983575 5.126974 5.851169 21 H 5.553188 6.482307 5.980714 4.519346 4.816081 22 O 4.427410 5.320352 4.624673 4.750819 5.665118 23 O 4.434152 5.314176 4.623848 3.210692 2.977430 6 7 8 9 10 6 C 0.000000 7 H 1.076366 0.000000 8 C 2.294522 3.320440 0.000000 9 H 3.342194 4.332938 1.076605 0.000000 10 C 1.440712 2.230469 1.381581 2.207889 0.000000 11 H 2.230695 2.649193 2.203122 2.682803 1.076571 12 C 2.854529 3.003465 3.853153 4.682354 3.528502 13 C 2.725678 3.368994 2.858618 3.585446 3.074009 14 C 3.067078 3.868160 2.238551 2.628108 2.735037 15 C 3.494793 4.069827 2.822684 3.016685 2.844372 16 C 3.556376 3.730414 3.800991 4.244630 3.295191 17 C 3.282306 3.233171 4.191569 4.883775 3.581477 18 H 3.344138 4.010814 3.410234 4.102268 3.851114 19 H 3.840757 4.759715 2.399952 2.415426 3.337646 20 H 4.358264 4.409221 4.555990 4.868121 3.938608 21 H 3.928052 3.586536 5.164125 5.895278 4.385794 22 O 4.371824 4.988854 3.216293 3.002684 3.390519 23 O 3.428468 3.344347 4.793846 5.702666 4.421429 11 12 13 14 15 11 H 0.000000 12 C 4.110185 0.000000 13 C 3.877380 1.492991 0.000000 14 C 3.374771 2.496204 1.369890 0.000000 15 C 2.990659 2.924125 2.496280 1.490766 0.000000 16 C 3.252849 2.479456 2.882226 2.544333 1.500189 17 C 3.766301 1.499487 2.545951 2.881403 2.480256 18 H 4.771217 2.187979 1.093965 2.155055 3.486035 19 H 3.997996 3.486099 2.156371 1.092923 2.187048 20 H 3.604109 3.494707 3.971764 3.507239 2.195667 21 H 4.451068 2.195163 3.509017 3.970963 3.495497 22 O 3.292974 4.137229 3.601044 2.373723 1.213520 23 O 5.047684 1.213076 2.373743 3.599415 4.136457 16 17 18 19 20 16 C 0.000000 17 C 1.333796 0.000000 18 H 3.946951 3.495847 0.000000 19 H 3.494701 3.946723 2.519569 0.000000 20 H 1.092808 2.137233 5.035811 4.356406 0.000000 21 H 2.137225 1.092781 4.358134 5.035634 2.529283 22 O 2.366133 3.568687 4.506112 2.612066 2.584459 23 O 3.568226 2.366474 2.608849 4.503109 4.495784 21 22 23 21 H 0.000000 22 O 4.495911 0.000000 23 O 2.586054 5.349104 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.418367 0.171025 0.533609 2 1 0 3.485517 0.256263 0.229419 3 1 0 2.421989 0.179564 1.631514 4 6 0 1.605863 1.267954 -0.137877 5 1 0 1.676002 2.300920 0.159175 6 6 0 1.117902 0.772523 -1.333754 7 1 0 0.649233 1.333157 -2.124073 8 6 0 1.794577 -1.051835 -0.117753 9 1 0 2.009795 -2.054619 0.209636 10 6 0 1.227172 -0.663933 -1.316230 11 1 0 0.843926 -1.308634 -2.088556 12 6 0 -1.156711 1.394063 0.275022 13 6 0 -0.124539 0.688291 1.090821 14 6 0 -0.042179 -0.679033 1.106362 15 6 0 -0.958699 -1.523321 0.288100 16 6 0 -1.973769 -0.798429 -0.545405 17 6 0 -2.061432 0.532455 -0.554180 18 1 0 0.333599 1.299235 1.874158 19 1 0 0.494674 -1.215108 1.893058 20 1 0 -2.629044 -1.444523 -1.134817 21 1 0 -2.793975 1.079311 -1.152928 22 8 0 -0.913090 -2.735892 0.302993 23 8 0 -1.283288 2.600377 0.293398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0655372 1.0370693 0.6779632 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.3769701855 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.001126 0.000255 0.009933 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439889806797E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0011 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 -0.000201697 -0.000019889 0.000237732 2 1 0.000064112 0.000008347 -0.000127714 3 1 0.000067956 -0.000004376 -0.000044119 4 6 -0.006679469 -0.003682205 0.017208283 5 1 -0.000026517 -0.000008915 -0.000005604 6 6 0.000180812 0.000421494 -0.000238879 7 1 0.000223872 -0.000170067 -0.000160733 8 6 -0.005826093 0.004101044 0.015253585 9 1 -0.000040689 0.000007787 0.000063596 10 6 -0.000603007 -0.000292636 0.000366673 11 1 0.000081419 0.000110093 -0.000008897 12 6 0.000090246 0.000068117 0.000258586 13 6 0.006784875 0.003522440 -0.017418356 14 6 0.005969049 -0.003966431 -0.015663199 15 6 0.000381946 0.000178971 -0.000048129 16 6 -0.000186578 -0.000211455 0.000120138 17 6 -0.000090491 0.000247847 -0.000072079 18 1 -0.000089009 0.000012721 0.000089197 19 1 -0.000083627 -0.000029270 0.000131390 20 1 -0.000015645 0.000006580 0.000123559 21 1 0.000034365 -0.000011400 0.000040935 22 8 0.000031238 -0.000170549 -0.000098181 23 8 -0.000067066 -0.000118248 -0.000007783 ------------------------------------------------------------------- Cartesian Forces: Max 0.017418356 RMS 0.004337107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012193722 RMS 0.001488277 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.08D-05 DEPred=-6.04D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 4.0363D+00 1.1954D-01 Trust test= 1.78D+00 RLast= 3.98D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00300 0.00699 0.01422 0.01588 0.01785 Eigenvalues --- 0.02010 0.02212 0.02235 0.02717 0.02916 Eigenvalues --- 0.03165 0.03429 0.03468 0.03749 0.03969 Eigenvalues --- 0.04350 0.04452 0.05188 0.05646 0.05924 Eigenvalues --- 0.06313 0.07069 0.07783 0.07989 0.08269 Eigenvalues --- 0.08952 0.09169 0.11656 0.12863 0.13411 Eigenvalues --- 0.14630 0.14825 0.16001 0.16070 0.16390 Eigenvalues --- 0.17266 0.19575 0.20568 0.26648 0.28990 Eigenvalues --- 0.30982 0.31453 0.31748 0.32271 0.32570 Eigenvalues --- 0.33718 0.33721 0.33779 0.34301 0.35018 Eigenvalues --- 0.35088 0.35322 0.38038 0.39855 0.44563 Eigenvalues --- 0.46242 0.46568 0.47838 0.57651 0.74250 Eigenvalues --- 0.871241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.52428650D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27510 -1.59487 -0.01768 0.41677 -0.07932 Iteration 1 RMS(Cart)= 0.00368653 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10313 -0.00013 -0.00025 -0.00016 -0.00041 2.10272 R2 2.07481 0.00008 0.00010 0.00006 0.00016 2.07498 R3 2.87481 0.00049 0.00014 -0.00020 -0.00007 2.87475 R4 2.87137 0.00059 0.00024 -0.00014 0.00011 2.87148 R5 2.03545 0.00000 -0.00001 -0.00002 -0.00003 2.03542 R6 2.61417 -0.00102 0.00037 -0.00017 0.00020 2.61437 R7 4.15740 0.01219 0.00000 0.00000 0.00000 4.15740 R8 2.03404 -0.00022 0.00019 -0.00003 0.00015 2.03419 R9 2.72255 0.00030 -0.00075 -0.00006 -0.00082 2.72174 R10 5.15079 0.00442 -0.00230 -0.00070 -0.00301 5.14777 R11 5.67573 0.00060 -0.00162 -0.00224 -0.00385 5.67188 R12 2.03449 0.00000 -0.00012 0.00000 -0.00012 2.03436 R13 2.61081 -0.00060 0.00055 -0.00009 0.00046 2.61127 R14 4.23025 0.01155 0.00000 0.00000 0.00000 4.23025 R15 2.03442 -0.00031 0.00034 -0.00015 0.00020 2.03462 R16 5.16847 0.00416 0.00096 0.00110 0.00206 5.17054 R17 5.37508 0.00187 0.00620 0.00181 0.00800 5.38308 R18 5.65153 -0.00011 0.00227 0.00172 0.00399 5.65551 R19 2.82134 -0.00031 -0.00061 0.00007 -0.00054 2.82081 R20 2.83362 -0.00013 0.00008 0.00008 0.00017 2.83379 R21 2.29238 0.00012 0.00029 -0.00020 0.00009 2.29247 R22 2.58872 -0.00107 0.00059 0.00011 0.00070 2.58941 R23 2.06729 -0.00005 -0.00050 0.00016 -0.00034 2.06696 R24 2.81714 -0.00076 -0.00089 0.00007 -0.00083 2.81631 R25 2.06532 -0.00005 -0.00046 0.00021 -0.00025 2.06507 R26 2.83495 0.00019 -0.00012 0.00011 -0.00001 2.83494 R27 2.29322 -0.00017 -0.00011 0.00007 -0.00004 2.29318 R28 2.52051 -0.00023 0.00062 -0.00103 -0.00040 2.52011 R29 2.06511 -0.00005 -0.00018 -0.00012 -0.00030 2.06480 R30 2.06506 -0.00004 -0.00011 -0.00012 -0.00022 2.06484 A1 1.84373 0.00009 0.00048 -0.00019 0.00029 1.84402 A2 1.91373 -0.00048 0.00028 0.00015 0.00043 1.91417 A3 1.91571 -0.00051 0.00055 0.00002 0.00057 1.91628 A4 2.02365 0.00003 -0.00058 -0.00003 -0.00060 2.02304 A5 2.02225 0.00005 -0.00052 -0.00002 -0.00055 2.02170 A6 1.74348 0.00074 -0.00016 0.00010 -0.00006 1.74342 A7 2.13529 0.00022 0.00009 0.00015 0.00025 2.13554 A8 1.88781 -0.00078 0.00007 -0.00005 0.00002 1.88783 A9 2.22036 0.00052 -0.00039 0.00003 -0.00037 2.21999 A10 2.21653 -0.00088 -0.00105 -0.00039 -0.00144 2.21509 A11 1.89633 0.00078 -0.00007 0.00014 0.00008 1.89640 A12 0.93089 0.00318 0.00078 0.00023 0.00101 0.93190 A13 2.16672 0.00021 0.00125 0.00030 0.00154 2.16826 A14 2.06094 -0.00155 0.00023 -0.00013 0.00010 2.06105 A15 1.56374 0.00000 -0.00015 0.00025 0.00010 1.56384 A16 1.25126 0.00125 -0.00048 0.00008 -0.00040 1.25086 A17 2.13790 0.00016 0.00026 -0.00010 0.00016 2.13806 A18 1.89073 -0.00063 -0.00019 -0.00001 -0.00021 1.89053 A19 2.22359 0.00043 -0.00042 0.00006 -0.00037 2.22322 A20 1.89826 0.00019 0.00024 -0.00011 0.00014 1.89839 A21 2.16681 0.00031 0.00176 0.00016 0.00191 2.16872 A22 1.55187 -0.00024 0.00042 -0.00021 0.00021 1.55208 A23 1.82329 -0.00014 0.00128 0.00012 0.00140 1.82469 A24 2.21478 -0.00038 -0.00217 -0.00010 -0.00227 2.21250 A25 0.95291 0.00304 -0.00030 -0.00037 -0.00067 0.95224 A26 1.30933 0.00241 -0.00169 -0.00079 -0.00248 1.30685 A27 2.05660 -0.00129 -0.00243 -0.00006 -0.00248 2.05411 A28 1.58198 0.00057 -0.00001 0.00043 0.00042 1.58240 A29 1.48009 -0.00044 0.00102 -0.00025 0.00077 1.48086 A30 1.66595 -0.00006 -0.00232 -0.00062 -0.00294 1.66301 A31 2.03495 -0.00028 0.00009 0.00001 0.00009 2.03503 A32 2.13406 0.00021 0.00028 0.00009 0.00037 2.13443 A33 2.11393 0.00006 -0.00033 -0.00009 -0.00042 2.11351 A34 1.38418 -0.00023 -0.00011 -0.00051 -0.00062 1.38356 A35 1.58433 -0.00011 0.00145 0.00044 0.00188 1.58621 A36 2.01396 0.00010 -0.00213 -0.00049 -0.00261 2.01134 A37 2.11718 0.00027 -0.00019 -0.00019 -0.00038 2.11680 A38 2.00071 -0.00010 0.00179 -0.00028 0.00151 2.00222 A39 2.12248 -0.00007 -0.00134 0.00058 -0.00076 2.12172 A40 1.58314 0.00035 -0.00169 -0.00047 -0.00215 1.58099 A41 1.99579 0.00001 0.00032 0.00005 0.00036 1.99615 A42 2.12010 0.00040 0.00015 -0.00002 0.00013 2.12023 A43 2.12619 -0.00011 -0.00208 0.00050 -0.00158 2.12461 A44 2.00347 -0.00023 0.00189 -0.00047 0.00144 2.00490 A45 1.63144 -0.00037 -0.00467 -0.00225 -0.00692 1.62452 A46 1.85453 -0.00022 0.00615 0.00231 0.00846 1.86299 A47 1.59577 0.00094 -0.00160 -0.00028 -0.00188 1.59389 A48 1.50236 -0.00042 -0.00540 -0.00257 -0.00797 1.49439 A49 1.62966 -0.00020 0.00672 0.00264 0.00936 1.63902 A50 2.03453 -0.00047 0.00029 -0.00008 0.00020 2.03473 A51 2.13656 0.00060 -0.00008 0.00010 0.00001 2.13657 A52 2.11189 -0.00014 -0.00022 -0.00001 -0.00021 2.11168 A53 2.12972 0.00022 -0.00040 0.00014 -0.00027 2.12944 A54 2.00392 -0.00015 0.00057 -0.00017 0.00041 2.00433 A55 2.14954 -0.00007 -0.00017 0.00003 -0.00014 2.14941 A56 2.12946 -0.00014 0.00002 0.00012 0.00013 2.12959 A57 2.00413 0.00003 0.00034 -0.00019 0.00015 2.00429 A58 2.14957 0.00011 -0.00035 0.00007 -0.00027 2.14930 D1 -1.26386 0.00027 0.00125 -0.00007 0.00118 -1.26268 D2 1.59824 0.00019 0.00039 0.00037 0.00077 1.59901 D3 0.82137 0.00004 0.00170 -0.00022 0.00148 0.82284 D4 -2.59972 -0.00003 0.00084 0.00022 0.00107 -2.59866 D5 3.00767 0.00066 0.00061 -0.00019 0.00042 3.00809 D6 -0.41342 0.00058 -0.00025 0.00025 0.00001 -0.41341 D7 1.29146 -0.00028 -0.00183 -0.00041 -0.00224 1.28922 D8 -1.60310 -0.00018 -0.00036 -0.00021 -0.00057 -1.60367 D9 -0.79431 -0.00005 -0.00252 -0.00016 -0.00268 -0.79699 D10 2.59431 0.00005 -0.00105 0.00004 -0.00101 2.59330 D11 -2.98157 -0.00065 -0.00140 -0.00018 -0.00158 -2.98315 D12 0.40705 -0.00055 0.00008 0.00001 0.00009 0.40714 D13 -2.94753 0.00105 0.00203 0.00016 0.00218 -2.94535 D14 0.28285 -0.00042 0.00028 -0.00040 -0.00012 0.28273 D15 1.59006 0.00066 0.00055 -0.00005 0.00050 1.59056 D16 -0.10296 0.00089 0.00123 0.00065 0.00187 -0.10109 D17 3.12742 -0.00058 -0.00052 0.00009 -0.00043 3.12699 D18 -1.84856 0.00050 -0.00025 0.00044 0.00019 -1.84836 D19 -1.16882 -0.00266 -0.00313 -0.00091 -0.00404 -1.17285 D20 1.87109 -0.00096 -0.00121 -0.00029 -0.00150 1.86959 D21 -0.05962 0.00029 -0.00223 -0.00078 -0.00301 -0.06263 D22 -0.01106 -0.00004 -0.00016 0.00039 0.00024 -0.01082 D23 3.04799 0.00141 -0.00239 -0.00025 -0.00264 3.04535 D24 0.89308 0.00313 -0.00036 -0.00007 -0.00044 0.89264 D25 1.36418 0.00255 -0.00154 -0.00044 -0.00198 1.36220 D26 -3.06698 -0.00138 -0.00171 -0.00010 -0.00180 -3.06878 D27 -0.00793 0.00006 -0.00394 -0.00075 -0.00469 -0.01262 D28 -2.16284 0.00178 -0.00192 -0.00057 -0.00248 -2.16532 D29 -1.69173 0.00120 -0.00309 -0.00094 -0.00403 -1.69576 D30 -0.89693 -0.00329 -0.00096 0.00007 -0.00089 -0.89781 D31 2.16212 -0.00184 -0.00319 -0.00057 -0.00377 2.15835 D32 0.00721 -0.00013 -0.00117 -0.00040 -0.00156 0.00565 D33 0.47832 -0.00071 -0.00234 -0.00077 -0.00311 0.47521 D34 2.15715 -0.00003 0.00304 0.00112 0.00417 2.16132 D35 -2.00103 0.00029 0.00256 0.00089 0.00344 -1.99758 D36 0.19667 0.00018 0.00109 0.00165 0.00274 0.19941 D37 0.11607 -0.00050 0.00433 0.00150 0.00583 0.12190 D38 2.24108 -0.00017 0.00384 0.00126 0.00510 2.24618 D39 -1.84440 -0.00028 0.00238 0.00202 0.00440 -1.84001 D40 -2.13940 -0.00009 0.00282 0.00102 0.00385 -2.13556 D41 -0.01439 0.00023 0.00234 0.00079 0.00312 -0.01127 D42 2.18331 0.00012 0.00087 0.00155 0.00242 2.18572 D43 0.09613 -0.00030 0.00356 0.00126 0.00482 0.10095 D44 -1.93978 0.00002 0.00351 0.00128 0.00480 -1.93498 D45 2.23436 -0.00002 0.00367 0.00135 0.00503 2.23940 D46 -0.26591 0.00046 0.00000 -0.00022 -0.00022 -0.26612 D47 2.96111 -0.00108 0.00208 0.00043 0.00250 2.96361 D48 -1.56752 -0.00072 -0.00020 0.00018 -0.00002 -1.56754 D49 -2.01995 -0.00006 -0.00083 -0.00014 -0.00096 -2.02091 D50 3.13833 0.00063 0.00144 0.00002 0.00146 3.13978 D51 0.08216 -0.00091 0.00352 0.00067 0.00418 0.08634 D52 1.83671 -0.00055 0.00124 0.00042 0.00166 1.83837 D53 1.38428 0.00010 0.00061 0.00010 0.00072 1.38500 D54 -0.01435 0.00023 0.00234 0.00079 0.00312 -0.01122 D55 -2.20928 0.00015 0.00559 0.00046 0.00604 -2.20324 D56 1.97684 -0.00036 0.00242 0.00094 0.00336 1.98020 D57 -0.21809 -0.00044 0.00566 0.00061 0.00627 -0.21182 D58 -2.26017 0.00054 0.00092 0.00077 0.00169 -2.25848 D59 1.82809 0.00046 0.00417 0.00044 0.00460 1.83269 D60 0.95914 0.00031 0.00457 0.00167 0.00624 0.96538 D61 3.11857 -0.00004 0.00416 0.00139 0.00554 3.12411 D62 2.80834 0.00101 0.00424 0.00138 0.00562 2.81396 D63 -1.31542 0.00065 0.00383 0.00110 0.00492 -1.31050 D64 -0.03663 0.00013 -0.00137 -0.00049 -0.00186 -0.03849 D65 -1.50856 0.00047 -0.00307 -0.00074 -0.00382 -1.51237 D66 1.93859 0.00015 -0.00376 -0.00123 -0.00501 1.93358 D67 1.43832 -0.00007 -0.00023 -0.00056 -0.00079 1.43753 D68 -0.03361 0.00027 -0.00194 -0.00080 -0.00275 -0.03636 D69 -2.86965 -0.00005 -0.00263 -0.00130 -0.00394 -2.87359 D70 -1.72714 -0.00018 0.00136 -0.00004 0.00133 -1.72582 D71 3.08411 0.00016 -0.00035 -0.00029 -0.00063 3.08348 D72 0.24807 -0.00016 -0.00104 -0.00078 -0.00183 0.24625 D73 1.56311 0.00027 0.00214 0.00111 0.00325 1.56637 D74 -1.58584 0.00020 0.00336 0.00141 0.00477 -1.58106 D75 0.02530 -0.00018 0.00164 0.00076 0.00240 0.02770 D76 -3.12365 -0.00025 0.00286 0.00106 0.00392 -3.11973 D77 -3.09272 -0.00007 0.00006 0.00024 0.00030 -3.09242 D78 0.04152 -0.00014 0.00128 0.00054 0.00182 0.04334 D79 0.00758 -0.00013 -0.00123 -0.00042 -0.00165 0.00593 D80 -1.33700 0.00035 -0.00268 -0.00050 -0.00318 -1.34018 D81 2.09386 0.00010 -0.00282 -0.00051 -0.00333 2.09053 D82 1.36789 -0.00049 -0.00045 -0.00072 -0.00117 1.36672 D83 0.02331 -0.00002 -0.00189 -0.00081 -0.00270 0.02061 D84 -2.82902 -0.00027 -0.00203 -0.00081 -0.00285 -2.83187 D85 -2.10057 -0.00015 0.00086 -0.00035 0.00050 -2.10007 D86 2.83803 0.00033 -0.00058 -0.00044 -0.00102 2.83701 D87 -0.01430 0.00008 -0.00073 -0.00044 -0.00117 -0.01547 D88 1.50335 -0.00031 -0.00105 -0.00063 -0.00168 1.50167 D89 -0.00342 -0.00032 0.00579 0.00238 0.00818 0.00476 D90 -3.12337 0.00011 0.00590 0.00233 0.00823 -3.11513 D91 -1.90850 -0.00006 -0.00152 -0.00048 -0.00199 -1.91049 D92 2.86792 -0.00007 0.00533 0.00253 0.00786 2.87578 D93 -0.25202 0.00035 0.00543 0.00248 0.00791 -0.24411 D94 -1.22503 -0.00055 -0.00203 -0.00113 -0.00315 -1.22818 D95 1.91976 -0.00054 -0.00208 -0.00078 -0.00285 1.91691 D96 -1.56964 -0.00046 -0.00163 -0.00086 -0.00249 -1.57212 D97 1.57515 -0.00045 -0.00168 -0.00051 -0.00219 1.57296 D98 -0.00513 0.00042 -0.00615 -0.00246 -0.00861 -0.01374 D99 3.13965 0.00043 -0.00620 -0.00211 -0.00831 3.13135 D100 3.11514 0.00001 -0.00625 -0.00241 -0.00866 3.10649 D101 -0.02326 0.00002 -0.00630 -0.00206 -0.00836 -0.03161 D102 -0.00666 -0.00017 0.00251 0.00092 0.00343 -0.00324 D103 -3.14028 -0.00009 0.00118 0.00059 0.00178 -3.13850 D104 3.13146 -0.00019 0.00257 0.00054 0.00311 3.13457 D105 -0.00215 -0.00011 0.00124 0.00021 0.00145 -0.00070 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.021622 0.001800 NO RMS Displacement 0.003689 0.001200 NO Predicted change in Energy=-4.170052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010062 0.001192 -0.046725 2 1 0 -0.041002 0.014096 1.064739 3 1 0 1.079827 0.004397 -0.294237 4 6 0 -0.792752 -1.174582 -0.582678 5 1 0 -0.455389 -2.193234 -0.489530 6 6 0 -2.083195 -0.739976 -0.827330 7 1 0 -2.940462 -1.352072 -1.049076 8 6 0 -0.804006 1.152695 -0.612657 9 1 0 -0.469196 2.174854 -0.567605 10 6 0 -2.087048 0.700048 -0.854215 11 1 0 -2.944458 1.299190 -1.109368 12 6 0 -1.018240 -1.552189 -3.345504 13 6 0 -0.009623 -0.748449 -2.593927 14 6 0 -0.014482 0.621067 -2.638770 15 6 0 -1.040638 1.370605 -3.417404 16 6 0 -2.066690 0.549250 -4.140694 17 6 0 -2.057337 -0.783855 -4.106208 18 1 0 0.874011 -1.307696 -2.273297 19 1 0 0.857946 1.208893 -2.342938 20 1 0 -2.810703 1.127462 -4.693861 21 1 0 -2.793408 -1.400167 -4.628006 22 8 0 -1.044988 2.581874 -3.490777 23 8 0 -0.995308 -2.764913 -3.366628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112711 0.000000 3 H 1.098031 1.761581 0.000000 4 C 1.521250 2.166118 2.231534 0.000000 5 H 2.286532 2.731259 2.687863 1.077099 0.000000 6 C 2.353805 2.884285 3.292869 1.383466 2.208125 7 H 3.397296 3.839465 4.309584 2.204923 2.682579 8 C 1.519521 2.166157 2.229082 2.327497 3.366294 9 H 2.286003 2.741673 2.680502 3.365061 4.368807 10 C 2.353361 2.887770 3.290381 2.294160 3.341614 11 H 3.397528 3.848150 4.305323 3.320661 4.333208 12 C 3.788449 4.781055 4.016849 2.797613 2.980659 13 C 2.655294 3.737418 2.653724 2.200000 2.591254 14 C 2.665248 3.753011 2.659817 2.838587 3.568462 15 C 3.786917 4.788422 4.014607 3.817734 4.649291 16 C 4.623186 5.611268 4.999267 4.153792 4.842366 17 C 4.622752 5.607229 4.999426 3.763921 4.199160 18 H 2.723457 3.704978 2.383406 2.377816 2.394432 19 H 2.729477 3.721277 2.386884 3.391794 4.090774 20 H 5.551673 6.486316 5.979481 5.125754 5.852429 21 H 5.550801 6.479446 5.979658 4.518649 4.818949 22 O 4.431088 5.324865 4.623429 4.757270 5.670694 23 O 4.436650 5.317011 4.627618 3.212563 2.982620 6 7 8 9 10 6 C 0.000000 7 H 1.076448 0.000000 8 C 2.294475 3.320958 0.000000 9 H 3.341958 4.333379 1.076539 0.000000 10 C 1.440280 2.231027 1.381824 2.207859 0.000000 11 H 2.231484 2.651950 2.202208 2.680898 1.076674 12 C 2.852196 3.001428 3.851071 4.680707 3.524407 13 C 2.724085 3.367602 2.858466 3.586487 3.072529 14 C 3.068115 3.870629 2.238552 2.628829 2.736130 15 C 3.499994 4.078146 2.823134 3.015744 2.848606 16 C 3.555385 3.733176 3.795467 4.238105 3.290000 17 C 3.279274 3.232466 4.186403 4.878305 3.574676 18 H 3.340388 4.006356 3.409837 4.103869 3.848727 19 H 3.839983 4.760307 2.399816 2.417890 3.338893 20 H 4.355073 4.410145 4.547934 4.858567 3.930552 21 H 3.922422 3.582273 5.157311 5.888089 4.376225 22 O 4.382524 5.003065 3.222453 3.007014 3.402737 23 O 3.425187 3.339280 4.792558 5.701984 4.417021 11 12 13 14 15 11 H 0.000000 12 C 4.103777 0.000000 13 C 3.874274 1.492707 0.000000 14 C 3.373972 2.496006 1.370259 0.000000 15 C 2.992768 2.923764 2.496297 1.490327 0.000000 16 C 3.243736 2.479440 2.882367 2.544110 1.500185 17 C 3.755944 1.499576 2.545855 2.881048 2.479884 18 H 4.767734 2.188611 1.093787 2.154789 3.485421 19 H 3.998515 3.485511 2.155657 1.092788 2.187522 20 H 3.591097 3.494498 3.971752 3.506949 2.195812 21 H 4.437359 2.195255 3.508799 3.970501 3.494987 22 O 3.305204 4.136702 3.601024 2.373315 1.213497 23 O 5.040967 1.213125 2.373767 3.599536 4.136079 16 17 18 19 20 16 C 0.000000 17 C 1.333585 0.000000 18 H 3.947549 3.496680 0.000000 19 H 3.495791 3.947029 2.517603 0.000000 20 H 1.092647 2.136827 5.036491 4.358034 0.000000 21 H 2.136778 1.092664 4.359263 5.035982 2.528545 22 O 2.365973 3.568157 4.504838 2.612235 2.584662 23 O 3.568013 2.366321 2.610213 4.502625 4.495308 21 22 23 21 H 0.000000 22 O 4.495210 0.000000 23 O 2.585880 5.348460 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421559 0.127900 0.533478 2 1 0 3.489967 0.195559 0.230080 3 1 0 2.424607 0.130784 1.631500 4 6 0 1.628603 1.242589 -0.132022 5 1 0 1.717534 2.272723 0.169737 6 6 0 1.131204 0.762015 -1.330196 7 1 0 0.674161 1.336553 -2.117443 8 6 0 1.775513 -1.080252 -0.123743 9 1 0 1.973760 -2.088476 0.197377 10 6 0 1.214719 -0.675806 -1.320142 11 1 0 0.818151 -1.311377 -2.093453 12 6 0 -1.133794 1.410917 0.277204 13 6 0 -0.113288 0.687675 1.091859 14 6 0 -0.052845 -0.681190 1.104659 15 6 0 -0.984420 -1.509011 0.287374 16 6 0 -1.982778 -0.766523 -0.550807 17 6 0 -2.049462 0.565381 -0.556672 18 1 0 0.355867 1.288875 1.875964 19 1 0 0.477704 -1.225741 1.889623 20 1 0 -2.644501 -1.400554 -1.145790 21 1 0 -2.770581 1.124819 -1.157446 22 8 0 -0.963700 -2.722183 0.306341 23 8 0 -1.242142 2.619017 0.297896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0648833 1.0370649 0.6780519 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.3724127293 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001050 0.000131 0.008208 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439794523779E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0011 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 -0.000126848 -0.000019809 0.000043806 2 1 0.000042577 0.000012645 -0.000065929 3 1 0.000073560 -0.000003023 0.000013942 4 6 -0.006719752 -0.003644409 0.017217649 5 1 0.000000372 -0.000005997 -0.000013546 6 6 0.000113512 0.000177177 -0.000072300 7 1 0.000190008 -0.000055972 -0.000247091 8 6 -0.005987725 0.003967270 0.015298457 9 1 0.000010461 0.000014206 0.000019004 10 6 -0.000399541 0.000140745 0.000157573 11 1 -0.000014247 -0.000059741 0.000087019 12 6 -0.000051945 -0.000100549 0.000191129 13 6 0.006827086 0.003916866 -0.017284291 14 6 0.006079968 -0.004453230 -0.015433233 15 6 0.000243578 0.000273713 -0.000075097 16 6 -0.000124756 -0.000015461 0.000139037 17 6 -0.000080740 -0.000009734 -0.000003768 18 1 -0.000030381 -0.000099300 -0.000002395 19 1 -0.000054238 0.000123586 0.000039155 20 1 -0.000016861 0.000082058 0.000042545 21 1 0.000006017 -0.000084225 0.000017543 22 8 0.000020176 -0.000085376 -0.000047088 23 8 -0.000000282 -0.000071439 -0.000022120 ------------------------------------------------------------------- Cartesian Forces: Max 0.017284291 RMS 0.004335376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012187800 RMS 0.001485895 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -9.53D-06 DEPred=-4.17D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 4.0363D+00 1.2976D-01 Trust test= 2.28D+00 RLast= 4.33D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00258 0.00636 0.01310 0.01524 0.01731 Eigenvalues --- 0.01942 0.02071 0.02217 0.02640 0.02749 Eigenvalues --- 0.03024 0.03416 0.03454 0.03583 0.03857 Eigenvalues --- 0.04116 0.04362 0.05066 0.05667 0.05962 Eigenvalues --- 0.06491 0.07067 0.07670 0.07991 0.08229 Eigenvalues --- 0.08990 0.09893 0.11576 0.12766 0.13407 Eigenvalues --- 0.14622 0.14818 0.16001 0.16077 0.16680 Eigenvalues --- 0.17077 0.19665 0.20699 0.26634 0.28963 Eigenvalues --- 0.31021 0.31499 0.31751 0.32065 0.32907 Eigenvalues --- 0.33717 0.33719 0.33777 0.34720 0.34957 Eigenvalues --- 0.35100 0.35501 0.38380 0.40253 0.44518 Eigenvalues --- 0.46185 0.46801 0.47964 0.58517 0.74648 Eigenvalues --- 0.871691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.46864761D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70023 -0.51695 -0.58209 0.46582 -0.06700 Iteration 1 RMS(Cart)= 0.00311212 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10272 -0.00007 -0.00050 0.00008 -0.00043 2.10229 R2 2.07498 0.00007 0.00031 0.00001 0.00032 2.07529 R3 2.87475 0.00048 -0.00004 -0.00015 -0.00019 2.87456 R4 2.87148 0.00059 0.00017 -0.00007 0.00010 2.87157 R5 2.03542 0.00000 0.00001 -0.00002 -0.00001 2.03541 R6 2.61437 -0.00104 0.00017 -0.00008 0.00010 2.61447 R7 4.15740 0.01219 0.00000 0.00000 0.00000 4.15740 R8 2.03419 -0.00023 0.00008 0.00001 0.00008 2.03428 R9 2.72174 0.00041 -0.00047 -0.00002 -0.00049 2.72124 R10 5.14777 0.00446 -0.00264 -0.00020 -0.00285 5.14493 R11 5.67188 0.00063 -0.00501 -0.00301 -0.00803 5.66385 R12 2.03436 0.00002 -0.00003 0.00000 -0.00003 2.03434 R13 2.61127 -0.00068 0.00043 -0.00007 0.00036 2.61163 R14 4.23025 0.01153 0.00000 0.00000 0.00000 4.23025 R15 2.03462 -0.00034 0.00006 -0.00010 -0.00004 2.03458 R16 5.17054 0.00415 0.00115 0.00116 0.00230 5.17284 R17 5.38308 0.00180 0.00363 0.00127 0.00490 5.38798 R18 5.65551 -0.00010 0.00150 0.00158 0.00308 5.65859 R19 2.82081 -0.00018 -0.00038 0.00020 -0.00019 2.82062 R20 2.83379 -0.00015 0.00025 0.00007 0.00032 2.83411 R21 2.29247 0.00007 -0.00005 0.00017 0.00011 2.29259 R22 2.58941 -0.00122 0.00023 -0.00008 0.00014 2.58956 R23 2.06696 0.00003 -0.00027 0.00012 -0.00014 2.06681 R24 2.81631 -0.00060 -0.00053 0.00010 -0.00044 2.81587 R25 2.06507 0.00003 -0.00021 0.00016 -0.00006 2.06501 R26 2.83494 0.00020 0.00014 0.00008 0.00023 2.83516 R27 2.29318 -0.00008 0.00011 -0.00020 -0.00008 2.29309 R28 2.52011 0.00007 -0.00021 0.00061 0.00040 2.52051 R29 2.06480 0.00003 -0.00020 0.00014 -0.00007 2.06474 R30 2.06484 0.00004 -0.00013 0.00012 -0.00001 2.06482 A1 1.84402 0.00008 0.00001 -0.00016 -0.00015 1.84387 A2 1.91417 -0.00048 0.00060 0.00000 0.00060 1.91477 A3 1.91628 -0.00052 0.00057 -0.00012 0.00045 1.91673 A4 2.02304 0.00005 -0.00056 0.00015 -0.00041 2.02264 A5 2.02170 0.00007 -0.00046 0.00017 -0.00029 2.02141 A6 1.74342 0.00073 -0.00005 -0.00005 -0.00010 1.74332 A7 2.13554 0.00020 0.00024 0.00006 0.00030 2.13584 A8 1.88783 -0.00077 0.00010 -0.00005 0.00004 1.88787 A9 2.21999 0.00053 -0.00022 0.00001 -0.00021 2.21977 A10 2.21509 -0.00085 -0.00143 -0.00008 -0.00151 2.21358 A11 1.89640 0.00076 0.00026 0.00006 0.00032 1.89672 A12 0.93190 0.00316 0.00088 0.00007 0.00095 0.93285 A13 2.16826 0.00020 0.00133 -0.00002 0.00130 2.16956 A14 2.06105 -0.00153 -0.00043 -0.00061 -0.00105 2.06000 A15 1.56384 -0.00002 0.00064 0.00019 0.00084 1.56468 A16 1.25086 0.00125 0.00021 0.00055 0.00076 1.25161 A17 2.13806 0.00012 0.00003 -0.00014 -0.00012 2.13794 A18 1.89053 -0.00059 0.00001 -0.00001 0.00000 1.89053 A19 2.22322 0.00044 -0.00036 0.00007 -0.00029 2.22293 A20 1.89839 0.00017 -0.00014 -0.00014 -0.00027 1.89812 A21 2.16872 0.00022 0.00168 -0.00022 0.00145 2.17018 A22 1.55208 -0.00028 -0.00051 -0.00020 -0.00071 1.55138 A23 1.82469 -0.00013 0.00011 0.00013 0.00023 1.82492 A24 2.21250 -0.00027 -0.00170 0.00031 -0.00139 2.21112 A25 0.95224 0.00303 -0.00037 -0.00038 -0.00075 0.95149 A26 1.30685 0.00241 -0.00132 -0.00074 -0.00207 1.30478 A27 2.05411 -0.00120 -0.00135 0.00018 -0.00117 2.05295 A28 1.58240 0.00056 0.00062 0.00061 0.00123 1.58363 A29 1.48086 -0.00045 -0.00021 -0.00073 -0.00093 1.47993 A30 1.66301 -0.00002 -0.00179 -0.00013 -0.00193 1.66108 A31 2.03503 -0.00027 -0.00003 0.00000 -0.00003 2.03501 A32 2.13443 0.00018 0.00040 -0.00006 0.00034 2.13477 A33 2.11351 0.00008 -0.00034 0.00007 -0.00027 2.11324 A34 1.38356 -0.00024 -0.00070 -0.00060 -0.00130 1.38226 A35 1.58621 -0.00011 0.00079 0.00033 0.00112 1.58733 A36 2.01134 0.00013 -0.00174 0.00004 -0.00170 2.00965 A37 2.11680 0.00029 -0.00010 0.00002 -0.00007 2.11673 A38 2.00222 -0.00015 0.00083 -0.00035 0.00047 2.00269 A39 2.12172 -0.00005 -0.00023 0.00037 0.00013 2.12185 A40 1.58099 0.00040 -0.00092 -0.00032 -0.00123 1.57975 A41 1.99615 0.00000 -0.00043 0.00034 -0.00009 1.99606 A42 2.12023 0.00046 0.00009 0.00011 0.00019 2.12042 A43 2.12461 -0.00006 -0.00082 0.00045 -0.00037 2.12424 A44 2.00490 -0.00033 0.00089 -0.00060 0.00030 2.00520 A45 1.62452 -0.00035 -0.00437 -0.00205 -0.00642 1.61810 A46 1.86299 -0.00026 0.00435 0.00214 0.00649 1.86948 A47 1.59389 0.00094 -0.00077 -0.00006 -0.00084 1.59305 A48 1.49439 -0.00042 -0.00481 -0.00246 -0.00727 1.48712 A49 1.63902 -0.00019 0.00462 0.00255 0.00717 1.64618 A50 2.03473 -0.00050 0.00008 -0.00005 0.00002 2.03475 A51 2.13657 0.00061 0.00011 -0.00001 0.00009 2.13666 A52 2.11168 -0.00012 -0.00017 0.00005 -0.00010 2.11158 A53 2.12944 0.00021 -0.00018 -0.00003 -0.00022 2.12922 A54 2.00433 -0.00018 0.00000 -0.00021 -0.00020 2.00412 A55 2.14941 -0.00003 0.00018 0.00024 0.00042 2.14983 A56 2.12959 -0.00017 0.00006 -0.00010 -0.00004 2.12954 A57 2.00429 0.00000 -0.00017 -0.00018 -0.00035 2.00394 A58 2.14930 0.00017 0.00012 0.00028 0.00040 2.14970 D1 -1.26268 0.00024 0.00112 -0.00044 0.00069 -1.26199 D2 1.59901 0.00019 0.00148 -0.00041 0.00107 1.60008 D3 0.82284 0.00001 0.00121 -0.00054 0.00067 0.82351 D4 -2.59866 -0.00004 0.00157 -0.00052 0.00105 -2.59760 D5 3.00809 0.00065 0.00029 -0.00028 0.00001 3.00810 D6 -0.41341 0.00059 0.00065 -0.00026 0.00039 -0.41302 D7 1.28922 -0.00025 -0.00218 0.00022 -0.00196 1.28726 D8 -1.60367 -0.00018 -0.00087 0.00053 -0.00033 -1.60401 D9 -0.79699 -0.00001 -0.00230 0.00040 -0.00190 -0.79889 D10 2.59330 0.00006 -0.00099 0.00072 -0.00028 2.59303 D11 -2.98315 -0.00063 -0.00132 0.00016 -0.00116 -2.98432 D12 0.40714 -0.00056 -0.00001 0.00047 0.00046 0.40760 D13 -2.94535 0.00102 0.00099 -0.00052 0.00046 -2.94489 D14 0.28273 -0.00043 -0.00100 0.00000 -0.00100 0.28173 D15 1.59056 0.00063 0.00015 0.00024 0.00039 1.59095 D16 -0.10109 0.00087 0.00147 -0.00048 0.00098 -0.10010 D17 3.12699 -0.00058 -0.00052 0.00003 -0.00048 3.12651 D18 -1.84836 0.00048 0.00063 0.00028 0.00091 -1.84746 D19 -1.17285 -0.00264 -0.00240 0.00004 -0.00236 -1.17521 D20 1.86959 -0.00097 -0.00020 -0.00055 -0.00076 1.86883 D21 -0.06263 0.00031 -0.00184 -0.00024 -0.00209 -0.06472 D22 -0.01082 -0.00004 0.00102 0.00031 0.00133 -0.00949 D23 3.04535 0.00144 -0.00098 -0.00018 -0.00117 3.04417 D24 0.89264 0.00311 0.00044 -0.00016 0.00027 0.89291 D25 1.36220 0.00255 -0.00039 -0.00048 -0.00087 1.36133 D26 -3.06878 -0.00137 -0.00072 0.00081 0.00008 -3.06870 D27 -0.01262 0.00011 -0.00273 0.00032 -0.00242 -0.01504 D28 -2.16532 0.00178 -0.00131 0.00034 -0.00098 -2.16630 D29 -1.69576 0.00121 -0.00214 0.00002 -0.00212 -1.69788 D30 -0.89781 -0.00327 -0.00015 0.00016 0.00002 -0.89780 D31 2.15835 -0.00180 -0.00216 -0.00033 -0.00249 2.15586 D32 0.00565 -0.00013 -0.00074 -0.00030 -0.00105 0.00460 D33 0.47521 -0.00069 -0.00157 -0.00062 -0.00219 0.47302 D34 2.16132 -0.00005 0.00216 0.00070 0.00286 2.16418 D35 -1.99758 0.00030 0.00197 0.00071 0.00267 -1.99491 D36 0.19941 0.00023 0.00154 0.00134 0.00288 0.20229 D37 0.12190 -0.00053 0.00353 0.00044 0.00397 0.12587 D38 2.24618 -0.00019 0.00334 0.00045 0.00378 2.24997 D39 -1.84001 -0.00026 0.00291 0.00109 0.00399 -1.83601 D40 -2.13556 -0.00011 0.00167 0.00059 0.00227 -2.13329 D41 -0.01127 0.00024 0.00148 0.00061 0.00208 -0.00919 D42 2.18572 0.00017 0.00105 0.00124 0.00229 2.18802 D43 0.10095 -0.00033 0.00296 0.00042 0.00338 0.10433 D44 -1.93498 -0.00001 0.00304 0.00045 0.00350 -1.93148 D45 2.23940 -0.00008 0.00331 0.00042 0.00372 2.24312 D46 -0.26612 0.00047 -0.00060 -0.00048 -0.00108 -0.26721 D47 2.96361 -0.00108 0.00127 0.00006 0.00132 2.96493 D48 -1.56754 -0.00068 0.00017 -0.00012 0.00005 -1.56749 D49 -2.02091 -0.00007 -0.00036 -0.00043 -0.00078 -2.02169 D50 3.13978 0.00062 0.00071 -0.00011 0.00061 3.14039 D51 0.08634 -0.00093 0.00258 0.00043 0.00301 0.08935 D52 1.83837 -0.00053 0.00148 0.00026 0.00174 1.84011 D53 1.38500 0.00008 0.00096 -0.00005 0.00091 1.38591 D54 -0.01122 0.00023 0.00148 0.00061 0.00208 -0.00914 D55 -2.20324 0.00008 0.00309 0.00015 0.00324 -2.20000 D56 1.98020 -0.00036 0.00183 0.00072 0.00255 1.98275 D57 -0.21182 -0.00051 0.00344 0.00027 0.00370 -0.20812 D58 -2.25848 0.00063 0.00035 0.00092 0.00127 -2.25721 D59 1.83269 0.00048 0.00196 0.00047 0.00242 1.83511 D60 0.96538 0.00032 0.00366 0.00155 0.00520 0.97058 D61 3.12411 -0.00001 0.00289 0.00136 0.00423 3.12834 D62 2.81396 0.00099 0.00323 0.00124 0.00447 2.81843 D63 -1.31050 0.00066 0.00246 0.00105 0.00350 -1.30700 D64 -0.03849 0.00014 -0.00115 -0.00017 -0.00133 -0.03981 D65 -1.51237 0.00050 -0.00168 -0.00018 -0.00187 -1.51425 D66 1.93358 0.00019 -0.00337 -0.00038 -0.00375 1.92983 D67 1.43753 -0.00007 -0.00107 -0.00068 -0.00175 1.43578 D68 -0.03636 0.00028 -0.00160 -0.00069 -0.00229 -0.03865 D69 -2.87359 -0.00003 -0.00329 -0.00088 -0.00417 -2.87776 D70 -1.72582 -0.00021 0.00054 -0.00040 0.00015 -1.72567 D71 3.08348 0.00014 0.00002 -0.00041 -0.00040 3.08308 D72 0.24625 -0.00017 -0.00167 -0.00060 -0.00227 0.24397 D73 1.56637 0.00025 0.00198 0.00099 0.00297 1.56934 D74 -1.58106 0.00017 0.00308 0.00122 0.00430 -1.57677 D75 0.02770 -0.00018 0.00139 0.00067 0.00206 0.02975 D76 -3.11973 -0.00026 0.00249 0.00090 0.00338 -3.11635 D77 -3.09242 -0.00005 -0.00022 0.00039 0.00018 -3.09224 D78 0.04334 -0.00013 0.00088 0.00062 0.00150 0.04484 D79 0.00593 -0.00013 -0.00078 -0.00032 -0.00110 0.00483 D80 -1.34018 0.00037 -0.00145 -0.00021 -0.00167 -1.34184 D81 2.09053 0.00014 -0.00226 0.00003 -0.00223 2.08830 D82 1.36672 -0.00051 -0.00111 -0.00082 -0.00193 1.36479 D83 0.02061 -0.00001 -0.00178 -0.00071 -0.00250 0.01812 D84 -2.83187 -0.00024 -0.00259 -0.00047 -0.00306 -2.83492 D85 -2.10007 -0.00019 0.00088 -0.00075 0.00013 -2.09993 D86 2.83701 0.00030 0.00021 -0.00064 -0.00043 2.83657 D87 -0.01547 0.00008 -0.00060 -0.00040 -0.00100 -0.01647 D88 1.50167 -0.00033 -0.00059 -0.00072 -0.00131 1.50036 D89 0.00476 -0.00034 0.00517 0.00207 0.00724 0.01200 D90 -3.11513 0.00009 0.00441 0.00226 0.00668 -3.10846 D91 -1.91049 -0.00009 -0.00010 -0.00079 -0.00089 -1.91138 D92 2.87578 -0.00009 0.00567 0.00199 0.00766 2.88345 D93 -0.24411 0.00034 0.00491 0.00219 0.00710 -0.23701 D94 -1.22818 -0.00054 -0.00241 -0.00108 -0.00348 -1.23166 D95 1.91691 -0.00053 -0.00254 -0.00063 -0.00316 1.91375 D96 -1.57212 -0.00044 -0.00214 -0.00080 -0.00295 -1.57507 D97 1.57296 -0.00042 -0.00227 -0.00036 -0.00263 1.57033 D98 -0.01374 0.00045 -0.00543 -0.00210 -0.00753 -0.02127 D99 3.13135 0.00046 -0.00556 -0.00166 -0.00722 3.12413 D100 3.10649 0.00003 -0.00468 -0.00230 -0.00698 3.09951 D101 -0.03161 0.00005 -0.00480 -0.00185 -0.00666 -0.03827 D102 -0.00324 -0.00019 0.00222 0.00076 0.00298 -0.00025 D103 -3.13850 -0.00010 0.00104 0.00052 0.00155 -3.13695 D104 3.13457 -0.00021 0.00236 0.00028 0.00264 3.13721 D105 -0.00070 -0.00012 0.00117 0.00003 0.00120 0.00051 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017732 0.001800 NO RMS Displacement 0.003114 0.001200 NO Predicted change in Energy=-3.481797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008914 0.002613 -0.046690 2 1 0 -0.042408 0.016352 1.064526 3 1 0 1.078928 0.007394 -0.293844 4 6 0 -0.791287 -1.174809 -0.582653 5 1 0 -0.452583 -2.192925 -0.488564 6 6 0 -2.082117 -0.742455 -0.829527 7 1 0 -2.937294 -1.357492 -1.051419 8 6 0 -0.806587 1.152291 -0.614401 9 1 0 -0.474010 2.175137 -0.568774 10 6 0 -2.088907 0.697297 -0.856486 11 1 0 -2.945970 1.295922 -1.113915 12 6 0 -1.018503 -1.551623 -3.345683 13 6 0 -0.008959 -0.749055 -2.594295 14 6 0 -0.012709 0.620553 -2.638783 15 6 0 -1.036386 1.371190 -3.419178 16 6 0 -2.067481 0.551303 -4.137191 17 6 0 -2.059138 -0.782039 -4.103353 18 1 0 0.873581 -1.309140 -2.272375 19 1 0 0.859527 1.207311 -2.340386 20 1 0 -2.813672 1.130807 -4.685986 21 1 0 -2.797675 -1.397830 -4.622257 22 8 0 -1.035604 2.582099 -3.497709 23 8 0 -0.996741 -2.764412 -3.367754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112485 0.000000 3 H 1.098198 1.761432 0.000000 4 C 1.521151 2.166307 2.231304 0.000000 5 H 2.286618 2.731527 2.687907 1.077095 0.000000 6 C 2.353799 2.885072 3.292633 1.383517 2.208053 7 H 3.396986 3.839927 4.308930 2.204192 2.681146 8 C 1.519571 2.166362 2.229061 2.327366 3.366247 9 H 2.285967 2.741223 2.680730 3.364966 4.368851 10 C 2.353552 2.888275 3.290548 2.294250 3.341602 11 H 3.397493 3.848841 4.304953 3.321056 4.333601 12 C 3.788745 4.781344 4.017894 2.797847 2.982392 13 C 2.656242 3.738174 2.654767 2.200001 2.591460 14 C 2.664820 3.752392 2.658265 2.838517 3.568275 15 C 3.786731 4.788234 4.012756 3.819431 4.651047 16 C 4.620030 5.607581 4.996703 4.152454 4.842640 17 C 4.620502 5.604606 4.998302 3.762584 4.199800 18 H 2.724339 3.705520 2.385376 2.375918 2.392022 19 H 2.726881 3.718238 2.382493 3.389588 4.088090 20 H 5.546429 6.479993 5.975391 5.122816 5.851520 21 H 5.547432 6.475409 5.978116 4.515942 4.818615 22 O 4.433317 5.327615 4.622240 4.761470 5.674127 23 O 4.438157 5.318695 4.630360 3.213384 2.985372 6 7 8 9 10 6 C 0.000000 7 H 1.076492 0.000000 8 C 2.294192 3.321131 0.000000 9 H 3.341608 4.333611 1.076524 0.000000 10 C 1.440020 2.231574 1.382016 2.207868 0.000000 11 H 2.232062 2.654165 2.201614 2.679699 1.076652 12 C 2.849047 2.997181 3.849150 4.679362 3.521293 13 C 2.722579 3.365384 2.858550 3.587465 3.072149 14 C 3.068167 3.871123 2.238551 2.629538 2.737348 15 C 3.502476 4.082333 2.822676 3.014531 2.851197 16 C 3.551713 3.731229 3.789603 4.231972 3.284022 17 C 3.274146 3.227477 4.181303 4.873476 3.568118 18 H 3.337528 4.001980 3.410350 4.105904 3.847969 19 H 3.838952 4.759780 2.399581 2.419425 3.339960 20 H 4.349317 4.406471 4.539455 4.849338 3.921516 21 H 3.914887 3.573794 5.150772 5.881856 4.367258 22 O 4.389424 5.012099 3.226494 3.009928 3.411449 23 O 3.421834 3.333253 4.791416 5.701463 4.413924 11 12 13 14 15 11 H 0.000000 12 C 4.099320 0.000000 13 C 3.872918 1.492608 0.000000 14 C 3.374221 2.495932 1.370335 0.000000 15 C 2.994397 2.923791 2.496293 1.490097 0.000000 16 C 3.235182 2.479745 2.882529 2.544034 1.500304 17 C 3.747150 1.499748 2.545894 2.880989 2.480022 18 H 4.766272 2.188782 1.093711 2.154873 3.485298 19 H 3.999237 3.485589 2.155483 1.092759 2.187496 20 H 3.578331 3.494921 3.971834 3.506678 2.195753 21 H 4.425693 2.195165 3.508629 3.970400 3.495284 22 O 3.314547 4.136552 3.600937 2.373127 1.213453 23 O 5.036427 1.213185 2.373945 3.599681 4.136111 16 17 18 19 20 16 C 0.000000 17 C 1.333797 0.000000 18 H 3.948244 3.497307 0.000000 19 H 3.496603 3.947679 2.517409 0.000000 20 H 1.092612 2.137232 5.037330 4.358909 0.000000 21 H 2.137192 1.092656 4.359809 5.036747 2.529490 22 O 2.365975 3.568172 4.504240 2.611698 2.584526 23 O 3.568260 2.366347 2.610704 4.502865 4.495742 21 22 23 21 H 0.000000 22 O 4.495480 0.000000 23 O 2.585476 5.348231 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.423005 0.100365 0.532562 2 1 0 3.491907 0.156855 0.229441 3 1 0 2.426243 0.099173 1.630754 4 6 0 1.642256 1.226365 -0.128086 5 1 0 1.742948 2.254388 0.177138 6 6 0 1.137917 0.755765 -1.327377 7 1 0 0.687203 1.339733 -2.111388 8 6 0 1.762586 -1.097889 -0.128597 9 1 0 1.950436 -2.109519 0.187979 10 6 0 1.205863 -0.682646 -1.323419 11 1 0 0.800849 -1.311961 -2.097439 12 6 0 -1.118929 1.421363 0.279075 13 6 0 -0.106236 0.686972 1.093322 14 6 0 -0.059292 -0.682517 1.104018 15 6 0 -1.000158 -1.500003 0.287394 16 6 0 -1.986472 -0.746585 -0.555494 17 6 0 -2.040309 0.586120 -0.559180 18 1 0 0.369785 1.282422 1.877572 19 1 0 0.467750 -1.233062 1.887121 20 1 0 -2.650660 -1.373461 -1.155230 21 1 0 -2.753153 1.153943 -1.161948 22 8 0 -0.995807 -2.713242 0.309771 23 8 0 -1.216029 2.630447 0.301566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0642440 1.0374971 0.6783719 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.3900443416 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000731 0.000027 0.005161 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439735425788E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0011 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 -0.000015445 -0.000011102 -0.000119201 2 1 0.000004870 0.000011261 0.000009175 3 1 0.000029550 -0.000001410 0.000044587 4 6 -0.006745676 -0.003617801 0.017205964 5 1 0.000014445 -0.000001278 -0.000003396 6 6 0.000014407 -0.000036939 0.000115637 7 1 0.000124093 0.000043463 -0.000285700 8 6 -0.006129510 0.003931009 0.015416964 9 1 0.000037219 0.000011472 -0.000019192 10 6 -0.000122992 0.000357359 -0.000045273 11 1 -0.000107812 -0.000157989 0.000143837 12 6 -0.000186452 -0.000145832 0.000087083 13 6 0.006837130 0.003996220 -0.017188335 14 6 0.006166025 -0.004568330 -0.015331776 15 6 0.000060840 0.000190307 -0.000080064 16 6 -0.000040776 -0.000279248 0.000144921 17 6 -0.000042509 0.000217991 0.000061439 18 1 0.000025295 -0.000112383 -0.000064602 19 1 -0.000010330 0.000153320 -0.000032095 20 1 0.000003187 0.000041032 -0.000005710 21 1 0.000001725 -0.000037605 0.000011164 22 8 0.000026286 -0.000013722 -0.000030259 23 8 0.000056431 0.000030207 -0.000035169 ------------------------------------------------------------------- Cartesian Forces: Max 0.017205964 RMS 0.004337407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012200898 RMS 0.001487332 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -5.91D-06 DEPred=-3.48D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 4.0363D+00 1.0565D-01 Trust test= 1.70D+00 RLast= 3.52D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.00576 0.01163 0.01448 0.01660 Eigenvalues --- 0.01862 0.02046 0.02221 0.02500 0.02704 Eigenvalues --- 0.03021 0.03418 0.03463 0.03520 0.03836 Eigenvalues --- 0.04088 0.04387 0.05031 0.05684 0.06008 Eigenvalues --- 0.06465 0.07088 0.07556 0.07991 0.08167 Eigenvalues --- 0.08985 0.10541 0.11784 0.12450 0.13442 Eigenvalues --- 0.14647 0.14819 0.16001 0.16033 0.16090 Eigenvalues --- 0.17070 0.19459 0.20404 0.26682 0.28963 Eigenvalues --- 0.31064 0.31477 0.31648 0.31800 0.33127 Eigenvalues --- 0.33718 0.33719 0.33783 0.34630 0.35052 Eigenvalues --- 0.35095 0.36499 0.38540 0.40436 0.44589 Eigenvalues --- 0.46204 0.47267 0.48352 0.58742 0.75299 Eigenvalues --- 0.871451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.45091284D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93521 -0.79332 -0.81514 0.90634 -0.23309 Iteration 1 RMS(Cart)= 0.00289143 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10229 0.00001 -0.00042 0.00021 -0.00020 2.10209 R2 2.07529 0.00002 0.00031 -0.00005 0.00026 2.07555 R3 2.87456 0.00049 -0.00033 0.00013 -0.00021 2.87435 R4 2.87157 0.00058 -0.00009 0.00021 0.00012 2.87170 R5 2.03541 0.00001 -0.00001 0.00003 0.00001 2.03543 R6 2.61447 -0.00105 -0.00014 0.00020 0.00006 2.61453 R7 4.15740 0.01220 0.00000 0.00000 0.00000 4.15740 R8 2.03428 -0.00024 -0.00001 0.00006 0.00004 2.03432 R9 2.72124 0.00046 -0.00031 0.00023 -0.00008 2.72116 R10 5.14493 0.00450 -0.00209 0.00016 -0.00193 5.14299 R11 5.66385 0.00068 -0.00790 -0.00385 -0.01176 5.65209 R12 2.03434 0.00002 0.00001 0.00004 0.00005 2.03439 R13 2.61163 -0.00075 0.00008 0.00019 0.00027 2.61190 R14 4.23025 0.01154 0.00000 0.00000 0.00000 4.23025 R15 2.03458 -0.00034 -0.00022 0.00006 -0.00016 2.03442 R16 5.17284 0.00413 0.00186 0.00094 0.00279 5.17563 R17 5.38798 0.00176 0.00195 0.00032 0.00226 5.39025 R18 5.65859 -0.00009 0.00192 0.00105 0.00298 5.66157 R19 2.82062 -0.00013 0.00006 0.00004 0.00010 2.82072 R20 2.83411 -0.00022 0.00034 -0.00016 0.00019 2.83430 R21 2.29259 -0.00003 0.00018 -0.00022 -0.00004 2.29255 R22 2.58956 -0.00129 -0.00008 -0.00030 -0.00038 2.58918 R23 2.06681 0.00006 0.00005 -0.00004 0.00001 2.06683 R24 2.81587 -0.00055 -0.00012 0.00003 -0.00009 2.81578 R25 2.06501 0.00007 0.00012 -0.00003 0.00010 2.06511 R26 2.83516 0.00015 0.00026 -0.00005 0.00021 2.83538 R27 2.29309 -0.00001 -0.00027 0.00025 -0.00002 2.29308 R28 2.52051 -0.00023 -0.00004 -0.00034 -0.00038 2.52013 R29 2.06474 0.00002 -0.00003 -0.00002 -0.00004 2.06469 R30 2.06482 0.00001 0.00000 -0.00004 -0.00004 2.06478 A1 1.84387 0.00009 -0.00036 -0.00005 -0.00041 1.84346 A2 1.91477 -0.00050 0.00060 -0.00010 0.00049 1.91526 A3 1.91673 -0.00053 0.00029 -0.00016 0.00013 1.91686 A4 2.02264 0.00005 -0.00022 0.00010 -0.00012 2.02251 A5 2.02141 0.00007 -0.00013 0.00017 0.00004 2.02145 A6 1.74332 0.00074 -0.00008 0.00003 -0.00005 1.74327 A7 2.13584 0.00019 0.00027 0.00002 0.00029 2.13613 A8 1.88787 -0.00077 0.00000 0.00001 0.00001 1.88788 A9 2.21977 0.00055 -0.00007 0.00001 -0.00006 2.21971 A10 2.21358 -0.00080 -0.00119 0.00001 -0.00118 2.21240 A11 1.89672 0.00074 0.00039 0.00004 0.00043 1.89715 A12 0.93285 0.00316 0.00069 -0.00004 0.00065 0.93349 A13 2.16956 0.00018 0.00088 -0.00017 0.00070 2.17027 A14 2.06000 -0.00150 -0.00122 -0.00115 -0.00236 2.05764 A15 1.56468 -0.00005 0.00109 0.00014 0.00124 1.56591 A16 1.25161 0.00124 0.00102 0.00102 0.00205 1.25366 A17 2.13794 0.00011 -0.00024 -0.00005 -0.00028 2.13766 A18 1.89053 -0.00059 0.00007 0.00001 0.00008 1.89061 A19 2.22293 0.00045 -0.00017 0.00005 -0.00012 2.22281 A20 1.89812 0.00019 -0.00043 -0.00006 -0.00050 1.89762 A21 2.17018 0.00014 0.00087 -0.00024 0.00064 2.17082 A22 1.55138 -0.00027 -0.00104 -0.00024 -0.00128 1.55009 A23 1.82492 -0.00013 -0.00052 -0.00013 -0.00065 1.82427 A24 2.21112 -0.00020 -0.00057 0.00028 -0.00030 2.21082 A25 0.95149 0.00304 -0.00062 -0.00030 -0.00092 0.95057 A26 1.30478 0.00243 -0.00130 -0.00047 -0.00177 1.30301 A27 2.05295 -0.00116 -0.00009 0.00036 0.00028 2.05322 A28 1.58363 0.00056 0.00130 0.00078 0.00208 1.58571 A29 1.47993 -0.00044 -0.00150 -0.00121 -0.00272 1.47722 A30 1.66108 0.00000 -0.00097 0.00032 -0.00065 1.66042 A31 2.03501 -0.00026 -0.00011 0.00009 -0.00001 2.03500 A32 2.13477 0.00015 0.00028 -0.00016 0.00012 2.13489 A33 2.11324 0.00011 -0.00016 0.00007 -0.00009 2.11315 A34 1.38226 -0.00025 -0.00133 -0.00063 -0.00196 1.38030 A35 1.58733 -0.00010 0.00039 0.00015 0.00053 1.58787 A36 2.00965 0.00015 -0.00087 0.00049 -0.00038 2.00927 A37 2.11673 0.00026 0.00002 -0.00007 -0.00005 2.11668 A38 2.00269 -0.00013 -0.00026 0.00009 -0.00017 2.00252 A39 2.12185 -0.00004 0.00074 -0.00004 0.00070 2.12256 A40 1.57975 0.00041 -0.00043 -0.00005 -0.00047 1.57928 A41 1.99606 0.00002 -0.00043 0.00049 0.00007 1.99613 A42 2.12042 0.00042 0.00008 -0.00005 0.00004 2.12046 A43 2.12424 -0.00004 0.00054 0.00002 0.00056 2.12479 A44 2.00520 -0.00032 -0.00043 -0.00005 -0.00048 2.00472 A45 1.61810 -0.00032 -0.00444 -0.00165 -0.00609 1.61201 A46 1.86948 -0.00027 0.00360 0.00154 0.00514 1.87463 A47 1.59305 0.00095 -0.00006 0.00020 0.00014 1.59319 A48 1.48712 -0.00040 -0.00492 -0.00191 -0.00682 1.48030 A49 1.64618 -0.00019 0.00395 0.00176 0.00571 1.65189 A50 2.03475 -0.00050 -0.00006 0.00001 -0.00004 2.03471 A51 2.13666 0.00058 0.00013 -0.00005 0.00007 2.13673 A52 2.11158 -0.00009 -0.00005 0.00003 -0.00002 2.11156 A53 2.12922 0.00023 -0.00005 0.00002 -0.00004 2.12919 A54 2.00412 -0.00015 -0.00047 0.00012 -0.00034 2.00378 A55 2.14983 -0.00008 0.00052 -0.00015 0.00038 2.15021 A56 2.12954 -0.00013 -0.00002 -0.00006 -0.00008 2.12946 A57 2.00394 0.00003 -0.00053 0.00017 -0.00036 2.00357 A58 2.14970 0.00010 0.00056 -0.00011 0.00045 2.15015 D1 -1.26199 0.00023 0.00026 -0.00022 0.00004 -1.26195 D2 1.60008 0.00017 0.00093 -0.00007 0.00086 1.60093 D3 0.82351 0.00000 0.00009 -0.00029 -0.00020 0.82331 D4 -2.59760 -0.00006 0.00076 -0.00015 0.00061 -2.59699 D5 3.00810 0.00065 -0.00025 -0.00001 -0.00026 3.00784 D6 -0.41302 0.00059 0.00042 0.00014 0.00055 -0.41246 D7 1.28726 -0.00023 -0.00137 0.00027 -0.00110 1.28616 D8 -1.60401 -0.00017 -0.00007 0.00022 0.00014 -1.60386 D9 -0.79889 0.00001 -0.00104 0.00035 -0.00069 -0.79958 D10 2.59303 0.00006 0.00026 0.00029 0.00055 2.59358 D11 -2.98432 -0.00062 -0.00063 0.00011 -0.00052 -2.98484 D12 0.40760 -0.00057 0.00067 0.00006 0.00072 0.40832 D13 -2.94489 0.00100 -0.00020 -0.00176 -0.00196 -2.94684 D14 0.28173 -0.00042 -0.00120 -0.00026 -0.00146 0.28027 D15 1.59095 0.00061 0.00033 -0.00013 0.00020 1.59115 D16 -0.10010 0.00085 0.00058 -0.00161 -0.00102 -0.10112 D17 3.12651 -0.00057 -0.00042 -0.00011 -0.00053 3.12599 D18 -1.84746 0.00046 0.00111 0.00003 0.00114 -1.84632 D19 -1.17521 -0.00265 -0.00109 0.00085 -0.00025 -1.17546 D20 1.86883 -0.00101 0.00001 -0.00086 -0.00085 1.86798 D21 -0.06472 0.00032 -0.00118 0.00014 -0.00104 -0.06576 D22 -0.00949 -0.00006 0.00164 0.00029 0.00194 -0.00755 D23 3.04417 0.00145 0.00005 0.00004 0.00009 3.04427 D24 0.89291 0.00309 0.00063 -0.00012 0.00050 0.89341 D25 1.36133 0.00256 0.00001 -0.00026 -0.00025 1.36108 D26 -3.06870 -0.00137 0.00079 0.00174 0.00253 -3.06617 D27 -0.01504 0.00014 -0.00080 0.00149 0.00069 -0.01435 D28 -2.16630 0.00178 -0.00022 0.00132 0.00109 -2.16521 D29 -1.69788 0.00124 -0.00084 0.00118 0.00034 -1.69754 D30 -0.89780 -0.00328 0.00052 0.00029 0.00081 -0.89699 D31 2.15586 -0.00177 -0.00107 0.00004 -0.00103 2.15483 D32 0.00460 -0.00012 -0.00050 -0.00013 -0.00063 0.00397 D33 0.47302 -0.00066 -0.00111 -0.00027 -0.00138 0.47164 D34 2.16418 -0.00001 0.00154 0.00034 0.00188 2.16606 D35 -1.99491 0.00030 0.00161 0.00030 0.00191 -1.99300 D36 0.20229 0.00025 0.00239 0.00052 0.00290 0.20520 D37 0.12587 -0.00054 0.00221 -0.00031 0.00190 0.12777 D38 2.24997 -0.00023 0.00228 -0.00035 0.00193 2.25189 D39 -1.83601 -0.00028 0.00306 -0.00013 0.00292 -1.83309 D40 -2.13329 -0.00007 0.00092 0.00030 0.00122 -2.13207 D41 -0.00919 0.00024 0.00099 0.00026 0.00125 -0.00794 D42 2.18802 0.00019 0.00177 0.00047 0.00224 2.19026 D43 0.10433 -0.00033 0.00194 -0.00016 0.00178 0.10611 D44 -1.93148 -0.00002 0.00212 -0.00022 0.00190 -1.92957 D45 2.24312 -0.00011 0.00230 -0.00021 0.00209 2.24521 D46 -0.26721 0.00049 -0.00139 -0.00020 -0.00159 -0.26880 D47 2.96493 -0.00109 0.00015 0.00009 0.00025 2.96518 D48 -1.56749 -0.00066 -0.00001 0.00024 0.00023 -1.56726 D49 -2.02169 -0.00004 -0.00054 0.00007 -0.00048 -2.02217 D50 3.14039 0.00062 0.00000 -0.00024 -0.00024 3.14015 D51 0.08935 -0.00096 0.00154 0.00005 0.00160 0.09095 D52 1.84011 -0.00053 0.00138 0.00020 0.00158 1.84169 D53 1.38591 0.00009 0.00085 0.00003 0.00087 1.38678 D54 -0.00914 0.00023 0.00099 0.00026 0.00125 -0.00789 D55 -2.20000 0.00004 0.00075 0.00010 0.00085 -2.19915 D56 1.98275 -0.00035 0.00147 0.00047 0.00194 1.98469 D57 -0.20812 -0.00054 0.00123 0.00031 0.00155 -0.20657 D58 -2.25721 0.00070 0.00066 0.00056 0.00122 -2.25600 D59 1.83511 0.00050 0.00043 0.00040 0.00082 1.83593 D60 0.97058 0.00026 0.00322 0.00095 0.00417 0.97475 D61 3.12834 -0.00004 0.00231 0.00073 0.00304 3.13138 D62 2.81843 0.00096 0.00262 0.00083 0.00344 2.82187 D63 -1.30700 0.00066 0.00171 0.00061 0.00231 -1.30469 D64 -0.03981 0.00015 -0.00078 0.00004 -0.00073 -0.04055 D65 -1.51425 0.00049 -0.00040 0.00025 -0.00015 -1.51440 D66 1.92983 0.00021 -0.00229 0.00032 -0.00197 1.92786 D67 1.43578 -0.00006 -0.00180 -0.00092 -0.00273 1.43305 D68 -0.03865 0.00028 -0.00142 -0.00072 -0.00215 -0.04079 D69 -2.87776 0.00000 -0.00332 -0.00065 -0.00396 -2.88172 D70 -1.72567 -0.00022 -0.00048 -0.00082 -0.00130 -1.72697 D71 3.08308 0.00012 -0.00010 -0.00061 -0.00071 3.08237 D72 0.24397 -0.00016 -0.00199 -0.00054 -0.00253 0.24144 D73 1.56934 0.00026 0.00206 0.00104 0.00310 1.57244 D74 -1.57677 0.00016 0.00292 0.00095 0.00387 -1.57290 D75 0.02975 -0.00018 0.00134 0.00079 0.00213 0.03188 D76 -3.11635 -0.00028 0.00220 0.00069 0.00289 -3.11346 D77 -3.09224 -0.00002 0.00003 0.00068 0.00071 -3.09153 D78 0.04484 -0.00012 0.00089 0.00059 0.00148 0.04632 D79 0.00483 -0.00013 -0.00052 -0.00014 -0.00066 0.00418 D80 -1.34184 0.00038 -0.00042 0.00011 -0.00031 -1.34216 D81 2.08830 0.00017 -0.00115 0.00044 -0.00071 2.08759 D82 1.36479 -0.00051 -0.00185 -0.00078 -0.00263 1.36217 D83 0.01812 -0.00001 -0.00174 -0.00054 -0.00228 0.01584 D84 -2.83492 -0.00021 -0.00248 -0.00020 -0.00268 -2.83760 D85 -2.09993 -0.00023 -0.00002 -0.00083 -0.00084 -2.10078 D86 2.83657 0.00028 0.00009 -0.00059 -0.00050 2.83607 D87 -0.01647 0.00007 -0.00064 -0.00026 -0.00090 -0.01737 D88 1.50036 -0.00033 -0.00072 -0.00035 -0.00107 1.49930 D89 0.01200 -0.00036 0.00481 0.00168 0.00649 0.01849 D90 -3.10846 0.00010 0.00394 0.00186 0.00581 -3.10265 D91 -1.91138 -0.00010 0.00011 -0.00065 -0.00054 -1.91191 D92 2.88345 -0.00013 0.00564 0.00138 0.00702 2.89047 D93 -0.23701 0.00033 0.00477 0.00156 0.00634 -0.23067 D94 -1.23166 -0.00054 -0.00272 -0.00104 -0.00376 -1.23542 D95 1.91375 -0.00052 -0.00252 -0.00066 -0.00317 1.91058 D96 -1.57507 -0.00043 -0.00239 -0.00090 -0.00329 -1.57836 D97 1.57033 -0.00041 -0.00219 -0.00051 -0.00271 1.56763 D98 -0.02127 0.00047 -0.00493 -0.00163 -0.00656 -0.02783 D99 3.12413 0.00050 -0.00473 -0.00124 -0.00597 3.11816 D100 3.09951 0.00003 -0.00407 -0.00181 -0.00588 3.09362 D101 -0.03827 0.00005 -0.00387 -0.00142 -0.00530 -0.04357 D102 -0.00025 -0.00020 0.00192 0.00041 0.00233 0.00208 D103 -3.13695 -0.00010 0.00099 0.00052 0.00151 -3.13545 D104 3.13721 -0.00023 0.00170 -0.00001 0.00169 3.13890 D105 0.00051 -0.00013 0.00077 0.00010 0.00087 0.00137 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.016044 0.001800 NO RMS Displacement 0.002893 0.001200 NO Predicted change in Energy=-2.373009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007545 0.003684 -0.046955 2 1 0 -0.044517 0.018129 1.064110 3 1 0 1.077947 0.009543 -0.293005 4 6 0 -0.790567 -1.174847 -0.583286 5 1 0 -0.450906 -2.192605 -0.488695 6 6 0 -2.081463 -0.743965 -0.832558 7 1 0 -2.934605 -1.360968 -1.056925 8 6 0 -0.808743 1.152130 -0.616200 9 1 0 -0.477439 2.175396 -0.570114 10 6 0 -2.090632 0.695746 -0.858753 11 1 0 -2.947764 1.293587 -1.117421 12 6 0 -1.018213 -1.551250 -3.345391 13 6 0 -0.007410 -0.749522 -2.594696 14 6 0 -0.010452 0.619900 -2.638716 15 6 0 -1.032722 1.371311 -3.420118 16 6 0 -2.068494 0.552417 -4.132748 17 6 0 -2.060918 -0.780742 -4.099463 18 1 0 0.874231 -1.310812 -2.272388 19 1 0 0.861292 1.206693 -2.338768 20 1 0 -2.816783 1.132988 -4.677496 21 1 0 -2.801743 -1.396224 -4.615415 22 8 0 -1.027848 2.581905 -3.503091 23 8 0 -0.996878 -2.764006 -3.368607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112378 0.000000 3 H 1.098333 1.761182 0.000000 4 C 1.521042 2.166495 2.231230 0.000000 5 H 2.286700 2.731978 2.687962 1.077103 0.000000 6 C 2.353743 2.885704 3.292531 1.383549 2.208058 7 H 3.396845 3.841004 4.308415 2.203604 2.680162 8 C 1.519636 2.166435 2.229251 2.327280 3.366238 9 H 2.285878 2.740787 2.680846 3.364870 4.368841 10 C 2.353786 2.888452 3.291023 2.294595 3.341888 11 H 3.397586 3.848989 4.305203 3.321440 4.333951 12 C 3.788097 4.780663 4.018335 2.796913 2.982262 13 C 2.656789 3.738654 2.655553 2.200001 2.591220 14 C 2.664070 3.751561 2.656973 2.838043 3.567461 15 C 3.785603 4.787062 4.011006 3.819578 4.651156 16 C 4.615706 5.602614 4.993839 4.149122 4.840543 17 C 4.616999 5.600585 4.996613 3.759336 4.197992 18 H 2.726095 3.707075 2.388052 2.375522 2.390629 19 H 2.725532 3.716552 2.380180 3.388523 4.086547 20 H 5.540222 6.472589 5.971165 5.118027 5.848333 21 H 5.542803 6.469907 5.975901 4.511308 4.815649 22 O 4.434427 5.329092 4.621263 4.763900 5.675861 23 O 4.438732 5.319422 4.632148 3.213410 2.986382 6 7 8 9 10 6 C 0.000000 7 H 1.076515 0.000000 8 C 2.293861 3.321022 0.000000 9 H 3.341323 4.333650 1.076551 0.000000 10 C 1.439978 2.231958 1.382156 2.207956 0.000000 11 H 2.232317 2.655276 2.201509 2.679485 1.076568 12 C 2.845442 2.990960 3.847158 4.677873 3.518870 13 C 2.721555 3.362600 2.858822 3.588176 3.072802 14 C 3.067804 3.869957 2.238550 2.629973 2.738826 15 C 3.502816 4.082547 2.821377 3.012875 2.852395 16 C 3.545706 3.724496 3.783218 4.225858 3.277206 17 C 3.267176 3.218233 4.175770 4.868517 3.561334 18 H 3.336249 3.998387 3.411956 4.108332 3.849032 19 H 3.838430 4.758659 2.399841 2.420480 3.341462 20 H 4.341336 4.397980 4.530642 4.840427 3.911684 21 H 3.905669 3.561144 5.143916 5.875655 4.358272 22 O 4.393548 5.016542 3.228995 3.011736 3.417548 23 O 3.418836 3.326736 4.790329 5.700796 4.411978 11 12 13 14 15 11 H 0.000000 12 C 4.096354 0.000000 13 C 3.873283 1.492660 0.000000 14 C 3.375795 2.495769 1.370133 0.000000 15 C 2.995971 2.923553 2.496101 1.490048 0.000000 16 C 3.227173 2.479604 2.882484 2.544056 1.500418 17 C 3.739239 1.499846 2.546015 2.880970 2.479926 18 H 4.767021 2.188719 1.093718 2.155112 3.485332 19 H 4.001018 3.485983 2.155671 1.092810 2.187168 20 H 3.566102 3.494924 3.971710 3.506476 2.195603 21 H 4.415017 2.194988 3.508536 3.970315 3.495343 22 O 3.322238 4.136174 3.600678 2.373121 1.213443 23 O 5.033672 1.213165 2.374053 3.599527 4.135793 16 17 18 19 20 16 C 0.000000 17 C 1.333596 0.000000 18 H 3.948695 3.497752 0.000000 19 H 3.497154 3.948323 2.518413 0.000000 20 H 1.092589 2.137246 5.037885 4.359279 0.000000 21 H 2.137247 1.092633 4.360029 5.037472 2.530019 22 O 2.366059 3.567953 4.503974 2.610691 2.584352 23 O 3.568043 2.366361 2.610463 4.503311 4.495755 21 22 23 21 H 0.000000 22 O 4.495496 0.000000 23 O 2.585129 5.347692 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.423266 0.084710 0.531212 2 1 0 3.492265 0.134895 0.227718 3 1 0 2.427486 0.080770 1.629530 4 6 0 1.649100 1.217267 -0.125711 5 1 0 1.756274 2.243911 0.181968 6 6 0 1.139929 0.752743 -1.325366 7 1 0 0.690636 1.342333 -2.106009 8 6 0 1.754469 -1.107616 -0.132385 9 1 0 1.936700 -2.121203 0.181297 10 6 0 1.199925 -0.685985 -1.326145 11 1 0 0.790252 -1.311070 -2.101022 12 6 0 -1.110198 1.426903 0.280555 13 6 0 -0.102295 0.686325 1.095240 14 6 0 -0.062508 -0.683199 1.104375 15 6 0 -1.008426 -1.494869 0.287873 16 6 0 -1.986042 -0.735299 -0.559814 17 6 0 -2.033029 0.597468 -0.562036 18 1 0 0.377021 1.279049 1.879557 19 1 0 0.462635 -1.237901 1.885889 20 1 0 -2.650118 -1.358319 -1.163633 21 1 0 -2.740146 1.170096 -1.166957 22 8 0 -1.014360 -2.708031 0.313339 23 8 0 -1.201659 2.636373 0.304770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0636963 1.0383112 0.6789778 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.4363837386 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000474 -0.000022 0.002865 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439683318348E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0011 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 0.000054238 0.000001795 -0.000170067 2 1 -0.000027793 0.000005966 0.000048749 3 1 -0.000023075 -0.000000380 0.000042232 4 6 -0.006783233 -0.003576194 0.017179123 5 1 0.000016526 0.000008732 0.000013787 6 6 -0.000041320 -0.000157748 0.000224053 7 1 0.000049822 0.000106826 -0.000237796 8 6 -0.006251889 0.003941148 0.015554375 9 1 0.000037452 -0.000001896 -0.000042039 10 6 0.000172067 0.000354175 -0.000209724 11 1 -0.000159349 -0.000180494 0.000168889 12 6 -0.000225354 -0.000108736 0.000020359 13 6 0.006826442 0.003803545 -0.017132422 14 6 0.006217295 -0.004333926 -0.015354958 15 6 -0.000072871 0.000155897 -0.000045349 16 6 0.000030151 0.000009577 0.000096767 17 6 -0.000002446 -0.000056424 0.000108700 18 1 0.000052471 -0.000065405 -0.000079597 19 1 0.000025963 0.000098008 -0.000065921 20 1 -0.000002893 0.000025342 -0.000045326 21 1 -0.000025204 -0.000019084 -0.000000533 22 8 0.000038645 -0.000024267 -0.000023635 23 8 0.000094356 0.000013543 -0.000049667 ------------------------------------------------------------------- Cartesian Forces: Max 0.017179123 RMS 0.004338771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012219546 RMS 0.001490474 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -5.21D-06 DEPred=-2.37D-06 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 4.0363D+00 9.2780D-02 Trust test= 2.20D+00 RLast= 3.09D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00509 0.00999 0.01489 0.01624 Eigenvalues --- 0.01819 0.02031 0.02223 0.02342 0.02708 Eigenvalues --- 0.03045 0.03378 0.03451 0.03603 0.03872 Eigenvalues --- 0.04072 0.04471 0.05005 0.05701 0.06075 Eigenvalues --- 0.06180 0.07136 0.07365 0.07989 0.08066 Eigenvalues --- 0.08982 0.09428 0.11760 0.12664 0.13409 Eigenvalues --- 0.14657 0.14802 0.15573 0.16002 0.16138 Eigenvalues --- 0.17204 0.19179 0.20214 0.26716 0.28984 Eigenvalues --- 0.31089 0.31377 0.31656 0.31852 0.32849 Eigenvalues --- 0.33718 0.33720 0.33791 0.34602 0.35076 Eigenvalues --- 0.35093 0.35982 0.38147 0.40521 0.44567 Eigenvalues --- 0.46311 0.47537 0.49415 0.58862 0.75924 Eigenvalues --- 0.870941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.43895703D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46925 -1.53445 -0.73062 1.18308 -0.38726 Iteration 1 RMS(Cart)= 0.00324397 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10209 0.00005 0.00014 -0.00002 0.00012 2.10221 R2 2.07555 -0.00003 0.00014 -0.00015 -0.00001 2.07554 R3 2.87435 0.00049 -0.00013 -0.00021 -0.00033 2.87402 R4 2.87170 0.00055 0.00019 -0.00024 -0.00005 2.87164 R5 2.03543 0.00000 0.00003 -0.00004 0.00000 2.03543 R6 2.61453 -0.00108 0.00009 -0.00030 -0.00021 2.61432 R7 4.15740 0.01222 0.00000 0.00000 0.00000 4.15740 R8 2.03432 -0.00024 0.00003 -0.00006 -0.00004 2.03428 R9 2.72116 0.00049 0.00036 -0.00011 0.00026 2.72142 R10 5.14299 0.00453 -0.00069 0.00007 -0.00063 5.14237 R11 5.65209 0.00076 -0.01261 -0.00191 -0.01452 5.63757 R12 2.03439 0.00001 0.00011 -0.00005 0.00006 2.03445 R13 2.61190 -0.00083 0.00018 -0.00033 -0.00015 2.61175 R14 4.23025 0.01157 0.00000 0.00000 0.00000 4.23025 R15 2.03442 -0.00030 -0.00021 -0.00002 -0.00023 2.03419 R16 5.17563 0.00410 0.00285 0.00061 0.00346 5.17909 R17 5.39025 0.00176 0.00022 0.00040 0.00062 5.39087 R18 5.66157 -0.00009 0.00271 0.00246 0.00517 5.66674 R19 2.82072 -0.00010 0.00038 0.00013 0.00051 2.82123 R20 2.83430 -0.00025 0.00005 -0.00005 -0.00001 2.83429 R21 2.29255 -0.00001 -0.00015 0.00019 0.00004 2.29259 R22 2.58918 -0.00114 -0.00081 0.00053 -0.00028 2.58890 R23 2.06683 0.00005 0.00016 0.00000 0.00016 2.06699 R24 2.81578 -0.00053 0.00027 0.00001 0.00028 2.81607 R25 2.06511 0.00006 0.00023 0.00002 0.00024 2.06535 R26 2.83538 0.00011 0.00021 -0.00009 0.00011 2.83549 R27 2.29308 -0.00002 0.00010 -0.00026 -0.00016 2.29292 R28 2.52013 0.00000 -0.00004 0.00010 0.00006 2.52019 R29 2.06469 0.00004 0.00013 -0.00002 0.00011 2.06480 R30 2.06478 0.00003 0.00008 -0.00002 0.00005 2.06483 A1 1.84346 0.00010 -0.00056 0.00018 -0.00038 1.84308 A2 1.91526 -0.00052 0.00021 -0.00007 0.00014 1.91540 A3 1.91686 -0.00054 -0.00023 -0.00012 -0.00035 1.91651 A4 2.02251 0.00006 0.00023 -0.00003 0.00020 2.02271 A5 2.02145 0.00007 0.00040 -0.00001 0.00039 2.02184 A6 1.74327 0.00075 -0.00003 0.00002 0.00000 1.74327 A7 2.13613 0.00017 0.00020 -0.00009 0.00012 2.13624 A8 1.88788 -0.00077 -0.00001 -0.00003 -0.00004 1.88785 A9 2.21971 0.00055 0.00009 0.00002 0.00011 2.21982 A10 2.21240 -0.00077 -0.00055 0.00033 -0.00022 2.21218 A11 1.89715 0.00070 0.00040 -0.00008 0.00032 1.89747 A12 0.93349 0.00315 0.00023 -0.00003 0.00020 0.93369 A13 2.17027 0.00018 -0.00003 -0.00029 -0.00032 2.16995 A14 2.05764 -0.00148 -0.00304 -0.00020 -0.00323 2.05441 A15 1.56591 -0.00007 0.00118 0.00003 0.00121 1.56712 A16 1.25366 0.00123 0.00276 0.00020 0.00297 1.25662 A17 2.13766 0.00011 -0.00040 0.00001 -0.00038 2.13727 A18 1.89061 -0.00060 0.00015 -0.00010 0.00004 1.89065 A19 2.22281 0.00046 0.00009 0.00006 0.00015 2.22296 A20 1.89762 0.00023 -0.00057 0.00008 -0.00049 1.89713 A21 2.17082 0.00011 -0.00035 -0.00041 -0.00076 2.17006 A22 1.55009 -0.00022 -0.00139 0.00009 -0.00129 1.54880 A23 1.82427 -0.00010 -0.00098 0.00022 -0.00076 1.82351 A24 2.21082 -0.00020 0.00082 0.00042 0.00125 2.21207 A25 0.95057 0.00306 -0.00094 -0.00021 -0.00116 0.94941 A26 1.30301 0.00246 -0.00138 -0.00038 -0.00177 1.30124 A27 2.05322 -0.00117 0.00135 0.00106 0.00240 2.05563 A28 1.58571 0.00055 0.00242 0.00055 0.00297 1.58868 A29 1.47722 -0.00043 -0.00364 -0.00099 -0.00464 1.47258 A30 1.66042 0.00002 0.00051 0.00050 0.00101 1.66144 A31 2.03500 -0.00025 0.00002 -0.00005 -0.00003 2.03497 A32 2.13489 0.00014 -0.00015 -0.00007 -0.00022 2.13466 A33 2.11315 0.00011 0.00014 0.00012 0.00026 2.11341 A34 1.38030 -0.00025 -0.00215 -0.00056 -0.00270 1.37760 A35 1.58787 -0.00010 0.00013 0.00018 0.00031 1.58818 A36 2.00927 0.00016 0.00083 0.00018 0.00101 2.01028 A37 2.11668 0.00025 0.00005 -0.00007 -0.00002 2.11666 A38 2.00252 -0.00012 -0.00077 0.00016 -0.00060 2.00192 A39 2.12256 -0.00006 0.00101 -0.00005 0.00095 2.12351 A40 1.57928 0.00039 0.00009 -0.00031 -0.00022 1.57906 A41 1.99613 0.00004 0.00044 0.00046 0.00090 1.99702 A42 2.12046 0.00041 0.00003 -0.00006 -0.00002 2.12043 A43 2.12479 -0.00005 0.00122 -0.00010 0.00112 2.12591 A44 2.00472 -0.00030 -0.00122 0.00014 -0.00109 2.00364 A45 1.61201 -0.00030 -0.00502 -0.00144 -0.00646 1.60555 A46 1.87463 -0.00026 0.00374 0.00149 0.00523 1.87986 A47 1.59319 0.00094 0.00080 -0.00004 0.00076 1.59395 A48 1.48030 -0.00039 -0.00568 -0.00162 -0.00730 1.47301 A49 1.65189 -0.00018 0.00428 0.00174 0.00602 1.65791 A50 2.03471 -0.00046 -0.00013 0.00002 -0.00011 2.03460 A51 2.13673 0.00055 0.00001 -0.00008 -0.00008 2.13666 A52 2.11156 -0.00010 0.00012 0.00006 0.00018 2.11175 A53 2.12919 0.00021 0.00005 0.00003 0.00007 2.12926 A54 2.00378 -0.00011 -0.00046 0.00013 -0.00033 2.00345 A55 2.15021 -0.00010 0.00041 -0.00016 0.00025 2.15046 A56 2.12946 -0.00014 -0.00021 0.00008 -0.00012 2.12934 A57 2.00357 0.00006 -0.00035 0.00013 -0.00022 2.00335 A58 2.15015 0.00007 0.00056 -0.00022 0.00034 2.15049 D1 -1.26195 0.00023 -0.00070 -0.00002 -0.00072 -1.26267 D2 1.60093 0.00016 0.00028 -0.00034 -0.00006 1.60087 D3 0.82331 0.00001 -0.00112 0.00014 -0.00098 0.82234 D4 -2.59699 -0.00006 -0.00014 -0.00018 -0.00032 -2.59731 D5 3.00784 0.00066 -0.00051 0.00013 -0.00038 3.00746 D6 -0.41246 0.00059 0.00047 -0.00019 0.00028 -0.41219 D7 1.28616 -0.00021 0.00007 0.00021 0.00028 1.28644 D8 -1.60386 -0.00017 0.00065 0.00031 0.00096 -1.60290 D9 -0.79958 0.00001 0.00071 0.00006 0.00077 -0.79881 D10 2.59358 0.00006 0.00128 0.00017 0.00145 2.59503 D11 -2.98484 -0.00063 0.00021 0.00009 0.00031 -2.98453 D12 0.40832 -0.00059 0.00079 0.00020 0.00099 0.40931 D13 -2.94684 0.00102 -0.00374 -0.00033 -0.00406 -2.95091 D14 0.28027 -0.00040 -0.00138 0.00009 -0.00129 0.27897 D15 1.59115 0.00063 0.00001 0.00018 0.00018 1.59133 D16 -0.10112 0.00085 -0.00268 -0.00069 -0.00337 -0.10449 D17 3.12599 -0.00057 -0.00032 -0.00028 -0.00059 3.12539 D18 -1.84632 0.00046 0.00107 -0.00019 0.00088 -1.84544 D19 -1.17546 -0.00266 0.00161 0.00008 0.00169 -1.17377 D20 1.86798 -0.00102 -0.00109 -0.00038 -0.00146 1.86653 D21 -0.06576 0.00032 0.00005 0.00000 0.00005 -0.06571 D22 -0.00755 -0.00009 0.00187 0.00005 0.00192 -0.00563 D23 3.04427 0.00147 0.00084 0.00110 0.00194 3.04620 D24 0.89341 0.00310 0.00039 -0.00016 0.00022 0.89363 D25 1.36108 0.00257 -0.00001 -0.00028 -0.00029 1.36078 D26 -3.06617 -0.00141 0.00419 0.00041 0.00461 -3.06156 D27 -0.01435 0.00015 0.00316 0.00146 0.00462 -0.00973 D28 -2.16521 0.00178 0.00270 0.00020 0.00290 -2.16231 D29 -1.69754 0.00125 0.00231 0.00008 0.00239 -1.69515 D30 -0.89699 -0.00331 0.00121 0.00005 0.00126 -0.89572 D31 2.15483 -0.00175 0.00018 0.00109 0.00128 2.15611 D32 0.00397 -0.00012 -0.00027 -0.00017 -0.00044 0.00353 D33 0.47164 -0.00065 -0.00067 -0.00028 -0.00095 0.47069 D34 2.16606 0.00001 0.00083 0.00050 0.00132 2.16738 D35 -1.99300 0.00031 0.00106 0.00044 0.00150 -1.99150 D36 0.20520 0.00025 0.00261 0.00056 0.00317 0.20836 D37 0.12777 -0.00055 -0.00023 -0.00003 -0.00026 0.12751 D38 2.25189 -0.00024 0.00000 -0.00008 -0.00008 2.25182 D39 -1.83309 -0.00031 0.00155 0.00003 0.00158 -1.83151 D40 -2.13207 -0.00007 0.00031 0.00038 0.00069 -2.13138 D41 -0.00794 0.00023 0.00054 0.00033 0.00087 -0.00707 D42 2.19026 0.00017 0.00209 0.00044 0.00253 2.19279 D43 0.10611 -0.00034 0.00007 0.00001 0.00007 0.10618 D44 -1.92957 -0.00004 0.00017 0.00008 0.00026 -1.92932 D45 2.24521 -0.00013 0.00023 0.00004 0.00028 2.24549 D46 -0.26880 0.00052 -0.00158 -0.00016 -0.00174 -0.27054 D47 2.96518 -0.00110 -0.00045 -0.00118 -0.00162 2.96356 D48 -1.56726 -0.00067 0.00034 -0.00011 0.00023 -1.56703 D49 -2.02217 -0.00005 -0.00024 -0.00027 -0.00051 -2.02268 D50 3.14015 0.00065 -0.00088 -0.00004 -0.00092 3.13924 D51 0.09095 -0.00098 0.00025 -0.00106 -0.00080 0.09015 D52 1.84169 -0.00055 0.00104 0.00002 0.00106 1.84275 D53 1.38678 0.00008 0.00046 -0.00014 0.00032 1.38709 D54 -0.00789 0.00023 0.00054 0.00033 0.00087 -0.00702 D55 -2.19915 0.00005 -0.00106 0.00047 -0.00059 -2.19975 D56 1.98469 -0.00035 0.00124 0.00043 0.00167 1.98636 D57 -0.20657 -0.00053 -0.00036 0.00056 0.00020 -0.20636 D58 -2.25600 0.00071 0.00134 0.00034 0.00168 -2.25431 D59 1.83593 0.00053 -0.00026 0.00048 0.00022 1.83615 D60 0.97475 0.00025 0.00292 0.00084 0.00376 0.97851 D61 3.13138 -0.00005 0.00197 0.00071 0.00268 3.13406 D62 2.82187 0.00098 0.00227 0.00080 0.00306 2.82493 D63 -1.30469 0.00069 0.00131 0.00067 0.00198 -1.30271 D64 -0.04055 0.00015 -0.00009 -0.00001 -0.00009 -0.04064 D65 -1.51440 0.00049 0.00112 0.00011 0.00123 -1.51317 D66 1.92786 0.00023 -0.00007 -0.00004 -0.00010 1.92776 D67 1.43305 -0.00005 -0.00296 -0.00084 -0.00379 1.42926 D68 -0.04079 0.00029 -0.00175 -0.00072 -0.00247 -0.04327 D69 -2.88172 0.00003 -0.00293 -0.00087 -0.00380 -2.88552 D70 -1.72697 -0.00023 -0.00222 -0.00095 -0.00317 -1.73014 D71 3.08237 0.00010 -0.00102 -0.00083 -0.00185 3.08052 D72 0.24144 -0.00016 -0.00220 -0.00098 -0.00318 0.23826 D73 1.57244 0.00024 0.00275 0.00123 0.00397 1.57641 D74 -1.57290 0.00015 0.00295 0.00111 0.00407 -1.56883 D75 0.03188 -0.00019 0.00187 0.00110 0.00297 0.03485 D76 -3.11346 -0.00028 0.00208 0.00099 0.00307 -3.11039 D77 -3.09153 -0.00001 0.00115 0.00121 0.00236 -3.08916 D78 0.04632 -0.00010 0.00136 0.00110 0.00246 0.04878 D79 0.00418 -0.00012 -0.00029 -0.00017 -0.00046 0.00371 D80 -1.34216 0.00039 0.00069 0.00007 0.00076 -1.34140 D81 2.08759 0.00018 0.00075 0.00014 0.00089 2.08848 D82 1.36217 -0.00050 -0.00274 -0.00071 -0.00344 1.35873 D83 0.01584 0.00001 -0.00176 -0.00047 -0.00222 0.01361 D84 -2.83760 -0.00020 -0.00170 -0.00040 -0.00209 -2.83970 D85 -2.10078 -0.00023 -0.00180 -0.00051 -0.00230 -2.10308 D86 2.83607 0.00028 -0.00081 -0.00027 -0.00108 2.83499 D87 -0.01737 0.00007 -0.00076 -0.00020 -0.00095 -0.01832 D88 1.49930 -0.00035 -0.00097 -0.00054 -0.00151 1.49779 D89 0.01849 -0.00039 0.00498 0.00129 0.00627 0.02476 D90 -3.10265 0.00009 0.00463 0.00150 0.00613 -3.09652 D91 -1.91191 -0.00013 -0.00066 -0.00064 -0.00130 -1.91321 D92 2.89047 -0.00017 0.00529 0.00119 0.00648 2.89695 D93 -0.23067 0.00031 0.00494 0.00140 0.00634 -0.22433 D94 -1.23542 -0.00051 -0.00335 -0.00029 -0.00365 -1.23906 D95 1.91058 -0.00049 -0.00246 -0.00027 -0.00273 1.90785 D96 -1.57836 -0.00041 -0.00295 -0.00008 -0.00302 -1.58139 D97 1.56763 -0.00039 -0.00205 -0.00005 -0.00210 1.56553 D98 -0.02783 0.00050 -0.00489 -0.00093 -0.00582 -0.03366 D99 3.11816 0.00051 -0.00400 -0.00091 -0.00490 3.11326 D100 3.09362 0.00003 -0.00455 -0.00114 -0.00569 3.08793 D101 -0.04357 0.00005 -0.00366 -0.00112 -0.00477 -0.04834 D102 0.00208 -0.00021 0.00153 -0.00025 0.00127 0.00335 D103 -3.13545 -0.00011 0.00130 -0.00013 0.00117 -3.13428 D104 3.13890 -0.00023 0.00055 -0.00028 0.00027 3.13917 D105 0.00137 -0.00013 0.00033 -0.00016 0.00017 0.00154 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.017297 0.001800 NO RMS Displacement 0.003245 0.001200 NO Predicted change in Energy=-1.574245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005744 0.004570 -0.047544 2 1 0 -0.048076 0.019678 1.063491 3 1 0 1.076613 0.011270 -0.291511 4 6 0 -0.790387 -1.174782 -0.584512 5 1 0 -0.449808 -2.192189 -0.489462 6 6 0 -2.081142 -0.745137 -0.836024 7 1 0 -2.932514 -1.362915 -1.064849 8 6 0 -0.810857 1.152004 -0.618305 9 1 0 -0.480130 2.175488 -0.572165 10 6 0 -2.092257 0.694714 -0.861280 11 1 0 -2.950525 1.290816 -1.119687 12 6 0 -1.017528 -1.551098 -3.344619 13 6 0 -0.004959 -0.749953 -2.595141 14 6 0 -0.007466 0.619337 -2.638685 15 6 0 -1.029102 1.371443 -3.420532 16 6 0 -2.069647 0.553347 -4.127226 17 6 0 -2.063029 -0.779849 -4.094036 18 1 0 0.876160 -1.312650 -2.273573 19 1 0 0.863851 1.206801 -2.338342 20 1 0 -2.819943 1.134829 -4.668342 21 1 0 -2.806567 -1.395015 -4.606511 22 8 0 -1.020046 2.581601 -3.508155 23 8 0 -0.995464 -2.763822 -3.369684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112441 0.000000 3 H 1.098328 1.760973 0.000000 4 C 1.520865 2.166489 2.231201 0.000000 5 H 2.286607 2.732290 2.687820 1.077101 0.000000 6 C 2.353478 2.885560 3.292425 1.383438 2.208012 7 H 3.396805 3.842054 4.308077 2.203366 2.680036 8 C 1.519608 2.166203 2.229487 2.327121 3.366093 9 H 2.285648 2.740358 2.680682 3.364628 4.368566 10 C 2.353736 2.887749 3.291423 2.294881 3.342170 11 H 3.397565 3.847891 4.305920 3.321412 4.333831 12 C 3.786540 4.778976 4.018443 2.794887 2.980809 13 C 2.657004 3.738955 2.656307 2.200001 2.590718 14 C 2.663104 3.750646 2.655974 2.837508 3.566442 15 C 3.783688 4.784992 4.009349 3.818803 4.650401 16 C 4.610012 5.595990 4.990542 4.144123 4.836856 17 C 4.611858 5.594584 4.994238 3.753977 4.194060 18 H 2.729083 3.710163 2.391968 2.376828 2.390571 19 H 2.725703 3.716630 2.379932 3.388858 4.086220 20 H 5.532971 6.463801 5.966756 5.111855 5.843768 21 H 5.536435 6.462164 5.972935 4.504438 4.810394 22 O 4.434992 5.329927 4.620538 4.765589 5.676861 23 O 4.438810 5.319630 4.633551 3.213143 2.986668 6 7 8 9 10 6 C 0.000000 7 H 1.076496 0.000000 8 C 2.293506 3.320488 0.000000 9 H 3.341095 4.333269 1.076583 0.000000 10 C 1.440116 2.231885 1.382077 2.207993 0.000000 11 H 2.231904 2.654359 2.202006 2.680537 1.076446 12 C 2.841460 2.983275 3.844770 4.675761 3.516488 13 C 2.721223 3.359776 2.859159 3.588374 3.074110 14 C 3.067819 3.868099 2.238550 2.629738 2.740658 15 C 3.502340 4.080311 2.819266 3.010158 2.852724 16 C 3.538108 3.714129 3.775642 4.218574 3.269083 17 C 3.258248 3.204988 4.169016 4.862424 3.553295 18 H 3.336803 3.996190 3.414741 4.111133 3.851698 19 H 3.839272 4.757900 2.401286 2.421574 3.344027 20 H 4.332062 4.385951 4.521009 4.830773 3.900891 21 H 3.894247 3.544046 5.135752 5.868284 4.347869 22 O 4.396976 5.018614 3.230904 3.012718 3.422853 23 O 3.416610 3.320688 4.789349 5.699866 4.410955 11 12 13 14 15 11 H 0.000000 12 C 4.094298 0.000000 13 C 3.875314 1.492932 0.000000 14 C 3.379325 2.495868 1.369985 0.000000 15 C 2.998709 2.923550 2.496089 1.490198 0.000000 16 C 3.219488 2.479540 2.882501 2.544150 1.500477 17 C 3.731227 1.499841 2.546219 2.881165 2.480055 18 H 4.770011 2.188618 1.093803 2.155615 3.485670 19 H 4.005202 3.486859 2.156308 1.092938 2.186667 20 H 3.554481 3.495018 3.971738 3.506461 2.195479 21 H 4.403676 2.194857 3.508664 3.970507 3.495600 22 O 3.331314 4.135935 3.600451 2.373136 1.213360 23 O 5.032379 1.213184 2.374171 3.599482 4.135715 16 17 18 19 20 16 C 0.000000 17 C 1.333626 0.000000 18 H 3.949146 3.498113 0.000000 19 H 3.497502 3.949160 2.520314 0.000000 20 H 1.092645 2.137461 5.038477 4.359406 0.000000 21 H 2.137494 1.092661 4.360259 5.038453 2.530635 22 O 2.366163 3.567972 4.503885 2.609138 2.584340 23 O 3.568102 2.366543 2.609663 4.504062 4.496078 21 22 23 21 H 0.000000 22 O 4.495723 0.000000 23 O 2.585240 5.347273 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422697 0.073783 0.529624 2 1 0 3.491588 0.119570 0.224830 3 1 0 2.428724 0.067700 1.627918 4 6 0 1.652876 1.210953 -0.124020 5 1 0 1.764561 2.236470 0.185801 6 6 0 1.140101 0.751037 -1.323786 7 1 0 0.689349 1.343896 -2.101080 8 6 0 1.747945 -1.114196 -0.135678 9 1 0 1.926121 -2.129097 0.176186 10 6 0 1.195059 -0.688022 -1.328502 11 1 0 0.783142 -1.308801 -2.105478 12 6 0 -1.103667 1.430678 0.281670 13 6 0 -0.099693 0.685734 1.097722 14 6 0 -0.064584 -0.683778 1.105525 15 6 0 -1.013591 -1.491476 0.288397 16 6 0 -1.983278 -0.727606 -0.564623 17 6 0 -2.025465 0.605351 -0.566061 18 1 0 0.380720 1.276965 1.882612 19 1 0 0.458500 -1.242145 1.885988 20 1 0 -2.646414 -1.348035 -1.172233 21 1 0 -2.727401 1.181303 -1.173905 22 8 0 -1.027782 -2.704406 0.317433 23 8 0 -1.192129 2.640334 0.308538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0629444 1.0394642 0.6798048 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.4956884879 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000375 0.000011 0.001962 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439632849047E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0011 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 0.000111094 0.000009216 -0.000061705 2 1 -0.000028500 -0.000001809 0.000045735 3 1 -0.000029929 -0.000001500 0.000006899 4 6 -0.006738431 -0.003643545 0.017164932 5 1 0.000014645 0.000001642 0.000023597 6 6 -0.000141105 -0.000143361 0.000157665 7 1 -0.000014621 0.000090169 -0.000102205 8 6 -0.006242894 0.004095823 0.015652359 9 1 0.000017811 -0.000000992 -0.000041399 10 6 0.000221493 0.000160032 -0.000285211 11 1 -0.000134530 -0.000091876 0.000131186 12 6 -0.000114296 -0.000061687 -0.000001667 13 6 0.006753096 0.003647568 -0.017146378 14 6 0.006204931 -0.004122725 -0.015458131 15 6 -0.000093156 -0.000051747 0.000006132 16 6 0.000055848 0.000028846 0.000015071 17 6 0.000014195 -0.000051952 0.000111593 18 1 0.000027394 0.000035520 -0.000046169 19 1 0.000028969 -0.000035810 -0.000055579 20 1 0.000002837 -0.000019139 -0.000039004 21 1 -0.000028370 0.000021824 0.000004006 22 8 0.000027693 0.000063755 -0.000019756 23 8 0.000085825 0.000071749 -0.000061969 ------------------------------------------------------------------- Cartesian Forces: Max 0.017164932 RMS 0.004343595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012233201 RMS 0.001493566 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.05D-06 DEPred=-1.57D-06 R= 3.21D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 4.0363D+00 1.0144D-01 Trust test= 3.21D+00 RLast= 3.38D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00471 0.00878 0.01549 0.01597 Eigenvalues --- 0.01766 0.02016 0.02200 0.02246 0.02733 Eigenvalues --- 0.02978 0.03354 0.03447 0.03656 0.03773 Eigenvalues --- 0.04094 0.04430 0.05032 0.05482 0.05722 Eigenvalues --- 0.06349 0.06946 0.07303 0.07869 0.07998 Eigenvalues --- 0.08340 0.08986 0.11599 0.12780 0.13391 Eigenvalues --- 0.14632 0.14800 0.15883 0.16002 0.16263 Eigenvalues --- 0.17179 0.19232 0.20272 0.26654 0.28975 Eigenvalues --- 0.30951 0.31439 0.31692 0.31917 0.32605 Eigenvalues --- 0.33717 0.33719 0.33799 0.34551 0.35042 Eigenvalues --- 0.35085 0.35500 0.38148 0.40612 0.44572 Eigenvalues --- 0.46299 0.47468 0.49136 0.58771 0.76699 Eigenvalues --- 0.871251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.39717407D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83456 -1.12881 -0.16094 0.66319 -0.20801 Iteration 1 RMS(Cart)= 0.00163239 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10221 0.00005 0.00027 -0.00001 0.00026 2.10246 R2 2.07554 -0.00003 -0.00019 0.00006 -0.00013 2.07541 R3 2.87402 0.00056 -0.00015 0.00021 0.00007 2.87408 R4 2.87164 0.00060 -0.00010 0.00022 0.00012 2.87177 R5 2.03543 0.00001 -0.00001 0.00004 0.00003 2.03545 R6 2.61432 -0.00096 -0.00020 0.00016 -0.00004 2.61428 R7 4.15740 0.01223 0.00000 0.00000 0.00000 4.15740 R8 2.03428 -0.00023 -0.00005 -0.00001 -0.00006 2.03423 R9 2.72142 0.00049 0.00029 0.00011 0.00040 2.72183 R10 5.14237 0.00452 0.00071 -0.00027 0.00044 5.14281 R11 5.63757 0.00083 -0.00581 -0.00101 -0.00682 5.63076 R12 2.03445 0.00000 0.00002 0.00002 0.00004 2.03449 R13 2.61175 -0.00074 -0.00027 0.00015 -0.00012 2.61163 R14 4.23025 0.01161 0.00000 0.00000 0.00000 4.23025 R15 2.03419 -0.00026 -0.00009 0.00005 -0.00003 2.03416 R16 5.17909 0.00406 0.00145 -0.00024 0.00121 5.18030 R17 5.39087 0.00178 -0.00071 -0.00011 -0.00082 5.39005 R18 5.66674 -0.00011 0.00287 0.00109 0.00395 5.67069 R19 2.82123 -0.00019 0.00037 -0.00011 0.00027 2.82150 R20 2.83429 -0.00026 -0.00018 -0.00004 -0.00022 2.83407 R21 2.29259 -0.00007 0.00001 -0.00011 -0.00010 2.29249 R22 2.58890 -0.00114 -0.00004 -0.00028 -0.00032 2.58858 R23 2.06699 -0.00001 0.00012 -0.00014 -0.00001 2.06697 R24 2.81607 -0.00059 0.00029 -0.00008 0.00021 2.81627 R25 2.06535 -0.00001 0.00015 -0.00013 0.00001 2.06536 R26 2.83549 0.00009 -0.00007 -0.00002 -0.00009 2.83540 R27 2.29292 0.00007 -0.00010 0.00017 0.00007 2.29299 R28 2.52019 -0.00007 -0.00011 0.00016 0.00005 2.52024 R29 2.06480 0.00001 0.00007 0.00001 0.00008 2.06487 R30 2.06483 0.00001 0.00002 0.00003 0.00005 2.06488 A1 1.84308 0.00012 -0.00007 0.00008 0.00001 1.84309 A2 1.91540 -0.00053 -0.00021 0.00003 -0.00018 1.91522 A3 1.91651 -0.00053 -0.00042 0.00006 -0.00035 1.91616 A4 2.02271 0.00006 0.00026 -0.00009 0.00017 2.02288 A5 2.02184 0.00006 0.00034 -0.00004 0.00030 2.02214 A6 1.74327 0.00075 0.00004 -0.00003 0.00001 1.74328 A7 2.13624 0.00017 -0.00007 -0.00011 -0.00019 2.13606 A8 1.88785 -0.00077 -0.00005 0.00007 0.00003 1.88787 A9 2.21982 0.00055 0.00013 0.00004 0.00017 2.21999 A10 2.21218 -0.00075 0.00055 0.00005 0.00059 2.21278 A11 1.89747 0.00068 0.00001 -0.00003 -0.00002 1.89745 A12 0.93369 0.00317 -0.00025 0.00010 -0.00015 0.93354 A13 2.16995 0.00019 -0.00075 -0.00003 -0.00078 2.16917 A14 2.05441 -0.00147 -0.00150 -0.00011 -0.00161 2.05280 A15 1.56712 -0.00010 0.00028 -0.00013 0.00015 1.56726 A16 1.25662 0.00120 0.00144 0.00009 0.00153 1.25816 A17 2.13727 0.00013 -0.00015 0.00003 -0.00012 2.13715 A18 1.89065 -0.00061 -0.00003 0.00003 0.00000 1.89065 A19 2.22296 0.00045 0.00022 0.00000 0.00022 2.22318 A20 1.89713 0.00026 -0.00011 0.00006 -0.00005 1.89708 A21 2.17006 0.00013 -0.00109 -0.00010 -0.00119 2.16887 A22 1.54880 -0.00019 -0.00034 0.00006 -0.00028 1.54852 A23 1.82351 -0.00009 -0.00026 0.00013 -0.00013 1.82338 A24 2.21207 -0.00026 0.00129 0.00012 0.00141 2.21347 A25 0.94941 0.00309 -0.00049 0.00009 -0.00041 0.94900 A26 1.30124 0.00249 -0.00053 0.00002 -0.00051 1.30073 A27 2.05563 -0.00121 0.00194 0.00061 0.00255 2.05817 A28 1.58868 0.00055 0.00139 0.00021 0.00161 1.59029 A29 1.47258 -0.00041 -0.00249 -0.00073 -0.00321 1.46937 A30 1.66144 0.00001 0.00131 0.00058 0.00189 1.66333 A31 2.03497 -0.00024 0.00001 -0.00003 -0.00001 2.03495 A32 2.13466 0.00014 -0.00030 0.00000 -0.00030 2.13437 A33 2.11341 0.00010 0.00028 0.00003 0.00031 2.11372 A34 1.37760 -0.00023 -0.00122 -0.00019 -0.00140 1.37620 A35 1.58818 -0.00008 -0.00001 0.00015 0.00014 1.58832 A36 2.01028 0.00015 0.00118 0.00009 0.00127 2.01154 A37 2.11666 0.00025 -0.00005 0.00004 -0.00001 2.11665 A38 2.00192 -0.00009 -0.00035 0.00025 -0.00010 2.00181 A39 2.12351 -0.00009 0.00037 -0.00029 0.00008 2.12359 A40 1.57906 0.00037 0.00007 -0.00007 0.00000 1.57906 A41 1.99702 0.00004 0.00085 0.00029 0.00114 1.99816 A42 2.12043 0.00039 -0.00009 0.00007 -0.00002 2.12042 A43 2.12591 -0.00009 0.00061 -0.00042 0.00019 2.12610 A44 2.00364 -0.00024 -0.00060 0.00030 -0.00030 2.00333 A45 1.60555 -0.00027 -0.00212 -0.00071 -0.00283 1.60272 A46 1.87986 -0.00026 0.00166 0.00071 0.00237 1.88223 A47 1.59395 0.00093 0.00058 -0.00010 0.00048 1.59443 A48 1.47301 -0.00035 -0.00243 -0.00075 -0.00318 1.46983 A49 1.65791 -0.00020 0.00203 0.00078 0.00282 1.66073 A50 2.03460 -0.00043 -0.00005 -0.00003 -0.00007 2.03453 A51 2.13666 0.00054 -0.00012 -0.00001 -0.00013 2.13652 A52 2.11175 -0.00011 0.00016 0.00004 0.00020 2.11195 A53 2.12926 0.00019 0.00012 -0.00007 0.00005 2.12931 A54 2.00345 -0.00007 0.00001 0.00009 0.00010 2.00355 A55 2.15046 -0.00012 -0.00013 -0.00002 -0.00015 2.15031 A56 2.12934 -0.00013 -0.00003 -0.00003 -0.00006 2.12928 A57 2.00335 0.00010 0.00012 0.00007 0.00019 2.00354 A58 2.15049 0.00004 -0.00008 -0.00005 -0.00013 2.15036 D1 -1.26267 0.00024 -0.00068 0.00020 -0.00048 -1.26315 D2 1.60087 0.00015 -0.00063 0.00021 -0.00042 1.60045 D3 0.82234 0.00003 -0.00075 0.00026 -0.00050 0.82184 D4 -2.59731 -0.00006 -0.00070 0.00027 -0.00043 -2.59774 D5 3.00746 0.00066 -0.00016 0.00013 -0.00003 3.00743 D6 -0.41219 0.00058 -0.00011 0.00015 0.00004 -0.41215 D7 1.28644 -0.00022 0.00098 -0.00005 0.00093 1.28737 D8 -1.60290 -0.00017 0.00079 -0.00026 0.00053 -1.60237 D9 -0.79881 -0.00001 0.00115 -0.00017 0.00099 -0.79782 D10 2.59503 0.00004 0.00096 -0.00038 0.00059 2.59562 D11 -2.98453 -0.00064 0.00061 -0.00001 0.00060 -2.98392 D12 0.40931 -0.00060 0.00042 -0.00022 0.00021 0.40952 D13 -2.95091 0.00105 -0.00257 -0.00025 -0.00283 -2.95373 D14 0.27897 -0.00038 -0.00022 -0.00004 -0.00026 0.27872 D15 1.59133 0.00064 0.00002 -0.00014 -0.00012 1.59121 D16 -0.10449 0.00086 -0.00257 -0.00026 -0.00283 -0.10732 D17 3.12539 -0.00057 -0.00021 -0.00005 -0.00026 3.12513 D18 -1.84544 0.00045 0.00003 -0.00015 -0.00013 -1.84556 D19 -1.17377 -0.00269 0.00172 -0.00002 0.00171 -1.17206 D20 1.86653 -0.00104 -0.00093 -0.00026 -0.00119 1.86534 D21 -0.06571 0.00032 0.00067 0.00005 0.00073 -0.06499 D22 -0.00563 -0.00011 0.00048 -0.00009 0.00039 -0.00523 D23 3.04620 0.00146 0.00158 0.00080 0.00237 3.04858 D24 0.89363 0.00311 -0.00018 0.00002 -0.00016 0.89346 D25 1.36078 0.00258 -0.00019 -0.00002 -0.00021 1.36058 D26 -3.06156 -0.00144 0.00269 0.00011 0.00280 -3.05876 D27 -0.00973 0.00014 0.00378 0.00100 0.00478 -0.00495 D28 -2.16231 0.00178 0.00203 0.00022 0.00224 -2.16006 D29 -1.69515 0.00126 0.00202 0.00018 0.00220 -1.69295 D30 -0.89572 -0.00334 0.00063 -0.00015 0.00048 -0.89524 D31 2.15611 -0.00176 0.00172 0.00074 0.00246 2.15857 D32 0.00353 -0.00012 -0.00003 -0.00004 -0.00007 0.00346 D33 0.47069 -0.00064 -0.00004 -0.00008 -0.00012 0.47057 D34 2.16738 0.00002 0.00012 0.00002 0.00014 2.16752 D35 -1.99150 0.00031 0.00019 0.00005 0.00024 -1.99125 D36 0.20836 0.00022 0.00105 -0.00017 0.00088 0.20924 D37 0.12751 -0.00054 -0.00137 -0.00011 -0.00148 0.12603 D38 2.25182 -0.00024 -0.00129 -0.00009 -0.00138 2.25044 D39 -1.83151 -0.00034 -0.00044 -0.00031 -0.00074 -1.83226 D40 -2.13138 -0.00007 -0.00001 0.00006 0.00004 -2.13133 D41 -0.00707 0.00022 0.00006 0.00008 0.00014 -0.00692 D42 2.19279 0.00013 0.00092 -0.00013 0.00078 2.19357 D43 0.10618 -0.00033 -0.00100 -0.00008 -0.00108 0.10510 D44 -1.92932 -0.00004 -0.00094 -0.00005 -0.00100 -1.93032 D45 2.24549 -0.00012 -0.00103 -0.00001 -0.00104 2.24445 D46 -0.27054 0.00054 -0.00054 0.00018 -0.00036 -0.27089 D47 2.96356 -0.00111 -0.00151 -0.00072 -0.00223 2.96133 D48 -1.56703 -0.00068 0.00010 0.00011 0.00020 -1.56682 D49 -2.02268 -0.00003 -0.00013 0.00005 -0.00007 -2.02275 D50 3.13924 0.00066 -0.00067 -0.00005 -0.00071 3.13852 D51 0.09015 -0.00099 -0.00164 -0.00094 -0.00258 0.08756 D52 1.84275 -0.00057 -0.00003 -0.00012 -0.00016 1.84259 D53 1.38709 0.00008 -0.00026 -0.00018 -0.00043 1.38666 D54 -0.00702 0.00022 0.00006 0.00008 0.00014 -0.00687 D55 -2.19975 0.00010 -0.00096 0.00051 -0.00045 -2.20020 D56 1.98636 -0.00036 0.00036 0.00008 0.00044 1.98680 D57 -0.20636 -0.00048 -0.00066 0.00051 -0.00016 -0.20652 D58 -2.25431 0.00067 0.00082 -0.00007 0.00075 -2.25356 D59 1.83615 0.00055 -0.00021 0.00036 0.00015 1.83630 D60 0.97851 0.00023 0.00084 0.00037 0.00122 0.97973 D61 3.13406 -0.00007 0.00057 0.00031 0.00088 3.13494 D62 2.82493 0.00100 0.00068 0.00041 0.00109 2.82602 D63 -1.30271 0.00070 0.00041 0.00035 0.00076 -1.30195 D64 -0.04064 0.00015 0.00036 0.00003 0.00039 -0.04025 D65 -1.51317 0.00045 0.00113 -0.00002 0.00111 -1.51206 D66 1.92776 0.00022 0.00116 0.00004 0.00120 1.92896 D67 1.42926 -0.00002 -0.00173 -0.00068 -0.00240 1.42686 D68 -0.04327 0.00028 -0.00096 -0.00073 -0.00169 -0.04495 D69 -2.88552 0.00004 -0.00093 -0.00066 -0.00159 -2.88712 D70 -1.73014 -0.00022 -0.00206 -0.00080 -0.00286 -1.73300 D71 3.08052 0.00008 -0.00129 -0.00085 -0.00214 3.07838 D72 0.23826 -0.00015 -0.00125 -0.00079 -0.00204 0.23621 D73 1.57641 0.00025 0.00173 0.00094 0.00266 1.57907 D74 -1.56883 0.00015 0.00129 0.00068 0.00197 -1.56686 D75 0.03485 -0.00019 0.00141 0.00106 0.00247 0.03733 D76 -3.11039 -0.00028 0.00098 0.00080 0.00179 -3.10861 D77 -3.08916 0.00000 0.00174 0.00118 0.00293 -3.08623 D78 0.04878 -0.00009 0.00131 0.00093 0.00224 0.05102 D79 0.00371 -0.00012 -0.00003 -0.00004 -0.00008 0.00364 D80 -1.34140 0.00037 0.00082 -0.00004 0.00078 -1.34062 D81 2.08848 0.00016 0.00127 0.00011 0.00139 2.08986 D82 1.35873 -0.00047 -0.00147 -0.00018 -0.00164 1.35708 D83 0.01361 0.00002 -0.00061 -0.00018 -0.00079 0.01283 D84 -2.83970 -0.00018 -0.00016 -0.00002 -0.00018 -2.83988 D85 -2.10308 -0.00021 -0.00163 -0.00015 -0.00177 -2.10486 D86 2.83499 0.00028 -0.00077 -0.00015 -0.00092 2.83407 D87 -0.01832 0.00007 -0.00032 0.00001 -0.00031 -0.01863 D88 1.49779 -0.00032 -0.00070 -0.00010 -0.00080 1.49699 D89 0.02476 -0.00041 0.00173 0.00079 0.00252 0.02728 D90 -3.09652 0.00009 0.00208 0.00076 0.00285 -3.09367 D91 -1.91321 -0.00012 -0.00094 -0.00036 -0.00129 -1.91450 D92 2.89695 -0.00020 0.00149 0.00053 0.00202 2.89897 D93 -0.22433 0.00030 0.00184 0.00051 0.00235 -0.22198 D94 -1.23906 -0.00049 -0.00101 -0.00004 -0.00105 -1.24012 D95 1.90785 -0.00048 -0.00050 -0.00010 -0.00060 1.90725 D96 -1.58139 -0.00040 -0.00073 0.00002 -0.00070 -1.58209 D97 1.56553 -0.00040 -0.00022 -0.00004 -0.00025 1.56527 D98 -0.03366 0.00051 -0.00129 -0.00046 -0.00175 -0.03541 D99 3.11326 0.00052 -0.00078 -0.00052 -0.00130 3.11196 D100 3.08793 0.00003 -0.00164 -0.00044 -0.00208 3.08585 D101 -0.04834 0.00004 -0.00113 -0.00050 -0.00163 -0.04997 D102 0.00335 -0.00022 -0.00027 -0.00046 -0.00073 0.00262 D103 -3.13428 -0.00011 0.00020 -0.00019 0.00001 -3.13426 D104 3.13917 -0.00023 -0.00083 -0.00040 -0.00122 3.13795 D105 0.00154 -0.00012 -0.00036 -0.00012 -0.00048 0.00106 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009774 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy=-8.362137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004883 0.004750 -0.047894 2 1 0 -0.050105 0.020036 1.063218 3 1 0 1.075933 0.011588 -0.290739 4 6 0 -0.790695 -1.174841 -0.585256 5 1 0 -0.449767 -2.192115 -0.489859 6 6 0 -2.081375 -0.745523 -0.837606 7 1 0 -2.932284 -1.362811 -1.069311 8 6 0 -0.811663 1.152023 -0.619229 9 1 0 -0.480807 2.175503 -0.573382 10 6 0 -2.092840 0.694544 -0.862661 11 1 0 -2.952337 1.289420 -1.119735 12 6 0 -1.016946 -1.550997 -3.344059 13 6 0 -0.003617 -0.749947 -2.595226 14 6 0 -0.006014 0.619180 -2.638664 15 6 0 -1.027662 1.371458 -3.420539 16 6 0 -2.070141 0.553567 -4.124509 17 6 0 -2.064172 -0.779644 -4.090721 18 1 0 0.877680 -1.312833 -2.274506 19 1 0 0.865440 1.206712 -2.338831 20 1 0 -2.821158 1.135084 -4.664668 21 1 0 -2.809250 -1.394536 -4.601339 22 8 0 -1.016713 2.581478 -3.510370 23 8 0 -0.993471 -2.763607 -3.370811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112576 0.000000 3 H 1.098258 1.761032 0.000000 4 C 1.520900 2.166488 2.231290 0.000000 5 H 2.286538 2.732286 2.687697 1.077116 0.000000 6 C 2.353513 2.885354 3.292548 1.383419 2.208099 7 H 3.397126 3.842772 4.308242 2.203643 2.680746 8 C 1.519673 2.166101 2.229690 2.327207 3.366150 9 H 2.285651 2.740438 2.680645 3.364666 4.368527 10 C 2.353742 2.887341 3.291602 2.295023 3.342374 11 H 3.397701 3.847021 4.306629 3.321287 4.333669 12 C 3.785392 4.777763 4.018032 2.793507 2.979796 13 C 2.656792 3.738883 2.656318 2.200002 2.590650 14 C 2.662655 3.750313 2.655660 2.837379 3.566182 15 C 3.782694 4.783935 4.008741 3.818196 4.649936 16 C 4.607138 5.592648 4.988920 4.141339 4.834776 17 C 4.608765 5.590979 4.992612 3.750495 4.191370 18 H 2.730495 3.711836 2.393476 2.378252 2.391698 19 H 2.726475 3.717575 2.380612 3.389632 4.086624 20 H 5.529807 6.459934 5.964966 5.108829 5.841470 21 H 5.532740 6.457639 5.971022 4.500195 4.807032 22 O 4.435305 5.330387 4.620555 4.766268 5.677332 23 O 4.438726 5.319701 4.633679 3.213194 2.986989 6 7 8 9 10 6 C 0.000000 7 H 1.076466 0.000000 8 C 2.293586 3.320240 0.000000 9 H 3.341261 4.333053 1.076605 0.000000 10 C 1.440330 2.231609 1.382013 2.208070 0.000000 11 H 2.231405 2.652786 2.202696 2.681811 1.076430 12 C 2.839738 2.979667 3.843587 4.674495 3.515300 13 C 2.721457 3.358736 2.859194 3.588011 3.074603 14 C 3.068117 3.867067 2.238550 2.629251 2.741296 15 C 3.501923 4.078246 2.818181 3.008628 2.852290 16 C 3.534331 3.708103 3.772122 4.215112 3.264972 17 C 3.253340 3.197284 4.165498 4.859179 3.548862 18 H 3.338043 3.996351 3.416041 4.111910 3.853162 19 H 3.840393 4.757819 2.402644 2.422344 3.345566 20 H 4.327859 4.379317 4.517071 4.826835 3.896123 21 H 3.888022 3.534313 5.131522 5.864407 4.342259 22 O 4.398421 5.018525 3.231730 3.012957 3.424753 23 O 3.416626 3.319357 4.789198 5.699408 4.411149 11 12 13 14 15 11 H 0.000000 12 C 4.094060 0.000000 13 C 3.876989 1.493073 0.000000 14 C 3.381891 2.495843 1.369818 0.000000 15 C 3.000801 2.923475 2.496031 1.490307 0.000000 16 C 3.216896 2.479417 2.882426 2.544142 1.500428 17 C 3.727818 1.499724 2.546227 2.881179 2.480069 18 H 4.772238 2.188669 1.093795 2.155505 3.485562 19 H 4.008548 3.486950 2.156273 1.092944 2.186565 20 H 3.550715 3.494885 3.971708 3.506548 2.195531 21 H 4.398371 2.194900 3.508783 3.970551 3.495579 22 O 3.336344 4.135820 3.600312 2.373183 1.213399 23 O 5.033044 1.213132 2.374062 3.599216 4.135506 16 17 18 19 20 16 C 0.000000 17 C 1.333653 0.000000 18 H 3.949128 3.498203 0.000000 19 H 3.497553 3.949349 2.520396 0.000000 20 H 1.092685 2.137435 5.038509 4.359547 0.000000 21 H 2.137464 1.092686 4.360536 5.038728 2.530441 22 O 2.366284 3.568069 4.503526 2.608636 2.584662 23 O 3.568042 2.366596 2.609183 4.503772 4.496031 21 22 23 21 H 0.000000 22 O 4.495786 0.000000 23 O 2.585654 5.346957 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422197 0.070555 0.529022 2 1 0 3.491035 0.115001 0.223348 3 1 0 2.429091 0.064020 1.627238 4 6 0 1.653601 1.209075 -0.123796 5 1 0 1.766840 2.234244 0.186660 6 6 0 1.139760 0.750448 -1.323578 7 1 0 0.687226 1.343459 -2.099676 8 6 0 1.745656 -1.116275 -0.136661 9 1 0 1.922307 -2.131500 0.175095 10 6 0 1.193155 -0.688881 -1.329153 11 1 0 0.781647 -1.307633 -2.107939 12 6 0 -1.101302 1.431826 0.281872 13 6 0 -0.098862 0.685496 1.098801 14 6 0 -0.065246 -0.683889 1.106233 15 6 0 -1.015024 -1.490368 0.288598 16 6 0 -1.981383 -0.725152 -0.566901 17 6 0 -2.021570 0.607894 -0.568666 18 1 0 0.381260 1.276042 1.884374 19 1 0 0.456529 -1.243229 1.886884 20 1 0 -2.644332 -1.344588 -1.175800 21 1 0 -2.721208 1.184684 -1.178406 22 8 0 -1.032375 -2.703248 0.319565 23 8 0 -1.189662 2.641388 0.310885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0625534 1.0400467 0.6802590 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5253744554 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 0.000035 0.000606 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439613036282E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0011 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 0.000016696 0.000009915 0.000022202 2 1 -0.000011308 -0.000002500 -0.000002768 3 1 -0.000019732 -0.000000457 -0.000013545 4 6 -0.006740648 -0.003635539 0.017173996 5 1 0.000002550 0.000006370 0.000013760 6 6 -0.000056019 -0.000009141 0.000032674 7 1 -0.000019422 0.000034973 0.000006393 8 6 -0.006223498 0.004116409 0.015631072 9 1 -0.000003458 -0.000007944 -0.000020488 10 6 0.000153252 -0.000029206 -0.000158514 11 1 -0.000042822 -0.000006212 0.000062246 12 6 0.000009470 -0.000001980 0.000016079 13 6 0.006702617 0.003493097 -0.017178158 14 6 0.006169260 -0.003931593 -0.015541669 15 6 -0.000026468 -0.000010024 0.000013522 16 6 0.000027786 0.000026037 -0.000030243 17 6 -0.000014732 -0.000013001 0.000052798 18 1 0.000010138 0.000035031 0.000001433 19 1 0.000024478 -0.000048483 -0.000018362 20 1 0.000005163 -0.000019925 -0.000008968 21 1 -0.000017135 0.000020152 0.000015085 22 8 0.000003551 -0.000016897 -0.000004398 23 8 0.000050281 -0.000009082 -0.000064148 ------------------------------------------------------------------- Cartesian Forces: Max 0.017178158 RMS 0.004342187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012231450 RMS 0.001494069 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.98D-06 DEPred=-8.36D-07 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 4.0363D+00 5.6692D-02 Trust test= 2.37D+00 RLast= 1.89D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00203 0.00473 0.00777 0.01433 0.01566 Eigenvalues --- 0.01710 0.01980 0.02077 0.02257 0.02626 Eigenvalues --- 0.02794 0.03311 0.03417 0.03525 0.03701 Eigenvalues --- 0.04096 0.04349 0.05094 0.05332 0.05730 Eigenvalues --- 0.06329 0.06640 0.07459 0.07788 0.07990 Eigenvalues --- 0.08383 0.08990 0.11526 0.12631 0.13396 Eigenvalues --- 0.14627 0.14805 0.15865 0.16002 0.16067 Eigenvalues --- 0.17016 0.19273 0.20289 0.26634 0.28960 Eigenvalues --- 0.30933 0.31445 0.31732 0.31876 0.33174 Eigenvalues --- 0.33717 0.33719 0.33786 0.34537 0.35008 Eigenvalues --- 0.35089 0.35674 0.38151 0.40313 0.44565 Eigenvalues --- 0.46209 0.47791 0.49592 0.58948 0.77034 Eigenvalues --- 0.871191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.37375932D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56054 -0.63353 -0.16311 0.35269 -0.11660 Iteration 1 RMS(Cart)= 0.00061450 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10246 0.00000 0.00013 -0.00008 0.00005 2.10252 R2 2.07541 -0.00002 -0.00010 -0.00001 -0.00011 2.07530 R3 2.87408 0.00054 0.00009 -0.00005 0.00004 2.87412 R4 2.87177 0.00057 0.00005 -0.00008 -0.00003 2.87174 R5 2.03545 0.00000 0.00001 -0.00002 -0.00001 2.03545 R6 2.61428 -0.00099 -0.00001 -0.00004 -0.00005 2.61424 R7 4.15740 0.01223 0.00000 0.00000 0.00000 4.15740 R8 2.03423 -0.00022 -0.00003 -0.00001 -0.00004 2.03418 R9 2.72183 0.00043 0.00017 -0.00010 0.00007 2.72190 R10 5.14281 0.00449 0.00042 -0.00007 0.00034 5.14315 R11 5.63076 0.00085 -0.00092 -0.00019 -0.00111 5.62964 R12 2.03449 -0.00001 0.00000 -0.00003 -0.00002 2.03447 R13 2.61163 -0.00075 -0.00008 -0.00004 -0.00012 2.61151 R14 4.23025 0.01163 0.00000 0.00000 0.00000 4.23025 R15 2.03416 -0.00026 0.00003 0.00001 0.00004 2.03420 R16 5.18030 0.00405 0.00003 -0.00013 -0.00011 5.18019 R17 5.39005 0.00182 -0.00047 -0.00015 -0.00062 5.38942 R18 5.67069 -0.00014 0.00149 0.00045 0.00195 5.67264 R19 2.82150 -0.00023 0.00007 -0.00005 0.00001 2.82151 R20 2.83407 -0.00020 -0.00013 0.00003 -0.00010 2.83397 R21 2.29249 0.00001 -0.00004 0.00005 0.00001 2.29250 R22 2.58858 -0.00102 -0.00005 0.00024 0.00019 2.58877 R23 2.06697 -0.00001 -0.00004 0.00001 -0.00003 2.06694 R24 2.81627 -0.00065 0.00007 -0.00006 0.00001 2.81628 R25 2.06536 -0.00001 -0.00004 0.00001 -0.00003 2.06533 R26 2.83540 0.00011 -0.00008 0.00000 -0.00009 2.83531 R27 2.29299 -0.00002 0.00005 -0.00008 -0.00003 2.29296 R28 2.52024 -0.00007 0.00016 -0.00018 -0.00002 2.52021 R29 2.06487 -0.00001 0.00004 -0.00005 -0.00001 2.06486 R30 2.06488 -0.00001 0.00003 -0.00004 -0.00001 2.06487 A1 1.84309 0.00012 0.00011 0.00008 0.00019 1.84328 A2 1.91522 -0.00053 -0.00016 0.00004 -0.00012 1.91510 A3 1.91616 -0.00052 -0.00015 0.00003 -0.00013 1.91603 A4 2.02288 0.00005 0.00006 -0.00009 -0.00003 2.02286 A5 2.02214 0.00005 0.00010 -0.00008 0.00002 2.02215 A6 1.74328 0.00076 0.00001 0.00003 0.00003 1.74331 A7 2.13606 0.00018 -0.00015 -0.00003 -0.00017 2.13588 A8 1.88787 -0.00078 0.00002 -0.00001 0.00001 1.88788 A9 2.21999 0.00055 0.00008 0.00001 0.00009 2.22008 A10 2.21278 -0.00076 0.00045 -0.00011 0.00034 2.21312 A11 1.89745 0.00069 -0.00010 -0.00001 -0.00011 1.89734 A12 0.93354 0.00317 -0.00014 0.00003 -0.00011 0.93343 A13 2.16917 0.00020 -0.00043 0.00012 -0.00030 2.16887 A14 2.05280 -0.00148 -0.00023 -0.00005 -0.00027 2.05252 A15 1.56726 -0.00008 -0.00020 0.00005 -0.00015 1.56711 A16 1.25816 0.00120 0.00025 0.00003 0.00028 1.25843 A17 2.13715 0.00015 0.00001 0.00006 0.00007 2.13722 A18 1.89065 -0.00063 -0.00002 -0.00004 -0.00006 1.89059 A19 2.22318 0.00045 0.00010 -0.00002 0.00008 2.22326 A20 1.89708 0.00027 0.00009 0.00004 0.00013 1.89720 A21 2.16887 0.00018 -0.00059 0.00010 -0.00050 2.16837 A22 1.54852 -0.00018 0.00016 0.00002 0.00018 1.54869 A23 1.82338 -0.00009 0.00016 -0.00005 0.00011 1.82349 A24 2.21347 -0.00032 0.00061 -0.00010 0.00051 2.21398 A25 0.94900 0.00310 -0.00001 0.00005 0.00003 0.94904 A26 1.30073 0.00249 0.00002 0.00009 0.00011 1.30084 A27 2.05817 -0.00126 0.00105 0.00029 0.00134 2.05951 A28 1.59029 0.00053 0.00034 0.00002 0.00035 1.59064 A29 1.46937 -0.00040 -0.00093 -0.00056 -0.00149 1.46787 A30 1.66333 0.00000 0.00092 0.00059 0.00151 1.66484 A31 2.03495 -0.00025 -0.00001 -0.00005 -0.00006 2.03490 A32 2.13437 0.00016 -0.00014 0.00007 -0.00007 2.13430 A33 2.11372 0.00008 0.00014 -0.00003 0.00011 2.11383 A34 1.37620 -0.00020 -0.00028 -0.00001 -0.00029 1.37591 A35 1.58832 -0.00009 0.00006 -0.00007 -0.00001 1.58830 A36 2.01154 0.00013 0.00053 0.00008 0.00061 2.01215 A37 2.11665 0.00025 0.00000 -0.00002 -0.00002 2.11663 A38 2.00181 -0.00009 0.00008 0.00011 0.00020 2.00201 A39 2.12359 -0.00009 -0.00018 -0.00009 -0.00027 2.12332 A40 1.57906 0.00035 -0.00002 0.00001 -0.00001 1.57905 A41 1.99816 0.00003 0.00054 0.00011 0.00065 1.99881 A42 2.12042 0.00038 0.00001 -0.00005 -0.00004 2.12038 A43 2.12610 -0.00010 -0.00015 -0.00015 -0.00030 2.12580 A44 2.00333 -0.00022 0.00006 0.00017 0.00023 2.00356 A45 1.60272 -0.00027 -0.00042 -0.00029 -0.00071 1.60201 A46 1.88223 -0.00026 0.00049 0.00012 0.00061 1.88284 A47 1.59443 0.00092 0.00008 -0.00003 0.00005 1.59448 A48 1.46983 -0.00034 -0.00049 -0.00019 -0.00068 1.46915 A49 1.66073 -0.00021 0.00063 0.00003 0.00066 1.66139 A50 2.03453 -0.00042 -0.00002 0.00000 -0.00002 2.03450 A51 2.13652 0.00054 -0.00007 0.00003 -0.00005 2.13648 A52 2.11195 -0.00013 0.00009 -0.00002 0.00007 2.11201 A53 2.12931 0.00019 0.00001 0.00003 0.00003 2.12935 A54 2.00355 -0.00007 0.00013 0.00003 0.00017 2.00372 A55 2.15031 -0.00011 -0.00014 -0.00006 -0.00020 2.15011 A56 2.12928 -0.00013 -0.00001 0.00006 0.00005 2.12932 A57 2.00354 0.00008 0.00017 0.00002 0.00019 2.00373 A58 2.15036 0.00004 -0.00016 -0.00008 -0.00024 2.15012 D1 -1.26315 0.00025 -0.00015 0.00016 0.00001 -1.26314 D2 1.60045 0.00016 -0.00031 0.00007 -0.00023 1.60022 D3 0.82184 0.00004 -0.00008 0.00024 0.00015 0.82199 D4 -2.59774 -0.00006 -0.00024 0.00015 -0.00009 -2.59783 D5 3.00743 0.00066 0.00008 0.00011 0.00018 3.00761 D6 -0.41215 0.00057 -0.00008 0.00002 -0.00006 -0.41221 D7 1.28737 -0.00023 0.00053 -0.00008 0.00046 1.28783 D8 -1.60237 -0.00018 0.00016 -0.00006 0.00010 -1.60227 D9 -0.79782 -0.00002 0.00044 -0.00014 0.00030 -0.79753 D10 2.59562 0.00003 0.00006 -0.00012 -0.00006 2.59556 D11 -2.98392 -0.00065 0.00030 -0.00001 0.00030 -2.98363 D12 0.40952 -0.00060 -0.00007 0.00001 -0.00006 0.40946 D13 -2.95373 0.00107 -0.00077 0.00005 -0.00072 -2.95446 D14 0.27872 -0.00038 0.00018 -0.00005 0.00013 0.27884 D15 1.59121 0.00066 -0.00008 0.00003 -0.00005 1.59116 D16 -0.10732 0.00088 -0.00099 -0.00005 -0.00104 -0.10836 D17 3.12513 -0.00057 -0.00004 -0.00016 -0.00019 3.12494 D18 -1.84556 0.00047 -0.00030 -0.00007 -0.00037 -1.84593 D19 -1.17206 -0.00269 0.00062 -0.00001 0.00061 -1.17145 D20 1.86534 -0.00102 -0.00045 0.00010 -0.00034 1.86500 D21 -0.06499 0.00031 0.00041 -0.00003 0.00038 -0.06461 D22 -0.00523 -0.00011 -0.00022 0.00006 -0.00016 -0.00540 D23 3.04858 0.00145 0.00103 0.00053 0.00156 3.05014 D24 0.89346 0.00312 -0.00019 0.00011 -0.00009 0.89338 D25 1.36058 0.00259 -0.00014 0.00015 0.00001 1.36059 D26 -3.05876 -0.00145 0.00064 -0.00003 0.00062 -3.05815 D27 -0.00495 0.00010 0.00190 0.00044 0.00234 -0.00261 D28 -2.16006 0.00178 0.00067 0.00002 0.00069 -2.15937 D29 -1.69295 0.00125 0.00073 0.00006 0.00079 -1.69216 D30 -0.89524 -0.00335 -0.00001 0.00001 0.00000 -0.89524 D31 2.15857 -0.00179 0.00124 0.00048 0.00172 2.16029 D32 0.00346 -0.00012 0.00002 0.00006 0.00007 0.00353 D33 0.47057 -0.00065 0.00007 0.00010 0.00018 0.47075 D34 2.16752 0.00002 -0.00013 -0.00005 -0.00018 2.16734 D35 -1.99125 0.00032 -0.00011 -0.00005 -0.00016 -1.99142 D36 0.20924 0.00021 -0.00009 -0.00017 -0.00026 0.20898 D37 0.12603 -0.00052 -0.00080 0.00005 -0.00074 0.12528 D38 2.25044 -0.00023 -0.00078 0.00005 -0.00073 2.24971 D39 -1.83226 -0.00033 -0.00076 -0.00007 -0.00082 -1.83308 D40 -2.13133 -0.00007 -0.00005 -0.00011 -0.00016 -2.13149 D41 -0.00692 0.00022 -0.00003 -0.00011 -0.00014 -0.00707 D42 2.19357 0.00012 -0.00001 -0.00023 -0.00024 2.19333 D43 0.10510 -0.00032 -0.00064 0.00005 -0.00059 0.10451 D44 -1.93032 -0.00003 -0.00062 0.00008 -0.00054 -1.93086 D45 2.24445 -0.00009 -0.00066 0.00017 -0.00049 2.24396 D46 -0.27089 0.00054 0.00018 -0.00004 0.00013 -0.27076 D47 2.96133 -0.00110 -0.00104 -0.00054 -0.00158 2.95975 D48 -1.56682 -0.00071 0.00005 -0.00006 -0.00001 -1.56684 D49 -2.02275 -0.00004 0.00002 0.00000 0.00001 -2.02274 D50 3.13852 0.00067 -0.00021 -0.00004 -0.00024 3.13828 D51 0.08756 -0.00098 -0.00142 -0.00054 -0.00196 0.08561 D52 1.84259 -0.00058 -0.00033 -0.00005 -0.00039 1.84220 D53 1.38666 0.00009 -0.00037 0.00000 -0.00036 1.38630 D54 -0.00687 0.00022 -0.00003 -0.00011 -0.00014 -0.00702 D55 -2.20020 0.00013 -0.00003 0.00002 -0.00001 -2.20021 D56 1.98680 -0.00036 -0.00004 -0.00009 -0.00013 1.98667 D57 -0.20652 -0.00046 -0.00004 0.00004 0.00001 -0.20651 D58 -2.25356 0.00062 0.00016 -0.00035 -0.00020 -2.25376 D59 1.83630 0.00052 0.00016 -0.00022 -0.00006 1.83624 D60 0.97973 0.00023 0.00003 -0.00004 -0.00001 0.97972 D61 3.13494 -0.00008 0.00008 -0.00016 -0.00008 3.13486 D62 2.82602 0.00101 0.00010 0.00002 0.00012 2.82614 D63 -1.30195 0.00070 0.00014 -0.00009 0.00006 -1.30190 D64 -0.04025 0.00014 0.00024 -0.00002 0.00022 -0.04003 D65 -1.51206 0.00045 0.00035 0.00007 0.00042 -1.51164 D66 1.92896 0.00020 0.00071 0.00006 0.00076 1.92972 D67 1.42686 -0.00002 -0.00063 -0.00064 -0.00127 1.42559 D68 -0.04495 0.00028 -0.00053 -0.00055 -0.00107 -0.04602 D69 -2.88712 0.00003 -0.00016 -0.00056 -0.00073 -2.88784 D70 -1.73300 -0.00021 -0.00105 -0.00074 -0.00179 -1.73479 D71 3.07838 0.00009 -0.00094 -0.00065 -0.00159 3.07679 D72 0.23621 -0.00015 -0.00058 -0.00066 -0.00125 0.23497 D73 1.57907 0.00023 0.00082 0.00052 0.00134 1.58041 D74 -1.56686 0.00015 0.00040 0.00040 0.00080 -1.56606 D75 0.03733 -0.00019 0.00091 0.00078 0.00169 0.03901 D76 -3.10861 -0.00028 0.00049 0.00066 0.00115 -3.10746 D77 -3.08623 -0.00001 0.00132 0.00088 0.00220 -3.08403 D78 0.05102 -0.00009 0.00090 0.00076 0.00166 0.05268 D79 0.00364 -0.00012 0.00002 0.00006 0.00008 0.00371 D80 -1.34062 0.00035 0.00026 0.00005 0.00031 -1.34030 D81 2.08986 0.00013 0.00062 0.00014 0.00076 2.09062 D82 1.35708 -0.00044 -0.00027 0.00000 -0.00027 1.35681 D83 0.01283 0.00003 -0.00003 0.00000 -0.00003 0.01279 D84 -2.83988 -0.00019 0.00033 0.00008 0.00041 -2.83947 D85 -2.10486 -0.00018 -0.00061 0.00005 -0.00056 -2.10542 D86 2.83407 0.00029 -0.00037 0.00005 -0.00032 2.83375 D87 -0.01863 0.00008 -0.00001 0.00013 0.00012 -0.01851 D88 1.49699 -0.00031 -0.00024 0.00013 -0.00010 1.49689 D89 0.02728 -0.00041 0.00026 0.00036 0.00063 0.02790 D90 -3.09367 0.00008 0.00056 0.00015 0.00071 -3.09296 D91 -1.91450 -0.00010 -0.00061 0.00001 -0.00060 -1.91510 D92 2.89897 -0.00020 -0.00010 0.00023 0.00013 2.89910 D93 -0.22198 0.00029 0.00019 0.00003 0.00022 -0.22176 D94 -1.24012 -0.00049 0.00016 0.00001 0.00017 -1.23995 D95 1.90725 -0.00049 0.00024 -0.00019 0.00006 1.90731 D96 -1.58209 -0.00040 0.00026 0.00000 0.00026 -1.58184 D97 1.56527 -0.00040 0.00034 -0.00020 0.00014 1.56542 D98 -0.03541 0.00051 0.00011 -0.00014 -0.00002 -0.03543 D99 3.11196 0.00051 0.00020 -0.00034 -0.00014 3.11182 D100 3.08585 0.00004 -0.00018 0.00007 -0.00011 3.08574 D101 -0.04997 0.00004 -0.00009 -0.00013 -0.00022 -0.05019 D102 0.00262 -0.00021 -0.00071 -0.00044 -0.00115 0.00147 D103 -3.13426 -0.00012 -0.00025 -0.00031 -0.00056 -3.13483 D104 3.13795 -0.00021 -0.00080 -0.00022 -0.00102 3.13693 D105 0.00106 -0.00012 -0.00034 -0.00009 -0.00044 0.00063 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004171 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-3.138699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004539 0.004667 -0.047956 2 1 0 -0.050925 0.019917 1.063161 3 1 0 1.075594 0.011396 -0.290532 4 6 0 -0.791010 -1.174867 -0.585544 5 1 0 -0.450102 -2.192118 -0.489865 6 6 0 -2.081603 -0.745489 -0.838098 7 1 0 -2.932556 -1.362368 -1.070621 8 6 0 -0.811754 1.152035 -0.619419 9 1 0 -0.480749 2.175461 -0.573716 10 6 0 -2.092819 0.694614 -0.863206 11 1 0 -2.952864 1.289217 -1.119172 12 6 0 -1.016520 -1.551010 -3.343972 13 6 0 -0.003175 -0.749909 -2.595204 14 6 0 -0.005629 0.619317 -2.638696 15 6 0 -1.027344 1.371476 -3.420607 16 6 0 -2.070217 0.553503 -4.123801 17 6 0 -2.064574 -0.779681 -4.089393 18 1 0 0.878377 -1.312499 -2.274719 19 1 0 0.866097 1.206598 -2.339219 20 1 0 -2.821430 1.134770 -4.663941 21 1 0 -2.810393 -1.394395 -4.599132 22 8 0 -1.016021 2.581427 -3.511072 23 8 0 -0.992003 -2.763576 -3.371975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112605 0.000000 3 H 1.098202 1.761137 0.000000 4 C 1.520920 2.166440 2.231247 0.000000 5 H 2.286448 2.732093 2.687556 1.077112 0.000000 6 C 2.353518 2.885184 3.292507 1.383395 2.208121 7 H 3.397228 3.842855 4.308252 2.203787 2.681107 8 C 1.519658 2.166017 2.229643 2.327241 3.366145 9 H 2.285667 2.740526 2.680592 3.364684 4.368491 10 C 2.353629 2.887116 3.291441 2.294943 3.342323 11 H 3.397618 3.846421 4.306732 3.321156 4.333536 12 C 3.785025 4.777344 4.017655 2.793075 2.979560 13 C 2.656674 3.738789 2.656095 2.200002 2.590784 14 C 2.662674 3.750344 2.655651 2.837491 3.566398 15 C 3.782556 4.783752 4.008683 3.818024 4.649910 16 C 4.606338 5.591676 4.988382 4.140399 4.834118 17 C 4.607564 5.589540 4.991773 3.749013 4.190238 18 H 2.730749 3.712193 2.393447 2.378888 2.392549 19 H 2.727051 3.718243 2.381074 3.390096 4.087023 20 H 5.529065 6.458971 5.964518 5.107872 5.840744 21 H 5.531222 6.455735 5.970023 4.498332 4.805560 22 O 4.435585 5.330699 4.620800 4.766455 5.677560 23 O 4.439072 5.320140 4.633651 3.213813 2.987771 6 7 8 9 10 6 C 0.000000 7 H 1.076442 0.000000 8 C 2.293673 3.320182 0.000000 9 H 3.341344 4.332956 1.076593 0.000000 10 C 1.440366 2.231447 1.381952 2.208049 0.000000 11 H 2.231171 2.652107 2.202935 2.682219 1.076452 12 C 2.839485 2.979078 3.843380 4.674179 3.515032 13 C 2.721637 3.358680 2.859181 3.587795 3.074585 14 C 3.068309 3.866890 2.238550 2.628966 2.741240 15 C 3.501765 4.077521 2.818030 3.008313 2.851961 16 C 3.533180 3.706225 3.771295 4.214292 3.263726 17 C 3.251520 3.194668 4.164349 4.858122 3.547200 18 H 3.338692 3.996943 3.416210 4.111751 3.853424 19 H 3.840956 4.758013 2.403305 2.422744 3.346031 20 H 4.326638 4.377214 4.516332 4.826154 3.894894 21 H 3.885562 3.530771 5.130008 5.863027 4.340048 22 O 4.398707 5.018210 3.232112 3.013202 3.425018 23 O 3.417666 3.320446 4.789683 5.699624 4.411893 11 12 13 14 15 11 H 0.000000 12 C 4.094636 0.000000 13 C 3.877804 1.493079 0.000000 14 C 3.382885 2.495924 1.369919 0.000000 15 C 3.001832 2.923511 2.496094 1.490312 0.000000 16 C 3.216852 2.479392 2.882387 2.544090 1.500382 17 C 3.727145 1.499672 2.546144 2.881141 2.480040 18 H 4.773114 2.188796 1.093779 2.155426 3.485478 19 H 4.009962 3.486857 2.156172 1.092927 2.186711 20 H 3.550566 3.494772 3.971681 3.506572 2.195599 21 H 4.396839 2.194979 3.508784 3.970522 3.495458 22 O 3.338016 4.135814 3.600343 2.373143 1.213381 23 O 5.034404 1.213138 2.374028 3.599250 4.135490 16 17 18 19 20 16 C 0.000000 17 C 1.333640 0.000000 18 H 3.949086 3.498271 0.000000 19 H 3.497600 3.949334 2.519952 0.000000 20 H 1.092677 2.137302 5.038461 4.359742 0.000000 21 H 2.137313 1.092682 4.360806 5.038744 2.530019 22 O 2.366272 3.568048 4.503329 2.608786 2.584845 23 O 3.568025 2.366630 2.609199 4.503487 4.495897 21 22 23 21 H 0.000000 22 O 4.495643 0.000000 23 O 2.585946 5.346867 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422012 0.071655 0.528903 2 1 0 3.490779 0.116525 0.222938 3 1 0 2.428982 0.065352 1.627065 4 6 0 1.652862 1.209735 -0.124074 5 1 0 1.765911 2.234972 0.186216 6 6 0 1.139227 0.750716 -1.323767 7 1 0 0.685804 1.343018 -2.099855 8 6 0 1.745993 -1.115609 -0.136501 9 1 0 1.922886 -2.130684 0.175562 10 6 0 1.193204 -0.688628 -1.328937 11 1 0 0.783009 -1.307293 -2.108515 12 6 0 -1.101665 1.431445 0.281750 13 6 0 -0.099120 0.685540 1.098949 14 6 0 -0.065019 -0.683933 1.106478 15 6 0 -1.014397 -1.490755 0.288706 16 6 0 -1.980258 -0.725888 -0.567587 17 6 0 -2.020444 0.607145 -0.569948 18 1 0 0.380483 1.276049 1.884846 19 1 0 0.456550 -1.242753 1.887616 20 1 0 -2.642899 -1.345399 -1.176732 21 1 0 -2.719514 1.183457 -1.180782 22 8 0 -1.031806 -2.703599 0.320297 23 8 0 -1.191489 2.640876 0.311928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0624249 1.0401614 0.6803788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5316243776 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000045 -0.000201 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439607317563E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0011 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 -0.000007010 0.000003994 0.000037756 2 1 0.000003327 -0.000001478 -0.000010866 3 1 0.000005645 -0.000000110 -0.000010403 4 6 -0.006715875 -0.003654289 0.017177203 5 1 -0.000000192 0.000001232 0.000001163 6 6 -0.000028014 0.000039541 -0.000032928 7 1 -0.000018605 0.000006556 0.000036938 8 6 -0.006185731 0.004129533 0.015576676 9 1 -0.000005496 -0.000001145 -0.000005567 10 6 0.000019563 -0.000060749 -0.000048927 11 1 0.000006773 0.000022556 0.000006494 12 6 0.000059847 -0.000015399 0.000017284 13 6 0.006687914 0.003589041 -0.017175882 14 6 0.006168434 -0.004048187 -0.015546129 15 6 0.000017197 -0.000020346 0.000013616 16 6 0.000002210 0.000034146 -0.000029030 17 6 -0.000027383 -0.000028541 0.000017077 18 1 -0.000005088 0.000015851 0.000014255 19 1 0.000005631 -0.000025511 -0.000002564 20 1 0.000000899 0.000000179 0.000003263 21 1 -0.000009613 -0.000001176 0.000014824 22 8 -0.000004310 0.000015484 -0.000002636 23 8 0.000029877 -0.000001183 -0.000051619 ------------------------------------------------------------------- Cartesian Forces: Max 0.017177203 RMS 0.004340958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012218631 RMS 0.001492589 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.72D-07 DEPred=-3.14D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 8.52D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00207 0.00450 0.00680 0.01236 0.01532 Eigenvalues --- 0.01667 0.01895 0.02048 0.02279 0.02398 Eigenvalues --- 0.02871 0.03225 0.03415 0.03451 0.03697 Eigenvalues --- 0.04060 0.04446 0.04789 0.05379 0.05725 Eigenvalues --- 0.05907 0.06769 0.07324 0.07913 0.07992 Eigenvalues --- 0.08539 0.08991 0.11566 0.12475 0.13412 Eigenvalues --- 0.14638 0.14777 0.15818 0.16001 0.16033 Eigenvalues --- 0.17071 0.19258 0.20234 0.26719 0.28956 Eigenvalues --- 0.31068 0.31345 0.31723 0.31889 0.32942 Eigenvalues --- 0.33716 0.33719 0.33787 0.34452 0.35049 Eigenvalues --- 0.35085 0.35747 0.38056 0.40867 0.44588 Eigenvalues --- 0.46186 0.47768 0.49469 0.59683 0.77647 Eigenvalues --- 0.871631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.36481726D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69941 -0.69908 -0.16513 0.27714 -0.11235 Iteration 1 RMS(Cart)= 0.00042590 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10252 -0.00001 0.00000 -0.00003 -0.00003 2.10249 R2 2.07530 0.00001 -0.00004 0.00004 0.00000 2.07530 R3 2.87412 0.00054 0.00006 0.00002 0.00008 2.87420 R4 2.87174 0.00059 0.00000 0.00001 0.00001 2.87175 R5 2.03545 0.00000 0.00000 0.00000 -0.00001 2.03544 R6 2.61424 -0.00096 0.00001 0.00004 0.00005 2.61429 R7 4.15740 0.01222 0.00000 0.00000 0.00000 4.15740 R8 2.03418 -0.00021 -0.00002 0.00000 -0.00002 2.03416 R9 2.72190 0.00043 0.00000 -0.00004 -0.00004 2.72185 R10 5.14315 0.00448 0.00012 -0.00010 0.00002 5.14317 R11 5.62964 0.00086 0.00029 0.00015 0.00044 5.63008 R12 2.03447 0.00000 -0.00002 0.00000 -0.00002 2.03444 R13 2.61151 -0.00070 -0.00003 0.00004 0.00001 2.61152 R14 4.23025 0.01161 0.00000 0.00000 0.00000 4.23025 R15 2.03420 -0.00026 0.00005 0.00000 0.00005 2.03425 R16 5.18019 0.00405 -0.00033 -0.00015 -0.00048 5.17971 R17 5.38942 0.00183 -0.00028 -0.00005 -0.00034 5.38909 R18 5.67264 -0.00015 0.00085 -0.00001 0.00084 5.67348 R19 2.82151 -0.00024 -0.00007 -0.00004 -0.00010 2.82141 R20 2.83397 -0.00018 -0.00005 0.00005 0.00001 2.83397 R21 2.29250 0.00000 0.00000 -0.00001 -0.00001 2.29249 R22 2.58877 -0.00109 0.00014 -0.00003 0.00011 2.58888 R23 2.06694 -0.00001 -0.00005 0.00000 -0.00004 2.06690 R24 2.81628 -0.00064 -0.00005 -0.00001 -0.00006 2.81622 R25 2.06533 -0.00001 -0.00005 0.00000 -0.00005 2.06528 R26 2.83531 0.00014 -0.00006 0.00005 -0.00001 2.83530 R27 2.29296 0.00002 0.00000 0.00003 0.00003 2.29299 R28 2.52021 -0.00003 -0.00007 0.00020 0.00013 2.52034 R29 2.06486 0.00000 -0.00003 0.00002 -0.00001 2.06485 R30 2.06487 0.00000 -0.00002 0.00003 0.00001 2.06488 A1 1.84328 0.00011 0.00015 -0.00002 0.00013 1.84341 A2 1.91510 -0.00052 -0.00005 0.00004 -0.00001 1.91509 A3 1.91603 -0.00052 -0.00002 0.00003 0.00002 1.91605 A4 2.02286 0.00005 -0.00006 -0.00002 -0.00008 2.02277 A5 2.02215 0.00005 -0.00005 -0.00002 -0.00007 2.02209 A6 1.74331 0.00075 0.00002 0.00000 0.00001 1.74332 A7 2.13588 0.00018 -0.00011 0.00000 -0.00011 2.13577 A8 1.88788 -0.00077 0.00001 0.00001 0.00002 1.88790 A9 2.22008 0.00054 0.00004 0.00001 0.00004 2.22012 A10 2.21312 -0.00077 0.00014 -0.00009 0.00005 2.21317 A11 1.89734 0.00069 -0.00008 0.00001 -0.00007 1.89727 A12 0.93343 0.00318 -0.00004 0.00004 0.00000 0.93343 A13 2.16887 0.00020 -0.00008 0.00009 0.00001 2.16888 A14 2.05252 -0.00149 0.00007 -0.00001 0.00007 2.05259 A15 1.56711 -0.00008 -0.00017 0.00002 -0.00015 1.56696 A16 1.25843 0.00120 -0.00006 0.00000 -0.00006 1.25837 A17 2.13722 0.00015 0.00008 0.00002 0.00010 2.13731 A18 1.89059 -0.00062 -0.00004 0.00001 -0.00003 1.89056 A19 2.22326 0.00045 0.00002 -0.00002 0.00000 2.22327 A20 1.89720 0.00026 0.00012 0.00000 0.00012 1.89732 A21 2.16837 0.00021 -0.00015 0.00008 -0.00007 2.16830 A22 1.54869 -0.00019 0.00019 -0.00002 0.00018 1.54887 A23 1.82349 -0.00009 0.00013 -0.00004 0.00009 1.82358 A24 2.21398 -0.00033 0.00012 -0.00008 0.00004 2.21403 A25 0.94904 0.00309 0.00011 0.00006 0.00016 0.94920 A26 1.30084 0.00248 0.00017 0.00008 0.00024 1.30109 A27 2.05951 -0.00127 0.00057 0.00002 0.00060 2.06011 A28 1.59064 0.00052 -0.00001 -0.00009 -0.00010 1.59055 A29 1.46787 -0.00039 -0.00059 -0.00043 -0.00102 1.46686 A30 1.66484 -0.00001 0.00081 0.00056 0.00137 1.66621 A31 2.03490 -0.00024 -0.00004 -0.00001 -0.00005 2.03485 A32 2.13430 0.00017 0.00000 0.00003 0.00004 2.13433 A33 2.11383 0.00007 0.00003 -0.00002 0.00001 2.11384 A34 1.37591 -0.00020 0.00002 0.00009 0.00011 1.37602 A35 1.58830 -0.00009 0.00000 -0.00004 -0.00004 1.58827 A36 2.01215 0.00011 0.00022 0.00001 0.00022 2.01237 A37 2.11663 0.00026 -0.00001 0.00003 0.00002 2.11665 A38 2.00201 -0.00010 0.00022 -0.00002 0.00020 2.00221 A39 2.12332 -0.00008 -0.00026 -0.00003 -0.00029 2.12303 A40 1.57905 0.00036 -0.00003 0.00003 0.00001 1.57906 A41 1.99881 0.00001 0.00031 0.00002 0.00034 1.99915 A42 2.12038 0.00039 -0.00002 0.00003 0.00001 2.12039 A43 2.12580 -0.00010 -0.00033 -0.00004 -0.00037 2.12543 A44 2.00356 -0.00024 0.00028 -0.00002 0.00027 2.00383 A45 1.60201 -0.00026 -0.00012 -0.00021 -0.00032 1.60169 A46 1.88284 -0.00027 0.00014 0.00012 0.00026 1.88310 A47 1.59448 0.00092 -0.00007 -0.00004 -0.00012 1.59436 A48 1.46915 -0.00033 -0.00004 -0.00017 -0.00021 1.46894 A49 1.66139 -0.00022 0.00011 0.00008 0.00019 1.66158 A50 2.03450 -0.00042 0.00000 -0.00002 -0.00002 2.03448 A51 2.13648 0.00055 -0.00001 0.00002 0.00001 2.13649 A52 2.11201 -0.00013 0.00001 0.00000 0.00002 2.11203 A53 2.12935 0.00018 0.00001 -0.00002 -0.00002 2.12933 A54 2.00372 -0.00009 0.00013 -0.00006 0.00007 2.00379 A55 2.15011 -0.00009 -0.00014 0.00008 -0.00005 2.15005 A56 2.12932 -0.00014 0.00004 -0.00004 0.00001 2.12933 A57 2.00373 0.00007 0.00013 -0.00006 0.00007 2.00380 A58 2.15012 0.00007 -0.00017 0.00009 -0.00008 2.15004 D1 -1.26314 0.00025 0.00013 0.00006 0.00019 -1.26295 D2 1.60022 0.00016 -0.00006 0.00011 0.00006 1.60027 D3 0.82199 0.00003 0.00025 0.00005 0.00029 0.82229 D4 -2.59783 -0.00006 0.00006 0.00010 0.00016 -2.59768 D5 3.00761 0.00066 0.00016 0.00001 0.00017 3.00778 D6 -0.41221 0.00057 -0.00003 0.00006 0.00003 -0.41218 D7 1.28783 -0.00024 0.00015 -0.00005 0.00010 1.28793 D8 -1.60227 -0.00018 -0.00007 -0.00009 -0.00016 -1.60243 D9 -0.79753 -0.00002 0.00000 -0.00004 -0.00004 -0.79756 D10 2.59556 0.00004 -0.00022 -0.00008 -0.00030 2.59526 D11 -2.98363 -0.00065 0.00010 0.00000 0.00010 -2.98353 D12 0.40946 -0.00059 -0.00013 -0.00004 -0.00017 0.40929 D13 -2.95446 0.00107 -0.00006 0.00005 -0.00001 -2.95446 D14 0.27884 -0.00038 0.00014 -0.00006 0.00007 0.27892 D15 1.59116 0.00065 -0.00004 -0.00003 -0.00007 1.59109 D16 -0.10836 0.00089 -0.00029 0.00011 -0.00018 -0.10854 D17 3.12494 -0.00056 -0.00010 -0.00001 -0.00010 3.12483 D18 -1.84593 0.00047 -0.00027 0.00003 -0.00024 -1.84617 D19 -1.17145 -0.00269 0.00012 -0.00003 0.00009 -1.17136 D20 1.86500 -0.00101 -0.00010 0.00009 -0.00001 1.86499 D21 -0.06461 0.00031 0.00014 0.00000 0.00014 -0.06447 D22 -0.00540 -0.00011 -0.00021 0.00004 -0.00018 -0.00558 D23 3.05014 0.00143 0.00078 0.00014 0.00092 3.05105 D24 0.89338 0.00312 -0.00004 0.00009 0.00004 0.89342 D25 1.36059 0.00258 0.00003 0.00011 0.00014 1.36072 D26 -3.05815 -0.00145 -0.00004 -0.00006 -0.00010 -3.05825 D27 -0.00261 0.00009 0.00095 0.00004 0.00100 -0.00162 D28 -2.15937 0.00178 0.00013 -0.00001 0.00012 -2.15925 D29 -1.69216 0.00124 0.00020 0.00001 0.00021 -1.69195 D30 -0.89524 -0.00335 -0.00012 -0.00001 -0.00013 -0.89537 D31 2.16029 -0.00181 0.00088 0.00009 0.00097 2.16126 D32 0.00353 -0.00012 0.00005 0.00004 0.00009 0.00363 D33 0.47075 -0.00066 0.00012 0.00006 0.00019 0.47093 D34 2.16734 0.00001 -0.00013 -0.00010 -0.00023 2.16711 D35 -1.99142 0.00031 -0.00015 -0.00007 -0.00021 -1.99163 D36 0.20898 0.00021 -0.00038 -0.00011 -0.00049 0.20849 D37 0.12528 -0.00052 -0.00026 0.00001 -0.00026 0.12503 D38 2.24971 -0.00022 -0.00028 0.00004 -0.00024 2.24947 D39 -1.83308 -0.00032 -0.00051 -0.00001 -0.00052 -1.83360 D40 -2.13149 -0.00008 -0.00009 -0.00011 -0.00020 -2.13169 D41 -0.00707 0.00022 -0.00010 -0.00008 -0.00018 -0.00725 D42 2.19333 0.00012 -0.00033 -0.00013 -0.00046 2.19287 D43 0.10451 -0.00032 -0.00023 0.00000 -0.00022 0.10429 D44 -1.93086 -0.00003 -0.00021 0.00000 -0.00021 -1.93107 D45 2.24396 -0.00009 -0.00015 0.00007 -0.00008 2.24388 D46 -0.27076 0.00053 0.00020 0.00000 0.00021 -0.27055 D47 2.95975 -0.00109 -0.00081 -0.00011 -0.00092 2.95883 D48 -1.56684 -0.00070 -0.00002 0.00000 -0.00002 -1.56686 D49 -2.02274 -0.00004 0.00004 0.00002 0.00006 -2.02268 D50 3.13828 0.00066 -0.00005 -0.00004 -0.00009 3.13819 D51 0.08561 -0.00096 -0.00106 -0.00016 -0.00122 0.08439 D52 1.84220 -0.00057 -0.00027 -0.00005 -0.00032 1.84189 D53 1.38630 0.00009 -0.00021 -0.00003 -0.00024 1.38606 D54 -0.00702 0.00022 -0.00010 -0.00008 -0.00018 -0.00720 D55 -2.20021 0.00012 0.00019 -0.00006 0.00012 -2.20008 D56 1.98667 -0.00036 -0.00015 -0.00008 -0.00023 1.98645 D57 -0.20651 -0.00046 0.00014 -0.00006 0.00008 -0.20643 D58 -2.25376 0.00061 -0.00028 -0.00017 -0.00045 -2.25421 D59 1.83624 0.00051 0.00001 -0.00016 -0.00015 1.83609 D60 0.97972 0.00025 -0.00016 0.00002 -0.00014 0.97957 D61 3.13486 -0.00007 -0.00015 -0.00004 -0.00019 3.13467 D62 2.82614 0.00101 -0.00003 0.00004 0.00001 2.82615 D63 -1.30190 0.00069 -0.00003 -0.00001 -0.00004 -1.30194 D64 -0.04003 0.00014 0.00009 0.00000 0.00009 -0.03994 D65 -1.51164 0.00044 0.00007 -0.00001 0.00006 -1.51158 D66 1.92972 0.00019 0.00033 0.00005 0.00038 1.93010 D67 1.42559 -0.00002 -0.00057 -0.00053 -0.00110 1.42449 D68 -0.04602 0.00028 -0.00058 -0.00054 -0.00112 -0.04714 D69 -2.88784 0.00003 -0.00033 -0.00048 -0.00081 -2.88865 D70 -1.73479 -0.00020 -0.00087 -0.00061 -0.00148 -1.73627 D71 3.07679 0.00010 -0.00089 -0.00062 -0.00150 3.07528 D72 0.23497 -0.00015 -0.00063 -0.00056 -0.00119 0.23378 D73 1.58041 0.00022 0.00063 0.00033 0.00096 1.58137 D74 -1.56606 0.00015 0.00032 0.00027 0.00060 -1.56546 D75 0.03901 -0.00020 0.00093 0.00064 0.00157 0.04059 D76 -3.10746 -0.00027 0.00062 0.00059 0.00121 -3.10625 D77 -3.08403 -0.00002 0.00123 0.00072 0.00195 -3.08208 D78 0.05268 -0.00010 0.00093 0.00066 0.00159 0.05427 D79 0.00371 -0.00012 0.00006 0.00004 0.00010 0.00381 D80 -1.34030 0.00034 0.00006 -0.00001 0.00005 -1.34025 D81 2.09062 0.00012 0.00030 0.00008 0.00039 2.09101 D82 1.35681 -0.00044 0.00008 0.00013 0.00021 1.35702 D83 0.01279 0.00003 0.00009 0.00008 0.00016 0.01296 D84 -2.83947 -0.00019 0.00033 0.00017 0.00050 -2.83897 D85 -2.10542 -0.00017 -0.00011 0.00007 -0.00004 -2.10546 D86 2.83375 0.00030 -0.00010 0.00002 -0.00009 2.83367 D87 -0.01851 0.00008 0.00014 0.00011 0.00025 -0.01826 D88 1.49689 -0.00031 0.00006 0.00010 0.00015 1.49704 D89 0.02790 -0.00041 0.00013 0.00031 0.00044 0.02835 D90 -3.09296 0.00007 0.00014 0.00017 0.00031 -3.09265 D91 -1.91510 -0.00009 -0.00027 0.00001 -0.00026 -1.91536 D92 2.89910 -0.00019 -0.00019 0.00022 0.00003 2.89913 D93 -0.22176 0.00029 -0.00018 0.00008 -0.00010 -0.22186 D94 -1.23995 -0.00049 0.00030 -0.00006 0.00024 -1.23971 D95 1.90731 -0.00049 0.00013 -0.00017 -0.00004 1.90727 D96 -1.58184 -0.00041 0.00031 -0.00008 0.00023 -1.58161 D97 1.56542 -0.00041 0.00014 -0.00019 -0.00004 1.56537 D98 -0.03543 0.00050 0.00021 -0.00021 0.00000 -0.03544 D99 3.11182 0.00050 0.00004 -0.00032 -0.00028 3.11154 D100 3.08574 0.00004 0.00020 -0.00007 0.00013 3.08587 D101 -0.05019 0.00004 0.00003 -0.00018 -0.00014 -0.05034 D102 0.00147 -0.00020 -0.00075 -0.00028 -0.00103 0.00045 D103 -3.13483 -0.00012 -0.00042 -0.00021 -0.00063 -3.13546 D104 3.13693 -0.00020 -0.00057 -0.00016 -0.00073 3.13620 D105 0.00063 -0.00012 -0.00024 -0.00010 -0.00033 0.00029 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002807 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-1.564858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004365 0.004547 -0.047892 2 1 0 -0.051227 0.019732 1.063203 3 1 0 1.075417 0.011134 -0.290479 4 6 0 -0.791287 -1.174895 -0.585647 5 1 0 -0.450500 -2.192164 -0.489779 6 6 0 -2.081815 -0.745352 -0.838403 7 1 0 -2.932827 -1.362076 -1.071081 8 6 0 -0.811704 1.152062 -0.619403 9 1 0 -0.480614 2.175450 -0.573734 10 6 0 -2.092736 0.694730 -0.863565 11 1 0 -2.952912 1.289459 -1.118901 12 6 0 -1.016084 -1.551051 -3.344115 13 6 0 -0.003057 -0.749848 -2.595133 14 6 0 -0.005586 0.619432 -2.638706 15 6 0 -1.027213 1.371488 -3.420774 16 6 0 -2.070283 0.553430 -4.123566 17 6 0 -2.064835 -0.779811 -4.088653 18 1 0 0.878651 -1.312087 -2.274538 19 1 0 0.866353 1.206414 -2.339363 20 1 0 -2.821642 1.134557 -4.663646 21 1 0 -2.811168 -1.394525 -4.597647 22 8 0 -1.015767 2.581428 -3.511564 23 8 0 -0.990606 -2.763563 -3.373310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112589 0.000000 3 H 1.098201 1.761209 0.000000 4 C 1.520962 2.166456 2.231227 0.000000 5 H 2.286418 2.731969 2.687501 1.077109 0.000000 6 C 2.353594 2.885264 3.292508 1.383421 2.208165 7 H 3.397304 3.842939 4.308256 2.203832 2.681214 8 C 1.519666 2.166024 2.229604 2.327292 3.366173 9 H 2.285723 2.740630 2.680621 3.364739 4.368524 10 C 2.353615 2.887182 3.291341 2.294887 3.342277 11 H 3.397579 3.846240 4.306720 3.321148 4.333539 12 C 3.785008 4.777317 4.017398 2.793058 2.979622 13 C 2.656615 3.738716 2.655867 2.200001 2.590945 14 C 2.662799 3.750448 2.655704 2.837602 3.566638 15 C 3.782725 4.783915 4.008785 3.818071 4.650047 16 C 4.606143 5.591422 4.988193 4.140025 4.833880 17 C 4.607011 5.588874 4.991282 3.748208 4.189596 18 H 2.730541 3.711999 2.392931 2.379048 2.393019 19 H 2.727333 3.718552 2.381245 3.390269 4.087223 20 H 5.528872 6.458703 5.964372 5.107444 5.840425 21 H 5.530361 6.454659 5.969347 4.497143 4.804535 22 O 4.435990 5.331146 4.621131 4.766691 5.677842 23 O 4.439685 5.320885 4.633707 3.214757 2.988806 6 7 8 9 10 6 C 0.000000 7 H 1.076433 0.000000 8 C 2.293758 3.320251 0.000000 9 H 3.341404 4.332989 1.076582 0.000000 10 C 1.440343 2.231427 1.381959 2.208047 0.000000 11 H 2.231131 2.652043 2.202986 2.682246 1.076477 12 C 2.839635 2.979312 3.843520 4.674243 3.515087 13 C 2.721646 3.358736 2.859139 3.587684 3.074392 14 C 3.068299 3.866855 2.238550 2.628870 2.740984 15 C 3.501690 4.077351 2.818203 3.008449 2.851781 16 C 3.532601 3.705511 3.771146 4.214180 3.263140 17 C 3.250478 3.193460 4.163913 4.857776 3.546300 18 H 3.338867 3.997271 3.415963 4.111356 3.853220 19 H 3.841090 4.758093 2.403558 2.422973 3.346044 20 H 4.325956 4.376308 4.516200 4.826101 3.894274 21 H 3.883979 3.528813 5.129267 5.862429 4.338721 22 O 4.398831 5.018197 3.232541 3.013645 3.425112 23 O 3.419016 3.322145 4.790421 5.700138 4.412857 11 12 13 14 15 11 H 0.000000 12 C 4.095287 0.000000 13 C 3.878102 1.493025 0.000000 14 C 3.383116 2.495937 1.369975 0.000000 15 C 3.002276 2.923565 2.496125 1.490282 0.000000 16 C 3.216953 2.479459 2.882371 2.544040 1.500377 17 C 3.726928 1.499675 2.546061 2.881099 2.480082 18 H 4.773303 2.188863 1.093757 2.155286 3.485362 19 H 4.010388 3.486647 2.155980 1.092900 2.186845 20 H 3.550556 3.494809 3.971668 3.506552 2.195641 21 H 4.396082 2.195032 3.508725 3.970486 3.495476 22 O 3.338644 4.135870 3.600392 2.373136 1.213396 23 O 5.035871 1.213132 2.373997 3.599245 4.135485 16 17 18 19 20 16 C 0.000000 17 C 1.333709 0.000000 18 H 3.949085 3.498348 0.000000 19 H 3.497656 3.949299 2.519366 0.000000 20 H 1.092674 2.137331 5.038460 4.359903 0.000000 21 H 2.137332 1.092685 4.361008 5.038739 2.529965 22 O 2.366290 3.568123 4.503167 2.609041 2.584939 23 O 3.568057 2.366634 2.609254 4.503117 4.495888 21 22 23 21 H 0.000000 22 O 4.495691 0.000000 23 O 2.586061 5.346838 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421997 0.073889 0.528911 2 1 0 3.490717 0.119646 0.222972 3 1 0 2.428793 0.067945 1.627074 4 6 0 1.651821 1.211105 -0.124460 5 1 0 1.764135 2.236522 0.185490 6 6 0 1.138569 0.751258 -1.324029 7 1 0 0.684613 1.342871 -2.100320 8 6 0 1.747068 -1.114207 -0.136133 9 1 0 1.924739 -2.129039 0.176241 10 6 0 1.193748 -0.688021 -1.328616 11 1 0 0.784767 -1.307268 -2.108405 12 6 0 -1.102824 1.430639 0.281625 13 6 0 -0.099641 0.685625 1.098755 14 6 0 -0.064503 -0.683877 1.106498 15 6 0 -1.013233 -1.491544 0.288864 16 6 0 -1.979260 -0.727536 -0.567999 17 6 0 -2.020103 0.605545 -0.570927 18 1 0 0.379521 1.276339 1.884735 19 1 0 0.457315 -1.241823 1.888056 20 1 0 -2.641283 -1.347570 -1.177276 21 1 0 -2.718951 1.181197 -1.182643 22 8 0 -1.029934 -2.704402 0.320879 23 8 0 -1.194591 2.639894 0.312763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623544 1.0401133 0.6803941 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5291521104 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000041 -0.000422 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439604522342E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0011 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 -0.000024507 -0.000000540 0.000010953 2 1 0.000006626 -0.000000114 -0.000008314 3 1 0.000009250 0.000000508 -0.000000767 4 6 -0.006720589 -0.003636146 0.017168365 5 1 -0.000002310 0.000000832 -0.000005877 6 6 0.000018874 0.000038437 -0.000039981 7 1 -0.000018058 0.000003860 0.000038202 8 6 -0.006184798 0.004101742 0.015530007 9 1 -0.000003299 0.000000519 0.000004222 10 6 -0.000033065 -0.000037104 0.000033157 11 1 0.000029314 0.000020427 -0.000028338 12 6 0.000049241 -0.000008403 -0.000002232 13 6 0.006697316 0.003639489 -0.017157831 14 6 0.006184020 -0.004113148 -0.015538281 15 6 0.000015802 0.000005833 0.000002882 16 6 -0.000006464 -0.000053077 -0.000009344 17 6 -0.000026743 0.000054315 -0.000003547 18 1 -0.000005576 -0.000010241 0.000015049 19 1 -0.000003396 0.000009374 0.000005967 20 1 0.000001470 0.000001942 0.000010360 21 1 0.000000779 -0.000001772 0.000012988 22 8 -0.000004364 -0.000005760 -0.000001097 23 8 0.000020476 -0.000010971 -0.000036543 ------------------------------------------------------------------- Cartesian Forces: Max 0.017168365 RMS 0.004338087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012207084 RMS 0.001491091 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.80D-07 DEPred=-1.56D-07 R= 1.79D+00 Trust test= 1.79D+00 RLast= 6.09D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00203 0.00408 0.00576 0.01077 0.01548 Eigenvalues --- 0.01621 0.01809 0.02026 0.02193 0.02320 Eigenvalues --- 0.02929 0.03071 0.03421 0.03442 0.03687 Eigenvalues --- 0.03985 0.04269 0.04642 0.05341 0.05724 Eigenvalues --- 0.06153 0.06945 0.07186 0.07903 0.08002 Eigenvalues --- 0.08386 0.08996 0.11564 0.12646 0.13403 Eigenvalues --- 0.14632 0.14780 0.15855 0.16002 0.16175 Eigenvalues --- 0.17087 0.19258 0.20278 0.26679 0.28964 Eigenvalues --- 0.31004 0.31371 0.31678 0.31896 0.32782 Eigenvalues --- 0.33715 0.33719 0.33823 0.34512 0.35048 Eigenvalues --- 0.35087 0.35546 0.38097 0.40741 0.44555 Eigenvalues --- 0.46214 0.48207 0.51114 0.59939 0.78189 Eigenvalues --- 0.871671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.36021228D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71161 -0.59925 -0.27643 0.20608 -0.04202 Iteration 1 RMS(Cart)= 0.00044074 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10249 -0.00001 -0.00005 0.00000 -0.00005 2.10244 R2 2.07530 0.00001 0.00001 0.00002 0.00003 2.07532 R3 2.87420 0.00053 0.00004 0.00000 0.00004 2.87424 R4 2.87175 0.00058 -0.00002 0.00001 -0.00001 2.87174 R5 2.03544 0.00000 -0.00001 0.00000 -0.00001 2.03543 R6 2.61429 -0.00098 0.00003 0.00002 0.00005 2.61434 R7 4.15740 0.01221 0.00000 0.00000 0.00000 4.15740 R8 2.03416 -0.00021 -0.00001 0.00000 -0.00001 2.03416 R9 2.72185 0.00042 -0.00008 -0.00001 -0.00009 2.72176 R10 5.14317 0.00447 -0.00005 0.00001 -0.00005 5.14312 R11 5.63008 0.00085 0.00070 0.00039 0.00109 5.63117 R12 2.03444 0.00000 -0.00002 0.00000 -0.00002 2.03443 R13 2.61152 -0.00072 0.00001 0.00003 0.00004 2.61156 R14 4.23025 0.01160 0.00000 0.00000 0.00000 4.23025 R15 2.03425 -0.00027 0.00003 0.00000 0.00003 2.03428 R16 5.17971 0.00406 -0.00041 -0.00003 -0.00044 5.17927 R17 5.38909 0.00183 -0.00015 0.00003 -0.00012 5.38896 R18 5.67348 -0.00016 0.00038 -0.00014 0.00024 5.67372 R19 2.82141 -0.00023 -0.00009 -0.00002 -0.00011 2.82129 R20 2.83397 -0.00018 0.00003 0.00001 0.00004 2.83402 R21 2.29249 0.00001 0.00001 -0.00001 0.00000 2.29249 R22 2.58888 -0.00112 0.00014 -0.00007 0.00007 2.58895 R23 2.06690 0.00001 -0.00002 0.00002 -0.00001 2.06689 R24 2.81622 -0.00064 -0.00006 0.00000 -0.00006 2.81617 R25 2.06528 0.00000 -0.00003 0.00001 -0.00002 2.06526 R26 2.83530 0.00014 0.00000 0.00001 0.00001 2.83531 R27 2.29299 -0.00001 0.00000 0.00000 -0.00001 2.29298 R28 2.52034 -0.00011 0.00008 -0.00017 -0.00008 2.52026 R29 2.06485 -0.00001 -0.00001 -0.00002 -0.00003 2.06482 R30 2.06488 -0.00001 0.00000 -0.00002 -0.00003 2.06485 A1 1.84341 0.00010 0.00010 -0.00004 0.00006 1.84346 A2 1.91509 -0.00052 0.00001 0.00001 0.00002 1.91512 A3 1.91605 -0.00052 0.00004 0.00001 0.00005 1.91610 A4 2.02277 0.00005 -0.00008 0.00001 -0.00007 2.02270 A5 2.02209 0.00005 -0.00008 0.00001 -0.00007 2.02202 A6 1.74332 0.00075 0.00001 0.00000 0.00001 1.74333 A7 2.13577 0.00019 -0.00006 0.00002 -0.00004 2.13573 A8 1.88790 -0.00078 0.00001 -0.00001 0.00000 1.88791 A9 2.22012 0.00054 0.00002 0.00000 0.00002 2.22014 A10 2.21317 -0.00077 -0.00003 -0.00004 -0.00007 2.21310 A11 1.89727 0.00070 -0.00005 0.00002 -0.00003 1.89724 A12 0.93343 0.00317 0.00002 0.00000 0.00002 0.93344 A13 2.16888 0.00019 0.00009 0.00002 0.00011 2.16899 A14 2.05259 -0.00149 0.00015 0.00001 0.00016 2.05275 A15 1.56696 -0.00007 -0.00010 0.00001 -0.00009 1.56688 A16 1.25837 0.00120 -0.00014 -0.00001 -0.00015 1.25822 A17 2.13731 0.00014 0.00008 0.00001 0.00009 2.13740 A18 1.89056 -0.00062 -0.00003 0.00000 -0.00003 1.89053 A19 2.22327 0.00045 -0.00002 0.00000 -0.00002 2.22325 A20 1.89732 0.00025 0.00009 -0.00001 0.00008 1.89740 A21 2.16830 0.00021 0.00006 0.00005 0.00010 2.16840 A22 1.54887 -0.00020 0.00014 -0.00002 0.00011 1.54898 A23 1.82358 -0.00010 0.00007 -0.00006 0.00001 1.82359 A24 2.21403 -0.00033 -0.00009 -0.00004 -0.00013 2.21389 A25 0.94920 0.00309 0.00014 0.00002 0.00015 0.94935 A26 1.30109 0.00248 0.00020 0.00005 0.00024 1.30133 A27 2.06011 -0.00127 0.00026 -0.00009 0.00017 2.06028 A28 1.59055 0.00052 -0.00017 -0.00013 -0.00030 1.59025 A29 1.46686 -0.00038 -0.00056 -0.00041 -0.00097 1.46588 A30 1.66621 -0.00001 0.00088 0.00056 0.00144 1.66765 A31 2.03485 -0.00024 -0.00004 0.00001 -0.00003 2.03482 A32 2.13433 0.00017 0.00006 0.00000 0.00006 2.13439 A33 2.11384 0.00007 -0.00002 -0.00001 -0.00003 2.11381 A34 1.37602 -0.00020 0.00017 0.00013 0.00030 1.37632 A35 1.58827 -0.00009 -0.00004 -0.00003 -0.00006 1.58820 A36 2.01237 0.00011 0.00006 0.00000 0.00006 2.01243 A37 2.11665 0.00025 0.00001 -0.00002 -0.00001 2.11664 A38 2.00221 -0.00011 0.00015 -0.00004 0.00011 2.00232 A39 2.12303 -0.00007 -0.00021 0.00003 -0.00018 2.12286 A40 1.57906 0.00037 0.00000 0.00004 0.00003 1.57909 A41 1.99915 0.00001 0.00016 -0.00002 0.00015 1.99929 A42 2.12039 0.00039 0.00001 -0.00002 -0.00001 2.12038 A43 2.12543 -0.00008 -0.00028 0.00005 -0.00023 2.12520 A44 2.00383 -0.00024 0.00022 -0.00005 0.00018 2.00401 A45 1.60169 -0.00026 -0.00012 -0.00021 -0.00033 1.60136 A46 1.88310 -0.00027 0.00009 0.00015 0.00024 1.88334 A47 1.59436 0.00092 -0.00012 -0.00002 -0.00014 1.59422 A48 1.46894 -0.00033 -0.00001 -0.00020 -0.00021 1.46874 A49 1.66158 -0.00023 0.00000 0.00012 0.00013 1.66171 A50 2.03448 -0.00042 -0.00001 0.00000 -0.00001 2.03447 A51 2.13649 0.00055 0.00002 0.00001 0.00003 2.13652 A52 2.11203 -0.00013 -0.00001 -0.00001 -0.00001 2.11201 A53 2.12933 0.00018 -0.00001 0.00001 -0.00001 2.12932 A54 2.00379 -0.00010 0.00004 -0.00002 0.00003 2.00382 A55 2.15005 -0.00009 -0.00003 0.00001 -0.00002 2.15003 A56 2.12933 -0.00014 0.00002 -0.00001 0.00000 2.12933 A57 2.00380 0.00006 0.00003 -0.00001 0.00002 2.00383 A58 2.15004 0.00008 -0.00005 0.00002 -0.00002 2.15001 D1 -1.26295 0.00025 0.00019 -0.00001 0.00018 -1.26277 D2 1.60027 0.00017 0.00008 0.00003 0.00011 1.60039 D3 0.82229 0.00003 0.00026 -0.00004 0.00022 0.82251 D4 -2.59768 -0.00006 0.00016 0.00000 0.00015 -2.59752 D5 3.00778 0.00066 0.00013 -0.00003 0.00010 3.00789 D6 -0.41218 0.00057 0.00002 0.00001 0.00003 -0.41214 D7 1.28793 -0.00024 -0.00002 -0.00001 -0.00003 1.28790 D8 -1.60243 -0.00018 -0.00015 -0.00001 -0.00017 -1.60260 D9 -0.79756 -0.00001 -0.00012 0.00003 -0.00009 -0.79766 D10 2.59526 0.00004 -0.00026 0.00002 -0.00023 2.59502 D11 -2.98353 -0.00064 0.00002 0.00001 0.00003 -2.98350 D12 0.40929 -0.00059 -0.00012 0.00001 -0.00011 0.40918 D13 -2.95446 0.00107 0.00021 0.00002 0.00022 -2.95424 D14 0.27892 -0.00038 0.00005 -0.00002 0.00003 0.27895 D15 1.59109 0.00065 -0.00003 -0.00002 -0.00005 1.59105 D16 -0.10854 0.00089 0.00008 0.00006 0.00014 -0.10840 D17 3.12483 -0.00056 -0.00007 0.00002 -0.00005 3.12478 D18 -1.84617 0.00047 -0.00016 0.00003 -0.00013 -1.84631 D19 -1.17136 -0.00269 -0.00008 0.00000 -0.00008 -1.17143 D20 1.86499 -0.00102 0.00009 0.00004 0.00013 1.86512 D21 -0.06447 0.00031 0.00002 0.00000 0.00002 -0.06445 D22 -0.00558 -0.00010 -0.00013 0.00002 -0.00010 -0.00568 D23 3.05105 0.00142 0.00052 -0.00008 0.00044 3.05149 D24 0.89342 0.00312 0.00006 0.00003 0.00009 0.89351 D25 1.36072 0.00258 0.00012 0.00006 0.00017 1.36090 D26 -3.05825 -0.00144 -0.00027 -0.00001 -0.00028 -3.05852 D27 -0.00162 0.00007 0.00038 -0.00012 0.00027 -0.00135 D28 -2.15925 0.00178 -0.00008 0.00000 -0.00008 -2.15934 D29 -1.69195 0.00124 -0.00002 0.00002 0.00000 -1.69195 D30 -0.89537 -0.00334 -0.00012 0.00002 -0.00009 -0.89546 D31 2.16126 -0.00182 0.00053 -0.00009 0.00045 2.16171 D32 0.00363 -0.00012 0.00007 0.00003 0.00010 0.00372 D33 0.47093 -0.00066 0.00013 0.00005 0.00018 0.47111 D34 2.16711 0.00001 -0.00015 -0.00004 -0.00020 2.16692 D35 -1.99163 0.00031 -0.00015 -0.00007 -0.00022 -1.99185 D36 0.20849 0.00022 -0.00039 -0.00006 -0.00045 0.20804 D37 0.12503 -0.00052 -0.00003 0.00001 -0.00003 0.12500 D38 2.24947 -0.00022 -0.00003 -0.00002 -0.00005 2.24942 D39 -1.83360 -0.00031 -0.00027 0.00000 -0.00028 -1.83387 D40 -2.13169 -0.00007 -0.00014 -0.00003 -0.00017 -2.13186 D41 -0.00725 0.00023 -0.00013 -0.00006 -0.00020 -0.00745 D42 2.19287 0.00013 -0.00038 -0.00004 -0.00042 2.19245 D43 0.10429 -0.00032 -0.00004 0.00000 -0.00004 0.10425 D44 -1.93107 -0.00003 -0.00004 -0.00004 -0.00007 -1.93114 D45 2.24388 -0.00009 0.00007 0.00003 0.00010 2.24398 D46 -0.27055 0.00053 0.00015 -0.00002 0.00013 -0.27042 D47 2.95883 -0.00107 -0.00054 0.00009 -0.00045 2.95839 D48 -1.56686 -0.00070 -0.00004 -0.00001 -0.00004 -1.56690 D49 -2.02268 -0.00004 0.00004 0.00003 0.00007 -2.02261 D50 3.13819 0.00066 -0.00001 -0.00002 -0.00004 3.13815 D51 0.08439 -0.00095 -0.00070 0.00008 -0.00062 0.08377 D52 1.84189 -0.00057 -0.00020 -0.00001 -0.00021 1.84167 D53 1.38606 0.00009 -0.00012 0.00002 -0.00010 1.38596 D54 -0.00720 0.00022 -0.00013 -0.00006 -0.00020 -0.00740 D55 -2.20008 0.00011 0.00014 -0.00013 0.00000 -2.20008 D56 1.98645 -0.00036 -0.00018 -0.00006 -0.00024 1.98620 D57 -0.20643 -0.00047 0.00009 -0.00014 -0.00004 -0.20648 D58 -2.25421 0.00062 -0.00040 -0.00007 -0.00046 -2.25468 D59 1.83609 0.00050 -0.00013 -0.00014 -0.00026 1.83583 D60 0.97957 0.00025 -0.00015 0.00001 -0.00014 0.97944 D61 3.13467 -0.00007 -0.00018 -0.00004 -0.00022 3.13444 D62 2.82615 0.00101 -0.00003 0.00002 -0.00001 2.82614 D63 -1.30194 0.00069 -0.00006 -0.00003 -0.00010 -1.30204 D64 -0.03994 0.00014 0.00002 0.00000 0.00002 -0.03992 D65 -1.51158 0.00044 -0.00004 -0.00006 -0.00009 -1.51168 D66 1.93010 0.00018 0.00015 0.00005 0.00021 1.93030 D67 1.42449 -0.00002 -0.00069 -0.00053 -0.00122 1.42328 D68 -0.04714 0.00028 -0.00075 -0.00058 -0.00133 -0.04847 D69 -2.88865 0.00002 -0.00056 -0.00047 -0.00103 -2.88968 D70 -1.73627 -0.00019 -0.00092 -0.00059 -0.00151 -1.73777 D71 3.07528 0.00010 -0.00098 -0.00064 -0.00162 3.07366 D72 0.23378 -0.00015 -0.00079 -0.00054 -0.00132 0.23246 D73 1.58137 0.00022 0.00056 0.00026 0.00082 1.58219 D74 -1.56546 0.00015 0.00036 0.00019 0.00055 -1.56491 D75 0.04059 -0.00020 0.00103 0.00061 0.00164 0.04223 D76 -3.10625 -0.00028 0.00083 0.00054 0.00137 -3.10488 D77 -3.08208 -0.00003 0.00125 0.00067 0.00193 -3.08015 D78 0.05427 -0.00011 0.00105 0.00060 0.00165 0.05593 D79 0.00381 -0.00012 0.00007 0.00003 0.00010 0.00392 D80 -1.34025 0.00034 -0.00002 -0.00002 -0.00004 -1.34029 D81 2.09101 0.00012 0.00017 0.00006 0.00022 2.09123 D82 1.35702 -0.00044 0.00024 0.00017 0.00041 1.35743 D83 0.01296 0.00003 0.00015 0.00012 0.00027 0.01323 D84 -2.83897 -0.00020 0.00034 0.00019 0.00053 -2.83844 D85 -2.10546 -0.00017 0.00010 0.00004 0.00015 -2.10531 D86 2.83367 0.00030 0.00001 0.00000 0.00000 2.83367 D87 -0.01826 0.00007 0.00020 0.00007 0.00027 -0.01799 D88 1.49704 -0.00030 0.00016 0.00009 0.00026 1.49730 D89 0.02835 -0.00041 0.00024 0.00033 0.00056 0.02891 D90 -3.09265 0.00007 0.00009 0.00023 0.00032 -3.09233 D91 -1.91536 -0.00008 -0.00009 0.00004 -0.00005 -1.91541 D92 2.89913 -0.00018 -0.00002 0.00027 0.00025 2.89939 D93 -0.22186 0.00030 -0.00017 0.00018 0.00001 -0.22185 D94 -1.23971 -0.00050 0.00021 -0.00017 0.00004 -1.23967 D95 1.90727 -0.00049 -0.00004 -0.00020 -0.00024 1.90703 D96 -1.58161 -0.00041 0.00018 -0.00018 0.00000 -1.58161 D97 1.56537 -0.00041 -0.00006 -0.00022 -0.00028 1.56509 D98 -0.03544 0.00050 0.00004 -0.00030 -0.00027 -0.03570 D99 3.11154 0.00050 -0.00021 -0.00034 -0.00054 3.11100 D100 3.08587 0.00004 0.00018 -0.00021 -0.00003 3.08584 D101 -0.05034 0.00004 -0.00006 -0.00024 -0.00030 -0.05064 D102 0.00045 -0.00020 -0.00069 -0.00017 -0.00086 -0.00041 D103 -3.13546 -0.00012 -0.00047 -0.00010 -0.00056 -3.13602 D104 3.13620 -0.00020 -0.00042 -0.00014 -0.00056 3.13564 D105 0.00029 -0.00012 -0.00020 -0.00006 -0.00026 0.00003 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003081 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.230272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004193 0.004427 -0.047785 2 1 0 -0.051462 0.019551 1.063282 3 1 0 1.075260 0.010864 -0.290371 4 6 0 -0.791563 -1.174898 -0.585701 5 1 0 -0.450939 -2.192204 -0.489727 6 6 0 -2.082010 -0.745149 -0.838660 7 1 0 -2.933073 -1.361813 -1.071296 8 6 0 -0.811623 1.152091 -0.619347 9 1 0 -0.480451 2.175440 -0.573650 10 6 0 -2.092660 0.694887 -0.863829 11 1 0 -2.952748 1.289881 -1.118911 12 6 0 -1.015578 -1.551072 -3.344426 13 6 0 -0.002990 -0.749803 -2.595042 14 6 0 -0.005588 0.619512 -2.638698 15 6 0 -1.027091 1.371431 -3.421001 16 6 0 -2.070405 0.553276 -4.123331 17 6 0 -2.065067 -0.779911 -4.088049 18 1 0 0.878780 -1.311803 -2.274210 19 1 0 0.866459 1.206335 -2.339398 20 1 0 -2.821991 1.134300 -4.663170 21 1 0 -2.811872 -1.394660 -4.596279 22 8 0 -1.015548 2.581339 -3.512158 23 8 0 -0.989113 -2.763533 -3.374940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112563 0.000000 3 H 1.098214 1.761237 0.000000 4 C 1.520982 2.166472 2.231205 0.000000 5 H 2.286404 2.731900 2.687478 1.077101 0.000000 6 C 2.353633 2.885355 3.292496 1.383447 2.208192 7 H 3.397310 3.842951 4.308227 2.203817 2.681186 8 C 1.519662 2.166041 2.229563 2.327318 3.366185 9 H 2.285763 2.740701 2.680648 3.364773 4.368550 10 C 2.353605 2.887270 3.291270 2.294843 3.342229 11 H 3.397529 3.846188 4.306647 3.321170 4.333570 12 C 3.785149 4.777475 4.017276 2.793252 2.979794 13 C 2.656583 3.738662 2.655701 2.200001 2.591048 14 C 2.662941 3.750562 2.655809 2.837685 3.566813 15 C 3.782967 4.784165 4.008974 3.818140 4.650142 16 C 4.606004 5.591239 4.988086 4.139668 4.833571 17 C 4.606600 5.588377 4.990926 3.747569 4.189022 18 H 2.730263 3.711699 2.392420 2.379044 2.393249 19 H 2.727558 3.718772 2.381440 3.390392 4.087406 20 H 5.528627 6.458387 5.964231 5.106936 5.839961 21 H 5.529599 6.453719 5.968764 4.496075 4.803525 22 O 4.436466 5.331686 4.621551 4.766932 5.678079 23 O 4.440521 5.321895 4.633950 3.215999 2.990068 6 7 8 9 10 6 C 0.000000 7 H 1.076431 0.000000 8 C 2.293796 3.320319 0.000000 9 H 3.341416 4.333032 1.076572 0.000000 10 C 1.440295 2.231446 1.381978 2.208044 0.000000 11 H 2.231159 2.652194 2.202945 2.682121 1.076492 12 C 2.840009 2.979887 3.843793 4.674447 3.515366 13 C 2.721621 3.358831 2.859101 3.587623 3.074239 14 C 3.068218 3.866854 2.238550 2.628845 2.740750 15 C 3.501607 4.077317 2.818475 3.008763 2.851715 16 C 3.532012 3.704954 3.771076 4.214214 3.262653 17 C 3.249619 3.192623 4.163610 4.857582 3.545615 18 H 3.338888 3.997465 3.415671 4.110995 3.852977 19 H 3.841090 4.758141 2.403638 2.423055 3.345933 20 H 4.325133 4.375441 4.516016 4.826070 3.893585 21 H 3.882559 3.527219 5.128638 5.861969 4.337586 22 O 4.398915 5.018283 3.233062 3.014284 3.425277 23 O 3.420675 3.324241 4.791337 5.700826 4.414087 11 12 13 14 15 11 H 0.000000 12 C 4.095920 0.000000 13 C 3.878189 1.492965 0.000000 14 C 3.383031 2.495910 1.370013 0.000000 15 C 3.002404 2.923529 2.496122 1.490252 0.000000 16 C 3.216778 2.479442 2.882341 2.544011 1.500383 17 C 3.726634 1.499697 2.546005 2.881052 2.480045 18 H 4.773267 2.188882 1.093753 2.155211 3.485286 19 H 4.010351 3.486465 2.155869 1.092890 2.186928 20 H 3.550081 3.494773 3.971620 3.506512 2.195651 21 H 4.395304 2.195056 3.508648 3.970421 3.495423 22 O 3.338899 4.135814 3.600400 2.373124 1.213392 23 O 5.037430 1.213134 2.373982 3.599218 4.135395 16 17 18 19 20 16 C 0.000000 17 C 1.333665 0.000000 18 H 3.949109 3.498451 0.000000 19 H 3.497724 3.949279 2.519011 0.000000 20 H 1.092656 2.137265 5.038478 4.360020 0.000000 21 H 2.137266 1.092671 4.361167 5.038731 2.529865 22 O 2.366283 3.568073 4.503060 2.609206 2.584954 23 O 3.567983 2.366634 2.609243 4.502815 4.495785 21 22 23 21 H 0.000000 22 O 4.495627 0.000000 23 O 2.586104 5.346699 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422010 0.077149 0.528954 2 1 0 3.490679 0.124216 0.223131 3 1 0 2.428622 0.071628 1.627135 4 6 0 1.650363 1.213125 -0.124886 5 1 0 1.761416 2.238796 0.184652 6 6 0 1.137717 0.752136 -1.324306 7 1 0 0.683194 1.342940 -2.100876 8 6 0 1.748683 -1.112091 -0.135659 9 1 0 1.927601 -2.126585 0.177063 10 6 0 1.194733 -0.687025 -1.328271 11 1 0 0.786936 -1.307215 -2.107951 12 6 0 -1.104696 1.429356 0.281498 13 6 0 -0.100434 0.685734 1.098460 14 6 0 -0.063693 -0.683762 1.106490 15 6 0 -1.011492 -1.492678 0.289065 16 6 0 -1.977930 -0.729954 -0.568489 17 6 0 -2.020089 0.603040 -0.571937 18 1 0 0.378121 1.277007 1.884385 19 1 0 0.458657 -1.240714 1.888387 20 1 0 -2.638903 -1.350842 -1.178006 21 1 0 -2.718912 1.177749 -1.184543 22 8 0 -1.027031 -2.705535 0.321548 23 8 0 -1.199024 2.638391 0.313589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623278 1.0399867 0.6803893 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5255299993 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000052 -0.000631 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439602529827E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0011 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 -0.000019437 -0.000002918 -0.000015704 2 1 0.000005531 0.000000856 -0.000000752 3 1 0.000007800 0.000000970 0.000006675 4 6 -0.006729392 -0.003620767 0.017152706 5 1 -0.000002176 -0.000000247 -0.000008031 6 6 0.000043719 0.000010526 -0.000028387 7 1 -0.000019702 0.000009950 0.000029308 8 6 -0.006191546 0.004080231 0.015497276 9 1 0.000000196 0.000001693 0.000010301 10 6 -0.000053159 0.000005562 0.000076066 11 1 0.000033411 0.000009319 -0.000046565 12 6 0.000024160 -0.000020413 -0.000020277 13 6 0.006718994 0.003669764 -0.017138288 14 6 0.006206682 -0.004154207 -0.015527213 15 6 0.000002153 0.000013459 0.000000289 16 6 -0.000008744 -0.000000153 0.000006976 17 6 -0.000014826 -0.000005817 -0.000008482 18 1 -0.000005930 -0.000024047 0.000011245 19 1 -0.000011506 0.000029807 0.000011471 20 1 -0.000004842 0.000011423 0.000008642 21 1 0.000001708 -0.000010601 0.000004629 22 8 0.000000936 0.000001314 -0.000002413 23 8 0.000015971 -0.000005704 -0.000019471 ------------------------------------------------------------------- Cartesian Forces: Max 0.017152706 RMS 0.004335544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012196065 RMS 0.001489668 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.99D-07 DEPred=-1.23D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.86D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00194 0.00354 0.00517 0.00957 0.01546 Eigenvalues --- 0.01599 0.01703 0.01976 0.02105 0.02318 Eigenvalues --- 0.02772 0.03001 0.03421 0.03459 0.03658 Eigenvalues --- 0.03801 0.04139 0.04663 0.05385 0.05729 Eigenvalues --- 0.06474 0.07045 0.07493 0.07745 0.07997 Eigenvalues --- 0.08410 0.09011 0.11500 0.12741 0.13456 Eigenvalues --- 0.14622 0.14814 0.15857 0.16002 0.16275 Eigenvalues --- 0.16986 0.19282 0.20325 0.26662 0.28962 Eigenvalues --- 0.31037 0.31427 0.31633 0.31803 0.32907 Eigenvalues --- 0.33717 0.33720 0.33800 0.34693 0.35049 Eigenvalues --- 0.35096 0.35613 0.38309 0.40644 0.44568 Eigenvalues --- 0.46212 0.48903 0.51931 0.60471 0.78720 Eigenvalues --- 0.871351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.35703906D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91126 -0.72125 -0.56355 0.42411 -0.05057 Iteration 1 RMS(Cart)= 0.00052271 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10244 0.00000 -0.00006 0.00001 -0.00004 2.10240 R2 2.07532 0.00001 0.00006 -0.00002 0.00004 2.07536 R3 2.87424 0.00052 0.00004 -0.00004 0.00000 2.87424 R4 2.87174 0.00058 0.00001 -0.00004 -0.00003 2.87171 R5 2.03543 0.00000 -0.00001 -0.00001 -0.00002 2.03541 R6 2.61434 -0.00099 0.00007 -0.00005 0.00002 2.61436 R7 4.15740 0.01220 0.00000 0.00000 0.00000 4.15740 R8 2.03416 -0.00021 0.00001 0.00000 0.00000 2.03416 R9 2.72176 0.00043 -0.00010 0.00000 -0.00009 2.72167 R10 5.14312 0.00447 -0.00014 0.00015 0.00000 5.14312 R11 5.63117 0.00085 0.00115 0.00055 0.00169 5.63286 R12 2.03443 0.00000 -0.00001 0.00000 -0.00001 2.03441 R13 2.61156 -0.00073 0.00007 -0.00004 0.00003 2.61159 R14 4.23025 0.01159 0.00000 0.00000 0.00000 4.23025 R15 2.03428 -0.00028 0.00002 -0.00001 0.00001 2.03428 R16 5.17927 0.00406 -0.00039 0.00008 -0.00032 5.17894 R17 5.38896 0.00183 0.00001 0.00000 0.00001 5.38897 R18 5.67372 -0.00016 -0.00015 -0.00022 -0.00036 5.67336 R19 2.82129 -0.00021 -0.00011 0.00003 -0.00008 2.82121 R20 2.83402 -0.00019 0.00006 0.00001 0.00007 2.83409 R21 2.29249 0.00001 -0.00001 0.00001 0.00000 2.29249 R22 2.58895 -0.00112 0.00000 0.00007 0.00007 2.58902 R23 2.06689 0.00001 -0.00001 0.00003 0.00003 2.06692 R24 2.81617 -0.00062 -0.00006 0.00004 -0.00002 2.81615 R25 2.06526 0.00001 -0.00002 0.00003 0.00001 2.06527 R26 2.83531 0.00014 0.00004 0.00001 0.00004 2.83536 R27 2.29298 0.00000 0.00002 -0.00002 -0.00001 2.29297 R28 2.52026 -0.00005 -0.00004 0.00009 0.00004 2.52031 R29 2.06482 0.00001 -0.00002 0.00001 -0.00001 2.06481 R30 2.06485 0.00000 -0.00002 0.00001 -0.00001 2.06484 A1 1.84346 0.00010 0.00001 -0.00002 -0.00002 1.84345 A2 1.91512 -0.00052 0.00006 -0.00002 0.00004 1.91515 A3 1.91610 -0.00052 0.00008 -0.00003 0.00006 1.91616 A4 2.02270 0.00005 -0.00007 0.00003 -0.00003 2.02266 A5 2.02202 0.00005 -0.00007 0.00002 -0.00005 2.02196 A6 1.74333 0.00075 0.00000 0.00002 0.00002 1.74335 A7 2.13573 0.00019 0.00000 0.00002 0.00002 2.13575 A8 1.88791 -0.00077 0.00001 -0.00002 -0.00001 1.88790 A9 2.22014 0.00054 0.00000 0.00000 0.00000 2.22014 A10 2.21310 -0.00077 -0.00015 0.00004 -0.00011 2.21299 A11 1.89724 0.00070 0.00000 0.00001 0.00001 1.89725 A12 0.93344 0.00317 0.00005 -0.00005 0.00000 0.93344 A13 2.16899 0.00019 0.00018 -0.00005 0.00013 2.16912 A14 2.05275 -0.00149 0.00018 0.00003 0.00021 2.05296 A15 1.56688 -0.00007 -0.00004 0.00003 -0.00002 1.56686 A16 1.25822 0.00121 -0.00018 -0.00002 -0.00020 1.25802 A17 2.13740 0.00014 0.00007 -0.00001 0.00005 2.13745 A18 1.89053 -0.00061 -0.00001 0.00000 -0.00001 1.89052 A19 2.22325 0.00045 -0.00004 0.00001 -0.00003 2.22322 A20 1.89740 0.00025 0.00004 -0.00002 0.00002 1.89742 A21 2.16840 0.00021 0.00021 -0.00002 0.00019 2.16859 A22 1.54898 -0.00021 0.00006 -0.00001 0.00004 1.54903 A23 1.82359 -0.00010 -0.00002 -0.00006 -0.00009 1.82350 A24 2.21389 -0.00033 -0.00023 0.00002 -0.00021 2.21368 A25 0.94935 0.00308 0.00013 -0.00002 0.00011 0.94945 A26 1.30133 0.00247 0.00020 0.00003 0.00022 1.30155 A27 2.06028 -0.00127 -0.00011 -0.00011 -0.00021 2.06006 A28 1.59025 0.00052 -0.00034 -0.00013 -0.00047 1.58978 A29 1.46588 -0.00038 -0.00068 -0.00042 -0.00110 1.46478 A30 1.66765 -0.00002 0.00111 0.00057 0.00167 1.66932 A31 2.03482 -0.00024 -0.00002 0.00000 -0.00001 2.03480 A32 2.13439 0.00016 0.00007 -0.00003 0.00004 2.13443 A33 2.11381 0.00008 -0.00005 0.00002 -0.00003 2.11378 A34 1.37632 -0.00020 0.00033 0.00013 0.00046 1.37677 A35 1.58820 -0.00009 -0.00005 -0.00006 -0.00011 1.58809 A36 2.01243 0.00011 -0.00007 0.00000 -0.00007 2.01237 A37 2.11664 0.00025 0.00000 0.00000 0.00000 2.11664 A38 2.00232 -0.00011 0.00006 -0.00008 -0.00002 2.00230 A39 2.12286 -0.00006 -0.00012 0.00006 -0.00005 2.12280 A40 1.57909 0.00037 0.00004 0.00004 0.00008 1.57917 A41 1.99929 0.00000 0.00001 -0.00008 -0.00006 1.99923 A42 2.12038 0.00040 0.00000 -0.00002 -0.00002 2.12036 A43 2.12520 -0.00008 -0.00016 0.00011 -0.00005 2.12514 A44 2.00401 -0.00026 0.00011 -0.00008 0.00004 2.00404 A45 1.60136 -0.00026 -0.00024 -0.00017 -0.00041 1.60095 A46 1.88334 -0.00027 0.00016 0.00012 0.00028 1.88362 A47 1.59422 0.00092 -0.00014 0.00003 -0.00011 1.59411 A48 1.46874 -0.00033 -0.00014 -0.00017 -0.00031 1.46842 A49 1.66171 -0.00023 0.00005 0.00011 0.00016 1.66186 A50 2.03447 -0.00042 -0.00001 0.00000 -0.00001 2.03446 A51 2.13652 0.00055 0.00004 -0.00001 0.00002 2.13654 A52 2.11201 -0.00013 -0.00002 0.00001 -0.00001 2.11200 A53 2.12932 0.00018 -0.00002 0.00000 -0.00002 2.12931 A54 2.00382 -0.00010 -0.00002 -0.00003 -0.00005 2.00377 A55 2.15003 -0.00008 0.00004 0.00002 0.00006 2.15010 A56 2.12933 -0.00015 -0.00002 -0.00002 -0.00004 2.12930 A57 2.00383 0.00006 -0.00003 -0.00001 -0.00004 2.00378 A58 2.15001 0.00009 0.00004 0.00003 0.00008 2.15009 D1 -1.26277 0.00025 0.00017 -0.00005 0.00012 -1.26265 D2 1.60039 0.00017 0.00018 -0.00004 0.00014 1.60052 D3 0.82251 0.00003 0.00017 -0.00007 0.00010 0.82261 D4 -2.59752 -0.00006 0.00018 -0.00006 0.00012 -2.59740 D5 3.00789 0.00066 0.00006 -0.00002 0.00003 3.00792 D6 -0.41214 0.00057 0.00006 -0.00001 0.00005 -0.41209 D7 1.28790 -0.00024 -0.00013 0.00002 -0.00011 1.28780 D8 -1.60260 -0.00018 -0.00019 0.00006 -0.00014 -1.60274 D9 -0.79766 -0.00001 -0.00015 0.00006 -0.00009 -0.79775 D10 2.59502 0.00005 -0.00022 0.00009 -0.00012 2.59490 D11 -2.98350 -0.00064 -0.00004 0.00000 -0.00004 -2.98354 D12 0.40918 -0.00059 -0.00010 0.00003 -0.00006 0.40911 D13 -2.95424 0.00106 0.00033 -0.00002 0.00031 -2.95393 D14 0.27895 -0.00039 -0.00002 -0.00001 -0.00002 0.27893 D15 1.59105 0.00065 -0.00004 -0.00001 -0.00006 1.59099 D16 -0.10840 0.00088 0.00034 -0.00001 0.00033 -0.10808 D17 3.12478 -0.00056 -0.00001 0.00000 0.00000 3.12478 D18 -1.84631 0.00047 -0.00003 0.00000 -0.00003 -1.84634 D19 -1.17143 -0.00269 -0.00019 0.00010 -0.00009 -1.17153 D20 1.86512 -0.00101 0.00019 0.00009 0.00028 1.86540 D21 -0.06445 0.00031 -0.00006 0.00006 0.00000 -0.06445 D22 -0.00568 -0.00010 -0.00005 0.00003 -0.00002 -0.00570 D23 3.05149 0.00141 0.00011 -0.00016 -0.00005 3.05145 D24 0.89351 0.00311 0.00011 0.00000 0.00011 0.89362 D25 1.36090 0.00257 0.00017 0.00003 0.00020 1.36110 D26 -3.05852 -0.00144 -0.00036 0.00003 -0.00033 -3.05885 D27 -0.00135 0.00007 -0.00020 -0.00015 -0.00035 -0.00170 D28 -2.15934 0.00177 -0.00020 0.00001 -0.00019 -2.15953 D29 -1.69195 0.00123 -0.00014 0.00004 -0.00011 -1.69206 D30 -0.89546 -0.00333 -0.00008 0.00007 -0.00001 -0.89547 D31 2.16171 -0.00182 0.00008 -0.00011 -0.00004 2.16167 D32 0.00372 -0.00012 0.00008 0.00004 0.00012 0.00385 D33 0.47111 -0.00066 0.00013 0.00008 0.00021 0.47132 D34 2.16692 0.00001 -0.00015 -0.00010 -0.00025 2.16667 D35 -1.99185 0.00031 -0.00017 -0.00010 -0.00027 -1.99212 D36 0.20804 0.00022 -0.00036 -0.00006 -0.00042 0.20762 D37 0.12500 -0.00052 0.00013 -0.00012 0.00001 0.12502 D38 2.24942 -0.00022 0.00011 -0.00012 -0.00001 2.24941 D39 -1.83387 -0.00031 -0.00008 -0.00008 -0.00016 -1.83403 D40 -2.13186 -0.00007 -0.00013 -0.00009 -0.00022 -2.13208 D41 -0.00745 0.00023 -0.00015 -0.00009 -0.00024 -0.00769 D42 2.19245 0.00014 -0.00034 -0.00005 -0.00039 2.19205 D43 0.10425 -0.00032 0.00009 -0.00010 -0.00002 0.10423 D44 -1.93114 -0.00004 0.00005 -0.00014 -0.00009 -1.93123 D45 2.24398 -0.00009 0.00021 -0.00010 0.00011 2.24409 D46 -0.27042 0.00052 0.00009 -0.00003 0.00005 -0.27037 D47 2.95839 -0.00107 -0.00010 0.00016 0.00005 2.95844 D48 -1.56690 -0.00069 -0.00003 -0.00002 -0.00005 -1.56695 D49 -2.02261 -0.00004 0.00006 0.00002 0.00009 -2.02252 D50 3.13815 0.00066 0.00000 0.00001 0.00001 3.13816 D51 0.08377 -0.00094 -0.00019 0.00020 0.00001 0.08378 D52 1.84167 -0.00056 -0.00012 0.00002 -0.00009 1.84158 D53 1.38596 0.00009 -0.00002 0.00006 0.00004 1.38600 D54 -0.00740 0.00023 -0.00015 -0.00009 -0.00024 -0.00764 D55 -2.20008 0.00010 0.00001 -0.00021 -0.00020 -2.20028 D56 1.98620 -0.00036 -0.00019 -0.00009 -0.00029 1.98592 D57 -0.20648 -0.00048 -0.00003 -0.00021 -0.00025 -0.20672 D58 -2.25468 0.00062 -0.00040 -0.00001 -0.00041 -2.25509 D59 1.83583 0.00050 -0.00024 -0.00013 -0.00037 1.83546 D60 0.97944 0.00025 -0.00008 -0.00003 -0.00012 0.97932 D61 3.13444 -0.00006 -0.00017 -0.00006 -0.00023 3.13421 D62 2.82614 0.00100 0.00000 -0.00003 -0.00003 2.82611 D63 -1.30204 0.00069 -0.00008 -0.00006 -0.00015 -1.30218 D64 -0.03992 0.00014 -0.00003 0.00004 0.00001 -0.03991 D65 -1.51168 0.00044 -0.00017 0.00003 -0.00014 -1.51182 D66 1.93030 0.00018 0.00003 0.00010 0.00013 1.93044 D67 1.42328 -0.00001 -0.00097 -0.00049 -0.00145 1.42182 D68 -0.04847 0.00028 -0.00111 -0.00050 -0.00161 -0.05009 D69 -2.88968 0.00002 -0.00090 -0.00043 -0.00134 -2.89102 D70 -1.73777 -0.00019 -0.00113 -0.00054 -0.00168 -1.73945 D71 3.07366 0.00011 -0.00128 -0.00056 -0.00183 3.07183 D72 0.23246 -0.00015 -0.00107 -0.00049 -0.00156 0.23090 D73 1.58219 0.00021 0.00056 0.00010 0.00066 1.58285 D74 -1.56491 0.00014 0.00041 0.00008 0.00049 -1.56442 D75 0.04223 -0.00021 0.00129 0.00045 0.00174 0.04397 D76 -3.10488 -0.00028 0.00114 0.00043 0.00157 -3.10331 D77 -3.08015 -0.00004 0.00145 0.00051 0.00196 -3.07819 D78 0.05593 -0.00011 0.00130 0.00049 0.00179 0.05772 D79 0.00392 -0.00012 0.00008 0.00005 0.00013 0.00404 D80 -1.34029 0.00034 -0.00011 0.00005 -0.00005 -1.34035 D81 2.09123 0.00012 0.00006 0.00002 0.00009 2.09132 D82 1.35743 -0.00044 0.00044 0.00016 0.00060 1.35803 D83 0.01323 0.00003 0.00025 0.00017 0.00041 0.01364 D84 -2.83844 -0.00020 0.00042 0.00014 0.00055 -2.83788 D85 -2.10531 -0.00017 0.00025 0.00006 0.00031 -2.10500 D86 2.83367 0.00030 0.00006 0.00007 0.00013 2.83379 D87 -0.01799 0.00007 0.00023 0.00004 0.00027 -0.01773 D88 1.49730 -0.00031 0.00026 0.00005 0.00032 1.49762 D89 0.02891 -0.00041 0.00049 0.00023 0.00072 0.02963 D90 -3.09233 0.00007 0.00023 0.00020 0.00043 -3.09190 D91 -1.91541 -0.00007 0.00006 0.00011 0.00018 -1.91523 D92 2.89939 -0.00018 0.00029 0.00029 0.00058 2.89997 D93 -0.22185 0.00030 0.00003 0.00026 0.00029 -0.22156 D94 -1.23967 -0.00050 -0.00004 -0.00023 -0.00026 -1.23993 D95 1.90703 -0.00050 -0.00028 -0.00023 -0.00051 1.90652 D96 -1.58161 -0.00041 -0.00009 -0.00024 -0.00033 -1.58194 D97 1.56509 -0.00041 -0.00033 -0.00024 -0.00057 1.56452 D98 -0.03570 0.00050 -0.00032 -0.00029 -0.00061 -0.03631 D99 3.11100 0.00050 -0.00056 -0.00029 -0.00086 3.11014 D100 3.08584 0.00004 -0.00006 -0.00026 -0.00032 3.08552 D101 -0.05064 0.00004 -0.00030 -0.00027 -0.00057 -0.05121 D102 -0.00041 -0.00019 -0.00059 -0.00006 -0.00065 -0.00106 D103 -3.13602 -0.00012 -0.00042 -0.00004 -0.00046 -3.13649 D104 3.13564 -0.00020 -0.00033 -0.00005 -0.00038 3.13526 D105 0.00003 -0.00012 -0.00016 -0.00004 -0.00020 -0.00017 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003667 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-1.065300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004003 0.004285 -0.047691 2 1 0 -0.051682 0.019349 1.063352 3 1 0 1.075101 0.010547 -0.290231 4 6 0 -0.791898 -1.174872 -0.585756 5 1 0 -0.451498 -2.192240 -0.489771 6 6 0 -2.082229 -0.744847 -0.838908 7 1 0 -2.933372 -1.361448 -1.071423 8 6 0 -0.811515 1.152128 -0.619278 9 1 0 -0.480214 2.175422 -0.573480 10 6 0 -2.092601 0.695143 -0.864014 11 1 0 -2.952418 1.290482 -1.119220 12 6 0 -1.014932 -1.551144 -3.344893 13 6 0 -0.002909 -0.749778 -2.594934 14 6 0 -0.005584 0.619569 -2.638675 15 6 0 -1.026964 1.371353 -3.421254 16 6 0 -2.070642 0.553098 -4.122979 17 6 0 -2.065291 -0.780107 -4.087493 18 1 0 0.878827 -1.311655 -2.273747 19 1 0 0.866439 1.206414 -2.339326 20 1 0 -2.822590 1.134101 -4.662327 21 1 0 -2.812539 -1.394991 -4.594894 22 8 0 -1.015260 2.581221 -3.512873 23 8 0 -0.987311 -2.763542 -3.376881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112540 0.000000 3 H 1.098233 1.761222 0.000000 4 C 1.520981 2.166481 2.231196 0.000000 5 H 2.286404 2.731881 2.687488 1.077091 0.000000 6 C 2.353632 2.885431 3.292476 1.383460 2.208196 7 H 3.397267 3.842916 4.308188 2.203768 2.681088 8 C 1.519646 2.166052 2.229529 2.327324 3.366182 9 H 2.285772 2.740714 2.680657 3.364783 4.368559 10 C 2.353596 2.887350 3.291236 2.294823 3.342194 11 H 3.397484 3.846254 4.306549 3.321204 4.333608 12 C 3.785384 4.777753 4.017222 2.793594 2.979964 13 C 2.656521 3.738581 2.655532 2.200001 2.591069 14 C 2.663055 3.750653 2.655932 2.837743 3.566917 15 C 3.783212 4.784431 4.009211 3.818189 4.650156 16 C 4.605791 5.590985 4.987987 4.139204 4.833084 17 C 4.606218 5.587929 4.990630 3.746936 4.188323 18 H 2.729898 3.711286 2.391877 2.378938 2.393275 19 H 2.727728 3.718909 2.381686 3.390518 4.087623 20 H 5.528198 6.457864 5.964025 5.106222 5.839250 21 H 5.528827 6.452785 5.968199 4.494956 4.802307 22 O 4.437001 5.332308 4.622055 4.767194 5.678284 23 O 4.441517 5.323115 4.634277 3.217521 2.991468 6 7 8 9 10 6 C 0.000000 7 H 1.076432 0.000000 8 C 2.293788 3.320358 0.000000 9 H 3.341388 4.333057 1.076564 0.000000 10 C 1.440246 2.231475 1.381996 2.208037 0.000000 11 H 2.231225 2.652429 2.202850 2.681929 1.076496 12 C 2.840634 2.980783 3.844221 4.674821 3.515955 13 C 2.721622 3.358994 2.859074 3.587602 3.074198 14 C 3.068102 3.866866 2.238550 2.628875 2.740579 15 C 3.501485 4.077291 2.818785 3.009199 2.851722 16 C 3.531277 3.704292 3.770962 4.214301 3.262132 17 C 3.248821 3.191896 4.163412 4.857562 3.545127 18 H 3.338846 3.997615 3.415370 4.110670 3.852788 19 H 3.841005 4.758157 2.403548 2.422945 3.345723 20 H 4.324016 4.374315 4.515638 4.825945 3.892653 21 H 3.881169 3.525702 5.128102 5.861685 4.336638 22 O 4.399005 5.018414 3.233684 3.015125 3.425552 23 O 3.422760 3.326884 4.792468 5.701717 4.415730 11 12 13 14 15 11 H 0.000000 12 C 4.096622 0.000000 13 C 3.878143 1.492923 0.000000 14 C 3.382706 2.495901 1.370048 0.000000 15 C 3.002212 2.923519 2.496134 1.490243 0.000000 16 C 3.216182 2.479471 2.882347 2.544020 1.500407 17 C 3.726255 1.499735 2.545991 2.881069 2.480076 18 H 4.773100 2.188843 1.093767 2.155222 3.485304 19 H 4.009912 3.486381 2.155873 1.092896 2.186949 20 H 3.548932 3.494825 3.971614 3.506484 2.195637 21 H 4.394501 2.195057 3.508584 3.970421 3.495478 22 O 3.338886 4.135778 3.600419 2.373130 1.213389 23 O 5.039225 1.213135 2.373971 3.599192 4.135323 16 17 18 19 20 16 C 0.000000 17 C 1.333688 0.000000 18 H 3.949219 3.498578 0.000000 19 H 3.497811 3.949354 2.518954 0.000000 20 H 1.092652 2.137318 5.038604 4.360103 0.000000 21 H 2.137327 1.092665 4.361290 5.038827 2.530011 22 O 2.366293 3.568092 4.503053 2.609233 2.584926 23 O 3.567965 2.366649 2.609090 4.502606 4.495803 21 22 23 21 H 0.000000 22 O 4.495692 0.000000 23 O 2.586106 5.346566 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421955 0.081902 0.529043 2 1 0 3.490567 0.130891 0.223407 3 1 0 2.428387 0.076918 1.627246 4 6 0 1.648198 1.216078 -0.125425 5 1 0 1.757261 2.242108 0.183593 6 6 0 1.136507 0.753487 -1.324651 7 1 0 0.681169 1.343156 -2.101608 8 6 0 1.751005 -1.108954 -0.135042 9 1 0 1.931841 -2.122958 0.178139 10 6 0 1.196284 -0.685514 -1.327894 11 1 0 0.789750 -1.307043 -2.107173 12 6 0 -1.107524 1.427472 0.281359 13 6 0 -0.101635 0.685878 1.098086 14 6 0 -0.062484 -0.683584 1.106500 15 6 0 -1.008873 -1.494371 0.289312 16 6 0 -1.976026 -0.733562 -0.569178 17 6 0 -2.020428 0.599381 -0.573087 18 1 0 0.376013 1.278172 1.883813 19 1 0 0.460765 -1.239351 1.888647 20 1 0 -2.635337 -1.355807 -1.179102 21 1 0 -2.719476 1.172793 -1.186641 22 8 0 -1.022610 -2.707230 0.322434 23 8 0 -1.205243 2.636210 0.314509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0622841 1.0398055 0.6803686 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5189249659 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000067 -0.000929 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439600570269E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0011 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 0.000000037 -0.000003444 -0.000027370 2 1 0.000002045 0.000001086 0.000007879 3 1 0.000003472 0.000000935 0.000010179 4 6 -0.006736934 -0.003612446 0.017131349 5 1 -0.000000175 -0.000002121 -0.000005253 6 6 0.000042269 -0.000026954 -0.000007648 7 1 -0.000021453 0.000019262 0.000015839 8 6 -0.006200217 0.004072068 0.015480865 9 1 0.000003611 0.000003077 0.000012475 10 6 -0.000046495 0.000046531 0.000077325 11 1 0.000022938 -0.000004300 -0.000046817 12 6 -0.000008558 -0.000014540 -0.000036557 13 6 0.006744065 0.003696194 -0.017126770 14 6 0.006221810 -0.004182787 -0.015520655 15 6 -0.000018670 0.000002157 -0.000000034 16 6 -0.000004529 -0.000025600 0.000023720 17 6 0.000002843 0.000016772 -0.000004030 18 1 -0.000005939 -0.000022050 0.000004135 19 1 -0.000017107 0.000030987 0.000013695 20 1 -0.000006265 0.000005607 0.000007271 21 1 0.000004568 -0.000004262 -0.000003144 22 8 0.000006853 0.000001615 -0.000004057 23 8 0.000011830 0.000002215 -0.000002395 ------------------------------------------------------------------- Cartesian Forces: Max 0.017131349 RMS 0.004334212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012189720 RMS 0.001488907 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.96D-07 DEPred=-1.07D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 6.65D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00180 0.00293 0.00500 0.00870 0.01427 Eigenvalues --- 0.01566 0.01666 0.01933 0.02068 0.02304 Eigenvalues --- 0.02591 0.02993 0.03416 0.03469 0.03572 Eigenvalues --- 0.03756 0.04112 0.04646 0.05474 0.05733 Eigenvalues --- 0.06527 0.06791 0.07517 0.07861 0.07991 Eigenvalues --- 0.08631 0.09015 0.11510 0.12467 0.13562 Eigenvalues --- 0.14637 0.14846 0.15684 0.16000 0.16032 Eigenvalues --- 0.17082 0.19215 0.20246 0.26686 0.28959 Eigenvalues --- 0.31076 0.31381 0.31670 0.31797 0.33541 Eigenvalues --- 0.33717 0.33729 0.33830 0.34561 0.35058 Eigenvalues --- 0.35091 0.36372 0.38227 0.40945 0.44647 Eigenvalues --- 0.46192 0.49489 0.52776 0.60868 0.79215 Eigenvalues --- 0.871071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.35536219D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40322 -1.50396 -0.66687 0.97482 -0.20721 Iteration 1 RMS(Cart)= 0.00063567 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10240 0.00001 -0.00002 0.00003 0.00001 2.10240 R2 2.07536 0.00000 0.00003 0.00000 0.00003 2.07539 R3 2.87424 0.00053 -0.00006 0.00005 -0.00001 2.87423 R4 2.87171 0.00058 -0.00006 0.00005 -0.00001 2.87171 R5 2.03541 0.00000 -0.00002 0.00001 -0.00001 2.03540 R6 2.61436 -0.00100 -0.00002 0.00001 0.00000 2.61436 R7 4.15740 0.01219 0.00000 0.00000 0.00000 4.15740 R8 2.03416 -0.00021 0.00001 0.00000 0.00000 2.03417 R9 2.72167 0.00045 -0.00008 0.00006 -0.00001 2.72166 R10 5.14312 0.00447 0.00006 0.00016 0.00022 5.14334 R11 5.63286 0.00084 0.00170 0.00038 0.00208 5.63494 R12 2.03441 0.00000 -0.00001 0.00001 0.00001 2.03442 R13 2.61159 -0.00073 0.00001 0.00001 0.00002 2.61162 R14 4.23025 0.01158 0.00000 0.00000 0.00000 4.23025 R15 2.03428 -0.00028 -0.00002 0.00000 -0.00002 2.03426 R16 5.17894 0.00407 -0.00006 0.00001 -0.00006 5.17889 R17 5.38897 0.00182 0.00016 -0.00019 -0.00003 5.38894 R18 5.67336 -0.00016 -0.00077 -0.00027 -0.00105 5.67231 R19 2.82121 -0.00020 -0.00002 0.00001 -0.00001 2.82121 R20 2.83409 -0.00020 0.00007 -0.00004 0.00003 2.83412 R21 2.29249 0.00000 0.00001 -0.00002 -0.00001 2.29248 R22 2.58902 -0.00115 0.00004 -0.00013 -0.00009 2.58893 R23 2.06692 0.00001 0.00006 -0.00002 0.00004 2.06696 R24 2.81615 -0.00062 0.00003 0.00001 0.00004 2.81619 R25 2.06527 0.00001 0.00005 -0.00003 0.00002 2.06529 R26 2.83536 0.00012 0.00005 -0.00002 0.00003 2.83538 R27 2.29297 0.00000 -0.00004 0.00003 0.00000 2.29297 R28 2.52031 -0.00008 -0.00003 -0.00001 -0.00004 2.52027 R29 2.06481 0.00000 -0.00001 0.00001 0.00000 2.06481 R30 2.06484 0.00000 -0.00002 0.00000 -0.00002 2.06482 A1 1.84345 0.00010 -0.00009 -0.00001 -0.00010 1.84335 A2 1.91515 -0.00052 0.00004 -0.00001 0.00002 1.91518 A3 1.91616 -0.00052 0.00003 -0.00001 0.00002 1.91618 A4 2.02266 0.00005 0.00002 0.00003 0.00005 2.02271 A5 2.02196 0.00005 -0.00001 0.00002 0.00001 2.02198 A6 1.74335 0.00075 0.00002 -0.00002 0.00000 1.74336 A7 2.13575 0.00019 0.00007 -0.00002 0.00005 2.13580 A8 1.88790 -0.00077 -0.00003 0.00001 -0.00003 1.88787 A9 2.22014 0.00054 -0.00001 0.00001 -0.00001 2.22014 A10 2.21299 -0.00077 -0.00012 0.00010 -0.00002 2.21297 A11 1.89725 0.00070 0.00005 0.00000 0.00005 1.89730 A12 0.93344 0.00316 -0.00002 -0.00005 -0.00007 0.93337 A13 2.16912 0.00019 0.00010 -0.00011 -0.00001 2.16911 A14 2.05296 -0.00148 0.00017 0.00003 0.00020 2.05315 A15 1.56686 -0.00007 0.00007 -0.00001 0.00006 1.56692 A16 1.25802 0.00120 -0.00015 -0.00002 -0.00017 1.25785 A17 2.13745 0.00013 0.00000 -0.00003 -0.00003 2.13742 A18 1.89052 -0.00061 0.00000 0.00001 0.00001 1.89053 A19 2.22322 0.00045 -0.00003 0.00001 -0.00002 2.22320 A20 1.89742 0.00024 -0.00004 -0.00001 -0.00005 1.89737 A21 2.16859 0.00020 0.00021 -0.00007 0.00014 2.16873 A22 1.54903 -0.00021 -0.00005 -0.00003 -0.00007 1.54895 A23 1.82350 -0.00011 -0.00017 -0.00007 -0.00024 1.82326 A24 2.21368 -0.00032 -0.00021 0.00007 -0.00014 2.21355 A25 0.94945 0.00308 0.00002 0.00000 0.00002 0.94947 A26 1.30155 0.00247 0.00012 0.00005 0.00017 1.30172 A27 2.06006 -0.00126 -0.00050 -0.00004 -0.00053 2.05953 A28 1.58978 0.00053 -0.00048 -0.00006 -0.00054 1.58924 A29 1.46478 -0.00038 -0.00098 -0.00037 -0.00134 1.46344 A30 1.66932 -0.00002 0.00146 0.00042 0.00188 1.67120 A31 2.03480 -0.00024 0.00001 0.00001 0.00002 2.03483 A32 2.13443 0.00015 0.00001 -0.00005 -0.00004 2.13439 A33 2.11378 0.00008 -0.00002 0.00004 0.00002 2.11380 A34 1.37677 -0.00020 0.00046 0.00007 0.00053 1.37730 A35 1.58809 -0.00008 -0.00012 -0.00005 -0.00017 1.58792 A36 2.01237 0.00011 -0.00014 0.00002 -0.00013 2.01224 A37 2.11664 0.00025 -0.00002 0.00001 -0.00001 2.11663 A38 2.00230 -0.00011 -0.00015 -0.00001 -0.00015 2.00215 A39 2.12280 -0.00006 0.00011 -0.00001 0.00010 2.12290 A40 1.57917 0.00037 0.00010 0.00009 0.00018 1.57935 A41 1.99923 0.00000 -0.00023 -0.00011 -0.00033 1.99890 A42 2.12036 0.00039 -0.00004 -0.00002 -0.00006 2.12031 A43 2.12514 -0.00007 0.00017 0.00002 0.00019 2.12533 A44 2.00404 -0.00025 -0.00013 0.00002 -0.00011 2.00394 A45 1.60095 -0.00026 -0.00044 -0.00012 -0.00056 1.60039 A46 1.88362 -0.00027 0.00030 0.00007 0.00037 1.88399 A47 1.59411 0.00092 -0.00004 0.00008 0.00003 1.59414 A48 1.46842 -0.00033 -0.00040 -0.00013 -0.00053 1.46789 A49 1.66186 -0.00022 0.00020 0.00007 0.00026 1.66213 A50 2.03446 -0.00042 0.00001 0.00002 0.00002 2.03449 A51 2.13654 0.00054 0.00001 -0.00003 -0.00002 2.13652 A52 2.11200 -0.00013 -0.00002 0.00002 0.00000 2.11200 A53 2.12931 0.00018 0.00000 -0.00001 -0.00001 2.12929 A54 2.00377 -0.00010 -0.00009 0.00003 -0.00006 2.00371 A55 2.15010 -0.00009 0.00009 -0.00002 0.00007 2.15017 A56 2.12930 -0.00014 -0.00005 -0.00003 -0.00007 2.12922 A57 2.00378 0.00007 -0.00008 0.00004 -0.00003 2.00375 A58 2.15009 0.00008 0.00012 -0.00002 0.00011 2.15020 D1 -1.26265 0.00025 0.00001 -0.00003 -0.00002 -1.26267 D2 1.60052 0.00016 0.00009 -0.00005 0.00004 1.60057 D3 0.82261 0.00003 -0.00007 -0.00003 -0.00010 0.82251 D4 -2.59740 -0.00006 0.00001 -0.00005 -0.00004 -2.59744 D5 3.00792 0.00066 -0.00006 0.00000 -0.00006 3.00786 D6 -0.41209 0.00057 0.00003 -0.00002 0.00001 -0.41209 D7 1.28780 -0.00023 -0.00013 0.00002 -0.00011 1.28768 D8 -1.60274 -0.00018 -0.00003 0.00005 0.00002 -1.60272 D9 -0.79775 -0.00001 -0.00003 0.00002 -0.00001 -0.79776 D10 2.59490 0.00005 0.00007 0.00005 0.00012 2.59502 D11 -2.98354 -0.00064 -0.00007 -0.00001 -0.00008 -2.98362 D12 0.40911 -0.00058 0.00003 0.00002 0.00006 0.40917 D13 -2.95393 0.00106 0.00027 -0.00007 0.00019 -2.95374 D14 0.27893 -0.00038 -0.00007 0.00002 -0.00005 0.27888 D15 1.59099 0.00064 -0.00003 -0.00002 -0.00005 1.59094 D16 -0.10808 0.00088 0.00037 -0.00010 0.00027 -0.10780 D17 3.12478 -0.00056 0.00004 -0.00001 0.00003 3.12481 D18 -1.84634 0.00047 0.00008 -0.00005 0.00003 -1.84631 D19 -1.17153 -0.00268 -0.00007 0.00014 0.00008 -1.17145 D20 1.86540 -0.00102 0.00031 0.00004 0.00036 1.86576 D21 -0.06445 0.00031 -0.00002 0.00012 0.00010 -0.06435 D22 -0.00570 -0.00010 0.00008 -0.00001 0.00008 -0.00562 D23 3.05145 0.00141 -0.00049 -0.00011 -0.00060 3.05085 D24 0.89362 0.00311 0.00010 -0.00001 0.00008 0.89370 D25 1.36110 0.00257 0.00016 0.00003 0.00018 1.36128 D26 -3.05885 -0.00143 -0.00023 0.00007 -0.00015 -3.05900 D27 -0.00170 0.00007 -0.00080 -0.00003 -0.00083 -0.00254 D28 -2.15953 0.00177 -0.00021 0.00007 -0.00015 -2.15968 D29 -1.69206 0.00123 -0.00015 0.00011 -0.00005 -1.69210 D30 -0.89547 -0.00332 0.00009 0.00005 0.00015 -0.89533 D31 2.16167 -0.00182 -0.00048 -0.00005 -0.00053 2.16114 D32 0.00385 -0.00012 0.00010 0.00005 0.00015 0.00400 D33 0.47132 -0.00066 0.00017 0.00008 0.00025 0.47157 D34 2.16667 0.00001 -0.00019 -0.00013 -0.00032 2.16636 D35 -1.99212 0.00031 -0.00023 -0.00012 -0.00034 -1.99247 D36 0.20762 0.00022 -0.00022 -0.00015 -0.00038 0.20725 D37 0.12502 -0.00052 0.00006 -0.00023 -0.00016 0.12485 D38 2.24941 -0.00023 0.00002 -0.00021 -0.00019 2.24922 D39 -1.83403 -0.00031 0.00003 -0.00025 -0.00022 -1.83426 D40 -2.13208 -0.00007 -0.00017 -0.00010 -0.00027 -2.13235 D41 -0.00769 0.00023 -0.00021 -0.00009 -0.00030 -0.00799 D42 2.19205 0.00014 -0.00021 -0.00013 -0.00033 2.19172 D43 0.10423 -0.00032 0.00003 -0.00019 -0.00016 0.10407 D44 -1.93123 -0.00004 -0.00007 -0.00022 -0.00029 -1.93152 D45 2.24409 -0.00010 0.00010 -0.00022 -0.00011 2.24397 D46 -0.27037 0.00052 -0.00007 -0.00001 -0.00008 -0.27045 D47 2.95844 -0.00106 0.00050 0.00010 0.00060 2.95904 D48 -1.56695 -0.00069 -0.00005 0.00001 -0.00004 -1.56698 D49 -2.02252 -0.00003 0.00007 0.00005 0.00012 -2.02241 D50 3.13816 0.00065 0.00004 0.00003 0.00006 3.13822 D51 0.08378 -0.00093 0.00060 0.00014 0.00075 0.08453 D52 1.84158 -0.00056 0.00005 0.00005 0.00011 1.84169 D53 1.38600 0.00010 0.00017 0.00008 0.00026 1.38626 D54 -0.00764 0.00022 -0.00021 -0.00009 -0.00030 -0.00794 D55 -2.20028 0.00010 -0.00038 -0.00012 -0.00050 -2.20078 D56 1.98592 -0.00036 -0.00023 -0.00009 -0.00031 1.98560 D57 -0.20672 -0.00049 -0.00040 -0.00012 -0.00052 -0.20724 D58 -2.25509 0.00063 -0.00022 0.00003 -0.00020 -2.25529 D59 1.83546 0.00050 -0.00040 -0.00001 -0.00040 1.83505 D60 0.97932 0.00025 -0.00004 -0.00005 -0.00009 0.97923 D61 3.13421 -0.00006 -0.00017 -0.00006 -0.00022 3.13399 D62 2.82611 0.00100 -0.00003 -0.00003 -0.00006 2.82605 D63 -1.30218 0.00069 -0.00015 -0.00005 -0.00020 -1.30238 D64 -0.03991 0.00014 0.00000 0.00008 0.00007 -0.03984 D65 -1.51182 0.00044 -0.00016 0.00009 -0.00006 -1.51188 D66 1.93044 0.00018 0.00003 0.00012 0.00015 1.93059 D67 1.42182 -0.00001 -0.00134 -0.00037 -0.00170 1.42012 D68 -0.05009 0.00029 -0.00149 -0.00035 -0.00184 -0.05192 D69 -2.89102 0.00003 -0.00130 -0.00032 -0.00162 -2.89264 D70 -1.73945 -0.00018 -0.00143 -0.00038 -0.00181 -1.74126 D71 3.07183 0.00011 -0.00158 -0.00036 -0.00194 3.06988 D72 0.23090 -0.00014 -0.00140 -0.00033 -0.00173 0.22917 D73 1.58285 0.00022 0.00039 0.00001 0.00039 1.58325 D74 -1.56442 0.00014 0.00034 -0.00004 0.00030 -1.56412 D75 0.04397 -0.00021 0.00142 0.00026 0.00168 0.04565 D76 -3.10331 -0.00029 0.00138 0.00021 0.00159 -3.10171 D77 -3.07819 -0.00005 0.00151 0.00027 0.00179 -3.07641 D78 0.05772 -0.00012 0.00147 0.00022 0.00170 0.05941 D79 0.00404 -0.00012 0.00011 0.00005 0.00016 0.00420 D80 -1.34035 0.00035 -0.00005 0.00008 0.00003 -1.34031 D81 2.09132 0.00012 -0.00004 -0.00002 -0.00006 2.09126 D82 1.35803 -0.00044 0.00058 0.00010 0.00068 1.35871 D83 0.01364 0.00003 0.00042 0.00013 0.00055 0.01419 D84 -2.83788 -0.00020 0.00043 0.00004 0.00047 -2.83742 D85 -2.10500 -0.00017 0.00033 0.00007 0.00040 -2.10460 D86 2.83379 0.00030 0.00018 0.00010 0.00028 2.83407 D87 -0.01773 0.00007 0.00018 0.00000 0.00019 -0.01754 D88 1.49762 -0.00031 0.00028 0.00006 0.00035 1.49797 D89 0.02963 -0.00041 0.00075 0.00018 0.00092 0.03056 D90 -3.09190 0.00007 0.00049 0.00019 0.00068 -3.09122 D91 -1.91523 -0.00007 0.00032 0.00015 0.00048 -1.91475 D92 2.89997 -0.00018 0.00079 0.00026 0.00105 2.90102 D93 -0.22156 0.00031 0.00053 0.00028 0.00081 -0.22076 D94 -1.23993 -0.00050 -0.00052 -0.00027 -0.00079 -1.24072 D95 1.90652 -0.00050 -0.00065 -0.00021 -0.00086 1.90566 D96 -1.58194 -0.00042 -0.00058 -0.00028 -0.00087 -1.58280 D97 1.56452 -0.00041 -0.00071 -0.00023 -0.00094 1.56358 D98 -0.03631 0.00050 -0.00083 -0.00026 -0.00110 -0.03741 D99 3.11014 0.00051 -0.00096 -0.00021 -0.00117 3.10897 D100 3.08552 0.00003 -0.00058 -0.00028 -0.00086 3.08466 D101 -0.05121 0.00004 -0.00071 -0.00023 -0.00093 -0.05214 D102 -0.00106 -0.00019 -0.00027 0.00004 -0.00023 -0.00128 D103 -3.13649 -0.00011 -0.00022 0.00009 -0.00013 -3.13662 D104 3.13526 -0.00020 -0.00013 -0.00002 -0.00015 3.13512 D105 -0.00017 -0.00012 -0.00009 0.00004 -0.00005 -0.00022 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004029 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-7.016151D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003797 0.004120 -0.047642 2 1 0 -0.051979 0.019117 1.063402 3 1 0 1.074956 0.010168 -0.289989 4 6 0 -0.792311 -1.174809 -0.585890 5 1 0 -0.452185 -2.192273 -0.490009 6 6 0 -2.082495 -0.744427 -0.839171 7 1 0 -2.933795 -1.360819 -1.071678 8 6 0 -0.811374 1.152194 -0.619249 9 1 0 -0.479841 2.175408 -0.573259 10 6 0 -2.092573 0.695561 -0.864122 11 1 0 -2.951999 1.291209 -1.119874 12 6 0 -1.014131 -1.551223 -3.345497 13 6 0 -0.002723 -0.749743 -2.594839 14 6 0 -0.005494 0.619555 -2.638645 15 6 0 -1.026846 1.371164 -3.421468 16 6 0 -2.071056 0.552813 -4.122317 17 6 0 -2.065487 -0.780372 -4.086913 18 1 0 0.878880 -1.311636 -2.273241 19 1 0 0.866312 1.206661 -2.339138 20 1 0 -2.823576 1.133809 -4.660875 21 1 0 -2.813112 -1.395423 -4.593538 22 8 0 -1.014851 2.580979 -3.513733 23 8 0 -0.985194 -2.763545 -3.379013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112544 0.000000 3 H 1.098249 1.761173 0.000000 4 C 1.520977 2.166498 2.231236 0.000000 5 H 2.286427 2.731940 2.687549 1.077085 0.000000 6 C 2.353605 2.885443 3.292494 1.383458 2.208186 7 H 3.397227 3.842870 4.308216 2.203756 2.681052 8 C 1.519642 2.166070 2.229546 2.327320 3.366182 9 H 2.285754 2.740678 2.680653 3.364780 4.368562 10 C 2.353614 2.887378 3.291297 2.294859 3.342218 11 H 3.397501 3.846431 4.306524 3.321240 4.333642 12 C 3.785647 4.778085 4.017258 2.793980 2.980024 13 C 2.656420 3.738490 2.655409 2.200001 2.590988 14 C 2.663109 3.750712 2.656108 2.837715 3.566869 15 C 3.783350 4.784606 4.009494 3.818047 4.649922 16 C 4.605329 5.590455 4.987845 4.138379 4.832174 17 C 4.605765 5.587409 4.990388 3.746160 4.187353 18 H 2.729519 3.710874 2.391422 2.378813 2.393152 19 H 2.727818 3.718978 2.382045 3.390620 4.087843 20 H 5.527401 6.456906 5.963704 5.105023 5.838017 21 H 5.528008 6.451802 5.967688 4.493723 4.800822 22 O 4.437526 5.332956 4.622649 4.767360 5.678330 23 O 4.442534 5.324392 4.634628 3.219134 2.992791 6 7 8 9 10 6 C 0.000000 7 H 1.076434 0.000000 8 C 2.293749 3.320331 0.000000 9 H 3.341354 4.333037 1.076566 0.000000 10 C 1.440240 2.231465 1.382009 2.208042 0.000000 11 H 2.231288 2.652529 2.202778 2.681821 1.076485 12 C 2.841477 2.981881 3.844737 4.675313 3.516859 13 C 2.721737 3.359258 2.859063 3.587609 3.074372 14 C 3.067978 3.866810 2.238550 2.628974 2.740549 15 C 3.501196 4.076972 2.819008 3.009704 2.851707 16 C 3.530157 3.703067 3.770615 4.214332 3.261391 17 C 3.247985 3.191006 4.163209 4.857641 3.544784 18 H 3.338866 3.997832 3.415128 4.110418 3.852790 19 H 3.840847 4.758068 2.403250 2.422587 3.345428 20 H 4.322313 4.372374 4.514868 4.825622 3.891241 21 H 3.879802 3.524097 5.127600 5.861538 4.335889 22 O 4.399030 5.018341 3.234326 3.016142 3.425889 23 O 3.425158 3.329937 4.793696 5.702709 4.417735 11 12 13 14 15 11 H 0.000000 12 C 4.097334 0.000000 13 C 3.878046 1.492918 0.000000 14 C 3.382259 2.495850 1.370002 0.000000 15 C 3.001657 2.923401 2.496075 1.490264 0.000000 16 C 3.214957 2.479416 2.882333 2.544068 1.500421 17 C 3.725677 1.499752 2.546020 2.881119 2.480060 18 H 4.772912 2.188750 1.093788 2.155258 3.485345 19 H 4.009146 3.486366 2.155950 1.092905 2.186903 20 H 3.546823 3.494811 3.971585 3.506488 2.195611 21 H 4.393589 2.195042 3.508559 3.970449 3.495497 22 O 3.338653 4.135625 3.600344 2.373133 1.213388 23 O 5.041137 1.213130 2.373936 3.599073 4.135136 16 17 18 19 20 16 C 0.000000 17 C 1.333667 0.000000 18 H 3.949351 3.498706 0.000000 19 H 3.497910 3.949489 2.519189 0.000000 20 H 1.092652 2.137340 5.038767 4.360165 0.000000 21 H 2.137363 1.092657 4.361376 5.038980 2.530150 22 O 2.366305 3.568060 4.503053 2.609061 2.584902 23 O 3.567888 2.366670 2.608744 4.502438 4.495797 21 22 23 21 H 0.000000 22 O 4.495720 0.000000 23 O 2.586138 5.346304 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421777 0.088415 0.529154 2 1 0 3.490311 0.140061 0.223668 3 1 0 2.428142 0.084101 1.627377 4 6 0 1.645090 1.220124 -0.126104 5 1 0 1.751306 2.246633 0.182294 6 6 0 1.134797 0.755405 -1.325101 7 1 0 0.678138 1.343402 -2.102552 8 6 0 1.754086 -1.104628 -0.134284 9 1 0 1.937654 -2.117952 0.179521 10 6 0 1.198444 -0.683426 -1.327514 11 1 0 0.793256 -1.306625 -2.106144 12 6 0 -1.111450 1.424812 0.281219 13 6 0 -0.103332 0.686014 1.097723 14 6 0 -0.060794 -0.683299 1.106603 15 6 0 -1.005165 -1.496645 0.289585 16 6 0 -1.973313 -0.738487 -0.570153 17 6 0 -2.021126 0.594316 -0.574363 18 1 0 0.372990 1.279863 1.883110 19 1 0 0.463795 -1.237683 1.888847 20 1 0 -2.630255 -1.362597 -1.180728 21 1 0 -2.720820 1.165919 -1.188854 22 8 0 -1.016397 -2.709503 0.323608 23 8 0 -1.213428 2.633162 0.315500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0622505 1.0396067 0.6803743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5138611332 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000131 0.000080 -0.001278 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439598575566E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0011 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 0.000011534 -0.000001349 -0.000019649 2 1 -0.000002630 0.000000359 0.000006220 3 1 -0.000004766 0.000000379 0.000005811 4 6 -0.006750492 -0.003608200 0.017119236 5 1 0.000001803 -0.000001038 0.000000633 6 6 0.000026487 -0.000046150 0.000009415 7 1 -0.000018370 0.000021488 0.000007233 8 6 -0.006214727 0.004074915 0.015499077 9 1 0.000003820 0.000000959 0.000008420 10 6 -0.000000012 0.000055209 0.000032932 11 1 0.000005107 -0.000010864 -0.000024926 12 6 -0.000025680 -0.000011437 -0.000033606 13 6 0.006766365 0.003650842 -0.017129628 14 6 0.006220090 -0.004129060 -0.015525666 15 6 -0.000029701 -0.000000277 0.000007205 16 6 -0.000000957 0.000007813 0.000024134 17 6 0.000016535 -0.000012930 0.000003394 18 1 -0.000001854 -0.000010409 -0.000001055 19 1 -0.000012373 0.000017071 0.000012661 20 1 -0.000007397 0.000000836 0.000004144 21 1 0.000002599 0.000000061 -0.000009170 22 8 0.000009646 -0.000002033 -0.000006057 23 8 0.000004974 0.000003814 0.000009243 ------------------------------------------------------------------- Cartesian Forces: Max 0.017129628 RMS 0.004334629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012190781 RMS 0.001489214 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.99D-07 DEPred=-7.02D-08 R= 2.84D+00 Trust test= 2.84D+00 RLast= 7.77D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00259 0.00495 0.00803 0.01267 Eigenvalues --- 0.01537 0.01647 0.01910 0.02062 0.02308 Eigenvalues --- 0.02476 0.02989 0.03407 0.03478 0.03537 Eigenvalues --- 0.03752 0.04094 0.04631 0.05553 0.05713 Eigenvalues --- 0.05791 0.06756 0.07277 0.07923 0.07995 Eigenvalues --- 0.08449 0.08978 0.11652 0.12253 0.13455 Eigenvalues --- 0.14662 0.14782 0.15673 0.16002 0.16053 Eigenvalues --- 0.17160 0.19154 0.20213 0.26737 0.28961 Eigenvalues --- 0.31096 0.31290 0.31669 0.31857 0.33214 Eigenvalues --- 0.33717 0.33717 0.33845 0.34490 0.35059 Eigenvalues --- 0.35085 0.36104 0.38081 0.41484 0.44649 Eigenvalues --- 0.46176 0.48892 0.53725 0.60956 0.79672 Eigenvalues --- 0.871201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.35476100D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09531 -1.57723 -0.02052 0.80698 -0.30454 Iteration 1 RMS(Cart)= 0.00043980 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10240 0.00001 0.00005 -0.00001 0.00003 2.10244 R2 2.07539 -0.00001 0.00000 -0.00002 -0.00002 2.07537 R3 2.87423 0.00053 0.00000 -0.00001 -0.00002 2.87421 R4 2.87171 0.00058 0.00002 -0.00002 -0.00001 2.87170 R5 2.03540 0.00000 0.00000 0.00000 0.00000 2.03540 R6 2.61436 -0.00100 -0.00002 -0.00004 -0.00007 2.61429 R7 4.15740 0.01219 0.00000 0.00000 0.00000 4.15740 R8 2.03417 -0.00021 0.00000 -0.00001 -0.00001 2.03416 R9 2.72166 0.00045 0.00006 0.00002 0.00008 2.72174 R10 5.14334 0.00448 0.00027 0.00016 0.00043 5.14376 R11 5.63494 0.00084 0.00105 0.00038 0.00143 5.63636 R12 2.03442 0.00000 0.00002 0.00000 0.00001 2.03443 R13 2.61162 -0.00075 0.00000 -0.00005 -0.00005 2.61157 R14 4.23025 0.01159 0.00000 0.00000 0.00000 4.23025 R15 2.03426 -0.00028 -0.00003 0.00000 -0.00003 2.03424 R16 5.17889 0.00407 0.00017 -0.00004 0.00012 5.17901 R17 5.38894 0.00182 -0.00008 -0.00022 -0.00030 5.38864 R18 5.67231 -0.00015 -0.00084 -0.00020 -0.00104 5.67127 R19 2.82121 -0.00019 0.00005 0.00002 0.00008 2.82128 R20 2.83412 -0.00021 -0.00002 -0.00002 -0.00004 2.83408 R21 2.29248 0.00000 -0.00001 0.00001 -0.00001 2.29248 R22 2.58893 -0.00111 -0.00013 0.00008 -0.00005 2.58888 R23 2.06696 0.00000 0.00002 0.00001 0.00003 2.06699 R24 2.81619 -0.00062 0.00006 0.00001 0.00007 2.81626 R25 2.06529 0.00000 0.00001 0.00000 0.00001 2.06530 R26 2.83538 0.00012 0.00000 -0.00001 -0.00002 2.83537 R27 2.29297 0.00000 0.00001 -0.00002 -0.00001 2.29296 R28 2.52027 -0.00006 0.00002 -0.00001 0.00000 2.52027 R29 2.06481 0.00000 0.00002 -0.00001 0.00001 2.06482 R30 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 A1 1.84335 0.00011 -0.00009 0.00003 -0.00006 1.84329 A2 1.91518 -0.00052 -0.00001 -0.00002 -0.00002 1.91515 A3 1.91618 -0.00052 -0.00002 -0.00001 -0.00003 1.91615 A4 2.02271 0.00005 0.00008 -0.00001 0.00007 2.02278 A5 2.02198 0.00005 0.00005 -0.00001 0.00004 2.02202 A6 1.74336 0.00075 -0.00001 0.00001 0.00000 1.74335 A7 2.13580 0.00018 0.00004 -0.00003 0.00001 2.13581 A8 1.88787 -0.00077 -0.00002 -0.00001 -0.00003 1.88784 A9 2.22014 0.00054 0.00000 0.00002 0.00001 2.22015 A10 2.21297 -0.00076 0.00008 0.00007 0.00015 2.21312 A11 1.89730 0.00070 0.00004 -0.00001 0.00004 1.89734 A12 0.93337 0.00316 -0.00009 -0.00005 -0.00014 0.93323 A13 2.16911 0.00019 -0.00013 -0.00006 -0.00019 2.16892 A14 2.05315 -0.00148 0.00006 0.00009 0.00015 2.05330 A15 1.56692 -0.00008 0.00007 -0.00001 0.00006 1.56698 A16 1.25785 0.00120 -0.00003 -0.00007 -0.00010 1.25775 A17 2.13742 0.00013 -0.00007 -0.00001 -0.00008 2.13734 A18 1.89053 -0.00061 0.00002 -0.00001 0.00002 1.89055 A19 2.22320 0.00045 0.00001 0.00001 0.00002 2.22322 A20 1.89737 0.00025 -0.00007 0.00001 -0.00006 1.89730 A21 2.16873 0.00019 -0.00002 -0.00004 -0.00005 2.16867 A22 1.54895 -0.00020 -0.00011 0.00002 -0.00008 1.54887 A23 1.82326 -0.00010 -0.00020 -0.00002 -0.00022 1.82304 A24 2.21355 -0.00031 0.00003 0.00003 0.00006 2.21361 A25 0.94947 0.00308 -0.00006 0.00002 -0.00004 0.94943 A26 1.30172 0.00247 0.00004 0.00007 0.00011 1.30183 A27 2.05953 -0.00126 -0.00038 0.00002 -0.00037 2.05917 A28 1.58924 0.00053 -0.00025 -0.00003 -0.00028 1.58896 A29 1.46344 -0.00038 -0.00076 -0.00017 -0.00093 1.46251 A30 1.67120 -0.00003 0.00095 0.00018 0.00112 1.67232 A31 2.03483 -0.00024 0.00003 -0.00001 0.00002 2.03484 A32 2.13439 0.00015 -0.00008 -0.00001 -0.00009 2.13430 A33 2.11380 0.00008 0.00005 0.00003 0.00008 2.11387 A34 1.37730 -0.00021 0.00025 0.00003 0.00027 1.37758 A35 1.58792 -0.00008 -0.00011 -0.00007 -0.00018 1.58774 A36 2.01224 0.00011 -0.00007 0.00002 -0.00005 2.01219 A37 2.11663 0.00025 0.00000 0.00000 0.00000 2.11663 A38 2.00215 -0.00010 -0.00016 0.00000 -0.00015 2.00199 A39 2.12290 -0.00007 0.00014 0.00001 0.00014 2.12304 A40 1.57935 0.00037 0.00015 0.00006 0.00021 1.57956 A41 1.99890 0.00001 -0.00031 -0.00008 -0.00039 1.99851 A42 2.12031 0.00039 -0.00004 -0.00002 -0.00007 2.12024 A43 2.12533 -0.00008 0.00024 0.00001 0.00025 2.12558 A44 2.00394 -0.00025 -0.00014 0.00003 -0.00011 2.00383 A45 1.60039 -0.00026 -0.00035 -0.00001 -0.00036 1.60003 A46 1.88399 -0.00027 0.00023 -0.00001 0.00022 1.88420 A47 1.59414 0.00092 0.00012 0.00006 0.00019 1.59433 A48 1.46789 -0.00033 -0.00039 0.00001 -0.00038 1.46752 A49 1.66213 -0.00022 0.00021 -0.00004 0.00017 1.66229 A50 2.03449 -0.00042 0.00003 0.00000 0.00003 2.03452 A51 2.13652 0.00054 -0.00005 -0.00001 -0.00006 2.13647 A52 2.11200 -0.00013 0.00002 0.00001 0.00003 2.11203 A53 2.12929 0.00018 -0.00001 0.00001 0.00000 2.12929 A54 2.00371 -0.00009 -0.00003 0.00002 -0.00001 2.00370 A55 2.15017 -0.00009 0.00004 -0.00003 0.00001 2.15018 A56 2.12922 -0.00014 -0.00006 0.00002 -0.00004 2.12918 A57 2.00375 0.00007 -0.00001 0.00003 0.00002 2.00377 A58 2.15020 0.00007 0.00007 -0.00004 0.00003 2.15023 D1 -1.26267 0.00025 -0.00011 0.00002 -0.00009 -1.26277 D2 1.60057 0.00016 -0.00006 -0.00004 -0.00010 1.60047 D3 0.82251 0.00003 -0.00018 0.00004 -0.00014 0.82237 D4 -2.59744 -0.00006 -0.00013 -0.00002 -0.00014 -2.59758 D5 3.00786 0.00066 -0.00008 0.00003 -0.00005 3.00781 D6 -0.41209 0.00057 -0.00003 -0.00003 -0.00005 -0.41214 D7 1.28768 -0.00023 -0.00003 0.00001 -0.00002 1.28766 D8 -1.60272 -0.00018 0.00012 0.00002 0.00014 -1.60258 D9 -0.79776 -0.00001 0.00007 -0.00002 0.00004 -0.79772 D10 2.59502 0.00004 0.00022 -0.00001 0.00021 2.59523 D11 -2.98362 -0.00064 -0.00005 -0.00001 -0.00006 -2.98368 D12 0.40917 -0.00059 0.00010 0.00000 0.00010 0.40927 D13 -2.95374 0.00106 -0.00005 0.00005 0.00000 -2.95374 D14 0.27888 -0.00038 -0.00003 0.00004 0.00001 0.27888 D15 1.59094 0.00065 -0.00003 0.00000 -0.00002 1.59092 D16 -0.10780 0.00088 0.00001 -0.00002 -0.00001 -0.10781 D17 3.12481 -0.00056 0.00003 -0.00003 0.00000 3.12482 D18 -1.84631 0.00047 0.00004 -0.00007 -0.00003 -1.84634 D19 -1.17145 -0.00268 0.00020 0.00008 0.00028 -1.17117 D20 1.86576 -0.00102 0.00019 0.00009 0.00028 1.86604 D21 -0.06435 0.00031 0.00013 0.00007 0.00021 -0.06414 D22 -0.00562 -0.00010 0.00009 -0.00004 0.00005 -0.00557 D23 3.05085 0.00141 -0.00058 0.00001 -0.00057 3.05027 D24 0.89370 0.00311 0.00000 -0.00001 -0.00001 0.89369 D25 1.36128 0.00257 0.00006 0.00003 0.00009 1.36137 D26 -3.05900 -0.00144 0.00010 -0.00006 0.00004 -3.05896 D27 -0.00254 0.00008 -0.00057 -0.00001 -0.00058 -0.00312 D28 -2.15968 0.00177 0.00001 -0.00003 -0.00003 -2.15971 D29 -1.69210 0.00123 0.00007 0.00002 0.00008 -1.69202 D30 -0.89533 -0.00333 0.00017 0.00002 0.00019 -0.89513 D31 2.16114 -0.00181 -0.00050 0.00006 -0.00043 2.16071 D32 0.00400 -0.00012 0.00008 0.00004 0.00013 0.00412 D33 0.47157 -0.00066 0.00014 0.00009 0.00023 0.47181 D34 2.16636 0.00002 -0.00020 -0.00011 -0.00031 2.16604 D35 -1.99247 0.00031 -0.00020 -0.00010 -0.00030 -1.99277 D36 0.20725 0.00022 -0.00013 -0.00013 -0.00026 0.20698 D37 0.12485 -0.00052 -0.00025 -0.00014 -0.00039 0.12446 D38 2.24922 -0.00023 -0.00025 -0.00013 -0.00038 2.24884 D39 -1.83426 -0.00031 -0.00018 -0.00015 -0.00034 -1.83459 D40 -2.13235 -0.00007 -0.00017 -0.00010 -0.00027 -2.13262 D41 -0.00799 0.00023 -0.00017 -0.00009 -0.00026 -0.00825 D42 2.19172 0.00014 -0.00010 -0.00011 -0.00022 2.19150 D43 0.10407 -0.00032 -0.00022 -0.00012 -0.00034 0.10373 D44 -1.93152 -0.00004 -0.00030 -0.00012 -0.00042 -1.93194 D45 2.24397 -0.00010 -0.00025 -0.00012 -0.00037 2.24360 D46 -0.27045 0.00053 -0.00012 0.00002 -0.00009 -0.27054 D47 2.95904 -0.00107 0.00058 -0.00002 0.00056 2.95961 D48 -1.56698 -0.00069 0.00000 -0.00001 -0.00001 -1.56699 D49 -2.02241 -0.00003 0.00007 0.00003 0.00010 -2.02231 D50 3.13822 0.00066 0.00006 0.00004 0.00010 3.13832 D51 0.08453 -0.00094 0.00075 0.00000 0.00075 0.08528 D52 1.84169 -0.00056 0.00017 0.00001 0.00018 1.84187 D53 1.38626 0.00009 0.00024 0.00005 0.00029 1.38655 D54 -0.00794 0.00022 -0.00017 -0.00009 -0.00025 -0.00819 D55 -2.20078 0.00010 -0.00042 -0.00011 -0.00052 -2.20131 D56 1.98560 -0.00036 -0.00015 -0.00010 -0.00025 1.98535 D57 -0.20724 -0.00048 -0.00040 -0.00012 -0.00052 -0.20776 D58 -2.25529 0.00063 0.00007 -0.00006 0.00001 -2.25528 D59 1.83505 0.00051 -0.00018 -0.00008 -0.00026 1.83479 D60 0.97923 0.00025 -0.00002 -0.00012 -0.00014 0.97909 D61 3.13399 -0.00007 -0.00008 -0.00012 -0.00021 3.13378 D62 2.82605 0.00100 -0.00004 -0.00010 -0.00014 2.82591 D63 -1.30238 0.00069 -0.00011 -0.00010 -0.00020 -1.30258 D64 -0.03984 0.00014 0.00009 0.00005 0.00014 -0.03971 D65 -1.51188 0.00044 0.00007 0.00012 0.00018 -1.51170 D66 1.93059 0.00018 0.00012 0.00008 0.00020 1.93079 D67 1.42012 -0.00001 -0.00089 -0.00016 -0.00104 1.41908 D68 -0.05192 0.00029 -0.00091 -0.00009 -0.00100 -0.05292 D69 -2.89264 0.00003 -0.00086 -0.00012 -0.00098 -2.89362 D70 -1.74126 -0.00018 -0.00087 -0.00014 -0.00101 -1.74227 D71 3.06988 0.00012 -0.00089 -0.00007 -0.00096 3.06892 D72 0.22917 -0.00014 -0.00084 -0.00011 -0.00095 0.22823 D73 1.58325 0.00022 -0.00001 -0.00011 -0.00012 1.58312 D74 -1.56412 0.00014 0.00000 -0.00010 -0.00010 -1.56422 D75 0.04565 -0.00022 0.00066 0.00000 0.00066 0.04631 D76 -3.10171 -0.00029 0.00067 0.00002 0.00068 -3.10103 D77 -3.07641 -0.00005 0.00064 -0.00001 0.00063 -3.07578 D78 0.05941 -0.00012 0.00065 0.00000 0.00065 0.06006 D79 0.00420 -0.00012 0.00009 0.00005 0.00013 0.00433 D80 -1.34031 0.00035 0.00010 0.00009 0.00019 -1.34012 D81 2.09126 0.00012 -0.00010 -0.00001 -0.00011 2.09115 D82 1.35871 -0.00045 0.00031 0.00003 0.00034 1.35905 D83 0.01419 0.00002 0.00032 0.00008 0.00040 0.01459 D84 -2.83742 -0.00021 0.00012 -0.00002 0.00010 -2.83732 D85 -2.10460 -0.00017 0.00021 0.00007 0.00027 -2.10433 D86 2.83407 0.00030 0.00022 0.00011 0.00033 2.83440 D87 -0.01754 0.00007 0.00002 0.00001 0.00003 -0.01751 D88 1.49797 -0.00031 0.00014 0.00006 0.00020 1.49817 D89 0.03056 -0.00041 0.00052 0.00001 0.00053 0.03109 D90 -3.09122 0.00007 0.00046 0.00005 0.00051 -3.09071 D91 -1.91475 -0.00008 0.00038 0.00015 0.00054 -1.91422 D92 2.90102 -0.00018 0.00076 0.00011 0.00086 2.90188 D93 -0.22076 0.00031 0.00071 0.00014 0.00085 -0.21991 D94 -1.24072 -0.00050 -0.00068 -0.00015 -0.00084 -1.24155 D95 1.90566 -0.00049 -0.00059 -0.00013 -0.00072 1.90494 D96 -1.58280 -0.00041 -0.00072 -0.00018 -0.00090 -1.58370 D97 1.56358 -0.00041 -0.00063 -0.00015 -0.00078 1.56280 D98 -0.03741 0.00050 -0.00078 -0.00010 -0.00088 -0.03829 D99 3.10897 0.00051 -0.00068 -0.00008 -0.00076 3.10821 D100 3.08466 0.00003 -0.00073 -0.00014 -0.00086 3.08380 D101 -0.05214 0.00004 -0.00064 -0.00011 -0.00075 -0.05289 D102 -0.00128 -0.00019 0.00018 0.00009 0.00027 -0.00101 D103 -3.13662 -0.00011 0.00017 0.00007 0.00025 -3.13637 D104 3.13512 -0.00020 0.00008 0.00006 0.00014 3.13526 D105 -0.00022 -0.00012 0.00007 0.00005 0.00012 -0.00010 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002558 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-3.644890D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003663 0.003973 -0.047699 2 1 0 -0.052239 0.018893 1.063358 3 1 0 1.074855 0.009842 -0.289859 4 6 0 -0.792644 -1.174740 -0.586097 5 1 0 -0.452722 -2.192284 -0.490323 6 6 0 -2.082700 -0.744069 -0.839347 7 1 0 -2.934211 -1.360121 -1.071957 8 6 0 -0.811235 1.152258 -0.619266 9 1 0 -0.479450 2.175388 -0.573077 10 6 0 -2.092526 0.695968 -0.864146 11 1 0 -2.951723 1.291730 -1.120345 12 6 0 -1.013563 -1.551321 -3.345868 13 6 0 -0.002475 -0.749720 -2.594827 14 6 0 -0.005357 0.619553 -2.638645 15 6 0 -1.026862 1.371006 -3.421489 16 6 0 -2.071416 0.552561 -4.121696 17 6 0 -2.065501 -0.780633 -4.086587 18 1 0 0.879019 -1.311672 -2.272981 19 1 0 0.866187 1.206971 -2.338967 20 1 0 -2.824430 1.133502 -4.659637 21 1 0 -2.813233 -1.395780 -4.592938 22 8 0 -1.014675 2.580781 -3.514203 23 8 0 -0.983841 -2.763599 -3.380101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112562 0.000000 3 H 1.098239 1.761141 0.000000 4 C 1.520968 2.166486 2.231266 0.000000 5 H 2.286427 2.731961 2.687571 1.077086 0.000000 6 C 2.353547 2.885336 3.292487 1.383422 2.208160 7 H 3.397199 3.842787 4.308258 2.203800 2.681153 8 C 1.519640 2.166059 2.229565 2.327309 3.366173 9 H 2.285708 2.740602 2.680610 3.364761 4.368538 10 C 2.353603 2.887295 3.291334 2.294897 3.342260 11 H 3.397527 3.846515 4.306539 3.321222 4.333623 12 C 3.785711 4.778178 4.017202 2.794093 2.979852 13 C 2.656304 3.738390 2.655269 2.200001 2.590879 14 C 2.663085 3.750709 2.656201 2.837651 3.566770 15 C 3.783282 4.784554 4.009625 3.817739 4.649560 16 C 4.604819 5.589872 4.987640 4.137546 4.831275 17 C 4.605395 5.586985 4.990174 3.745519 4.186518 18 H 2.729295 3.710634 2.391135 2.378820 2.393091 19 H 2.727831 3.718986 2.382332 3.390696 4.088024 20 H 5.526655 6.456010 5.963388 5.103906 5.836868 21 H 5.527514 6.451207 5.967369 4.492929 4.799780 22 O 4.437747 5.333256 4.623014 4.767288 5.678185 23 O 4.442919 5.324892 4.634631 3.219859 2.993211 6 7 8 9 10 6 C 0.000000 7 H 1.076429 0.000000 8 C 2.293712 3.320242 0.000000 9 H 3.341338 4.332962 1.076573 0.000000 10 C 1.440284 2.231395 1.381982 2.208035 0.000000 11 H 2.231286 2.652351 2.202776 2.681881 1.076471 12 C 2.842069 2.982636 3.845079 4.675682 3.517586 13 C 2.721962 3.359583 2.859100 3.587650 3.074668 14 C 3.067946 3.866756 2.238550 2.629061 2.740613 15 C 3.500828 4.076437 2.819007 3.010007 2.851547 16 C 3.529192 3.701848 3.770241 4.214335 3.260774 17 C 3.247492 3.190370 4.163120 4.857815 3.544744 18 H 3.339051 3.998191 3.415067 4.110316 3.852988 19 H 3.840749 4.757973 2.402938 2.422177 3.345177 20 H 4.320886 4.370544 4.514190 4.825394 3.890100 21 H 3.879156 3.523239 5.127433 5.861661 4.335749 22 O 4.398882 5.017957 3.234614 3.016791 3.425943 23 O 3.426577 3.331850 4.794366 5.703279 4.419030 11 12 13 14 15 11 H 0.000000 12 C 4.097847 0.000000 13 C 3.878102 1.492958 0.000000 14 C 3.382030 2.495863 1.369976 0.000000 15 C 3.001106 2.923336 2.496041 1.490302 0.000000 16 C 3.213942 2.479371 2.882322 2.544116 1.500412 17 C 3.725409 1.499732 2.546051 2.881188 2.480056 18 H 4.772929 2.188694 1.093804 2.155333 3.485429 19 H 4.008574 3.486471 2.156079 1.092912 2.186869 20 H 3.545113 3.494782 3.971573 3.506525 2.195602 21 H 4.393267 2.195037 3.508589 3.970515 3.495500 22 O 3.338317 4.135529 3.600283 2.373129 1.213383 23 O 5.042297 1.213126 2.373909 3.599014 4.135037 16 17 18 19 20 16 C 0.000000 17 C 1.333670 0.000000 18 H 3.949453 3.498766 0.000000 19 H 3.497983 3.949625 2.519539 0.000000 20 H 1.092658 2.137352 5.038902 4.360225 0.000000 21 H 2.137380 1.092657 4.361421 5.039130 2.530186 22 O 2.366311 3.568048 4.503098 2.608865 2.584927 23 O 3.567871 2.366699 2.608458 4.502443 4.495818 21 22 23 21 H 0.000000 22 O 4.495722 0.000000 23 O 2.586229 5.346152 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421513 0.093467 0.529208 2 1 0 3.489965 0.147206 0.223730 3 1 0 2.427910 0.089677 1.627421 4 6 0 1.642514 1.223225 -0.126651 5 1 0 1.746508 2.250101 0.181290 6 6 0 1.133384 0.756868 -1.325464 7 1 0 0.675550 1.343389 -2.103334 8 6 0 1.756382 -1.101285 -0.133719 9 1 0 1.942146 -2.114054 0.180608 10 6 0 1.200074 -0.681870 -1.327238 11 1 0 0.795848 -1.306232 -2.105418 12 6 0 -1.114448 1.422771 0.281141 13 6 0 -0.104684 0.686097 1.097604 14 6 0 -0.059488 -0.683103 1.106784 15 6 0 -1.002205 -1.498396 0.289726 16 6 0 -1.971183 -0.742269 -0.570848 17 6 0 -2.021831 0.590431 -0.575051 18 1 0 0.370568 1.281185 1.882723 19 1 0 0.466209 -1.236530 1.888971 20 1 0 -2.626323 -1.367764 -1.181954 21 1 0 -2.722327 1.160587 -1.189972 22 8 0 -1.011448 -2.711249 0.324391 23 8 0 -1.219330 2.630853 0.315982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0622178 1.0395334 0.6804065 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5131578692 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000047 -0.000983 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.439597629890E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0011 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 0.000013356 0.000001437 0.000002598 2 1 -0.000002355 -0.000000255 0.000001516 3 1 -0.000002659 0.000000121 -0.000000243 4 6 -0.006746957 -0.003624350 0.017127164 5 1 0.000002222 -0.000000866 0.000002840 6 6 -0.000006545 -0.000024909 0.000002687 7 1 -0.000012372 0.000010098 0.000007630 8 6 -0.006208598 0.004096840 0.015532648 9 1 0.000001746 0.000000218 0.000001713 10 6 0.000016631 0.000022695 -0.000014248 11 1 -0.000004015 -0.000004194 -0.000003260 12 6 -0.000008779 -0.000002076 -0.000013014 13 6 0.006765982 0.003632287 -0.017145379 14 6 0.006200805 -0.004105648 -0.015533444 15 6 -0.000014951 -0.000008226 0.000014518 16 6 -0.000002242 0.000008430 0.000012433 17 6 0.000013275 -0.000009521 0.000003803 18 1 -0.000000121 0.000004369 -0.000003985 19 1 -0.000004911 -0.000002004 0.000005772 20 1 -0.000004580 -0.000001901 0.000003095 21 1 0.000001266 0.000001812 -0.000007493 22 8 0.000006177 0.000001699 -0.000006784 23 8 -0.000002374 0.000003944 0.000009433 ------------------------------------------------------------------- Cartesian Forces: Max 0.017145379 RMS 0.004337443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012199218 RMS 0.001490457 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -9.46D-08 DEPred=-3.64D-08 R= 2.59D+00 Trust test= 2.59D+00 RLast= 5.23D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00246 0.00493 0.00739 0.01066 Eigenvalues --- 0.01567 0.01654 0.01907 0.02080 0.02287 Eigenvalues --- 0.02512 0.02965 0.03243 0.03424 0.03613 Eigenvalues --- 0.03717 0.04050 0.04583 0.04654 0.05716 Eigenvalues --- 0.05898 0.06845 0.07144 0.07806 0.07996 Eigenvalues --- 0.08314 0.08981 0.11556 0.12526 0.13360 Eigenvalues --- 0.14632 0.14770 0.15731 0.16002 0.16095 Eigenvalues --- 0.17040 0.19155 0.20241 0.26688 0.28966 Eigenvalues --- 0.30969 0.31282 0.31656 0.31828 0.32742 Eigenvalues --- 0.33716 0.33717 0.33819 0.34596 0.35064 Eigenvalues --- 0.35084 0.35529 0.38155 0.40842 0.44559 Eigenvalues --- 0.46186 0.48866 0.53764 0.60653 0.80064 Eigenvalues --- 0.871301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.35594874D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69429 -0.93427 0.05435 0.34582 -0.16018 Iteration 1 RMS(Cart)= 0.00018078 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10244 0.00000 0.00002 -0.00001 0.00002 2.10245 R2 2.07537 0.00000 -0.00002 0.00001 -0.00002 2.07535 R3 2.87421 0.00054 0.00000 0.00003 0.00002 2.87424 R4 2.87170 0.00058 0.00000 0.00001 0.00002 2.87172 R5 2.03540 0.00000 0.00001 0.00000 0.00001 2.03541 R6 2.61429 -0.00098 -0.00004 0.00001 -0.00003 2.61426 R7 4.15740 0.01220 0.00000 0.00000 0.00000 4.15740 R8 2.03416 -0.00021 -0.00001 0.00000 -0.00001 2.03415 R9 2.72174 0.00045 0.00006 0.00001 0.00007 2.72181 R10 5.14376 0.00448 0.00024 0.00007 0.00030 5.14406 R11 5.63636 0.00083 0.00035 0.00026 0.00061 5.63698 R12 2.03443 0.00000 0.00001 0.00000 0.00001 2.03444 R13 2.61157 -0.00073 -0.00004 0.00001 -0.00003 2.61153 R14 4.23025 0.01160 0.00000 0.00000 0.00000 4.23025 R15 2.03424 -0.00027 -0.00001 0.00001 0.00000 2.03423 R16 5.17901 0.00406 0.00009 -0.00010 -0.00002 5.17899 R17 5.38864 0.00182 -0.00022 -0.00015 -0.00038 5.38826 R18 5.67127 -0.00015 -0.00037 -0.00020 -0.00056 5.67071 R19 2.82128 -0.00021 0.00005 -0.00001 0.00004 2.82132 R20 2.83408 -0.00021 -0.00004 0.00000 -0.00004 2.83404 R21 2.29248 0.00000 0.00000 0.00000 -0.00001 2.29247 R22 2.58888 -0.00111 -0.00001 -0.00003 -0.00004 2.58884 R23 2.06699 0.00000 0.00000 -0.00001 -0.00001 2.06698 R24 2.81626 -0.00063 0.00003 -0.00001 0.00002 2.81629 R25 2.06530 0.00000 0.00000 -0.00001 -0.00001 2.06529 R26 2.83537 0.00012 -0.00002 0.00000 -0.00002 2.83534 R27 2.29296 0.00000 -0.00001 0.00001 0.00001 2.29297 R28 2.52027 -0.00006 -0.00001 0.00002 0.00002 2.52029 R29 2.06482 0.00000 0.00000 0.00000 0.00001 2.06483 R30 2.06482 0.00000 0.00000 0.00001 0.00001 2.06483 A1 1.84329 0.00011 0.00000 0.00001 0.00001 1.84330 A2 1.91515 -0.00052 -0.00003 0.00000 -0.00002 1.91513 A3 1.91615 -0.00052 -0.00003 0.00001 -0.00002 1.91614 A4 2.02278 0.00005 0.00003 0.00000 0.00003 2.02280 A5 2.02202 0.00005 0.00003 -0.00001 0.00002 2.02203 A6 1.74335 0.00075 0.00000 -0.00001 -0.00001 1.74334 A7 2.13581 0.00018 -0.00001 -0.00002 -0.00003 2.13578 A8 1.88784 -0.00077 -0.00001 0.00000 -0.00001 1.88784 A9 2.22015 0.00054 0.00001 0.00000 0.00002 2.22017 A10 2.21312 -0.00077 0.00012 0.00002 0.00014 2.21326 A11 1.89734 0.00069 0.00001 -0.00001 0.00000 1.89733 A12 0.93323 0.00317 -0.00008 -0.00002 -0.00010 0.93313 A13 2.16892 0.00019 -0.00013 0.00000 -0.00013 2.16879 A14 2.05330 -0.00148 0.00004 0.00008 0.00012 2.05342 A15 1.56698 -0.00008 0.00002 -0.00003 -0.00001 1.56697 A16 1.25775 0.00120 -0.00002 -0.00007 -0.00009 1.25766 A17 2.13734 0.00014 -0.00004 0.00000 -0.00005 2.13729 A18 1.89055 -0.00061 0.00001 0.00000 0.00001 1.89056 A19 2.22322 0.00045 0.00002 0.00000 0.00002 2.22324 A20 1.89730 0.00025 -0.00002 0.00001 -0.00001 1.89729 A21 2.16867 0.00019 -0.00009 0.00001 -0.00008 2.16859 A22 1.54887 -0.00020 -0.00003 0.00002 -0.00001 1.54886 A23 1.82304 -0.00010 -0.00008 0.00000 -0.00007 1.82297 A24 2.21361 -0.00032 0.00010 -0.00001 0.00008 2.21369 A25 0.94943 0.00308 -0.00003 0.00004 0.00000 0.94944 A26 1.30183 0.00248 0.00003 0.00006 0.00009 1.30192 A27 2.05917 -0.00126 -0.00006 -0.00002 -0.00008 2.05909 A28 1.58896 0.00053 -0.00002 -0.00002 -0.00004 1.58892 A29 1.46251 -0.00038 -0.00028 -0.00004 -0.00032 1.46219 A30 1.67232 -0.00003 0.00025 0.00002 0.00026 1.67259 A31 2.03484 -0.00024 0.00000 -0.00001 0.00000 2.03484 A32 2.13430 0.00016 -0.00005 0.00000 -0.00005 2.13425 A33 2.11387 0.00008 0.00005 0.00000 0.00005 2.11393 A34 1.37758 -0.00021 0.00003 0.00001 0.00004 1.37762 A35 1.58774 -0.00008 -0.00008 -0.00004 -0.00011 1.58763 A36 2.01219 0.00011 0.00002 0.00002 0.00003 2.01222 A37 2.11663 0.00025 0.00000 0.00001 0.00001 2.11664 A38 2.00199 -0.00010 -0.00005 0.00002 -0.00003 2.00196 A39 2.12304 -0.00007 0.00006 -0.00003 0.00003 2.12308 A40 1.57956 0.00037 0.00009 0.00004 0.00013 1.57969 A41 1.99851 0.00001 -0.00016 -0.00004 -0.00019 1.99831 A42 2.12024 0.00039 -0.00003 0.00001 -0.00003 2.12022 A43 2.12558 -0.00009 0.00010 -0.00003 0.00007 2.12564 A44 2.00383 -0.00024 -0.00003 0.00003 0.00000 2.00383 A45 1.60003 -0.00026 -0.00009 0.00000 -0.00009 1.59994 A46 1.88420 -0.00027 0.00005 0.00001 0.00006 1.88426 A47 1.59433 0.00092 0.00012 0.00002 0.00014 1.59447 A48 1.46752 -0.00033 -0.00011 0.00002 -0.00009 1.46743 A49 1.66229 -0.00022 0.00004 -0.00002 0.00003 1.66232 A50 2.03452 -0.00042 0.00001 0.00000 0.00001 2.03453 A51 2.13647 0.00054 -0.00003 0.00000 -0.00003 2.13644 A52 2.11203 -0.00013 0.00002 0.00000 0.00002 2.11205 A53 2.12929 0.00018 0.00001 -0.00001 0.00000 2.12929 A54 2.00370 -0.00009 0.00002 0.00001 0.00003 2.00373 A55 2.15018 -0.00009 -0.00003 0.00000 -0.00003 2.15015 A56 2.12918 -0.00014 -0.00001 0.00000 -0.00001 2.12917 A57 2.00377 0.00007 0.00003 0.00000 0.00004 2.00380 A58 2.15023 0.00007 -0.00003 0.00000 -0.00003 2.15020 D1 -1.26277 0.00025 -0.00005 0.00002 -0.00003 -1.26280 D2 1.60047 0.00016 -0.00008 -0.00001 -0.00009 1.60038 D3 0.82237 0.00003 -0.00006 0.00004 -0.00002 0.82235 D4 -2.59758 -0.00006 -0.00009 0.00001 -0.00008 -2.59766 D5 3.00781 0.00066 -0.00001 0.00002 0.00001 3.00782 D6 -0.41214 0.00057 -0.00004 -0.00001 -0.00006 -0.41220 D7 1.28766 -0.00023 0.00003 0.00000 0.00002 1.28768 D8 -1.60258 -0.00018 0.00009 -0.00002 0.00007 -1.60251 D9 -0.79772 -0.00001 0.00004 -0.00002 0.00002 -0.79770 D10 2.59523 0.00004 0.00010 -0.00004 0.00006 2.59529 D11 -2.98368 -0.00064 -0.00001 0.00000 -0.00002 -2.98370 D12 0.40927 -0.00059 0.00005 -0.00002 0.00003 0.40930 D13 -2.95374 0.00106 -0.00007 0.00010 0.00002 -2.95372 D14 0.27888 -0.00038 0.00002 0.00004 0.00007 0.27895 D15 1.59092 0.00065 0.00000 0.00000 0.00000 1.59092 D16 -0.10781 0.00088 -0.00011 0.00006 -0.00005 -0.10787 D17 3.12482 -0.00056 -0.00001 0.00000 -0.00001 3.12480 D18 -1.84634 0.00047 -0.00004 -0.00003 -0.00008 -1.84641 D19 -1.17117 -0.00269 0.00018 0.00000 0.00018 -1.17099 D20 1.86604 -0.00102 0.00008 0.00006 0.00014 1.86618 D21 -0.06414 0.00031 0.00012 0.00002 0.00015 -0.06399 D22 -0.00557 -0.00010 0.00000 -0.00006 -0.00005 -0.00562 D23 3.05027 0.00142 -0.00017 -0.00002 -0.00019 3.05008 D24 0.89369 0.00311 -0.00004 -0.00001 -0.00005 0.89364 D25 1.36137 0.00257 0.00001 0.00001 0.00002 1.36139 D26 -3.05896 -0.00144 0.00008 -0.00011 -0.00003 -3.05899 D27 -0.00312 0.00008 -0.00010 -0.00007 -0.00017 -0.00329 D28 -2.15971 0.00177 0.00004 -0.00006 -0.00002 -2.15973 D29 -1.69202 0.00124 0.00009 -0.00004 0.00005 -1.69198 D30 -0.89513 -0.00333 0.00009 -0.00003 0.00006 -0.89507 D31 2.16071 -0.00181 -0.00009 0.00001 -0.00008 2.16063 D32 0.00412 -0.00012 0.00005 0.00002 0.00007 0.00419 D33 0.47181 -0.00066 0.00009 0.00004 0.00014 0.47194 D34 2.16604 0.00002 -0.00013 -0.00007 -0.00020 2.16584 D35 -1.99277 0.00031 -0.00011 -0.00006 -0.00017 -1.99294 D36 0.20698 0.00022 -0.00008 -0.00010 -0.00019 0.20680 D37 0.12446 -0.00052 -0.00024 -0.00004 -0.00028 0.12418 D38 2.24884 -0.00022 -0.00022 -0.00003 -0.00025 2.24859 D39 -1.83459 -0.00032 -0.00020 -0.00007 -0.00027 -1.83486 D40 -2.13262 -0.00007 -0.00011 -0.00006 -0.00017 -2.13279 D41 -0.00825 0.00022 -0.00009 -0.00004 -0.00013 -0.00838 D42 2.19150 0.00013 -0.00006 -0.00009 -0.00015 2.19135 D43 0.10373 -0.00032 -0.00020 -0.00004 -0.00024 0.10348 D44 -1.93194 -0.00003 -0.00022 -0.00004 -0.00026 -1.93220 D45 2.24360 -0.00009 -0.00024 -0.00004 -0.00028 2.24332 D46 -0.27054 0.00053 -0.00003 0.00004 0.00001 -0.27053 D47 2.95961 -0.00108 0.00016 0.00000 0.00017 2.95977 D48 -1.56699 -0.00069 0.00001 0.00001 0.00001 -1.56698 D49 -2.02231 -0.00004 0.00004 0.00002 0.00006 -2.02225 D50 3.13832 0.00066 0.00005 0.00003 0.00007 3.13839 D51 0.08528 -0.00095 0.00024 -0.00002 0.00023 0.08551 D52 1.84187 -0.00056 0.00009 -0.00001 0.00008 1.84195 D53 1.38655 0.00009 0.00012 0.00001 0.00012 1.38668 D54 -0.00819 0.00022 -0.00009 -0.00004 -0.00013 -0.00833 D55 -2.20131 0.00011 -0.00021 -0.00002 -0.00022 -2.20153 D56 1.98535 -0.00036 -0.00009 -0.00005 -0.00014 1.98521 D57 -0.20776 -0.00047 -0.00020 -0.00003 -0.00023 -0.20799 D58 -2.25528 0.00062 0.00006 -0.00005 0.00001 -2.25527 D59 1.83479 0.00051 -0.00005 -0.00003 -0.00008 1.83471 D60 0.97909 0.00025 -0.00008 -0.00006 -0.00013 0.97896 D61 3.13378 -0.00007 -0.00008 -0.00005 -0.00014 3.13365 D62 2.82591 0.00101 -0.00008 -0.00003 -0.00011 2.82579 D63 -1.30258 0.00069 -0.00008 -0.00003 -0.00012 -1.30270 D64 -0.03971 0.00014 0.00008 0.00002 0.00010 -0.03961 D65 -1.51170 0.00044 0.00015 0.00006 0.00021 -1.51149 D66 1.93079 0.00018 0.00011 0.00004 0.00015 1.93094 D67 1.41908 0.00000 -0.00024 -0.00004 -0.00028 1.41880 D68 -0.05292 0.00029 -0.00017 0.00000 -0.00017 -0.05309 D69 -2.89362 0.00004 -0.00021 -0.00001 -0.00023 -2.89384 D70 -1.74227 -0.00018 -0.00019 0.00001 -0.00019 -1.74245 D71 3.06892 0.00012 -0.00012 0.00005 -0.00007 3.06885 D72 0.22823 -0.00014 -0.00016 0.00003 -0.00013 0.22809 D73 1.58312 0.00022 -0.00017 -0.00010 -0.00028 1.58284 D74 -1.56422 0.00015 -0.00015 -0.00008 -0.00023 -1.56445 D75 0.04631 -0.00022 0.00000 -0.00006 -0.00007 0.04624 D76 -3.10103 -0.00029 0.00002 -0.00004 -0.00002 -3.10105 D77 -3.07578 -0.00005 -0.00005 -0.00011 -0.00016 -3.07594 D78 0.06006 -0.00012 -0.00002 -0.00009 -0.00011 0.05995 D79 0.00433 -0.00012 0.00005 0.00002 0.00007 0.00440 D80 -1.34012 0.00035 0.00013 0.00002 0.00015 -1.33997 D81 2.09115 0.00013 -0.00004 0.00000 -0.00005 2.09111 D82 1.35905 -0.00045 0.00003 0.00001 0.00005 1.35910 D83 0.01459 0.00002 0.00011 0.00002 0.00013 0.01472 D84 -2.83732 -0.00020 -0.00006 -0.00001 -0.00007 -2.83739 D85 -2.10433 -0.00017 0.00006 0.00004 0.00010 -2.10423 D86 2.83440 0.00030 0.00014 0.00004 0.00018 2.83458 D87 -0.01751 0.00007 -0.00003 0.00001 -0.00002 -0.01752 D88 1.49817 -0.00031 0.00004 0.00006 0.00009 1.49826 D89 0.03109 -0.00041 0.00010 0.00002 0.00013 0.03121 D90 -3.09071 0.00008 0.00016 0.00005 0.00022 -3.09049 D91 -1.91422 -0.00008 0.00022 0.00007 0.00029 -1.91393 D92 2.90188 -0.00019 0.00028 0.00004 0.00032 2.90220 D93 -0.21991 0.00030 0.00034 0.00007 0.00041 -0.21950 D94 -1.24155 -0.00050 -0.00034 -0.00010 -0.00044 -1.24199 D95 1.90494 -0.00049 -0.00024 -0.00008 -0.00031 1.90463 D96 -1.58370 -0.00041 -0.00035 -0.00012 -0.00048 -1.58418 D97 1.56280 -0.00041 -0.00025 -0.00010 -0.00035 1.56244 D98 -0.03829 0.00051 -0.00027 -0.00009 -0.00036 -0.03865 D99 3.10821 0.00051 -0.00018 -0.00006 -0.00024 3.10797 D100 3.08380 0.00003 -0.00034 -0.00012 -0.00045 3.08335 D101 -0.05289 0.00004 -0.00024 -0.00009 -0.00033 -0.05322 D102 -0.00101 -0.00019 0.00022 0.00011 0.00033 -0.00068 D103 -3.13637 -0.00011 0.00020 0.00008 0.00028 -3.13609 D104 3.13526 -0.00020 0.00012 0.00008 0.00020 3.13546 D105 -0.00010 -0.00012 0.00009 0.00005 0.00014 0.00004 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.184103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1126 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,4) 1.521 -DE/DX = 0.0005 ! ! R4 R(1,8) 1.5196 -DE/DX = 0.0006 ! ! R5 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3834 -DE/DX = -0.001 ! ! R7 R(4,13) 2.2 -DE/DX = 0.0122 ! ! R8 R(6,7) 1.0764 -DE/DX = -0.0002 ! ! R9 R(6,10) 1.4403 -DE/DX = 0.0004 ! ! R10 R(6,13) 2.722 -DE/DX = 0.0045 ! ! R11 R(7,12) 2.9826 -DE/DX = 0.0008 ! ! R12 R(8,9) 1.0766 -DE/DX = 0.0 ! ! R13 R(8,10) 1.382 -DE/DX = -0.0007 ! ! R14 R(8,14) 2.2386 -DE/DX = 0.0116 ! ! R15 R(10,11) 1.0765 -DE/DX = -0.0003 ! ! R16 R(10,14) 2.7406 -DE/DX = 0.0041 ! ! R17 R(10,15) 2.8515 -DE/DX = 0.0018 ! ! R18 R(11,15) 3.0011 -DE/DX = -0.0001 ! ! R19 R(12,13) 1.493 -DE/DX = -0.0002 ! ! R20 R(12,17) 1.4997 -DE/DX = -0.0002 ! ! R21 R(12,23) 1.2131 -DE/DX = 0.0 ! ! R22 R(13,14) 1.37 -DE/DX = -0.0011 ! ! R23 R(13,18) 1.0938 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4903 -DE/DX = -0.0006 ! ! R25 R(14,19) 1.0929 -DE/DX = 0.0 ! ! R26 R(15,16) 1.5004 -DE/DX = 0.0001 ! ! R27 R(15,22) 1.2134 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3337 -DE/DX = -0.0001 ! ! R29 R(16,20) 1.0927 -DE/DX = 0.0 ! ! R30 R(17,21) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.6129 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 109.7302 -DE/DX = -0.0005 ! ! A3 A(2,1,8) 109.7876 -DE/DX = -0.0005 ! ! A4 A(3,1,4) 115.8966 -DE/DX = 0.0001 ! ! A5 A(3,1,8) 115.8532 -DE/DX = 0.0001 ! ! A6 A(4,1,8) 99.8868 -DE/DX = 0.0007 ! ! A7 A(1,4,5) 122.3729 -DE/DX = 0.0002 ! ! A8 A(1,4,6) 108.1655 -DE/DX = -0.0008 ! ! A9 A(5,4,6) 127.2052 -DE/DX = 0.0005 ! ! A10 A(4,6,7) 126.8024 -DE/DX = -0.0008 ! ! A11 A(4,6,10) 108.7094 -DE/DX = 0.0007 ! ! A12 A(4,6,13) 53.47 -DE/DX = 0.0032 ! ! A13 A(7,6,10) 124.2702 -DE/DX = 0.0002 ! ! A14 A(7,6,13) 117.6453 -DE/DX = -0.0015 ! ! A15 A(10,6,13) 89.7814 -DE/DX = -0.0001 ! ! A16 A(6,7,12) 72.0638 -DE/DX = 0.0012 ! ! A17 A(1,8,9) 122.4606 -DE/DX = 0.0001 ! ! A18 A(1,8,10) 108.3206 -DE/DX = -0.0006 ! ! A19 A(9,8,10) 127.3811 -DE/DX = 0.0004 ! ! A20 A(6,10,8) 108.7076 -DE/DX = 0.0003 ! ! A21 A(6,10,11) 124.2558 -DE/DX = 0.0002 ! ! A22 A(6,10,14) 88.7437 -DE/DX = -0.0002 ! ! A23 A(6,10,15) 104.4526 -DE/DX = -0.0001 ! ! A24 A(8,10,11) 126.8305 -DE/DX = -0.0003 ! ! A25 A(8,10,14) 54.3984 -DE/DX = 0.0031 ! ! A26 A(8,10,15) 74.5895 -DE/DX = 0.0025 ! ! A27 A(11,10,14) 117.9815 -DE/DX = -0.0013 ! ! A28 A(7,12,13) 91.0407 -DE/DX = 0.0005 ! ! A29 A(7,12,17) 83.7957 -DE/DX = -0.0004 ! ! A30 A(7,12,23) 95.8169 -DE/DX = 0.0 ! ! A31 A(13,12,17) 116.5879 -DE/DX = -0.0002 ! ! A32 A(13,12,23) 122.2862 -DE/DX = 0.0002 ! ! A33 A(17,12,23) 121.116 -DE/DX = 0.0001 ! ! A34 A(6,13,12) 78.9294 -DE/DX = -0.0002 ! ! A35 A(6,13,14) 90.9709 -DE/DX = -0.0001 ! ! A36 A(6,13,18) 115.2897 -DE/DX = 0.0001 ! ! A37 A(12,13,14) 121.2739 -DE/DX = 0.0002 ! ! A38 A(12,13,18) 114.7057 -DE/DX = -0.0001 ! ! A39 A(14,13,18) 121.6415 -DE/DX = -0.0001 ! ! A40 A(10,14,13) 90.502 -DE/DX = 0.0004 ! ! A41 A(10,14,19) 114.506 -DE/DX = 0.0 ! ! A42 A(13,14,15) 121.4808 -DE/DX = 0.0004 ! ! A43 A(13,14,19) 121.7865 -DE/DX = -0.0001 ! ! A44 A(15,14,19) 114.8109 -DE/DX = -0.0002 ! ! A45 A(10,15,16) 91.6748 -DE/DX = -0.0003 ! ! A46 A(10,15,22) 107.957 -DE/DX = -0.0003 ! ! A47 A(11,15,14) 91.3484 -DE/DX = 0.0009 ! ! A48 A(11,15,16) 84.0826 -DE/DX = -0.0003 ! ! A49 A(11,15,22) 95.2423 -DE/DX = -0.0002 ! ! A50 A(14,15,16) 116.5692 -DE/DX = -0.0004 ! ! A51 A(14,15,22) 122.4105 -DE/DX = 0.0005 ! ! A52 A(16,15,22) 121.0103 -DE/DX = -0.0001 ! ! A53 A(15,16,17) 121.9996 -DE/DX = 0.0002 ! ! A54 A(15,16,20) 114.8038 -DE/DX = -0.0001 ! ! A55 A(17,16,20) 123.196 -DE/DX = -0.0001 ! ! A56 A(12,17,16) 121.9928 -DE/DX = -0.0001 ! ! A57 A(12,17,21) 114.8074 -DE/DX = 0.0001 ! ! A58 A(16,17,21) 123.1989 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -72.3512 -DE/DX = 0.0002 ! ! D2 D(2,1,4,6) 91.7001 -DE/DX = 0.0002 ! ! D3 D(3,1,4,5) 47.1184 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -148.8303 -DE/DX = -0.0001 ! ! D5 D(8,1,4,5) 172.3349 -DE/DX = 0.0007 ! ! D6 D(8,1,4,6) -23.6138 -DE/DX = 0.0006 ! ! D7 D(2,1,8,9) 73.7775 -DE/DX = -0.0002 ! ! D8 D(2,1,8,10) -91.821 -DE/DX = -0.0002 ! ! D9 D(3,1,8,9) -45.7059 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) 148.6956 -DE/DX = 0.0 ! ! D11 D(4,1,8,9) -170.9522 -DE/DX = -0.0006 ! ! D12 D(4,1,8,10) 23.4493 -DE/DX = -0.0006 ! ! D13 D(1,4,6,7) -169.2371 -DE/DX = 0.0011 ! ! D14 D(1,4,6,10) 15.9789 -DE/DX = -0.0004 ! ! D15 D(1,4,6,13) 91.1528 -DE/DX = 0.0006 ! ! D16 D(5,4,6,7) -6.1772 -DE/DX = 0.0009 ! ! D17 D(5,4,6,10) 179.0387 -DE/DX = -0.0006 ! ! D18 D(5,4,6,13) -105.7874 -DE/DX = 0.0005 ! ! D19 D(4,6,7,12) -67.1031 -DE/DX = -0.0027 ! ! D20 D(10,6,7,12) 106.9161 -DE/DX = -0.001 ! ! D21 D(13,6,7,12) -3.6751 -DE/DX = 0.0003 ! ! D22 D(4,6,10,8) -0.3191 -DE/DX = -0.0001 ! ! D23 D(4,6,10,11) 174.7678 -DE/DX = 0.0014 ! ! D24 D(4,6,10,14) 51.2046 -DE/DX = 0.0031 ! ! D25 D(4,6,10,15) 78.0008 -DE/DX = 0.0026 ! ! D26 D(7,6,10,8) -175.2657 -DE/DX = -0.0014 ! ! D27 D(7,6,10,11) -0.1788 -DE/DX = 0.0001 ! ! D28 D(7,6,10,14) -123.742 -DE/DX = 0.0018 ! ! D29 D(7,6,10,15) -96.9458 -DE/DX = 0.0012 ! ! D30 D(13,6,10,8) -51.2874 -DE/DX = -0.0033 ! ! D31 D(13,6,10,11) 123.7995 -DE/DX = -0.0018 ! ! D32 D(13,6,10,14) 0.2362 -DE/DX = -0.0001 ! ! D33 D(13,6,10,15) 27.0325 -DE/DX = -0.0007 ! ! D34 D(4,6,13,12) 124.1052 -DE/DX = 0.0 ! ! D35 D(4,6,13,14) -114.1771 -DE/DX = 0.0003 ! ! D36 D(4,6,13,18) 11.8594 -DE/DX = 0.0002 ! ! D37 D(7,6,13,12) 7.1313 -DE/DX = -0.0005 ! ! D38 D(7,6,13,14) 128.849 -DE/DX = -0.0002 ! ! D39 D(7,6,13,18) -105.1145 -DE/DX = -0.0003 ! ! D40 D(10,6,13,12) -122.1902 -DE/DX = -0.0001 ! ! D41 D(10,6,13,14) -0.4726 -DE/DX = 0.0002 ! ! D42 D(10,6,13,18) 125.564 -DE/DX = 0.0001 ! ! D43 D(6,7,12,13) 5.9431 -DE/DX = -0.0003 ! ! D44 D(6,7,12,17) -110.692 -DE/DX = 0.0 ! ! D45 D(6,7,12,23) 128.5487 -DE/DX = -0.0001 ! ! D46 D(1,8,10,6) -15.5009 -DE/DX = 0.0005 ! ! D47 D(1,8,10,11) 169.573 -DE/DX = -0.0011 ! ! D48 D(1,8,10,14) -89.782 -DE/DX = -0.0007 ! ! D49 D(1,8,10,15) -115.8698 -DE/DX = 0.0 ! ! D50 D(9,8,10,6) 179.8126 -DE/DX = 0.0007 ! ! D51 D(9,8,10,11) 4.8864 -DE/DX = -0.001 ! ! D52 D(9,8,10,14) 105.5315 -DE/DX = -0.0006 ! ! D53 D(9,8,10,15) 79.4436 -DE/DX = 0.0001 ! ! D54 D(6,10,14,13) -0.4694 -DE/DX = 0.0002 ! ! D55 D(6,10,14,19) -126.1256 -DE/DX = 0.0001 ! ! D56 D(8,10,14,13) 113.7522 -DE/DX = -0.0004 ! ! D57 D(8,10,14,19) -11.904 -DE/DX = -0.0005 ! ! D58 D(11,10,14,13) -129.2178 -DE/DX = 0.0006 ! ! D59 D(11,10,14,19) 105.1259 -DE/DX = 0.0005 ! ! D60 D(6,10,15,16) 56.0977 -DE/DX = 0.0002 ! ! D61 D(6,10,15,22) 179.5526 -DE/DX = -0.0001 ! ! D62 D(8,10,15,16) 161.9125 -DE/DX = 0.001 ! ! D63 D(8,10,15,22) -74.6325 -DE/DX = 0.0007 ! ! D64 D(7,12,13,6) -2.275 -DE/DX = 0.0001 ! ! D65 D(7,12,13,14) -86.6141 -DE/DX = 0.0004 ! ! D66 D(7,12,13,18) 110.6259 -DE/DX = 0.0002 ! ! D67 D(17,12,13,6) 81.307 -DE/DX = 0.0 ! ! D68 D(17,12,13,14) -3.0321 -DE/DX = 0.0003 ! ! D69 D(17,12,13,18) -165.7921 -DE/DX = 0.0 ! ! D70 D(23,12,13,6) -99.8245 -DE/DX = -0.0002 ! ! D71 D(23,12,13,14) 175.8363 -DE/DX = 0.0001 ! ! D72 D(23,12,13,18) 13.0764 -DE/DX = -0.0001 ! ! D73 D(7,12,17,16) 90.7061 -DE/DX = 0.0002 ! ! D74 D(7,12,17,21) -89.6232 -DE/DX = 0.0001 ! ! D75 D(13,12,17,16) 2.6534 -DE/DX = -0.0002 ! ! D76 D(13,12,17,21) -177.676 -DE/DX = -0.0003 ! ! D77 D(23,12,17,16) -176.2293 -DE/DX = -0.0001 ! ! D78 D(23,12,17,21) 3.4414 -DE/DX = -0.0001 ! ! D79 D(6,13,14,10) 0.2483 -DE/DX = -0.0001 ! ! D80 D(6,13,14,15) -76.7834 -DE/DX = 0.0004 ! ! D81 D(6,13,14,19) 119.8143 -DE/DX = 0.0001 ! ! D82 D(12,13,14,10) 77.8679 -DE/DX = -0.0004 ! ! D83 D(12,13,14,15) 0.8361 -DE/DX = 0.0 ! ! D84 D(12,13,14,19) -162.5662 -DE/DX = -0.0002 ! ! D85 D(18,13,14,10) -120.569 -DE/DX = -0.0002 ! ! D86 D(18,13,14,15) 162.3992 -DE/DX = 0.0003 ! ! D87 D(18,13,14,19) -1.0031 -DE/DX = 0.0001 ! ! D88 D(13,14,15,11) 85.8388 -DE/DX = -0.0003 ! ! D89 D(13,14,15,16) 1.7812 -DE/DX = -0.0004 ! ! D90 D(13,14,15,22) -177.0844 -DE/DX = 0.0001 ! ! D91 D(19,14,15,11) -109.6767 -DE/DX = -0.0001 ! ! D92 D(19,14,15,16) 166.2657 -DE/DX = -0.0002 ! ! D93 D(19,14,15,22) -12.5999 -DE/DX = 0.0003 ! ! D94 D(10,15,16,17) -71.1357 -DE/DX = -0.0005 ! ! D95 D(10,15,16,20) 109.1452 -DE/DX = -0.0005 ! ! D96 D(11,15,16,17) -90.7393 -DE/DX = -0.0004 ! ! D97 D(11,15,16,20) 89.5416 -DE/DX = -0.0004 ! ! D98 D(14,15,16,17) -2.1938 -DE/DX = 0.0005 ! ! D99 D(14,15,16,20) 178.0871 -DE/DX = 0.0005 ! ! D100 D(22,15,16,17) 176.6888 -DE/DX = 0.0 ! ! D101 D(22,15,16,20) -3.0303 -DE/DX = 0.0 ! ! D102 D(15,16,17,12) -0.0581 -DE/DX = -0.0002 ! ! D103 D(15,16,17,21) -179.7009 -DE/DX = -0.0001 ! ! D104 D(20,16,17,12) 179.6371 -DE/DX = -0.0002 ! ! D105 D(20,16,17,21) -0.0056 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003663 0.003973 -0.047699 2 1 0 -0.052239 0.018893 1.063358 3 1 0 1.074855 0.009842 -0.289859 4 6 0 -0.792644 -1.174740 -0.586097 5 1 0 -0.452722 -2.192284 -0.490323 6 6 0 -2.082700 -0.744069 -0.839347 7 1 0 -2.934211 -1.360121 -1.071957 8 6 0 -0.811235 1.152258 -0.619266 9 1 0 -0.479450 2.175388 -0.573077 10 6 0 -2.092526 0.695968 -0.864146 11 1 0 -2.951723 1.291730 -1.120345 12 6 0 -1.013563 -1.551321 -3.345868 13 6 0 -0.002475 -0.749720 -2.594827 14 6 0 -0.005357 0.619553 -2.638645 15 6 0 -1.026862 1.371006 -3.421489 16 6 0 -2.071416 0.552561 -4.121696 17 6 0 -2.065501 -0.780633 -4.086587 18 1 0 0.879019 -1.311672 -2.272981 19 1 0 0.866187 1.206971 -2.338967 20 1 0 -2.824430 1.133502 -4.659637 21 1 0 -2.813233 -1.395780 -4.592938 22 8 0 -1.014675 2.580781 -3.514203 23 8 0 -0.983841 -2.763599 -3.380101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112562 0.000000 3 H 1.098239 1.761141 0.000000 4 C 1.520968 2.166486 2.231266 0.000000 5 H 2.286427 2.731961 2.687571 1.077086 0.000000 6 C 2.353547 2.885336 3.292487 1.383422 2.208160 7 H 3.397199 3.842787 4.308258 2.203800 2.681153 8 C 1.519640 2.166059 2.229565 2.327309 3.366173 9 H 2.285708 2.740602 2.680610 3.364761 4.368538 10 C 2.353603 2.887295 3.291334 2.294897 3.342260 11 H 3.397527 3.846515 4.306539 3.321222 4.333623 12 C 3.785711 4.778178 4.017202 2.794093 2.979852 13 C 2.656304 3.738390 2.655269 2.200001 2.590879 14 C 2.663085 3.750709 2.656201 2.837651 3.566770 15 C 3.783282 4.784554 4.009625 3.817739 4.649560 16 C 4.604819 5.589872 4.987640 4.137546 4.831275 17 C 4.605395 5.586985 4.990174 3.745519 4.186518 18 H 2.729295 3.710634 2.391135 2.378820 2.393091 19 H 2.727831 3.718986 2.382332 3.390696 4.088024 20 H 5.526655 6.456010 5.963388 5.103906 5.836868 21 H 5.527514 6.451207 5.967369 4.492929 4.799780 22 O 4.437747 5.333256 4.623014 4.767288 5.678185 23 O 4.442919 5.324892 4.634631 3.219859 2.993211 6 7 8 9 10 6 C 0.000000 7 H 1.076429 0.000000 8 C 2.293712 3.320242 0.000000 9 H 3.341338 4.332962 1.076573 0.000000 10 C 1.440284 2.231395 1.381982 2.208035 0.000000 11 H 2.231286 2.652351 2.202776 2.681881 1.076471 12 C 2.842069 2.982636 3.845079 4.675682 3.517586 13 C 2.721962 3.359583 2.859100 3.587650 3.074668 14 C 3.067946 3.866756 2.238550 2.629061 2.740613 15 C 3.500828 4.076437 2.819007 3.010007 2.851547 16 C 3.529192 3.701848 3.770241 4.214335 3.260774 17 C 3.247492 3.190370 4.163120 4.857815 3.544744 18 H 3.339051 3.998191 3.415067 4.110316 3.852988 19 H 3.840749 4.757973 2.402938 2.422177 3.345177 20 H 4.320886 4.370544 4.514190 4.825394 3.890100 21 H 3.879156 3.523239 5.127433 5.861661 4.335749 22 O 4.398882 5.017957 3.234614 3.016791 3.425943 23 O 3.426577 3.331850 4.794366 5.703279 4.419030 11 12 13 14 15 11 H 0.000000 12 C 4.097847 0.000000 13 C 3.878102 1.492958 0.000000 14 C 3.382030 2.495863 1.369976 0.000000 15 C 3.001106 2.923336 2.496041 1.490302 0.000000 16 C 3.213942 2.479371 2.882322 2.544116 1.500412 17 C 3.725409 1.499732 2.546051 2.881188 2.480056 18 H 4.772929 2.188694 1.093804 2.155333 3.485429 19 H 4.008574 3.486471 2.156079 1.092912 2.186869 20 H 3.545113 3.494782 3.971573 3.506525 2.195602 21 H 4.393267 2.195037 3.508589 3.970515 3.495500 22 O 3.338317 4.135529 3.600283 2.373129 1.213383 23 O 5.042297 1.213126 2.373909 3.599014 4.135037 16 17 18 19 20 16 C 0.000000 17 C 1.333670 0.000000 18 H 3.949453 3.498766 0.000000 19 H 3.497983 3.949625 2.519539 0.000000 20 H 1.092658 2.137352 5.038902 4.360225 0.000000 21 H 2.137380 1.092657 4.361421 5.039130 2.530186 22 O 2.366311 3.568048 4.503098 2.608865 2.584927 23 O 3.567871 2.366699 2.608458 4.502443 4.495818 21 22 23 21 H 0.000000 22 O 4.495722 0.000000 23 O 2.586229 5.346152 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421513 0.093467 0.529208 2 1 0 3.489965 0.147206 0.223730 3 1 0 2.427910 0.089677 1.627421 4 6 0 1.642514 1.223225 -0.126651 5 1 0 1.746508 2.250101 0.181290 6 6 0 1.133384 0.756868 -1.325464 7 1 0 0.675550 1.343389 -2.103334 8 6 0 1.756382 -1.101285 -0.133719 9 1 0 1.942146 -2.114054 0.180608 10 6 0 1.200074 -0.681870 -1.327238 11 1 0 0.795848 -1.306232 -2.105418 12 6 0 -1.114448 1.422771 0.281141 13 6 0 -0.104684 0.686097 1.097604 14 6 0 -0.059488 -0.683103 1.106784 15 6 0 -1.002205 -1.498396 0.289726 16 6 0 -1.971183 -0.742269 -0.570848 17 6 0 -2.021831 0.590431 -0.575051 18 1 0 0.370568 1.281185 1.882723 19 1 0 0.466209 -1.236530 1.888971 20 1 0 -2.626323 -1.367764 -1.181954 21 1 0 -2.722327 1.160587 -1.189972 22 8 0 -1.011448 -2.711249 0.324391 23 8 0 -1.219330 2.630853 0.315982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0622178 1.0395334 0.6804065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17974 -1.17791 -1.14664 -1.07622 -0.98639 Alpha occ. eigenvalues -- -0.93189 -0.92211 -0.88738 -0.80988 -0.78363 Alpha occ. eigenvalues -- -0.73554 -0.70076 -0.66023 -0.63297 -0.62593 Alpha occ. eigenvalues -- -0.61650 -0.59443 -0.57083 -0.54677 -0.53985 Alpha occ. eigenvalues -- -0.52878 -0.51123 -0.50905 -0.50439 -0.50249 Alpha occ. eigenvalues -- -0.48521 -0.47913 -0.43948 -0.41946 -0.39540 Alpha occ. eigenvalues -- -0.37683 -0.37141 -0.35117 Alpha virt. eigenvalues -- -0.05876 -0.00930 -0.00404 0.02461 0.04535 Alpha virt. eigenvalues -- 0.07291 0.08997 0.10648 0.11557 0.11615 Alpha virt. eigenvalues -- 0.13356 0.13487 0.14171 0.15196 0.16056 Alpha virt. eigenvalues -- 0.17267 0.17513 0.18422 0.18792 0.19155 Alpha virt. eigenvalues -- 0.19372 0.20043 0.20070 0.20377 0.20383 Alpha virt. eigenvalues -- 0.20499 0.21238 0.21597 0.21631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.306764 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.824812 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079048 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847065 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.178549 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840129 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.073614 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847323 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.183006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839565 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.477368 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.247029 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.261992 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.475374 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.232855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.235749 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821105 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.820401 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818069 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.817833 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.467059 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.465360 Mulliken charges: 1 1 C -0.306764 2 H 0.175188 3 H 0.160068 4 C -0.079048 5 H 0.152935 6 C -0.178549 7 H 0.159871 8 C -0.073614 9 H 0.152677 10 C -0.183006 11 H 0.160435 12 C 0.522632 13 C -0.247029 14 C -0.261992 15 C 0.524626 16 C -0.232855 17 C -0.235749 18 H 0.178895 19 H 0.179599 20 H 0.181931 21 H 0.182167 22 O -0.467059 23 O -0.465360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028491 4 C 0.073887 6 C -0.018678 8 C 0.079063 10 C -0.022571 12 C 0.522632 13 C -0.068134 14 C -0.082392 15 C 0.524626 16 C -0.050924 17 C -0.053582 22 O -0.467059 23 O -0.465360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2597 Y= 0.1253 Z= -0.1796 Tot= 2.2703 N-N= 4.375131578692D+02 E-N=-7.894544849343D+02 KE=-4.148464063116D+01 B after Tr= 0.070007 -0.001765 -0.004673 Rot= 0.999924 -0.001460 -0.011751 -0.003309 Ang= -1.41 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 C,1,B7,4,A6,6,D5,0 H,8,B8,1,A7,4,D6,0 C,8,B9,1,A8,4,D7,0 H,10,B10,8,A9,1,D8,0 C,1,B11,8,A10,10,D9,0 C,12,B12,1,A11,8,D10,0 C,13,B13,12,A12,1,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,12,B16,1,A15,8,D14,0 H,13,B17,12,A16,1,D15,0 H,14,B18,13,A17,12,D16,0 H,16,B19,15,A18,14,D17,0 H,17,B20,12,A19,1,D18,0 O,15,B21,14,A20,13,D19,0 O,12,B22,1,A21,8,D20,0 Variables: B1=1.11256239 B2=1.09823898 B3=1.52096772 B4=1.07708649 B5=1.38342203 B6=1.07642889 B7=1.51963954 B8=1.07657306 B9=1.3819818 B10=1.07647097 B11=3.78571076 B12=1.49295811 B13=1.3699765 B14=1.49030179 B15=1.50041193 B16=1.4997324 B17=1.0938037 B18=1.0929121 B19=1.09265814 B20=1.09265734 B21=1.21338331 B22=1.21312625 A1=105.61292383 A2=115.89655465 A3=122.37292807 A4=108.16547627 A5=126.80239824 A6=99.88681004 A7=122.46058043 A8=108.32056454 A9=126.83050612 A10=80.71569294 A11=32.77222954 A12=121.27393673 A13=121.48084372 A14=116.56924862 A15=114.05702433 A16=114.70571096 A17=121.78650345 A18=114.80382256 A19=114.80741232 A20=122.41054263 A21=115.37541207 D1=-121.69003027 D2=47.11836782 D3=-148.83032161 D4=-169.23707783 D5=-23.61382831 D6=-170.95221116 D7=23.44933098 D8=169.5729882 D9=58.57783495 D10=91.18056196 D11=-96.74135359 D12=0.83609678 D13=1.78116071 D14=-11.06169048 D15=100.49867988 D16=-162.56618798 D17=178.08714952 D18=-141.40898832 D19=-177.08442301 D20=-158.00191905 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C11H10O2|ESC14|14-Nov-201 6|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-0.0494174139,0.0034309346, -0.0223574035|H,-0.1053196549,0.018350439,1.0886994934|H,1.0217749672, 0.0092995417,-0.2645170588|C,-0.8457245445,-1.1752824693,-0.5607554574 |H,-0.5058022654,-2.1928262786,-0.4649809693|C,-2.1357801593,-0.744611 4091,-0.8140052427|H,-2.9872912205,-1.3606638205,-1.0466154386|C,-0.86 43148796,1.1517156558,-0.5939242416|H,-0.5325301463,2.1748456933,-0.54 77357839|C,-2.1456061007,0.6954258912,-0.8388041128|H,-3.0048030312,1. 2911877669,-1.0950035909|C,-1.0666431427,-1.5518631801,-3.3205262833|C ,-0.0555555188,-0.7502625141,-2.5694856004|C,-0.0584376548,0.619010015 2,-2.6133037746|C,-1.0799426352,1.3704638317,-3.3961474182|C,-2.124496 3617,0.5520184066,-4.096354929|C,-2.1185810042,-0.7811758153,-4.061245 5169|H,0.8259385917,-1.3122144029,-2.2476397481|H,0.8131070267,1.20642 80347,-2.313625942|H,-2.8775097766,1.1329593302,-4.6342956801|H,-2.866 313219,-1.3963224701,-4.5675963655|O,-1.0677548792,2.5802384499,-3.488 8613779|O,-1.0369208481,-2.7641420131,-3.3547596977||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0439598|RMSD=8.125e-009|RMSF=4.337e-003|Dipole= 0.1323269,0.0081289,0.8833113|PG=C01 [X(C11H10O2)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 18:26:05 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0036627512,0.0039734813,-0.0476989469 H,0,-0.0522394898,0.0188929857,1.0633579499 H,0,1.0748551323,0.0098420884,-0.2898586022 C,0,-0.7926443794,-1.1747399226,-0.5860970009 H,0,-0.4527221004,-2.1922837319,-0.4903225127 C,0,-2.0826999942,-0.7440688624,-0.8393467862 H,0,-2.9342110554,-1.3601212739,-1.071956982 C,0,-0.8112347145,1.1522582025,-0.619265785 H,0,-0.4794499812,2.1753882399,-0.5730773273 C,0,-2.0925259356,0.6959684379,-0.8641456563 H,0,-2.9517228662,1.2917303135,-1.1203451343 C,0,-1.0135629776,-1.5513206334,-3.3458678267 C,0,-0.0024753537,-0.7497199674,-2.5948271438 C,0,-0.0053574897,0.6195525619,-2.638645318 C,0,-1.0268624702,1.3710063784,-3.4214889616 C,0,-2.0714161966,0.5525609533,-4.1216964725 C,0,-2.0655008391,-0.7806332687,-4.0865870603 H,0,0.8790187567,-1.3116718562,-2.2729812915 H,0,0.8661871918,1.2069705813,-2.3389674855 H,0,-2.8244296116,1.1335018769,-4.6596372236 H,0,-2.8132330539,-1.3957799234,-4.592937909 O,0,-1.0146747141,2.5807809965,-3.5142029214 O,0,-0.9838406831,-2.7635994664,-3.3801012412 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1126 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.521 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5196 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0771 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3834 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R8 R(6,7) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4403 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.722 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.9826 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0766 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.382 calculate D2E/DX2 analytically ! ! R14 R(8,14) 2.2386 frozen, calculate D2E/DX2 analyt! ! R15 R(10,11) 1.0765 calculate D2E/DX2 analytically ! ! R16 R(10,14) 2.7406 calculate D2E/DX2 analytically ! ! R17 R(10,15) 2.8515 calculate D2E/DX2 analytically ! ! R18 R(11,15) 3.0011 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.493 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.4997 calculate D2E/DX2 analytically ! ! R21 R(12,23) 1.2131 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.37 calculate D2E/DX2 analytically ! ! R23 R(13,18) 1.0938 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.4903 calculate D2E/DX2 analytically ! ! R25 R(14,19) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.5004 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.2134 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.3337 calculate D2E/DX2 analytically ! ! R29 R(16,20) 1.0927 calculate D2E/DX2 analytically ! ! R30 R(17,21) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.6129 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.7302 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.7876 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.8966 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 115.8532 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.8868 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.3729 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.1655 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 127.2052 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 126.8024 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 108.7094 calculate D2E/DX2 analytically ! ! A12 A(4,6,13) 53.47 calculate D2E/DX2 analytically ! ! A13 A(7,6,10) 124.2702 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 117.6453 calculate D2E/DX2 analytically ! ! A15 A(10,6,13) 89.7814 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 72.0638 calculate D2E/DX2 analytically ! ! A17 A(1,8,9) 122.4606 calculate D2E/DX2 analytically ! ! A18 A(1,8,10) 108.3206 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 127.3811 calculate D2E/DX2 analytically ! ! A20 A(6,10,8) 108.7076 calculate D2E/DX2 analytically ! ! A21 A(6,10,11) 124.2558 calculate D2E/DX2 analytically ! ! A22 A(6,10,14) 88.7437 calculate D2E/DX2 analytically ! ! A23 A(6,10,15) 104.4526 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 126.8305 calculate D2E/DX2 analytically ! ! A25 A(8,10,14) 54.3984 calculate D2E/DX2 analytically ! ! A26 A(8,10,15) 74.5895 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 117.9815 calculate D2E/DX2 analytically ! ! A28 A(7,12,13) 91.0407 calculate D2E/DX2 analytically ! ! A29 A(7,12,17) 83.7957 calculate D2E/DX2 analytically ! ! A30 A(7,12,23) 95.8169 calculate D2E/DX2 analytically ! ! A31 A(13,12,17) 116.5879 calculate D2E/DX2 analytically ! ! A32 A(13,12,23) 122.2862 calculate D2E/DX2 analytically ! ! A33 A(17,12,23) 121.116 calculate D2E/DX2 analytically ! ! A34 A(6,13,12) 78.9294 calculate D2E/DX2 analytically ! ! A35 A(6,13,14) 90.9709 calculate D2E/DX2 analytically ! ! A36 A(6,13,18) 115.2897 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 121.2739 calculate D2E/DX2 analytically ! ! A38 A(12,13,18) 114.7057 calculate D2E/DX2 analytically ! ! A39 A(14,13,18) 121.6415 calculate D2E/DX2 analytically ! ! A40 A(10,14,13) 90.502 calculate D2E/DX2 analytically ! ! A41 A(10,14,19) 114.506 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 121.4808 calculate D2E/DX2 analytically ! ! A43 A(13,14,19) 121.7865 calculate D2E/DX2 analytically ! ! A44 A(15,14,19) 114.8109 calculate D2E/DX2 analytically ! ! A45 A(10,15,16) 91.6748 calculate D2E/DX2 analytically ! ! A46 A(10,15,22) 107.957 calculate D2E/DX2 analytically ! ! A47 A(11,15,14) 91.3484 calculate D2E/DX2 analytically ! ! A48 A(11,15,16) 84.0826 calculate D2E/DX2 analytically ! ! A49 A(11,15,22) 95.2423 calculate D2E/DX2 analytically ! ! A50 A(14,15,16) 116.5692 calculate D2E/DX2 analytically ! ! A51 A(14,15,22) 122.4105 calculate D2E/DX2 analytically ! ! A52 A(16,15,22) 121.0103 calculate D2E/DX2 analytically ! ! A53 A(15,16,17) 121.9996 calculate D2E/DX2 analytically ! ! A54 A(15,16,20) 114.8038 calculate D2E/DX2 analytically ! ! A55 A(17,16,20) 123.196 calculate D2E/DX2 analytically ! ! A56 A(12,17,16) 121.9928 calculate D2E/DX2 analytically ! ! A57 A(12,17,21) 114.8074 calculate D2E/DX2 analytically ! ! A58 A(16,17,21) 123.1989 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -72.3512 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 91.7001 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 47.1184 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -148.8303 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,5) 172.3349 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,6) -23.6138 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 73.7775 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -91.821 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -45.7059 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) 148.6956 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,9) -170.9522 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,10) 23.4493 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -169.2371 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,10) 15.9789 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,13) 91.1528 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) -6.1772 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,10) 179.0387 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,13) -105.7874 calculate D2E/DX2 analytically ! ! D19 D(4,6,7,12) -67.1031 calculate D2E/DX2 analytically ! ! D20 D(10,6,7,12) 106.9161 calculate D2E/DX2 analytically ! ! D21 D(13,6,7,12) -3.6751 calculate D2E/DX2 analytically ! ! D22 D(4,6,10,8) -0.3191 calculate D2E/DX2 analytically ! ! D23 D(4,6,10,11) 174.7678 calculate D2E/DX2 analytically ! ! D24 D(4,6,10,14) 51.2046 calculate D2E/DX2 analytically ! ! D25 D(4,6,10,15) 78.0008 calculate D2E/DX2 analytically ! ! D26 D(7,6,10,8) -175.2657 calculate D2E/DX2 analytically ! ! D27 D(7,6,10,11) -0.1788 calculate D2E/DX2 analytically ! ! D28 D(7,6,10,14) -123.742 calculate D2E/DX2 analytically ! ! D29 D(7,6,10,15) -96.9458 calculate D2E/DX2 analytically ! ! D30 D(13,6,10,8) -51.2874 calculate D2E/DX2 analytically ! ! D31 D(13,6,10,11) 123.7995 calculate D2E/DX2 analytically ! ! D32 D(13,6,10,14) 0.2362 calculate D2E/DX2 analytically ! ! D33 D(13,6,10,15) 27.0325 calculate D2E/DX2 analytically ! ! D34 D(4,6,13,12) 124.1052 calculate D2E/DX2 analytically ! ! D35 D(4,6,13,14) -114.1771 calculate D2E/DX2 analytically ! ! D36 D(4,6,13,18) 11.8594 calculate D2E/DX2 analytically ! ! D37 D(7,6,13,12) 7.1313 calculate D2E/DX2 analytically ! ! D38 D(7,6,13,14) 128.849 calculate D2E/DX2 analytically ! ! D39 D(7,6,13,18) -105.1145 calculate D2E/DX2 analytically ! ! D40 D(10,6,13,12) -122.1902 calculate D2E/DX2 analytically ! ! D41 D(10,6,13,14) -0.4726 calculate D2E/DX2 analytically ! ! D42 D(10,6,13,18) 125.564 calculate D2E/DX2 analytically ! ! D43 D(6,7,12,13) 5.9431 calculate D2E/DX2 analytically ! ! D44 D(6,7,12,17) -110.692 calculate D2E/DX2 analytically ! ! D45 D(6,7,12,23) 128.5487 calculate D2E/DX2 analytically ! ! D46 D(1,8,10,6) -15.5009 calculate D2E/DX2 analytically ! ! D47 D(1,8,10,11) 169.573 calculate D2E/DX2 analytically ! ! D48 D(1,8,10,14) -89.782 calculate D2E/DX2 analytically ! ! D49 D(1,8,10,15) -115.8698 calculate D2E/DX2 analytically ! ! D50 D(9,8,10,6) 179.8126 calculate D2E/DX2 analytically ! ! D51 D(9,8,10,11) 4.8864 calculate D2E/DX2 analytically ! ! D52 D(9,8,10,14) 105.5315 calculate D2E/DX2 analytically ! ! D53 D(9,8,10,15) 79.4436 calculate D2E/DX2 analytically ! ! D54 D(6,10,14,13) -0.4694 calculate D2E/DX2 analytically ! ! D55 D(6,10,14,19) -126.1256 calculate D2E/DX2 analytically ! ! D56 D(8,10,14,13) 113.7522 calculate D2E/DX2 analytically ! ! D57 D(8,10,14,19) -11.904 calculate D2E/DX2 analytically ! ! D58 D(11,10,14,13) -129.2178 calculate D2E/DX2 analytically ! ! D59 D(11,10,14,19) 105.1259 calculate D2E/DX2 analytically ! ! D60 D(6,10,15,16) 56.0977 calculate D2E/DX2 analytically ! ! D61 D(6,10,15,22) 179.5526 calculate D2E/DX2 analytically ! ! D62 D(8,10,15,16) 161.9125 calculate D2E/DX2 analytically ! ! D63 D(8,10,15,22) -74.6325 calculate D2E/DX2 analytically ! ! D64 D(7,12,13,6) -2.275 calculate D2E/DX2 analytically ! ! D65 D(7,12,13,14) -86.6141 calculate D2E/DX2 analytically ! ! D66 D(7,12,13,18) 110.6259 calculate D2E/DX2 analytically ! ! D67 D(17,12,13,6) 81.307 calculate D2E/DX2 analytically ! ! D68 D(17,12,13,14) -3.0321 calculate D2E/DX2 analytically ! ! D69 D(17,12,13,18) -165.7921 calculate D2E/DX2 analytically ! ! D70 D(23,12,13,6) -99.8245 calculate D2E/DX2 analytically ! ! D71 D(23,12,13,14) 175.8363 calculate D2E/DX2 analytically ! ! D72 D(23,12,13,18) 13.0764 calculate D2E/DX2 analytically ! ! D73 D(7,12,17,16) 90.7061 calculate D2E/DX2 analytically ! ! D74 D(7,12,17,21) -89.6232 calculate D2E/DX2 analytically ! ! D75 D(13,12,17,16) 2.6534 calculate D2E/DX2 analytically ! ! D76 D(13,12,17,21) -177.676 calculate D2E/DX2 analytically ! ! D77 D(23,12,17,16) -176.2293 calculate D2E/DX2 analytically ! ! D78 D(23,12,17,21) 3.4414 calculate D2E/DX2 analytically ! ! D79 D(6,13,14,10) 0.2483 calculate D2E/DX2 analytically ! ! D80 D(6,13,14,15) -76.7834 calculate D2E/DX2 analytically ! ! D81 D(6,13,14,19) 119.8143 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,10) 77.8679 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,15) 0.8361 calculate D2E/DX2 analytically ! ! D84 D(12,13,14,19) -162.5662 calculate D2E/DX2 analytically ! ! D85 D(18,13,14,10) -120.569 calculate D2E/DX2 analytically ! ! D86 D(18,13,14,15) 162.3992 calculate D2E/DX2 analytically ! ! D87 D(18,13,14,19) -1.0031 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,11) 85.8388 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,16) 1.7812 calculate D2E/DX2 analytically ! ! D90 D(13,14,15,22) -177.0844 calculate D2E/DX2 analytically ! ! D91 D(19,14,15,11) -109.6767 calculate D2E/DX2 analytically ! ! D92 D(19,14,15,16) 166.2657 calculate D2E/DX2 analytically ! ! D93 D(19,14,15,22) -12.5999 calculate D2E/DX2 analytically ! ! D94 D(10,15,16,17) -71.1357 calculate D2E/DX2 analytically ! ! D95 D(10,15,16,20) 109.1452 calculate D2E/DX2 analytically ! ! D96 D(11,15,16,17) -90.7393 calculate D2E/DX2 analytically ! ! D97 D(11,15,16,20) 89.5416 calculate D2E/DX2 analytically ! ! D98 D(14,15,16,17) -2.1938 calculate D2E/DX2 analytically ! ! D99 D(14,15,16,20) 178.0871 calculate D2E/DX2 analytically ! ! D100 D(22,15,16,17) 176.6888 calculate D2E/DX2 analytically ! ! D101 D(22,15,16,20) -3.0303 calculate D2E/DX2 analytically ! ! D102 D(15,16,17,12) -0.0581 calculate D2E/DX2 analytically ! ! D103 D(15,16,17,21) -179.7009 calculate D2E/DX2 analytically ! ! D104 D(20,16,17,12) 179.6371 calculate D2E/DX2 analytically ! ! D105 D(20,16,17,21) -0.0056 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003663 0.003973 -0.047699 2 1 0 -0.052239 0.018893 1.063358 3 1 0 1.074855 0.009842 -0.289859 4 6 0 -0.792644 -1.174740 -0.586097 5 1 0 -0.452722 -2.192284 -0.490323 6 6 0 -2.082700 -0.744069 -0.839347 7 1 0 -2.934211 -1.360121 -1.071957 8 6 0 -0.811235 1.152258 -0.619266 9 1 0 -0.479450 2.175388 -0.573077 10 6 0 -2.092526 0.695968 -0.864146 11 1 0 -2.951723 1.291730 -1.120345 12 6 0 -1.013563 -1.551321 -3.345868 13 6 0 -0.002475 -0.749720 -2.594827 14 6 0 -0.005357 0.619553 -2.638645 15 6 0 -1.026862 1.371006 -3.421489 16 6 0 -2.071416 0.552561 -4.121696 17 6 0 -2.065501 -0.780633 -4.086587 18 1 0 0.879019 -1.311672 -2.272981 19 1 0 0.866187 1.206971 -2.338967 20 1 0 -2.824430 1.133502 -4.659637 21 1 0 -2.813233 -1.395780 -4.592938 22 8 0 -1.014675 2.580781 -3.514203 23 8 0 -0.983841 -2.763599 -3.380101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112562 0.000000 3 H 1.098239 1.761141 0.000000 4 C 1.520968 2.166486 2.231266 0.000000 5 H 2.286427 2.731961 2.687571 1.077086 0.000000 6 C 2.353547 2.885336 3.292487 1.383422 2.208160 7 H 3.397199 3.842787 4.308258 2.203800 2.681153 8 C 1.519640 2.166059 2.229565 2.327309 3.366173 9 H 2.285708 2.740602 2.680610 3.364761 4.368538 10 C 2.353603 2.887295 3.291334 2.294897 3.342260 11 H 3.397527 3.846515 4.306539 3.321222 4.333623 12 C 3.785711 4.778178 4.017202 2.794093 2.979852 13 C 2.656304 3.738390 2.655269 2.200001 2.590879 14 C 2.663085 3.750709 2.656201 2.837651 3.566770 15 C 3.783282 4.784554 4.009625 3.817739 4.649560 16 C 4.604819 5.589872 4.987640 4.137546 4.831275 17 C 4.605395 5.586985 4.990174 3.745519 4.186518 18 H 2.729295 3.710634 2.391135 2.378820 2.393091 19 H 2.727831 3.718986 2.382332 3.390696 4.088024 20 H 5.526655 6.456010 5.963388 5.103906 5.836868 21 H 5.527514 6.451207 5.967369 4.492929 4.799780 22 O 4.437747 5.333256 4.623014 4.767288 5.678185 23 O 4.442919 5.324892 4.634631 3.219859 2.993211 6 7 8 9 10 6 C 0.000000 7 H 1.076429 0.000000 8 C 2.293712 3.320242 0.000000 9 H 3.341338 4.332962 1.076573 0.000000 10 C 1.440284 2.231395 1.381982 2.208035 0.000000 11 H 2.231286 2.652351 2.202776 2.681881 1.076471 12 C 2.842069 2.982636 3.845079 4.675682 3.517586 13 C 2.721962 3.359583 2.859100 3.587650 3.074668 14 C 3.067946 3.866756 2.238550 2.629061 2.740613 15 C 3.500828 4.076437 2.819007 3.010007 2.851547 16 C 3.529192 3.701848 3.770241 4.214335 3.260774 17 C 3.247492 3.190370 4.163120 4.857815 3.544744 18 H 3.339051 3.998191 3.415067 4.110316 3.852988 19 H 3.840749 4.757973 2.402938 2.422177 3.345177 20 H 4.320886 4.370544 4.514190 4.825394 3.890100 21 H 3.879156 3.523239 5.127433 5.861661 4.335749 22 O 4.398882 5.017957 3.234614 3.016791 3.425943 23 O 3.426577 3.331850 4.794366 5.703279 4.419030 11 12 13 14 15 11 H 0.000000 12 C 4.097847 0.000000 13 C 3.878102 1.492958 0.000000 14 C 3.382030 2.495863 1.369976 0.000000 15 C 3.001106 2.923336 2.496041 1.490302 0.000000 16 C 3.213942 2.479371 2.882322 2.544116 1.500412 17 C 3.725409 1.499732 2.546051 2.881188 2.480056 18 H 4.772929 2.188694 1.093804 2.155333 3.485429 19 H 4.008574 3.486471 2.156079 1.092912 2.186869 20 H 3.545113 3.494782 3.971573 3.506525 2.195602 21 H 4.393267 2.195037 3.508589 3.970515 3.495500 22 O 3.338317 4.135529 3.600283 2.373129 1.213383 23 O 5.042297 1.213126 2.373909 3.599014 4.135037 16 17 18 19 20 16 C 0.000000 17 C 1.333670 0.000000 18 H 3.949453 3.498766 0.000000 19 H 3.497983 3.949625 2.519539 0.000000 20 H 1.092658 2.137352 5.038902 4.360225 0.000000 21 H 2.137380 1.092657 4.361421 5.039130 2.530186 22 O 2.366311 3.568048 4.503098 2.608865 2.584927 23 O 3.567871 2.366699 2.608458 4.502443 4.495818 21 22 23 21 H 0.000000 22 O 4.495722 0.000000 23 O 2.586229 5.346152 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421513 0.093467 0.529208 2 1 0 3.489965 0.147206 0.223730 3 1 0 2.427910 0.089677 1.627421 4 6 0 1.642514 1.223225 -0.126651 5 1 0 1.746508 2.250101 0.181290 6 6 0 1.133384 0.756868 -1.325464 7 1 0 0.675550 1.343389 -2.103334 8 6 0 1.756382 -1.101285 -0.133719 9 1 0 1.942146 -2.114054 0.180608 10 6 0 1.200074 -0.681870 -1.327238 11 1 0 0.795848 -1.306232 -2.105418 12 6 0 -1.114448 1.422771 0.281141 13 6 0 -0.104684 0.686097 1.097604 14 6 0 -0.059488 -0.683103 1.106784 15 6 0 -1.002205 -1.498396 0.289726 16 6 0 -1.971183 -0.742269 -0.570848 17 6 0 -2.021831 0.590431 -0.575051 18 1 0 0.370568 1.281185 1.882723 19 1 0 0.466209 -1.236530 1.888971 20 1 0 -2.626323 -1.367764 -1.181954 21 1 0 -2.722327 1.160587 -1.189972 22 8 0 -1.011448 -2.711249 0.324391 23 8 0 -1.219330 2.630853 0.315982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0622178 1.0395334 0.6804065 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.5131578692 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_min.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=915788. 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) = 0.439597629918E-01 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.78D-01 Max=3.79D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.82D-02 Max=4.98D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.12D-02 Max=1.44D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.25D-03 Max=2.09D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.79D-04 Max=5.19D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.61D-05 Max=8.27D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.61D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.23D-06 Max=3.45D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=4.96D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.37D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=4.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17974 -1.17791 -1.14664 -1.07622 -0.98639 Alpha occ. eigenvalues -- -0.93189 -0.92211 -0.88738 -0.80988 -0.78363 Alpha occ. eigenvalues -- -0.73554 -0.70076 -0.66023 -0.63297 -0.62593 Alpha occ. eigenvalues -- -0.61650 -0.59443 -0.57083 -0.54677 -0.53985 Alpha occ. eigenvalues -- -0.52878 -0.51123 -0.50905 -0.50439 -0.50249 Alpha occ. eigenvalues -- -0.48521 -0.47913 -0.43948 -0.41946 -0.39540 Alpha occ. eigenvalues -- -0.37683 -0.37141 -0.35117 Alpha virt. eigenvalues -- -0.05876 -0.00930 -0.00404 0.02461 0.04535 Alpha virt. eigenvalues -- 0.07291 0.08997 0.10648 0.11557 0.11615 Alpha virt. eigenvalues -- 0.13356 0.13487 0.14171 0.15196 0.16056 Alpha virt. eigenvalues -- 0.17267 0.17513 0.18422 0.18792 0.19155 Alpha virt. eigenvalues -- 0.19372 0.20043 0.20070 0.20377 0.20383 Alpha virt. eigenvalues -- 0.20499 0.21238 0.21597 0.21631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.306764 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.824812 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079048 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847065 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.178549 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840129 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.073614 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847323 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.183006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839565 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.477368 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.247029 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.261992 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.475374 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.232855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.235749 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821105 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.820401 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818069 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.817833 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.467059 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.465360 Mulliken charges: 1 1 C -0.306764 2 H 0.175188 3 H 0.160068 4 C -0.079048 5 H 0.152935 6 C -0.178549 7 H 0.159871 8 C -0.073614 9 H 0.152677 10 C -0.183006 11 H 0.160435 12 C 0.522632 13 C -0.247029 14 C -0.261992 15 C 0.524626 16 C -0.232855 17 C -0.235749 18 H 0.178895 19 H 0.179599 20 H 0.181931 21 H 0.182167 22 O -0.467059 23 O -0.465360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028491 4 C 0.073887 6 C -0.018678 8 C 0.079063 10 C -0.022571 12 C 0.522632 13 C -0.068134 14 C -0.082392 15 C 0.524626 16 C -0.050924 17 C -0.053582 22 O -0.467059 23 O -0.465360 APT charges: 1 1 C -0.407289 2 H 0.200011 3 H 0.170343 4 C -0.146585 5 H 0.165110 6 C -0.239543 7 H 0.184119 8 C -0.117294 9 H 0.161109 10 C -0.251989 11 H 0.184036 12 C 1.159970 13 C -0.288205 14 C -0.343716 15 C 1.171147 16 C -0.401751 17 C -0.407550 18 H 0.158436 19 H 0.161960 20 H 0.198644 21 H 0.198986 22 O -0.756916 23 O -0.753032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036934 4 C 0.018526 6 C -0.055423 8 C 0.043816 10 C -0.067954 12 C 1.159970 13 C -0.129769 14 C -0.181756 15 C 1.171147 16 C -0.203107 17 C -0.208564 22 O -0.756916 23 O -0.753032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2597 Y= 0.1253 Z= -0.1796 Tot= 2.2703 N-N= 4.375131578692D+02 E-N=-7.894544849366D+02 KE=-4.148464063111D+01 Exact polarizability: 82.079 -2.100 144.468 7.440 -0.189 75.541 Approx polarizability: 52.054 -2.763 128.672 9.814 0.004 65.844 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 --- -426.1681 -50.6907 -46.9656 -12.2860 -0.0222 0.0010 Low frequencies --- 0.0470 60.9421 61.0100 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 64.4044918 15.5302747 66.1420469 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 -- -426.1666 60.2086 60.5816 Red. masses -- 8.9365 5.9074 4.2309 Frc consts -- 0.9563 0.0126 0.0091 IR Inten -- 66.3466 11.3503 0.8041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.00 -0.04 0.06 0.00 -0.14 -0.01 2 1 -0.11 0.01 -0.21 0.01 -0.06 0.09 0.01 -0.21 -0.02 3 1 0.22 0.00 0.05 -0.02 -0.08 0.06 0.01 -0.27 -0.01 4 6 -0.33 -0.07 0.26 0.05 0.00 0.09 0.11 0.01 0.13 5 1 -0.18 -0.02 0.08 0.07 -0.01 0.13 0.20 -0.04 0.26 6 6 -0.03 -0.08 -0.03 0.06 0.07 0.06 0.05 0.20 0.08 7 1 0.12 0.03 -0.04 0.09 0.11 0.08 0.10 0.34 0.15 8 6 -0.31 0.04 0.24 -0.02 0.00 0.00 -0.12 0.00 -0.15 9 1 -0.20 0.00 0.09 -0.06 -0.02 -0.03 -0.21 -0.06 -0.28 10 6 -0.03 0.08 -0.03 0.01 0.06 0.01 -0.09 0.20 -0.10 11 1 0.12 -0.01 -0.04 0.01 0.11 -0.02 -0.16 0.33 -0.17 12 6 0.07 0.01 -0.03 0.00 0.00 -0.06 0.00 -0.03 -0.06 13 6 0.32 0.09 -0.28 -0.03 0.00 -0.02 0.00 0.01 -0.01 14 6 0.31 -0.07 -0.26 -0.02 0.00 -0.01 0.01 0.01 0.02 15 6 0.07 0.00 -0.02 0.00 -0.02 -0.02 0.00 -0.03 0.07 16 6 0.02 0.00 0.03 -0.22 -0.03 0.21 0.05 -0.07 -0.02 17 6 0.02 0.00 0.03 -0.22 -0.03 0.19 0.05 -0.07 -0.07 18 1 -0.11 -0.05 0.10 -0.05 0.01 -0.01 -0.03 0.03 -0.01 19 1 -0.11 0.05 0.10 -0.03 0.01 -0.01 0.04 0.04 0.02 20 1 -0.01 0.00 0.06 -0.36 -0.04 0.38 0.09 -0.10 -0.03 21 1 -0.01 0.00 0.06 -0.36 -0.05 0.34 0.09 -0.10 -0.13 22 8 -0.01 -0.01 0.01 0.16 -0.02 -0.19 -0.05 -0.03 0.19 23 8 -0.02 0.00 0.01 0.17 0.02 -0.28 -0.02 -0.03 -0.09 4 5 6 A A A Frequencies -- 107.4896 121.8056 209.5453 Red. masses -- 7.0076 6.6105 4.6158 Frc consts -- 0.0477 0.0578 0.1194 IR Inten -- 0.0339 0.9342 4.5419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.00 0.12 -0.02 0.05 0.00 0.08 0.00 2 1 0.00 0.34 0.01 0.14 -0.02 0.13 0.01 -0.21 -0.01 3 1 0.00 0.22 0.00 0.04 -0.02 0.05 0.00 0.28 0.00 4 6 -0.12 0.14 0.00 0.17 -0.01 0.00 0.24 0.12 -0.19 5 1 -0.25 0.15 0.01 0.17 -0.01 0.01 0.28 0.12 -0.23 6 6 -0.06 0.08 0.00 0.25 0.01 -0.04 0.14 0.06 -0.10 7 1 -0.11 0.04 -0.01 0.31 0.01 -0.06 0.25 0.03 -0.19 8 6 0.13 0.15 0.00 0.16 -0.01 -0.01 -0.25 0.10 0.19 9 1 0.26 0.18 -0.01 0.13 -0.01 0.00 -0.31 0.10 0.25 10 6 0.09 0.09 0.00 0.24 0.00 -0.04 -0.15 0.05 0.11 11 1 0.16 0.05 0.00 0.29 0.01 -0.07 -0.26 0.01 0.20 12 6 0.09 -0.08 0.00 -0.10 -0.01 -0.02 0.04 -0.05 0.02 13 6 0.00 -0.16 0.04 0.05 0.02 -0.18 0.00 -0.05 0.01 14 6 0.02 -0.16 -0.07 0.05 0.01 -0.17 0.02 -0.05 -0.03 15 6 -0.10 -0.09 0.00 -0.09 0.01 -0.01 -0.03 -0.05 -0.02 16 6 -0.04 -0.02 -0.01 -0.18 0.00 0.07 -0.03 -0.04 0.01 17 6 0.02 -0.02 0.02 -0.18 -0.01 0.06 0.03 -0.03 -0.01 18 1 -0.02 -0.22 0.09 0.09 0.02 -0.21 0.09 -0.05 -0.06 19 1 0.05 -0.22 -0.13 0.09 0.02 -0.19 -0.07 -0.05 0.04 20 1 -0.08 0.02 -0.02 -0.24 -0.01 0.15 -0.07 -0.02 0.03 21 1 0.04 0.03 0.04 -0.25 -0.01 0.14 0.06 -0.01 -0.02 22 8 -0.32 -0.08 0.12 -0.18 0.02 0.11 -0.01 -0.05 -0.06 23 8 0.28 -0.06 -0.10 -0.23 -0.02 0.12 0.01 -0.06 0.06 7 8 9 A A A Frequencies -- 236.0166 253.2227 386.0226 Red. masses -- 3.6996 3.6732 7.0838 Frc consts -- 0.1214 0.1388 0.6219 IR Inten -- 3.6236 0.9281 25.6410 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 -0.07 0.00 0.02 0.00 0.10 0.00 -0.11 2 1 0.17 0.01 -0.24 0.00 0.07 0.00 0.02 0.00 -0.41 3 1 0.36 0.01 -0.07 0.00 -0.01 0.00 0.38 0.02 -0.12 4 6 0.11 0.00 0.06 -0.04 0.01 0.03 -0.03 -0.01 0.02 5 1 0.18 0.00 0.04 -0.04 0.01 0.03 -0.09 -0.02 0.06 6 6 -0.17 -0.01 0.19 -0.02 0.02 0.01 0.09 0.00 -0.04 7 1 -0.37 -0.01 0.30 -0.03 0.02 0.02 0.14 0.01 -0.07 8 6 0.12 0.00 0.05 0.04 0.01 -0.03 -0.04 0.00 0.03 9 1 0.19 0.01 0.02 0.05 0.02 -0.03 -0.10 0.01 0.07 10 6 -0.17 -0.01 0.18 0.02 0.02 -0.01 0.08 0.01 -0.04 11 1 -0.37 -0.02 0.29 0.03 0.02 -0.02 0.14 0.01 -0.07 12 6 -0.01 -0.01 -0.05 0.10 0.00 -0.11 0.04 -0.01 0.13 13 6 0.04 0.00 -0.07 0.05 -0.01 -0.04 0.06 0.02 0.19 14 6 0.04 0.00 -0.07 -0.05 -0.01 0.04 0.06 -0.02 0.18 15 6 -0.01 0.01 -0.05 -0.10 -0.01 0.11 0.04 0.01 0.12 16 6 -0.02 0.00 -0.04 -0.19 0.00 0.21 0.11 0.02 0.10 17 6 -0.02 0.00 -0.04 0.19 0.01 -0.21 0.11 -0.01 0.10 18 1 0.04 0.01 -0.07 0.02 0.00 -0.03 0.06 0.00 0.19 19 1 0.05 0.00 -0.08 -0.03 0.00 0.03 0.06 0.00 0.19 20 1 -0.03 -0.01 -0.03 -0.41 -0.01 0.45 0.16 0.00 0.05 21 1 -0.03 0.01 -0.02 0.41 0.02 -0.45 0.16 0.01 0.05 22 8 -0.05 0.01 -0.04 0.04 -0.02 -0.08 -0.26 0.01 -0.25 23 8 -0.05 -0.02 -0.04 -0.04 -0.02 0.08 -0.26 -0.03 -0.25 10 11 12 A A A Frequencies -- 419.0443 433.4848 436.5374 Red. masses -- 4.2743 3.5512 4.6282 Frc consts -- 0.4422 0.3932 0.5196 IR Inten -- 6.1305 4.6867 6.1852 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.12 -0.14 -0.01 0.14 0.01 -0.02 -0.01 2 1 0.01 0.00 -0.54 -0.03 0.00 0.57 0.00 -0.07 -0.05 3 1 0.48 0.02 -0.14 -0.51 -0.03 0.15 0.04 0.02 -0.01 4 6 -0.06 -0.01 0.06 0.04 0.01 -0.06 0.02 -0.02 -0.01 5 1 -0.17 -0.02 0.13 0.14 0.02 -0.14 -0.06 -0.04 0.04 6 6 0.07 0.00 -0.02 -0.07 0.00 0.00 -0.01 -0.03 0.01 7 1 0.13 0.01 -0.05 -0.11 0.00 0.02 -0.05 -0.04 0.03 8 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.03 -0.03 0.03 9 1 -0.18 0.01 0.13 0.16 -0.01 -0.15 0.02 -0.03 -0.01 10 6 0.07 0.01 -0.02 -0.07 0.00 0.00 0.02 -0.03 -0.01 11 1 0.14 0.01 -0.05 -0.10 -0.01 0.02 0.07 -0.03 -0.03 12 6 -0.05 -0.18 0.00 0.07 -0.14 0.00 0.01 0.02 0.15 13 6 -0.01 -0.01 0.09 0.13 0.00 0.04 -0.15 -0.04 0.25 14 6 -0.02 0.02 0.11 0.14 0.01 0.03 0.15 -0.03 -0.25 15 6 -0.07 0.17 0.01 0.06 0.15 -0.01 -0.02 0.02 -0.15 16 6 -0.11 0.00 -0.11 -0.03 0.01 -0.01 -0.13 0.04 0.02 17 6 -0.12 -0.01 -0.10 -0.02 -0.01 -0.02 0.12 0.05 -0.03 18 1 -0.05 0.07 0.04 0.10 0.08 -0.01 -0.18 -0.19 0.36 19 1 -0.07 -0.07 0.07 0.12 -0.08 -0.03 0.20 -0.18 -0.37 20 1 -0.02 -0.09 -0.11 -0.05 -0.07 0.09 -0.30 0.13 0.12 21 1 -0.05 0.08 -0.09 -0.04 0.07 0.08 0.29 0.15 -0.13 22 8 0.07 0.18 0.04 -0.05 0.16 -0.04 0.10 0.04 0.13 23 8 0.09 -0.17 0.04 -0.04 -0.16 -0.04 -0.09 0.02 -0.12 13 14 15 A A A Frequencies -- 471.9502 492.9910 554.7241 Red. masses -- 4.9835 2.1562 2.6444 Frc consts -- 0.6540 0.3088 0.4794 IR Inten -- 2.4439 0.0073 0.2961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.03 2 1 0.00 0.11 0.02 -0.01 0.22 0.00 0.03 0.00 0.13 3 1 -0.01 -0.04 0.00 0.01 -0.10 0.00 -0.08 0.00 0.04 4 6 -0.05 0.01 0.02 -0.10 -0.02 0.06 0.02 -0.01 -0.01 5 1 0.01 0.03 -0.03 -0.18 -0.02 0.09 0.06 0.00 -0.06 6 6 0.03 0.02 -0.02 0.17 0.00 -0.08 -0.01 -0.01 -0.01 7 1 0.11 0.02 -0.07 0.55 0.04 -0.26 -0.02 0.01 0.01 8 6 0.05 0.02 -0.03 0.10 -0.01 -0.06 0.01 0.01 0.00 9 1 0.01 0.03 0.01 0.18 -0.01 -0.09 0.06 0.00 -0.05 10 6 -0.03 0.01 0.02 -0.17 -0.01 0.08 -0.01 0.01 -0.01 11 1 -0.12 0.01 0.07 -0.54 -0.01 0.26 -0.01 -0.01 0.01 12 6 0.19 -0.01 0.09 -0.02 0.00 0.00 -0.17 -0.02 0.18 13 6 0.26 0.02 -0.02 -0.03 -0.01 0.01 0.05 0.01 -0.06 14 6 -0.26 0.00 0.02 0.03 -0.01 -0.01 0.05 0.00 -0.06 15 6 -0.19 -0.02 -0.08 0.02 0.01 0.00 -0.17 0.00 0.18 16 6 -0.09 -0.02 -0.16 0.01 0.01 0.02 -0.01 0.00 -0.01 17 6 0.09 -0.01 0.16 -0.01 0.01 -0.02 -0.01 0.00 -0.01 18 1 0.38 -0.12 0.01 -0.10 -0.02 0.06 0.21 0.02 -0.17 19 1 -0.38 -0.14 0.00 0.10 -0.01 -0.06 0.22 -0.01 -0.18 20 1 -0.10 0.17 -0.31 0.01 -0.01 0.03 0.38 0.00 -0.43 21 1 0.10 0.18 0.31 0.00 -0.01 -0.04 0.38 0.02 -0.43 22 8 0.12 -0.02 0.08 0.00 0.01 0.00 0.05 0.00 -0.05 23 8 -0.12 -0.03 -0.09 0.01 0.00 0.00 0.05 0.01 -0.05 16 17 18 A A A Frequencies -- 592.2503 714.8673 732.9377 Red. masses -- 6.9065 4.1629 3.8665 Frc consts -- 1.4273 1.2534 1.2238 IR Inten -- 0.0131 3.0810 1.5560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.25 -0.01 -0.15 -0.01 -0.03 -0.01 2 1 0.00 0.03 0.00 -0.31 -0.02 -0.46 -0.01 0.01 -0.02 3 1 0.00 -0.04 0.00 0.01 0.01 -0.17 0.00 -0.03 -0.01 4 6 -0.02 -0.01 0.01 -0.01 0.27 0.01 -0.02 0.00 -0.01 5 1 0.03 0.00 -0.03 0.09 0.23 0.05 0.09 0.00 -0.05 6 6 0.00 -0.02 0.00 0.05 0.05 0.14 -0.01 0.04 -0.03 7 1 0.02 -0.02 0.00 0.12 -0.15 -0.05 -0.01 0.02 -0.04 8 6 0.02 -0.01 -0.01 0.01 -0.27 0.01 0.02 -0.03 0.01 9 1 -0.02 0.00 0.02 0.16 -0.23 0.02 -0.06 -0.03 0.04 10 6 0.00 -0.02 0.00 0.06 -0.04 0.14 0.01 0.04 0.04 11 1 -0.01 -0.02 0.00 0.12 0.16 -0.05 0.01 0.04 0.04 12 6 -0.03 0.01 0.07 0.02 0.00 -0.01 -0.21 -0.06 0.22 13 6 0.03 0.30 0.14 0.03 -0.01 -0.04 0.10 0.02 -0.08 14 6 -0.06 0.29 -0.14 0.03 0.01 -0.04 -0.10 0.01 0.08 15 6 0.03 0.01 -0.07 -0.01 0.01 0.02 0.21 -0.04 -0.21 16 6 -0.11 -0.31 -0.06 0.01 0.00 0.01 -0.01 0.06 0.08 17 6 0.14 -0.30 0.06 0.01 0.00 0.02 0.01 0.06 -0.08 18 1 -0.01 0.28 0.16 0.19 0.02 -0.16 0.29 0.05 -0.22 19 1 -0.02 0.28 -0.16 0.22 -0.01 -0.18 -0.31 0.04 0.23 20 1 -0.17 -0.32 0.04 0.05 0.00 -0.03 -0.28 0.06 0.36 21 1 0.20 -0.31 -0.03 0.01 0.00 0.01 0.29 0.08 -0.37 22 8 -0.14 0.01 -0.09 0.00 0.01 -0.01 -0.04 -0.04 0.06 23 8 0.14 0.03 0.09 0.00 -0.01 0.00 0.04 -0.03 -0.06 19 20 21 A A A Frequencies -- 747.8517 759.5307 816.2906 Red. masses -- 6.0569 6.5186 1.1657 Frc consts -- 1.9959 2.2156 0.4576 IR Inten -- 0.0187 6.8910 120.8601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.17 -0.01 0.01 -0.06 0.00 -0.03 0.00 0.05 2 1 -0.01 0.15 0.00 0.00 -0.02 0.00 -0.08 -0.02 -0.24 3 1 -0.01 -0.11 -0.01 0.01 0.01 0.00 0.26 0.02 0.03 4 6 0.08 0.16 0.15 -0.04 -0.06 -0.05 0.02 -0.03 0.01 5 1 0.09 0.26 -0.19 0.04 -0.08 0.01 0.38 0.01 -0.25 6 6 0.14 -0.23 0.25 -0.05 0.07 -0.09 -0.05 -0.02 0.01 7 1 0.16 -0.13 0.29 -0.06 0.03 -0.10 0.38 0.07 -0.17 8 6 -0.09 0.14 -0.15 0.04 -0.05 0.05 0.00 0.03 0.01 9 1 -0.11 0.24 0.20 -0.02 -0.08 -0.03 0.44 0.02 -0.28 10 6 -0.11 -0.25 -0.24 0.04 0.08 0.08 -0.05 0.01 0.00 11 1 -0.14 -0.13 -0.29 0.06 0.03 0.10 0.39 -0.04 -0.18 12 6 -0.02 -0.06 0.02 0.07 -0.16 -0.07 0.00 0.01 0.00 13 6 0.04 0.06 0.03 0.04 0.22 0.16 0.00 0.01 0.02 14 6 -0.04 0.06 -0.03 -0.06 0.22 -0.16 0.00 -0.01 0.03 15 6 0.02 -0.06 -0.02 -0.05 -0.17 0.07 0.00 -0.01 0.00 16 6 0.03 0.08 0.04 0.10 0.20 0.07 -0.02 0.00 -0.02 17 6 -0.04 0.07 -0.04 -0.11 0.19 -0.07 -0.02 0.00 -0.01 18 1 0.01 0.08 0.03 -0.13 0.29 0.19 -0.02 0.02 0.02 19 1 -0.02 0.08 -0.03 0.11 0.29 -0.20 -0.02 -0.02 0.03 20 1 0.00 0.10 0.04 0.16 0.27 -0.08 -0.01 -0.01 -0.01 21 1 0.00 0.10 -0.05 -0.18 0.26 0.08 -0.01 0.01 -0.01 22 8 0.00 -0.07 0.01 0.01 -0.21 -0.01 0.00 -0.01 0.00 23 8 0.01 -0.07 -0.01 0.01 -0.21 0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 846.7194 874.1281 876.6875 Red. masses -- 1.2114 1.2367 3.0747 Frc consts -- 0.5117 0.5568 1.3923 IR Inten -- 8.6032 12.0145 37.1100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.00 -0.02 -0.02 0.02 0.01 -0.06 2 1 0.05 -0.01 0.12 0.00 0.28 0.05 0.07 -0.16 0.20 3 1 -0.17 0.00 -0.05 -0.04 -0.19 -0.01 -0.22 0.09 -0.04 4 6 0.02 0.03 0.00 -0.04 0.01 0.01 0.01 0.04 0.00 5 1 0.09 0.03 -0.03 0.56 0.06 -0.34 -0.17 0.03 0.09 6 6 0.00 -0.01 0.00 -0.04 0.01 0.00 0.06 -0.02 -0.01 7 1 0.00 -0.02 -0.01 0.12 0.00 -0.10 -0.28 -0.08 0.13 8 6 0.02 -0.03 0.00 0.05 0.00 -0.01 -0.03 -0.04 0.02 9 1 0.11 -0.02 -0.04 -0.51 -0.01 0.30 0.40 -0.05 -0.25 10 6 0.00 0.01 0.00 0.04 0.02 0.00 0.02 0.01 -0.01 11 1 0.00 0.02 -0.01 -0.11 0.01 0.08 -0.15 0.05 0.04 12 6 0.03 0.00 -0.03 -0.01 0.03 0.00 -0.04 0.06 0.04 13 6 0.01 0.01 0.00 0.03 -0.01 0.05 0.13 0.05 0.11 14 6 0.01 -0.01 -0.01 0.03 -0.03 0.01 0.13 -0.02 0.12 15 6 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.03 -0.07 0.04 16 6 -0.05 0.00 0.05 -0.01 -0.01 -0.02 -0.11 -0.02 -0.16 17 6 -0.05 0.00 0.05 -0.04 0.00 -0.05 -0.09 0.02 -0.15 18 1 -0.41 -0.07 0.32 -0.03 -0.04 0.10 -0.03 0.09 0.16 19 1 -0.42 0.05 0.33 0.02 -0.07 -0.02 -0.05 -0.04 0.23 20 1 0.28 0.01 -0.31 -0.01 -0.06 0.03 -0.30 -0.08 0.12 21 1 0.27 0.01 -0.30 -0.09 -0.03 0.00 -0.27 0.10 0.13 22 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.10 0.00 23 8 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.09 0.00 25 26 27 A A A Frequencies -- 899.7123 905.2079 931.2719 Red. masses -- 1.2996 1.8008 2.3156 Frc consts -- 0.6198 0.8694 1.1832 IR Inten -- 0.2553 42.4819 11.8413 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.08 -0.02 0.00 0.06 0.00 0.00 0.00 2 1 0.17 -0.01 0.37 -0.05 0.00 -0.10 0.01 -0.18 0.01 3 1 -0.34 -0.01 -0.05 0.15 0.01 0.04 -0.01 0.09 0.00 4 6 0.00 0.02 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.01 5 1 -0.23 -0.01 0.17 -0.27 -0.04 0.15 -0.12 0.00 0.07 6 6 -0.06 0.00 0.04 -0.02 0.02 0.01 0.01 0.00 -0.01 7 1 0.46 0.04 -0.23 0.05 0.03 -0.02 -0.06 -0.02 0.02 8 6 -0.01 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.01 0.01 9 1 -0.16 -0.01 0.13 -0.24 0.02 0.13 0.12 0.01 -0.06 10 6 -0.06 -0.01 0.04 -0.02 -0.02 0.01 -0.01 0.00 0.01 11 1 0.48 0.01 -0.25 0.06 -0.02 -0.03 0.07 -0.01 -0.02 12 6 -0.01 0.00 0.01 0.07 0.04 -0.08 0.01 0.04 0.00 13 6 0.01 0.00 0.00 0.05 0.00 0.06 0.13 -0.02 0.09 14 6 0.01 0.00 0.00 0.04 0.01 0.07 -0.13 -0.03 -0.09 15 6 -0.01 0.00 0.01 0.07 -0.03 -0.08 -0.01 0.04 -0.01 16 6 0.01 0.00 -0.01 -0.11 -0.01 0.01 0.12 -0.02 0.11 17 6 0.01 0.00 -0.01 -0.10 0.00 0.02 -0.12 -0.03 -0.11 18 1 0.04 0.02 -0.04 0.32 0.12 -0.20 0.17 -0.32 0.27 19 1 0.05 0.00 -0.03 0.33 -0.09 -0.19 -0.13 -0.33 -0.28 20 1 -0.05 0.00 0.05 0.26 -0.02 -0.36 0.26 -0.29 0.19 21 1 -0.05 0.00 0.05 0.27 0.04 -0.36 -0.23 -0.32 -0.20 22 8 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 0.05 0.00 23 8 0.00 0.00 0.00 -0.02 0.04 0.01 -0.01 0.05 0.00 28 29 30 A A A Frequencies -- 954.9799 986.7616 995.8721 Red. masses -- 1.5152 1.3364 1.6093 Frc consts -- 0.8141 0.7667 0.9404 IR Inten -- 2.2149 1.5948 28.3408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.07 0.01 -0.09 2 1 -0.01 0.24 0.00 0.03 -0.20 0.04 0.13 -0.05 0.28 3 1 0.01 -0.14 0.00 -0.06 0.21 -0.01 -0.29 0.03 -0.06 4 6 -0.03 -0.01 0.01 -0.02 0.00 0.02 -0.09 -0.01 0.06 5 1 0.12 0.00 -0.07 0.13 0.00 -0.06 0.38 0.03 -0.23 6 6 0.13 0.01 -0.07 0.01 0.00 0.00 0.04 -0.01 0.00 7 1 -0.57 -0.06 0.28 -0.03 -0.01 0.01 -0.09 -0.03 0.05 8 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.08 0.00 0.05 9 1 -0.12 0.00 0.07 -0.01 -0.01 -0.01 0.34 0.00 -0.20 10 6 -0.13 0.00 0.07 0.00 0.00 0.00 0.04 0.01 0.00 11 1 0.57 -0.01 -0.29 -0.01 0.00 0.00 -0.12 0.03 0.06 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.03 13 6 0.00 0.00 -0.01 0.02 0.00 -0.03 -0.04 0.00 0.02 14 6 0.00 0.00 0.01 -0.04 0.00 0.04 -0.05 0.00 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.06 16 6 -0.01 0.00 0.00 0.06 0.01 -0.08 -0.03 0.00 0.06 17 6 0.01 0.00 0.00 -0.06 0.00 0.09 0.04 0.00 0.00 18 1 -0.06 -0.01 0.04 -0.31 -0.03 0.20 0.16 0.13 -0.21 19 1 0.06 0.00 -0.04 0.37 -0.04 -0.27 0.29 -0.13 -0.28 20 1 0.02 0.01 -0.03 -0.35 0.02 0.34 0.19 0.06 -0.23 21 1 -0.02 0.01 0.03 0.37 0.03 -0.37 -0.06 -0.04 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1001.3107 1037.9103 1038.3492 Red. masses -- 1.3431 1.3750 1.4234 Frc consts -- 0.7934 0.8727 0.9042 IR Inten -- 1.8593 5.5275 14.2213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 -0.06 0.05 -0.06 -0.09 -0.04 -0.09 2 1 0.01 0.39 0.07 -0.02 -0.24 -0.01 -0.06 0.18 -0.03 3 1 -0.05 -0.40 -0.02 -0.11 0.54 -0.05 -0.09 -0.37 -0.07 4 6 -0.01 0.01 0.00 -0.02 -0.10 0.04 0.05 -0.02 0.00 5 1 -0.01 0.01 0.00 0.28 -0.14 0.11 0.17 -0.18 0.48 6 6 0.01 0.00 0.00 0.02 0.03 0.00 -0.02 0.03 -0.02 7 1 -0.05 -0.03 0.01 0.03 0.32 0.22 0.02 0.12 0.03 8 6 -0.04 0.01 0.03 0.05 -0.02 -0.01 -0.01 0.10 0.04 9 1 0.20 0.01 -0.11 0.06 0.11 0.37 0.29 0.22 0.29 10 6 0.01 0.00 0.00 -0.02 -0.02 -0.02 0.02 -0.04 -0.01 11 1 0.00 -0.01 0.02 0.00 0.02 -0.05 0.07 -0.34 0.21 12 6 0.04 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 13 6 -0.05 0.00 0.06 -0.02 -0.01 0.03 0.03 0.00 -0.03 14 6 0.03 0.00 -0.04 0.03 0.00 -0.04 -0.01 0.00 0.02 15 6 -0.03 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 16 6 0.07 0.00 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.00 17 6 -0.07 -0.01 0.05 -0.01 0.00 0.00 0.01 0.00 -0.01 18 1 0.41 0.09 -0.30 0.24 0.07 -0.19 -0.16 -0.04 0.12 19 1 -0.28 0.00 0.17 -0.22 0.03 0.16 0.16 -0.03 -0.12 20 1 -0.18 -0.03 0.26 -0.02 -0.02 0.04 0.01 0.00 -0.02 21 1 0.21 -0.04 -0.29 0.02 -0.01 -0.04 -0.02 0.02 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1059.6568 1093.5905 1117.6355 Red. masses -- 1.4939 1.5118 1.0206 Frc consts -- 0.9883 1.0653 0.7511 IR Inten -- 12.9845 114.1025 0.3460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 2 1 -0.04 0.76 0.00 -0.03 0.00 -0.06 -0.01 0.26 0.00 3 1 0.00 0.15 0.00 0.01 0.00 0.00 -0.01 0.38 0.00 4 6 0.07 -0.10 -0.03 0.02 0.00 -0.01 0.00 0.01 0.01 5 1 -0.09 -0.08 -0.01 -0.07 0.00 0.03 0.30 -0.16 0.48 6 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.10 0.30 0.17 0.01 0.02 0.01 -0.05 -0.26 -0.15 8 6 -0.06 -0.11 0.03 0.02 0.00 -0.01 -0.01 0.01 -0.01 9 1 0.09 -0.08 0.00 -0.06 0.00 0.02 -0.26 -0.17 -0.44 10 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 -0.13 0.30 -0.18 0.01 -0.02 0.01 0.05 -0.19 0.10 12 6 0.00 0.00 0.01 -0.09 -0.01 -0.06 0.00 0.00 0.00 13 6 0.03 0.01 -0.02 0.06 0.02 0.04 0.00 0.00 0.00 14 6 -0.03 0.00 0.02 0.06 -0.02 0.04 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 -0.09 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.05 0.01 0.04 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.05 -0.01 0.04 0.00 0.00 0.00 18 1 -0.15 -0.04 0.12 -0.23 0.42 -0.11 0.04 0.01 -0.03 19 1 0.13 -0.02 -0.10 -0.19 -0.44 -0.11 -0.04 0.01 0.03 20 1 0.02 -0.01 -0.01 -0.19 0.42 -0.14 0.01 -0.01 0.00 21 1 -0.02 -0.01 0.01 -0.16 -0.43 -0.13 -0.01 -0.01 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1120.9897 1177.2393 1194.7100 Red. masses -- 1.0256 1.0619 2.8395 Frc consts -- 0.7593 0.8671 2.3879 IR Inten -- 0.1804 2.0002 8.6102 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.02 0.00 0.02 0.15 0.00 0.15 2 1 0.01 -0.02 0.01 0.03 0.00 0.07 0.09 0.01 0.13 3 1 0.07 -0.02 0.03 0.06 0.01 0.02 0.26 0.02 0.12 4 6 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.09 0.16 -0.04 5 1 0.18 -0.11 0.26 0.07 0.00 0.03 0.26 0.03 0.27 6 6 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 0.14 -0.08 7 1 -0.10 -0.48 -0.31 0.00 0.06 0.02 -0.02 0.36 0.07 8 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.07 -0.16 -0.04 9 1 0.21 0.15 0.32 0.06 0.00 0.03 0.26 -0.01 0.27 10 6 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.14 -0.08 11 1 -0.16 0.50 -0.32 0.00 -0.06 0.01 0.01 -0.35 0.06 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 18 1 0.00 0.01 0.00 0.22 -0.40 0.18 -0.13 0.17 -0.05 19 1 0.00 -0.01 -0.01 0.18 0.41 0.17 -0.12 -0.18 -0.05 20 1 0.00 0.01 0.00 -0.22 0.41 -0.19 0.09 -0.17 0.08 21 1 0.00 -0.01 0.00 -0.18 -0.42 -0.19 0.08 0.18 0.08 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1204.6208 1238.4581 1245.8419 Red. masses -- 2.4377 2.4986 1.3448 Frc consts -- 2.0842 2.2579 1.2298 IR Inten -- 0.2195 15.4800 0.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.31 0.00 0.00 0.02 0.00 2 1 0.00 -0.05 0.00 0.02 -0.44 0.00 0.01 -0.22 -0.01 3 1 0.00 -0.04 0.00 0.04 -0.66 0.00 0.01 -0.30 0.00 4 6 -0.01 0.00 0.01 0.04 -0.11 0.06 -0.05 0.05 -0.07 5 1 0.01 0.01 -0.02 0.16 -0.11 0.12 0.20 -0.10 0.31 6 6 0.00 0.00 0.00 -0.02 0.03 -0.04 -0.01 -0.07 -0.03 7 1 0.00 -0.01 -0.01 -0.05 -0.18 -0.16 0.09 0.43 0.28 8 6 0.01 0.00 -0.01 -0.04 -0.12 -0.06 0.05 0.05 0.07 9 1 -0.01 0.01 0.02 -0.15 -0.13 -0.12 -0.19 -0.12 -0.31 10 6 0.00 0.00 0.00 0.02 0.02 0.03 0.01 -0.06 0.03 11 1 0.00 -0.01 0.01 0.07 -0.19 0.16 -0.13 0.42 -0.28 12 6 0.17 0.01 0.16 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 14 6 0.04 0.01 0.06 0.00 0.00 -0.01 0.00 0.01 0.01 15 6 -0.17 0.00 -0.16 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.28 0.36 -0.15 0.01 0.02 -0.01 0.00 -0.03 0.02 19 1 0.26 0.40 0.15 -0.01 0.01 0.01 0.00 -0.03 -0.02 20 1 0.20 -0.32 0.17 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.19 -0.37 -0.18 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1271.0604 1293.2634 1304.9382 Red. masses -- 1.1207 1.9725 1.5943 Frc consts -- 1.0668 1.9437 1.5995 IR Inten -- 60.7314 0.1028 42.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.14 0.00 0.65 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.73 0.03 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 5 1 -0.02 0.01 -0.01 -0.01 -0.01 0.03 0.01 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.03 0.01 0.00 -0.02 -0.01 8 6 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 9 1 -0.02 -0.02 -0.02 0.01 -0.01 -0.03 -0.01 0.00 0.01 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 -0.01 0.03 -0.02 0.00 -0.02 0.01 12 6 -0.01 0.00 -0.01 -0.06 0.00 -0.05 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.09 -0.08 0.09 -0.06 0.06 -0.06 14 6 0.00 0.00 0.00 -0.08 -0.08 -0.09 0.06 0.07 0.06 15 6 -0.01 0.00 -0.01 0.06 0.00 0.05 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 -0.08 0.06 -0.07 -0.07 0.07 -0.06 17 6 0.00 0.00 0.00 0.08 0.07 0.07 0.06 0.07 0.06 18 1 -0.01 0.02 -0.01 -0.19 0.43 -0.16 0.18 -0.38 0.14 19 1 -0.01 -0.01 0.00 0.16 0.45 0.16 -0.16 -0.40 -0.14 20 1 0.02 -0.03 0.01 0.18 -0.38 0.15 0.21 -0.44 0.18 21 1 0.01 0.03 0.01 -0.15 -0.39 -0.15 -0.18 -0.46 -0.18 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 46 47 48 A A A Frequencies -- 1321.1870 1359.5082 1464.3774 Red. masses -- 2.4454 4.3895 6.0326 Frc consts -- 2.5150 4.7800 7.6218 IR Inten -- 156.9193 52.0469 98.9229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.03 0.00 -0.03 2 1 0.02 0.00 0.05 0.00 0.00 0.03 -0.01 0.01 -0.09 3 1 0.06 0.00 0.00 0.00 0.00 -0.03 -0.19 0.00 0.02 4 6 0.00 0.00 0.01 -0.01 -0.13 0.04 0.19 0.10 0.30 5 1 -0.01 0.01 -0.02 -0.15 0.07 -0.46 -0.17 0.27 -0.07 6 6 0.00 0.01 0.00 0.01 0.35 0.06 -0.12 0.04 -0.26 7 1 0.00 0.00 -0.02 -0.08 -0.17 -0.23 -0.16 -0.03 -0.30 8 6 0.00 0.00 0.01 -0.02 0.13 0.04 0.20 -0.08 0.29 9 1 -0.01 -0.01 -0.02 -0.16 -0.08 -0.45 -0.14 -0.28 -0.07 10 6 0.00 -0.01 0.00 0.04 -0.35 0.06 -0.11 -0.05 -0.25 11 1 0.00 0.00 -0.02 -0.10 0.17 -0.23 -0.16 0.03 -0.30 12 6 0.16 0.01 0.15 -0.02 0.01 -0.01 0.01 -0.01 0.00 13 6 -0.05 -0.03 -0.05 0.05 -0.04 -0.01 -0.06 0.10 0.02 14 6 -0.06 0.03 -0.06 0.04 0.05 -0.01 -0.04 -0.11 0.02 15 6 0.17 0.00 0.16 -0.02 -0.01 -0.01 0.01 0.02 0.00 16 6 -0.06 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.06 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.35 -0.20 -0.10 -0.02 0.07 0.17 0.00 -0.05 19 1 -0.22 -0.36 -0.19 -0.10 0.01 0.06 0.15 0.01 -0.04 20 1 -0.23 0.35 -0.20 0.01 -0.03 0.02 0.00 0.01 -0.01 21 1 -0.20 -0.36 -0.19 0.01 0.03 0.02 0.00 -0.01 -0.01 22 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1589.2182 1636.2318 1777.1707 Red. masses -- 7.2626 10.1603 12.5452 Frc consts -- 10.8070 16.0268 23.3445 IR Inten -- 10.7823 69.0850 802.3312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.01 -0.15 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 3 1 0.01 -0.29 0.00 0.07 0.00 -0.01 0.00 0.00 0.00 4 6 -0.15 -0.10 -0.30 -0.02 -0.04 -0.12 0.01 0.00 0.00 5 1 0.03 -0.20 -0.02 -0.04 -0.07 0.01 -0.02 -0.01 0.00 6 6 0.14 0.14 0.33 0.04 0.08 0.10 0.00 0.00 0.00 7 1 0.04 -0.33 -0.01 0.03 -0.01 0.04 0.00 0.01 0.01 8 6 0.16 -0.09 0.31 -0.03 0.04 -0.12 -0.01 0.00 0.00 9 1 -0.02 -0.22 0.02 -0.04 0.06 0.01 0.02 0.00 0.00 10 6 -0.16 0.13 -0.35 0.04 -0.08 0.09 0.00 0.00 0.00 11 1 -0.02 -0.34 0.00 0.03 0.01 0.04 0.00 0.01 -0.01 12 6 0.00 0.00 0.00 0.05 -0.03 0.03 -0.05 0.54 0.01 13 6 0.01 0.00 -0.01 -0.11 0.60 -0.04 0.01 -0.04 0.01 14 6 -0.01 0.00 0.01 -0.07 -0.61 -0.03 -0.01 -0.04 -0.02 15 6 0.00 0.00 0.00 0.05 0.03 0.03 0.01 0.60 -0.01 16 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.05 0.01 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 18 1 -0.04 -0.01 0.03 0.21 0.08 0.13 -0.05 0.07 -0.07 19 1 0.04 0.00 -0.03 0.22 -0.06 0.14 0.04 0.08 0.07 20 1 0.00 0.00 0.00 -0.01 0.05 -0.02 -0.07 0.08 -0.07 21 1 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.06 0.08 0.06 22 8 0.00 0.00 0.00 0.01 0.03 0.01 0.00 -0.40 0.01 23 8 0.00 0.00 0.00 0.01 -0.03 0.01 0.03 -0.36 -0.01 52 53 54 A A A Frequencies -- 1789.0213 1797.4828 2666.3344 Red. masses -- 11.1783 11.0425 1.0818 Frc consts -- 21.0794 21.0207 4.5314 IR Inten -- 27.8871 26.9987 76.3503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.81 0.04 -0.18 3 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.54 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 10 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.45 0.03 0.05 -0.33 0.01 0.00 0.00 0.00 13 6 0.02 0.00 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 14 6 0.02 0.00 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 15 6 0.01 -0.40 0.02 0.02 0.31 0.01 0.00 0.00 0.00 16 6 -0.06 0.42 -0.05 -0.05 0.51 -0.03 0.00 0.00 0.00 17 6 -0.03 -0.43 -0.04 -0.01 -0.51 -0.02 0.00 0.00 0.00 18 1 -0.03 0.08 -0.03 0.00 -0.03 0.00 0.01 0.01 0.01 19 1 -0.02 -0.08 -0.03 0.00 0.03 0.00 0.01 -0.01 0.01 20 1 0.16 0.03 0.16 0.15 0.16 0.13 0.00 0.00 0.00 21 1 0.17 -0.01 0.17 0.16 -0.15 0.13 0.00 0.00 0.00 22 8 0.01 0.24 0.00 0.01 -0.24 0.01 0.00 0.00 0.00 23 8 0.03 -0.27 0.00 -0.02 0.25 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2727.0311 2731.9134 2736.7889 Red. masses -- 1.0704 1.0700 1.0727 Frc consts -- 4.6898 4.7053 4.7337 IR Inten -- 56.2356 91.2470 131.2272 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 0.01 0.00 0.01 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.13 -0.01 0.04 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.15 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 -0.08 -0.02 0.00 0.00 0.00 -0.01 -0.07 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.01 -0.05 0.02 0.00 0.00 0.00 -0.02 0.09 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.03 14 6 0.02 -0.03 0.03 0.00 0.00 0.00 -0.03 0.03 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.04 0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.03 -0.03 0.00 0.00 0.00 18 1 0.35 0.43 0.57 0.00 -0.01 -0.01 0.25 0.31 0.41 19 1 -0.29 0.30 -0.43 0.00 0.00 0.00 0.37 -0.39 0.55 20 1 0.00 0.00 0.00 -0.42 -0.41 -0.40 0.06 0.06 0.05 21 1 0.01 -0.01 0.01 0.45 -0.37 0.39 0.07 -0.05 0.06 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2745.9901 2751.5081 2759.2941 Red. masses -- 1.0788 1.0535 1.0761 Frc consts -- 4.7928 4.6993 4.8271 IR Inten -- 178.0615 103.9113 120.7360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.04 0.00 -0.05 0.00 0.00 0.00 2 1 0.07 0.00 -0.02 0.51 0.03 -0.15 0.00 0.00 0.00 3 1 0.00 0.00 0.12 0.00 0.00 0.80 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.02 5 1 0.00 0.02 0.01 -0.01 -0.06 -0.02 0.08 0.72 0.22 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 -0.01 0.01 -0.01 0.03 -0.03 0.05 0.07 -0.09 0.12 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 9 1 0.00 -0.03 0.01 -0.01 0.06 -0.02 -0.11 0.56 -0.18 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.01 -0.01 -0.01 0.02 0.04 0.05 -0.04 -0.06 -0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.05 0.06 0.07 0.10 0.03 0.04 0.06 19 1 -0.04 0.04 -0.06 0.07 -0.08 0.11 -0.03 0.03 -0.04 20 1 0.41 0.40 0.39 -0.05 -0.04 -0.04 0.00 0.00 0.00 21 1 0.44 -0.36 0.39 -0.05 0.04 -0.04 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2763.4667 2773.6565 2783.4658 Red. masses -- 1.0767 1.0766 1.0875 Frc consts -- 4.8446 4.8801 4.9643 IR Inten -- 117.1200 83.0461 77.1569 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 0.01 2 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.02 3 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 4 6 0.00 0.04 0.01 0.00 0.01 0.00 0.00 0.02 0.01 5 1 -0.06 -0.53 -0.17 -0.01 -0.14 -0.04 -0.02 -0.23 -0.07 6 6 0.01 -0.01 0.01 -0.02 0.03 -0.04 -0.02 0.03 -0.04 7 1 -0.10 0.13 -0.18 0.30 -0.38 0.52 0.27 -0.34 0.46 8 6 0.01 -0.05 0.02 0.00 0.01 0.00 0.00 -0.02 0.01 9 1 -0.13 0.68 -0.22 0.02 -0.13 0.04 -0.05 0.24 -0.08 10 6 0.01 0.01 0.02 0.02 0.03 0.04 -0.02 -0.03 -0.04 11 1 -0.11 -0.16 -0.21 -0.25 -0.39 -0.49 0.25 0.38 0.49 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.06 0.00 0.00 0.00 -0.02 -0.03 -0.04 19 1 -0.05 0.05 -0.07 0.00 0.00 0.00 -0.02 0.03 -0.04 20 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 21 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1699.031151736.106952652.44574 X 0.99674 0.07116 0.03794 Y -0.07128 0.99745 0.00181 Z -0.03772 -0.00451 0.99928 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05098 0.04989 0.03265 Rotational constants (GHZ): 1.06222 1.03953 0.68041 1 imaginary frequencies ignored. Zero-point vibrational energy 445321.3 (Joules/Mol) 106.43435 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.63 87.16 154.65 175.25 301.49 (Kelvin) 339.57 364.33 555.40 602.91 623.69 628.08 679.03 709.30 798.12 852.12 1028.53 1054.53 1075.99 1092.79 1174.46 1218.24 1257.67 1261.36 1294.48 1302.39 1339.89 1374.00 1419.73 1432.84 1440.66 1493.32 1493.95 1524.61 1573.43 1608.03 1612.85 1693.78 1718.92 1733.18 1781.86 1792.49 1828.77 1860.72 1877.51 1900.89 1956.03 2106.91 2286.53 2354.17 2556.95 2574.00 2586.17 3836.26 3923.58 3930.61 3937.62 3950.86 3958.80 3970.00 3976.01 3990.67 4004.78 Zero-point correction= 0.169614 (Hartree/Particle) Thermal correction to Energy= 0.180293 Thermal correction to Enthalpy= 0.181238 Thermal correction to Gibbs Free Energy= 0.132783 Sum of electronic and zero-point Energies= 0.213574 Sum of electronic and thermal Energies= 0.224253 Sum of electronic and thermal Enthalpies= 0.225197 Sum of electronic and thermal Free Energies= 0.176742 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.136 41.736 101.982 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.438 Vibrational 111.358 35.775 30.174 Vibration 1 0.597 1.973 4.450 Vibration 2 0.597 1.973 4.438 Vibration 3 0.606 1.943 3.314 Vibration 4 0.609 1.931 3.072 Vibration 5 0.642 1.826 2.048 Vibration 6 0.655 1.786 1.833 Vibration 7 0.664 1.757 1.708 Vibration 8 0.755 1.500 1.015 Vibration 9 0.782 1.429 0.895 Vibration 10 0.794 1.397 0.847 Vibration 11 0.797 1.391 0.838 Vibration 12 0.829 1.312 0.732 Vibration 13 0.849 1.266 0.676 Vibration 14 0.910 1.129 0.534 Vibration 15 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.840140D-61 -61.075648 -140.631877 Total V=0 0.873339D+17 16.941183 39.008515 Vib (Bot) 0.929521D-75 -75.031741 -172.766968 Vib (Bot) 1 0.342971D+01 0.535257 1.232475 Vib (Bot) 2 0.340844D+01 0.532555 1.226254 Vib (Bot) 3 0.190641D+01 0.280217 0.645224 Vib (Bot) 4 0.167703D+01 0.224540 0.517023 Vib (Bot) 5 0.948017D+00 -0.023184 -0.053383 Vib (Bot) 6 0.832290D+00 -0.079725 -0.183574 Vib (Bot) 7 0.769568D+00 -0.113753 -0.261926 Vib (Bot) 8 0.466399D+00 -0.331243 -0.762714 Vib (Bot) 9 0.419329D+00 -0.377445 -0.869099 Vib (Bot) 10 0.400854D+00 -0.397014 -0.914158 Vib (Bot) 11 0.397094D+00 -0.401106 -0.923581 Vib (Bot) 12 0.356811D+00 -0.447562 -1.030550 Vib (Bot) 13 0.335448D+00 -0.474375 -1.092289 Vib (Bot) 14 0.281618D+00 -0.550340 -1.267205 Vib (Bot) 15 0.254130D+00 -0.594944 -1.369909 Vib (V=0) 0.966252D+03 2.985090 6.873424 Vib (V=0) 1 0.396596D+01 0.598349 1.377748 Vib (V=0) 2 0.394492D+01 0.596038 1.372428 Vib (V=0) 3 0.247089D+01 0.392854 0.904579 Vib (V=0) 4 0.224998D+01 0.352178 0.810921 Vib (V=0) 5 0.157179D+01 0.196395 0.452216 Vib (V=0) 6 0.147093D+01 0.167592 0.385895 Vib (V=0) 7 0.141773D+01 0.151595 0.349060 Vib (V=0) 8 0.118376D+01 0.073264 0.168696 Vib (V=0) 9 0.115256D+01 0.061664 0.141987 Vib (V=0) 10 0.114085D+01 0.057227 0.131770 Vib (V=0) 11 0.113850D+01 0.056334 0.129713 Vib (V=0) 12 0.111426D+01 0.046986 0.108189 Vib (V=0) 13 0.110210D+01 0.042221 0.097218 Vib (V=0) 14 0.107385D+01 0.030945 0.071254 Vib (V=0) 15 0.106088D+01 0.025665 0.059095 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.100129D+07 6.000559 13.816797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013356 0.000001437 0.000002598 2 1 -0.000002355 -0.000000255 0.000001516 3 1 -0.000002659 0.000000121 -0.000000243 4 6 -0.006746961 -0.003624349 0.017127167 5 1 0.000002222 -0.000000867 0.000002840 6 6 -0.000006543 -0.000024914 0.000002688 7 1 -0.000012372 0.000010099 0.000007630 8 6 -0.006208602 0.004096841 0.015532650 9 1 0.000001746 0.000000218 0.000001713 10 6 0.000016634 0.000022700 -0.000014248 11 1 -0.000004015 -0.000004194 -0.000003260 12 6 -0.000008778 -0.000002076 -0.000013013 13 6 0.006765982 0.003632289 -0.017145384 14 6 0.006200807 -0.004105652 -0.015533446 15 6 -0.000014954 -0.000008224 0.000014519 16 6 -0.000002244 0.000008429 0.000012435 17 6 0.000013276 -0.000009520 0.000003801 18 1 -0.000000121 0.000004369 -0.000003985 19 1 -0.000004911 -0.000002004 0.000005772 20 1 -0.000004580 -0.000001901 0.000003095 21 1 0.000001267 0.000001812 -0.000007494 22 8 0.000006178 0.000001698 -0.000006785 23 8 -0.000002374 0.000003944 0.000009433 ------------------------------------------------------------------- Cartesian Forces: Max 0.017145384 RMS 0.004337444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012199221 RMS 0.001490457 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.00214 0.00433 0.00473 0.00521 Eigenvalues --- 0.00865 0.01002 0.01138 0.01166 0.01392 Eigenvalues --- 0.01450 0.01500 0.01642 0.01791 0.01802 Eigenvalues --- 0.02403 0.02565 0.02802 0.03063 0.03403 Eigenvalues --- 0.03581 0.03856 0.04234 0.04757 0.05826 Eigenvalues --- 0.06021 0.06292 0.06426 0.08384 0.08541 Eigenvalues --- 0.08670 0.08864 0.09970 0.10499 0.11218 Eigenvalues --- 0.12377 0.12439 0.14097 0.22632 0.23253 Eigenvalues --- 0.24153 0.24305 0.24923 0.25090 0.25351 Eigenvalues --- 0.26022 0.26815 0.27312 0.29037 0.29689 Eigenvalues --- 0.30307 0.31506 0.32099 0.33632 0.37224 Eigenvalues --- 0.48805 0.51576 0.61159 0.69931 0.86939 Eigenvalues --- 0.876101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 53.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040025 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10244 0.00000 0.00000 0.00001 0.00001 2.10245 R2 2.07537 0.00000 0.00000 -0.00002 -0.00002 2.07535 R3 2.87421 0.00054 0.00000 0.00004 0.00004 2.87425 R4 2.87170 0.00058 0.00000 0.00000 0.00000 2.87171 R5 2.03540 0.00000 0.00000 0.00001 0.00001 2.03541 R6 2.61429 -0.00098 0.00000 -0.00001 -0.00001 2.61428 R7 4.15740 0.01220 0.00000 0.00000 0.00000 4.15740 R8 2.03416 -0.00021 0.00000 0.00000 0.00000 2.03415 R9 2.72174 0.00045 0.00000 0.00006 0.00006 2.72180 R10 5.14376 0.00448 0.00000 0.00066 0.00066 5.14443 R11 5.63636 0.00083 0.00000 0.00107 0.00107 5.63743 R12 2.03443 0.00000 0.00000 0.00000 0.00000 2.03443 R13 2.61157 -0.00073 0.00000 -0.00003 -0.00003 2.61153 R14 4.23025 0.01160 0.00000 0.00000 0.00000 4.23025 R15 2.03424 -0.00027 0.00000 0.00001 0.00001 2.03424 R16 5.17901 0.00406 0.00000 -0.00032 -0.00032 5.17869 R17 5.38864 0.00182 0.00000 -0.00118 -0.00118 5.38747 R18 5.67127 -0.00015 0.00000 -0.00136 -0.00136 5.66991 R19 2.82128 -0.00021 0.00000 0.00002 0.00002 2.82131 R20 2.83408 -0.00021 0.00000 -0.00004 -0.00004 2.83404 R21 2.29248 0.00000 0.00000 0.00000 0.00000 2.29247 R22 2.58888 -0.00111 0.00000 -0.00002 -0.00002 2.58886 R23 2.06699 0.00000 0.00000 -0.00002 -0.00002 2.06697 R24 2.81626 -0.00063 0.00000 0.00001 0.00001 2.81627 R25 2.06530 0.00000 0.00000 -0.00001 -0.00001 2.06529 R26 2.83537 0.00012 0.00000 -0.00002 -0.00002 2.83535 R27 2.29296 0.00000 0.00000 0.00000 0.00000 2.29297 R28 2.52027 -0.00006 0.00000 0.00001 0.00001 2.52028 R29 2.06482 0.00000 0.00000 0.00000 0.00000 2.06483 R30 2.06482 0.00000 0.00000 0.00001 0.00001 2.06483 A1 1.84329 0.00011 0.00000 0.00003 0.00003 1.84332 A2 1.91515 -0.00052 0.00000 -0.00005 -0.00005 1.91511 A3 1.91615 -0.00052 0.00000 0.00000 0.00000 1.91615 A4 2.02278 0.00005 0.00000 0.00003 0.00003 2.02280 A5 2.02202 0.00005 0.00000 0.00000 0.00000 2.02202 A6 1.74335 0.00075 0.00000 -0.00001 -0.00001 1.74334 A7 2.13581 0.00018 0.00000 -0.00005 -0.00005 2.13576 A8 1.88784 -0.00077 0.00000 -0.00002 -0.00002 1.88783 A9 2.22015 0.00054 0.00000 0.00002 0.00002 2.22017 A10 2.21312 -0.00077 0.00000 0.00017 0.00017 2.21329 A11 1.89734 0.00069 0.00000 -0.00003 -0.00003 1.89731 A12 0.93323 0.00317 0.00000 -0.00022 -0.00022 0.93301 A13 2.16892 0.00019 0.00000 -0.00013 -0.00013 2.16879 A14 2.05330 -0.00148 0.00000 0.00040 0.00040 2.05370 A15 1.56698 -0.00008 0.00000 -0.00007 -0.00007 1.56691 A16 1.25775 0.00120 0.00000 -0.00035 -0.00035 1.25740 A17 2.13734 0.00014 0.00000 -0.00003 -0.00003 2.13731 A18 1.89055 -0.00061 0.00000 0.00002 0.00002 1.89057 A19 2.22322 0.00045 0.00000 0.00003 0.00003 2.22325 A20 1.89730 0.00025 0.00000 0.00001 0.00001 1.89732 A21 2.16867 0.00019 0.00000 -0.00008 -0.00008 2.16859 A22 1.54887 -0.00020 0.00000 0.00006 0.00006 1.54893 A23 1.82304 -0.00010 0.00000 -0.00008 -0.00008 1.82296 A24 2.21361 -0.00032 0.00000 0.00007 0.00007 2.21368 A25 0.94943 0.00308 0.00000 0.00010 0.00010 0.94953 A26 1.30183 0.00248 0.00000 0.00032 0.00032 1.30215 A27 2.05917 -0.00126 0.00000 -0.00006 -0.00006 2.05910 A28 1.58896 0.00053 0.00000 0.00010 0.00010 1.58906 A29 1.46251 -0.00038 0.00000 -0.00062 -0.00062 1.46189 A30 1.67232 -0.00003 0.00000 0.00026 0.00026 1.67258 A31 2.03484 -0.00024 0.00000 -0.00002 -0.00002 2.03483 A32 2.13430 0.00016 0.00000 -0.00002 -0.00002 2.13427 A33 2.11387 0.00008 0.00000 0.00005 0.00005 2.11392 A34 1.37758 -0.00021 0.00000 -0.00011 -0.00011 1.37747 A35 1.58774 -0.00008 0.00000 -0.00030 -0.00030 1.58744 A36 2.01219 0.00011 0.00000 0.00032 0.00032 2.01251 A37 2.11663 0.00025 0.00000 0.00003 0.00003 2.11666 A38 2.00199 -0.00010 0.00000 0.00003 0.00003 2.00202 A39 2.12304 -0.00007 0.00000 -0.00001 -0.00001 2.12303 A40 1.57956 0.00037 0.00000 0.00032 0.00032 1.57987 A41 1.99851 0.00001 0.00000 -0.00016 -0.00016 1.99834 A42 2.12024 0.00039 0.00000 -0.00003 -0.00003 2.12021 A43 2.12558 -0.00009 0.00000 0.00002 0.00002 2.12559 A44 2.00383 -0.00024 0.00000 0.00005 0.00005 2.00388 A45 1.60003 -0.00026 0.00000 -0.00022 -0.00022 1.59981 A46 1.88420 -0.00027 0.00000 0.00019 0.00019 1.88439 A47 1.59433 0.00092 0.00000 0.00033 0.00033 1.59466 A48 1.46752 -0.00033 0.00000 -0.00017 -0.00017 1.46735 A49 1.66229 -0.00022 0.00000 0.00005 0.00005 1.66235 A50 2.03452 -0.00042 0.00000 0.00000 0.00000 2.03452 A51 2.13647 0.00054 0.00000 -0.00002 -0.00002 2.13645 A52 2.11203 -0.00013 0.00000 0.00001 0.00001 2.11204 A53 2.12929 0.00018 0.00000 -0.00001 -0.00001 2.12929 A54 2.00370 -0.00009 0.00000 0.00004 0.00004 2.00374 A55 2.15018 -0.00009 0.00000 -0.00003 -0.00003 2.15014 A56 2.12918 -0.00014 0.00000 0.00001 0.00001 2.12919 A57 2.00377 0.00007 0.00000 0.00004 0.00004 2.00381 A58 2.15023 0.00007 0.00000 -0.00005 -0.00005 2.15018 D1 -1.26277 0.00025 0.00000 0.00003 0.00003 -1.26274 D2 1.60047 0.00016 0.00000 -0.00013 -0.00013 1.60033 D3 0.82237 0.00003 0.00000 0.00005 0.00005 0.82242 D4 -2.59758 -0.00006 0.00000 -0.00011 -0.00011 -2.59769 D5 3.00781 0.00066 0.00000 0.00006 0.00006 3.00787 D6 -0.41214 0.00057 0.00000 -0.00011 -0.00011 -0.41225 D7 1.28766 -0.00023 0.00000 0.00009 0.00009 1.28775 D8 -1.60258 -0.00018 0.00000 0.00002 0.00002 -1.60256 D9 -0.79772 -0.00001 0.00000 0.00005 0.00005 -0.79767 D10 2.59523 0.00004 0.00000 -0.00001 -0.00001 2.59522 D11 -2.98368 -0.00064 0.00000 0.00003 0.00003 -2.98365 D12 0.40927 -0.00059 0.00000 -0.00004 -0.00004 0.40923 D13 -2.95374 0.00106 0.00000 0.00033 0.00033 -2.95341 D14 0.27888 -0.00038 0.00000 0.00021 0.00021 0.27909 D15 1.59092 0.00065 0.00000 0.00001 0.00001 1.59093 D16 -0.10781 0.00088 0.00000 0.00014 0.00014 -0.10767 D17 3.12482 -0.00056 0.00000 0.00002 0.00002 3.12484 D18 -1.84634 0.00047 0.00000 -0.00018 -0.00018 -1.84651 D19 -1.17117 -0.00269 0.00000 0.00026 0.00026 -1.17091 D20 1.86604 -0.00102 0.00000 0.00040 0.00040 1.86644 D21 -0.06414 0.00031 0.00000 0.00025 0.00025 -0.06390 D22 -0.00557 -0.00010 0.00000 -0.00024 -0.00024 -0.00581 D23 3.05027 0.00142 0.00000 -0.00017 -0.00017 3.05010 D24 0.89369 0.00311 0.00000 -0.00010 -0.00010 0.89359 D25 1.36137 0.00257 0.00000 0.00008 0.00008 1.36145 D26 -3.05896 -0.00144 0.00000 -0.00038 -0.00038 -3.05934 D27 -0.00312 0.00008 0.00000 -0.00031 -0.00031 -0.00343 D28 -2.15971 0.00177 0.00000 -0.00024 -0.00024 -2.15995 D29 -1.69202 0.00124 0.00000 -0.00005 -0.00005 -1.69208 D30 -0.89513 -0.00333 0.00000 0.00003 0.00003 -0.89511 D31 2.16071 -0.00181 0.00000 0.00009 0.00009 2.16080 D32 0.00412 -0.00012 0.00000 0.00016 0.00016 0.00429 D33 0.47181 -0.00066 0.00000 0.00035 0.00035 0.47215 D34 2.16604 0.00002 0.00000 -0.00052 -0.00052 2.16552 D35 -1.99277 0.00031 0.00000 -0.00042 -0.00042 -1.99319 D36 0.20698 0.00022 0.00000 -0.00050 -0.00050 0.20649 D37 0.12446 -0.00052 0.00000 -0.00047 -0.00047 0.12400 D38 2.24884 -0.00022 0.00000 -0.00036 -0.00036 2.24848 D39 -1.83459 -0.00032 0.00000 -0.00044 -0.00044 -1.83504 D40 -2.13262 -0.00007 0.00000 -0.00043 -0.00043 -2.13305 D41 -0.00825 0.00022 0.00000 -0.00032 -0.00032 -0.00857 D42 2.19150 0.00013 0.00000 -0.00040 -0.00040 2.19110 D43 0.10373 -0.00032 0.00000 -0.00041 -0.00041 0.10332 D44 -1.93194 -0.00003 0.00000 -0.00040 -0.00040 -1.93234 D45 2.24360 -0.00009 0.00000 -0.00039 -0.00039 2.24320 D46 -0.27054 0.00053 0.00000 0.00016 0.00016 -0.27038 D47 2.95961 -0.00108 0.00000 0.00010 0.00010 2.95971 D48 -1.56699 -0.00069 0.00000 0.00004 0.00004 -1.56695 D49 -2.02231 -0.00004 0.00000 0.00016 0.00016 -2.02215 D50 3.13832 0.00066 0.00000 0.00011 0.00011 3.13843 D51 0.08528 -0.00095 0.00000 0.00005 0.00005 0.08533 D52 1.84187 -0.00056 0.00000 -0.00002 -0.00002 1.84185 D53 1.38655 0.00009 0.00000 0.00010 0.00010 1.38665 D54 -0.00819 0.00022 0.00000 -0.00032 -0.00032 -0.00852 D55 -2.20131 0.00011 0.00000 -0.00047 -0.00047 -2.20177 D56 1.98535 -0.00036 0.00000 -0.00039 -0.00039 1.98496 D57 -0.20776 -0.00047 0.00000 -0.00053 -0.00053 -0.20829 D58 -2.25528 0.00062 0.00000 -0.00024 -0.00024 -2.25551 D59 1.83479 0.00051 0.00000 -0.00038 -0.00038 1.83441 D60 0.97909 0.00025 0.00000 -0.00035 -0.00035 0.97874 D61 3.13378 -0.00007 0.00000 -0.00038 -0.00038 3.13340 D62 2.82591 0.00101 0.00000 -0.00026 -0.00026 2.82565 D63 -1.30258 0.00069 0.00000 -0.00029 -0.00029 -1.30288 D64 -0.03971 0.00014 0.00000 0.00016 0.00016 -0.03954 D65 -1.51170 0.00044 0.00000 0.00060 0.00060 -1.51110 D66 1.93079 0.00018 0.00000 0.00047 0.00047 1.93126 D67 1.41908 0.00000 0.00000 -0.00048 -0.00048 1.41859 D68 -0.05292 0.00029 0.00000 -0.00004 -0.00004 -0.05296 D69 -2.89362 0.00004 0.00000 -0.00017 -0.00017 -2.89379 D70 -1.74227 -0.00018 0.00000 -0.00020 -0.00020 -1.74247 D71 3.06892 0.00012 0.00000 0.00024 0.00024 3.06916 D72 0.22823 -0.00014 0.00000 0.00011 0.00011 0.22833 D73 1.58312 0.00022 0.00000 -0.00057 -0.00057 1.58255 D74 -1.56422 0.00015 0.00000 -0.00040 -0.00040 -1.56462 D75 0.04631 -0.00022 0.00000 -0.00037 -0.00037 0.04594 D76 -3.10103 -0.00029 0.00000 -0.00021 -0.00021 -3.10124 D77 -3.07578 -0.00005 0.00000 -0.00065 -0.00065 -3.07643 D78 0.06006 -0.00012 0.00000 -0.00048 -0.00048 0.05958 D79 0.00433 -0.00012 0.00000 0.00017 0.00017 0.00451 D80 -1.34012 0.00035 0.00000 0.00037 0.00037 -1.33975 D81 2.09115 0.00013 0.00000 0.00020 0.00020 2.09136 D82 1.35905 -0.00045 0.00000 -0.00015 -0.00015 1.35890 D83 0.01459 0.00002 0.00000 0.00005 0.00005 0.01464 D84 -2.83732 -0.00020 0.00000 -0.00012 -0.00012 -2.83743 D85 -2.10433 -0.00017 0.00000 0.00000 0.00000 -2.10433 D86 2.83440 0.00030 0.00000 0.00020 0.00020 2.83460 D87 -0.01751 0.00007 0.00000 0.00003 0.00003 -0.01748 D88 1.49817 -0.00031 0.00000 0.00028 0.00028 1.49844 D89 0.03109 -0.00041 0.00000 0.00030 0.00030 0.03138 D90 -3.09071 0.00008 0.00000 0.00055 0.00055 -3.09015 D91 -1.91422 -0.00008 0.00000 0.00043 0.00043 -1.91379 D92 2.90188 -0.00019 0.00000 0.00045 0.00045 2.90233 D93 -0.21991 0.00030 0.00000 0.00071 0.00071 -0.21920 D94 -1.24155 -0.00050 0.00000 -0.00088 -0.00088 -1.24243 D95 1.90494 -0.00049 0.00000 -0.00063 -0.00063 1.90431 D96 -1.58370 -0.00041 0.00000 -0.00100 -0.00100 -1.58470 D97 1.56280 -0.00041 0.00000 -0.00075 -0.00075 1.56204 D98 -0.03829 0.00051 0.00000 -0.00071 -0.00071 -0.03900 D99 3.10821 0.00051 0.00000 -0.00047 -0.00047 3.10774 D100 3.08380 0.00003 0.00000 -0.00097 -0.00097 3.08284 D101 -0.05289 0.00004 0.00000 -0.00072 -0.00072 -0.05361 D102 -0.00101 -0.00019 0.00000 0.00076 0.00076 -0.00026 D103 -3.13637 -0.00011 0.00000 0.00058 0.00058 -3.13580 D104 3.13526 -0.00020 0.00000 0.00049 0.00049 3.13575 D105 -0.00010 -0.00012 0.00000 0.00031 0.00031 0.00021 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-4.947197D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C11H10O2|ESC14|14-Nov-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.0036627512,0.0039734813,-0.0476989469|H,-0. 0522394898,0.0188929857,1.0633579499|H,1.0748551323,0.0098420884,-0.28 98586022|C,-0.7926443794,-1.1747399226,-0.5860970009|H,-0.4527221004,- 2.1922837319,-0.4903225127|C,-2.0826999942,-0.7440688624,-0.8393467862 |H,-2.9342110554,-1.3601212739,-1.071956982|C,-0.8112347145,1.15225820 25,-0.619265785|H,-0.4794499812,2.1753882399,-0.5730773273|C,-2.092525 9356,0.6959684379,-0.8641456563|H,-2.9517228662,1.2917303135,-1.120345 1343|C,-1.0135629776,-1.5513206334,-3.3458678267|C,-0.0024753537,-0.74 97199674,-2.5948271438|C,-0.0053574897,0.6195525619,-2.638645318|C,-1. 0268624702,1.3710063784,-3.4214889616|C,-2.0714161966,0.5525609533,-4. 1216964725|C,-2.0655008391,-0.7806332687,-4.0865870603|H,0.8790187567, -1.3116718562,-2.2729812915|H,0.8661871918,1.2069705813,-2.3389674855| H,-2.8244296116,1.1335018769,-4.6596372236|H,-2.8132330539,-1.39577992 34,-4.592937909|O,-1.0146747141,2.5807809965,-3.5142029214|O,-0.983840 6831,-2.7635994664,-3.3801012412||Version=EM64W-G09RevD.01|State=1-A|H F=0.0439598|RMSD=9.688e-010|RMSF=4.337e-003|ZeroPoint=0.1696139|Therma l=0.1802935|Dipole=0.1323269,0.0081289,0.8833112|DipoleDeriv=-0.445816 4,-0.0042736,-0.1961975,-0.0047152,-0.2337932,-0.0002971,-0.2487732,-0 .0054301,-0.5422561,0.157264,-0.0000238,-0.0101245,0.0009277,0.1331842 ,0.0021005,0.0519668,0.0030771,0.309586,0.2393025,0.0018185,0.0427746, 0.0022856,0.088454,0.0016216,0.0373689,0.0024523,0.1832727,-0.0779838, -0.0685144,0.6308492,0.1180344,-0.1742165,0.0604519,0.1995004,0.089064 ,-0.1875536,0.1091234,-0.0611294,-0.0005001,-0.0659061,0.2526114,-0.09 4763,-0.0160034,-0.0403576,0.1335963,-0.205911,-0.0556865,-0.3392827,- 0.1118171,-0.1413608,0.4897149,-0.0418748,0.1474846,-0.3713558,0.25270 07,0.0906757,-0.0434881,0.1242192,0.1413911,-0.0184692,0.0162427,-0.00 15942,0.1582656,-0.0530688,0.0980862,0.5943174,-0.1010937,-0.1731271,- 0.0751668,0.1850256,-0.0844902,-0.1256857,0.1056454,0.059844,0.0004765 ,0.0633166,0.2594097,0.0929069,-0.014347,0.0349089,0.1182733,-0.213774 ,0.0303063,-0.3402563,0.1003792,-0.1905939,-0.4886016,-0.0457319,-0.15 68423,-0.3516002,0.2545256,-0.0898586,-0.0365592,-0.121492,0.1394402,0 .0163047,0.0208002,0.0033614,0.1581415,0.672207,-0.0439097,0.5549171,- 0.12411,1.8861212,0.4150943,0.1829166,0.0946638,0.921581,-0.3322715,0. 0013045,-0.4797125,0.2515839,-0.4640522,-0.7358129,-0.1751889,-0.37281 93,-0.0682915,-0.3428202,-0.0053887,-0.493738,-0.266644,-0.4482092,0.7 722653,-0.1236674,0.3835166,-0.240118,0.6526277,0.0441228,0.609306,0.1 257606,1.8704281,-0.4801873,0.1621554,-0.1413839,0.9903865,-0.3759782, -0.1800809,-0.1608923,0.0022287,-0.4875092,0.043363,-0.1340543,-0.1047 249,-0.3417662,-0.3823752,0.1742615,-0.1663566,-0.0065134,-0.4944536,- 0.0443838,-0.1360828,0.1096877,-0.3458223,0.237618,-0.1187979,-0.01121 73,-0.1159305,0.1457266,-0.0144028,0.0353954,-0.0305665,0.0919649,0.23 98952,0.1186548,-0.0263052,0.1194722,0.1512919,0.0084998,0.0279241,0.0 283254,0.0946929,0.218247,-0.1137999,0.0509585,-0.0978911,0.1646903,-0 .0855334,0.0497399,-0.0747958,0.2129955,0.216201,0.1163575,0.0448441,0 .1009239,0.175315,0.0877041,0.0435305,0.0771199,0.205442,-0.4616091,-0 .0251976,-0.1144616,-0.0718757,-1.2964187,0.2945279,-0.0359134,0.08031 55,-0.5127194,-0.4637636,0.03124,-0.109391,0.0789323,-1.3043714,-0.246 9257,-0.0408736,-0.0409674,-0.49096|Polar=79.1366415,0.1136561,144.480 1865,8.0949864,-2.0049848,78.4707475|HyperPolar=-7.1639352,-0.6026341, 4.0550478,-2.857603,-42.1471069,7.192836,22.197839,258.8077602,-25.257 2069,-1492.4208208|PG=C01 [X(C11H10O2)]|NImag=1||0.51500954,0.00103175 ,0.40552211,0.04475398,-0.00009890,0.40835445,-0.02829412,0.00015668,0 .00819389,0.03756810,0.00017048,-0.02878044,-0.00229652,-0.00002520,0. 03938066,0.01119589,-0.00235682,-0.20546080,-0.00255254,0.00302902,0.2 6092343,-0.20563074,-0.00092548,0.04045062,-0.00663225,0.00004571,0.00 981866,0.25773292,-0.00082329,-0.03716180,0.00031680,0.00018430,0.0044 1468,-0.00014889,0.00121832,0.04333435,0.04368915,0.00034141,-0.037217 23,0.02116228,-0.00006262,-0.01275862,-0.04392602,-0.00018416,0.050852 62,-0.08806616,-0.05382430,-0.02906953,-0.00012919,-0.00562323,-0.0099 7113,-0.02199750,-0.02305436,-0.00829144,0.56790563,-0.06881028,-0.149 24176,-0.03979007,-0.00537479,-0.00656575,-0.01346688,-0.01123273,-0.0 0401720,-0.00296988,-0.12342271,0.58143215,-0.02411564,-0.03471036,-0. 05954846,-0.01184872,-0.02325958,-0.02009599,-0.00125011,0.00271244,0. 00265791,0.16083261,0.00146875,0.15837731,0.00366061,-0.01246170,-0.00 081567,-0.00007087,-0.00050771,0.00015754,0.00029951,-0.00040096,-0.00 013815,-0.05253308,0.05595610,-0.00670231,0.06845394,-0.00041707,-0.02 644211,-0.00248220,-0.00033778,-0.00057982,-0.00049761,-0.00034657,-0. 00013032,-0.00011816,0.05916001,-0.20527879,0.01465696,-0.06967619,0.2 4668384,-0.00008748,-0.01074189,0.00322827,-0.00001797,0.00005608,0.00 016562,-0.00001092,-0.00035689,-0.00000460,-0.01026265,0.01819147,-0.0 3399244,0.01201409,-0.01833285,0.03159999,-0.05435394,-0.02077057,-0.0 1727803,-0.00119852,-0.00066552,0.00088688,-0.00039566,-0.00133001,-0. 00033231,-0.36957452,0.12857974,-0.09835714,-0.01630950,0.01236535,-0. 00197287,0.68676394,-0.01327986,0.00332449,-0.00877817,0.00001255,-0.0 0091662,-0.00129973,-0.00083518,-0.00159066,-0.00136022,0.04434489,-0. 09789040,0.04850145,0.02932352,-0.01068516,0.00258132,0.03998149,0.550 98954,-0.02311362,-0.00865399,-0.00292734,-0.00106013,0.00041658,-0.00 025084,0.00010938,-0.00145047,0.00015091,-0.06157771,0.02569575,-0.072 01128,-0.00467344,0.00235597,0.00343102,0.11866744,0.00981161,0.174954 70,-0.00148580,0.00059152,-0.00096915,-0.00012036,-0.00016233,-0.00022 645,-0.00014263,-0.00019050,-0.00017469,-0.03355637,-0.01136975,-0.010 86310,-0.00044246,0.00047138,0.00016884,-0.15562663,-0.08565706,-0.031 18103,0.19041492,0.00153621,-0.00015569,0.00049536,0.00000915,0.000045 45,-0.00017472,-0.00004722,0.00016376,0.00001824,0.00363703,0.00671929 ,0.00099688,0.00021232,0.00055849,0.00017532,-0.08606068,-0.09750822,- 0.02441930,0.10303004,0.12130063,-0.00219376,-0.00086105,0.00517290,0. 00042735,0.00075986,0.00032771,-0.00037591,-0.00053107,-0.00020992,-0. 00974448,-0.00181699,0.00267596,0.00017787,0.00015016,-0.00062611,-0.0 3036961,-0.02525825,-0.04830442,0.04349839,0.02820907,0.03517679,-0.09 062476,0.05414889,-0.03078736,-0.00018770,0.00537169,-0.01033973,-0.02 270346,0.02253239,-0.00907564,-0.03281282,-0.00004964,0.02259105,-0.00 042471,0.00022808,-0.00249307,0.01993203,-0.09614852,0.00128739,0.0003 0205,0.00003301,-0.00106666,0.57067611,0.06962844,-0.14603488,0.042471 29,0.00511758,-0.00535919,0.01293714,0.01097483,-0.00340785,0.00301772 ,0.00198600,-0.06643867,0.00159462,-0.00196938,-0.00093179,0.00032061, -0.03650471,-0.04703391,-0.00702557,0.00080733,-0.00290376,0.00007653, 0.13017448,0.58536704,-0.02691618,0.03762497,-0.06295065,-0.01245875,0 .02270857,-0.02121044,-0.00157192,-0.00260352,0.00270512,0.02180503,-0 .00022283,-0.01185338,-0.00037357,-0.00162691,-0.00037475,-0.01810435, 0.01456158,0.00676810,-0.00109597,-0.00019008,0.00259645,0.15467411,-0 .01557247,0.16242104,0.00352974,0.01287123,-0.00149312,-0.00010377,0.0 0053249,0.00012828,0.00029461,0.00040892,-0.00015036,-0.00056611,0.001 96080,-0.00038018,0.00025868,0.00008976,-0.00012565,-0.00250682,-0.000 89740,-0.00204146,0.00006086,-0.00046588,0.00010294,-0.05192461,-0.055 14458,-0.00357856,0.06738098,0.00076059,-0.02581421,0.00368912,0.00034 987,-0.00056742,0.00051954,0.00035020,-0.00009879,0.00012427,-0.000394 49,-0.00082090,0.00173253,-0.00007990,-0.00040083,-0.00013536,-0.00003 439,-0.00137852,0.00044239,-0.00008490,-0.00009353,0.00000064,-0.05827 180,-0.20757023,-0.00668478,0.06875754,0.24925273,-0.00026562,0.011828 19,0.00290239,-0.00000804,-0.00006332,0.00014961,-0.00002923,0.0003579 5,-0.00002560,-0.00222606,-0.00032663,-0.00056122,-0.00013061,0.000144 24,0.00058874,-0.00008916,-0.00201032,0.00550373,-0.00000189,0.0000005 9,-0.00018801,-0.00639891,-0.00977975,-0.03361511,0.00875615,0.0079014 8,0.02961052,-0.05491008,0.01965025,-0.01838368,-0.00123124,0.00068998 ,0.00086146,-0.00040716,0.00135115,-0.00039966,0.01835886,0.03638458,- 0.01999604,-0.00261544,0.00003349,0.00015076,-0.08250434,0.05698074,-0 .00454079,0.00043453,-0.02174234,-0.00112300,-0.37073732,-0.13700379,- 0.09278098,-0.01568468,-0.01251055,-0.00202407,0.69003709,0.01173817,0 .00471254,0.00820115,-0.00007311,-0.00092058,0.00132810,0.00085919,-0. 00143626,0.00143299,0.09701423,-0.04589286,-0.01456409,0.00068689,-0.0 0121203,0.00254698,-0.05419961,-0.26788060,-0.00644912,-0.00763051,-0. 02799220,-0.00102195,-0.05158371,-0.10381399,-0.04733946,-0.02940923,- 0.01130449,-0.00249041,-0.03314461,0.54905122,-0.02374396,0.00813020,- 0.00337172,-0.00101648,-0.00042886,-0.00027707,0.00006372,0.00153940,0 .00007208,-0.00200683,0.00860057,0.00685607,-0.00203090,-0.00016409,0. 00541424,-0.00284051,0.01366367,-0.06393139,-0.00073651,-0.00563199,0. 00443421,-0.06199384,-0.02627707,-0.07042797,-0.00341840,-0.00178481,0 .00370408,0.12326916,-0.02067311,0.17634145,-0.00143114,-0.00064185,-0 .00100819,-0.00012972,0.00015722,-0.00023761,-0.00014768,0.00017525,-0 .00017089,0.00038833,-0.00083186,-0.00113955,0.00004522,0.00009390,0.0 0000145,0.00001678,0.00805417,-0.00110131,0.00062451,-0.00003127,0.000 18771,-0.03370918,0.01042122,-0.01127604,-0.00042730,-0.00048136,0.000 17740,-0.15780924,0.08353430,-0.03477361,0.19300068,-0.00163975,-0.000 16416,-0.00032567,0.00000582,0.00002795,0.00018332,0.00003126,0.000184 74,-0.00003634,-0.00007698,-0.00287325,0.00041376,0.00047645,-0.000091 30,-0.00002015,0.02207113,-0.02739887,0.00676887,0.00005209,-0.0004183 5,0.00004061,-0.00446202,0.00688176,-0.00134069,-0.00021942,0.00053631 ,-0.00020761,0.08401707,-0.09338403,0.02581912,-0.10037509,0.11646218, -0.00216751,0.00098871,0.00523719,0.00043976,-0.00074416,0.00034497,-0 .00038747,0.00051875,-0.00023233,-0.00104944,0.00006977,0.00257001,0.0 0009172,-0.00000645,-0.00016921,-0.00189487,0.00208324,0.00409280,0.00 018385,-0.00002690,-0.00005501,-0.00991761,0.00155098,0.00245470,0.000 18063,-0.00019641,-0.00062383,-0.03387844,0.02677006,-0.05030810,0.047 98922,-0.03072193,0.03755813,0.00032485,0.00043057,-0.00003724,-0.0001 0624,-0.00000820,-0.00022579,-0.00017550,0.00003465,-0.00015301,-0.000 92815,0.00020531,-0.00098429,-0.00005141,0.00058407,0.00003828,0.00367 511,-0.00342439,-0.00004993,0.00022662,0.00043738,0.00113901,-0.008835 74,-0.00007069,0.00851722,0.00033105,-0.00039328,-0.00095520,0.0014469 5,0.00628956,0.00117136,0.00116231,-0.00067958,0.00071899,0.38091722,0 .00079131,-0.00057988,0.00123245,-0.00012511,0.00018910,-0.00050226,-0 .00055547,0.00004671,-0.00048737,-0.00215809,-0.00003771,-0.00452244,- 0.00042647,0.00258400,0.00162467,0.00376170,-0.00478165,0.00007347,0.0 0066459,0.00149707,0.00018665,-0.00648606,-0.00061045,0.00458809,0.000 03235,-0.00046124,-0.00066564,0.00238391,0.00447064,0.00179099,0.00074 451,-0.00039725,-0.00044859,-0.01394020,0.94787382,0.00065307,0.000416 25,0.00121777,0.00003268,0.00003838,-0.00045161,-0.00041246,-0.0000131 8,-0.00027451,0.00245357,-0.00060277,-0.01499526,-0.00043877,0.0008512 7,-0.00089396,0.00241639,0.00001503,-0.00352887,0.00102678,0.00021460, -0.00049902,-0.00206708,0.00002281,0.00184962,0.00010408,-0.00042992,- 0.00045597,-0.00149843,0.00038895,0.00013992,0.00090699,-0.00053238,0. 00050235,0.14579944,0.02190737,0.28059539,0.00147199,-0.00002746,0.003 91913,0.00034360,0.00015389,0.00027347,-0.00044750,-0.00037713,-0.0011 7919,0.01578972,0.00022754,-0.01393900,0.00017451,-0.00156924,0.001221 84,-0.02046178,0.01682916,0.00426877,-0.00036920,-0.00025948,-0.000259 29,0.01352629,0.00261310,-0.01096501,-0.00027095,0.00040805,0.00105324 ,-0.01113893,-0.01239249,0.00270914,-0.00037788,0.00021686,-0.00015338 ,-0.14084158,-0.04855131,-0.05718448,0.39387057,-0.00236918,0.00068330 ,0.00351653,0.00090712,-0.00014065,0.00083541,0.00024061,-0.00015332,- 0.00118660,0.03911185,-0.00406213,-0.03325894,-0.00095139,-0.00380408, 0.00555332,-0.02864467,0.03569805,-0.00235135,-0.00077168,-0.00065647, 0.00023033,0.04101042,-0.00577465,-0.03943930,-0.00018942,0.00142369,0 .00177507,-0.02142139,-0.03711370,-0.00511269,-0.00122799,0.00074754,0 .00005511,-0.04412001,-0.07685046,-0.04428733,-0.02516527,0.74570374,0 .00109898,-0.00709983,-0.02684552,-0.00087809,-0.00083636,-0.00067228, -0.00103343,-0.00078685,-0.00202234,-0.04574137,0.00055236,0.04120337, 0.00211845,0.00334379,-0.00759927,0.03485664,-0.03552354,-0.00044844,0 .00054807,0.00012320,-0.00061305,-0.02084608,-0.00431542,0.01227400,-0 .00003582,-0.00089059,-0.00056643,0.02163039,0.02753838,-0.00103560,-0 .00032644,0.00014910,-0.00018621,-0.05088915,-0.03408123,-0.09792666,0 .15802748,0.06300472,0.19251792,0.00139152,0.00024544,0.00372604,0.000 34614,-0.00012587,0.00028483,-0.00044028,0.00030452,-0.00118076,0.0142 8660,-0.00319113,-0.01163901,-0.00032905,-0.00037824,0.00123429,-0.011 56107,0.01246353,0.00237551,-0.00042059,-0.00025781,-0.00012910,0.0147 7191,-0.00076585,-0.01240085,0.00017908,0.00154694,0.00082189,-0.01927 202,-0.01653440,0.00457757,-0.00034947,0.00024735,-0.00029631,-0.00454 816,-0.01886666,-0.00705114,-0.06915571,-0.02199741,0.01236349,0.39580 056,0.00250116,0.00078398,-0.00496629,-0.00095721,-0.00017108,-0.00088 274,-0.00033787,-0.00005067,0.00105289,-0.04402597,-0.00429566,0.04355 719,0.00029824,0.00140886,-0.00223151,0.02340862,-0.03821283,0.0065553 8,0.00126576,0.00079565,-0.00009337,-0.03905875,-0.00246324,0.03215124 ,0.00081777,-0.00391528,-0.00477448,0.02880210,0.03723077,0.00099823,0 .00078635,-0.00066441,-0.00017320,-0.02077285,-0.04384281,-0.00509341, 0.02476602,-0.44475163,-0.02864937,0.03028844,0.73933773,0.00068202,0. 00561043,-0.02589494,-0.00074411,0.00073285,-0.00054442,-0.00091635,0. 00066972,-0.00217068,-0.01727828,0.00552007,0.00906405,0.00002919,0.00 064358,-0.00064378,0.02006778,-0.02390172,-0.00071092,-0.00052553,-0.0 0030851,-0.00022041,-0.03962864,0.00066936,0.03514325,0.00180330,-0.00 276597,-0.00616285,0.03028521,0.03201496,-0.00160062,0.00036674,0.0000 0216,-0.00060320,-0.01984079,-0.02008114,-0.00722534,0.00960975,0.0496 0329,-0.06431201,0.15668211,-0.09102192,0.20551109,0.00047668,-0.00046 643,-0.00004092,-0.00013235,0.00000072,-0.00026640,-0.00022587,-0.0000 4196,-0.00012377,-0.00981467,0.00046087,0.00950486,0.00036965,0.000411 42,-0.00110852,0.00168351,-0.00663477,0.00152771,0.00127015,0.00081093 ,0.00073135,-0.00104421,0.00003276,-0.00120038,-0.00009992,-0.00070221 ,0.00021865,0.00375439,0.00358032,-0.00029889,0.00028525,-0.00043603,0 .00116752,0.02695050,-0.00138332,0.02532691,-0.00400212,0.02110118,-0. 02241802,-0.14346727,0.04078077,-0.05363395,0.38164309,-0.00079925,-0. 00057435,-0.00106322,0.00014425,0.00019372,0.00048203,0.00055127,0.000 07802,0.00044661,0.00702362,-0.00088093,-0.00520373,-0.00005309,-0.000 41718,0.00075504,-0.00275060,0.00464164,-0.00195997,-0.00073524,-0.000 38802,0.00049180,0.00228830,-0.00000005,0.00368868,0.00041784,0.002467 80,-0.00178834,-0.00368014,-0.00496026,-0.00014706,-0.00061257,0.00145 326,-0.00031553,0.00279943,-0.01360192,0.00002640,0.01854557,-0.042857 41,0.02300738,0.04581935,-0.07207618,0.03236780,0.01173382,0.94368037, 0.00079163,-0.00036034,0.00123758,0.00000655,-0.00005967,-0.00050000,- 0.00047734,0.00000002,-0.00027814,-0.00283734,0.00009356,0.00250635,0. 00010054,0.00048055,-0.00053341,-0.00126751,-0.00084681,0.00023847,0.0 0100108,0.00063741,0.00048481,0.00195015,-0.00005195,-0.01390877,-0.00 043835,-0.00107079,-0.00063512,0.00268930,0.00017954,-0.00323802,0.001 07084,-0.00033630,-0.00043406,0.02494195,0.00117625,0.01102570,-0.0078 1393,0.00814652,-0.00925453,-0.06008209,0.04174034,-0.10276100,0.14609 357,-0.05325207,0.28327009,0.00002415,0.00018606,-0.00036674,-0.000013 29,-0.00000227,0.00006382,0.00002159,-0.00001370,0.00011177,0.00061753 ,0.00006519,-0.00064751,-0.00004522,-0.00009304,0.00010209,0.00036818, 0.00055620,0.00047194,-0.00032271,-0.00018138,-0.00032101,0.00018155,0 .00011045,-0.00044096,-0.00006094,-0.00001185,0.00020846,-0.00012693,- 0.00032377,0.00008459,-0.00033626,0.00009008,-0.00024244,-0.00915163,0 .02288784,-0.01057253,-0.00266452,0.00064044,-0.00118859,-0.02360938,- 0.00336389,-0.02630291,-0.14382088,-0.04850416,-0.04551456,0.35997858, 0.00004906,0.00019500,-0.00006808,-0.00003190,-0.00001618,-0.00005928, -0.00004894,-0.00001128,-0.00006585,-0.00033238,0.00004829,-0.00023731 ,-0.00006351,0.00005679,0.00004377,0.00071613,-0.00040297,0.00093118,- 0.00005116,-0.00007428,-0.00028355,-0.00087097,0.00016870,0.00058610,0 .00000452,-0.00027080,0.00009081,0.00020318,0.00090101,0.00005896,0.00 015570,-0.00028744,0.00007600,0.01340930,-0.03925315,0.00969785,0.0019 3681,0.00025470,0.00215231,0.00220390,0.00735437,0.00077666,-0.0495059 5,-0.07789850,-0.03534351,0.00685506,0.89555470,-0.00011670,0.00002950 ,-0.00051532,-0.00004530,-0.00000567,0.00010101,0.00005181,-0.00003389 ,0.00014787,-0.00017432,0.00009212,0.00041246,-0.00001325,-0.00009105, 0.00004183,0.00054646,0.00001016,-0.00047923,-0.00017830,-0.00017552,- 0.00014983,-0.00077030,-0.00015501,0.00108317,-0.00001003,0.00009177,0 .00003314,0.00068930,0.00061580,-0.00120199,0.00007772,-0.00005872,0.0 0029905,-0.01000129,0.01611104,-0.00274946,-0.00205919,0.00226299,-0.0 0064477,-0.02734743,-0.00477626,-0.00600446,-0.04502503,-0.03318451,-0 .10805938,0.15967096,-0.01656615,0.24265070,0.00004025,-0.00019667,-0. 00035499,-0.00001474,0.00000142,0.00006104,0.00001833,0.00001785,0.000 11108,0.00018213,-0.00019840,-0.00051904,-0.00007076,0.00003600,0.0002 3502,-0.00013296,0.00034579,0.00007143,-0.00034433,-0.00010444,-0.0002 4402,0.00057086,-0.00010824,-0.00059735,-0.00003973,0.00009721,0.00008 437,0.00034400,-0.00050465,0.00047568,-0.00031615,0.00015578,-0.000322 95,-0.14519207,0.04568374,-0.04855817,-0.02325963,0.00183573,-0.026239 48,-0.00253518,-0.00086280,-0.00124992,-0.00886104,-0.02298937,-0.0092 4173,-0.05787068,-0.00115348,-0.00179216,0.36039275,-0.00007449,0.0002 0277,0.00002995,0.00003170,-0.00001149,0.00007084,0.00005739,-0.000006 17,0.00007327,0.00095649,0.00018086,-0.00065489,-0.00000665,-0.0002956 1,-0.00006998,-0.00020721,0.00089838,-0.00017508,-0.00016953,-0.000308 71,-0.00005123,0.00031128,0.00004185,0.00028952,0.00006462,0.00007033, -0.00004605,-0.00066162,-0.00046010,-0.00089542,0.00003551,-0.00004760 ,0.00027404,0.04634891,-0.07374127,0.03323372,-0.00396559,0.00736337,- 0.00165415,-0.00223335,0.00018901,-0.00233785,-0.01316164,-0.04080913, -0.00753644,0.00567884,-0.60196266,0.01688617,-0.00347846,0.89542422,- 0.00010901,-0.00005769,-0.00052551,-0.00004921,0.00000531,0.00009672,0 .00004691,0.00004128,0.00014457,-0.00092927,0.00019883,0.00122855,-0.0 0001005,-0.00007106,0.00003381,0.00076341,-0.00072660,-0.00116057,0.00 010724,0.00010163,0.00028918,-0.00015085,-0.00007645,0.00036825,-0.000 01891,0.00008560,0.00004561,0.00054488,-0.00001187,-0.00042569,-0.0001 7953,0.00016479,-0.00016219,-0.04798886,0.03130250,-0.11160430,-0.0271 9564,0.00383935,-0.00643576,-0.00186195,-0.00246432,-0.00029763,-0.009 32175,-0.01405095,-0.00152994,-0.00198825,0.01170288,-0.05750028,0.160 07754,-0.01616478,0.24261309,-0.00069496,0.00037982,-0.00028053,0.0000 6628,-0.00006099,0.00002915,0.00053367,-0.00008249,0.00002573,-0.00815 259,0.00077086,0.01009689,-0.00004323,-0.00060848,0.00058987,0.0013468 0,-0.00185912,0.00020886,-0.00005812,-0.00003945,-0.00003283,-0.001018 86,0.00000782,0.00094185,0.00000447,0.00004554,0.00008173,0.00118021,0 .00159113,-0.00022311,-0.00014223,0.00006346,-0.00000044,-0.02687582,0 .00087138,-0.01779157,-0.15306642,0.08012082,-0.04854138,0.00003690,0. 00839622,-0.00236939,-0.00098909,0.00061061,-0.00435817,0.00029091,0.0 0021253,0.00060537,-0.00081974,-0.00080192,-0.00115421,0.18756702,0.00 053231,-0.00057347,-0.00081019,-0.00003135,0.00003820,-0.00005739,-0.0 0022880,-0.00006628,-0.00069918,0.00073390,0.00061286,-0.00084606,-0.0 0052738,0.00026921,0.00062890,0.00044371,-0.00057247,0.00006841,0.0000 2169,0.00003662,-0.00001466,-0.00071427,-0.00025248,0.00049839,0.00002 794,-0.00005254,-0.00009537,0.00023610,0.00061763,0.00012585,0.0000780 2,-0.00006105,-0.00001170,-0.00890431,0.01017524,-0.00351986,0.0750173 9,-0.08055927,0.02708163,0.02419709,-0.03133803,0.00966293,0.00000335, -0.00280914,-0.00061345,-0.00007649,0.00009632,0.00000171,-0.00136255, -0.00114072,-0.00162791,-0.09052658,0.10826194,-0.00003099,-0.00067202 ,-0.00069037,0.00022263,-0.00006044,-0.00001693,-0.00011942,-0.0006559 7,-0.00077332,0.01166707,-0.00011745,-0.00995322,0.00077682,0.00037996 ,-0.00071463,-0.00379691,0.00453913,-0.00075351,-0.00003886,0.00002183 ,0.00010065,0.00487687,-0.00017023,-0.00332441,-0.00007279,0.00012101, 0.00020833,-0.00267549,-0.00493394,-0.00075664,-0.00011973,0.00006276, 0.00003232,-0.01913557,0.00024928,-0.00343489,-0.04423763,0.01924029,- 0.04291238,-0.00553414,0.01247557,0.00778053,-0.00294571,0.00027091,0. 00490164,0.00068341,-0.00012174,-0.00021826,-0.00117383,-0.00051903,-0 .00072477,0.05963750,-0.03073093,0.05437127,-0.00071002,-0.00037994,-0 .00023749,0.00006995,0.00005644,0.00003256,0.00054293,0.00008505,0.000 01448,-0.00094408,0.00001054,0.00091268,0.00000692,-0.00004905,0.00008 322,0.00117563,-0.00151628,-0.00017620,-0.00015712,-0.00007619,-0.0000 0118,-0.00734934,-0.00034442,0.00920971,-0.00004286,0.00062380,0.00052 954,0.00119359,0.00179976,0.00012094,-0.00006589,0.00004270,-0.0000329 2,-0.00088162,-0.00074903,-0.00433359,0.00021954,-0.00854553,-0.001823 93,-0.15109667,-0.08282954,-0.04449345,-0.02699522,-0.00220831,-0.0179 3231,-0.00086135,0.00075344,-0.00121406,0.00028662,-0.00019683,0.00062 201,0.00061492,-0.00002536,0.00138053,0.18478818,-0.00054121,-0.000489 55,0.00080146,0.00004474,0.00004251,0.00005635,0.00023406,0.00001643,0 .00065202,0.00102473,-0.00028725,-0.00072989,-0.00003596,-0.00005522,0 .00012320,-0.00037378,0.00088478,-0.00021007,-0.00009143,-0.00007066,0 .00001257,-0.00013843,0.00052859,0.00040768,0.00054317,0.00022771,-0.0 0064404,-0.00062630,-0.00080048,-0.00009030,-0.00002288,0.00003712,0.0 0001765,-0.00017351,-0.00277303,0.00099578,-0.02421346,-0.03275006,-0. 00738506,-0.07798003,-0.08481941,-0.02638875,0.00752226,0.01037968,0.0 0270862,0.00130815,-0.00100729,0.00161588,0.00011794,0.00010297,-0.000 00978,0.00011679,-0.00071333,-0.00037238,0.09431367,0.11361003,-0.0000 0758,0.00067533,-0.00078302,0.00021412,0.00005871,-0.00002765,-0.00015 263,0.00060553,-0.00084822,0.00484497,0.00002823,-0.00346596,-0.000084 21,-0.00009779,0.00024620,-0.00263586,0.00474906,-0.00091507,-0.000115 21,-0.00006001,0.00002704,0.01069925,-0.00033267,-0.00898502,0.0007237 6,-0.00039253,-0.00067336,-0.00352984,-0.00438475,-0.00057442,-0.00002 189,-0.00002835,0.00009239,-0.00302152,0.00003624,0.00474231,-0.004040 74,-0.00986909,0.00920085,-0.04092119,-0.01895670,-0.04217834,-0.01956 905,-0.00112745,-0.00346071,-0.00128246,0.00049372,-0.00080452,0.00066 178,0.00012806,-0.00021507,0.00137294,0.00031356,-0.00192610,0.0561302 2,0.02904804,0.05166691,0.00001851,0.00003524,0.00004058,-0.00000016,- 0.00000166,-0.00003301,-0.00001673,-0.00000265,-0.00001628,-0.00019340 ,0.00002757,0.00007966,-0.00000895,0.00001411,-0.00003154,0.00015718,- 0.00020776,0.00012600,0.00007479,-0.00001114,-0.00004397,-0.00030230,0 .00000439,0.00023305,0.00000606,-0.00002743,-0.00003275,0.00004883,0.0 0031642,0.00003075,0.00017369,-0.00008092,0.00008523,0.00080621,0.0006 4212,-0.00653503,0.00024206,0.00049617,0.00089725,-0.00104784,-0.00125 569,-0.00087317,-0.02252773,0.00073365,-0.02184871,-0.12490766,0.06776 357,-0.05821003,0.00218963,0.01026870,-0.00428837,-0.00000349,0.000013 09,0.00003648,-0.00021700,0.00017919,-0.00021491,0.14540555,-0.0000353 9,-0.00000493,-0.00010254,-0.00000156,0.00000113,0.00003995,0.00002317 ,-0.00000012,0.00004014,0.00016608,0.00000146,-0.00005987,0.00000346,- 0.00003667,0.00002411,-0.00003394,0.00013008,-0.00011477,-0.00003303,- 0.00001911,0.00004588,0.00011436,-0.00004740,0.00000180,-0.00001148,0. 00005587,0.00002762,0.00000859,-0.00017096,-0.00001123,-0.00011265,0.0 0011075,-0.00004117,-0.00008680,-0.00289030,0.00020972,-0.00016686,-0. 00008536,0.00000355,-0.00184717,-0.00114021,-0.00116025,-0.00716788,0. 01102830,-0.00522471,0.06603729,-0.08550274,0.04704356,0.02167058,-0.0 3216884,0.01609294,0.00003750,-0.00005232,0.00004125,-0.00019141,0.000 30067,-0.00015497,-0.07953766,0.11372464,0.00009446,0.00001227,0.00015 088,0.00000171,-0.00000260,-0.00004966,-0.00004311,-0.00000493,-0.0000 2556,0.00013028,-0.00006638,-0.00028829,-0.00001508,0.00003710,-0.0000 0341,-0.00007995,0.00008824,0.00010556,0.00000324,0.00001406,-0.000096 42,0.00004016,0.00005479,-0.00016063,-0.00002251,-0.00004517,-0.000011 10,-0.00005044,-0.00007160,0.00023780,-0.00002379,0.00000735,-0.000179 01,-0.00611206,0.00079298,0.00590926,0.00102647,-0.00021607,-0.0002257 6,-0.00059342,-0.00028812,-0.00068020,-0.02157913,-0.00015527,-0.00583 332,-0.05827469,0.04848057,-0.08488918,-0.00475946,0.00791583,0.004470 06,0.00000268,0.00009337,0.00002788,-0.00022192,0.00007262,0.00001751, 0.08674367,-0.05745239,0.08481038,0.00002143,-0.00003614,0.00004031,-0 .00000070,0.00000065,-0.00003344,-0.00001748,0.00000189,-0.00001543,-0 .00032938,0.00001127,0.00026877,0.00000745,0.00002522,-0.00003890,0.00 005408,-0.00031917,0.00004424,0.00017700,0.00008932,0.00008216,-0.0001 7838,-0.00001386,0.00005366,-0.00001083,-0.00001878,-0.00002500,0.0001 5144,0.00020676,0.00011819,0.00007404,0.00000919,-0.00004326,-0.022642 49,-0.00217170,-0.02180078,-0.00106050,0.00121697,-0.00101698,0.000280 14,-0.00049250,0.00098496,0.00076091,-0.00092229,-0.00651274,0.0024671 0,-0.01018596,-0.00362698,-0.12366901,-0.07099947,-0.05412246,-0.00021 723,-0.00019556,-0.00021031,0.00000051,-0.00000856,0.00004172,-0.00007 313,0.00003618,0.00212281,0.14399951,0.00004017,-0.00000368,0.00011038 ,0.00000173,0.00000036,-0.00004301,-0.00002540,-0.00000172,-0.00004167 ,-0.00012358,-0.00004548,0.00000775,0.00001180,0.00005616,-0.00003485, -0.00000935,-0.00017419,0.00002885,0.00011312,0.00011587,0.00002689,-0 .00015277,0.00001165,0.00003245,-0.00000527,-0.00004089,-0.00002004,0. 00003288,0.00012964,0.00011762,0.00003337,-0.00002096,-0.00005034,0.00 574413,0.01126581,0.00415424,0.00180570,-0.00103824,0.00115094,0.00022 380,-0.00007510,0.00002078,-0.00019812,-0.00291175,0.00019892,-0.02158 371,-0.03362953,-0.01413094,-0.06934978,-0.09176952,-0.04723778,0.0001 7164,0.00030563,0.00014041,-0.00003448,-0.00005967,-0.00003810,0.00008 157,-0.00082540,0.00002726,0.08422773,0.12120011,0.00009346,-0.0000065 1,0.00014669,0.00000151,0.00000142,-0.00004780,-0.00004227,0.00000332, -0.00002368,0.00005777,-0.00006564,-0.00017338,-0.00002519,0.00004188, -0.00000777,-0.00005237,0.00009564,0.00023316,-0.00003274,-0.00002405, -0.00018458,0.00012070,0.00004968,-0.00027006,-0.00001345,-0.00003581, -0.00000400,-0.00007702,-0.00008542,0.00010747,0.00000396,-0.00001829, -0.00009165,-0.02194977,-0.00090427,-0.00609062,-0.00069362,0.00033086 ,-0.00072543,0.00102438,0.00020952,-0.00027367,-0.00606891,-0.00039093 ,0.00594366,-0.00356205,-0.00601877,0.00563678,-0.05428116,-0.04864151 ,-0.07978938,-0.00023054,-0.00009009,0.00002092,0.00000225,-0.00008809 ,0.00002926,0.00212072,-0.00005287,-0.00171220,0.08193086,0.05631932,0 .07877637,0.00010819,0.00009130,-0.00000993,-0.00001323,-0.00001838,0. 00004993,-0.00002780,-0.00004581,0.00010966,0.00129097,0.00004970,-0.0 0122614,-0.00003868,-0.00009062,0.00010622,-0.00016142,0.00089317,-0.0 0006963,-0.00024357,-0.00014473,-0.00014266,0.00073655,0.00015504,-0.0 0058195,-0.00027463,-0.00001668,0.00017385,-0.00037438,-0.00098087,0.0 0047672,-0.00030167,0.00036735,-0.00032506,-0.00487037,0.00047291,-0.0 0411279,-0.00132313,0.00110162,0.00074592,0.00184980,0.03306726,-0.013 36060,-0.05034107,-0.00663678,0.00372444,0.00091970,-0.03496460,-0.010 16711,-0.00097887,-0.00308884,-0.00065300,0.00017453,0.00040805,0.0005 2552,0.00027624,-0.00083329,0.00034446,0.00011596,0.00068947,0.0006218 3,0.00005431,-0.00038293,0.00100621,0.05238054,0.00051393,0.00030377,0 .00085732,-0.00008252,-0.00015633,-0.00035609,-0.00036216,-0.00006433, -0.00035641,-0.00371368,0.00009883,0.00262824,-0.00001947,0.00034480,- 0.00032322,0.00173020,-0.00275657,0.00118826,0.00041525,0.00023676,-0. 00026185,-0.00160910,-0.00031008,0.00006259,-0.00021944,-0.00161146,0. 00052872,0.00156011,0.00284319,0.00143778,0.00047480,-0.00086695,0.000 08884,-0.00129394,0.00478515,0.00002617,0.00587408,0.00589331,-0.00100 178,0.03254307,-0.06459513,0.02957940,-0.00789041,-0.71849761,0.049639 30,-0.03430457,-0.06703247,-0.01873970,-0.00414440,0.00237740,-0.00337 040,-0.00082780,-0.00030036,0.00021105,-0.00135000,-0.00196806,-0.0005 5020,0.00134547,-0.00220278,0.00115355,0.00083535,-0.00019909,0.000438 27,0.01018232,0.84604617,-0.00011155,0.00025866,-0.00048923,-0.0000091 5,0.00000159,0.00013848,0.00011501,-0.00001958,0.00007706,0.00014624,0 .00017880,-0.00008525,0.00000764,-0.00016709,0.00006363,0.00031406,-0. 00000089,-0.00006614,-0.00021246,-0.00013059,-0.00012433,-0.00065260,0 .00116995,-0.00064058,-0.00000217,-0.00042165,0.00073232,0.00044962,0. 00086596,-0.00014967,-0.00021777,-0.00009044,-0.00000238,-0.00443526,- 0.00044497,-0.00263544,-0.00174678,0.00233606,0.00043155,-0.01265243,0 .02840523,0.00433844,0.00357374,0.05102846,-0.05653156,-0.01016179,-0. 01858110,0.01309016,-0.00031029,-0.00243888,0.00000152,0.00081917,0.00 048038,-0.00066001,0.00065267,-0.00009856,-0.00057209,0.00059226,0.000 55612,-0.00065601,0.00110059,-0.00027892,-0.00092083,0.02198476,-0.062 81582,0.04395006,0.00012518,-0.00008821,0.00001060,-0.00001555,0.00002 077,0.00004286,-0.00003518,0.00004857,0.00010336,0.00077925,-0.0002285 3,-0.00068179,-0.00029295,0.00005305,0.00020341,-0.00038702,0.00099685 ,0.00042656,-0.00029555,-0.00037353,-0.00029951,0.00115692,-0.00010832 ,-0.00109523,-0.00003215,0.00008826,0.00008136,-0.00013892,-0.00084232 ,-0.00001467,-0.00022695,0.00012332,-0.00014523,-0.05073968,0.01647355 ,0.00363583,0.00280191,-0.03238202,-0.01130532,-0.00110963,-0.00121853 ,0.00070856,-0.00487281,-0.00077315,-0.00404651,-0.00107809,0.00294539 ,-0.00088920,0.00008001,0.03529262,-0.01213985,0.00026627,0.00087985,0 .00028391,0.00014633,-0.00036568,0.00056332,0.00006038,0.00043906,0.00 098779,0.00015162,-0.00062218,0.00066674,0.00104046,0.00034045,0.00075 751,0.05261444,-0.00050269,0.00029210,-0.00093889,0.00007483,-0.000148 17,0.00036356,0.00035985,-0.00004221,0.00036857,0.00158792,-0.00046494 ,-0.00022429,0.00021037,-0.00160173,-0.00037876,-0.00147261,0.00261508 ,-0.00152507,-0.00048538,-0.00087976,-0.00003656,0.00333280,-0.0000460 5,-0.00218114,0.00003363,0.00036637,0.00025749,-0.00154215,-0.00261303 ,-0.00106632,-0.00040670,0.00023457,0.00024276,0.01758546,-0.72306465, -0.01771887,-0.03170636,-0.06717113,-0.02588611,-0.00590391,0.00530988 ,0.00009385,0.00114841,0.00476295,-0.00030614,0.00404284,0.00271855,0. 00315672,0.03449169,-0.06412975,0.02233472,0.00141022,-0.00192198,0.00 060048,0.00081148,-0.00033623,-0.00014357,-0.00079667,-0.00020552,-0.0 0044775,-0.00129625,-0.00228971,-0.00106742,-0.00027484,-0.00237005,0. 00020688,-0.02069886,0.85098473,-0.00007001,-0.00029681,-0.00042999,-0 .00001403,0.00001170,0.00011593,0.00009213,0.00002417,0.00005718,-0.00 078731,-0.00124415,-0.00052117,-0.00002179,0.00056986,0.00074838,0.000 55722,-0.00100130,0.00001195,-0.00018551,0.00013338,-0.00001424,-0.000 06058,-0.00017889,0.00006208,0.00000349,0.00014486,0.00004411,0.000393 79,0.00015035,-0.00000661,-0.00018557,0.00010498,-0.00013754,0.0034535 8,-0.01894391,-0.05321593,-0.01063870,-0.02500209,0.00679383,-0.001396 66,-0.00278100,0.00044401,-0.00454667,0.00008229,-0.00265187,-0.000530 21,0.00225428,-0.00027999,-0.01213343,0.02228483,0.01107893,0.00056998 ,0.00016168,-0.00058353,0.00077605,-0.00049483,-0.00059209,0.00114182, 0.00024814,-0.00091769,0.00065749,-0.00046014,-0.00057841,0.00078009,- 0.00007052,0.00070879,0.02214577,0.02430363,0.03986187||-0.00001336,-0 .00000144,-0.00000260,0.00000235,0.00000025,-0.00000152,0.00000266,-0. 00000012,0.00000024,0.00674696,0.00362435,-0.01712717,-0.00000222,0.00 000087,-0.00000284,0.00000654,0.00002491,-0.00000269,0.00001237,-0.000 01010,-0.00000763,0.00620860,-0.00409684,-0.01553265,-0.00000175,-0.00 000022,-0.00000171,-0.00001663,-0.00002270,0.00001425,0.00000401,0.000 00419,0.00000326,0.00000878,0.00000208,0.00001301,-0.00676598,-0.00363 229,0.01714538,-0.00620081,0.00410565,0.01553345,0.00001495,0.00000822 ,-0.00001452,0.00000224,-0.00000843,-0.00001243,-0.00001328,0.00000952 ,-0.00000380,0.00000012,-0.00000437,0.00000398,0.00000491,0.00000200,- 0.00000577,0.00000458,0.00000190,-0.00000309,-0.00000127,-0.00000181,0 .00000749,-0.00000618,-0.00000170,0.00000678,0.00000237,-0.00000394,-0 .00000943|||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 18:26:09 2016.