Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9344. 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. 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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 02-Nov-2017 ****************************************** %chk=H:\y3c\exercise 2\endo ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=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 -0.56689 0.76357 1.36538 C -1.04565 1.35835 0.24001 C -0.92353 -1.38329 0.33153 C -0.50983 -0.67409 1.41942 H -0.06097 1.33166 2.14133 H 0.03312 -1.14275 2.23495 C 0.59494 0.67275 -0.96868 H 0.1522 1.40369 -1.61132 C 0.60225 -0.69564 -0.90526 H 0.21069 -1.47831 -1.52349 H -0.73575 -2.45526 0.25934 H -0.92783 2.42917 0.07753 C -2.00114 -0.85745 -0.58466 H -1.90621 -1.28403 -1.60058 H -2.97256 -1.23673 -0.19813 C -2.05202 0.68178 -0.65418 H -1.94523 1.02213 -1.70142 H -3.06037 1.02739 -0.33681 C 2.36649 0.06176 0.3626 H 2.22287 0.10247 1.45007 O 1.67867 1.19586 -0.23667 O 1.71354 -1.13231 -0.14924 H 3.4047 0.06353 0.00822 Add virtual bond connecting atoms C7 and C2 Dist= 4.06D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.17D+00. Add virtual bond connecting atoms H8 and H17 Dist= 4.03D+00. Add virtual bond connecting atoms C9 and C3 Dist= 3.93D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.11D+00. The following ModRedundant input section has been read: B 2 7 F B 3 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3599 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4398 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.15 frozen, calculate D2E/DX2 analyt! ! R5 R(2,8) 2.2055 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5067 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3629 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.081 frozen, calculate D2E/DX2 analyt! ! R10 R(3,10) 2.1764 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.509 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0692 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3699 calculate D2E/DX2 analytically ! ! R16 R(7,21) 1.4085 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.1338 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0715 calculate D2E/DX2 analytically ! ! R19 R(9,22) 1.4132 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1059 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1122 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5416 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1063 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1122 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0977 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.4555 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.454 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.7978 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.7472 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4742 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 93.2738 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.8244 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 121.0116 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 121.996 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 98.4566 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 91.8821 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 78.2214 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 82.7516 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.1566 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 94.5822 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 123.0153 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.796 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 121.3357 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 99.1608 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 92.7282 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 79.1027 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 82.5237 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 115.1664 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.5273 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 118.6124 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.7741 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 107.2526 calculate D2E/DX2 analytically ! ! A26 A(2,7,21) 100.1668 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 135.4712 calculate D2E/DX2 analytically ! ! A28 A(8,7,21) 112.1512 calculate D2E/DX2 analytically ! ! A29 A(9,7,21) 110.0488 calculate D2E/DX2 analytically ! ! A30 A(2,8,17) 59.8607 calculate D2E/DX2 analytically ! ! A31 A(7,8,17) 108.068 calculate D2E/DX2 analytically ! ! A32 A(3,9,7) 110.7129 calculate D2E/DX2 analytically ! ! A33 A(3,9,22) 99.0041 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 134.5068 calculate D2E/DX2 analytically ! ! A35 A(7,9,22) 109.7318 calculate D2E/DX2 analytically ! ! A36 A(10,9,22) 111.735 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 111.2245 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 107.0911 calculate D2E/DX2 analytically ! ! A39 A(3,13,16) 113.5074 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 105.2293 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 110.2752 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 109.1077 calculate D2E/DX2 analytically ! ! A43 A(2,16,13) 113.5495 calculate D2E/DX2 analytically ! ! A44 A(2,16,17) 111.0491 calculate D2E/DX2 analytically ! ! A45 A(2,16,18) 107.2584 calculate D2E/DX2 analytically ! ! A46 A(13,16,17) 110.2831 calculate D2E/DX2 analytically ! ! A47 A(13,16,18) 109.1062 calculate D2E/DX2 analytically ! ! A48 A(17,16,18) 105.1907 calculate D2E/DX2 analytically ! ! A49 A(8,17,16) 96.311 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 108.4923 calculate D2E/DX2 analytically ! ! A51 A(20,19,22) 108.69 calculate D2E/DX2 analytically ! ! A52 A(20,19,23) 116.3469 calculate D2E/DX2 analytically ! ! A53 A(21,19,22) 106.424 calculate D2E/DX2 analytically ! ! A54 A(21,19,23) 108.2388 calculate D2E/DX2 analytically ! ! A55 A(22,19,23) 108.2159 calculate D2E/DX2 analytically ! ! A56 A(7,21,19) 106.75 calculate D2E/DX2 analytically ! ! A57 A(9,22,19) 106.7195 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0567 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -73.2938 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -167.9595 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 28.2172 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 102.4367 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 95.1997 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.5339 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -163.2893 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.7987 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 169.1001 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -168.0747 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.2267 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.7932 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,21) -56.066 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.1858 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,21) 65.955 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.4079 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,21) -178.2671 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,17) 138.9511 calculate D2E/DX2 analytically ! ! D20 D(12,2,8,17) -101.8107 calculate D2E/DX2 analytically ! ! D21 D(16,2,8,17) 15.8513 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,13) -26.2439 calculate D2E/DX2 analytically ! ! D23 D(1,2,16,17) -151.1981 calculate D2E/DX2 analytically ! ! D24 D(1,2,16,18) 94.373 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,13) 68.7991 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,17) -56.1551 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,18) -170.584 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,13) 95.7345 calculate D2E/DX2 analytically ! ! D29 D(8,2,16,17) -29.2198 calculate D2E/DX2 analytically ! ! D30 D(8,2,16,18) -143.6487 calculate D2E/DX2 analytically ! ! D31 D(12,2,16,13) 169.0519 calculate D2E/DX2 analytically ! ! D32 D(12,2,16,17) 44.0976 calculate D2E/DX2 analytically ! ! D33 D(12,2,16,18) -70.3313 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 65.6313 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) -102.2825 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,1) 71.9757 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,6) -95.9382 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,1) 169.1465 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,6) 1.2327 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -30.3788 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) 161.7074 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,7) -56.8787 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,22) 58.2952 calculate D2E/DX2 analytically ! ! D44 D(11,3,9,7) -179.0997 calculate D2E/DX2 analytically ! ! D45 D(11,3,9,22) -63.9257 calculate D2E/DX2 analytically ! ! D46 D(13,3,9,7) 64.8656 calculate D2E/DX2 analytically ! ! D47 D(13,3,9,22) -179.9604 calculate D2E/DX2 analytically ! ! D48 D(4,3,13,14) 154.664 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,15) -90.8654 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,16) 29.6122 calculate D2E/DX2 analytically ! ! D51 D(9,3,13,14) 57.6187 calculate D2E/DX2 analytically ! ! D52 D(9,3,13,15) 172.0894 calculate D2E/DX2 analytically ! ! D53 D(9,3,13,16) -67.433 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,14) 30.3672 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,15) 144.8379 calculate D2E/DX2 analytically ! ! D56 D(10,3,13,16) -94.6846 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,14) -43.8301 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,15) 70.6406 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,16) -168.8818 calculate D2E/DX2 analytically ! ! D60 D(9,7,8,17) 53.9295 calculate D2E/DX2 analytically ! ! D61 D(21,7,8,17) -145.7376 calculate D2E/DX2 analytically ! ! D62 D(2,7,9,3) -1.0762 calculate D2E/DX2 analytically ! ! D63 D(2,7,9,10) 95.9447 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,22) -109.3394 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,3) -92.3911 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,10) 4.6298 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,22) 159.3456 calculate D2E/DX2 analytically ! ! D68 D(21,7,9,3) 106.9882 calculate D2E/DX2 analytically ! ! D69 D(21,7,9,10) -155.9908 calculate D2E/DX2 analytically ! ! D70 D(21,7,9,22) -1.275 calculate D2E/DX2 analytically ! ! D71 D(2,7,21,19) 110.2834 calculate D2E/DX2 analytically ! ! D72 D(8,7,21,19) -167.8838 calculate D2E/DX2 analytically ! ! D73 D(9,7,21,19) -2.4347 calculate D2E/DX2 analytically ! ! D74 D(2,8,17,16) -21.7936 calculate D2E/DX2 analytically ! ! D75 D(7,8,17,16) 35.072 calculate D2E/DX2 analytically ! ! D76 D(3,9,22,19) -111.4809 calculate D2E/DX2 analytically ! ! D77 D(7,9,22,19) 4.449 calculate D2E/DX2 analytically ! ! D78 D(10,9,22,19) 165.307 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) -1.8668 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 123.4976 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -121.4364 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -127.4264 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) -2.062 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 113.004 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 117.4647 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -117.1709 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) -2.1049 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 30.2383 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -96.5342 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 145.9535 calculate D2E/DX2 analytically ! ! D91 D(20,19,21,7) -111.7534 calculate D2E/DX2 analytically ! ! D92 D(22,19,21,7) 5.0451 calculate D2E/DX2 analytically ! ! D93 D(23,19,21,7) 121.1664 calculate D2E/DX2 analytically ! ! D94 D(20,19,22,9) 110.8874 calculate D2E/DX2 analytically ! ! D95 D(21,19,22,9) -5.779 calculate D2E/DX2 analytically ! ! D96 D(23,19,22,9) -121.9156 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566889 0.763569 1.365377 2 6 0 -1.045653 1.358352 0.240005 3 6 0 -0.923529 -1.383286 0.331526 4 6 0 -0.509825 -0.674087 1.419419 5 1 0 -0.060972 1.331664 2.141334 6 1 0 0.033117 -1.142751 2.234951 7 6 0 0.594939 0.672752 -0.968676 8 1 0 0.152204 1.403695 -1.611320 9 6 0 0.602250 -0.695637 -0.905259 10 1 0 0.210692 -1.478306 -1.523486 11 1 0 -0.735748 -2.455264 0.259339 12 1 0 -0.927828 2.429165 0.077528 13 6 0 -2.001135 -0.857447 -0.584659 14 1 0 -1.906213 -1.284033 -1.600585 15 1 0 -2.972556 -1.236733 -0.198130 16 6 0 -2.052015 0.681777 -0.654178 17 1 0 -1.945228 1.022125 -1.701417 18 1 0 -3.060368 1.027388 -0.336809 19 6 0 2.366490 0.061761 0.362601 20 1 0 2.222868 0.102470 1.450075 21 8 0 1.678665 1.195862 -0.236667 22 8 0 1.713543 -1.132314 -0.149237 23 1 0 3.404699 0.063530 0.008219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359943 0.000000 3 C 2.409362 2.745882 0.000000 4 C 1.439803 2.410174 1.362947 0.000000 5 H 1.086643 2.141346 3.374961 2.178455 0.000000 6 H 2.179500 3.376251 2.143841 1.086059 2.477972 7 C 2.608811 2.150000 2.867675 2.955922 3.246005 8 H 3.128511 2.205521 3.563582 3.733743 3.759394 9 C 2.941421 2.871600 2.080985 2.577073 3.719078 10 H 3.738471 3.568604 2.176363 3.134741 4.626083 11 H 3.407744 3.826236 1.090692 2.137620 4.282295 12 H 2.136128 1.089459 3.820905 3.406695 2.493039 13 C 2.913313 2.550055 1.509018 2.504786 3.998434 14 H 3.844918 3.333247 2.169924 3.382655 4.924301 15 H 3.497570 3.261807 2.121444 2.999680 4.532888 16 C 2.508165 1.506679 2.551388 2.918308 3.493064 17 H 3.372224 2.165965 3.311001 3.831075 4.291034 18 H 3.030590 2.121633 3.290000 3.533359 3.902583 19 C 3.178491 3.652246 3.593515 3.151432 3.266362 20 H 2.868270 3.704692 3.654919 2.841055 2.684154 21 O 2.792120 2.770474 3.707595 3.320966 2.949520 22 O 3.329985 3.737391 2.692261 2.759351 3.803526 23 H 4.255049 4.640681 4.575080 4.225998 4.262537 6 7 8 9 10 6 H 0.000000 7 C 3.724905 0.000000 8 H 4.614365 1.069244 0.000000 9 C 3.222537 1.369877 2.260146 0.000000 10 H 3.777563 2.254442 2.883932 1.071491 0.000000 11 H 2.493369 3.614309 4.379428 2.498562 2.242467 12 H 4.282111 2.549186 2.251725 3.615439 4.373535 13 C 3.488521 3.037857 3.286893 2.628037 2.481742 14 H 4.300267 3.237912 3.385421 2.668722 2.127198 15 H 3.868176 4.119089 4.328174 3.684027 3.456587 16 C 4.002967 2.665587 2.509157 3.000906 3.246768 17 H 4.908720 2.666725 2.133761 3.173991 3.306328 18 H 4.570897 3.726432 3.476579 4.087386 4.287953 19 C 3.225085 2.298696 3.255797 2.300796 3.252168 20 H 2.638487 2.970813 3.918287 2.968329 3.922980 21 O 3.779660 1.408525 2.064691 2.276720 3.310894 22 O 2.916898 2.276185 3.317651 1.413233 2.065631 23 H 4.216754 3.036483 3.872683 3.043764 3.863296 11 12 13 14 15 11 H 0.000000 12 H 4.891584 0.000000 13 C 2.206027 3.520270 0.000000 14 H 2.490198 4.190601 1.105935 0.000000 15 H 2.587935 4.206627 1.112170 1.762443 0.000000 16 C 3.522513 2.202852 1.541633 2.186631 2.176248 17 H 4.171288 2.485862 2.187022 2.308691 2.901330 18 H 4.229434 2.585417 2.176237 2.876086 2.270063 19 C 3.996243 4.066743 4.562718 4.890936 5.523216 20 H 4.088186 4.150215 4.785790 5.317728 5.612707 21 O 4.405239 2.900614 4.228251 4.567439 5.249082 22 O 2.813567 4.439865 3.750197 3.902828 4.687517 23 H 4.852905 4.936783 5.515682 5.710513 6.511731 16 17 18 19 20 16 C 0.000000 17 H 1.106323 0.000000 18 H 1.112181 1.762305 0.000000 19 C 4.576183 4.875796 5.556294 0.000000 20 H 4.799802 5.305723 5.653407 1.097672 0.000000 21 O 3.789007 3.912579 4.743084 1.455476 2.082489 22 O 4.210145 4.520783 5.243064 1.454006 2.083723 23 H 5.531431 5.697673 6.545621 1.097027 1.864722 21 22 23 21 O 0.000000 22 O 2.330078 0.000000 23 H 2.078783 2.077220 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485251 0.733299 1.418163 2 6 0 -1.003361 1.375052 0.336886 3 6 0 -0.943739 -1.370182 0.336413 4 6 0 -0.460658 -0.706281 1.424298 5 1 0 0.071356 1.264231 2.185687 6 1 0 0.109592 -1.213420 2.197052 7 6 0 0.559553 0.691832 -0.971934 8 1 0 0.104127 1.453149 -1.568814 9 6 0 0.536607 -0.677706 -0.951823 10 1 0 0.096610 -1.430769 -1.574231 11 1 0 -0.785834 -2.443254 0.221550 12 1 0 -0.867509 2.447611 0.202410 13 6 0 -2.051351 -0.790460 -0.508721 14 1 0 -2.016186 -1.185899 -1.540944 15 1 0 -3.011848 -1.159854 -0.086921 16 6 0 -2.068046 0.750969 -0.527432 17 1 0 -2.003876 1.122606 -1.567489 18 1 0 -3.051121 1.108988 -0.150163 19 6 0 2.378131 -0.002264 0.250771 20 1 0 2.288408 0.006389 1.344736 21 8 0 1.689893 1.166072 -0.278125 22 8 0 1.672267 -1.163905 -0.265445 23 1 0 3.397682 -0.012656 -0.154042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9794016 1.1364572 1.0275879 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.6356976370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.158785710460E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=9.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.61D-04 Max=2.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.16D-05 Max=4.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.25D-06 Max=7.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.90D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.29D-07 Max=6.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.40D-08 Max=9.47D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17142 -1.09456 -1.05814 -0.96625 -0.95788 Alpha occ. eigenvalues -- -0.95422 -0.87050 -0.80384 -0.79296 -0.76622 Alpha occ. eigenvalues -- -0.66333 -0.63337 -0.62479 -0.60170 -0.58285 Alpha occ. eigenvalues -- -0.56823 -0.55386 -0.53253 -0.50921 -0.49763 Alpha occ. eigenvalues -- -0.49191 -0.48338 -0.46718 -0.46499 -0.44302 Alpha occ. eigenvalues -- -0.43214 -0.42321 -0.38588 -0.31444 -0.29881 Alpha virt. eigenvalues -- 0.01852 0.02801 0.06148 0.08377 0.09020 Alpha virt. eigenvalues -- 0.11219 0.14186 0.14648 0.16349 0.17000 Alpha virt. eigenvalues -- 0.17253 0.18141 0.18495 0.18731 0.19233 Alpha virt. eigenvalues -- 0.20429 0.20726 0.20922 0.21129 0.21672 Alpha virt. eigenvalues -- 0.21992 0.22521 0.22995 0.23374 0.24076 Alpha virt. eigenvalues -- 0.24140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.108980 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096834 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.176965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856148 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855608 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.004662 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.816720 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.996998 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865309 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.267303 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870427 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856882 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.263895 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870515 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857232 19 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.784297 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873918 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.422653 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.430127 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873647 Mulliken charges: 1 1 C -0.167718 2 C -0.108980 3 C -0.096834 4 C -0.176965 5 H 0.143852 6 H 0.144392 7 C -0.004662 8 H 0.183280 9 C 0.003002 10 H 0.181999 11 H 0.134839 12 H 0.134691 13 C -0.267303 14 H 0.129573 15 H 0.143118 16 C -0.263895 17 H 0.129485 18 H 0.142768 19 C 0.215703 20 H 0.126082 21 O -0.422653 22 O -0.430127 23 H 0.126353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023867 2 C 0.025711 3 C 0.038005 4 C -0.032573 7 C 0.178619 9 C 0.185001 13 C 0.005388 16 C 0.008358 19 C 0.468138 21 O -0.422653 22 O -0.430127 APT charges: 1 1 C -0.167718 2 C -0.108980 3 C -0.096834 4 C -0.176965 5 H 0.143852 6 H 0.144392 7 C -0.004662 8 H 0.183280 9 C 0.003002 10 H 0.181999 11 H 0.134839 12 H 0.134691 13 C -0.267303 14 H 0.129573 15 H 0.143118 16 C -0.263895 17 H 0.129485 18 H 0.142768 19 C 0.215703 20 H 0.126082 21 O -0.422653 22 O -0.430127 23 H 0.126353 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023867 2 C 0.025711 3 C 0.038005 4 C -0.032573 7 C 0.178619 9 C 0.185001 13 C 0.005388 16 C 0.008358 19 C 0.468138 21 O -0.422653 22 O -0.430127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2421 Y= -0.0114 Z= -0.7639 Tot= 1.4582 N-N= 3.856356976370D+02 E-N=-6.948143946611D+02 KE=-3.763683105171D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.696 0.258 81.102 7.093 -1.020 63.944 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328120 -0.014956868 0.015960594 2 6 -0.012416271 0.007472427 -0.000434921 3 6 -0.014705916 -0.007552430 0.002151875 4 6 -0.000850722 0.016294835 0.014791835 5 1 -0.000650245 0.000113887 0.000325419 6 1 -0.000603733 -0.000143500 0.000317807 7 6 0.010787457 0.010151482 -0.009527446 8 1 0.005066875 0.000305634 -0.006849070 9 6 0.014857295 -0.011298501 -0.012284440 10 1 0.005456742 -0.000421059 -0.007541738 11 1 -0.001071522 -0.001262603 0.001166062 12 1 -0.001589850 0.001532163 0.001390530 13 6 -0.007604167 -0.000436354 0.001605909 14 1 -0.000458855 -0.000220311 -0.000200218 15 1 -0.000450703 0.000233589 -0.000295309 16 6 -0.007069821 -0.000048488 0.001310947 17 1 -0.000557719 0.000118337 -0.000241526 18 1 -0.000370798 -0.000282056 -0.000247711 19 6 0.000947791 -0.000175186 -0.000414489 20 1 0.000371164 0.000018425 -0.000045885 21 8 0.004770575 0.000208502 -0.000351243 22 8 0.005850430 0.000344295 -0.000459779 23 1 -0.000036127 0.000003780 -0.000127203 ------------------------------------------------------------------- Cartesian Forces: Max 0.016294835 RMS 0.006144409 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019136091 RMS 0.003404840 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00381 0.00540 0.00680 0.00921 Eigenvalues --- 0.00946 0.01255 0.01270 0.01570 0.01635 Eigenvalues --- 0.01771 0.01902 0.02225 0.02364 0.02645 Eigenvalues --- 0.02716 0.02911 0.03219 0.03618 0.04178 Eigenvalues --- 0.04809 0.04913 0.05206 0.05225 0.05612 Eigenvalues --- 0.05754 0.06582 0.06787 0.07165 0.07550 Eigenvalues --- 0.08534 0.08932 0.09995 0.10057 0.10425 Eigenvalues --- 0.10791 0.12666 0.19476 0.20914 0.22056 Eigenvalues --- 0.22593 0.23539 0.24027 0.24830 0.25113 Eigenvalues --- 0.25153 0.26196 0.26649 0.26910 0.27630 Eigenvalues --- 0.28126 0.29699 0.30757 0.32476 0.32679 Eigenvalues --- 0.34310 0.35901 0.42354 0.54486 0.55633 Eigenvalues --- 0.609501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D87 D86 D84 D83 D81 1 0.21121 0.20916 0.20656 0.20450 0.19552 D80 D85 D82 D75 D79 1 0.19346 0.19337 0.18872 -0.17817 0.17768 RFO step: Lambda0=1.150011439D-03 Lambda=-9.67128416D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.08052681 RMS(Int)= 0.01523600 Iteration 2 RMS(Cart)= 0.01284927 RMS(Int)= 0.00247755 Iteration 3 RMS(Cart)= 0.00023115 RMS(Int)= 0.00246799 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00246799 Iteration 1 RMS(Cart)= 0.00008323 RMS(Int)= 0.00004456 Iteration 2 RMS(Cart)= 0.00003077 RMS(Int)= 0.00004943 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00005424 Iteration 4 RMS(Cart)= 0.00000620 RMS(Int)= 0.00005708 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00005872 Iteration 6 RMS(Cart)= 0.00000196 RMS(Int)= 0.00005967 Iteration 7 RMS(Cart)= 0.00000116 RMS(Int)= 0.00006022 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00006056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56992 0.01484 0.00000 0.01025 0.01059 2.58050 R2 2.72083 -0.00937 0.00000 -0.01523 -0.01403 2.70680 R3 2.05346 -0.00001 0.00000 0.00071 0.00071 2.05416 R4 4.06291 0.01631 0.00000 0.00000 0.00001 4.06292 R5 4.16783 0.01018 0.00000 0.00585 0.00488 4.17271 R6 2.05878 0.00113 0.00000 0.00144 0.00144 2.06022 R7 2.84721 0.00272 0.00000 0.00422 0.00058 2.84779 R8 2.57560 0.01605 0.00000 0.01219 0.01300 2.58860 R9 3.93249 0.01914 0.00000 0.00000 0.00000 3.93249 R10 4.11273 0.01333 0.00000 0.05954 0.05973 4.17246 R11 2.06111 0.00098 0.00000 -0.00119 -0.00119 2.05992 R12 2.85163 0.00541 0.00000 -0.00031 0.00062 2.85225 R13 2.05235 0.00000 0.00000 -0.00082 -0.00082 2.05153 R14 2.02058 0.00020 0.00000 0.00300 0.00055 2.02113 R15 2.58869 0.01149 0.00000 0.01260 0.01019 2.59888 R16 2.66173 0.00362 0.00000 -0.00163 -0.00186 2.65987 R17 4.03222 0.00416 0.00000 -0.19424 -0.19120 3.84102 R18 2.02482 -0.00184 0.00000 -0.00144 -0.00177 2.02305 R19 2.67062 0.00423 0.00000 0.00312 0.00296 2.67359 R20 2.08991 0.00023 0.00000 -0.00324 -0.00324 2.08667 R21 2.10170 0.00021 0.00000 0.00256 0.00256 2.10425 R22 2.91326 0.00144 0.00000 -0.00048 0.00033 2.91359 R23 2.09065 0.00073 0.00000 0.00578 0.00912 2.09977 R24 2.10172 0.00018 0.00000 -0.00470 -0.00470 2.09702 R25 2.07430 -0.00009 0.00000 0.00003 0.00003 2.07433 R26 2.75045 0.00099 0.00000 0.00014 0.00058 2.75103 R27 2.74767 0.00087 0.00000 -0.00211 -0.00164 2.74604 R28 2.07308 0.00001 0.00000 0.00024 0.00024 2.07332 A1 2.07341 -0.00038 0.00000 0.00191 -0.00090 2.07252 A2 2.12489 0.00025 0.00000 -0.00648 -0.00494 2.11995 A3 2.06777 0.00015 0.00000 0.00435 0.00570 2.07347 A4 1.62794 0.00366 0.00000 0.00758 0.00960 1.63753 A5 2.10878 0.00244 0.00000 -0.00146 -0.00099 2.10779 A6 2.11205 0.00019 0.00000 -0.01022 -0.01015 2.10190 A7 2.12923 -0.00101 0.00000 0.01909 0.01980 2.14904 A8 1.71839 -0.00117 0.00000 0.02144 0.02235 1.74074 A9 1.60364 0.00019 0.00000 -0.02705 -0.03077 1.57287 A10 1.36522 0.00039 0.00000 -0.00325 -0.00051 1.36471 A11 1.44429 0.00002 0.00000 0.00136 -0.00300 1.44129 A12 2.00986 0.00003 0.00000 -0.00920 -0.00971 2.00015 A13 1.65077 0.00339 0.00000 0.02006 0.02260 1.67337 A14 2.14702 0.00094 0.00000 0.02347 0.02378 2.17081 A15 2.10829 0.00012 0.00000 0.00341 0.00348 2.11176 A16 2.11771 -0.00192 0.00000 -0.02734 -0.03001 2.08770 A17 1.73068 -0.00146 0.00000 -0.01891 -0.01894 1.71174 A18 1.61841 0.00097 0.00000 0.03899 0.03570 1.65411 A19 1.38060 -0.00012 0.00000 0.01311 0.01321 1.39381 A20 1.44031 0.00258 0.00000 0.00909 0.00847 1.44878 A21 2.01003 0.00078 0.00000 0.01036 0.01244 2.02247 A22 2.06869 0.00064 0.00000 -0.00669 -0.00906 2.05963 A23 2.07018 -0.00026 0.00000 0.00725 0.00863 2.07881 A24 2.12536 -0.00039 0.00000 -0.00040 0.00057 2.12593 A25 1.87191 -0.00053 0.00000 -0.01964 -0.02161 1.85030 A26 1.74824 0.00475 0.00000 0.04725 0.04959 1.79783 A27 2.36442 -0.00016 0.00000 0.00103 -0.00262 2.36180 A28 1.95741 0.00188 0.00000 -0.00537 -0.00269 1.95472 A29 1.92071 -0.00193 0.00000 -0.00228 -0.00145 1.91927 A30 1.04477 -0.00183 0.00000 0.02401 0.02124 1.06601 A31 1.88614 0.00260 0.00000 -0.09726 -0.10520 1.78094 A32 1.93230 -0.00399 0.00000 0.01120 0.00812 1.94043 A33 1.72795 0.00699 0.00000 -0.02030 -0.01716 1.71079 A34 2.34759 0.00209 0.00000 -0.01136 -0.01109 2.33649 A35 1.91518 -0.00209 0.00000 -0.00366 -0.00338 1.91180 A36 1.95014 0.00011 0.00000 0.00367 0.00282 1.95296 A37 1.94123 -0.00012 0.00000 0.00702 0.00932 1.95055 A38 1.86909 0.00098 0.00000 -0.01163 -0.00832 1.86077 A39 1.98108 -0.00068 0.00000 -0.00179 -0.01117 1.96990 A40 1.83660 -0.00031 0.00000 0.00565 0.00411 1.84070 A41 1.92467 0.00059 0.00000 0.00409 0.00805 1.93272 A42 1.90429 -0.00045 0.00000 -0.00352 -0.00175 1.90254 A43 1.98181 0.00120 0.00000 -0.00865 -0.01710 1.96471 A44 1.93817 -0.00157 0.00000 -0.00873 -0.01356 1.92461 A45 1.87201 -0.00003 0.00000 0.01942 0.02423 1.89625 A46 1.92480 0.00050 0.00000 -0.00898 0.00059 1.92539 A47 1.90426 -0.00075 0.00000 0.00982 0.01071 1.91497 A48 1.83592 0.00059 0.00000 -0.00094 -0.00286 1.83307 A49 1.68094 0.00308 0.00000 0.10280 0.09523 1.77617 A50 1.89355 -0.00042 0.00000 -0.00240 -0.00261 1.89094 A51 1.89700 -0.00038 0.00000 0.00360 0.00351 1.90051 A52 2.03064 -0.00009 0.00000 0.00016 0.00016 2.03079 A53 1.85745 0.00158 0.00000 0.00049 0.00059 1.85804 A54 1.88912 -0.00025 0.00000 0.00049 0.00065 1.88978 A55 1.88872 -0.00025 0.00000 -0.00230 -0.00225 1.88647 A56 1.86314 0.00131 0.00000 0.00270 0.00174 1.86488 A57 1.86261 0.00119 0.00000 0.00097 0.00023 1.86283 D1 -1.15291 -0.00038 0.00000 0.01433 0.01475 -1.13816 D2 -1.27922 0.00090 0.00000 -0.02576 -0.02344 -1.30266 D3 -2.93145 -0.00133 0.00000 -0.01386 -0.01559 -2.94704 D4 0.49248 0.00205 0.00000 -0.01092 -0.01372 0.47876 D5 1.78786 -0.00026 0.00000 0.01358 0.01462 1.80248 D6 1.66155 0.00102 0.00000 -0.02651 -0.02357 1.63798 D7 0.00932 -0.00121 0.00000 -0.01461 -0.01572 -0.00640 D8 -2.84994 0.00217 0.00000 -0.01167 -0.01385 -2.86378 D9 0.01394 0.00041 0.00000 -0.04589 -0.04477 -0.03083 D10 2.95135 0.00035 0.00000 -0.04505 -0.04394 2.90741 D11 -2.93346 0.00028 0.00000 -0.04392 -0.04343 -2.97689 D12 0.00396 0.00021 0.00000 -0.04307 -0.04260 -0.03864 D13 1.02613 -0.00136 0.00000 0.07262 0.07354 1.09968 D14 -0.97854 -0.00108 0.00000 0.06174 0.06192 -0.91662 D15 -3.12738 -0.00058 0.00000 0.06720 0.06916 -3.05823 D16 1.15113 -0.00030 0.00000 0.05632 0.05753 1.20866 D17 -1.10668 -0.00063 0.00000 0.05527 0.05570 -1.05098 D18 -3.11135 -0.00036 0.00000 0.04439 0.04407 -3.06727 D19 2.42515 -0.00043 0.00000 -0.06348 -0.06925 2.35590 D20 -1.77693 0.00024 0.00000 -0.07740 -0.08148 -1.85842 D21 0.27666 0.00017 0.00000 -0.08668 -0.09067 0.18599 D22 -0.45804 -0.00217 0.00000 0.16389 0.16471 -0.29333 D23 -2.63890 -0.00250 0.00000 0.18960 0.18719 -2.45172 D24 1.64712 -0.00238 0.00000 0.18427 0.18413 1.83125 D25 1.20077 0.00220 0.00000 0.15750 0.15777 1.35854 D26 -0.98009 0.00186 0.00000 0.18320 0.18025 -0.79984 D27 -2.97725 0.00198 0.00000 0.17787 0.17719 -2.80006 D28 1.67088 0.00055 0.00000 0.16762 0.16639 1.83727 D29 -0.50998 0.00021 0.00000 0.19333 0.18887 -0.32112 D30 -2.50714 0.00033 0.00000 0.18800 0.18581 -2.32133 D31 2.95051 0.00099 0.00000 0.16716 0.16690 3.11741 D32 0.76965 0.00066 0.00000 0.19287 0.18937 0.95902 D33 -1.22751 0.00077 0.00000 0.18754 0.18632 -1.04120 D34 1.14548 0.00044 0.00000 0.00613 0.00506 1.15054 D35 -1.78517 0.00048 0.00000 0.00436 0.00326 -1.78190 D36 1.25621 0.00031 0.00000 -0.03935 -0.03996 1.21625 D37 -1.67444 0.00035 0.00000 -0.04112 -0.04176 -1.71620 D38 2.95216 0.00088 0.00000 -0.00283 -0.00225 2.94991 D39 0.02151 0.00092 0.00000 -0.00460 -0.00405 0.01746 D40 -0.53021 -0.00254 0.00000 -0.04837 -0.04541 -0.57562 D41 2.82233 -0.00249 0.00000 -0.05014 -0.04721 2.77512 D42 -0.99272 0.00069 0.00000 0.08124 0.08054 -0.91218 D43 1.01744 0.00037 0.00000 0.07108 0.07108 1.08853 D44 -3.12588 0.00004 0.00000 0.07660 0.07546 -3.05042 D45 -1.11571 -0.00028 0.00000 0.06644 0.06600 -1.04971 D46 1.13212 -0.00077 0.00000 0.06060 0.05834 1.19046 D47 -3.14090 -0.00109 0.00000 0.05044 0.04889 -3.09201 D48 2.69940 0.00234 0.00000 0.20939 0.20748 2.90687 D49 -1.58590 0.00247 0.00000 0.21313 0.21239 -1.37351 D50 0.51683 0.00216 0.00000 0.19966 0.19796 0.71479 D51 1.00564 -0.00202 0.00000 0.16499 0.16401 1.16965 D52 3.00353 -0.00189 0.00000 0.16873 0.16893 -3.11073 D53 -1.17693 -0.00220 0.00000 0.15526 0.15450 -1.02243 D54 0.53001 0.00003 0.00000 0.18239 0.18160 0.71161 D55 2.52790 0.00016 0.00000 0.18613 0.18652 2.71442 D56 -1.65256 -0.00014 0.00000 0.17266 0.17209 -1.48047 D57 -0.76498 -0.00098 0.00000 0.16549 0.16534 -0.59964 D58 1.23291 -0.00085 0.00000 0.16924 0.17025 1.40316 D59 -2.94754 -0.00116 0.00000 0.15577 0.15582 -2.79172 D60 0.94125 -0.00143 0.00000 -0.12034 -0.11630 0.82495 D61 -2.54360 -0.00254 0.00000 -0.14828 -0.14319 -2.68679 D62 -0.01878 0.00094 0.00000 -0.09605 -0.09514 -0.11393 D63 1.67455 -0.00432 0.00000 -0.04331 -0.04517 1.62938 D64 -1.90833 -0.00423 0.00000 -0.07580 -0.07718 -1.98551 D65 -1.61253 0.00474 0.00000 -0.08004 -0.07588 -1.68841 D66 0.08081 -0.00052 0.00000 -0.02731 -0.02591 0.05490 D67 2.78111 -0.00043 0.00000 -0.05980 -0.05792 2.72319 D68 1.86730 0.00531 0.00000 -0.05207 -0.04920 1.81809 D69 -2.72255 0.00005 0.00000 0.00067 0.00077 -2.72178 D70 -0.02225 0.00014 0.00000 -0.03182 -0.03124 -0.05349 D71 1.92481 0.00127 0.00000 0.01885 0.01804 1.94285 D72 -2.93013 0.00096 0.00000 0.03920 0.03923 -2.89090 D73 -0.04249 0.00029 0.00000 0.01940 0.01914 -0.02335 D74 -0.38037 -0.00062 0.00000 0.11796 0.12352 -0.25685 D75 0.61212 0.00075 0.00000 0.22053 0.22000 0.83213 D76 -1.94571 0.00139 0.00000 0.02929 0.03039 -1.91532 D77 0.07765 -0.00048 0.00000 0.03088 0.03024 0.10789 D78 2.88515 0.00029 0.00000 0.00262 0.00232 2.88747 D79 -0.03258 -0.00025 0.00000 -0.23939 -0.23821 -0.27079 D80 2.15544 -0.00103 0.00000 -0.26476 -0.26828 1.88716 D81 -2.11946 -0.00047 0.00000 -0.26528 -0.26525 -2.38471 D82 -2.22401 -0.00005 0.00000 -0.25063 -0.24845 -2.47246 D83 -0.03599 -0.00083 0.00000 -0.27601 -0.27852 -0.31451 D84 1.97229 -0.00027 0.00000 -0.27652 -0.27549 1.69681 D85 2.05015 0.00024 0.00000 -0.25769 -0.25690 1.79325 D86 -2.04502 -0.00054 0.00000 -0.28306 -0.28697 -2.33199 D87 -0.03674 0.00003 0.00000 -0.28358 -0.28393 -0.32067 D88 0.52776 0.00080 0.00000 -0.16585 -0.17306 0.35470 D89 -1.68484 0.00003 0.00000 -0.14121 -0.14148 -1.82632 D90 2.54737 0.00033 0.00000 -0.14777 -0.15279 2.39458 D91 -1.95047 -0.00060 0.00000 -0.00318 -0.00317 -1.95364 D92 0.08805 -0.00042 0.00000 0.00008 -0.00008 0.08798 D93 2.11475 -0.00004 0.00000 -0.00210 -0.00207 2.11268 D94 1.93535 0.00061 0.00000 -0.01919 -0.01901 1.91634 D95 -0.10086 0.00045 0.00000 -0.01843 -0.01802 -0.11889 D96 -2.12783 0.00007 0.00000 -0.01813 -0.01798 -2.14581 Item Value Threshold Converged? Maximum Force 0.014896 0.000450 NO RMS Force 0.002513 0.000300 NO Maximum Displacement 0.482408 0.001800 NO RMS Displacement 0.087990 0.001200 NO Predicted change in Energy=-1.068669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621071 0.758732 1.388203 2 6 0 -1.087940 1.345091 0.246745 3 6 0 -0.887203 -1.379056 0.325203 4 6 0 -0.495481 -0.667566 1.428273 5 1 0 -0.174395 1.346402 2.186157 6 1 0 0.072166 -1.125333 2.232516 7 6 0 0.606551 0.738572 -0.929413 8 1 0 0.193664 1.510611 -1.543735 9 6 0 0.587085 -0.636502 -0.941911 10 1 0 0.177453 -1.366680 -1.609090 11 1 0 -0.652501 -2.439154 0.228532 12 1 0 -1.025950 2.425654 0.115883 13 6 0 -2.037709 -0.879788 -0.514550 14 1 0 -2.093254 -1.403111 -1.485297 15 1 0 -2.970636 -1.157466 0.026261 16 6 0 -2.011551 0.648205 -0.718809 17 1 0 -1.729995 0.892757 -1.765505 18 1 0 -3.034001 1.060470 -0.592089 19 6 0 2.380674 0.017315 0.343639 20 1 0 2.245524 -0.012720 1.432560 21 8 0 1.699570 1.196887 -0.170180 22 8 0 1.714253 -1.132011 -0.245045 23 1 0 3.416254 0.032942 -0.018398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365544 0.000000 3 C 2.402276 2.732659 0.000000 4 C 1.432377 2.407863 1.369827 0.000000 5 H 1.087017 2.143802 3.376294 2.175673 0.000000 6 H 2.177876 3.375223 2.150024 1.085625 2.484435 7 C 2.622748 2.150003 2.879185 2.958104 3.268962 8 H 3.134546 2.208104 3.607128 3.748627 3.751603 9 C 2.972499 2.854001 2.080983 2.605894 3.781080 10 H 3.760158 3.521228 2.207971 3.188600 4.678516 11 H 3.401808 3.809258 1.090063 2.145357 4.288510 12 H 2.135733 1.090222 3.812989 3.401731 2.485149 13 C 2.883068 2.536083 1.509344 2.489592 3.965058 14 H 3.885601 3.400477 2.175558 3.403351 4.972064 15 H 3.323726 3.139419 2.116403 2.886526 4.330528 16 C 2.526886 1.506984 2.542422 2.939334 3.507342 17 H 3.345676 2.160090 3.200389 3.762824 4.270985 18 H 3.136053 2.138177 3.376604 3.675874 3.997218 19 C 3.263631 3.715328 3.553760 3.149247 3.419024 20 H 2.968918 3.789696 3.592644 2.818147 2.875958 21 O 2.829472 2.822411 3.684057 3.293855 3.014369 22 O 3.419963 3.772291 2.674656 2.810449 3.952248 23 H 4.336507 4.698915 4.542196 4.229094 4.413389 6 7 8 9 10 6 H 0.000000 7 C 3.709111 0.000000 8 H 4.606846 1.069538 0.000000 9 C 3.252857 1.375268 2.264302 0.000000 10 H 3.850620 2.253479 2.878078 1.070555 0.000000 11 H 2.503442 3.608876 4.411073 2.481142 2.283830 12 H 4.277324 2.569815 2.253685 3.619062 4.336532 13 C 3.472498 3.127828 3.428156 2.670462 2.518337 14 H 4.311420 3.490667 3.704482 2.840278 2.274371 15 H 3.758621 4.159872 4.426773 3.723726 3.553675 16 C 4.024628 2.628113 2.507433 2.907432 3.105496 17 H 4.827488 2.486417 2.032582 2.895825 2.961060 18 H 4.733328 3.670289 3.395008 4.014268 4.151961 19 C 3.194168 2.299649 3.251941 2.301538 3.253118 20 H 2.569304 2.971463 3.922881 2.962708 3.919409 21 O 3.716731 1.407543 2.062238 2.279145 3.310465 22 O 2.972339 2.279133 3.313946 1.414800 2.068199 23 H 4.194180 3.036823 3.859435 3.050447 3.870281 11 12 13 14 15 11 H 0.000000 12 H 4.880421 0.000000 13 C 2.214180 3.513837 0.000000 14 H 2.467055 4.285133 1.104220 0.000000 15 H 2.656574 4.077817 1.113524 1.764922 0.000000 16 C 3.503749 2.197145 1.541807 2.191365 2.176102 17 H 4.029740 2.526871 2.191230 2.341257 2.992161 18 H 4.311882 2.529273 2.182478 2.784252 2.303392 19 C 3.904823 4.178164 4.589487 5.037723 5.487928 20 H 3.966840 4.287406 4.784259 5.410368 5.522359 21 O 4.348793 3.003358 4.289338 4.782785 5.233773 22 O 2.744890 4.505105 3.770076 4.013581 4.692807 23 H 4.767285 5.047403 5.552023 5.879517 6.497033 16 17 18 19 20 16 C 0.000000 17 H 1.111149 0.000000 18 H 1.109695 1.762232 0.000000 19 C 4.562725 4.702391 5.593072 0.000000 20 H 4.815382 5.181917 5.755373 1.097687 0.000000 21 O 3.791367 3.794663 4.754293 1.455782 2.080863 22 O 4.156350 4.274849 5.241501 1.453140 2.085526 23 H 5.507286 5.502322 6.556731 1.097152 1.864933 21 22 23 21 O 0.000000 22 O 2.330147 0.000000 23 H 2.079618 2.074920 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555475 0.753898 1.424574 2 6 0 -1.048782 1.367806 0.309014 3 6 0 -0.912431 -1.361237 0.343039 4 6 0 -0.463652 -0.675443 1.440632 5 1 0 -0.065885 1.319015 2.213592 6 1 0 0.121295 -1.158356 2.217300 7 6 0 0.586591 0.737729 -0.936407 8 1 0 0.170864 1.528309 -1.524679 9 6 0 0.532855 -0.636151 -0.966880 10 1 0 0.081500 -1.346507 -1.628514 11 1 0 -0.707539 -2.425172 0.223451 12 1 0 -0.964997 2.448344 0.190679 13 6 0 -2.079943 -0.822281 -0.447254 14 1 0 -2.183447 -1.330000 -1.422349 15 1 0 -2.999235 -1.085202 0.123456 16 6 0 -2.023603 0.707436 -0.631537 17 1 0 -1.774183 0.960265 -1.684399 18 1 0 -3.030341 1.142340 -0.461951 19 6 0 2.387343 -0.044430 0.261052 20 1 0 2.290996 -0.086968 1.353675 21 8 0 1.717320 1.158529 -0.211453 22 8 0 1.671972 -1.168718 -0.318463 23 1 0 3.409212 -0.048520 -0.138333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9753230 1.1260211 1.0238801 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.1497700745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003254 0.005391 -0.000901 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.633030596816E-03 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0000 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 -0.000116836 -0.011549555 0.011926686 2 6 -0.010068425 0.007791534 0.001350953 3 6 -0.011242059 -0.006133383 0.003018114 4 6 -0.000488208 0.011798331 0.010842945 5 1 -0.000686089 0.000049076 0.000153518 6 1 -0.000626162 -0.000104739 0.000223768 7 6 0.010611982 0.008639366 -0.006316671 8 1 0.005100531 0.000923615 -0.006306823 9 6 0.011980687 -0.009642377 -0.009745499 10 1 0.004282999 -0.000254169 -0.006793593 11 1 -0.001073812 -0.001005301 0.001125553 12 1 -0.000945647 0.001143770 0.001086128 13 6 -0.006070311 0.000134226 0.001019666 14 1 0.000213039 0.000281669 -0.000292088 15 1 -0.000506330 0.000102808 -0.000807198 16 6 -0.006596169 -0.001506647 -0.000198541 17 1 -0.002757553 -0.000285123 0.000444225 18 1 -0.000276214 -0.000663519 0.000618527 19 6 0.000770010 -0.000174652 -0.000306283 20 1 0.000255104 -0.000027895 -0.000046561 21 8 0.003708185 0.000031708 -0.000509133 22 8 0.004566748 0.000420011 -0.000427496 23 1 -0.000035470 0.000031245 -0.000060197 ------------------------------------------------------------------- Cartesian Forces: Max 0.011980687 RMS 0.004959164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015323867 RMS 0.002745554 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00132 0.00382 0.00540 0.00681 0.00920 Eigenvalues --- 0.00945 0.01252 0.01272 0.01570 0.01637 Eigenvalues --- 0.01769 0.01899 0.02225 0.02359 0.02647 Eigenvalues --- 0.02711 0.02910 0.03201 0.03606 0.04183 Eigenvalues --- 0.04809 0.04906 0.05178 0.05223 0.05587 Eigenvalues --- 0.05750 0.06580 0.06757 0.07164 0.07549 Eigenvalues --- 0.08534 0.08931 0.09946 0.10054 0.10422 Eigenvalues --- 0.10774 0.12537 0.19429 0.20818 0.21970 Eigenvalues --- 0.22562 0.23507 0.24023 0.24819 0.25113 Eigenvalues --- 0.25153 0.26192 0.26641 0.26897 0.27629 Eigenvalues --- 0.28124 0.29675 0.30740 0.32374 0.32679 Eigenvalues --- 0.34290 0.35777 0.42342 0.54456 0.55558 Eigenvalues --- 0.609321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D86 D87 D83 D84 D85 1 0.21085 0.21081 0.20423 0.20420 0.19387 D80 D81 D75 D82 D79 1 0.19182 0.19179 -0.18804 0.18726 0.17485 RFO step: Lambda0=2.600569012D-03 Lambda=-7.11097399D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.08063850 RMS(Int)= 0.01114873 Iteration 2 RMS(Cart)= 0.00978309 RMS(Int)= 0.00190543 Iteration 3 RMS(Cart)= 0.00012199 RMS(Int)= 0.00190215 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00190215 Iteration 1 RMS(Cart)= 0.00017098 RMS(Int)= 0.00007590 Iteration 2 RMS(Cart)= 0.00005829 RMS(Int)= 0.00008398 Iteration 3 RMS(Cart)= 0.00002063 RMS(Int)= 0.00009030 Iteration 4 RMS(Cart)= 0.00000794 RMS(Int)= 0.00009314 Iteration 5 RMS(Cart)= 0.00000351 RMS(Int)= 0.00009441 Iteration 6 RMS(Cart)= 0.00000178 RMS(Int)= 0.00009501 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00009531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58050 0.01109 0.00000 0.02911 0.03009 2.61060 R2 2.70680 -0.00669 0.00000 -0.03601 -0.03466 2.67214 R3 2.05416 -0.00014 0.00000 0.00039 0.00039 2.05455 R4 4.06292 0.01376 0.00000 0.00000 -0.00001 4.06290 R5 4.17271 0.00868 0.00000 0.06684 0.06759 4.24030 R6 2.06022 0.00095 0.00000 -0.00020 -0.00020 2.06002 R7 2.84779 0.00349 0.00000 0.00874 0.00598 2.85377 R8 2.58860 0.01197 0.00000 0.03058 0.03082 2.61942 R9 3.93249 0.01532 0.00000 0.00000 0.00001 3.93250 R10 4.17246 0.01069 0.00000 0.14993 0.15020 4.32267 R11 2.05992 0.00065 0.00000 -0.00255 -0.00255 2.05737 R12 2.85225 0.00501 0.00000 0.00418 0.00396 2.85620 R13 2.05153 -0.00012 0.00000 -0.00145 -0.00145 2.05008 R14 2.02113 0.00093 0.00000 0.00508 0.00480 2.02593 R15 2.59888 0.00972 0.00000 0.03292 0.03107 2.62995 R16 2.65987 0.00265 0.00000 -0.00240 -0.00255 2.65732 R17 3.84102 0.00487 0.00000 0.01769 0.02109 3.86212 R18 2.02305 -0.00126 0.00000 -0.00014 -0.00015 2.02291 R19 2.67359 0.00323 0.00000 0.00340 0.00337 2.67695 R20 2.08667 0.00011 0.00000 -0.00426 -0.00426 2.08241 R21 2.10425 0.00001 0.00000 0.00184 0.00184 2.10610 R22 2.91359 0.00047 0.00000 -0.00452 -0.00392 2.90967 R23 2.09977 0.00014 0.00000 0.00414 0.00517 2.10493 R24 2.09702 0.00008 0.00000 -0.00526 -0.00526 2.09176 R25 2.07433 -0.00008 0.00000 -0.00002 -0.00002 2.07431 R26 2.75103 0.00092 0.00000 -0.00007 0.00014 2.75117 R27 2.74604 0.00073 0.00000 -0.00357 -0.00333 2.74271 R28 2.07332 -0.00001 0.00000 0.00052 0.00052 2.07384 A1 2.07252 -0.00015 0.00000 -0.00280 -0.00468 2.06783 A2 2.11995 0.00012 0.00000 -0.01149 -0.01033 2.10962 A3 2.07347 0.00006 0.00000 0.01376 0.01453 2.08800 A4 1.63753 0.00252 0.00000 0.02149 0.02360 1.66113 A5 2.10779 0.00183 0.00000 0.00800 0.00927 2.11706 A6 2.10190 0.00022 0.00000 -0.01111 -0.01166 2.09024 A7 2.14904 -0.00111 0.00000 0.00044 -0.00018 2.14885 A8 1.74074 -0.00083 0.00000 0.02410 0.02448 1.76522 A9 1.57287 0.00037 0.00000 -0.00130 -0.00484 1.56804 A10 1.36471 0.00049 0.00000 0.00745 0.00939 1.37410 A11 1.44129 0.00003 0.00000 0.02661 0.02278 1.46407 A12 2.00015 0.00028 0.00000 -0.00128 -0.00088 1.99927 A13 1.67337 0.00259 0.00000 0.03999 0.04348 1.71685 A14 2.17081 0.00076 0.00000 0.03154 0.03194 2.20275 A15 2.11176 0.00019 0.00000 0.00137 0.00118 2.11295 A16 2.08770 -0.00188 0.00000 -0.04560 -0.05008 2.03762 A17 1.71174 -0.00124 0.00000 -0.02314 -0.02362 1.68812 A18 1.65411 0.00107 0.00000 0.06021 0.05793 1.71204 A19 1.39381 -0.00024 0.00000 0.01551 0.01528 1.40909 A20 1.44878 0.00231 0.00000 0.03690 0.03767 1.48645 A21 2.02247 0.00075 0.00000 0.01543 0.01702 2.03949 A22 2.05963 0.00074 0.00000 -0.01335 -0.01604 2.04359 A23 2.07881 -0.00026 0.00000 0.01790 0.01948 2.09829 A24 2.12593 -0.00047 0.00000 -0.00430 -0.00323 2.12271 A25 1.85030 -0.00018 0.00000 -0.01985 -0.02180 1.82849 A26 1.79783 0.00368 0.00000 0.06386 0.06534 1.86317 A27 2.36180 -0.00058 0.00000 -0.01424 -0.01714 2.34465 A28 1.95472 0.00194 0.00000 -0.00270 -0.00334 1.95138 A29 1.91927 -0.00154 0.00000 -0.00611 -0.00535 1.91391 A30 1.06601 -0.00161 0.00000 -0.01184 -0.01447 1.05154 A31 1.78094 0.00217 0.00000 -0.13381 -0.13596 1.64499 A32 1.94043 -0.00333 0.00000 -0.00763 -0.01031 1.93012 A33 1.71079 0.00590 0.00000 0.00738 0.01001 1.72080 A34 2.33649 0.00148 0.00000 -0.03068 -0.03175 2.30474 A35 1.91180 -0.00171 0.00000 -0.00804 -0.00816 1.90364 A36 1.95296 0.00030 0.00000 0.00319 0.00043 1.95339 A37 1.95055 -0.00006 0.00000 0.01380 0.01686 1.96741 A38 1.86077 0.00080 0.00000 -0.00392 -0.00152 1.85925 A39 1.96990 -0.00028 0.00000 -0.02230 -0.03168 1.93823 A40 1.84070 -0.00017 0.00000 0.00469 0.00310 1.84381 A41 1.93272 0.00039 0.00000 0.01148 0.01543 1.94815 A42 1.90254 -0.00067 0.00000 -0.00298 -0.00131 1.90123 A43 1.96471 0.00097 0.00000 -0.02405 -0.02969 1.93503 A44 1.92461 -0.00117 0.00000 -0.00412 -0.00837 1.91623 A45 1.89625 -0.00004 0.00000 0.02428 0.02776 1.92400 A46 1.92539 0.00037 0.00000 -0.00563 0.00023 1.92562 A47 1.91497 -0.00067 0.00000 0.01366 0.01462 1.92960 A48 1.83307 0.00050 0.00000 -0.00180 -0.00228 1.83078 A49 1.77617 0.00256 0.00000 0.06340 0.05586 1.83204 A50 1.89094 -0.00030 0.00000 -0.00147 -0.00155 1.88939 A51 1.90051 -0.00034 0.00000 0.00404 0.00399 1.90449 A52 2.03079 -0.00007 0.00000 0.00014 0.00014 2.03093 A53 1.85804 0.00134 0.00000 0.00179 0.00171 1.85975 A54 1.88978 -0.00026 0.00000 -0.00131 -0.00121 1.88857 A55 1.88647 -0.00022 0.00000 -0.00302 -0.00293 1.88354 A56 1.86488 0.00102 0.00000 0.00502 0.00428 1.86916 A57 1.86283 0.00094 0.00000 0.00317 0.00270 1.86554 D1 -1.13816 -0.00033 0.00000 0.01953 0.02022 -1.11794 D2 -1.30266 0.00100 0.00000 -0.01206 -0.00986 -1.31252 D3 -2.94704 -0.00096 0.00000 -0.01987 -0.02057 -2.96761 D4 0.47876 0.00166 0.00000 0.03213 0.02991 0.50867 D5 1.80248 -0.00018 0.00000 0.01809 0.01916 1.82164 D6 1.63798 0.00115 0.00000 -0.01350 -0.01091 1.62706 D7 -0.00640 -0.00081 0.00000 -0.02131 -0.02162 -0.02802 D8 -2.86378 0.00181 0.00000 0.03069 0.02886 -2.83493 D9 -0.03083 0.00056 0.00000 -0.04131 -0.03998 -0.07081 D10 2.90741 0.00057 0.00000 -0.04051 -0.03935 2.86807 D11 -2.97689 0.00041 0.00000 -0.03702 -0.03608 -3.01297 D12 -0.03864 0.00041 0.00000 -0.03622 -0.03544 -0.07409 D13 1.09968 -0.00119 0.00000 0.06747 0.06821 1.16789 D14 -0.91662 -0.00098 0.00000 0.05471 0.05514 -0.86147 D15 -3.05823 -0.00050 0.00000 0.06570 0.06743 -2.99080 D16 1.20866 -0.00029 0.00000 0.05294 0.05436 1.26303 D17 -1.05098 -0.00021 0.00000 0.06614 0.06764 -0.98334 D18 -3.06727 -0.00001 0.00000 0.05338 0.05458 -3.01270 D19 2.35590 -0.00075 0.00000 -0.07110 -0.07401 2.28189 D20 -1.85842 -0.00005 0.00000 -0.07917 -0.08142 -1.93984 D21 0.18599 0.00010 0.00000 -0.09043 -0.09115 0.09484 D22 -0.29333 -0.00182 0.00000 0.10574 0.10662 -0.18671 D23 -2.45172 -0.00212 0.00000 0.13346 0.13283 -2.31889 D24 1.83125 -0.00206 0.00000 0.12423 0.12456 1.95581 D25 1.35854 0.00137 0.00000 0.13060 0.13165 1.49020 D26 -0.79984 0.00108 0.00000 0.15833 0.15786 -0.64198 D27 -2.80006 0.00113 0.00000 0.14909 0.14959 -2.65047 D28 1.83727 0.00015 0.00000 0.13394 0.13390 1.97117 D29 -0.32112 -0.00014 0.00000 0.16166 0.16011 -0.16101 D30 -2.32133 -0.00009 0.00000 0.15243 0.15183 -2.16950 D31 3.11741 0.00065 0.00000 0.15648 0.15633 -3.00945 D32 0.95902 0.00036 0.00000 0.18421 0.18254 1.14156 D33 -1.04120 0.00041 0.00000 0.17497 0.17427 -0.86693 D34 1.15054 0.00056 0.00000 0.00437 0.00297 1.15351 D35 -1.78190 0.00051 0.00000 0.00086 -0.00044 -1.78234 D36 1.21625 0.00042 0.00000 -0.04296 -0.04360 1.17265 D37 -1.71620 0.00038 0.00000 -0.04647 -0.04700 -1.76320 D38 2.94991 0.00078 0.00000 0.00274 0.00311 2.95303 D39 0.01746 0.00074 0.00000 -0.00077 -0.00029 0.01718 D40 -0.57562 -0.00186 0.00000 -0.08070 -0.07732 -0.65294 D41 2.77512 -0.00190 0.00000 -0.08421 -0.08072 2.69440 D42 -0.91218 0.00040 0.00000 0.07881 0.07810 -0.83409 D43 1.08853 0.00027 0.00000 0.07087 0.07037 1.15889 D44 -3.05042 -0.00014 0.00000 0.07296 0.07215 -2.97827 D45 -1.04971 -0.00027 0.00000 0.06502 0.06442 -0.98529 D46 1.19046 -0.00092 0.00000 0.04886 0.04735 1.23781 D47 -3.09201 -0.00105 0.00000 0.04092 0.03961 -3.05240 D48 2.90687 0.00155 0.00000 0.22638 0.22411 3.13098 D49 -1.37351 0.00178 0.00000 0.23679 0.23570 -1.13781 D50 0.71479 0.00131 0.00000 0.21753 0.21527 0.93006 D51 1.16965 -0.00176 0.00000 0.15249 0.15201 1.32165 D52 -3.11073 -0.00154 0.00000 0.16289 0.16359 -2.94714 D53 -1.02243 -0.00201 0.00000 0.14364 0.14316 -0.87927 D54 0.71161 -0.00028 0.00000 0.17839 0.17824 0.88985 D55 2.71442 -0.00005 0.00000 0.18880 0.18983 2.90424 D56 -1.48047 -0.00052 0.00000 0.16954 0.16940 -1.31107 D57 -0.59964 -0.00104 0.00000 0.14493 0.14453 -0.45512 D58 1.40316 -0.00082 0.00000 0.15534 0.15611 1.55928 D59 -2.79172 -0.00129 0.00000 0.13608 0.13569 -2.65604 D60 0.82495 -0.00060 0.00000 -0.03799 -0.03650 0.78845 D61 -2.68679 -0.00146 0.00000 -0.12573 -0.12287 -2.80966 D62 -0.11393 0.00119 0.00000 -0.09008 -0.08874 -0.20266 D63 1.62938 -0.00327 0.00000 0.00353 0.00183 1.63121 D64 -1.98551 -0.00324 0.00000 -0.09090 -0.09134 -2.07685 D65 -1.68841 0.00433 0.00000 -0.11498 -0.11147 -1.79988 D66 0.05490 -0.00014 0.00000 -0.02136 -0.02091 0.03399 D67 2.72319 -0.00011 0.00000 -0.11579 -0.11408 2.60911 D68 1.81809 0.00466 0.00000 -0.02903 -0.02677 1.79132 D69 -2.72178 0.00019 0.00000 0.06459 0.06379 -2.65799 D70 -0.05349 0.00023 0.00000 -0.02984 -0.02938 -0.08287 D71 1.94285 0.00110 0.00000 0.01733 0.01632 1.95917 D72 -2.89090 0.00076 0.00000 0.07805 0.07827 -2.81262 D73 -0.02335 0.00013 0.00000 0.01106 0.01092 -0.01243 D74 -0.25685 -0.00059 0.00000 0.12156 0.12432 -0.13252 D75 0.83213 0.00074 0.00000 0.17567 0.17554 1.00766 D76 -1.91532 0.00112 0.00000 0.04406 0.04540 -1.86992 D77 0.10789 -0.00042 0.00000 0.03636 0.03586 0.14375 D78 2.88747 0.00010 0.00000 -0.04513 -0.04612 2.84135 D79 -0.27079 0.00010 0.00000 -0.21210 -0.21015 -0.48095 D80 1.88716 -0.00046 0.00000 -0.23900 -0.24141 1.64575 D81 -2.38471 -0.00002 0.00000 -0.23650 -0.23551 -2.62022 D82 -2.47246 0.00010 0.00000 -0.22236 -0.22005 -2.69251 D83 -0.31451 -0.00046 0.00000 -0.24927 -0.25130 -0.56582 D84 1.69681 -0.00003 0.00000 -0.24676 -0.24540 1.45140 D85 1.79325 0.00048 0.00000 -0.23275 -0.23184 1.56141 D86 -2.33199 -0.00008 0.00000 -0.25966 -0.26310 -2.59508 D87 -0.32067 0.00035 0.00000 -0.25715 -0.25720 -0.57787 D88 0.35470 0.00066 0.00000 -0.16960 -0.17253 0.18216 D89 -1.82632 -0.00001 0.00000 -0.13188 -0.12928 -1.95560 D90 2.39458 0.00032 0.00000 -0.14413 -0.14536 2.24922 D91 -1.95364 -0.00041 0.00000 0.00670 0.00668 -1.94696 D92 0.08798 -0.00026 0.00000 0.01162 0.01145 0.09942 D93 2.11268 0.00005 0.00000 0.00838 0.00833 2.12101 D94 1.91634 0.00047 0.00000 -0.02805 -0.02799 1.88835 D95 -0.11889 0.00028 0.00000 -0.02930 -0.02910 -0.14799 D96 -2.14581 0.00000 0.00000 -0.02721 -0.02714 -2.17295 Item Value Threshold Converged? Maximum Force 0.011660 0.000450 NO RMS Force 0.002003 0.000300 NO Maximum Displacement 0.414008 0.001800 NO RMS Displacement 0.086769 0.001200 NO Predicted change in Energy=-1.000693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698426 0.747514 1.417018 2 6 0 -1.125390 1.328705 0.238726 3 6 0 -0.855013 -1.362283 0.307865 4 6 0 -0.511173 -0.653717 1.448515 5 1 0 -0.332429 1.357397 2.239296 6 1 0 0.054434 -1.111112 2.253371 7 6 0 0.629578 0.800265 -0.885249 8 1 0 0.268704 1.602483 -1.498083 9 6 0 0.587870 -0.587843 -0.976207 10 1 0 0.192613 -1.245948 -1.722258 11 1 0 -0.579524 -2.409233 0.192527 12 1 0 -1.121015 2.414157 0.138098 13 6 0 -2.080763 -0.892311 -0.441207 14 1 0 -2.286757 -1.494444 -1.340834 15 1 0 -2.949616 -1.058123 0.236813 16 6 0 -1.984914 0.608281 -0.772587 17 1 0 -1.566290 0.752925 -1.794628 18 1 0 -2.993371 1.063005 -0.811172 19 6 0 2.413370 -0.026873 0.312423 20 1 0 2.285958 -0.129224 1.397865 21 8 0 1.738129 1.190673 -0.113186 22 8 0 1.738957 -1.127418 -0.351259 23 1 0 3.446579 0.007376 -0.055895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381468 0.000000 3 C 2.388720 2.705421 0.000000 4 C 1.414038 2.402260 1.386137 0.000000 5 H 1.087222 2.152183 3.376415 2.168378 0.000000 6 H 2.172734 3.376905 2.162215 1.084856 2.498679 7 C 2.658347 2.149995 2.881691 2.976883 3.316419 8 H 3.188122 2.243870 3.648839 3.792240 3.793340 9 C 3.027418 2.843322 2.080988 2.662990 3.869156 10 H 3.823990 3.494486 2.287456 3.301493 4.769380 11 H 3.388003 3.777868 1.088715 2.159633 4.293928 12 H 2.142876 1.090114 3.789601 3.391305 2.480654 13 C 2.837760 2.511565 1.511438 2.468114 3.911899 14 H 3.892932 3.437144 2.187594 3.411743 4.976920 15 H 3.117862 3.004122 2.117763 2.752775 4.085871 16 C 2.543385 1.510147 2.515388 2.949211 3.516151 17 H 3.326844 2.158806 3.066023 3.689159 4.261496 18 H 3.214209 2.159222 3.421526 3.770229 4.058650 19 C 3.391620 3.790231 3.530676 3.199468 3.628837 20 H 3.110560 3.886702 3.546017 2.846331 3.126340 21 O 2.911136 2.888362 3.663230 3.301521 3.138340 22 O 3.547253 3.819045 2.686687 2.920045 4.144384 23 H 4.460756 4.768187 4.529015 4.285334 4.622916 6 7 8 9 10 6 H 0.000000 7 C 3.719554 0.000000 8 H 4.634966 1.072078 0.000000 9 C 3.314896 1.391710 2.274148 0.000000 10 H 3.980314 2.253555 2.858253 1.070478 0.000000 11 H 2.516763 3.595053 4.435259 2.458904 2.369774 12 H 4.275930 2.591614 2.295042 3.629596 4.310790 13 C 3.444951 3.226133 3.586221 2.738709 2.633323 14 H 4.306556 3.738751 4.018217 3.036176 2.520816 15 H 3.618512 4.186079 4.521755 3.769136 3.707673 16 C 4.033816 2.623951 2.567796 2.844537 3.013581 17 H 4.742117 2.377194 2.043745 2.666060 2.663545 18 H 4.838111 3.633219 3.376983 3.946875 4.038792 19 C 3.241517 2.302279 3.245355 2.303846 3.249282 20 H 2.583737 2.969874 3.931238 2.954666 3.919736 21 O 3.705892 1.406195 2.060761 2.287142 3.303764 22 O 3.101931 2.287319 3.305935 1.416581 2.069992 23 H 4.253277 3.041709 3.837077 3.061613 3.864696 11 12 13 14 15 11 H 0.000000 12 H 4.853994 0.000000 13 C 2.226295 3.491337 0.000000 14 H 2.470361 4.338589 1.101966 0.000000 15 H 2.728515 3.925589 1.114500 1.765992 0.000000 16 C 3.465827 2.199284 1.539733 2.198970 2.174037 17 H 3.862866 2.587159 2.191627 2.403262 3.052906 18 H 4.346321 2.496486 2.189289 2.705622 2.366299 19 C 3.827196 4.298941 4.638338 5.194057 5.461759 20 H 3.855161 4.434328 4.799244 5.502184 5.442621 21 O 4.292353 3.120058 4.362380 4.991662 5.211001 22 O 2.704461 4.578390 3.828005 4.161772 4.725817 23 H 4.702256 5.166540 5.613324 6.064460 6.490937 16 17 18 19 20 16 C 0.000000 17 H 1.113883 0.000000 18 H 1.106910 1.760652 0.000000 19 C 4.574448 4.570060 5.628779 0.000000 20 H 4.847177 5.080356 5.845731 1.097676 0.000000 21 O 3.825577 3.733371 4.784410 1.455855 2.079788 22 O 4.130058 4.067390 5.234921 1.451380 2.086872 23 H 5.511429 5.357975 6.569456 1.097429 1.865239 21 22 23 21 O 0.000000 22 O 2.330284 0.000000 23 H 2.079008 2.071465 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672386 0.784485 1.419547 2 6 0 -1.098818 1.357011 0.236829 3 6 0 -0.887651 -1.337988 0.344952 4 6 0 -0.516026 -0.619945 1.470867 5 1 0 -0.284190 1.398516 2.228449 6 1 0 0.047791 -1.077537 2.276865 7 6 0 0.631911 0.772255 -0.896801 8 1 0 0.282477 1.572894 -1.518270 9 6 0 0.558370 -0.615798 -0.965765 10 1 0 0.140661 -1.276213 -1.697403 11 1 0 -0.636762 -2.392489 0.243054 12 1 0 -1.071368 2.440426 0.119322 13 6 0 -2.110537 -0.852178 -0.398676 14 1 0 -2.339428 -1.463230 -1.286680 15 1 0 -2.975606 -0.988092 0.290739 16 6 0 -1.984859 0.640647 -0.754281 17 1 0 -1.574011 0.760229 -1.782697 18 1 0 -2.983305 1.117210 -0.789545 19 6 0 2.409495 -0.076233 0.295153 20 1 0 2.291384 -0.159094 1.383306 21 8 0 1.757018 1.149487 -0.142338 22 8 0 1.703748 -1.171410 -0.344390 23 1 0 3.439235 -0.070779 -0.084262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9744038 1.0984413 1.0099128 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8330688278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.009510 0.012110 -0.002117 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.160689329050E-03 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0000 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 -0.000302236 -0.003812221 0.004422835 2 6 -0.002915306 0.005568463 0.001626304 3 6 -0.003137457 -0.003346986 0.000639821 4 6 0.002081988 0.004349616 0.004108500 5 1 -0.000646421 0.000069245 -0.000049756 6 1 -0.000746389 -0.000031749 0.000250894 7 6 0.004116250 0.005942090 -0.000486916 8 1 0.004369953 0.000342404 -0.004042540 9 6 0.004307017 -0.006805531 -0.000885371 10 1 0.002184304 -0.000637917 -0.004116420 11 1 -0.000972634 -0.000542870 0.000847635 12 1 0.000253897 0.000339615 0.000364704 13 6 -0.002735667 0.000582978 -0.000747244 14 1 0.001376005 0.000614071 -0.000750636 15 1 -0.000897595 -0.000260547 -0.001510144 16 6 -0.004036335 -0.001801353 -0.000743679 17 1 -0.005395036 -0.000029382 0.000042240 18 1 -0.000359811 -0.000672870 0.001864964 19 6 0.000379505 -0.000220061 0.000028297 20 1 0.000034092 -0.000108872 -0.000031044 21 8 0.001215802 -0.000087679 -0.000656073 22 8 0.001835366 0.000490597 -0.000265617 23 1 -0.000009291 0.000058956 0.000089247 ------------------------------------------------------------------- Cartesian Forces: Max 0.006805531 RMS 0.002378973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005912812 RMS 0.001250913 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00242 0.00381 0.00540 0.00680 0.00914 Eigenvalues --- 0.00942 0.01236 0.01273 0.01569 0.01634 Eigenvalues --- 0.01765 0.01892 0.02226 0.02347 0.02648 Eigenvalues --- 0.02697 0.02911 0.03156 0.03586 0.04163 Eigenvalues --- 0.04791 0.04882 0.05124 0.05202 0.05541 Eigenvalues --- 0.05747 0.06570 0.06679 0.07160 0.07531 Eigenvalues --- 0.08532 0.08929 0.09789 0.10050 0.10414 Eigenvalues --- 0.10712 0.12295 0.19307 0.20567 0.21730 Eigenvalues --- 0.22487 0.23413 0.24010 0.24785 0.25113 Eigenvalues --- 0.25151 0.26179 0.26614 0.26870 0.27623 Eigenvalues --- 0.28115 0.29564 0.30693 0.32130 0.32674 Eigenvalues --- 0.34215 0.35426 0.42307 0.54376 0.55362 Eigenvalues --- 0.608901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D87 D86 D84 D83 D75 1 0.20667 0.20511 0.19825 0.19668 -0.19137 D85 D82 D81 D80 D79 1 0.19005 0.18162 0.18140 0.17983 0.16477 RFO step: Lambda0=5.035260379D-03 Lambda=-3.04523923D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.06443035 RMS(Int)= 0.00342103 Iteration 2 RMS(Cart)= 0.00403471 RMS(Int)= 0.00109322 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00109318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109318 Iteration 1 RMS(Cart)= 0.00014081 RMS(Int)= 0.00009701 Iteration 2 RMS(Cart)= 0.00006170 RMS(Int)= 0.00010792 Iteration 3 RMS(Cart)= 0.00003110 RMS(Int)= 0.00012117 Iteration 4 RMS(Cart)= 0.00001711 RMS(Int)= 0.00013020 Iteration 5 RMS(Cart)= 0.00000979 RMS(Int)= 0.00013581 Iteration 6 RMS(Cart)= 0.00000568 RMS(Int)= 0.00013919 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00014120 Iteration 8 RMS(Cart)= 0.00000194 RMS(Int)= 0.00014238 Iteration 9 RMS(Cart)= 0.00000114 RMS(Int)= 0.00014308 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00014350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 0.00411 0.00000 0.01609 0.01633 2.62692 R2 2.67214 -0.00137 0.00000 -0.01119 -0.01023 2.66191 R3 2.05455 -0.00022 0.00000 -0.00007 -0.00007 2.05449 R4 4.06290 0.00517 0.00000 0.00000 0.00000 4.06291 R5 4.24030 0.00376 0.00000 0.05057 0.05144 4.29174 R6 2.06002 0.00031 0.00000 -0.00249 -0.00249 2.05752 R7 2.85377 0.00348 0.00000 0.00787 0.00609 2.85985 R8 2.61942 0.00570 0.00000 0.01927 0.01987 2.63929 R9 3.93250 0.00476 0.00000 0.00000 0.00000 3.93250 R10 4.32267 0.00408 0.00000 0.08987 0.08999 4.41265 R11 2.05737 0.00019 0.00000 -0.00367 -0.00367 2.05370 R12 2.85620 0.00406 0.00000 0.00509 0.00506 2.86126 R13 2.05008 -0.00019 0.00000 -0.00234 -0.00234 2.04775 R14 2.02593 0.00129 0.00000 0.00746 0.00969 2.03563 R15 2.62995 0.00591 0.00000 0.02115 0.02055 2.65050 R16 2.65732 0.00063 0.00000 -0.00250 -0.00262 2.65470 R17 3.86212 0.00439 0.00000 0.20152 0.20327 4.06539 R18 2.02291 0.00047 0.00000 0.00261 0.00250 2.02541 R19 2.67695 0.00105 0.00000 0.00100 0.00099 2.67795 R20 2.08241 0.00002 0.00000 -0.00531 -0.00531 2.07710 R21 2.10610 -0.00018 0.00000 0.00280 0.00280 2.10889 R22 2.90967 -0.00007 0.00000 -0.00664 -0.00722 2.90245 R23 2.10493 -0.00058 0.00000 -0.00449 -0.00449 2.10045 R24 2.09176 -0.00001 0.00000 -0.00317 -0.00317 2.08858 R25 2.07431 -0.00002 0.00000 -0.00012 -0.00012 2.07419 R26 2.75117 0.00085 0.00000 0.00111 0.00128 2.75245 R27 2.74271 0.00048 0.00000 -0.00267 -0.00247 2.74024 R28 2.07384 -0.00004 0.00000 0.00013 0.00013 2.07397 A1 2.06783 0.00019 0.00000 0.00136 -0.00010 2.06774 A2 2.10962 -0.00017 0.00000 -0.00739 -0.00660 2.10302 A3 2.08800 0.00002 0.00000 0.00661 0.00720 2.09520 A4 1.66113 0.00038 0.00000 -0.01021 -0.00858 1.65255 A5 2.11706 0.00054 0.00000 -0.02509 -0.02410 2.09296 A6 2.09024 0.00010 0.00000 -0.00210 -0.00208 2.08816 A7 2.14885 -0.00070 0.00000 -0.00899 -0.00965 2.13920 A8 1.76522 -0.00018 0.00000 0.01988 0.01948 1.78471 A9 1.56804 0.00061 0.00000 0.01459 0.01230 1.58034 A10 1.37410 0.00044 0.00000 0.00138 0.00174 1.37584 A11 1.46407 0.00005 0.00000 0.04840 0.04666 1.51073 A12 1.99927 0.00032 0.00000 0.00366 0.00425 2.00352 A13 1.71685 0.00051 0.00000 0.00727 0.00900 1.72586 A14 2.20275 0.00013 0.00000 -0.00039 -0.00032 2.20243 A15 2.11295 0.00014 0.00000 0.00775 0.00784 2.12079 A16 2.03762 -0.00104 0.00000 -0.03725 -0.03842 1.99920 A17 1.68812 -0.00039 0.00000 -0.01209 -0.01222 1.67590 A18 1.71204 0.00078 0.00000 0.04135 0.03975 1.75180 A19 1.40909 -0.00020 0.00000 0.01658 0.01648 1.42556 A20 1.48645 0.00119 0.00000 0.02564 0.02550 1.51196 A21 2.03949 0.00051 0.00000 0.01366 0.01426 2.05375 A22 2.04359 0.00043 0.00000 -0.00915 -0.01014 2.03345 A23 2.09829 -0.00016 0.00000 0.01057 0.01102 2.10931 A24 2.12271 -0.00022 0.00000 0.00184 0.00219 2.12490 A25 1.82849 0.00030 0.00000 -0.02156 -0.02322 1.80528 A26 1.86317 0.00119 0.00000 0.04772 0.04891 1.91208 A27 2.34465 -0.00090 0.00000 -0.00477 -0.00471 2.33995 A28 1.95138 0.00160 0.00000 -0.00726 -0.00839 1.94299 A29 1.91391 -0.00092 0.00000 -0.00602 -0.00568 1.90823 A30 1.05154 -0.00056 0.00000 -0.02690 -0.02788 1.02365 A31 1.64499 0.00141 0.00000 -0.12156 -0.12166 1.52332 A32 1.93012 -0.00134 0.00000 0.00136 -0.00025 1.92986 A33 1.72080 0.00257 0.00000 -0.00070 0.00111 1.72191 A34 2.30474 0.00016 0.00000 -0.02072 -0.02100 2.28374 A35 1.90364 -0.00069 0.00000 -0.00419 -0.00449 1.89914 A36 1.95339 0.00029 0.00000 -0.00238 -0.00337 1.95002 A37 1.96741 -0.00002 0.00000 0.01778 0.01932 1.98673 A38 1.85925 0.00049 0.00000 -0.00600 -0.00482 1.85443 A39 1.93823 0.00014 0.00000 -0.02280 -0.02812 1.91011 A40 1.84381 0.00000 0.00000 0.00448 0.00369 1.84750 A41 1.94815 0.00015 0.00000 0.01894 0.02135 1.96950 A42 1.90123 -0.00079 0.00000 -0.01339 -0.01279 1.88844 A43 1.93503 0.00071 0.00000 -0.01548 -0.01662 1.91841 A44 1.91623 -0.00038 0.00000 0.01328 0.01184 1.92807 A45 1.92400 -0.00017 0.00000 0.01029 0.01042 1.93442 A46 1.92562 -0.00035 0.00000 -0.01654 -0.01639 1.90923 A47 1.92960 -0.00020 0.00000 0.01525 0.01614 1.94574 A48 1.83078 0.00035 0.00000 -0.00600 -0.00460 1.82618 A49 1.83204 0.00078 0.00000 -0.00936 -0.01367 1.81836 A50 1.88939 -0.00003 0.00000 -0.00161 -0.00176 1.88763 A51 1.90449 -0.00023 0.00000 0.00319 0.00297 1.90747 A52 2.03093 -0.00004 0.00000 -0.00092 -0.00092 2.03001 A53 1.85975 0.00082 0.00000 0.00036 0.00042 1.86017 A54 1.88857 -0.00028 0.00000 0.00021 0.00033 1.88890 A55 1.88354 -0.00015 0.00000 -0.00113 -0.00094 1.88260 A56 1.86916 0.00050 0.00000 0.00454 0.00404 1.87320 A57 1.86554 0.00028 0.00000 0.00116 0.00090 1.86644 D1 -1.11794 -0.00019 0.00000 0.00001 0.00089 -1.11705 D2 -1.31252 0.00074 0.00000 -0.03182 -0.03017 -1.34269 D3 -2.96761 -0.00024 0.00000 -0.01658 -0.01623 -2.98384 D4 0.50867 0.00070 0.00000 0.00966 0.00882 0.51749 D5 1.82164 0.00002 0.00000 0.00405 0.00462 1.82626 D6 1.62706 0.00095 0.00000 -0.02778 -0.02644 1.60062 D7 -0.02802 -0.00003 0.00000 -0.01254 -0.01251 -0.04053 D8 -2.83493 0.00091 0.00000 0.01370 0.01254 -2.82239 D9 -0.07081 0.00047 0.00000 -0.02822 -0.02791 -0.09872 D10 2.86807 0.00072 0.00000 -0.01053 -0.01046 2.85760 D11 -3.01297 0.00029 0.00000 -0.03055 -0.02998 -3.04294 D12 -0.07409 0.00054 0.00000 -0.01286 -0.01253 -0.08662 D13 1.16789 -0.00071 0.00000 0.06792 0.06789 1.23578 D14 -0.86147 -0.00033 0.00000 0.06368 0.06410 -0.79737 D15 -2.99080 -0.00053 0.00000 0.06732 0.06763 -2.92316 D16 1.26303 -0.00015 0.00000 0.06308 0.06384 1.32687 D17 -0.98334 -0.00009 0.00000 0.07598 0.07682 -0.90652 D18 -3.01270 0.00028 0.00000 0.07174 0.07302 -2.93968 D19 2.28189 -0.00046 0.00000 -0.04932 -0.05013 2.23176 D20 -1.93984 -0.00003 0.00000 -0.05347 -0.05374 -1.99358 D21 0.09484 0.00019 0.00000 -0.06334 -0.06192 0.03291 D22 -0.18671 -0.00118 0.00000 0.07809 0.07862 -0.10809 D23 -2.31889 -0.00095 0.00000 0.10023 0.10228 -2.21661 D24 1.95581 -0.00106 0.00000 0.09398 0.09485 2.05065 D25 1.49020 -0.00038 0.00000 0.07484 0.07570 1.56589 D26 -0.64198 -0.00015 0.00000 0.09699 0.09935 -0.54263 D27 -2.65047 -0.00026 0.00000 0.09074 0.09192 -2.55855 D28 1.97117 -0.00070 0.00000 0.07890 0.07927 2.05043 D29 -0.16101 -0.00047 0.00000 0.10105 0.10292 -0.05809 D30 -2.16950 -0.00058 0.00000 0.09480 0.09549 -2.07401 D31 -3.00945 -0.00026 0.00000 0.10394 0.10352 -2.90593 D32 1.14156 -0.00003 0.00000 0.12609 0.12717 1.26873 D33 -0.86693 -0.00014 0.00000 0.11984 0.11974 -0.74719 D34 1.15351 0.00048 0.00000 0.00539 0.00422 1.15773 D35 -1.78234 0.00022 0.00000 -0.01362 -0.01447 -1.79681 D36 1.17265 0.00046 0.00000 -0.03285 -0.03323 1.13942 D37 -1.76320 0.00019 0.00000 -0.05186 -0.05192 -1.81512 D38 2.95303 0.00039 0.00000 -0.00215 -0.00228 2.95075 D39 0.01718 0.00012 0.00000 -0.02116 -0.02097 -0.00379 D40 -0.65294 -0.00041 0.00000 -0.03614 -0.03527 -0.68821 D41 2.69440 -0.00067 0.00000 -0.05515 -0.05396 2.64044 D42 -0.83409 -0.00027 0.00000 0.06567 0.06583 -0.76825 D43 1.15889 -0.00025 0.00000 0.06110 0.06125 1.22015 D44 -2.97827 -0.00043 0.00000 0.05896 0.05870 -2.91957 D45 -0.98529 -0.00041 0.00000 0.05439 0.05412 -0.93117 D46 1.23781 -0.00103 0.00000 0.03887 0.03829 1.27610 D47 -3.05240 -0.00102 0.00000 0.03429 0.03371 -3.01869 D48 3.13098 -0.00007 0.00000 0.14770 0.14663 -3.00557 D49 -1.13781 0.00021 0.00000 0.15886 0.15844 -0.97937 D50 0.93006 -0.00036 0.00000 0.12670 0.12576 1.05582 D51 1.32165 -0.00080 0.00000 0.12647 0.12609 1.44775 D52 -2.94714 -0.00052 0.00000 0.13763 0.13790 -2.80924 D53 -0.87927 -0.00110 0.00000 0.10547 0.10523 -0.77404 D54 0.88985 -0.00059 0.00000 0.14425 0.14395 1.03380 D55 2.90424 -0.00031 0.00000 0.15540 0.15576 3.06000 D56 -1.31107 -0.00089 0.00000 0.12325 0.12308 -1.18799 D57 -0.45512 -0.00091 0.00000 0.11432 0.11395 -0.34116 D58 1.55928 -0.00063 0.00000 0.12547 0.12576 1.68504 D59 -2.65604 -0.00120 0.00000 0.09332 0.09309 -2.56295 D60 0.78845 0.00079 0.00000 -0.02517 -0.02496 0.76348 D61 -2.80966 0.00006 0.00000 -0.08036 -0.07884 -2.88851 D62 -0.20266 0.00101 0.00000 -0.08011 -0.07938 -0.28205 D63 1.63121 -0.00054 0.00000 -0.01992 -0.02085 1.61036 D64 -2.07685 -0.00102 0.00000 -0.07784 -0.07831 -2.15517 D65 -1.79988 0.00188 0.00000 -0.09338 -0.09113 -1.89101 D66 0.03399 0.00033 0.00000 -0.03320 -0.03260 0.00139 D67 2.60911 -0.00015 0.00000 -0.09111 -0.09006 2.51905 D68 1.79132 0.00212 0.00000 -0.03878 -0.03750 1.75383 D69 -2.65799 0.00058 0.00000 0.02140 0.02104 -2.63696 D70 -0.08287 0.00009 0.00000 -0.03651 -0.03643 -0.11929 D71 1.95917 0.00044 0.00000 0.02135 0.02035 1.97952 D72 -2.81262 0.00064 0.00000 0.06556 0.06470 -2.74792 D73 -0.01243 -0.00008 0.00000 0.02474 0.02496 0.01253 D74 -0.13252 -0.00049 0.00000 0.08775 0.08638 -0.04615 D75 1.00766 -0.00063 0.00000 0.13158 0.13007 1.13773 D76 -1.86992 0.00050 0.00000 0.03352 0.03431 -1.83561 D77 0.14375 -0.00005 0.00000 0.03333 0.03304 0.17679 D78 2.84135 -0.00039 0.00000 -0.01842 -0.01877 2.82258 D79 -0.48095 0.00076 0.00000 -0.13535 -0.13511 -0.61605 D80 1.64575 0.00052 0.00000 -0.14021 -0.14196 1.50378 D81 -2.62022 0.00063 0.00000 -0.14834 -0.14796 -2.76818 D82 -2.69251 0.00057 0.00000 -0.15580 -0.15500 -2.84751 D83 -0.56582 0.00033 0.00000 -0.16067 -0.16186 -0.72767 D84 1.45140 0.00043 0.00000 -0.16880 -0.16785 1.28355 D85 1.56141 0.00096 0.00000 -0.16405 -0.16390 1.39751 D86 -2.59508 0.00072 0.00000 -0.16891 -0.17076 -2.76584 D87 -0.57787 0.00082 0.00000 -0.17704 -0.17675 -0.75462 D88 0.18216 0.00053 0.00000 -0.12153 -0.11902 0.06315 D89 -1.95560 0.00012 0.00000 -0.10001 -0.09524 -2.05084 D90 2.24922 0.00034 0.00000 -0.10616 -0.10338 2.14584 D91 -1.94696 -0.00003 0.00000 -0.00685 -0.00701 -1.95397 D92 0.09942 0.00012 0.00000 -0.00375 -0.00421 0.09521 D93 2.12101 0.00022 0.00000 -0.00478 -0.00493 2.11608 D94 1.88835 0.00015 0.00000 -0.01810 -0.01805 1.87031 D95 -0.14799 -0.00014 0.00000 -0.01802 -0.01772 -0.16571 D96 -2.17295 -0.00016 0.00000 -0.01789 -0.01785 -2.19080 Item Value Threshold Converged? Maximum Force 0.006528 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.269310 0.001800 NO RMS Displacement 0.064852 0.001200 NO Predicted change in Energy= 2.578292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742658 0.748553 1.414367 2 6 0 -1.157991 1.323455 0.218797 3 6 0 -0.832210 -1.353455 0.289849 4 6 0 -0.508093 -0.640043 1.445974 5 1 0 -0.426951 1.373026 2.246435 6 1 0 0.055961 -1.090120 2.254372 7 6 0 0.652541 0.852510 -0.840764 8 1 0 0.344903 1.690340 -1.443903 9 6 0 0.585376 -0.539611 -0.998023 10 1 0 0.192978 -1.136725 -1.796919 11 1 0 -0.526954 -2.387903 0.156383 12 1 0 -1.202672 2.407665 0.129543 13 6 0 -2.108168 -0.903555 -0.389907 14 1 0 -2.424428 -1.555096 -1.216716 15 1 0 -2.913564 -0.974465 0.379325 16 6 0 -1.972892 0.567988 -0.808574 17 1 0 -1.488146 0.624476 -1.807215 18 1 0 -2.961667 1.040818 -0.951026 19 6 0 2.429640 -0.070700 0.300873 20 1 0 2.304815 -0.239698 1.378190 21 8 0 1.762266 1.177435 -0.043005 22 8 0 1.747071 -1.120144 -0.430890 23 1 0 3.462352 -0.020499 -0.067217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390108 0.000000 3 C 2.385581 2.697597 0.000000 4 C 1.408623 2.404923 1.396651 0.000000 5 H 1.087187 2.155967 3.380261 2.167896 0.000000 6 H 2.173504 3.382689 2.171991 1.083620 2.510051 7 C 2.653867 2.149997 2.889473 2.967146 3.311653 8 H 3.199916 2.271094 3.695426 3.809156 3.783522 9 C 3.040176 2.826835 2.080987 2.679344 3.899936 10 H 3.839537 3.455534 2.335076 3.354779 4.799153 11 H 3.386209 3.765140 1.086774 2.172191 4.303825 12 H 2.148264 1.088794 3.782718 3.391748 2.480615 13 C 2.801693 2.496584 1.514116 2.449518 3.867766 14 H 3.880431 3.456967 2.201262 3.405815 4.955526 15 H 2.958536 2.896246 2.117468 2.652521 3.896160 16 C 2.547066 1.513369 2.489905 2.947535 3.517258 17 H 3.309039 2.168479 2.956372 3.625293 4.256588 18 H 3.256456 2.168322 3.436117 3.819808 4.093765 19 C 3.460422 3.849870 3.505032 3.204010 3.745620 20 H 3.203910 3.972236 3.502266 2.842063 3.288962 21 O 2.929594 2.935602 3.639712 3.267233 3.173714 22 O 3.618806 3.851319 2.688232 2.973025 4.255625 23 H 4.524228 4.820330 4.510824 4.293951 4.735143 6 7 8 9 10 6 H 0.000000 7 C 3.702646 0.000000 8 H 4.635912 1.077207 0.000000 9 C 3.340871 1.402584 2.286770 0.000000 10 H 4.053875 2.254436 2.853068 1.071800 0.000000 11 H 2.534875 3.589678 4.466891 2.446654 2.428814 12 H 4.281770 2.608030 2.320620 3.626976 4.268699 13 C 3.422057 3.302810 3.722466 2.785218 2.707272 14 H 4.291501 3.925002 4.272430 3.184016 2.713389 15 H 3.513865 4.188503 4.587260 3.785336 3.796441 16 C 4.030782 2.641002 2.652450 2.794173 2.928116 17 H 4.671252 2.359781 2.151309 2.511849 2.434771 18 H 4.890966 3.620790 3.405615 3.883488 3.925431 19 C 3.238785 2.305154 3.239079 2.303979 3.246505 20 H 2.558956 2.974338 3.940877 2.948357 3.917375 21 O 3.651195 1.404808 2.057791 2.290279 3.300638 22 O 3.173545 2.292893 3.300165 1.417108 2.069182 23 H 4.258799 3.042294 3.813229 3.068039 3.863500 11 12 13 14 15 11 H 0.000000 12 H 4.843014 0.000000 13 C 2.236506 3.471876 0.000000 14 H 2.485835 4.359882 1.099154 0.000000 15 H 2.782699 3.798466 1.115979 1.767409 0.000000 16 C 3.429164 2.204022 1.535910 2.208608 2.162204 17 H 3.722100 2.648073 2.174411 2.444554 3.060945 18 H 4.348599 2.475876 2.196338 2.664205 2.415267 19 C 3.759223 4.400607 4.665033 5.297970 5.419665 20 H 3.758525 4.568382 4.800134 5.552436 5.363682 21 O 4.241688 3.214669 4.408074 5.135438 5.164535 22 O 2.668949 4.632548 3.861536 4.267096 4.732778 23 H 4.644261 5.262807 5.649302 6.191164 6.462333 16 17 18 19 20 16 C 0.000000 17 H 1.111510 0.000000 18 H 1.105232 1.754327 0.000000 19 C 4.584876 4.502927 5.645256 0.000000 20 H 4.871660 5.027937 5.899220 1.097612 0.000000 21 O 3.861208 3.739436 4.812350 1.456531 2.079044 22 O 4.102507 3.924869 5.206968 1.450073 2.087830 23 H 5.517047 5.286872 6.570809 1.097499 1.864710 21 22 23 21 O 0.000000 22 O 2.330141 0.000000 23 H 2.079886 2.069702 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732640 0.837003 1.381600 2 6 0 -1.138208 1.355311 0.157152 3 6 0 -0.865275 -1.319903 0.371074 4 6 0 -0.525508 -0.552293 1.487303 5 1 0 -0.403492 1.498670 2.178992 6 1 0 0.030675 -0.969612 2.318409 7 6 0 0.661182 0.792663 -0.876343 8 1 0 0.369311 1.602995 -1.523296 9 6 0 0.566308 -0.604268 -0.958944 10 1 0 0.161072 -1.235330 -1.724646 11 1 0 -0.580701 -2.365847 0.292986 12 1 0 -1.161587 2.433875 0.010089 13 6 0 -2.133046 -0.881790 -0.331321 14 1 0 -2.463273 -1.570189 -1.122014 15 1 0 -2.938607 -0.895534 0.440878 16 6 0 -1.969313 0.562312 -0.828090 17 1 0 -1.484944 0.555748 -1.828489 18 1 0 -2.948752 1.046342 -0.995274 19 6 0 2.421293 -0.103235 0.312401 20 1 0 2.294662 -0.211922 1.397253 21 8 0 1.778225 1.137713 -0.097471 22 8 0 1.717100 -1.176558 -0.361989 23 1 0 3.454278 -0.093233 -0.058201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9856533 1.0854771 1.0015358 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3379483333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.014587 0.005046 -0.001980 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261128084321E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0001 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 0.000160579 -0.003401196 0.002789817 2 6 0.002237608 0.002811022 0.000025634 3 6 0.001780190 -0.000278524 -0.000934062 4 6 0.002128836 0.003809401 0.001324861 5 1 -0.000440562 -0.000135613 -0.000104689 6 1 -0.000500907 0.000077852 0.000079641 7 6 -0.001516912 0.005522656 0.000419963 8 1 0.003615605 -0.001908100 -0.001733983 9 6 0.000615976 -0.006347691 0.002831635 10 1 0.001533824 -0.000844904 -0.002522680 11 1 -0.001088433 -0.000599008 0.001038520 12 1 0.000891167 0.000184999 -0.000122905 13 6 -0.001497001 0.000735425 0.000967785 14 1 0.002470524 0.000717605 -0.001609936 15 1 -0.001971201 -0.001663519 -0.002210755 16 6 -0.003274133 -0.000550045 -0.001498177 17 1 -0.005482274 0.002171995 -0.001620230 18 1 -0.000966798 -0.000817253 0.002731374 19 6 0.000047855 -0.000191502 0.000350308 20 1 -0.000045549 -0.000110739 0.000001815 21 8 0.000473968 0.000183039 -0.000563754 22 8 0.000873447 0.000552986 0.000294231 23 1 -0.000045809 0.000081114 0.000065588 ------------------------------------------------------------------- Cartesian Forces: Max 0.006347691 RMS 0.001934030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004032055 RMS 0.000865245 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00310 0.00412 0.00541 0.00669 0.00913 Eigenvalues --- 0.00938 0.01222 0.01273 0.01566 0.01626 Eigenvalues --- 0.01764 0.01886 0.02224 0.02339 0.02646 Eigenvalues --- 0.02684 0.02899 0.03106 0.03567 0.04136 Eigenvalues --- 0.04775 0.04848 0.05073 0.05169 0.05498 Eigenvalues --- 0.05745 0.06556 0.06601 0.07156 0.07512 Eigenvalues --- 0.08529 0.08927 0.09636 0.10047 0.10410 Eigenvalues --- 0.10662 0.12127 0.19189 0.20293 0.21506 Eigenvalues --- 0.22395 0.23336 0.23999 0.24747 0.25112 Eigenvalues --- 0.25149 0.26166 0.26583 0.26847 0.27619 Eigenvalues --- 0.28107 0.29453 0.30641 0.31912 0.32664 Eigenvalues --- 0.34160 0.35086 0.42261 0.54279 0.55195 Eigenvalues --- 0.608151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D86 D83 D87 D84 D80 1 0.23422 0.22989 0.22660 0.22227 0.20607 D81 R17 D85 D82 D79 1 0.19845 0.19595 0.18834 0.18401 0.16019 RFO step: Lambda0=7.113254008D-03 Lambda=-2.67990112D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.05605385 RMS(Int)= 0.00241815 Iteration 2 RMS(Cart)= 0.00262910 RMS(Int)= 0.00095703 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00095702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095702 Iteration 1 RMS(Cart)= 0.00012902 RMS(Int)= 0.00005552 Iteration 2 RMS(Cart)= 0.00004304 RMS(Int)= 0.00006137 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00006580 Iteration 4 RMS(Cart)= 0.00000553 RMS(Int)= 0.00006771 Iteration 5 RMS(Cart)= 0.00000235 RMS(Int)= 0.00006853 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00006890 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00006908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62692 0.00247 0.00000 0.01074 0.01067 2.63760 R2 2.66191 -0.00211 0.00000 -0.01926 -0.01956 2.64235 R3 2.05449 -0.00029 0.00000 -0.00003 -0.00003 2.05446 R4 4.06291 0.00031 0.00000 0.00000 0.00000 4.06291 R5 4.29174 0.00099 0.00000 0.12160 0.12257 4.41431 R6 2.05752 0.00016 0.00000 -0.00136 -0.00136 2.05617 R7 2.85985 0.00332 0.00000 0.00917 0.00887 2.86873 R8 2.63929 0.00273 0.00000 0.01084 0.01061 2.64989 R9 3.93250 -0.00035 0.00000 0.00000 0.00000 3.93250 R10 4.41265 0.00110 0.00000 0.02408 0.02473 4.43738 R11 2.05370 0.00014 0.00000 -0.00342 -0.00342 2.05029 R12 2.86126 0.00381 0.00000 0.01223 0.01232 2.87359 R13 2.04775 -0.00023 0.00000 -0.00178 -0.00178 2.04597 R14 2.03563 0.00015 0.00000 -0.01351 -0.01417 2.02146 R15 2.65050 0.00403 0.00000 0.01277 0.01273 2.66323 R16 2.65470 0.00015 0.00000 -0.00233 -0.00238 2.65233 R17 4.06539 0.00283 0.00000 -0.17435 -0.17343 3.89196 R18 2.02541 0.00086 0.00000 -0.00396 -0.00401 2.02139 R19 2.67795 0.00045 0.00000 -0.00211 -0.00219 2.67576 R20 2.07710 0.00007 0.00000 -0.00511 -0.00511 2.07198 R21 2.10889 0.00000 0.00000 0.00344 0.00344 2.11233 R22 2.90245 0.00077 0.00000 0.00772 0.00826 2.91070 R23 2.10045 0.00002 0.00000 0.00297 0.00399 2.10444 R24 2.08858 0.00016 0.00000 -0.00699 -0.00699 2.08160 R25 2.07419 0.00002 0.00000 -0.00016 -0.00016 2.07402 R26 2.75245 0.00058 0.00000 0.00132 0.00140 2.75384 R27 2.74024 0.00029 0.00000 0.00106 0.00121 2.74145 R28 2.07397 -0.00006 0.00000 0.00003 0.00003 2.07401 A1 2.06774 0.00034 0.00000 0.00877 0.00805 2.07578 A2 2.10302 -0.00009 0.00000 -0.00973 -0.00947 2.09354 A3 2.09520 -0.00022 0.00000 0.00498 0.00519 2.10039 A4 1.65255 -0.00034 0.00000 0.00665 0.00757 1.66012 A5 2.09296 -0.00003 0.00000 0.01349 0.01116 2.10411 A6 2.08816 0.00007 0.00000 -0.01137 -0.01221 2.07595 A7 2.13920 -0.00008 0.00000 0.00407 0.00444 2.14364 A8 1.78471 -0.00016 0.00000 0.02556 0.02620 1.81091 A9 1.58034 0.00085 0.00000 -0.01619 -0.01821 1.56213 A10 1.37584 0.00032 0.00000 0.05965 0.06147 1.43731 A11 1.51073 0.00003 0.00000 -0.05389 -0.05414 1.45659 A12 2.00352 -0.00011 0.00000 0.00215 0.00272 2.00624 A13 1.72586 -0.00016 0.00000 -0.02566 -0.02467 1.70119 A14 2.20243 -0.00007 0.00000 -0.02843 -0.02844 2.17399 A15 2.12079 -0.00008 0.00000 0.01039 0.00992 2.13071 A16 1.99920 -0.00031 0.00000 -0.03115 -0.03107 1.96813 A17 1.67590 -0.00009 0.00000 -0.00433 -0.00430 1.67160 A18 1.75180 0.00058 0.00000 0.05847 0.05702 1.80881 A19 1.42556 -0.00019 0.00000 -0.02549 -0.02510 1.40047 A20 1.51196 0.00069 0.00000 0.08714 0.08658 1.59854 A21 2.05375 0.00024 0.00000 0.00819 0.00845 2.06220 A22 2.03345 0.00059 0.00000 -0.00912 -0.00994 2.02350 A23 2.10931 -0.00029 0.00000 0.01080 0.01116 2.12047 A24 2.12490 -0.00026 0.00000 0.00126 0.00157 2.12646 A25 1.80528 0.00034 0.00000 0.00247 0.00212 1.80740 A26 1.91208 -0.00015 0.00000 -0.02034 -0.02000 1.89208 A27 2.33995 -0.00062 0.00000 -0.04356 -0.04550 2.29445 A28 1.94299 0.00114 0.00000 0.01701 0.01674 1.95974 A29 1.90823 -0.00076 0.00000 -0.00075 -0.00081 1.90742 A30 1.02365 0.00020 0.00000 -0.00043 -0.00330 1.02036 A31 1.52332 0.00162 0.00000 -0.00596 -0.00834 1.51498 A32 1.92986 -0.00056 0.00000 0.00576 0.00359 1.93345 A33 1.72191 0.00086 0.00000 0.02291 0.02400 1.74591 A34 2.28374 -0.00037 0.00000 -0.02217 -0.02152 2.26222 A35 1.89914 -0.00028 0.00000 -0.00133 -0.00113 1.89801 A36 1.95002 0.00027 0.00000 0.00052 -0.00070 1.94932 A37 1.98673 -0.00002 0.00000 0.01544 0.01673 2.00347 A38 1.85443 0.00041 0.00000 -0.01091 -0.01080 1.84362 A39 1.91011 0.00014 0.00000 -0.00914 -0.01204 1.89807 A40 1.84750 -0.00015 0.00000 0.00058 0.00026 1.84776 A41 1.96950 -0.00003 0.00000 0.01570 0.01620 1.98569 A42 1.88844 -0.00035 0.00000 -0.01469 -0.01370 1.87474 A43 1.91841 -0.00019 0.00000 -0.03672 -0.03886 1.87955 A44 1.92807 -0.00029 0.00000 -0.01837 -0.01939 1.90868 A45 1.93442 0.00028 0.00000 0.03817 0.04010 1.97452 A46 1.90923 -0.00005 0.00000 0.00772 0.00885 1.91808 A47 1.94574 0.00006 0.00000 0.02161 0.02246 1.96821 A48 1.82618 0.00020 0.00000 -0.01122 -0.01242 1.81376 A49 1.81836 0.00001 0.00000 0.07900 0.07892 1.89728 A50 1.88763 0.00007 0.00000 0.00397 0.00385 1.89148 A51 1.90747 -0.00013 0.00000 0.00101 0.00099 1.90845 A52 2.03001 0.00001 0.00000 -0.00041 -0.00040 2.02961 A53 1.86017 0.00055 0.00000 0.00123 0.00133 1.86150 A54 1.88890 -0.00030 0.00000 -0.00393 -0.00386 1.88504 A55 1.88260 -0.00013 0.00000 -0.00177 -0.00180 1.88080 A56 1.87320 0.00040 0.00000 0.00022 0.00012 1.87332 A57 1.86644 0.00006 0.00000 0.00075 0.00054 1.86698 D1 -1.11705 -0.00026 0.00000 0.01030 0.01116 -1.10589 D2 -1.34269 0.00057 0.00000 0.05808 0.05901 -1.28368 D3 -2.98384 0.00013 0.00000 -0.02103 -0.02108 -3.00492 D4 0.51749 0.00053 0.00000 -0.00423 -0.00515 0.51234 D5 1.82626 -0.00013 0.00000 0.03377 0.03447 1.86073 D6 1.60062 0.00070 0.00000 0.08155 0.08233 1.68295 D7 -0.04053 0.00025 0.00000 0.00244 0.00224 -0.03829 D8 -2.82239 0.00065 0.00000 0.01924 0.01816 -2.80422 D9 -0.09872 0.00044 0.00000 -0.02321 -0.02300 -0.12173 D10 2.85760 0.00061 0.00000 -0.00583 -0.00568 2.85193 D11 -3.04294 0.00031 0.00000 -0.04485 -0.04470 -3.08765 D12 -0.08662 0.00047 0.00000 -0.02747 -0.02737 -0.11399 D13 1.23578 -0.00102 0.00000 -0.05457 -0.05448 1.18130 D14 -0.79737 -0.00026 0.00000 -0.04595 -0.04588 -0.84325 D15 -2.92316 -0.00109 0.00000 -0.05857 -0.05855 -2.98171 D16 1.32687 -0.00033 0.00000 -0.04995 -0.04994 1.27692 D17 -0.90652 -0.00101 0.00000 -0.05740 -0.05750 -0.96403 D18 -2.93968 -0.00025 0.00000 -0.04879 -0.04890 -2.98858 D19 2.23176 0.00027 0.00000 -0.07026 -0.07065 2.16110 D20 -1.99358 0.00052 0.00000 -0.04971 -0.04819 -2.04177 D21 0.03291 0.00035 0.00000 -0.04382 -0.04406 -0.01115 D22 -0.10809 -0.00099 0.00000 0.07535 0.07517 -0.03292 D23 -2.21661 -0.00062 0.00000 0.10145 0.09999 -2.11662 D24 2.05065 -0.00085 0.00000 0.10349 0.10351 2.15417 D25 1.56589 -0.00085 0.00000 0.07315 0.07272 1.63861 D26 -0.54263 -0.00048 0.00000 0.09925 0.09754 -0.44509 D27 -2.55855 -0.00072 0.00000 0.10129 0.10106 -2.45749 D28 2.05043 -0.00103 0.00000 0.05430 0.05190 2.10233 D29 -0.05809 -0.00066 0.00000 0.08040 0.07672 0.01863 D30 -2.07401 -0.00090 0.00000 0.08244 0.08024 -1.99377 D31 -2.90593 -0.00064 0.00000 0.09401 0.09338 -2.81255 D32 1.26873 -0.00027 0.00000 0.12011 0.11820 1.38693 D33 -0.74719 -0.00051 0.00000 0.12215 0.12172 -0.62547 D34 1.15773 0.00037 0.00000 0.03665 0.03638 1.19411 D35 -1.79681 0.00020 0.00000 0.01802 0.01789 -1.77891 D36 1.13942 0.00054 0.00000 0.06887 0.06807 1.20750 D37 -1.81512 0.00037 0.00000 0.05024 0.04959 -1.76553 D38 2.95075 0.00013 0.00000 0.01747 0.01754 2.96829 D39 -0.00379 -0.00004 0.00000 -0.00115 -0.00094 -0.00474 D40 -0.68821 -0.00012 0.00000 -0.00746 -0.00674 -0.69495 D41 2.64044 -0.00028 0.00000 -0.02609 -0.02522 2.61521 D42 -0.76825 -0.00062 0.00000 -0.07127 -0.07166 -0.83991 D43 1.22015 -0.00071 0.00000 -0.05988 -0.05995 1.16019 D44 -2.91957 -0.00048 0.00000 -0.07507 -0.07549 -2.99505 D45 -0.93117 -0.00058 0.00000 -0.06368 -0.06378 -0.99495 D46 1.27610 -0.00084 0.00000 -0.09561 -0.09693 1.17916 D47 -3.01869 -0.00093 0.00000 -0.08422 -0.08523 -3.10392 D48 -3.00557 -0.00075 0.00000 0.11423 0.11371 -2.89187 D49 -0.97937 -0.00069 0.00000 0.11637 0.11611 -0.86326 D50 1.05582 -0.00081 0.00000 0.08864 0.08868 1.14450 D51 1.44775 -0.00077 0.00000 0.12276 0.12328 1.57103 D52 -2.80924 -0.00071 0.00000 0.12489 0.12568 -2.68355 D53 -0.77404 -0.00083 0.00000 0.09716 0.09825 -0.67579 D54 1.03380 -0.00095 0.00000 0.10874 0.10892 1.14272 D55 3.06000 -0.00089 0.00000 0.11088 0.11132 -3.11186 D56 -1.18799 -0.00102 0.00000 0.08314 0.08389 -1.10410 D57 -0.34116 -0.00107 0.00000 0.09156 0.09151 -0.24965 D58 1.68504 -0.00101 0.00000 0.09370 0.09391 1.77895 D59 -2.56295 -0.00114 0.00000 0.06596 0.06648 -2.49647 D60 0.76348 0.00126 0.00000 0.07202 0.07118 0.83467 D61 -2.88851 0.00055 0.00000 0.00531 0.00519 -2.88332 D62 -0.28205 0.00097 0.00000 0.06365 0.06419 -0.21785 D63 1.61036 0.00099 0.00000 0.07580 0.07495 1.68531 D64 -2.15517 0.00038 0.00000 0.03481 0.03490 -2.12026 D65 -1.89101 0.00032 0.00000 -0.02059 -0.01843 -1.90944 D66 0.00139 0.00034 0.00000 -0.00844 -0.00767 -0.00628 D67 2.51905 -0.00027 0.00000 -0.04943 -0.04773 2.47133 D68 1.75383 0.00064 0.00000 0.04121 0.04198 1.79581 D69 -2.63696 0.00065 0.00000 0.05336 0.05274 -2.58421 D70 -0.11929 0.00004 0.00000 0.01238 0.01269 -0.10660 D71 1.97952 -0.00024 0.00000 -0.02358 -0.02389 1.95563 D72 -2.74792 0.00049 0.00000 0.04919 0.05081 -2.69711 D73 0.01253 -0.00016 0.00000 -0.01535 -0.01554 -0.00301 D74 -0.04615 -0.00055 0.00000 0.06061 0.06209 0.01594 D75 1.13773 -0.00188 0.00000 0.00221 0.00349 1.14122 D76 -1.83561 0.00042 0.00000 -0.02059 -0.01925 -1.85486 D77 0.17679 0.00010 0.00000 -0.00437 -0.00469 0.17210 D78 2.82258 -0.00059 0.00000 -0.04564 -0.04511 2.77747 D79 -0.61605 0.00135 0.00000 -0.10780 -0.10678 -0.72284 D80 1.50378 0.00083 0.00000 -0.14890 -0.14891 1.35487 D81 -2.76818 0.00109 0.00000 -0.14551 -0.14551 -2.91368 D82 -2.84751 0.00129 0.00000 -0.13315 -0.13204 -2.97955 D83 -0.72767 0.00077 0.00000 -0.17425 -0.17417 -0.90184 D84 1.28355 0.00103 0.00000 -0.17087 -0.17076 1.11279 D85 1.39751 0.00172 0.00000 -0.13362 -0.13288 1.26462 D86 -2.76584 0.00120 0.00000 -0.17472 -0.17501 -2.94085 D87 -0.75462 0.00146 0.00000 -0.17133 -0.17160 -0.92622 D88 0.06315 0.00069 0.00000 -0.08185 -0.08531 -0.02216 D89 -2.05084 0.00114 0.00000 -0.02953 -0.03108 -2.08192 D90 2.14584 0.00098 0.00000 -0.05252 -0.05494 2.09090 D91 -1.95397 0.00007 0.00000 0.00857 0.00860 -1.94537 D92 0.09521 0.00024 0.00000 0.01239 0.01242 0.10763 D93 2.11608 0.00021 0.00000 0.00904 0.00912 2.12520 D94 1.87031 0.00003 0.00000 0.00050 0.00062 1.87093 D95 -0.16571 -0.00028 0.00000 -0.00535 -0.00513 -0.17084 D96 -2.19080 -0.00014 0.00000 -0.00055 -0.00046 -2.19126 Item Value Threshold Converged? Maximum Force 0.004023 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.305292 0.001800 NO RMS Displacement 0.055947 0.001200 NO Predicted change in Energy= 3.757264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736023 0.693556 1.414942 2 6 0 -1.152679 1.301619 0.229704 3 6 0 -0.847784 -1.372387 0.250396 4 6 0 -0.497470 -0.684204 1.420877 5 1 0 -0.445322 1.304955 2.265606 6 1 0 0.068908 -1.156744 2.213414 7 6 0 0.644764 0.849553 -0.859938 8 1 0 0.350186 1.631387 -1.527946 9 6 0 0.607642 -0.553168 -0.991023 10 1 0 0.262941 -1.153081 -1.806800 11 1 0 -0.564565 -2.406300 0.083172 12 1 0 -1.214332 2.387154 0.188199 13 6 0 -2.153249 -0.879317 -0.353740 14 1 0 -2.585981 -1.539544 -1.114686 15 1 0 -2.887438 -0.861770 0.488952 16 6 0 -1.961612 0.573379 -0.828511 17 1 0 -1.404802 0.586624 -1.792844 18 1 0 -2.913977 1.073589 -1.065506 19 6 0 2.427090 -0.016911 0.316879 20 1 0 2.294100 -0.162093 1.396600 21 8 0 1.745816 1.212254 -0.068680 22 8 0 1.772607 -1.096708 -0.397441 23 1 0 3.462688 0.042410 -0.041675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.374190 2.691412 0.000000 4 C 1.398272 2.406592 1.402263 0.000000 5 H 1.087173 2.155287 3.375086 2.161721 0.000000 6 H 2.170041 3.386876 2.177216 1.082678 2.515376 7 C 2.665706 2.149997 2.897854 2.976445 3.341363 8 H 3.274136 2.335955 3.690568 3.843962 3.889785 9 C 3.024636 2.833574 2.080987 2.656258 3.894481 10 H 3.845467 3.489539 2.348161 3.349025 4.809164 11 H 3.378182 3.757128 1.084966 2.181644 4.307046 12 H 2.145216 1.088076 3.777880 3.386241 2.465391 13 C 2.758748 2.469418 1.520637 2.434941 3.814318 14 H 3.848129 3.454555 2.216465 3.394490 4.909171 15 H 2.811598 2.785112 2.116087 2.571373 3.716870 16 C 2.559217 1.518065 2.488103 2.963945 3.522484 17 H 3.278505 2.159974 2.884930 3.572991 4.231739 18 H 3.322729 2.198121 3.461726 3.887344 4.152600 19 C 3.422833 3.815871 3.544931 3.196426 3.714245 20 H 3.148668 3.922293 3.556688 2.840079 3.226737 21 O 2.937636 2.915183 3.675451 3.293579 3.202901 22 O 3.575332 3.834395 2.713327 2.937633 4.216517 23 H 4.491648 4.791751 4.546111 4.283676 4.710638 6 7 8 9 10 6 H 0.000000 7 C 3.715149 0.000000 8 H 4.674459 1.069708 0.000000 9 C 3.304989 1.409321 2.264255 0.000000 10 H 4.024895 2.247860 2.799755 1.069676 0.000000 11 H 2.549629 3.598960 4.442453 2.441734 2.413984 12 H 4.278716 2.630408 2.442141 3.654538 4.323843 13 C 3.406644 3.327777 3.734913 2.852196 2.832720 14 H 4.274485 4.026214 4.341275 3.344767 2.957149 15 H 3.435223 4.150251 4.556963 3.808037 3.908992 16 C 4.045941 2.621155 2.636854 2.810086 2.980998 17 H 4.610993 2.267194 2.059535 2.447851 2.410007 18 H 4.962187 3.571706 3.343613 3.879908 3.949731 19 C 3.233742 2.304852 3.230138 2.304033 3.237968 20 H 2.570602 2.972490 3.943138 2.949206 3.920387 21 O 3.692171 1.403551 2.062258 2.294094 3.288584 22 O 3.118134 2.296489 3.277777 1.415951 2.066050 23 H 4.247486 3.043309 3.797568 3.067126 3.844899 11 12 13 14 15 11 H 0.000000 12 H 4.838432 0.000000 13 C 2.246438 3.441670 0.000000 14 H 2.504446 4.358657 1.096447 0.000000 15 H 2.818859 3.666776 1.117797 1.766892 0.000000 16 C 3.414878 2.209503 1.540278 2.221751 2.156969 17 H 3.630844 2.683788 2.186361 2.525010 3.082636 18 H 4.353024 2.487171 2.213404 2.634097 2.482470 19 C 3.835857 4.365322 4.708819 5.431268 5.384013 20 H 3.864391 4.501998 4.832909 5.658543 5.306760 21 O 4.295911 3.195129 4.433805 5.237460 5.106816 22 O 2.721837 4.626237 3.932113 4.439351 4.749411 23 H 4.714927 5.236906 5.699624 6.343527 6.436086 16 17 18 19 20 16 C 0.000000 17 H 1.113621 0.000000 18 H 1.101533 1.744639 0.000000 19 C 4.573955 4.415720 5.623804 0.000000 20 H 4.858304 4.941154 5.891768 1.097525 0.000000 21 O 3.838036 3.645620 4.767237 1.457271 2.082425 22 O 4.113320 3.857031 5.207741 1.450711 2.089029 23 H 5.506729 5.201464 6.540139 1.097517 1.864418 21 22 23 21 O 0.000000 22 O 2.332404 0.000000 23 H 2.077720 2.068945 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716393 0.688625 1.440213 2 6 0 -1.110940 1.336160 0.268392 3 6 0 -0.904212 -1.347067 0.232960 4 6 0 -0.528477 -0.696770 1.417139 5 1 0 -0.403166 1.271069 2.303111 6 1 0 0.020507 -1.206183 2.199000 7 6 0 0.668322 0.841425 -0.832495 8 1 0 0.402334 1.647304 -1.483714 9 6 0 0.579782 -0.555951 -0.992765 10 1 0 0.213024 -1.125669 -1.820482 11 1 0 -0.659128 -2.386940 0.043885 12 1 0 -1.132794 2.423855 0.249607 13 6 0 -2.190963 -0.794009 -0.359268 14 1 0 -2.647883 -1.421909 -1.133323 15 1 0 -2.923698 -0.767189 0.484445 16 6 0 -1.946410 0.660293 -0.803856 17 1 0 -1.389854 0.673274 -1.768339 18 1 0 -2.879899 1.199885 -1.029278 19 6 0 2.418150 -0.114118 0.323956 20 1 0 2.280338 -0.276850 1.400566 21 8 0 1.782222 1.146956 -0.035104 22 8 0 1.724275 -1.154068 -0.411980 23 1 0 3.455091 -0.085288 -0.034466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9984885 1.0804343 0.9984397 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2647248765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999247 -0.038379 0.001051 0.005642 Ang= -4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.681670251629E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0002 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 -0.000537219 0.001173378 0.004455873 2 6 0.005447013 0.003919243 -0.006146806 3 6 0.004261343 0.001938083 -0.005616194 4 6 0.002854135 0.000005855 0.001974607 5 1 0.000476310 0.000178979 -0.000146228 6 1 -0.000254455 -0.000183606 0.000397361 7 6 -0.004080293 0.004005437 0.006384611 8 1 0.001878244 0.002577772 -0.001847064 9 6 -0.004242996 -0.009206724 0.005621367 10 1 0.000557685 -0.002189901 -0.003009387 11 1 -0.001416466 -0.000617935 0.001214878 12 1 0.001719471 0.000351696 -0.001209118 13 6 0.000856345 0.003420565 -0.000650144 14 1 0.003664344 0.000566973 -0.002615496 15 1 -0.003344278 -0.002314066 -0.003089118 16 6 0.000786774 -0.004887814 0.001114854 17 1 -0.008454745 0.000856589 -0.002803287 18 1 -0.001470268 -0.000580571 0.005212495 19 6 0.000205700 0.000121113 -0.000109431 20 1 -0.000296234 0.000053812 -0.000167467 21 8 0.000950747 -0.000099556 -0.000008367 22 8 0.000346321 0.000930210 0.000873854 23 1 0.000092524 -0.000019530 0.000168207 ------------------------------------------------------------------- Cartesian Forces: Max 0.009206724 RMS 0.002978815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005244715 RMS 0.001250757 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00321 0.00457 0.00541 0.00700 0.00924 Eigenvalues --- 0.00937 0.01212 0.01282 0.01564 0.01636 Eigenvalues --- 0.01753 0.01883 0.02227 0.02325 0.02649 Eigenvalues --- 0.02668 0.02891 0.03098 0.03560 0.04142 Eigenvalues --- 0.04751 0.04833 0.05052 0.05146 0.05477 Eigenvalues --- 0.05744 0.06546 0.06571 0.07155 0.07490 Eigenvalues --- 0.08528 0.08926 0.09432 0.10042 0.10409 Eigenvalues --- 0.10619 0.12015 0.19091 0.20165 0.21367 Eigenvalues --- 0.22404 0.23246 0.23994 0.24735 0.25113 Eigenvalues --- 0.25147 0.26162 0.26557 0.26825 0.27618 Eigenvalues --- 0.28102 0.29350 0.30589 0.31709 0.32662 Eigenvalues --- 0.34140 0.34874 0.42259 0.54260 0.55112 Eigenvalues --- 0.609001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D84 D87 D83 D86 D75 1 0.20251 0.19922 0.19621 0.19293 -0.18556 D82 D85 D81 D54 D51 1 0.18078 0.17749 0.17177 -0.16957 -0.16889 RFO step: Lambda0=9.067760369D-03 Lambda=-2.86240194D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03898764 RMS(Int)= 0.00252799 Iteration 2 RMS(Cart)= 0.00195881 RMS(Int)= 0.00086503 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00086502 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086502 Iteration 1 RMS(Cart)= 0.00007382 RMS(Int)= 0.00006918 Iteration 2 RMS(Cart)= 0.00004002 RMS(Int)= 0.00007713 Iteration 3 RMS(Cart)= 0.00002258 RMS(Int)= 0.00008755 Iteration 4 RMS(Cart)= 0.00001294 RMS(Int)= 0.00009488 Iteration 5 RMS(Cart)= 0.00000747 RMS(Int)= 0.00009946 Iteration 6 RMS(Cart)= 0.00000432 RMS(Int)= 0.00010221 Iteration 7 RMS(Cart)= 0.00000250 RMS(Int)= 0.00010383 Iteration 8 RMS(Cart)= 0.00000145 RMS(Int)= 0.00010478 Iteration 9 RMS(Cart)= 0.00000084 RMS(Int)= 0.00010534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63760 0.00359 0.00000 0.01374 0.01367 2.65127 R2 2.64235 0.00215 0.00000 0.00219 0.00275 2.64511 R3 2.05446 0.00011 0.00000 -0.00018 -0.00018 2.05427 R4 4.06291 -0.00383 0.00000 0.00000 0.00000 4.06290 R5 4.41431 -0.00156 0.00000 0.00671 0.00671 4.42103 R6 2.05617 0.00030 0.00000 -0.00274 -0.00274 2.05343 R7 2.86873 0.00308 0.00000 0.00612 0.00539 2.87412 R8 2.64989 0.00398 0.00000 0.01577 0.01631 2.66620 R9 3.93250 -0.00496 0.00000 0.00000 0.00000 3.93250 R10 4.43738 -0.00102 0.00000 0.06366 0.06319 4.50057 R11 2.05029 0.00003 0.00000 -0.00332 -0.00332 2.04697 R12 2.87359 0.00227 0.00000 0.00028 0.00008 2.87367 R13 2.04597 0.00024 0.00000 -0.00167 -0.00167 2.04429 R14 2.02146 0.00376 0.00000 0.01612 0.01797 2.03943 R15 2.66323 0.00524 0.00000 0.01658 0.01668 2.67991 R16 2.65233 0.00037 0.00000 0.00055 0.00055 2.65288 R17 3.89196 0.00357 0.00000 0.23792 0.23873 4.13068 R18 2.02139 0.00275 0.00000 0.00304 0.00282 2.02422 R19 2.67576 0.00005 0.00000 0.00310 0.00318 2.67894 R20 2.07198 0.00003 0.00000 -0.00343 -0.00343 2.06855 R21 2.11233 -0.00017 0.00000 0.00446 0.00446 2.11679 R22 2.91070 -0.00223 0.00000 -0.01500 -0.01557 2.89513 R23 2.10444 -0.00076 0.00000 -0.00614 -0.00520 2.09924 R24 2.08160 -0.00011 0.00000 -0.00161 -0.00161 2.07999 R25 2.07402 -0.00014 0.00000 -0.00003 -0.00003 2.07400 R26 2.75384 0.00055 0.00000 -0.00277 -0.00286 2.75098 R27 2.74145 0.00073 0.00000 -0.00381 -0.00389 2.73755 R28 2.07401 0.00003 0.00000 0.00032 0.00032 2.07433 A1 2.07578 -0.00059 0.00000 0.00244 0.00152 2.07731 A2 2.09354 0.00029 0.00000 -0.00484 -0.00440 2.08915 A3 2.10039 0.00033 0.00000 0.00236 0.00277 2.10317 A4 1.66012 -0.00082 0.00000 -0.01951 -0.01827 1.64184 A5 2.10411 0.00037 0.00000 -0.02581 -0.02492 2.07920 A6 2.07595 0.00014 0.00000 0.00149 0.00162 2.07757 A7 2.14364 -0.00077 0.00000 -0.01420 -0.01456 2.12908 A8 1.81091 0.00024 0.00000 0.01641 0.01585 1.82676 A9 1.56213 0.00076 0.00000 0.01997 0.01841 1.58054 A10 1.43731 -0.00046 0.00000 -0.00214 -0.00267 1.43464 A11 1.45659 0.00047 0.00000 0.04763 0.04682 1.50342 A12 2.00624 0.00056 0.00000 0.00675 0.00703 2.01327 A13 1.70119 -0.00037 0.00000 -0.01680 -0.01578 1.68541 A14 2.17399 0.00043 0.00000 -0.02342 -0.02262 2.15137 A15 2.13071 -0.00036 0.00000 0.01250 0.01250 2.14321 A16 1.96813 0.00018 0.00000 -0.02324 -0.02315 1.94498 A17 1.67160 0.00022 0.00000 -0.00406 -0.00404 1.66756 A18 1.80881 0.00001 0.00000 0.03324 0.03196 1.84078 A19 1.40047 -0.00036 0.00000 -0.00009 -0.00013 1.40034 A20 1.59854 -0.00011 0.00000 0.03874 0.03783 1.63637 A21 2.06220 0.00023 0.00000 0.00540 0.00542 2.06762 A22 2.02350 0.00017 0.00000 -0.00736 -0.00753 2.01598 A23 2.12047 0.00001 0.00000 0.00626 0.00630 2.12676 A24 2.12646 -0.00016 0.00000 0.00246 0.00253 2.12900 A25 1.80740 0.00086 0.00000 -0.02073 -0.02119 1.78620 A26 1.89208 -0.00043 0.00000 0.02753 0.02840 1.92049 A27 2.29445 -0.00083 0.00000 0.02292 0.02337 2.31782 A28 1.95974 0.00093 0.00000 -0.01969 -0.01975 1.93999 A29 1.90742 -0.00049 0.00000 -0.00347 -0.00342 1.90400 A30 1.02036 0.00045 0.00000 -0.01776 -0.01888 1.00147 A31 1.51498 -0.00008 0.00000 -0.08424 -0.08460 1.43038 A32 1.93345 -0.00023 0.00000 0.01313 0.01278 1.94623 A33 1.74591 0.00037 0.00000 -0.00336 -0.00242 1.74350 A34 2.26222 -0.00077 0.00000 -0.01158 -0.01225 2.24997 A35 1.89801 -0.00055 0.00000 -0.00691 -0.00714 1.89088 A36 1.94932 0.00058 0.00000 -0.01175 -0.01240 1.93691 A37 2.00347 -0.00026 0.00000 0.01455 0.01503 2.01849 A38 1.84362 0.00039 0.00000 -0.00065 0.00008 1.84371 A39 1.89807 0.00083 0.00000 -0.01886 -0.02149 1.87658 A40 1.84776 -0.00014 0.00000 -0.01007 -0.01038 1.83738 A41 1.98569 -0.00016 0.00000 0.02504 0.02647 2.01216 A42 1.87474 -0.00072 0.00000 -0.01345 -0.01336 1.86138 A43 1.87955 0.00169 0.00000 -0.00429 -0.00395 1.87560 A44 1.90868 -0.00001 0.00000 0.02272 0.02222 1.93090 A45 1.97452 -0.00079 0.00000 -0.00266 -0.00351 1.97101 A46 1.91808 -0.00103 0.00000 -0.03165 -0.03276 1.88532 A47 1.96821 -0.00044 0.00000 0.01783 0.01820 1.98641 A48 1.81376 0.00047 0.00000 -0.00259 -0.00083 1.81293 A49 1.89728 -0.00089 0.00000 -0.05476 -0.05650 1.84079 A50 1.89148 -0.00027 0.00000 -0.00144 -0.00146 1.89001 A51 1.90845 -0.00020 0.00000 0.00032 0.00028 1.90873 A52 2.02961 0.00007 0.00000 -0.00105 -0.00105 2.02856 A53 1.86150 0.00104 0.00000 -0.00078 -0.00086 1.86065 A54 1.88504 -0.00027 0.00000 0.00162 0.00168 1.88673 A55 1.88080 -0.00027 0.00000 0.00134 0.00141 1.88221 A56 1.87332 -0.00008 0.00000 0.00524 0.00521 1.87853 A57 1.86698 0.00005 0.00000 0.00627 0.00644 1.87342 D1 -1.10589 -0.00025 0.00000 -0.01733 -0.01671 -1.12260 D2 -1.28368 -0.00034 0.00000 -0.04366 -0.04302 -1.32670 D3 -3.00492 -0.00007 0.00000 -0.02508 -0.02459 -3.02951 D4 0.51234 0.00004 0.00000 -0.00784 -0.00815 0.50419 D5 1.86073 -0.00005 0.00000 -0.01734 -0.01705 1.84369 D6 1.68295 -0.00014 0.00000 -0.04367 -0.04336 1.63959 D7 -0.03829 0.00013 0.00000 -0.02509 -0.02492 -0.06322 D8 -2.80422 0.00024 0.00000 -0.00785 -0.00848 -2.81271 D9 -0.12173 0.00072 0.00000 -0.00888 -0.00905 -0.13078 D10 2.85193 0.00081 0.00000 0.00014 -0.00013 2.85180 D11 -3.08765 0.00052 0.00000 -0.00812 -0.00798 -3.09562 D12 -0.11399 0.00062 0.00000 0.00089 0.00094 -0.11305 D13 1.18130 0.00001 0.00000 0.03369 0.03345 1.21475 D14 -0.84325 0.00033 0.00000 0.03591 0.03587 -0.80739 D15 -2.98171 -0.00006 0.00000 0.03279 0.03280 -2.94891 D16 1.27692 0.00026 0.00000 0.03500 0.03522 1.31214 D17 -0.96403 0.00074 0.00000 0.04688 0.04727 -0.91675 D18 -2.98858 0.00106 0.00000 0.04910 0.04968 -2.93889 D19 2.16110 -0.00010 0.00000 -0.03785 -0.03799 2.12311 D20 -2.04177 -0.00013 0.00000 -0.04193 -0.04174 -2.08351 D21 -0.01115 0.00043 0.00000 -0.04442 -0.04329 -0.05444 D22 -0.03292 -0.00150 0.00000 0.05015 0.05081 0.01790 D23 -2.11662 -0.00125 0.00000 0.07783 0.08009 -2.03653 D24 2.15417 -0.00136 0.00000 0.06809 0.06890 2.22307 D25 1.63861 -0.00203 0.00000 0.03903 0.03999 1.67860 D26 -0.44509 -0.00178 0.00000 0.06671 0.06927 -0.37582 D27 -2.45749 -0.00188 0.00000 0.05697 0.05808 -2.39941 D28 2.10233 -0.00094 0.00000 0.04767 0.04860 2.15093 D29 0.01863 -0.00068 0.00000 0.07535 0.07788 0.09651 D30 -1.99377 -0.00079 0.00000 0.06561 0.06669 -1.92708 D31 -2.81255 -0.00133 0.00000 0.06758 0.06755 -2.74500 D32 1.38693 -0.00108 0.00000 0.09526 0.09683 1.48376 D33 -0.62547 -0.00118 0.00000 0.08552 0.08564 -0.53983 D34 1.19411 0.00016 0.00000 0.00548 0.00497 1.19908 D35 -1.77891 0.00004 0.00000 -0.00396 -0.00436 -1.78327 D36 1.20750 0.00057 0.00000 0.00056 0.00024 1.20773 D37 -1.76553 0.00045 0.00000 -0.00888 -0.00909 -1.77462 D38 2.96829 0.00009 0.00000 -0.00734 -0.00738 2.96091 D39 -0.00474 -0.00003 0.00000 -0.01678 -0.01671 -0.02145 D40 -0.69495 0.00027 0.00000 -0.01714 -0.01693 -0.71188 D41 2.61521 0.00016 0.00000 -0.02659 -0.02626 2.58896 D42 -0.83991 -0.00102 0.00000 0.01832 0.01864 -0.82127 D43 1.16019 -0.00154 0.00000 0.01367 0.01404 1.17423 D44 -2.99505 -0.00062 0.00000 0.00985 0.00983 -2.98522 D45 -0.99495 -0.00114 0.00000 0.00520 0.00523 -0.98972 D46 1.17916 -0.00095 0.00000 -0.00322 -0.00322 1.17594 D47 -3.10392 -0.00147 0.00000 -0.00788 -0.00782 -3.11174 D48 -2.89187 -0.00113 0.00000 0.09384 0.09340 -2.79846 D49 -0.86326 -0.00118 0.00000 0.08892 0.08883 -0.77443 D50 1.14450 -0.00142 0.00000 0.06425 0.06377 1.20827 D51 1.57103 -0.00078 0.00000 0.10488 0.10449 1.67552 D52 -2.68355 -0.00083 0.00000 0.09996 0.09992 -2.58363 D53 -0.67579 -0.00107 0.00000 0.07529 0.07486 -0.60093 D54 1.14272 -0.00163 0.00000 0.10764 0.10713 1.24985 D55 -3.11186 -0.00168 0.00000 0.10272 0.10255 -3.00931 D56 -1.10410 -0.00192 0.00000 0.07805 0.07749 -1.02660 D57 -0.24965 -0.00114 0.00000 0.08724 0.08714 -0.16252 D58 1.77895 -0.00120 0.00000 0.08231 0.08256 1.86152 D59 -2.49647 -0.00144 0.00000 0.05764 0.05750 -2.43897 D60 0.83467 0.00095 0.00000 -0.04382 -0.04217 0.79250 D61 -2.88332 0.00008 0.00000 -0.04844 -0.04604 -2.92936 D62 -0.21785 0.00051 0.00000 -0.03246 -0.03236 -0.25021 D63 1.68531 0.00149 0.00000 0.02384 0.02325 1.70856 D64 -2.12026 0.00047 0.00000 -0.03136 -0.03201 -2.15227 D65 -1.90944 -0.00026 0.00000 -0.02167 -0.02003 -1.92947 D66 -0.00628 0.00072 0.00000 0.03462 0.03558 0.02930 D67 2.47133 -0.00030 0.00000 -0.02057 -0.01967 2.45166 D68 1.79581 0.00024 0.00000 -0.01285 -0.01198 1.78383 D69 -2.58421 0.00122 0.00000 0.04344 0.04363 -2.54058 D70 -0.10660 0.00020 0.00000 -0.01175 -0.01163 -0.11823 D71 1.95563 0.00022 0.00000 0.00419 0.00403 1.95965 D72 -2.69711 0.00059 0.00000 0.00919 0.00833 -2.68879 D73 -0.00301 -0.00032 0.00000 0.01609 0.01612 0.01310 D74 0.01594 -0.00059 0.00000 0.06338 0.06125 0.07720 D75 1.14122 -0.00204 0.00000 0.11014 0.10817 1.24939 D76 -1.85486 0.00024 0.00000 -0.00731 -0.00740 -1.86226 D77 0.17210 -0.00004 0.00000 0.00327 0.00315 0.17525 D78 2.77747 -0.00133 0.00000 -0.04157 -0.04180 2.73567 D79 -0.72284 0.00170 0.00000 -0.07450 -0.07496 -0.79779 D80 1.35487 0.00210 0.00000 -0.06757 -0.06886 1.28602 D81 -2.91368 0.00177 0.00000 -0.08023 -0.08015 -2.99383 D82 -2.97955 0.00147 0.00000 -0.09824 -0.09822 -3.07777 D83 -0.90184 0.00188 0.00000 -0.09130 -0.09212 -0.99396 D84 1.11279 0.00154 0.00000 -0.10396 -0.10342 1.00937 D85 1.26462 0.00220 0.00000 -0.09142 -0.09162 1.17301 D86 -2.94085 0.00260 0.00000 -0.08448 -0.08552 -3.02637 D87 -0.92622 0.00227 0.00000 -0.09714 -0.09681 -1.02303 D88 -0.02216 0.00085 0.00000 -0.08804 -0.08480 -0.10697 D89 -2.08192 -0.00060 0.00000 -0.07770 -0.07351 -2.15543 D90 2.09090 0.00017 0.00000 -0.08122 -0.07808 2.01282 D91 -1.94537 0.00017 0.00000 -0.01301 -0.01304 -1.95841 D92 0.10763 0.00035 0.00000 -0.01379 -0.01392 0.09371 D93 2.12520 0.00043 0.00000 -0.01185 -0.01190 2.11330 D94 1.87093 -0.00019 0.00000 0.00397 0.00398 1.87490 D95 -0.17084 -0.00034 0.00000 0.00593 0.00603 -0.16481 D96 -2.19126 -0.00042 0.00000 0.00379 0.00382 -2.18744 Item Value Threshold Converged? Maximum Force 0.004729 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.207328 0.001800 NO RMS Displacement 0.039915 0.001200 NO Predicted change in Energy= 3.696571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746052 0.690524 1.399338 2 6 0 -1.169583 1.299586 0.208520 3 6 0 -0.849475 -1.374544 0.226519 4 6 0 -0.492444 -0.686027 1.405117 5 1 0 -0.463530 1.307205 2.248819 6 1 0 0.076579 -1.158426 2.194628 7 6 0 0.662246 0.881652 -0.836572 8 1 0 0.395127 1.703372 -1.483204 9 6 0 0.606453 -0.526534 -0.994818 10 1 0 0.291215 -1.096059 -1.845505 11 1 0 -0.560680 -2.401079 0.036340 12 1 0 -1.265076 2.381472 0.174455 13 6 0 -2.178394 -0.881540 -0.324290 14 1 0 -2.685876 -1.561059 -1.016338 15 1 0 -2.859947 -0.798576 0.560784 16 6 0 -1.961536 0.542399 -0.846314 17 1 0 -1.387181 0.476910 -1.794923 18 1 0 -2.891054 1.056076 -1.135511 19 6 0 2.437123 -0.031510 0.322742 20 1 0 2.308843 -0.200280 1.399585 21 8 0 1.762488 1.209689 -0.028714 22 8 0 1.770519 -1.087391 -0.411658 23 1 0 3.471744 0.028391 -0.039048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402991 0.000000 3 C 2.377122 2.693282 0.000000 4 C 1.399729 2.415165 1.410893 0.000000 5 H 1.087075 2.159025 3.380892 2.164635 0.000000 6 H 2.174356 3.396965 2.185803 1.081793 2.524677 7 C 2.649363 2.149996 2.916485 2.969191 3.311813 8 H 3.261472 2.339507 3.734402 3.852195 3.849966 9 C 3.007072 2.817275 2.080988 2.644371 3.876679 10 H 3.846662 3.477365 2.381599 3.368797 4.807162 11 H 3.383805 3.754376 1.083210 2.195361 4.319245 12 H 2.151519 1.086626 3.779299 3.394266 2.469719 13 C 2.737496 2.461483 1.520681 2.423118 3.788437 14 H 3.829887 3.461606 2.225276 3.382347 4.881292 15 H 2.718298 2.717297 2.117894 2.516076 3.609237 16 C 2.557791 1.520920 2.462178 2.955706 3.522612 17 H 3.264963 2.176678 2.793428 3.520402 4.230174 18 H 3.340677 2.197539 3.454141 3.904234 4.172484 19 C 3.437004 3.846192 3.551722 3.190970 3.730378 20 H 3.182124 3.970855 3.567906 2.843095 3.267991 21 O 2.932855 2.943026 3.683172 3.276328 3.186192 22 O 3.574048 3.837510 2.711843 2.929635 4.219384 23 H 4.505238 4.818624 4.551009 4.279110 4.728221 6 7 8 9 10 6 H 0.000000 7 C 3.700419 0.000000 8 H 4.670954 1.079217 0.000000 9 C 3.294331 1.418147 2.292523 0.000000 10 H 4.046311 2.250989 2.824690 1.071169 0.000000 11 H 2.570699 3.610242 4.479856 2.437090 2.443389 12 H 4.290923 2.643143 2.442116 3.650523 4.312251 13 C 3.392125 3.382383 3.827253 2.886349 2.908451 14 H 4.254830 4.148382 4.512988 3.451107 3.125191 15 H 3.379664 4.145071 4.586190 3.809178 3.975997 16 C 4.036588 2.645642 2.703211 2.785541 2.959361 17 H 4.553398 2.298348 2.185863 2.371001 2.300827 18 H 4.980030 3.570116 3.367323 3.841484 3.906740 19 C 3.216530 2.308260 3.231255 2.309191 3.231018 20 H 2.556001 2.980312 3.949263 2.955967 3.924774 21 O 3.659714 1.403843 2.056439 2.298748 3.283572 22 O 3.109213 2.299120 3.290634 1.417634 2.060177 23 H 4.233791 3.042594 3.789026 3.071047 3.826674 11 12 13 14 15 11 H 0.000000 12 H 4.836120 0.000000 13 C 2.248566 3.424930 0.000000 14 H 2.515994 4.356629 1.094630 0.000000 15 H 2.851261 3.578487 1.120158 1.760396 0.000000 16 C 3.377209 2.215675 1.532037 2.231168 2.141326 17 H 3.509908 2.742392 2.152712 2.538922 3.057002 18 H 4.330797 2.473154 2.218180 2.627869 2.513587 19 C 3.831933 4.421623 4.737531 5.511604 5.357612 20 H 3.864727 4.575947 4.855013 5.712760 5.270478 21 O 4.294065 3.252768 4.471147 5.332953 5.074204 22 O 2.713110 4.646653 3.955239 4.522107 4.740282 23 H 4.708339 5.293396 5.730043 6.434107 6.413578 16 17 18 19 20 16 C 0.000000 17 H 1.110870 0.000000 18 H 1.100683 1.741232 0.000000 19 C 4.587403 4.400943 5.630170 0.000000 20 H 4.881780 4.931943 5.919804 1.097511 0.000000 21 O 3.870672 3.684681 4.785817 1.455757 2.080037 22 O 4.095531 3.785701 5.181571 1.448651 2.087429 23 H 5.516920 5.185886 6.537856 1.097688 1.863945 21 22 23 21 O 0.000000 22 O 2.328795 0.000000 23 H 2.077769 2.068327 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718254 0.697370 1.423180 2 6 0 -1.119417 1.342254 0.243528 3 6 0 -0.912986 -1.342995 0.219146 4 6 0 -0.523255 -0.688613 1.406796 5 1 0 -0.407077 1.288259 2.280939 6 1 0 0.027767 -1.196903 2.186727 7 6 0 0.689640 0.863367 -0.814990 8 1 0 0.455531 1.705612 -1.447862 9 6 0 0.573646 -0.538562 -0.994660 10 1 0 0.231780 -1.080937 -1.852774 11 1 0 -0.668618 -2.377766 0.012077 12 1 0 -1.169037 2.427613 0.226481 13 6 0 -2.221569 -0.785633 -0.318838 14 1 0 -2.759660 -1.432209 -1.019276 15 1 0 -2.896122 -0.687625 0.570053 16 6 0 -1.946189 0.635776 -0.819737 17 1 0 -1.378203 0.560755 -1.771470 18 1 0 -2.854009 1.192805 -1.097380 19 6 0 2.427923 -0.142070 0.323223 20 1 0 2.296085 -0.321961 1.397834 21 8 0 1.805417 1.131906 -0.006470 22 8 0 1.714751 -1.157226 -0.424731 23 1 0 3.462977 -0.120446 -0.041626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0158880 1.0742920 0.9916700 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0824690121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000667 -0.000137 0.002438 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108572304022E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0003 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 -0.000123689 -0.001565227 0.002932522 2 6 0.010147396 -0.000337451 -0.005379507 3 6 0.008694675 0.005299736 -0.003570322 4 6 0.001575127 0.002724048 -0.000609747 5 1 0.000293181 -0.000146144 -0.000191902 6 1 -0.000292770 0.000014701 0.000112766 7 6 -0.009149775 0.004642538 0.005465112 8 1 0.002204627 -0.002616048 0.000132005 9 6 -0.004393562 -0.006790640 0.006299036 10 1 -0.000247427 -0.001838836 -0.002045021 11 1 -0.001146900 -0.000822128 0.001943308 12 1 0.002136809 0.000227757 -0.001556152 13 6 -0.000789875 0.001831445 0.002961973 14 1 0.004503201 0.000581541 -0.004148973 15 1 -0.004402892 -0.003857895 -0.002872880 16 6 0.000767971 -0.001295843 -0.001137680 17 1 -0.006709861 0.004148250 -0.004274556 18 1 -0.002257735 -0.000708032 0.005343191 19 6 -0.000373665 -0.000137193 0.000423145 20 1 -0.000203370 -0.000021463 -0.000002813 21 8 -0.000331741 0.000638120 -0.000427102 22 8 0.000068750 0.000002621 0.000511771 23 1 0.000031526 0.000026143 0.000091828 ------------------------------------------------------------------- Cartesian Forces: Max 0.010147396 RMS 0.003308084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006914309 RMS 0.001283504 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00367 0.00481 0.00544 0.00694 0.00933 Eigenvalues --- 0.00964 0.01199 0.01285 0.01562 0.01635 Eigenvalues --- 0.01755 0.01883 0.02229 0.02317 0.02638 Eigenvalues --- 0.02657 0.02880 0.03060 0.03548 0.04118 Eigenvalues --- 0.04740 0.04809 0.05013 0.05135 0.05432 Eigenvalues --- 0.05743 0.06518 0.06533 0.07152 0.07474 Eigenvalues --- 0.08527 0.08924 0.09296 0.10040 0.10404 Eigenvalues --- 0.10592 0.11939 0.19018 0.20019 0.21181 Eigenvalues --- 0.22347 0.23217 0.23990 0.24712 0.25112 Eigenvalues --- 0.25146 0.26157 0.26525 0.26811 0.27617 Eigenvalues --- 0.28100 0.29265 0.30549 0.31571 0.32665 Eigenvalues --- 0.34135 0.34672 0.42237 0.54197 0.55035 Eigenvalues --- 0.608471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D83 D84 D86 D87 D80 1 0.21628 0.20824 0.20694 0.19891 0.19601 D32 D81 D23 D33 D24 1 -0.18828 0.18798 -0.18016 -0.17748 -0.16937 RFO step: Lambda0=1.145460624D-02 Lambda=-2.12250960D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.06957112 RMS(Int)= 0.00333749 Iteration 2 RMS(Cart)= 0.00356691 RMS(Int)= 0.00137430 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00137428 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137428 Iteration 1 RMS(Cart)= 0.00020562 RMS(Int)= 0.00013528 Iteration 2 RMS(Cart)= 0.00008174 RMS(Int)= 0.00015038 Iteration 3 RMS(Cart)= 0.00003872 RMS(Int)= 0.00016740 Iteration 4 RMS(Cart)= 0.00002079 RMS(Int)= 0.00017844 Iteration 5 RMS(Cart)= 0.00001176 RMS(Int)= 0.00018505 Iteration 6 RMS(Cart)= 0.00000676 RMS(Int)= 0.00018893 Iteration 7 RMS(Cart)= 0.00000390 RMS(Int)= 0.00019118 Iteration 8 RMS(Cart)= 0.00000225 RMS(Int)= 0.00019249 Iteration 9 RMS(Cart)= 0.00000130 RMS(Int)= 0.00019325 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00019368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65127 0.00189 0.00000 0.01627 0.01626 2.66753 R2 2.64511 -0.00184 0.00000 -0.01555 -0.01626 2.62884 R3 2.05427 -0.00016 0.00000 -0.00021 -0.00021 2.05406 R4 4.06290 -0.00663 0.00000 0.00000 0.00001 4.06292 R5 4.42103 -0.00299 0.00000 0.09397 0.09407 4.51510 R6 2.05343 0.00009 0.00000 -0.00183 -0.00183 2.05159 R7 2.87412 0.00268 0.00000 0.01203 0.01133 2.88546 R8 2.66620 0.00079 0.00000 0.01537 0.01485 2.68106 R9 3.93250 -0.00691 0.00000 0.00000 -0.00001 3.93249 R10 4.50057 -0.00187 0.00000 0.08054 0.08204 4.58261 R11 2.04697 0.00013 0.00000 -0.00408 -0.00408 2.04289 R12 2.87367 0.00312 0.00000 0.01396 0.01328 2.88695 R13 2.04429 -0.00008 0.00000 -0.00197 -0.00197 2.04232 R14 2.03943 0.00067 0.00000 -0.00589 -0.00720 2.03222 R15 2.67991 0.00276 0.00000 0.01959 0.01959 2.69950 R16 2.65288 -0.00056 0.00000 -0.00339 -0.00342 2.64946 R17 4.13068 0.00110 0.00000 -0.11394 -0.11210 4.01858 R18 2.02422 0.00252 0.00000 0.00311 0.00382 2.02804 R19 2.67894 -0.00013 0.00000 0.00171 0.00152 2.68046 R20 2.06855 0.00017 0.00000 -0.00241 -0.00241 2.06614 R21 2.11679 0.00012 0.00000 0.00336 0.00336 2.12015 R22 2.89513 0.00028 0.00000 -0.00150 -0.00045 2.89468 R23 2.09924 0.00013 0.00000 0.00946 0.01002 2.10926 R24 2.07999 0.00017 0.00000 -0.01058 -0.01058 2.06941 R25 2.07400 0.00002 0.00000 -0.00046 -0.00046 2.07354 R26 2.75098 0.00060 0.00000 -0.00165 -0.00139 2.74960 R27 2.73755 0.00042 0.00000 -0.00156 -0.00134 2.73621 R28 2.07433 0.00000 0.00000 0.00112 0.00112 2.07545 A1 2.07731 -0.00016 0.00000 0.00771 0.00673 2.08404 A2 2.08915 0.00025 0.00000 -0.01075 -0.01031 2.07883 A3 2.10317 -0.00010 0.00000 0.00394 0.00442 2.10758 A4 1.64184 -0.00082 0.00000 -0.01272 -0.01157 1.63027 A5 2.07920 -0.00009 0.00000 -0.00759 -0.00869 2.07051 A6 2.07757 0.00007 0.00000 -0.01521 -0.01585 2.06172 A7 2.12908 0.00027 0.00000 0.01044 0.01078 2.13986 A8 1.82676 -0.00028 0.00000 0.04017 0.04104 1.86780 A9 1.58054 0.00111 0.00000 -0.00763 -0.00998 1.57056 A10 1.43464 -0.00041 0.00000 0.06917 0.07129 1.50593 A11 1.50342 0.00031 0.00000 -0.04190 -0.04340 1.46002 A12 2.01327 -0.00033 0.00000 -0.00158 -0.00118 2.01209 A13 1.68541 -0.00056 0.00000 -0.05281 -0.05179 1.63362 A14 2.15137 0.00023 0.00000 -0.06293 -0.06527 2.08610 A15 2.14321 -0.00052 0.00000 0.01600 0.01487 2.15808 A16 1.94498 0.00075 0.00000 -0.02293 -0.02148 1.92349 A17 1.66756 0.00019 0.00000 0.00149 0.00195 1.66950 A18 1.84078 0.00022 0.00000 0.06641 0.06349 1.90426 A19 1.40034 -0.00017 0.00000 -0.03531 -0.03342 1.36692 A20 1.63637 -0.00030 0.00000 0.11752 0.11703 1.75340 A21 2.06762 -0.00018 0.00000 0.00064 0.00090 2.06852 A22 2.01598 0.00055 0.00000 -0.01333 -0.01464 2.00134 A23 2.12676 -0.00029 0.00000 0.01405 0.01452 2.14128 A24 2.12900 -0.00027 0.00000 0.00156 0.00221 2.13121 A25 1.78620 0.00048 0.00000 -0.01357 -0.01471 1.77150 A26 1.92049 -0.00137 0.00000 -0.03095 -0.03010 1.89038 A27 2.31782 -0.00073 0.00000 -0.01973 -0.02135 2.29647 A28 1.93999 0.00059 0.00000 0.00971 0.01108 1.95107 A29 1.90400 -0.00030 0.00000 0.00224 0.00213 1.90613 A30 1.00147 0.00088 0.00000 -0.00349 -0.00663 0.99484 A31 1.43038 0.00092 0.00000 -0.02860 -0.02981 1.40058 A32 1.94623 0.00007 0.00000 0.02225 0.01855 1.96478 A33 1.74350 -0.00095 0.00000 0.00737 0.00915 1.75265 A34 2.24997 -0.00129 0.00000 -0.03175 -0.03009 2.21988 A35 1.89088 0.00009 0.00000 -0.00634 -0.00637 1.88451 A36 1.93691 0.00054 0.00000 -0.01376 -0.01751 1.91940 A37 2.01849 0.00020 0.00000 0.01327 0.01543 2.03392 A38 1.84371 0.00036 0.00000 0.00709 0.00690 1.85061 A39 1.87658 -0.00013 0.00000 -0.01831 -0.02158 1.85501 A40 1.83738 -0.00038 0.00000 -0.02425 -0.02479 1.81259 A41 2.01216 -0.00033 0.00000 0.02011 0.02053 2.03270 A42 1.86138 0.00036 0.00000 0.00048 0.00214 1.86353 A43 1.87560 0.00010 0.00000 -0.03906 -0.04158 1.83402 A44 1.93090 -0.00021 0.00000 -0.02116 -0.02560 1.90530 A45 1.97101 0.00018 0.00000 0.04379 0.04658 2.01760 A46 1.88532 -0.00016 0.00000 -0.02858 -0.02675 1.85856 A47 1.98641 -0.00024 0.00000 0.04276 0.04292 2.02933 A48 1.81293 0.00030 0.00000 -0.00066 -0.00133 1.81160 A49 1.84079 -0.00088 0.00000 0.04801 0.04385 1.88463 A50 1.89001 -0.00005 0.00000 0.00295 0.00248 1.89249 A51 1.90873 -0.00007 0.00000 -0.00132 -0.00145 1.90728 A52 2.02856 0.00006 0.00000 -0.00100 -0.00100 2.02756 A53 1.86065 0.00072 0.00000 0.00333 0.00327 1.86392 A54 1.88673 -0.00033 0.00000 -0.00383 -0.00332 1.88341 A55 1.88221 -0.00027 0.00000 0.00024 0.00040 1.88261 A56 1.87853 -0.00010 0.00000 0.00261 0.00211 1.88064 A57 1.87342 -0.00048 0.00000 0.00906 0.00815 1.88158 D1 -1.12260 -0.00033 0.00000 -0.03042 -0.02928 -1.15188 D2 -1.32670 -0.00007 0.00000 0.01030 0.01160 -1.31510 D3 -3.02951 0.00048 0.00000 -0.06574 -0.06602 -3.09553 D4 0.50419 0.00050 0.00000 -0.04635 -0.04745 0.45673 D5 1.84369 -0.00040 0.00000 -0.02424 -0.02342 1.82026 D6 1.63959 -0.00014 0.00000 0.01648 0.01745 1.65704 D7 -0.06322 0.00041 0.00000 -0.05956 -0.06017 -0.12338 D8 -2.81271 0.00043 0.00000 -0.04017 -0.04160 -2.85430 D9 -0.13078 0.00045 0.00000 0.00623 0.00616 -0.12462 D10 2.85180 0.00037 0.00000 0.02192 0.02127 2.87306 D11 -3.09562 0.00049 0.00000 0.00151 0.00171 -3.09391 D12 -0.11305 0.00040 0.00000 0.01720 0.01682 -0.09623 D13 1.21475 -0.00060 0.00000 -0.06196 -0.06138 1.15337 D14 -0.80739 0.00008 0.00000 -0.04460 -0.04466 -0.85204 D15 -2.94891 -0.00088 0.00000 -0.07279 -0.07245 -3.02136 D16 1.31214 -0.00020 0.00000 -0.05543 -0.05573 1.25641 D17 -0.91675 -0.00093 0.00000 -0.07104 -0.07086 -0.98761 D18 -2.93889 -0.00025 0.00000 -0.05368 -0.05413 -2.99302 D19 2.12311 0.00096 0.00000 -0.09280 -0.09297 2.03014 D20 -2.08351 0.00081 0.00000 -0.07270 -0.07191 -2.15542 D21 -0.05444 0.00047 0.00000 -0.07640 -0.07696 -0.13140 D22 0.01790 -0.00121 0.00000 0.09760 0.09744 0.11534 D23 -2.03653 -0.00096 0.00000 0.16676 0.16426 -1.87226 D24 2.22307 -0.00131 0.00000 0.15407 0.15422 2.37729 D25 1.67860 -0.00146 0.00000 0.07848 0.07801 1.75661 D26 -0.37582 -0.00121 0.00000 0.14764 0.14483 -0.23099 D27 -2.39941 -0.00156 0.00000 0.13495 0.13479 -2.26463 D28 2.15093 -0.00102 0.00000 0.06247 0.06016 2.21109 D29 0.09651 -0.00077 0.00000 0.13163 0.12698 0.22349 D30 -1.92708 -0.00112 0.00000 0.11894 0.11694 -1.81014 D31 -2.74500 -0.00127 0.00000 0.11931 0.11870 -2.62630 D32 1.48376 -0.00102 0.00000 0.18847 0.18553 1.66929 D33 -0.53983 -0.00137 0.00000 0.17578 0.17549 -0.36434 D34 1.19908 0.00003 0.00000 0.03119 0.03015 1.22923 D35 -1.78327 0.00012 0.00000 0.01423 0.01390 -1.76938 D36 1.20773 0.00022 0.00000 0.08765 0.08507 1.29281 D37 -1.77462 0.00031 0.00000 0.07068 0.06882 -1.70580 D38 2.96091 -0.00024 0.00000 0.00103 0.00031 2.96121 D39 -0.02145 -0.00015 0.00000 -0.01593 -0.01595 -0.03739 D40 -0.71188 -0.00015 0.00000 -0.01209 -0.01154 -0.72341 D41 2.58896 -0.00007 0.00000 -0.02905 -0.02779 2.56116 D42 -0.82127 -0.00078 0.00000 -0.10679 -0.10761 -0.92888 D43 1.17423 -0.00113 0.00000 -0.10200 -0.10301 1.07123 D44 -2.98522 -0.00018 0.00000 -0.11321 -0.11385 -3.09907 D45 -0.98972 -0.00053 0.00000 -0.10843 -0.10925 -1.09896 D46 1.17594 -0.00012 0.00000 -0.13334 -0.13547 1.04047 D47 -3.11174 -0.00048 0.00000 -0.12856 -0.13087 3.04057 D48 -2.79846 -0.00159 0.00000 0.10347 0.10266 -2.69581 D49 -0.77443 -0.00170 0.00000 0.08548 0.08502 -0.68941 D50 1.20827 -0.00118 0.00000 0.08121 0.08107 1.28934 D51 1.67552 -0.00134 0.00000 0.14107 0.14143 1.81695 D52 -2.58363 -0.00145 0.00000 0.12308 0.12380 -2.45984 D53 -0.60093 -0.00093 0.00000 0.11881 0.11985 -0.48108 D54 1.24985 -0.00198 0.00000 0.11972 0.12077 1.37061 D55 -3.00931 -0.00210 0.00000 0.10174 0.10313 -2.90617 D56 -1.02660 -0.00158 0.00000 0.09747 0.09918 -0.92742 D57 -0.16252 -0.00164 0.00000 0.09661 0.09672 -0.06579 D58 1.86152 -0.00175 0.00000 0.07863 0.07909 1.94061 D59 -2.43897 -0.00123 0.00000 0.07436 0.07514 -2.36383 D60 0.79250 0.00149 0.00000 0.02267 0.02289 0.81540 D61 -2.92936 0.00052 0.00000 0.00865 0.00860 -2.92076 D62 -0.25021 0.00045 0.00000 0.09050 0.09085 -0.15936 D63 1.70856 0.00214 0.00000 0.15618 0.15480 1.86336 D64 -2.15227 0.00148 0.00000 0.07436 0.07437 -2.07790 D65 -1.92947 -0.00174 0.00000 0.03767 0.03889 -1.89058 D66 0.02930 -0.00004 0.00000 0.10335 0.10284 0.13214 D67 2.45166 -0.00070 0.00000 0.02153 0.02241 2.47407 D68 1.78383 -0.00100 0.00000 0.04950 0.05052 1.83435 D69 -2.54058 0.00070 0.00000 0.11518 0.11447 -2.42611 D70 -0.11823 0.00004 0.00000 0.03336 0.03404 -0.08419 D71 1.95965 -0.00063 0.00000 -0.02939 -0.03016 1.92949 D72 -2.68879 0.00064 0.00000 0.02045 0.02118 -2.66760 D73 0.01310 -0.00033 0.00000 0.00143 0.00112 0.01422 D74 0.07720 -0.00062 0.00000 0.10923 0.11120 0.18839 D75 1.24939 -0.00346 0.00000 0.07831 0.08035 1.32974 D76 -1.86226 0.00050 0.00000 -0.08000 -0.07765 -1.93990 D77 0.17525 0.00018 0.00000 -0.05413 -0.05508 0.12017 D78 2.73567 -0.00114 0.00000 -0.12887 -0.12727 2.60841 D79 -0.79779 0.00225 0.00000 -0.10361 -0.10137 -0.89916 D80 1.28602 0.00197 0.00000 -0.16573 -0.16506 1.12095 D81 -2.99383 0.00210 0.00000 -0.16070 -0.16034 3.12902 D82 -3.07777 0.00235 0.00000 -0.12206 -0.12011 3.08530 D83 -0.99396 0.00207 0.00000 -0.18418 -0.18380 -1.17777 D84 1.00937 0.00221 0.00000 -0.17915 -0.17908 0.83029 D85 1.17301 0.00277 0.00000 -0.10366 -0.10232 1.07068 D86 -3.02637 0.00249 0.00000 -0.16578 -0.16601 3.09080 D87 -1.02303 0.00262 0.00000 -0.16075 -0.16129 -1.18432 D88 -0.10697 0.00098 0.00000 -0.15237 -0.15626 -0.26323 D89 -2.15543 0.00107 0.00000 -0.07642 -0.07938 -2.23481 D90 2.01282 0.00127 0.00000 -0.11172 -0.11522 1.89759 D91 -1.95841 0.00019 0.00000 -0.03585 -0.03577 -1.99418 D92 0.09371 0.00047 0.00000 -0.03413 -0.03446 0.05925 D93 2.11330 0.00036 0.00000 -0.03403 -0.03397 2.07933 D94 1.87490 -0.00014 0.00000 0.05771 0.05815 1.93306 D95 -0.16481 -0.00045 0.00000 0.05310 0.05419 -0.11062 D96 -2.18744 -0.00030 0.00000 0.05574 0.05620 -2.13124 Item Value Threshold Converged? Maximum Force 0.003310 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.321988 0.001800 NO RMS Displacement 0.069086 0.001200 NO Predicted change in Energy= 9.171146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706153 0.626225 1.386935 2 6 0 -1.163256 1.271068 0.217390 3 6 0 -0.891877 -1.396424 0.174524 4 6 0 -0.479080 -0.746081 1.365957 5 1 0 -0.387956 1.229408 2.233346 6 1 0 0.089820 -1.255290 2.130859 7 6 0 0.654561 0.881018 -0.862387 8 1 0 0.388188 1.656373 -1.558352 9 6 0 0.621226 -0.542959 -0.971166 10 1 0 0.413333 -1.121663 -1.850724 11 1 0 -0.642888 -2.420540 -0.066033 12 1 0 -1.291930 2.348741 0.244118 13 6 0 -2.239949 -0.845762 -0.287385 14 1 0 -2.856265 -1.511402 -0.897713 15 1 0 -2.848182 -0.694571 0.643173 16 6 0 -1.960780 0.545671 -0.863920 17 1 0 -1.310898 0.393349 -1.758513 18 1 0 -2.825574 1.089158 -1.258846 19 6 0 2.428826 0.043373 0.352999 20 1 0 2.321320 -0.069920 1.439097 21 8 0 1.736500 1.256775 -0.053734 22 8 0 1.765385 -1.059312 -0.310679 23 1 0 3.457137 0.097020 -0.028996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411595 0.000000 3 C 2.365490 2.681604 0.000000 4 C 1.391123 2.419957 1.418754 0.000000 5 H 1.086964 2.160302 3.374563 2.159449 0.000000 6 H 2.174188 3.407939 2.193375 1.080748 2.532291 7 C 2.641195 2.150003 2.941666 2.982970 3.285084 8 H 3.306584 2.389287 3.736442 3.882721 3.893799 9 C 2.947806 2.808511 2.080983 2.591153 3.798503 10 H 3.845880 3.533820 2.425014 3.359241 4.780086 11 H 3.376076 3.738860 1.081053 2.209353 4.321371 12 H 2.148541 1.085657 3.767114 3.390748 2.455015 13 C 2.706035 2.427970 1.527706 2.417465 3.753704 14 H 3.796320 3.442655 2.240922 3.370598 4.838194 15 H 2.624114 2.623739 2.130577 2.477441 3.504719 16 C 2.578163 1.526918 2.447989 2.972610 3.540385 17 H 3.211509 2.167114 2.667489 3.428197 4.181597 18 H 3.421463 2.230620 3.460036 3.970356 4.261109 19 C 3.352138 3.798510 3.623802 3.178874 3.588404 20 H 3.106916 3.928496 3.699107 2.881802 3.107936 21 O 2.905111 2.912438 3.741649 3.306925 3.121666 22 O 3.439684 3.779744 2.722152 2.819016 4.043165 23 H 4.429209 4.773586 4.602795 4.260342 4.602742 6 7 8 9 10 6 H 0.000000 7 C 3.720520 0.000000 8 H 4.709255 1.075406 0.000000 9 C 3.226820 1.428514 2.288265 0.000000 10 H 3.996939 2.246270 2.793492 1.073192 0.000000 11 H 2.592489 3.635634 4.462214 2.437736 2.446999 12 H 4.296285 2.677199 2.559505 3.674100 4.397726 13 C 3.382815 3.419150 3.844885 2.957291 3.091933 14 H 4.232878 4.248626 4.582327 3.610571 3.427885 15 H 3.340580 4.125336 4.565932 3.829604 4.127881 16 C 4.051805 2.636753 2.689525 2.804170 3.064342 17 H 4.450533 2.214473 2.126543 2.286852 2.297115 18 H 5.048372 3.508823 3.277148 3.824525 3.965925 19 C 3.212205 2.307993 3.227885 2.316164 3.205607 20 H 2.619777 2.996531 3.962548 2.987214 3.945820 21 O 3.714092 1.402036 2.059490 2.307501 3.261428 22 O 2.967665 2.302866 3.290639 1.418437 2.050286 23 H 4.222859 3.027148 3.766824 3.056084 3.750817 11 12 13 14 15 11 H 0.000000 12 H 4.823224 0.000000 13 C 2.253780 3.374328 0.000000 14 H 2.533231 4.318753 1.093353 0.000000 15 H 2.888816 3.441354 1.121937 1.744020 0.000000 16 C 3.342434 2.219498 1.531801 2.243788 2.144064 17 H 3.350925 2.799009 2.136060 2.599465 3.052034 18 H 4.301731 2.489481 2.242902 2.625694 2.607657 19 C 3.960035 4.378425 4.795635 5.649230 5.336251 20 H 4.071530 4.509265 4.938405 5.860540 5.267583 21 O 4.379987 3.233032 4.504154 5.428498 5.031177 22 O 2.777152 4.611920 4.011091 4.680667 4.725238 23 H 4.811412 5.262934 5.780345 6.572727 6.390264 16 17 18 19 20 16 C 0.000000 17 H 1.116175 0.000000 18 H 1.095086 1.740132 0.000000 19 C 4.582776 4.308887 5.594679 0.000000 20 H 4.900941 4.861310 5.925612 1.097269 0.000000 21 O 3.851227 3.597000 4.721537 1.455024 2.081028 22 O 4.094674 3.697291 5.156728 1.447942 2.085587 23 H 5.500201 5.080669 6.478373 1.098281 1.863664 21 22 23 21 O 0.000000 22 O 2.330475 0.000000 23 H 2.075147 2.068447 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641473 0.500300 1.472563 2 6 0 -1.069889 1.307490 0.396689 3 6 0 -0.985772 -1.348669 0.037880 4 6 0 -0.510944 -0.872203 1.287032 5 1 0 -0.269432 0.976973 2.375812 6 1 0 0.032410 -1.504999 1.974310 7 6 0 0.700030 0.925270 -0.762539 8 1 0 0.478011 1.793241 -1.357377 9 6 0 0.565904 -0.470536 -1.035281 10 1 0 0.305098 -0.926503 -1.971131 11 1 0 -0.812384 -2.351867 -0.325720 12 1 0 -1.122721 2.380763 0.551430 13 6 0 -2.298913 -0.657832 -0.325837 14 1 0 -2.969152 -1.204013 -0.995082 15 1 0 -2.881198 -0.576355 0.629699 16 6 0 -1.932056 0.769683 -0.743008 17 1 0 -1.307772 0.680048 -1.663920 18 1 0 -2.762651 1.412926 -1.052140 19 6 0 2.429503 -0.167214 0.306215 20 1 0 2.330553 -0.399849 1.373965 21 8 0 1.817456 1.129515 0.059258 22 8 0 1.681001 -1.136957 -0.465717 23 1 0 3.453246 -0.138559 -0.090457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0441267 1.0759067 0.9889709 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4074270462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998635 -0.050913 -0.004700 0.010647 Ang= -5.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.202454309903E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0005 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 -0.001624757 0.001972065 0.003081632 2 6 0.014090026 0.001804054 -0.010040195 3 6 0.011600626 0.007945384 -0.004962045 4 6 0.000366858 -0.000311044 -0.000728481 5 1 -0.000214679 0.000060256 0.000113121 6 1 0.000193056 -0.000063761 0.000081296 7 6 -0.013618022 0.002390663 0.012019175 8 1 0.001745173 -0.000652621 -0.000023691 9 6 -0.006286997 -0.007710343 0.005296791 10 1 -0.002141425 -0.002130151 -0.001089046 11 1 -0.001162410 -0.001086050 0.002577929 12 1 0.003450284 0.000841646 -0.002876823 13 6 -0.000826145 0.001574735 0.001588746 14 1 0.005794119 -0.000082524 -0.006025805 15 1 -0.004453818 -0.003790933 -0.002725708 16 6 0.007380499 -0.006200883 0.002207769 17 1 -0.010906165 0.005136161 -0.006414322 18 1 -0.003457218 -0.000035555 0.007747138 19 6 -0.000381093 -0.000030064 0.000420973 20 1 -0.000435389 0.000023110 -0.000070256 21 8 0.000243274 0.000590779 -0.000667693 22 8 0.000526431 -0.000196768 0.000196287 23 1 0.000117773 -0.000048156 0.000293206 ------------------------------------------------------------------- Cartesian Forces: Max 0.014090026 RMS 0.004699052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009919255 RMS 0.001711249 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00372 0.00496 0.00543 0.00694 0.00928 Eigenvalues --- 0.00975 0.01185 0.01285 0.01555 0.01628 Eigenvalues --- 0.01740 0.01882 0.02233 0.02282 0.02609 Eigenvalues --- 0.02639 0.02861 0.03026 0.03530 0.04105 Eigenvalues --- 0.04681 0.04809 0.04965 0.05108 0.05367 Eigenvalues --- 0.05740 0.06452 0.06517 0.07149 0.07435 Eigenvalues --- 0.08524 0.08906 0.08983 0.10034 0.10396 Eigenvalues --- 0.10544 0.11839 0.18789 0.19722 0.20862 Eigenvalues --- 0.22295 0.23127 0.23987 0.24690 0.25112 Eigenvalues --- 0.25143 0.26147 0.26473 0.26783 0.27616 Eigenvalues --- 0.28097 0.29098 0.30408 0.31353 0.32664 Eigenvalues --- 0.34109 0.34475 0.42244 0.54149 0.55005 Eigenvalues --- 0.608841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D46 D47 D63 D44 1 0.21763 0.18784 0.17730 -0.17555 0.16917 D66 D45 D42 D62 D43 1 -0.16768 0.15863 0.15844 -0.15482 0.14789 RFO step: Lambda0=1.018662861D-02 Lambda=-8.76643242D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.07695594 RMS(Int)= 0.00413718 Iteration 2 RMS(Cart)= 0.00445307 RMS(Int)= 0.00153540 Iteration 3 RMS(Cart)= 0.00001710 RMS(Int)= 0.00153537 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153537 Iteration 1 RMS(Cart)= 0.00028431 RMS(Int)= 0.00012258 Iteration 2 RMS(Cart)= 0.00009436 RMS(Int)= 0.00013546 Iteration 3 RMS(Cart)= 0.00003241 RMS(Int)= 0.00014514 Iteration 4 RMS(Cart)= 0.00001201 RMS(Int)= 0.00014926 Iteration 5 RMS(Cart)= 0.00000506 RMS(Int)= 0.00015100 Iteration 6 RMS(Cart)= 0.00000245 RMS(Int)= 0.00015178 Iteration 7 RMS(Cart)= 0.00000130 RMS(Int)= 0.00015216 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00015235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66753 0.00134 0.00000 0.00746 0.00746 2.67499 R2 2.62884 0.00151 0.00000 0.00561 0.00553 2.63437 R3 2.05406 0.00006 0.00000 -0.00017 -0.00017 2.05389 R4 4.06292 -0.00992 0.00000 0.00000 -0.00001 4.06291 R5 4.51510 -0.00539 0.00000 0.00179 0.00487 4.51997 R6 2.05159 0.00036 0.00000 -0.00172 -0.00172 2.04987 R7 2.88546 0.00197 0.00000 0.01035 0.00947 2.89493 R8 2.68106 0.00067 0.00000 -0.00132 -0.00141 2.67964 R9 3.93249 -0.00929 0.00000 0.00000 0.00001 3.93250 R10 4.58261 -0.00363 0.00000 -0.00677 -0.00499 4.57763 R11 2.04289 0.00019 0.00000 -0.00142 -0.00142 2.04148 R12 2.88695 0.00138 0.00000 -0.00403 -0.00342 2.88353 R13 2.04232 0.00019 0.00000 0.00057 0.00057 2.04289 R14 2.03222 0.00322 0.00000 0.00591 0.00743 2.03965 R15 2.69950 0.00294 0.00000 0.00258 0.00235 2.70185 R16 2.64946 -0.00034 0.00000 -0.00115 -0.00147 2.64799 R17 4.01858 0.00157 0.00000 -0.19856 -0.19947 3.81912 R18 2.02804 0.00292 0.00000 -0.00049 0.00149 2.02953 R19 2.68046 0.00015 0.00000 0.00283 0.00240 2.68286 R20 2.06614 0.00015 0.00000 -0.00317 -0.00317 2.06297 R21 2.12015 -0.00036 0.00000 0.00322 0.00322 2.12337 R22 2.89468 -0.00122 0.00000 -0.00536 -0.00605 2.88864 R23 2.10926 -0.00169 0.00000 -0.00460 -0.00507 2.10420 R24 2.06941 -0.00008 0.00000 0.00131 0.00131 2.07072 R25 2.07354 -0.00003 0.00000 0.00008 0.00008 2.07361 R26 2.74960 0.00065 0.00000 -0.00429 -0.00331 2.74628 R27 2.73621 0.00059 0.00000 -0.00056 0.00035 2.73657 R28 2.07545 0.00001 0.00000 0.00040 0.00040 2.07585 A1 2.08404 -0.00068 0.00000 0.01212 0.01051 2.09454 A2 2.07883 0.00036 0.00000 -0.00592 -0.00510 2.07373 A3 2.10758 0.00030 0.00000 -0.00436 -0.00391 2.10367 A4 1.63027 -0.00062 0.00000 0.02657 0.02689 1.65716 A5 2.07051 0.00081 0.00000 0.04981 0.04550 2.11601 A6 2.06172 0.00028 0.00000 -0.00757 -0.00900 2.05272 A7 2.13986 -0.00072 0.00000 -0.02149 -0.02018 2.11968 A8 1.86780 -0.00015 0.00000 0.00705 0.00751 1.87531 A9 1.57056 0.00093 0.00000 -0.02033 -0.02169 1.54887 A10 1.50593 -0.00105 0.00000 0.04348 0.04582 1.55175 A11 1.46002 0.00051 0.00000 -0.06954 -0.06921 1.39081 A12 2.01209 0.00035 0.00000 0.02252 0.02292 2.03501 A13 1.63362 -0.00041 0.00000 -0.03745 -0.03690 1.59672 A14 2.08610 0.00060 0.00000 -0.04599 -0.05056 2.03554 A15 2.15808 -0.00055 0.00000 0.01304 0.01229 2.17037 A16 1.92349 0.00073 0.00000 -0.00491 -0.00338 1.92011 A17 1.66950 0.00035 0.00000 -0.00286 -0.00237 1.66714 A18 1.90426 -0.00012 0.00000 0.04335 0.04198 1.94625 A19 1.36692 -0.00010 0.00000 -0.05502 -0.05186 1.31506 A20 1.75340 -0.00077 0.00000 0.10365 0.10415 1.85754 A21 2.06852 -0.00014 0.00000 -0.00815 -0.00866 2.05986 A22 2.00134 0.00057 0.00000 -0.00399 -0.00474 1.99659 A23 2.14128 -0.00031 0.00000 -0.00167 -0.00186 2.13942 A24 2.13121 -0.00033 0.00000 0.00180 0.00202 2.13323 A25 1.77150 0.00128 0.00000 0.01215 0.00738 1.77888 A26 1.89038 -0.00145 0.00000 -0.04220 -0.03951 1.85087 A27 2.29647 -0.00103 0.00000 -0.00298 -0.00009 2.29638 A28 1.95107 0.00044 0.00000 0.00718 0.00497 1.95605 A29 1.90613 -0.00016 0.00000 0.00825 0.00812 1.91425 A30 0.99484 0.00101 0.00000 0.03202 0.03124 1.02608 A31 1.40058 0.00003 0.00000 0.08553 0.08359 1.48416 A32 1.96478 0.00003 0.00000 0.01312 0.00713 1.97191 A33 1.75265 -0.00095 0.00000 0.01818 0.02242 1.77507 A34 2.21988 -0.00154 0.00000 -0.00466 -0.00065 2.21923 A35 1.88451 0.00000 0.00000 -0.00554 -0.00692 1.87759 A36 1.91940 0.00083 0.00000 -0.00929 -0.01071 1.90869 A37 2.03392 0.00015 0.00000 0.00411 0.00543 2.03936 A38 1.85061 -0.00033 0.00000 -0.01692 -0.01701 1.83360 A39 1.85501 0.00014 0.00000 0.00409 0.00166 1.85666 A40 1.81259 0.00020 0.00000 0.00450 0.00418 1.81677 A41 2.03270 -0.00033 0.00000 0.01514 0.01490 2.04760 A42 1.86353 0.00015 0.00000 -0.01677 -0.01517 1.84836 A43 1.83402 0.00193 0.00000 0.00990 0.01058 1.84460 A44 1.90530 0.00060 0.00000 0.02762 0.02777 1.93307 A45 2.01760 -0.00127 0.00000 -0.00974 -0.00993 2.00767 A46 1.85856 -0.00089 0.00000 -0.01421 -0.01610 1.84246 A47 2.02933 -0.00059 0.00000 0.00763 0.00818 2.03750 A48 1.81160 0.00022 0.00000 -0.02022 -0.01984 1.79176 A49 1.88463 -0.00161 0.00000 0.00923 0.00988 1.89452 A50 1.89249 -0.00016 0.00000 0.00453 0.00351 1.89600 A51 1.90728 -0.00004 0.00000 -0.00816 -0.00903 1.89825 A52 2.02756 0.00007 0.00000 0.00042 0.00043 2.02799 A53 1.86392 0.00089 0.00000 0.00142 0.00165 1.86557 A54 1.88341 -0.00029 0.00000 -0.00266 -0.00174 1.88167 A55 1.88261 -0.00039 0.00000 0.00461 0.00539 1.88799 A56 1.88064 -0.00024 0.00000 -0.00119 -0.00291 1.87773 A57 1.88158 -0.00053 0.00000 0.00836 0.00642 1.88800 D1 -1.15188 0.00011 0.00000 0.01590 0.01849 -1.13339 D2 -1.31510 -0.00008 0.00000 0.07910 0.08302 -1.23208 D3 -3.09553 0.00059 0.00000 -0.00613 -0.00379 -3.09931 D4 0.45673 0.00076 0.00000 0.00698 0.00783 0.46456 D5 1.82026 0.00004 0.00000 0.02762 0.02827 1.84853 D6 1.65704 -0.00015 0.00000 0.09081 0.09280 1.74984 D7 -0.12338 0.00052 0.00000 0.00558 0.00599 -0.11739 D8 -2.85430 0.00068 0.00000 0.01870 0.01761 -2.83669 D9 -0.12462 0.00057 0.00000 0.00116 0.00122 -0.12340 D10 2.87306 0.00001 0.00000 -0.02816 -0.03005 2.84301 D11 -3.09391 0.00064 0.00000 -0.01063 -0.00865 -3.10256 D12 -0.09623 0.00008 0.00000 -0.03995 -0.03992 -0.13614 D13 1.15337 -0.00014 0.00000 -0.13696 -0.13607 1.01730 D14 -0.85204 -0.00001 0.00000 -0.13582 -0.13362 -0.98567 D15 -3.02136 -0.00013 0.00000 -0.13291 -0.13287 3.12895 D16 1.25641 0.00001 0.00000 -0.13177 -0.13043 1.12598 D17 -0.98761 0.00053 0.00000 -0.11498 -0.11498 -1.10259 D18 -2.99302 0.00067 0.00000 -0.11385 -0.11253 -3.10556 D19 2.03014 0.00063 0.00000 -0.05459 -0.05605 1.97409 D20 -2.15542 0.00053 0.00000 -0.02551 -0.02354 -2.17896 D21 -0.13140 0.00098 0.00000 -0.00064 -0.00033 -0.13173 D22 0.11534 -0.00217 0.00000 -0.00995 -0.01032 0.10502 D23 -1.87226 -0.00238 0.00000 -0.01095 -0.00995 -1.88221 D24 2.37729 -0.00228 0.00000 0.00135 0.00211 2.37940 D25 1.75661 -0.00234 0.00000 0.00762 0.00705 1.76366 D26 -0.23099 -0.00256 0.00000 0.00662 0.00741 -0.22358 D27 -2.26463 -0.00246 0.00000 0.01892 0.01947 -2.24515 D28 2.21109 -0.00101 0.00000 -0.00173 -0.00404 2.20705 D29 0.22349 -0.00122 0.00000 -0.00273 -0.00367 0.21981 D30 -1.81014 -0.00112 0.00000 0.00957 0.00839 -1.80176 D31 -2.62630 -0.00200 0.00000 0.00899 0.00796 -2.61833 D32 1.66929 -0.00221 0.00000 0.00799 0.00833 1.67761 D33 -0.36434 -0.00211 0.00000 0.02029 0.02038 -0.34396 D34 1.22923 -0.00057 0.00000 0.02243 0.02005 1.24928 D35 -1.76938 -0.00002 0.00000 0.05187 0.05155 -1.71782 D36 1.29281 -0.00046 0.00000 0.09534 0.09123 1.38404 D37 -1.70580 0.00009 0.00000 0.12478 0.12273 -1.58307 D38 2.96121 -0.00052 0.00000 -0.00444 -0.00645 2.95477 D39 -0.03739 0.00004 0.00000 0.02501 0.02505 -0.01234 D40 -0.72341 -0.00043 0.00000 -0.00783 -0.00944 -0.73285 D41 2.56116 0.00013 0.00000 0.02161 0.02206 2.58323 D42 -0.92888 -0.00052 0.00000 -0.14909 -0.14884 -1.07772 D43 1.07123 -0.00103 0.00000 -0.14048 -0.14154 0.92968 D44 -3.09907 0.00005 0.00000 -0.15581 -0.15548 3.02863 D45 -1.09896 -0.00046 0.00000 -0.14720 -0.14819 -1.24715 D46 1.04047 0.00008 0.00000 -0.16018 -0.15951 0.88095 D47 3.04057 -0.00043 0.00000 -0.15157 -0.15222 2.88835 D48 -2.69581 -0.00187 0.00000 0.03253 0.03229 -2.66352 D49 -0.68941 -0.00176 0.00000 0.02882 0.02880 -0.66061 D50 1.28934 -0.00167 0.00000 0.00416 0.00505 1.29439 D51 1.81695 -0.00166 0.00000 0.05832 0.05782 1.87477 D52 -2.45984 -0.00155 0.00000 0.05461 0.05433 -2.40551 D53 -0.48108 -0.00146 0.00000 0.02995 0.03058 -0.45051 D54 1.37061 -0.00249 0.00000 0.02712 0.02885 1.39946 D55 -2.90617 -0.00238 0.00000 0.02341 0.02535 -2.88082 D56 -0.92742 -0.00229 0.00000 -0.00124 0.00161 -0.92581 D57 -0.06579 -0.00195 0.00000 0.03672 0.03676 -0.02903 D58 1.94061 -0.00184 0.00000 0.03301 0.03327 1.97388 D59 -2.36383 -0.00175 0.00000 0.00836 0.00952 -2.35430 D60 0.81540 0.00169 0.00000 0.01951 0.01731 0.83271 D61 -2.92076 0.00018 0.00000 0.04912 0.04841 -2.87235 D62 -0.15936 0.00025 0.00000 0.15650 0.15727 -0.00209 D63 1.86336 0.00177 0.00000 0.16067 0.15919 2.02255 D64 -2.07790 0.00137 0.00000 0.13144 0.13085 -1.94705 D65 -1.89058 -0.00215 0.00000 0.14681 0.14917 -1.74141 D66 0.13214 -0.00063 0.00000 0.15099 0.15109 0.28324 D67 2.47407 -0.00103 0.00000 0.12175 0.12275 2.59682 D68 1.83435 -0.00083 0.00000 0.11792 0.11934 1.95369 D69 -2.42611 0.00069 0.00000 0.12209 0.12127 -2.30485 D70 -0.08419 0.00029 0.00000 0.09286 0.09292 0.00874 D71 1.92949 0.00002 0.00000 -0.05704 -0.06057 1.86892 D72 -2.66760 0.00084 0.00000 -0.07341 -0.07513 -2.74273 D73 0.01422 -0.00069 0.00000 -0.05445 -0.05363 -0.03940 D74 0.18839 -0.00122 0.00000 0.00112 0.00025 0.18865 D75 1.32974 -0.00417 0.00000 -0.05077 -0.05041 1.27933 D76 -1.93990 0.00058 0.00000 -0.11432 -0.11028 -2.05019 D77 0.12017 0.00016 0.00000 -0.09330 -0.09446 0.02570 D78 2.60841 -0.00126 0.00000 -0.11517 -0.11275 2.49566 D79 -0.89916 0.00253 0.00000 0.00229 0.00321 -0.89595 D80 1.12095 0.00369 0.00000 0.03183 0.03230 1.15325 D81 3.12902 0.00303 0.00000 0.00117 0.00121 3.13023 D82 3.08530 0.00245 0.00000 -0.01989 -0.01884 3.06647 D83 -1.17777 0.00362 0.00000 0.00966 0.01025 -1.16752 D84 0.83029 0.00296 0.00000 -0.02100 -0.02083 0.80946 D85 1.07068 0.00228 0.00000 -0.02252 -0.02189 1.04879 D86 3.09080 0.00345 0.00000 0.00702 0.00719 3.09799 D87 -1.18432 0.00279 0.00000 -0.02364 -0.02389 -1.20821 D88 -0.26323 0.00200 0.00000 -0.00891 -0.00789 -0.27111 D89 -2.23481 -0.00007 0.00000 -0.02618 -0.02489 -2.25970 D90 1.89759 0.00093 0.00000 -0.01763 -0.01688 1.88072 D91 -1.99418 0.00046 0.00000 0.00331 0.00286 -1.99132 D92 0.05925 0.00081 0.00000 -0.00317 -0.00504 0.05421 D93 2.07933 0.00067 0.00000 0.00159 0.00119 2.08052 D94 1.93306 -0.00036 0.00000 0.06113 0.06181 1.99487 D95 -0.11062 -0.00064 0.00000 0.05924 0.06145 -0.04918 D96 -2.13124 -0.00057 0.00000 0.05935 0.05997 -2.07127 Item Value Threshold Converged? Maximum Force 0.003499 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.437223 0.001800 NO RMS Displacement 0.076263 0.001200 NO Predicted change in Energy= 2.217941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678594 0.559930 1.388282 2 6 0 -1.114309 1.261781 0.238793 3 6 0 -0.940763 -1.423372 0.129360 4 6 0 -0.502010 -0.821909 1.336206 5 1 0 -0.343758 1.127161 2.252822 6 1 0 0.072323 -1.363608 2.074702 7 6 0 0.645140 0.831201 -0.919407 8 1 0 0.316716 1.548276 -1.656229 9 6 0 0.652841 -0.598525 -0.924473 10 1 0 0.545010 -1.244721 -1.775494 11 1 0 -0.733938 -2.445487 -0.152700 12 1 0 -1.200186 2.340710 0.310981 13 6 0 -2.271952 -0.815713 -0.303138 14 1 0 -2.930996 -1.447502 -0.901684 15 1 0 -2.842075 -0.652389 0.651247 16 6 0 -1.953927 0.577881 -0.844778 17 1 0 -1.349762 0.410104 -1.764943 18 1 0 -2.799602 1.167068 -1.216835 19 6 0 2.428219 0.152500 0.371354 20 1 0 2.327647 0.161448 1.464008 21 8 0 1.728838 1.306244 -0.168771 22 8 0 1.762624 -1.024065 -0.148029 23 1 0 3.454023 0.167242 -0.021325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415545 0.000000 3 C 2.363705 2.692979 0.000000 4 C 1.394049 2.433308 1.418005 0.000000 5 H 1.086874 2.160598 3.372050 2.159653 0.000000 6 H 2.176016 3.416332 2.194144 1.081051 2.531556 7 C 2.674189 2.149997 2.949253 3.022666 3.335948 8 H 3.352091 2.391866 3.687854 3.904197 3.986759 9 C 2.909222 2.817223 2.080987 2.548382 3.750521 10 H 3.842324 3.618459 2.422376 3.310241 4.758473 11 H 3.377902 3.747237 1.080303 2.215093 4.324649 12 H 2.145650 1.084746 3.777380 3.397160 2.444774 13 C 2.700386 2.439222 1.525898 2.412505 3.745080 14 H 3.787749 3.455612 2.241576 3.361472 4.824272 15 H 2.587197 2.611386 2.117018 2.444138 3.460264 16 C 2.571645 1.531928 2.445498 2.970550 3.534046 17 H 3.227344 2.189921 2.667827 3.442916 4.203410 18 H 3.413785 2.228909 3.460911 3.969002 4.251033 19 C 3.294303 3.714510 3.727194 3.235221 3.489090 20 H 3.033481 3.815619 3.869811 2.998380 2.948090 21 O 2.962622 2.872555 3.829680 3.430841 3.192466 22 O 3.290720 3.694789 2.746760 2.715214 3.850805 23 H 4.384030 4.704821 4.676206 4.297849 4.529496 6 7 8 9 10 6 H 0.000000 7 C 3.756327 0.000000 8 H 4.739055 1.079336 0.000000 9 C 3.149191 1.429756 2.292859 0.000000 10 H 3.880924 2.247746 2.804848 1.073979 0.000000 11 H 2.604197 3.636809 4.394840 2.435171 2.389771 12 H 4.295575 2.682853 2.607462 3.687704 4.500489 13 C 3.383775 3.406102 3.757725 2.997939 3.207359 14 H 4.229165 4.240466 4.482372 3.683092 3.589887 15 H 3.320508 4.102274 4.488355 3.834088 4.208595 16 C 4.049498 2.612449 2.599219 2.861035 3.229984 17 H 4.462203 2.207236 2.020991 2.394607 2.515695 18 H 5.048415 3.473833 3.170145 3.888721 4.161160 19 C 3.278754 2.303491 3.243105 2.322752 3.179254 20 H 2.790202 2.993337 3.962703 3.014528 3.955942 21 O 3.860741 1.401258 2.065236 2.314520 3.238893 22 O 2.812995 2.299088 3.313949 1.419708 2.044484 23 H 4.262948 3.022783 3.797745 3.041168 3.678737 11 12 13 14 15 11 H 0.000000 12 H 4.831157 0.000000 13 C 2.245948 3.389518 0.000000 14 H 2.526661 4.337835 1.091675 0.000000 15 H 2.881974 3.430776 1.123639 1.746913 0.000000 16 C 3.332882 2.238632 1.528600 2.249462 2.130835 17 H 3.336611 2.838851 2.118947 2.587706 3.032138 18 H 4.295336 2.503954 2.246037 2.636772 2.608057 19 C 4.125943 4.237598 4.846027 5.736011 5.338744 20 H 4.333954 4.303982 5.023341 5.986531 5.296124 21 O 4.487874 3.143162 4.530681 5.462082 5.040031 22 O 2.872853 4.506734 4.042928 4.772564 4.688308 23 H 4.937877 5.147432 5.816563 6.644615 6.384747 16 17 18 19 20 16 C 0.000000 17 H 1.113494 0.000000 18 H 1.095780 1.724950 0.000000 19 C 4.567618 4.347789 5.557140 0.000000 20 H 4.882191 4.900132 5.872552 1.097309 0.000000 21 O 3.814480 3.581706 4.650223 1.453270 2.082089 22 O 4.106634 3.789222 5.172748 1.448130 2.079268 23 H 5.485675 5.116204 6.444899 1.098493 1.864127 21 22 23 21 O 0.000000 22 O 2.330646 0.000000 23 H 2.072518 2.072703 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592416 0.296400 1.507618 2 6 0 -0.978810 1.270946 0.556446 3 6 0 -1.075931 -1.328823 -0.139186 4 6 0 -0.555491 -1.050537 1.150169 5 1 0 -0.185579 0.626278 2.459962 6 1 0 -0.023417 -1.792159 1.729450 7 6 0 0.705569 0.943736 -0.739042 8 1 0 0.435642 1.832463 -1.288831 9 6 0 0.570649 -0.444344 -1.054052 10 1 0 0.382042 -0.874965 -2.019674 11 1 0 -0.977651 -2.278712 -0.644269 12 1 0 -0.955284 2.310870 0.864147 13 6 0 -2.348279 -0.520049 -0.374519 14 1 0 -3.078787 -0.940929 -1.068042 15 1 0 -2.880180 -0.518096 0.615250 16 6 0 -1.903802 0.922761 -0.614008 17 1 0 -1.337798 0.905806 -1.572768 18 1 0 -2.693787 1.655223 -0.814400 19 6 0 2.437471 -0.164514 0.299405 20 1 0 2.360057 -0.386468 1.371240 21 8 0 1.845938 1.139541 0.051365 22 8 0 1.647732 -1.131231 -0.434660 23 1 0 3.451618 -0.159238 -0.122692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0535416 1.0780850 0.9808055 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2908364929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998813 -0.046949 -0.003065 0.012634 Ang= -5.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.227983750479E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0006 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 -0.001393766 0.001917850 0.002527618 2 6 0.013028617 -0.006362621 -0.011056488 3 6 0.013884462 0.006171143 -0.003676761 4 6 0.001292055 0.003786652 -0.000800484 5 1 0.000168304 -0.000004616 -0.000030888 6 1 -0.000555891 -0.000126568 0.000470757 7 6 -0.014712842 0.003442719 0.013894119 8 1 0.003883498 -0.001807577 0.000723119 9 6 -0.007585855 -0.004279038 0.001405998 10 1 -0.003706648 -0.001502277 -0.001217519 11 1 -0.000803257 -0.001602063 0.003245581 12 1 0.002959546 0.000371030 -0.004643857 13 6 -0.001008012 0.003375800 0.005842193 14 1 0.005647000 0.000037563 -0.006902532 15 1 -0.006733279 -0.004466982 -0.002937952 16 6 0.005856061 -0.003184316 0.000357129 17 1 -0.006423575 0.005979597 -0.005724684 18 1 -0.004176393 -0.000462009 0.008472492 19 6 -0.000511522 -0.000317864 0.000970040 20 1 -0.000361466 0.000091006 0.000023278 21 8 -0.000194825 -0.000072979 -0.000494154 22 8 0.001406312 -0.000939380 -0.000759373 23 1 0.000041475 -0.000045068 0.000312368 ------------------------------------------------------------------- Cartesian Forces: Max 0.014712842 RMS 0.004867675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010292117 RMS 0.001689024 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00268 0.00467 0.00540 0.00743 0.00938 Eigenvalues --- 0.01008 0.01182 0.01301 0.01574 0.01625 Eigenvalues --- 0.01748 0.01888 0.02240 0.02282 0.02612 Eigenvalues --- 0.02642 0.02872 0.03050 0.03571 0.04108 Eigenvalues --- 0.04673 0.04832 0.04974 0.05123 0.05333 Eigenvalues --- 0.05739 0.06461 0.06516 0.07148 0.07426 Eigenvalues --- 0.08525 0.08797 0.08931 0.10038 0.10399 Eigenvalues --- 0.10533 0.11843 0.18833 0.19816 0.20858 Eigenvalues --- 0.22286 0.23119 0.23985 0.24689 0.25112 Eigenvalues --- 0.25143 0.26150 0.26479 0.26781 0.27613 Eigenvalues --- 0.28091 0.29109 0.30371 0.31326 0.32661 Eigenvalues --- 0.34107 0.34548 0.42255 0.54170 0.55030 Eigenvalues --- 0.609241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D66 D65 D67 D63 1 0.46141 -0.21900 -0.20216 -0.18490 -0.16661 D46 D47 D44 D45 D62 1 0.15494 0.15483 0.15177 0.15166 -0.14978 RFO step: Lambda0=7.878122925D-03 Lambda=-1.01867570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.04072063 RMS(Int)= 0.00454967 Iteration 2 RMS(Cart)= 0.00418363 RMS(Int)= 0.00039398 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00039384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039384 Iteration 1 RMS(Cart)= 0.00006717 RMS(Int)= 0.00002939 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00003249 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00003489 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00003597 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00003644 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00003667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67499 -0.00004 0.00000 -0.00418 -0.00434 2.67065 R2 2.63437 -0.00123 0.00000 0.00197 0.00180 2.63617 R3 2.05389 0.00002 0.00000 -0.00030 -0.00030 2.05359 R4 4.06291 -0.01029 0.00000 0.00000 0.00000 4.06291 R5 4.51997 -0.00530 0.00000 -0.03948 -0.03890 4.48108 R6 2.04987 -0.00017 0.00000 0.00107 0.00107 2.05094 R7 2.89493 -0.00067 0.00000 -0.00487 -0.00500 2.88993 R8 2.67964 0.00115 0.00000 -0.00269 -0.00268 2.67696 R9 3.93250 -0.00911 0.00000 0.00000 0.00000 3.93250 R10 4.57763 -0.00332 0.00000 -0.00565 -0.00520 4.57243 R11 2.04148 0.00051 0.00000 0.00107 0.00107 2.04255 R12 2.88353 0.00245 0.00000 0.00225 0.00261 2.88614 R13 2.04289 0.00009 0.00000 0.00096 0.00096 2.04385 R14 2.03965 0.00126 0.00000 -0.00088 -0.00066 2.03899 R15 2.70185 0.00078 0.00000 -0.00588 -0.00627 2.69557 R16 2.64799 -0.00051 0.00000 -0.00286 -0.00294 2.64505 R17 3.81912 -0.00007 0.00000 -0.26534 -0.26536 3.55376 R18 2.02953 0.00261 0.00000 0.00241 0.00287 2.03240 R19 2.68286 0.00069 0.00000 0.00371 0.00349 2.68635 R20 2.06297 0.00035 0.00000 0.00534 0.00534 2.06831 R21 2.12337 0.00027 0.00000 -0.00363 -0.00363 2.11974 R22 2.88864 -0.00106 0.00000 -0.00113 -0.00110 2.88753 R23 2.10420 0.00038 0.00000 0.01212 0.01195 2.11615 R24 2.07072 0.00010 0.00000 -0.00052 -0.00052 2.07021 R25 2.07361 0.00006 0.00000 0.00003 0.00003 2.07364 R26 2.74628 0.00075 0.00000 0.00006 0.00049 2.74677 R27 2.73657 0.00035 0.00000 0.00054 0.00087 2.73744 R28 2.07585 -0.00007 0.00000 0.00008 0.00008 2.07593 A1 2.09454 -0.00038 0.00000 -0.00405 -0.00451 2.09003 A2 2.07373 0.00024 0.00000 0.00356 0.00381 2.07753 A3 2.10367 0.00010 0.00000 0.00091 0.00107 2.10474 A4 1.65716 -0.00043 0.00000 0.02221 0.02237 1.67953 A5 2.11601 0.00037 0.00000 0.03250 0.03153 2.14753 A6 2.05272 0.00012 0.00000 -0.00297 -0.00324 2.04948 A7 2.11968 0.00057 0.00000 0.01109 0.01161 2.13129 A8 1.87531 -0.00082 0.00000 -0.01165 -0.01163 1.86368 A9 1.54887 0.00146 0.00000 -0.01880 -0.01923 1.52964 A10 1.55175 -0.00163 0.00000 0.00645 0.00714 1.55889 A11 1.39081 0.00116 0.00000 -0.05076 -0.05079 1.34002 A12 2.03501 -0.00075 0.00000 -0.00445 -0.00467 2.03034 A13 1.59672 -0.00043 0.00000 -0.01508 -0.01491 1.58181 A14 2.03554 0.00063 0.00000 -0.02294 -0.02389 2.01165 A15 2.17037 -0.00025 0.00000 0.00122 0.00106 2.17143 A16 1.92011 0.00046 0.00000 0.01386 0.01400 1.93411 A17 1.66714 0.00040 0.00000 0.01037 0.01034 1.67748 A18 1.94625 -0.00020 0.00000 -0.00446 -0.00462 1.94162 A19 1.31506 0.00019 0.00000 -0.01116 -0.01052 1.30453 A20 1.85754 -0.00114 0.00000 0.02184 0.02211 1.87965 A21 2.05986 -0.00012 0.00000 -0.01036 -0.01032 2.04953 A22 1.99659 0.00000 0.00000 0.00150 0.00136 1.99796 A23 2.13942 -0.00016 0.00000 -0.00311 -0.00316 2.13626 A24 2.13323 0.00013 0.00000 -0.00064 -0.00062 2.13261 A25 1.77888 0.00053 0.00000 -0.00470 -0.00583 1.77305 A26 1.85087 -0.00110 0.00000 -0.00774 -0.00693 1.84394 A27 2.29638 -0.00085 0.00000 -0.00034 -0.00009 2.29629 A28 1.95605 -0.00022 0.00000 0.00961 0.00905 1.96509 A29 1.91425 0.00024 0.00000 0.00822 0.00796 1.92221 A30 1.02608 0.00069 0.00000 0.02596 0.02551 1.05159 A31 1.48416 -0.00060 0.00000 0.05982 0.05942 1.54359 A32 1.97191 0.00035 0.00000 0.00491 0.00376 1.97567 A33 1.77507 -0.00167 0.00000 0.00258 0.00344 1.77851 A34 2.21923 -0.00182 0.00000 0.00361 0.00443 2.22366 A35 1.87759 0.00005 0.00000 -0.00569 -0.00610 1.87149 A36 1.90869 0.00112 0.00000 -0.00061 -0.00077 1.90792 A37 2.03936 0.00026 0.00000 -0.01759 -0.01732 2.02204 A38 1.83360 0.00091 0.00000 0.02177 0.02145 1.85505 A39 1.85666 -0.00067 0.00000 0.01036 0.00962 1.86628 A40 1.81677 -0.00054 0.00000 -0.00984 -0.00965 1.80712 A41 2.04760 -0.00051 0.00000 -0.01579 -0.01585 2.03175 A42 1.84836 0.00084 0.00000 0.01882 0.01874 1.86710 A43 1.84460 0.00108 0.00000 0.00150 0.00129 1.84589 A44 1.93307 -0.00038 0.00000 -0.02268 -0.02251 1.91056 A45 2.00767 -0.00044 0.00000 0.00233 0.00245 2.01012 A46 1.84246 0.00000 0.00000 0.00197 0.00188 1.84434 A47 2.03750 -0.00113 0.00000 -0.00562 -0.00536 2.03214 A48 1.79176 0.00085 0.00000 0.02077 0.02049 1.81226 A49 1.89452 -0.00114 0.00000 0.04320 0.04353 1.93805 A50 1.89600 0.00001 0.00000 0.00276 0.00255 1.89855 A51 1.89825 0.00019 0.00000 -0.00510 -0.00535 1.89291 A52 2.02799 0.00003 0.00000 0.00048 0.00048 2.02847 A53 1.86557 0.00042 0.00000 0.00048 0.00047 1.86605 A54 1.88167 -0.00026 0.00000 -0.00259 -0.00238 1.87929 A55 1.88799 -0.00036 0.00000 0.00403 0.00428 1.89227 A56 1.87773 -0.00024 0.00000 -0.00446 -0.00510 1.87263 A57 1.88800 -0.00053 0.00000 0.00218 0.00123 1.88923 D1 -1.13339 -0.00017 0.00000 0.01263 0.01298 -1.12041 D2 -1.23208 -0.00088 0.00000 0.04414 0.04510 -1.18699 D3 -3.09931 0.00101 0.00000 0.01380 0.01414 -3.08517 D4 0.46456 0.00134 0.00000 0.00529 0.00548 0.47004 D5 1.84853 -0.00044 0.00000 0.01568 0.01568 1.86422 D6 1.74984 -0.00115 0.00000 0.04719 0.04780 1.79764 D7 -0.11739 0.00074 0.00000 0.01685 0.01684 -0.10055 D8 -2.83669 0.00108 0.00000 0.00834 0.00818 -2.82852 D9 -0.12340 0.00011 0.00000 -0.00486 -0.00478 -0.12819 D10 2.84301 -0.00009 0.00000 -0.01888 -0.01921 2.82380 D11 -3.10256 0.00037 0.00000 -0.00820 -0.00777 -3.11033 D12 -0.13614 0.00018 0.00000 -0.02222 -0.02219 -0.15834 D13 1.01730 0.00126 0.00000 -0.05875 -0.05844 0.95886 D14 -0.98567 0.00118 0.00000 -0.06303 -0.06231 -1.04798 D15 3.12895 0.00097 0.00000 -0.05605 -0.05610 3.07285 D16 1.12598 0.00089 0.00000 -0.06034 -0.05997 1.06601 D17 -1.10259 0.00057 0.00000 -0.06883 -0.06880 -1.17138 D18 -3.10556 0.00049 0.00000 -0.07312 -0.07267 3.10496 D19 1.97409 0.00191 0.00000 -0.02230 -0.02298 1.95111 D20 -2.17896 0.00104 0.00000 -0.00978 -0.00975 -2.18872 D21 -0.13173 0.00049 0.00000 -0.00987 -0.00995 -0.14168 D22 0.10502 -0.00164 0.00000 -0.01571 -0.01580 0.08923 D23 -1.88221 -0.00204 0.00000 -0.00804 -0.00812 -1.89034 D24 2.37940 -0.00257 0.00000 -0.02020 -0.02002 2.35937 D25 1.76366 -0.00123 0.00000 -0.00081 -0.00107 1.76259 D26 -0.22358 -0.00163 0.00000 0.00685 0.00661 -0.21698 D27 -2.24515 -0.00216 0.00000 -0.00531 -0.00529 -2.25045 D28 2.20705 -0.00042 0.00000 -0.00624 -0.00735 2.19970 D29 0.21981 -0.00082 0.00000 0.00142 0.00032 0.22013 D30 -1.80176 -0.00135 0.00000 -0.01073 -0.01158 -1.81334 D31 -2.61833 -0.00150 0.00000 -0.02443 -0.02464 -2.64298 D32 1.67761 -0.00190 0.00000 -0.01676 -0.01697 1.66064 D33 -0.34396 -0.00243 0.00000 -0.02892 -0.02887 -0.37283 D34 1.24928 -0.00054 0.00000 0.00772 0.00720 1.25648 D35 -1.71782 -0.00031 0.00000 0.02196 0.02187 -1.69595 D36 1.38404 -0.00093 0.00000 0.03972 0.03894 1.42298 D37 -1.58307 -0.00070 0.00000 0.05396 0.05362 -1.52945 D38 2.95477 -0.00038 0.00000 0.01002 0.00957 2.96433 D39 -0.01234 -0.00015 0.00000 0.02427 0.02424 0.01190 D40 -0.73285 -0.00023 0.00000 0.01610 0.01583 -0.71702 D41 2.58323 -0.00001 0.00000 0.03035 0.03051 2.61373 D42 -1.07772 0.00077 0.00000 -0.06487 -0.06505 -1.14277 D43 0.92968 0.00004 0.00000 -0.06796 -0.06861 0.86107 D44 3.02863 0.00104 0.00000 -0.06507 -0.06504 2.96359 D45 -1.24715 0.00031 0.00000 -0.06816 -0.06861 -1.31576 D46 0.88095 0.00104 0.00000 -0.05716 -0.05707 0.82388 D47 2.88835 0.00031 0.00000 -0.06025 -0.06064 2.82772 D48 -2.66352 -0.00243 0.00000 -0.05445 -0.05448 -2.71800 D49 -0.66061 -0.00234 0.00000 -0.06113 -0.06126 -0.72187 D50 1.29439 -0.00128 0.00000 -0.02655 -0.02640 1.26799 D51 1.87477 -0.00205 0.00000 -0.04142 -0.04154 1.83322 D52 -2.40551 -0.00197 0.00000 -0.04809 -0.04832 -2.45383 D53 -0.45051 -0.00091 0.00000 -0.01352 -0.01346 -0.46397 D54 1.39946 -0.00273 0.00000 -0.04973 -0.04919 1.35027 D55 -2.88082 -0.00264 0.00000 -0.05640 -0.05596 -2.93678 D56 -0.92581 -0.00158 0.00000 -0.02183 -0.02110 -0.94692 D57 -0.02903 -0.00235 0.00000 -0.04537 -0.04539 -0.07442 D58 1.97388 -0.00226 0.00000 -0.05204 -0.05217 1.92171 D59 -2.35430 -0.00120 0.00000 -0.01747 -0.01731 -2.37161 D60 0.83271 0.00165 0.00000 -0.02766 -0.02846 0.80425 D61 -2.87235 -0.00007 0.00000 0.01461 0.01402 -2.85834 D62 -0.00209 -0.00083 0.00000 0.07257 0.07248 0.07039 D63 2.02255 0.00105 0.00000 0.07476 0.07438 2.09693 D64 -1.94705 0.00097 0.00000 0.07029 0.07001 -1.87704 D65 -1.74141 -0.00353 0.00000 0.10664 0.10690 -1.63451 D66 0.28324 -0.00165 0.00000 0.10884 0.10879 0.39203 D67 2.59682 -0.00173 0.00000 0.10436 0.10442 2.70124 D68 1.95369 -0.00173 0.00000 0.06470 0.06486 2.01855 D69 -2.30485 0.00015 0.00000 0.06690 0.06675 -2.23809 D70 0.00874 0.00006 0.00000 0.06242 0.06238 0.07112 D71 1.86892 -0.00040 0.00000 -0.04281 -0.04365 1.82527 D72 -2.74273 0.00110 0.00000 -0.06708 -0.06744 -2.81017 D73 -0.03940 -0.00058 0.00000 -0.03724 -0.03702 -0.07642 D74 0.18865 -0.00082 0.00000 0.01380 0.01387 0.20251 D75 1.27933 -0.00354 0.00000 0.00185 0.00258 1.28191 D76 -2.05019 0.00086 0.00000 -0.06667 -0.06567 -2.11586 D77 0.02570 0.00048 0.00000 -0.06226 -0.06233 -0.03662 D78 2.49566 -0.00099 0.00000 -0.06318 -0.06261 2.43305 D79 -0.89595 0.00209 0.00000 0.02642 0.02653 -0.86942 D80 1.15325 0.00216 0.00000 0.00225 0.00244 1.15569 D81 3.13023 0.00261 0.00000 0.02628 0.02621 -3.12675 D82 3.06647 0.00282 0.00000 0.05537 0.05550 3.12197 D83 -1.16752 0.00289 0.00000 0.03121 0.03141 -1.13611 D84 0.80946 0.00334 0.00000 0.05524 0.05518 0.86464 D85 1.04879 0.00320 0.00000 0.06330 0.06348 1.11227 D86 3.09799 0.00326 0.00000 0.03914 0.03939 3.13738 D87 -1.20821 0.00372 0.00000 0.06317 0.06316 -1.14506 D88 -0.27111 0.00138 0.00000 -0.02012 -0.02018 -0.29129 D89 -2.25970 0.00030 0.00000 -0.01220 -0.01216 -2.27187 D90 1.88072 0.00118 0.00000 -0.01661 -0.01688 1.86383 D91 -1.99132 0.00042 0.00000 0.00252 0.00235 -1.98897 D92 0.05421 0.00088 0.00000 -0.00179 -0.00236 0.05185 D93 2.08052 0.00055 0.00000 0.00184 0.00167 2.08219 D94 1.99487 -0.00049 0.00000 0.04067 0.04077 2.03564 D95 -0.04918 -0.00083 0.00000 0.03980 0.04028 -0.00890 D96 -2.07127 -0.00057 0.00000 0.04057 0.04068 -2.03060 Item Value Threshold Converged? Maximum Force 0.003740 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.233048 0.001800 NO RMS Displacement 0.042054 0.001200 NO Predicted change in Energy=-3.271987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665079 0.533712 1.405451 2 6 0 -1.088890 1.248159 0.262113 3 6 0 -0.964635 -1.434421 0.129974 4 6 0 -0.511220 -0.851169 1.338671 5 1 0 -0.323745 1.086745 2.276423 6 1 0 0.069566 -1.405342 2.063483 7 6 0 0.633491 0.800641 -0.944376 8 1 0 0.246701 1.485707 -1.682816 9 6 0 0.655229 -0.624783 -0.895226 10 1 0 0.586394 -1.308159 -1.722846 11 1 0 -0.782984 -2.459910 -0.159256 12 1 0 -1.144374 2.329229 0.340299 13 6 0 -2.278313 -0.798620 -0.320133 14 1 0 -2.909094 -1.414559 -0.968722 15 1 0 -2.899160 -0.670612 0.605291 16 6 0 -1.942978 0.602337 -0.829746 17 1 0 -1.321115 0.449275 -1.748361 18 1 0 -2.785385 1.207890 -1.181585 19 6 0 2.428957 0.203871 0.360113 20 1 0 2.344970 0.284772 1.451223 21 8 0 1.728908 1.323531 -0.247371 22 8 0 1.745657 -1.000847 -0.064347 23 1 0 3.448606 0.186806 -0.048304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413249 0.000000 3 C 2.364344 2.688705 0.000000 4 C 1.395001 2.428963 1.416586 0.000000 5 H 1.086714 2.160775 3.372574 2.161026 0.000000 6 H 2.175463 3.409989 2.192914 1.081560 2.531903 7 C 2.698003 2.149997 2.950209 3.041569 3.372196 8 H 3.357831 2.371283 3.644268 3.894203 4.019970 9 C 2.894554 2.808790 2.080987 2.530248 3.734579 10 H 3.839911 3.644366 2.419623 3.284279 4.749534 11 H 3.379939 3.744451 1.080870 2.214879 4.326915 12 H 2.141998 1.085313 3.773805 3.393017 2.442494 13 C 2.712060 2.437835 1.527282 2.424254 3.757265 14 H 3.803691 3.452270 2.233484 3.375096 4.844742 15 H 2.661159 2.660175 2.133476 2.504536 3.537477 16 C 2.575625 1.529284 2.454914 2.977355 3.536221 17 H 3.222427 2.175810 2.683940 3.446281 4.195235 18 H 3.412179 2.227999 3.466573 3.970295 4.246430 19 C 3.282466 3.670885 3.775371 3.273428 3.468297 20 H 3.020673 3.759454 3.956615 3.075850 2.906228 21 O 3.014433 2.864479 3.873481 3.501860 3.261746 22 O 3.213538 3.633080 2.751623 2.661646 3.757616 23 H 4.376774 4.670300 4.704982 4.322189 4.521602 6 7 8 9 10 6 H 0.000000 7 C 3.772477 0.000000 8 H 4.735429 1.078989 0.000000 9 C 3.115483 1.426437 2.289402 0.000000 10 H 3.822675 2.248393 2.814725 1.075497 0.000000 11 H 2.603752 3.640605 4.353088 2.444954 2.376245 12 H 4.288360 2.673532 2.596076 3.673048 4.525784 13 C 3.400334 3.380224 3.667526 2.994431 3.230136 14 H 4.250502 4.178231 4.345171 3.651513 3.577494 15 H 3.388138 4.128641 4.447650 3.858411 4.239785 16 C 4.056092 2.586631 2.510531 2.874159 3.293228 17 H 4.461362 2.142507 1.880567 2.405697 2.593804 18 H 5.050761 3.451208 3.085768 3.908775 4.241741 19 C 3.325321 2.298156 3.252523 2.325652 3.165437 20 H 2.899795 2.989009 3.958179 3.031228 3.962920 21 O 3.942107 1.399702 2.069720 2.316987 3.226167 22 O 2.738715 2.292754 3.324043 1.421555 2.046692 23 H 4.290978 3.017384 3.822429 3.029672 3.637481 11 12 13 14 15 11 H 0.000000 12 H 4.828666 0.000000 13 C 2.240932 3.391965 0.000000 14 H 2.503665 4.340936 1.094502 0.000000 15 H 2.874773 3.485476 1.121717 1.740999 0.000000 16 C 3.342529 2.233592 1.528016 2.240661 2.143365 17 H 3.358303 2.815664 2.124454 2.569707 3.046974 18 H 4.302037 2.503288 2.241719 2.633981 2.595119 19 C 4.205002 4.157672 4.860670 5.734100 5.404967 20 H 4.462177 4.193982 5.068154 6.029017 5.397153 21 O 4.542223 3.100408 4.535045 5.434017 5.111032 22 O 2.920941 4.427802 4.037159 4.759807 4.704444 23 H 4.992371 5.082957 5.817435 6.620565 6.438671 16 17 18 19 20 16 C 0.000000 17 H 1.119819 0.000000 18 H 1.095507 1.743794 0.000000 19 C 4.548446 4.309168 5.529399 0.000000 20 H 4.867255 4.868735 5.839895 1.097324 0.000000 21 O 3.787087 3.509976 4.611396 1.453528 2.084172 22 O 4.094151 3.787328 5.163050 1.448590 2.075800 23 H 5.463744 5.070436 6.417911 1.098535 1.864455 21 22 23 21 O 0.000000 22 O 2.331633 0.000000 23 H 2.071022 2.076250 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573962 0.188472 1.529232 2 6 0 -0.933336 1.229928 0.644082 3 6 0 -1.120003 -1.310823 -0.215496 4 6 0 -0.581197 -1.133045 1.082502 5 1 0 -0.155967 0.441913 2.499796 6 1 0 -0.054986 -1.922960 1.601067 7 6 0 0.704553 0.951821 -0.720639 8 1 0 0.385798 1.850123 -1.226273 9 6 0 0.563505 -0.426342 -1.060481 10 1 0 0.401988 -0.845001 -2.037892 11 1 0 -1.062374 -2.230700 -0.780107 12 1 0 -0.863037 2.247567 1.014722 13 6 0 -2.359889 -0.441026 -0.412280 14 1 0 -3.068626 -0.785125 -1.172032 15 1 0 -2.945355 -0.507293 0.542229 16 6 0 -1.875201 1.002522 -0.539087 17 1 0 -1.291478 1.042866 -1.493882 18 1 0 -2.648720 1.766730 -0.672460 19 6 0 2.442680 -0.166059 0.284737 20 1 0 2.387995 -0.379455 1.359721 21 8 0 1.864972 1.144694 0.037908 22 8 0 1.618236 -1.128893 -0.416443 23 1 0 3.446195 -0.177763 -0.162029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0525672 1.0813501 0.9802363 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3837100618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 -0.024881 -0.001403 0.006970 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.228633512731E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0006 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 -0.001942286 0.001828747 0.001465740 2 6 0.010497796 -0.002894776 -0.008863966 3 6 0.011795970 0.007244611 -0.001823379 4 6 -0.000364655 0.002751203 -0.001393449 5 1 0.000383894 -0.000016389 -0.000234138 6 1 -0.001003803 -0.000264107 0.000676978 7 6 -0.012282793 0.003881847 0.014223915 8 1 0.005888219 -0.000910955 -0.000546501 9 6 -0.005060027 -0.004858359 -0.000224406 10 1 -0.004361840 -0.000969462 -0.000632443 11 1 -0.000390625 -0.001285174 0.003304848 12 1 0.002688348 0.000600440 -0.004333645 13 6 -0.001644140 0.000154607 0.003301908 14 1 0.005531856 0.000428144 -0.006038273 15 1 -0.003446010 -0.003200072 -0.002306287 16 6 0.006675157 -0.005313654 0.000865285 17 1 -0.010820749 0.005829249 -0.005304702 18 1 -0.003384878 -0.000601939 0.007677805 19 6 -0.000434324 -0.000452886 0.001118947 20 1 -0.000357421 0.000126200 -0.000017391 21 8 -0.000492300 -0.000706210 0.000392360 22 8 0.002518165 -0.001315920 -0.001653155 23 1 0.000006446 -0.000055145 0.000343951 ------------------------------------------------------------------- Cartesian Forces: Max 0.014223915 RMS 0.004457476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008335885 RMS 0.001503528 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00317 0.00413 0.00540 0.00756 0.00942 Eigenvalues --- 0.01070 0.01190 0.01322 0.01582 0.01625 Eigenvalues --- 0.01780 0.01896 0.02240 0.02281 0.02614 Eigenvalues --- 0.02679 0.02887 0.03084 0.03609 0.04112 Eigenvalues --- 0.04688 0.04853 0.04998 0.05151 0.05339 Eigenvalues --- 0.05740 0.06481 0.06537 0.07148 0.07457 Eigenvalues --- 0.08526 0.08797 0.08930 0.10038 0.10400 Eigenvalues --- 0.10532 0.11850 0.18811 0.19881 0.20840 Eigenvalues --- 0.22252 0.23089 0.23982 0.24686 0.25112 Eigenvalues --- 0.25147 0.26151 0.26494 0.26779 0.27612 Eigenvalues --- 0.28084 0.29119 0.30363 0.31326 0.32652 Eigenvalues --- 0.34106 0.34657 0.42226 0.54176 0.55054 Eigenvalues --- 0.609361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D65 D67 D66 D62 1 0.36092 -0.21415 -0.20840 -0.19504 -0.17200 D64 D47 D45 D43 D46 1 -0.16625 0.16511 0.16465 0.16014 0.15764 RFO step: Lambda0=4.144497688D-03 Lambda=-1.18212315D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.05933309 RMS(Int)= 0.00346322 Iteration 2 RMS(Cart)= 0.00381590 RMS(Int)= 0.00099506 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00099503 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099503 Iteration 1 RMS(Cart)= 0.00016385 RMS(Int)= 0.00008918 Iteration 2 RMS(Cart)= 0.00006266 RMS(Int)= 0.00009901 Iteration 3 RMS(Cart)= 0.00002736 RMS(Int)= 0.00010931 Iteration 4 RMS(Cart)= 0.00001362 RMS(Int)= 0.00011565 Iteration 5 RMS(Cart)= 0.00000737 RMS(Int)= 0.00011936 Iteration 6 RMS(Cart)= 0.00000415 RMS(Int)= 0.00012150 Iteration 7 RMS(Cart)= 0.00000237 RMS(Int)= 0.00012275 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00012347 Iteration 9 RMS(Cart)= 0.00000079 RMS(Int)= 0.00012388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67065 -0.00087 0.00000 -0.00696 -0.00739 2.66327 R2 2.63617 -0.00078 0.00000 0.00344 0.00430 2.64047 R3 2.05359 -0.00008 0.00000 0.00045 0.00045 2.05405 R4 4.06291 -0.00834 0.00000 0.00000 0.00000 4.06290 R5 4.48108 -0.00459 0.00000 -0.05447 -0.05303 4.42805 R6 2.05094 0.00015 0.00000 0.00045 0.00045 2.05139 R7 2.88993 0.00003 0.00000 0.00000 -0.00206 2.88787 R8 2.67696 -0.00018 0.00000 -0.00881 -0.00759 2.66937 R9 3.93250 -0.00744 0.00000 0.00000 0.00000 3.93250 R10 4.57243 -0.00273 0.00000 -0.01789 -0.01706 4.55537 R11 2.04255 0.00027 0.00000 0.00110 0.00110 2.04365 R12 2.88614 0.00071 0.00000 -0.00703 -0.00677 2.87938 R13 2.04385 0.00005 0.00000 0.00150 0.00150 2.04535 R14 2.03899 0.00226 0.00000 0.00819 0.01065 2.04965 R15 2.69557 0.00162 0.00000 -0.00924 -0.00962 2.68595 R16 2.64505 -0.00035 0.00000 -0.00402 -0.00398 2.64107 R17 3.55376 0.00265 0.00000 -0.21936 -0.21881 3.33495 R18 2.03240 0.00161 0.00000 -0.00137 -0.00090 2.03150 R19 2.68635 0.00103 0.00000 0.00317 0.00274 2.68909 R20 2.06831 0.00015 0.00000 0.00047 0.00047 2.06878 R21 2.11974 -0.00036 0.00000 -0.00238 -0.00238 2.11736 R22 2.88753 -0.00116 0.00000 -0.00085 -0.00188 2.88565 R23 2.11615 -0.00137 0.00000 -0.00604 -0.00640 2.10975 R24 2.07021 -0.00020 0.00000 0.00337 0.00337 2.07358 R25 2.07364 0.00002 0.00000 -0.00038 -0.00038 2.07326 R26 2.74677 0.00088 0.00000 0.00317 0.00379 2.75056 R27 2.73744 0.00014 0.00000 0.00091 0.00123 2.73867 R28 2.07593 -0.00012 0.00000 0.00010 0.00010 2.07603 A1 2.09003 -0.00005 0.00000 0.00326 0.00112 2.09115 A2 2.07753 0.00008 0.00000 0.00157 0.00266 2.08019 A3 2.10474 -0.00006 0.00000 -0.00535 -0.00444 2.10031 A4 1.67953 -0.00051 0.00000 0.03438 0.03525 1.71478 A5 2.14753 0.00057 0.00000 0.04894 0.04725 2.19478 A6 2.04948 0.00040 0.00000 0.00387 0.00393 2.05340 A7 2.13129 -0.00035 0.00000 -0.01205 -0.01157 2.11971 A8 1.86368 -0.00056 0.00000 -0.03205 -0.03243 1.83125 A9 1.52964 0.00135 0.00000 -0.00796 -0.00912 1.52052 A10 1.55889 -0.00138 0.00000 -0.00162 -0.00055 1.55834 A11 1.34002 0.00105 0.00000 -0.04975 -0.05025 1.28977 A12 2.03034 -0.00019 0.00000 0.00906 0.00893 2.03927 A13 1.58181 0.00006 0.00000 0.00337 0.00386 1.58567 A14 2.01165 0.00097 0.00000 -0.00903 -0.01040 2.00125 A15 2.17143 -0.00021 0.00000 0.00091 0.00085 2.17228 A16 1.93411 -0.00003 0.00000 0.00079 0.00101 1.93512 A17 1.67748 0.00005 0.00000 -0.00402 -0.00395 1.67353 A18 1.94162 0.00024 0.00000 0.01596 0.01513 1.95675 A19 1.30453 0.00015 0.00000 -0.02849 -0.02733 1.27720 A20 1.87965 -0.00082 0.00000 0.04863 0.04826 1.92792 A21 2.04953 0.00005 0.00000 -0.00878 -0.00890 2.04063 A22 1.99796 0.00030 0.00000 0.00094 0.00076 1.99872 A23 2.13626 -0.00025 0.00000 -0.00711 -0.00741 2.12886 A24 2.13261 -0.00011 0.00000 0.00062 0.00046 2.13307 A25 1.77305 0.00103 0.00000 0.01449 0.01154 1.78459 A26 1.84394 -0.00084 0.00000 -0.02878 -0.02671 1.81723 A27 2.29629 -0.00086 0.00000 -0.00189 0.00028 2.29657 A28 1.96509 0.00043 0.00000 0.01579 0.01377 1.97887 A29 1.92221 -0.00026 0.00000 0.00633 0.00564 1.92785 A30 1.05159 0.00056 0.00000 0.03793 0.03741 1.08900 A31 1.54359 -0.00028 0.00000 0.12362 0.12317 1.66675 A32 1.97567 -0.00041 0.00000 -0.01723 -0.01940 1.95627 A33 1.77851 -0.00086 0.00000 0.00693 0.00865 1.78715 A34 2.22366 -0.00157 0.00000 0.01268 0.01415 2.23780 A35 1.87149 0.00013 0.00000 -0.00351 -0.00457 1.86692 A36 1.90792 0.00107 0.00000 0.00914 0.00881 1.91674 A37 2.02204 0.00039 0.00000 -0.00579 -0.00503 2.01701 A38 1.85505 -0.00049 0.00000 -0.01699 -0.01614 1.83890 A39 1.86628 -0.00010 0.00000 0.01611 0.01354 1.87982 A40 1.80712 0.00044 0.00000 0.02545 0.02500 1.83212 A41 2.03175 -0.00072 0.00000 -0.01943 -0.01842 2.01334 A42 1.86710 0.00053 0.00000 0.00052 0.00128 1.86838 A43 1.84589 0.00107 0.00000 0.01916 0.01931 1.86520 A44 1.91056 0.00050 0.00000 0.01789 0.01678 1.92734 A45 2.01012 -0.00106 0.00000 -0.02688 -0.02727 1.98285 A46 1.84434 -0.00045 0.00000 0.00105 -0.00035 1.84398 A47 2.03214 -0.00042 0.00000 -0.01320 -0.01258 2.01956 A48 1.81226 0.00041 0.00000 0.00562 0.00721 1.81946 A49 1.93805 -0.00157 0.00000 0.01873 0.01749 1.95553 A50 1.89855 0.00000 0.00000 0.00299 0.00270 1.90125 A51 1.89291 0.00019 0.00000 -0.00811 -0.00857 1.88434 A52 2.02847 0.00002 0.00000 0.00166 0.00166 2.03013 A53 1.86605 0.00041 0.00000 0.00170 0.00134 1.86739 A54 1.87929 -0.00024 0.00000 -0.00474 -0.00429 1.87499 A55 1.89227 -0.00034 0.00000 0.00665 0.00728 1.89956 A56 1.87263 0.00015 0.00000 -0.00622 -0.00714 1.86549 A57 1.88923 -0.00045 0.00000 -0.00292 -0.00474 1.88449 D1 -1.12041 -0.00012 0.00000 0.02948 0.03046 -1.08995 D2 -1.18699 -0.00046 0.00000 0.08363 0.08644 -1.10054 D3 -3.08517 0.00071 0.00000 0.04496 0.04571 -3.03947 D4 0.47004 0.00112 0.00000 0.04023 0.03996 0.51000 D5 1.86422 -0.00033 0.00000 0.02528 0.02542 1.88964 D6 1.79764 -0.00068 0.00000 0.07944 0.08141 1.87905 D7 -0.10055 0.00050 0.00000 0.04076 0.04067 -0.05988 D8 -2.82852 0.00091 0.00000 0.03603 0.03492 -2.79360 D9 -0.12819 0.00053 0.00000 0.01153 0.01156 -0.11663 D10 2.82380 0.00023 0.00000 -0.02018 -0.02081 2.80299 D11 -3.11033 0.00074 0.00000 0.01515 0.01600 -3.09433 D12 -0.15834 0.00043 0.00000 -0.01656 -0.01637 -0.17471 D13 0.95886 0.00082 0.00000 -0.09854 -0.09868 0.86019 D14 -1.04798 0.00100 0.00000 -0.10109 -0.09984 -1.14782 D15 3.07285 0.00088 0.00000 -0.08987 -0.09039 2.98246 D16 1.06601 0.00105 0.00000 -0.09241 -0.09155 0.97446 D17 -1.17138 0.00105 0.00000 -0.08628 -0.08677 -1.25815 D18 3.10496 0.00122 0.00000 -0.08883 -0.08794 3.01702 D19 1.95111 0.00122 0.00000 -0.00060 -0.00238 1.94874 D20 -2.18872 0.00090 0.00000 0.02287 0.02299 -2.16573 D21 -0.14168 0.00094 0.00000 0.03939 0.04011 -0.10157 D22 0.08923 -0.00205 0.00000 -0.07690 -0.07652 0.01270 D23 -1.89034 -0.00231 0.00000 -0.09608 -0.09436 -1.98470 D24 2.35937 -0.00251 0.00000 -0.09886 -0.09779 2.26158 D25 1.76259 -0.00181 0.00000 -0.04156 -0.04102 1.72157 D26 -0.21698 -0.00207 0.00000 -0.06074 -0.05886 -0.27583 D27 -2.25045 -0.00227 0.00000 -0.06352 -0.06229 -2.31274 D28 2.19970 -0.00080 0.00000 -0.04953 -0.05015 2.14955 D29 0.22013 -0.00105 0.00000 -0.06871 -0.06799 0.15215 D30 -1.81334 -0.00126 0.00000 -0.07149 -0.07142 -1.88476 D31 -2.64298 -0.00178 0.00000 -0.08051 -0.08117 -2.72415 D32 1.66064 -0.00203 0.00000 -0.09968 -0.09901 1.56163 D33 -0.37283 -0.00224 0.00000 -0.10247 -0.10244 -0.47527 D34 1.25648 -0.00048 0.00000 -0.00171 -0.00285 1.25363 D35 -1.69595 -0.00016 0.00000 0.03086 0.03057 -1.66539 D36 1.42298 -0.00116 0.00000 0.03834 0.03682 1.45980 D37 -1.52945 -0.00084 0.00000 0.07091 0.07024 -1.45922 D38 2.96433 -0.00041 0.00000 -0.00417 -0.00489 2.95945 D39 0.01190 -0.00008 0.00000 0.02840 0.02853 0.04043 D40 -0.71702 -0.00076 0.00000 -0.02056 -0.02107 -0.73809 D41 2.61373 -0.00044 0.00000 0.01201 0.01234 2.62608 D42 -1.14277 0.00114 0.00000 -0.08628 -0.08567 -1.22843 D43 0.86107 0.00063 0.00000 -0.09386 -0.09446 0.76661 D44 2.96359 0.00134 0.00000 -0.08732 -0.08670 2.87689 D45 -1.31576 0.00083 0.00000 -0.09489 -0.09550 -1.41125 D46 0.82388 0.00117 0.00000 -0.08120 -0.08013 0.74376 D47 2.82772 0.00066 0.00000 -0.08878 -0.08892 2.73879 D48 -2.71800 -0.00177 0.00000 -0.04219 -0.04251 -2.76051 D49 -0.72187 -0.00134 0.00000 -0.02515 -0.02508 -0.74695 D50 1.26799 -0.00101 0.00000 -0.02510 -0.02508 1.24291 D51 1.83322 -0.00194 0.00000 -0.05363 -0.05435 1.77888 D52 -2.45383 -0.00150 0.00000 -0.03659 -0.03692 -2.49075 D53 -0.46397 -0.00117 0.00000 -0.03654 -0.03692 -0.50089 D54 1.35027 -0.00240 0.00000 -0.06604 -0.06581 1.28446 D55 -2.93678 -0.00196 0.00000 -0.04900 -0.04839 -2.98517 D56 -0.94692 -0.00163 0.00000 -0.04894 -0.04839 -0.99530 D57 -0.07442 -0.00219 0.00000 -0.05425 -0.05430 -0.12872 D58 1.92171 -0.00175 0.00000 -0.03721 -0.03687 1.88484 D59 -2.37161 -0.00142 0.00000 -0.03715 -0.03687 -2.40849 D60 0.80425 0.00193 0.00000 0.00775 0.00647 0.81072 D61 -2.85834 0.00022 0.00000 0.06012 0.05999 -2.79835 D62 0.07039 -0.00076 0.00000 0.10566 0.10539 0.17578 D63 2.09693 0.00018 0.00000 0.08317 0.08223 2.17916 D64 -1.87704 0.00040 0.00000 0.10807 0.10730 -1.76974 D65 -1.63451 -0.00283 0.00000 0.13606 0.13708 -1.49743 D66 0.39203 -0.00189 0.00000 0.11356 0.11392 0.50594 D67 2.70124 -0.00167 0.00000 0.13846 0.13899 2.84023 D68 2.01855 -0.00131 0.00000 0.08245 0.08285 2.10140 D69 -2.23809 -0.00037 0.00000 0.05996 0.05969 -2.17841 D70 0.07112 -0.00015 0.00000 0.08486 0.08476 0.15588 D71 1.82527 0.00028 0.00000 -0.03545 -0.03743 1.78784 D72 -2.81017 0.00120 0.00000 -0.07850 -0.07986 -2.89002 D73 -0.07642 -0.00038 0.00000 -0.04080 -0.04002 -0.11644 D74 0.20251 -0.00129 0.00000 -0.05704 -0.05815 0.14436 D75 1.28191 -0.00348 0.00000 -0.09692 -0.09768 1.18422 D76 -2.11586 0.00146 0.00000 -0.07658 -0.07467 -2.19053 D77 -0.03662 0.00065 0.00000 -0.09416 -0.09433 -0.13095 D78 2.43305 -0.00045 0.00000 -0.07097 -0.07009 2.36296 D79 -0.86942 0.00199 0.00000 0.06317 0.06332 -0.80610 D80 1.15569 0.00283 0.00000 0.09253 0.09121 1.24690 D81 -3.12675 0.00282 0.00000 0.09312 0.09316 -3.03358 D82 3.12197 0.00214 0.00000 0.07266 0.07332 -3.08790 D83 -1.13611 0.00298 0.00000 0.10202 0.10121 -1.03490 D84 0.86464 0.00297 0.00000 0.10261 0.10316 0.96780 D85 1.11227 0.00163 0.00000 0.05148 0.05174 1.16400 D86 3.13738 0.00247 0.00000 0.08083 0.07962 -3.06619 D87 -1.14506 0.00246 0.00000 0.08142 0.08157 -1.06348 D88 -0.29129 0.00205 0.00000 0.07854 0.08116 -0.21014 D89 -2.27187 0.00081 0.00000 0.04765 0.05095 -2.22091 D90 1.86383 0.00129 0.00000 0.05945 0.06194 1.92577 D91 -1.98897 0.00036 0.00000 -0.01132 -0.01168 -2.00064 D92 0.05185 0.00079 0.00000 -0.01840 -0.01964 0.03221 D93 2.08219 0.00048 0.00000 -0.01218 -0.01264 2.06955 D94 2.03564 -0.00056 0.00000 0.07030 0.07040 2.10604 D95 -0.00890 -0.00087 0.00000 0.07006 0.07091 0.06201 D96 -2.03060 -0.00063 0.00000 0.07140 0.07158 -1.95902 Item Value Threshold Converged? Maximum Force 0.003531 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.296469 0.001800 NO RMS Displacement 0.059358 0.001200 NO Predicted change in Energy=-1.603142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665251 0.502372 1.418743 2 6 0 -1.044518 1.240748 0.279797 3 6 0 -0.983569 -1.442307 0.113840 4 6 0 -0.551334 -0.887974 1.339091 5 1 0 -0.319064 1.031870 2.302629 6 1 0 0.016692 -1.458868 2.062219 7 6 0 0.626498 0.745801 -0.979258 8 1 0 0.164642 1.387246 -1.721992 9 6 0 0.685046 -0.669337 -0.860199 10 1 0 0.664851 -1.404136 -1.644634 11 1 0 -0.820612 -2.468879 -0.184711 12 1 0 -1.028239 2.323702 0.353056 13 6 0 -2.276260 -0.784880 -0.353496 14 1 0 -2.875133 -1.369271 -1.059411 15 1 0 -2.913518 -0.697798 0.563971 16 6 0 -1.939388 0.635652 -0.801151 17 1 0 -1.374213 0.524052 -1.757466 18 1 0 -2.796686 1.267171 -1.066230 19 6 0 2.432287 0.269552 0.349593 20 1 0 2.368923 0.441656 1.431281 21 8 0 1.720953 1.335431 -0.340686 22 8 0 1.736051 -0.966177 0.052058 23 1 0 3.443347 0.218626 -0.077092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409340 0.000000 3 C 2.363446 2.688874 0.000000 4 C 1.397277 2.428331 1.412570 0.000000 5 H 1.086954 2.159112 3.369558 2.160591 0.000000 6 H 2.173838 3.404574 2.190201 1.082353 2.524739 7 C 2.734644 2.149997 2.928309 3.071034 3.427347 8 H 3.366888 2.343221 3.563009 3.880654 4.069132 9 C 2.896512 2.817696 2.080988 2.532453 3.729052 10 H 3.845546 3.690635 2.410596 3.263150 4.741635 11 H 3.379872 3.745295 1.081452 2.212181 4.323616 12 H 2.141189 1.085551 3.773864 3.393312 2.443889 13 C 2.719043 2.453858 1.523701 2.418853 3.766457 14 H 3.811544 3.457865 2.227076 3.374093 4.858218 15 H 2.688074 2.707744 2.116982 2.493369 3.570136 16 C 2.563029 1.528196 2.463475 2.971324 3.523619 17 H 3.254443 2.184673 2.742436 3.501373 4.225588 18 H 3.361997 2.209656 3.467165 3.933424 4.188459 19 C 3.285122 3.610576 3.828069 3.349771 3.459105 20 H 3.034808 3.689992 4.064994 3.210034 2.886672 21 O 3.079537 2.835805 3.903443 3.595618 3.352750 22 O 3.129012 3.557239 2.761675 2.625776 3.644278 23 H 4.381622 4.616604 4.732096 4.380367 4.525503 6 7 8 9 10 6 H 0.000000 7 C 3.805655 0.000000 8 H 4.737352 1.084627 0.000000 9 C 3.100095 1.421344 2.289769 0.000000 10 H 3.763491 2.250872 2.836901 1.075023 0.000000 11 H 2.601902 3.613807 4.266575 2.441648 2.339157 12 H 4.280299 2.646316 2.570163 3.655902 4.555667 13 C 3.398172 3.340743 3.542445 3.006565 3.271185 14 H 4.256202 4.091622 4.156637 3.633795 3.588201 15 H 3.377885 4.122771 4.364413 3.870237 4.263986 16 C 4.051191 2.574418 2.416565 2.931576 3.413834 17 H 4.522896 2.158153 1.764777 2.543583 2.808634 18 H 5.013340 3.463752 3.035441 3.989357 4.410518 19 C 3.428647 2.292058 3.268473 2.323351 3.146745 20 H 3.089186 2.989857 3.961833 3.052971 3.971406 21 O 4.060365 1.397595 2.081537 2.315620 3.212610 22 O 2.690667 2.285955 3.339937 1.423003 2.053787 23 H 4.374083 3.004406 3.849841 3.001659 3.579187 11 12 13 14 15 11 H 0.000000 12 H 4.827126 0.000000 13 C 2.232321 3.423457 0.000000 14 H 2.489035 4.363958 1.094750 0.000000 15 H 2.842096 3.567664 1.120458 1.757191 0.000000 16 C 3.357048 2.238728 1.527019 2.227561 2.142562 17 H 3.426029 2.795129 2.120878 2.514898 3.041619 18 H 4.317409 2.501607 2.233774 2.637617 2.555838 19 C 4.285538 4.024274 4.876123 5.730596 5.436851 20 H 4.610399 4.030555 5.125188 6.081375 5.473095 21 O 4.577845 3.002668 4.524776 5.381077 5.141084 22 O 2.975012 4.307575 4.036829 4.760343 4.685357 23 H 5.041389 4.960993 5.813547 6.588592 6.454496 16 17 18 19 20 16 C 0.000000 17 H 1.116430 0.000000 18 H 1.097289 1.747415 0.000000 19 C 4.535392 4.358201 5.508353 0.000000 20 H 4.856226 4.917923 5.796771 1.097124 0.000000 21 O 3.754973 3.499380 4.576039 1.455534 2.087718 22 O 4.099107 3.894728 5.175337 1.449241 2.069970 23 H 5.447202 5.111343 6.404362 1.098589 1.865293 21 22 23 21 O 0.000000 22 O 2.334925 0.000000 23 H 2.069632 2.082137 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572491 0.082248 1.539075 2 6 0 -0.870213 1.190449 0.720850 3 6 0 -1.159292 -1.279770 -0.301156 4 6 0 -0.640562 -1.209542 1.010843 5 1 0 -0.147437 0.250463 2.525230 6 1 0 -0.140300 -2.047351 1.479140 7 6 0 0.703573 0.939979 -0.722393 8 1 0 0.317405 1.837894 -1.192541 9 6 0 0.580395 -0.433289 -1.067621 10 1 0 0.453506 -0.864778 -2.044038 11 1 0 -1.134995 -2.164747 -0.922254 12 1 0 -0.712906 2.180653 1.136989 13 6 0 -2.363001 -0.359002 -0.459067 14 1 0 -3.043004 -0.607011 -1.280386 15 1 0 -2.969732 -0.501301 0.472091 16 6 0 -1.852028 1.079920 -0.445000 17 1 0 -1.320523 1.220334 -1.416701 18 1 0 -2.624350 1.859383 -0.444531 19 6 0 2.452438 -0.151662 0.279266 20 1 0 2.428189 -0.335071 1.360680 21 8 0 1.874601 1.156646 0.009057 22 8 0 1.597821 -1.132304 -0.359695 23 1 0 3.441868 -0.179186 -0.197355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0486645 1.0832491 0.9775875 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3210901827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.021871 -0.000034 0.006956 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217345672500E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0006 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 -0.000365298 0.001523924 0.002657405 2 6 0.007178270 -0.004272684 -0.009011428 3 6 0.010987717 0.003321174 -0.001193577 4 6 0.002618633 0.004109889 -0.000656901 5 1 0.000542399 -0.000047863 -0.000231918 6 1 -0.001628686 -0.000371678 0.000977687 7 6 -0.012148523 0.005711828 0.011738968 8 1 0.009604539 -0.001808774 -0.000802583 9 6 -0.007294606 -0.004083994 -0.000521103 10 1 -0.004564896 -0.000653694 -0.000692697 11 1 -0.000070455 -0.001476444 0.003347528 12 1 0.001515191 0.000233518 -0.004162588 13 6 -0.001344544 0.000539816 0.003379236 14 1 0.004498982 0.000251299 -0.004527845 15 1 -0.005075272 -0.002970505 -0.002952376 16 6 0.003330275 -0.002381170 0.000864152 17 1 -0.007819546 0.006289513 -0.004815280 18 1 -0.003166492 -0.001370447 0.006273257 19 6 -0.000243663 -0.000196707 0.001520380 20 1 -0.000314137 0.000292689 -0.000062389 21 8 -0.000131063 -0.001432247 0.001744419 22 8 0.003949954 -0.001125676 -0.003307859 23 1 -0.000058778 -0.000081769 0.000435513 ------------------------------------------------------------------- Cartesian Forces: Max 0.012148523 RMS 0.004147849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006792926 RMS 0.001388495 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00366 0.00401 0.00546 0.00762 0.00944 Eigenvalues --- 0.01066 0.01192 0.01335 0.01583 0.01630 Eigenvalues --- 0.01799 0.01898 0.02237 0.02294 0.02624 Eigenvalues --- 0.02698 0.02891 0.03118 0.03639 0.04116 Eigenvalues --- 0.04711 0.04856 0.05029 0.05179 0.05347 Eigenvalues --- 0.05741 0.06512 0.06550 0.07149 0.07496 Eigenvalues --- 0.08526 0.08826 0.08930 0.10033 0.10397 Eigenvalues --- 0.10528 0.11888 0.18894 0.20135 0.20943 Eigenvalues --- 0.22205 0.23086 0.23968 0.24673 0.25111 Eigenvalues --- 0.25149 0.26155 0.26524 0.26792 0.27606 Eigenvalues --- 0.28057 0.29192 0.30410 0.31359 0.32614 Eigenvalues --- 0.34095 0.34806 0.42160 0.54197 0.55088 Eigenvalues --- 0.609691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D75 D87 D84 D33 1 0.31199 0.17057 -0.15416 -0.15319 0.14387 D32 D86 D83 D85 D81 1 0.13867 -0.13437 -0.13341 -0.13068 -0.13032 RFO step: Lambda0=4.874348357D-03 Lambda=-1.13825936D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.05352959 RMS(Int)= 0.00367685 Iteration 2 RMS(Cart)= 0.00315455 RMS(Int)= 0.00084867 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00084864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084864 Iteration 1 RMS(Cart)= 0.00013636 RMS(Int)= 0.00006357 Iteration 2 RMS(Cart)= 0.00004755 RMS(Int)= 0.00007038 Iteration 3 RMS(Cart)= 0.00001808 RMS(Int)= 0.00007634 Iteration 4 RMS(Cart)= 0.00000786 RMS(Int)= 0.00007946 Iteration 5 RMS(Cart)= 0.00000391 RMS(Int)= 0.00008108 Iteration 6 RMS(Cart)= 0.00000211 RMS(Int)= 0.00008195 Iteration 7 RMS(Cart)= 0.00000119 RMS(Int)= 0.00008244 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.00008271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66327 0.00087 0.00000 0.00467 0.00455 2.66781 R2 2.64047 -0.00097 0.00000 -0.00179 -0.00132 2.63915 R3 2.05405 -0.00004 0.00000 -0.00018 -0.00018 2.05387 R4 4.06290 -0.00679 0.00000 0.00000 0.00000 4.06291 R5 4.42805 -0.00320 0.00000 -0.00705 -0.00644 4.42161 R6 2.05139 -0.00003 0.00000 -0.00023 -0.00023 2.05117 R7 2.88787 0.00022 0.00000 0.00132 0.00089 2.88876 R8 2.66937 0.00154 0.00000 0.00388 0.00445 2.67382 R9 3.93250 -0.00647 0.00000 0.00000 0.00000 3.93250 R10 4.55537 -0.00261 0.00000 0.00129 0.00189 4.55726 R11 2.04365 0.00047 0.00000 -0.00055 -0.00055 2.04310 R12 2.87938 0.00290 0.00000 0.00282 0.00284 2.88222 R13 2.04535 -0.00001 0.00000 -0.00077 -0.00077 2.04458 R14 2.04965 -0.00004 0.00000 -0.00373 -0.00209 2.04756 R15 2.68595 0.00173 0.00000 0.00422 0.00437 2.69032 R16 2.64107 0.00041 0.00000 0.00048 0.00071 2.64178 R17 3.33495 0.00254 0.00000 0.25174 0.25159 3.58654 R18 2.03150 0.00146 0.00000 -0.00314 -0.00220 2.02929 R19 2.68909 0.00130 0.00000 -0.00191 -0.00228 2.68680 R20 2.06878 0.00032 0.00000 -0.00165 -0.00165 2.06713 R21 2.11736 0.00024 0.00000 0.00125 0.00125 2.11861 R22 2.88565 0.00061 0.00000 0.00135 0.00058 2.88623 R23 2.10975 0.00076 0.00000 -0.00385 -0.00310 2.10665 R24 2.07358 0.00017 0.00000 -0.00077 -0.00077 2.07281 R25 2.07326 0.00000 0.00000 0.00077 0.00077 2.07403 R26 2.75056 0.00045 0.00000 -0.00155 -0.00118 2.74938 R27 2.73867 0.00004 0.00000 -0.00022 -0.00023 2.73844 R28 2.07603 -0.00022 0.00000 -0.00072 -0.00072 2.07531 A1 2.09115 0.00020 0.00000 0.00078 -0.00049 2.09067 A2 2.08019 -0.00005 0.00000 -0.00231 -0.00168 2.07851 A3 2.10031 -0.00018 0.00000 0.00157 0.00208 2.10239 A4 1.71478 -0.00057 0.00000 -0.02876 -0.02796 1.68682 A5 2.19478 -0.00017 0.00000 -0.02996 -0.03132 2.16346 A6 2.05340 0.00022 0.00000 0.00183 0.00166 2.05506 A7 2.11971 0.00023 0.00000 -0.00077 -0.00044 2.11927 A8 1.83125 -0.00050 0.00000 0.01714 0.01706 1.84831 A9 1.52052 0.00125 0.00000 0.02034 0.01895 1.53947 A10 1.55834 -0.00126 0.00000 -0.01785 -0.01744 1.54090 A11 1.28977 0.00146 0.00000 0.05695 0.05687 1.34663 A12 2.03927 -0.00051 0.00000 -0.00413 -0.00404 2.03523 A13 1.58567 -0.00022 0.00000 0.01692 0.01738 1.60305 A14 2.00125 0.00074 0.00000 0.03583 0.03428 2.03553 A15 2.17228 -0.00035 0.00000 -0.00016 -0.00034 2.17193 A16 1.93512 0.00031 0.00000 -0.01183 -0.01127 1.92385 A17 1.67353 0.00030 0.00000 -0.00544 -0.00545 1.66808 A18 1.95675 -0.00031 0.00000 -0.00586 -0.00654 1.95021 A19 1.27720 0.00036 0.00000 0.01821 0.01961 1.29681 A20 1.92792 -0.00136 0.00000 -0.04539 -0.04559 1.88233 A21 2.04063 0.00011 0.00000 0.00877 0.00852 2.04915 A22 1.99872 -0.00006 0.00000 0.00032 0.00015 1.99887 A23 2.12886 -0.00009 0.00000 0.00404 0.00387 2.13273 A24 2.13307 0.00020 0.00000 -0.00155 -0.00146 2.13161 A25 1.78459 0.00035 0.00000 0.00223 -0.00030 1.78429 A26 1.81723 -0.00057 0.00000 0.03181 0.03397 1.85120 A27 2.29657 -0.00014 0.00000 0.00140 0.00325 2.29983 A28 1.97887 -0.00020 0.00000 -0.00861 -0.00966 1.96920 A29 1.92785 -0.00029 0.00000 -0.00433 -0.00504 1.92281 A30 1.08900 0.00043 0.00000 -0.02046 -0.02153 1.06747 A31 1.66675 -0.00085 0.00000 -0.08479 -0.08615 1.58060 A32 1.95627 0.00055 0.00000 0.01159 0.00929 1.96557 A33 1.78715 -0.00071 0.00000 -0.01439 -0.01250 1.77466 A34 2.23780 -0.00153 0.00000 -0.01101 -0.00912 2.22868 A35 1.86692 -0.00043 0.00000 0.00729 0.00649 1.87341 A36 1.91674 0.00102 0.00000 0.00255 0.00201 1.91875 A37 2.01701 0.00000 0.00000 0.00705 0.00770 2.02471 A38 1.83890 0.00089 0.00000 0.00061 0.00105 1.83996 A39 1.87982 -0.00048 0.00000 -0.01238 -0.01421 1.86561 A40 1.83212 -0.00042 0.00000 -0.00462 -0.00494 1.82718 A41 2.01334 -0.00014 0.00000 0.01172 0.01223 2.02556 A42 1.86838 0.00031 0.00000 -0.00367 -0.00301 1.86537 A43 1.86520 0.00063 0.00000 -0.00626 -0.00580 1.85939 A44 1.92734 -0.00061 0.00000 0.00738 0.00743 1.93477 A45 1.98285 -0.00002 0.00000 0.00413 0.00356 1.98641 A46 1.84398 0.00032 0.00000 -0.00586 -0.00732 1.83666 A47 2.01956 -0.00091 0.00000 0.00852 0.00895 2.02851 A48 1.81946 0.00055 0.00000 -0.00812 -0.00711 1.81235 A49 1.95553 -0.00097 0.00000 -0.05361 -0.05340 1.90213 A50 1.90125 0.00016 0.00000 -0.00070 -0.00096 1.90029 A51 1.88434 0.00042 0.00000 0.00645 0.00624 1.89058 A52 2.03013 -0.00003 0.00000 -0.00108 -0.00109 2.02904 A53 1.86739 -0.00010 0.00000 -0.00047 -0.00127 1.86612 A54 1.87499 -0.00023 0.00000 0.00122 0.00184 1.87683 A55 1.89956 -0.00023 0.00000 -0.00547 -0.00490 1.89466 A56 1.86549 0.00055 0.00000 0.00528 0.00442 1.86992 A57 1.88449 0.00044 0.00000 0.00342 0.00128 1.88576 D1 -1.08995 -0.00013 0.00000 -0.03029 -0.02898 -1.11894 D2 -1.10054 -0.00106 0.00000 -0.08338 -0.08169 -1.18223 D3 -3.03947 0.00074 0.00000 -0.03341 -0.03247 -3.07194 D4 0.51000 0.00103 0.00000 -0.02405 -0.02388 0.48612 D5 1.88964 -0.00036 0.00000 -0.02980 -0.02938 1.86025 D6 1.87905 -0.00129 0.00000 -0.08289 -0.08209 1.79696 D7 -0.05988 0.00051 0.00000 -0.03292 -0.03287 -0.09275 D8 -2.79360 0.00080 0.00000 -0.02357 -0.02428 -2.81787 D9 -0.11663 -0.00002 0.00000 0.00811 0.00791 -0.10872 D10 2.80299 0.00026 0.00000 0.02148 0.02053 2.82351 D11 -3.09433 0.00021 0.00000 0.00798 0.00867 -3.08565 D12 -0.17471 0.00048 0.00000 0.02135 0.02129 -0.15342 D13 0.86019 0.00138 0.00000 0.09272 0.09258 0.95276 D14 -1.14782 0.00176 0.00000 0.08523 0.08577 -1.06205 D15 2.98246 0.00122 0.00000 0.08887 0.08860 3.07107 D16 0.97446 0.00161 0.00000 0.08139 0.08179 1.05625 D17 -1.25815 0.00099 0.00000 0.09151 0.09149 -1.16666 D18 3.01702 0.00138 0.00000 0.08403 0.08468 3.10171 D19 1.94874 0.00197 0.00000 0.01419 0.01348 1.96222 D20 -2.16573 0.00110 0.00000 -0.01302 -0.01234 -2.17807 D21 -0.10157 0.00073 0.00000 -0.02105 -0.02045 -0.12202 D22 0.01270 -0.00122 0.00000 0.04005 0.04024 0.05294 D23 -1.98470 -0.00165 0.00000 0.04667 0.04834 -1.93636 D24 2.26158 -0.00192 0.00000 0.04931 0.05001 2.31159 D25 1.72157 -0.00112 0.00000 0.01872 0.01901 1.74059 D26 -0.27583 -0.00155 0.00000 0.02534 0.02712 -0.24871 D27 -2.31274 -0.00182 0.00000 0.02798 0.02879 -2.28395 D28 2.14955 -0.00062 0.00000 0.03569 0.03524 2.18479 D29 0.15215 -0.00104 0.00000 0.04231 0.04334 0.19549 D30 -1.88476 -0.00132 0.00000 0.04495 0.04501 -1.83975 D31 -2.72415 -0.00110 0.00000 0.04801 0.04749 -2.67666 D32 1.56163 -0.00152 0.00000 0.05464 0.05559 1.61723 D33 -0.47527 -0.00180 0.00000 0.05727 0.05726 -0.41801 D34 1.25363 -0.00040 0.00000 -0.01154 -0.01261 1.24102 D35 -1.66539 -0.00063 0.00000 -0.02573 -0.02597 -1.69136 D36 1.45980 -0.00102 0.00000 -0.05317 -0.05518 1.40462 D37 -1.45922 -0.00126 0.00000 -0.06737 -0.06854 -1.52776 D38 2.95945 -0.00022 0.00000 -0.00643 -0.00720 2.95225 D39 0.04043 -0.00046 0.00000 -0.02063 -0.02056 0.01987 D40 -0.73809 -0.00003 0.00000 -0.01014 -0.01065 -0.74874 D41 2.62608 -0.00027 0.00000 -0.02434 -0.02401 2.60206 D42 -1.22843 0.00143 0.00000 0.09208 0.09239 -1.13604 D43 0.76661 0.00078 0.00000 0.09762 0.09698 0.86358 D44 2.87689 0.00179 0.00000 0.09044 0.09086 2.96775 D45 -1.41125 0.00113 0.00000 0.09598 0.09545 -1.31580 D46 0.74376 0.00162 0.00000 0.08559 0.08653 0.83029 D47 2.73879 0.00096 0.00000 0.09113 0.09112 2.82991 D48 -2.76051 -0.00177 0.00000 0.03991 0.03969 -2.72082 D49 -0.74695 -0.00171 0.00000 0.03838 0.03841 -0.70854 D50 1.24291 -0.00114 0.00000 0.02900 0.02925 1.27216 D51 1.77888 -0.00153 0.00000 0.02842 0.02770 1.80658 D52 -2.49075 -0.00146 0.00000 0.02689 0.02642 -2.46433 D53 -0.50089 -0.00090 0.00000 0.01751 0.01727 -0.48362 D54 1.28446 -0.00193 0.00000 0.03710 0.03777 1.32223 D55 -2.98517 -0.00187 0.00000 0.03558 0.03649 -2.94868 D56 -0.99530 -0.00130 0.00000 0.02620 0.02733 -0.96797 D57 -0.12872 -0.00177 0.00000 0.03401 0.03398 -0.09474 D58 1.88484 -0.00170 0.00000 0.03249 0.03270 1.91754 D59 -2.40849 -0.00114 0.00000 0.02311 0.02354 -2.38494 D60 0.81072 0.00159 0.00000 -0.02693 -0.02673 0.78399 D61 -2.79835 -0.00024 0.00000 -0.06056 -0.05938 -2.85773 D62 0.17578 -0.00127 0.00000 -0.10396 -0.10422 0.07156 D63 2.17916 0.00017 0.00000 -0.09818 -0.09929 2.07987 D64 -1.76974 -0.00045 0.00000 -0.09663 -0.09759 -1.86733 D65 -1.49743 -0.00363 0.00000 -0.10238 -0.10085 -1.59828 D66 0.50594 -0.00219 0.00000 -0.09659 -0.09592 0.41002 D67 2.84023 -0.00281 0.00000 -0.09504 -0.09422 2.74601 D68 2.10140 -0.00185 0.00000 -0.06856 -0.06784 2.03356 D69 -2.17841 -0.00042 0.00000 -0.06278 -0.06291 -2.24131 D70 0.15588 -0.00104 0.00000 -0.06123 -0.06121 0.09467 D71 1.78784 0.00017 0.00000 0.01839 0.01689 1.80473 D72 -2.89002 0.00156 0.00000 0.02682 0.02562 -2.86440 D73 -0.11644 0.00016 0.00000 0.00224 0.00274 -0.11370 D74 0.14436 -0.00108 0.00000 0.02960 0.02859 0.17295 D75 1.18422 -0.00266 0.00000 0.08107 0.07971 1.26393 D76 -2.19053 0.00128 0.00000 0.08564 0.08731 -2.10322 D77 -0.13095 0.00139 0.00000 0.09501 0.09459 -0.03636 D78 2.36296 -0.00025 0.00000 0.08887 0.08987 2.45283 D79 -0.80610 0.00170 0.00000 -0.04128 -0.04137 -0.84747 D80 1.24690 0.00147 0.00000 -0.03864 -0.03913 1.20777 D81 -3.03358 0.00188 0.00000 -0.04797 -0.04801 -3.08160 D82 -3.08790 0.00225 0.00000 -0.04960 -0.04930 -3.13720 D83 -1.03490 0.00201 0.00000 -0.04696 -0.04706 -1.08196 D84 0.96780 0.00242 0.00000 -0.05629 -0.05594 0.91186 D85 1.16400 0.00265 0.00000 -0.04811 -0.04812 1.11588 D86 -3.06619 0.00241 0.00000 -0.04547 -0.04588 -3.11206 D87 -1.06348 0.00282 0.00000 -0.05480 -0.05476 -1.11824 D88 -0.21014 0.00176 0.00000 -0.04129 -0.03936 -0.24950 D89 -2.22091 0.00114 0.00000 -0.03435 -0.03215 -2.25306 D90 1.92577 0.00174 0.00000 -0.03729 -0.03543 1.89034 D91 -2.00064 0.00019 0.00000 0.04993 0.04983 -1.95081 D92 0.03221 0.00070 0.00000 0.05689 0.05599 0.08820 D93 2.06955 0.00027 0.00000 0.05092 0.05059 2.12013 D94 2.10604 -0.00091 0.00000 -0.09218 -0.09201 2.01403 D95 0.06201 -0.00126 0.00000 -0.09440 -0.09341 -0.03139 D96 -1.95902 -0.00082 0.00000 -0.09283 -0.09244 -2.05146 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.285122 0.001800 NO RMS Displacement 0.054580 0.001200 NO Predicted change in Energy=-1.126317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668110 0.539379 1.402644 2 6 0 -1.077083 1.254002 0.255874 3 6 0 -0.954374 -1.429387 0.123952 4 6 0 -0.527046 -0.848706 1.341413 5 1 0 -0.321917 1.090472 2.273111 6 1 0 0.044880 -1.402901 2.073792 7 6 0 0.641095 0.792038 -0.951165 8 1 0 0.224741 1.482647 -1.674854 9 6 0 0.668668 -0.630594 -0.904725 10 1 0 0.587040 -1.316107 -1.727267 11 1 0 -0.766712 -2.454573 -0.163605 12 1 0 -1.112200 2.336900 0.321122 13 6 0 -2.271025 -0.804040 -0.325074 14 1 0 -2.891151 -1.415268 -0.987201 15 1 0 -2.880281 -0.688977 0.608989 16 6 0 -1.947510 0.604271 -0.819777 17 1 0 -1.370586 0.458272 -1.762431 18 1 0 -2.802694 1.218149 -1.127938 19 6 0 2.427177 0.202329 0.364869 20 1 0 2.313948 0.290776 1.452954 21 8 0 1.743892 1.317939 -0.271762 22 8 0 1.753890 -1.006220 -0.066452 23 1 0 3.456869 0.183851 -0.016517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411745 0.000000 3 C 2.364961 2.689430 0.000000 4 C 1.396578 2.429468 1.414924 0.000000 5 H 1.086861 2.160153 3.371732 2.161146 0.000000 6 H 2.175143 3.409217 2.191138 1.081947 2.528078 7 C 2.705230 2.149997 2.938728 3.051640 3.378226 8 H 3.340349 2.339815 3.620215 3.885648 4.004880 9 C 2.912003 2.818925 2.080987 2.553906 3.747261 10 H 3.848970 3.647960 2.411597 3.297946 4.756138 11 H 3.380326 3.745106 1.081162 2.213894 4.324670 12 H 2.144291 1.085430 3.774745 3.395804 2.447118 13 C 2.712769 2.449190 1.525206 2.412599 3.760154 14 H 3.804459 3.458479 2.232927 3.366366 4.848642 15 H 2.651876 2.674206 2.119573 2.469752 3.532841 16 C 2.565195 1.528665 2.452082 2.966412 3.527733 17 H 3.243108 2.189266 2.700913 3.471829 4.217224 18 H 3.379500 2.212228 3.463086 3.943115 4.211614 19 C 3.281978 3.660291 3.762369 3.284166 3.462326 20 H 2.992826 3.722888 3.925192 3.063023 2.874014 21 O 3.037688 2.870608 3.871050 3.529001 3.285679 22 O 3.226949 3.636881 2.747729 2.685062 3.765454 23 H 4.376742 4.666491 4.699077 4.333789 4.510386 6 7 8 9 10 6 H 0.000000 7 C 3.784652 0.000000 8 H 4.734035 1.083521 0.000000 9 C 3.139606 1.423657 2.292588 0.000000 10 H 3.840510 2.247116 2.822594 1.073856 0.000000 11 H 2.602045 3.625280 4.332270 2.436488 2.360887 12 H 4.289148 2.660706 2.549722 3.671541 4.519710 13 C 3.387714 3.379333 3.644131 3.001311 3.224421 14 H 4.241474 4.165364 4.310401 3.646207 3.557434 15 H 3.348418 4.126448 4.424144 3.858727 4.227730 16 C 4.046121 2.598729 2.494269 2.894217 3.306861 17 H 4.492674 2.194633 1.897915 2.465735 2.642340 18 H 5.022913 3.474550 3.087788 3.939293 4.274569 19 C 3.342532 2.295603 3.263497 2.323356 3.173135 20 H 2.898733 2.971446 3.945697 3.019026 3.959557 21 O 3.973819 1.397971 2.074516 2.313770 3.224128 22 O 2.767438 2.292327 3.334624 1.421796 2.053260 23 H 4.304514 3.028538 3.857927 3.037482 3.662302 11 12 13 14 15 11 H 0.000000 12 H 4.828305 0.000000 13 C 2.239037 3.409684 0.000000 14 H 2.504337 4.353749 1.093877 0.000000 15 H 2.860316 3.516376 1.121119 1.753693 0.000000 16 C 3.343856 2.236380 1.527328 2.235402 2.141010 17 H 3.377215 2.817303 2.114288 2.534413 3.036279 18 H 4.308602 2.491816 2.239757 2.638658 2.580710 19 C 4.187999 4.133460 4.854060 5.720954 5.387312 20 H 4.431780 4.148031 5.038053 5.996498 5.352776 21 O 4.532845 3.089832 4.541497 5.428250 5.117266 22 O 2.908711 4.420536 4.038279 4.753051 4.693869 23 H 4.982123 5.062214 5.820644 6.617912 6.427484 16 17 18 19 20 16 C 0.000000 17 H 1.114789 0.000000 18 H 1.096882 1.740955 0.000000 19 C 4.550036 4.360495 5.532803 0.000000 20 H 4.839794 4.893112 5.805261 1.097530 0.000000 21 O 3.799486 3.558244 4.627574 1.454910 2.086785 22 O 4.106281 3.844923 5.180447 1.449119 2.074719 23 H 5.479898 5.140802 6.441052 1.098209 1.864683 21 22 23 21 O 0.000000 22 O 2.333232 0.000000 23 H 2.070167 2.078197 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585572 0.199783 1.529114 2 6 0 -0.927864 1.237580 0.635336 3 6 0 -1.110687 -1.306788 -0.216605 4 6 0 -0.602958 -1.126416 1.091709 5 1 0 -0.166819 0.454525 2.499175 6 1 0 -0.086672 -1.915313 1.622464 7 6 0 0.709527 0.943293 -0.726586 8 1 0 0.363324 1.844055 -1.219322 9 6 0 0.577049 -0.433299 -1.064586 10 1 0 0.406668 -0.857359 -2.036343 11 1 0 -1.044106 -2.229234 -0.776580 12 1 0 -0.839602 2.259607 0.990060 13 6 0 -2.354725 -0.448740 -0.422457 14 1 0 -3.049399 -0.788878 -1.195957 15 1 0 -2.933502 -0.528379 0.534404 16 6 0 -1.881553 0.999053 -0.535305 17 1 0 -1.338515 1.054813 -1.507290 18 1 0 -2.666373 1.759572 -0.629206 19 6 0 2.436537 -0.165140 0.302301 20 1 0 2.349796 -0.363991 1.378175 21 8 0 1.874360 1.146562 0.019182 22 8 0 1.624984 -1.133843 -0.406883 23 1 0 3.451929 -0.187128 -0.115500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0480711 1.0787573 0.9786031 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2092564274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 0.024549 0.001550 -0.006903 Ang= 2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206613390999E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0006 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 -0.001030436 0.001254017 0.001971479 2 6 0.009844134 -0.005038004 -0.008232929 3 6 0.010807721 0.004333947 -0.001346352 4 6 0.003672759 0.004119048 -0.001409891 5 1 0.000092186 -0.000081256 -0.000066362 6 1 -0.001229966 -0.000191389 0.000732236 7 6 -0.014426030 0.005655219 0.010767640 8 1 0.007978713 -0.002327663 -0.000174209 9 6 -0.007421288 -0.004492303 0.001870118 10 1 -0.003655370 -0.001314340 -0.000883161 11 1 -0.000338402 -0.001395370 0.003391171 12 1 0.002235894 0.000173540 -0.004139450 13 6 -0.001117246 0.001259078 0.003780276 14 1 0.004896366 0.000292787 -0.005242360 15 1 -0.005534068 -0.003438300 -0.002945338 16 6 0.004183046 -0.002495931 0.000184212 17 1 -0.006693813 0.006732975 -0.005182015 18 1 -0.003575213 -0.001303417 0.006801445 19 6 -0.000236638 -0.000238513 0.001025980 20 1 -0.000264811 0.000246480 -0.000059857 21 8 -0.000507563 -0.000933785 0.001614543 22 8 0.002371581 -0.000687510 -0.002693543 23 1 -0.000051557 -0.000129311 0.000236366 ------------------------------------------------------------------- Cartesian Forces: Max 0.014426030 RMS 0.004279682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008477307 RMS 0.001484305 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00190 0.00377 0.00517 0.00755 0.00943 Eigenvalues --- 0.01080 0.01208 0.01362 0.01574 0.01621 Eigenvalues --- 0.01883 0.01900 0.02240 0.02327 0.02622 Eigenvalues --- 0.02753 0.02895 0.03158 0.03706 0.04139 Eigenvalues --- 0.04709 0.04875 0.05017 0.05254 0.05370 Eigenvalues --- 0.05743 0.06506 0.06564 0.07151 0.07537 Eigenvalues --- 0.08528 0.08841 0.08936 0.10038 0.10402 Eigenvalues --- 0.10547 0.11867 0.18906 0.20095 0.20927 Eigenvalues --- 0.22312 0.23134 0.23988 0.24695 0.25112 Eigenvalues --- 0.25150 0.26157 0.26514 0.26789 0.27613 Eigenvalues --- 0.28093 0.29173 0.30406 0.31373 0.32668 Eigenvalues --- 0.34150 0.34724 0.42240 0.54225 0.55089 Eigenvalues --- 0.609801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D95 D94 D96 D92 D91 1 0.20762 0.20761 0.20556 -0.17529 -0.17239 D93 D78 D77 D84 D87 1 -0.16905 -0.16894 -0.16042 -0.15801 -0.15489 RFO step: Lambda0=1.223195176D-02 Lambda=-4.96462421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06031234 RMS(Int)= 0.03488081 Iteration 2 RMS(Cart)= 0.04691212 RMS(Int)= 0.00487474 Iteration 3 RMS(Cart)= 0.00324140 RMS(Int)= 0.00394262 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.00394262 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00394262 Iteration 1 RMS(Cart)= 0.00008658 RMS(Int)= 0.00005919 Iteration 2 RMS(Cart)= 0.00003550 RMS(Int)= 0.00006584 Iteration 3 RMS(Cart)= 0.00001719 RMS(Int)= 0.00007344 Iteration 4 RMS(Cart)= 0.00000928 RMS(Int)= 0.00007839 Iteration 5 RMS(Cart)= 0.00000523 RMS(Int)= 0.00008136 Iteration 6 RMS(Cart)= 0.00000299 RMS(Int)= 0.00008309 Iteration 7 RMS(Cart)= 0.00000172 RMS(Int)= 0.00008409 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.00008467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66781 0.00008 0.00000 0.01432 0.01404 2.68185 R2 2.63915 -0.00143 0.00000 -0.00373 -0.00509 2.63406 R3 2.05387 -0.00006 0.00000 -0.00033 -0.00033 2.05354 R4 4.06291 -0.00848 0.00000 0.00000 0.00001 4.06292 R5 4.42161 -0.00369 0.00000 0.13476 0.13512 4.55673 R6 2.05117 -0.00015 0.00000 -0.00280 -0.00280 2.04837 R7 2.88876 0.00040 0.00000 0.00434 0.00448 2.89324 R8 2.67382 0.00103 0.00000 0.00916 0.00821 2.68203 R9 3.93250 -0.00765 0.00000 0.00000 -0.00001 3.93249 R10 4.55726 -0.00286 0.00000 0.06003 0.06072 4.61797 R11 2.04310 0.00036 0.00000 -0.00349 -0.00349 2.03961 R12 2.88222 0.00263 0.00000 0.00479 0.00558 2.88781 R13 2.04458 -0.00006 0.00000 0.00034 0.00034 2.04492 R14 2.04756 -0.00034 0.00000 0.00546 0.00526 2.05282 R15 2.69032 0.00191 0.00000 0.00322 0.00265 2.69297 R16 2.64178 0.00009 0.00000 -0.00111 0.00034 2.64212 R17 3.58654 0.00099 0.00000 0.02853 0.02910 3.61564 R18 2.02929 0.00218 0.00000 -0.00215 -0.00155 2.02775 R19 2.68680 0.00045 0.00000 0.00294 0.00189 2.68869 R20 2.06713 0.00023 0.00000 -0.00017 -0.00017 2.06696 R21 2.11861 0.00020 0.00000 0.00168 0.00168 2.12029 R22 2.88623 0.00027 0.00000 -0.00340 -0.00125 2.88498 R23 2.10665 0.00063 0.00000 0.00052 -0.00043 2.10621 R24 2.07281 0.00015 0.00000 -0.00407 -0.00407 2.06874 R25 2.07403 -0.00001 0.00000 -0.00414 -0.00414 2.06989 R26 2.74938 0.00038 0.00000 0.00428 0.00489 2.75427 R27 2.73844 0.00017 0.00000 -0.00476 -0.00612 2.73232 R28 2.07531 -0.00013 0.00000 0.00580 0.00580 2.08112 A1 2.09067 0.00022 0.00000 0.00554 0.00574 2.09640 A2 2.07851 -0.00005 0.00000 -0.00480 -0.00490 2.07362 A3 2.10239 -0.00019 0.00000 -0.00146 -0.00165 2.10074 A4 1.68682 -0.00042 0.00000 -0.01163 -0.01035 1.67647 A5 2.16346 -0.00009 0.00000 -0.01885 -0.02014 2.14332 A6 2.05506 0.00013 0.00000 0.00084 0.00011 2.05518 A7 2.11927 0.00048 0.00000 -0.01391 -0.01388 2.10539 A8 1.84831 -0.00064 0.00000 0.01466 0.01543 1.86374 A9 1.53947 0.00106 0.00000 0.01187 0.00949 1.54895 A10 1.54090 -0.00130 0.00000 0.04676 0.04758 1.58849 A11 1.34663 0.00117 0.00000 -0.01065 -0.01067 1.33596 A12 2.03523 -0.00059 0.00000 0.00672 0.00736 2.04259 A13 1.60305 -0.00058 0.00000 -0.02881 -0.02697 1.57608 A14 2.03553 0.00036 0.00000 -0.05052 -0.05045 1.98509 A15 2.17193 -0.00052 0.00000 0.01767 0.01637 2.18831 A16 1.92385 0.00080 0.00000 -0.03524 -0.03498 1.88887 A17 1.66808 0.00049 0.00000 -0.00889 -0.00929 1.65879 A18 1.95021 -0.00053 0.00000 0.06999 0.06784 2.01806 A19 1.29681 0.00034 0.00000 -0.02915 -0.02751 1.26930 A20 1.88233 -0.00142 0.00000 0.11807 0.11699 1.99932 A21 2.04915 -0.00002 0.00000 0.00299 0.00408 2.05323 A22 1.99887 -0.00008 0.00000 -0.00930 -0.00982 1.98906 A23 2.13273 -0.00012 0.00000 0.00209 0.00193 2.13465 A24 2.13161 0.00028 0.00000 0.00128 0.00134 2.13295 A25 1.78429 0.00010 0.00000 0.00705 0.00720 1.79149 A26 1.85120 -0.00098 0.00000 -0.08903 -0.08634 1.76486 A27 2.29983 0.00003 0.00000 -0.03412 -0.03398 2.26585 A28 1.96920 -0.00046 0.00000 0.02538 0.03148 2.00068 A29 1.92281 -0.00024 0.00000 0.00573 -0.00118 1.92162 A30 1.06747 0.00058 0.00000 -0.03042 -0.03082 1.03665 A31 1.58060 -0.00089 0.00000 -0.01132 -0.01572 1.56488 A32 1.96557 0.00058 0.00000 -0.01341 -0.01624 1.94933 A33 1.77466 -0.00108 0.00000 -0.04995 -0.04435 1.73030 A34 2.22868 -0.00147 0.00000 -0.00809 -0.00473 2.22395 A35 1.87341 -0.00025 0.00000 0.00021 -0.00846 1.86495 A36 1.91875 0.00077 0.00000 0.02503 0.02828 1.94703 A37 2.02471 0.00009 0.00000 0.01022 0.01170 2.03641 A38 1.83996 0.00085 0.00000 0.00655 0.00636 1.84632 A39 1.86561 -0.00046 0.00000 -0.01743 -0.01947 1.84614 A40 1.82718 -0.00042 0.00000 -0.02255 -0.02289 1.80428 A41 2.02556 -0.00021 0.00000 0.01510 0.01572 2.04129 A42 1.86537 0.00032 0.00000 0.00801 0.00863 1.87400 A43 1.85939 0.00050 0.00000 -0.01305 -0.01360 1.84580 A44 1.93477 -0.00068 0.00000 -0.00630 -0.00740 1.92737 A45 1.98641 0.00018 0.00000 0.01378 0.01437 2.00078 A46 1.83666 0.00059 0.00000 -0.01927 -0.01902 1.81764 A47 2.02851 -0.00114 0.00000 0.02306 0.02344 2.05195 A48 1.81235 0.00053 0.00000 -0.00143 -0.00161 1.81075 A49 1.90213 -0.00070 0.00000 0.03659 0.03745 1.93958 A50 1.90029 0.00005 0.00000 -0.00461 0.00144 1.90173 A51 1.89058 0.00026 0.00000 -0.00722 -0.00180 1.88878 A52 2.02904 0.00004 0.00000 0.00186 0.00159 2.03064 A53 1.86612 0.00016 0.00000 0.01536 -0.00774 1.85838 A54 1.87683 -0.00023 0.00000 -0.00512 -0.00067 1.87616 A55 1.89466 -0.00026 0.00000 0.00128 0.00627 1.90093 A56 1.86992 0.00021 0.00000 0.00546 -0.02030 1.84961 A57 1.88576 0.00015 0.00000 -0.00287 -0.03274 1.85303 D1 -1.11894 -0.00009 0.00000 -0.00841 -0.00638 -1.12531 D2 -1.18223 -0.00095 0.00000 0.03432 0.03425 -1.14798 D3 -3.07194 0.00087 0.00000 -0.01884 -0.01824 -3.09019 D4 0.48612 0.00096 0.00000 -0.00348 -0.00335 0.48277 D5 1.86025 -0.00029 0.00000 -0.01355 -0.01207 1.84819 D6 1.79696 -0.00115 0.00000 0.02918 0.02856 1.82552 D7 -0.09275 0.00067 0.00000 -0.02398 -0.02393 -0.11668 D8 -2.81787 0.00076 0.00000 -0.00862 -0.00904 -2.82691 D9 -0.10872 -0.00031 0.00000 0.01557 0.01558 -0.09313 D10 2.82351 0.00011 0.00000 -0.01504 -0.01569 2.80783 D11 -3.08565 -0.00013 0.00000 0.02108 0.02165 -3.06400 D12 -0.15342 0.00029 0.00000 -0.00952 -0.00962 -0.16304 D13 0.95276 0.00093 0.00000 -0.05482 -0.05638 0.89638 D14 -1.06205 0.00153 0.00000 -0.03057 -0.02721 -1.08926 D15 3.07107 0.00070 0.00000 -0.05407 -0.05575 3.01532 D16 1.05625 0.00130 0.00000 -0.02982 -0.02657 1.02968 D17 -1.16666 0.00034 0.00000 -0.04180 -0.04312 -1.20978 D18 3.10171 0.00093 0.00000 -0.01755 -0.01395 3.08776 D19 1.96222 0.00198 0.00000 -0.04564 -0.04437 1.91785 D20 -2.17807 0.00110 0.00000 -0.01553 -0.01544 -2.19351 D21 -0.12202 0.00066 0.00000 -0.01970 -0.01915 -0.14117 D22 0.05294 -0.00106 0.00000 0.02652 0.02606 0.07901 D23 -1.93636 -0.00169 0.00000 0.05950 0.05906 -1.87729 D24 2.31159 -0.00201 0.00000 0.05671 0.05693 2.36852 D25 1.74059 -0.00088 0.00000 0.01958 0.01911 1.75970 D26 -0.24871 -0.00151 0.00000 0.05256 0.05211 -0.19661 D27 -2.28395 -0.00184 0.00000 0.04977 0.04997 -2.23398 D28 2.18479 -0.00043 0.00000 -0.00343 -0.00479 2.18000 D29 0.19549 -0.00106 0.00000 0.02955 0.02821 0.22370 D30 -1.83975 -0.00139 0.00000 0.02676 0.02608 -1.81367 D31 -2.67666 -0.00113 0.00000 0.04297 0.04244 -2.63421 D32 1.61723 -0.00176 0.00000 0.07596 0.07544 1.69267 D33 -0.41801 -0.00208 0.00000 0.07316 0.07331 -0.34470 D34 1.24102 -0.00027 0.00000 0.01545 0.01458 1.25560 D35 -1.69136 -0.00064 0.00000 0.04592 0.04573 -1.64562 D36 1.40462 -0.00059 0.00000 0.05038 0.04844 1.45306 D37 -1.52776 -0.00096 0.00000 0.08085 0.07959 -1.44816 D38 2.95225 -0.00015 0.00000 -0.01319 -0.01408 2.93817 D39 0.01987 -0.00052 0.00000 0.01728 0.01708 0.03694 D40 -0.74874 0.00039 0.00000 -0.04137 -0.04116 -0.78990 D41 2.60206 0.00002 0.00000 -0.01090 -0.01001 2.59205 D42 -1.13604 0.00089 0.00000 -0.08173 -0.08081 -1.21685 D43 0.86358 0.00024 0.00000 -0.11470 -0.11982 0.74376 D44 2.96775 0.00145 0.00000 -0.09456 -0.09307 2.87469 D45 -1.31580 0.00080 0.00000 -0.12752 -0.13209 -1.44789 D46 0.83029 0.00140 0.00000 -0.11905 -0.11941 0.71088 D47 2.82991 0.00075 0.00000 -0.15202 -0.15843 2.67149 D48 -2.72082 -0.00219 0.00000 0.08479 0.08395 -2.63687 D49 -0.70854 -0.00209 0.00000 0.06680 0.06618 -0.64237 D50 1.27216 -0.00154 0.00000 0.07127 0.07030 1.34246 D51 1.80658 -0.00166 0.00000 0.10366 0.10409 1.91067 D52 -2.46433 -0.00155 0.00000 0.08567 0.08631 -2.37802 D53 -0.48362 -0.00101 0.00000 0.09014 0.09043 -0.39319 D54 1.32223 -0.00219 0.00000 0.08845 0.08920 1.41143 D55 -2.94868 -0.00208 0.00000 0.07047 0.07142 -2.87725 D56 -0.96797 -0.00154 0.00000 0.07493 0.07555 -0.89242 D57 -0.09474 -0.00190 0.00000 0.06527 0.06502 -0.02972 D58 1.91754 -0.00180 0.00000 0.04728 0.04724 1.96478 D59 -2.38494 -0.00126 0.00000 0.05175 0.05137 -2.33357 D60 0.78399 0.00164 0.00000 0.11365 0.11132 0.89531 D61 -2.85773 -0.00019 0.00000 0.11107 0.10522 -2.75251 D62 0.07156 -0.00084 0.00000 0.07424 0.07421 0.14577 D63 2.07987 0.00105 0.00000 0.10629 0.10680 2.18667 D64 -1.86733 0.00031 0.00000 0.14027 0.13856 -1.72877 D65 -1.59828 -0.00383 0.00000 -0.01893 -0.01839 -1.61667 D66 0.41002 -0.00195 0.00000 0.01313 0.01421 0.42423 D67 2.74601 -0.00269 0.00000 0.04710 0.04597 2.79198 D68 2.03356 -0.00200 0.00000 -0.02100 -0.02009 2.01347 D69 -2.24131 -0.00011 0.00000 0.01106 0.01250 -2.22881 D70 0.09467 -0.00085 0.00000 0.04503 0.04426 0.13894 D71 1.80473 -0.00024 0.00000 0.17718 0.17628 1.98101 D72 -2.86440 0.00157 0.00000 0.22598 0.22612 -2.63828 D73 -0.11370 0.00024 0.00000 0.21061 0.20926 0.09556 D74 0.17295 -0.00097 0.00000 0.03006 0.02995 0.20291 D75 1.26393 -0.00323 0.00000 -0.04115 -0.04007 1.22386 D76 -2.10322 0.00107 0.00000 -0.24545 -0.23995 -2.34316 D77 -0.03636 0.00111 0.00000 -0.28375 -0.28058 -0.31694 D78 2.45283 -0.00052 0.00000 -0.27054 -0.26766 2.18517 D79 -0.84747 0.00199 0.00000 -0.05829 -0.05673 -0.90421 D80 1.20777 0.00173 0.00000 -0.08076 -0.07986 1.12791 D81 -3.08160 0.00218 0.00000 -0.08328 -0.08259 3.11900 D82 -3.13720 0.00247 0.00000 -0.06908 -0.06811 3.07787 D83 -1.08196 0.00220 0.00000 -0.09155 -0.09124 -1.17320 D84 0.91186 0.00265 0.00000 -0.09408 -0.09397 0.81789 D85 1.11588 0.00289 0.00000 -0.05511 -0.05452 1.06137 D86 -3.11206 0.00263 0.00000 -0.07757 -0.07764 3.09348 D87 -1.11824 0.00308 0.00000 -0.08010 -0.08037 -1.19861 D88 -0.24950 0.00164 0.00000 -0.04635 -0.04631 -0.29580 D89 -2.25306 0.00106 0.00000 -0.01757 -0.01710 -2.27016 D90 1.89034 0.00182 0.00000 -0.03410 -0.03407 1.85627 D91 -1.95081 0.00007 0.00000 -0.37590 -0.37278 -2.32359 D92 0.08820 0.00048 0.00000 -0.37851 -0.37829 -0.29009 D93 2.12013 0.00014 0.00000 -0.37182 -0.37525 1.74489 D94 2.01403 -0.00069 0.00000 0.40808 0.40402 2.41805 D95 -0.03139 -0.00096 0.00000 0.40906 0.40731 0.37592 D96 -2.05146 -0.00064 0.00000 0.40642 0.40901 -1.64244 Item Value Threshold Converged? Maximum Force 0.003092 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.617358 0.001800 NO RMS Displacement 0.088459 0.001200 NO Predicted change in Energy= 9.634199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704944 0.499765 1.398355 2 6 0 -1.092544 1.246512 0.255468 3 6 0 -0.983099 -1.430832 0.071813 4 6 0 -0.579158 -0.886138 1.318595 5 1 0 -0.358140 1.033004 2.279418 6 1 0 -0.011579 -1.457877 2.041068 7 6 0 0.648746 0.785041 -0.918190 8 1 0 0.280922 1.420464 -1.718814 9 6 0 0.711969 -0.636296 -0.837001 10 1 0 0.747741 -1.334967 -1.650628 11 1 0 -0.801166 -2.442808 -0.256407 12 1 0 -1.131239 2.325890 0.347069 13 6 0 -2.309950 -0.784642 -0.324649 14 1 0 -2.982479 -1.384533 -0.944489 15 1 0 -2.883861 -0.655050 0.630725 16 6 0 -1.956112 0.609447 -0.836533 17 1 0 -1.348242 0.417679 -1.750842 18 1 0 -2.775402 1.240098 -1.196355 19 6 0 2.465719 0.244989 0.349784 20 1 0 2.640640 0.376523 1.423037 21 8 0 1.658768 1.356287 -0.138216 22 8 0 1.673143 -0.949958 0.164050 23 1 0 3.361776 0.181656 -0.287308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419175 0.000000 3 C 2.358874 2.685866 0.000000 4 C 1.393884 2.437622 1.419269 0.000000 5 H 1.086687 2.163634 3.366687 2.157577 0.000000 6 H 2.173982 3.416223 2.196031 1.082127 2.526144 7 C 2.698192 2.150004 2.924572 3.050212 3.361547 8 H 3.396522 2.411318 3.596385 3.909732 4.067479 9 C 2.880120 2.827493 2.080982 2.525079 3.693746 10 H 3.843544 3.699173 2.443727 3.283046 4.719695 11 H 3.377312 3.736041 1.079317 2.225565 4.325269 12 H 2.149805 1.083948 3.769704 3.400850 2.450144 13 C 2.682254 2.438073 1.528161 2.388764 3.727541 14 H 3.771825 3.454584 2.243331 3.338547 4.808869 15 H 2.582738 2.639237 2.127702 2.416242 3.456441 16 C 2.563626 1.531035 2.436100 2.962660 3.527332 17 H 3.215279 2.185778 2.621525 3.422408 4.195465 18 H 3.401089 2.222575 3.457523 3.958452 4.238754 19 C 3.349256 3.697726 3.844475 3.389589 3.509791 20 H 3.347944 4.007089 4.268937 3.460104 3.187011 21 O 2.946492 2.781502 3.845985 3.486987 3.165025 22 O 3.046391 3.532967 2.700994 2.531779 3.540202 23 H 4.413713 4.611885 4.648336 4.387490 4.598983 6 7 8 9 10 6 H 0.000000 7 C 3.771461 0.000000 8 H 4.744167 1.086304 0.000000 9 C 3.079253 1.425057 2.278960 0.000000 10 H 3.770980 2.245151 2.795527 1.073038 0.000000 11 H 2.621437 3.599891 4.270178 2.426964 2.360143 12 H 4.294201 2.672722 2.661178 3.684288 4.574192 13 C 3.366359 3.401482 3.676793 3.068632 3.377951 14 H 4.212503 4.230076 4.372342 3.770989 3.796792 15 H 3.299031 4.117319 4.454654 3.883885 4.342280 16 C 4.041736 2.612047 2.537812 2.944576 3.428457 17 H 4.436549 2.194590 1.913316 2.488058 2.734037 18 H 5.039712 3.465435 3.105899 3.976398 4.387466 19 C 3.449232 2.280527 3.230198 2.293635 3.073980 20 H 3.283482 3.100947 4.065626 3.139004 3.994957 21 O 3.931775 1.398150 2.097825 2.314112 3.218728 22 O 2.572832 2.287106 3.332020 1.422795 2.073079 23 H 4.414626 2.850020 3.616009 2.827134 3.315413 11 12 13 14 15 11 H 0.000000 12 H 4.818051 0.000000 13 C 2.242900 3.393519 0.000000 14 H 2.520224 4.343092 1.093786 0.000000 15 H 2.884563 3.469603 1.122011 1.738727 0.000000 16 C 3.314620 2.242210 1.526666 2.245226 2.147677 17 H 3.273380 2.844221 2.098687 2.562988 3.029973 18 H 4.283096 2.502872 2.253018 2.644807 2.634686 19 C 4.273670 4.155510 4.931735 5.832096 5.432035 20 H 4.755543 4.380047 5.376900 6.350273 5.675563 21 O 4.527512 2.993288 4.513209 5.450077 5.027149 22 O 2.920205 4.316159 4.016365 4.805469 4.590321 23 H 4.921266 5.018701 5.753573 6.567679 6.367954 16 17 18 19 20 16 C 0.000000 17 H 1.114559 0.000000 18 H 1.094727 1.737992 0.000000 19 C 4.592686 4.357608 5.554289 0.000000 20 H 5.127382 5.097684 6.077869 1.095341 0.000000 21 O 3.756697 3.538878 4.560155 1.457497 2.088426 22 O 4.074850 3.829623 5.141653 1.445880 2.068973 23 H 5.363262 4.937804 6.293776 1.101279 1.866357 21 22 23 21 O 0.000000 22 O 2.326012 0.000000 23 H 2.074180 2.082247 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564603 0.134539 1.504600 2 6 0 -0.899994 1.222819 0.657715 3 6 0 -1.138162 -1.276459 -0.296622 4 6 0 -0.618755 -1.171269 1.019993 5 1 0 -0.117952 0.342953 2.473081 6 1 0 -0.099673 -1.989145 1.502313 7 6 0 0.720274 0.940319 -0.727002 8 1 0 0.404109 1.819834 -1.280672 9 6 0 0.606082 -0.439739 -1.063432 10 1 0 0.520355 -0.866940 -2.044024 11 1 0 -1.099250 -2.160196 -0.915023 12 1 0 -0.797893 2.224637 1.058814 13 6 0 -2.387262 -0.400963 -0.388978 14 1 0 -3.154713 -0.714033 -1.102682 15 1 0 -2.901325 -0.496871 0.603719 16 6 0 -1.880445 1.034599 -0.503043 17 1 0 -1.338956 1.055662 -1.476997 18 1 0 -2.626987 1.829001 -0.603190 19 6 0 2.503566 -0.145055 0.190950 20 1 0 2.736668 -0.355824 1.240241 21 8 0 1.825018 1.142046 0.105868 22 8 0 1.559148 -1.137855 -0.270561 23 1 0 3.358084 -0.115358 -0.503120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0922919 1.0855497 0.9757189 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8543783345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011614 -0.003350 0.003238 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311308783063E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0008 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 -0.001648383 0.003637678 0.002171824 2 6 0.012023599 -0.008752178 -0.010461650 3 6 0.010496289 0.002725147 0.001053362 4 6 0.006928816 0.004464769 -0.000592816 5 1 -0.000032413 0.000152810 0.000090965 6 1 -0.001820545 -0.000331666 0.001320187 7 6 -0.021064537 0.009259798 0.010488747 8 1 0.007330373 -0.001644047 0.003785757 9 6 -0.018082834 -0.007682137 -0.000473149 10 1 -0.004028114 -0.001532616 -0.000857659 11 1 -0.000471362 -0.001854017 0.003657862 12 1 0.003043351 0.000274093 -0.004632903 13 6 -0.002458098 0.001379396 0.001208710 14 1 0.005982025 0.000242714 -0.006655251 15 1 -0.005654640 -0.002869087 -0.003122443 16 6 0.006190276 -0.003200331 0.000702055 17 1 -0.005951461 0.007485121 -0.006711028 18 1 -0.004452004 -0.001259635 0.007724260 19 6 0.002574454 0.000005800 0.003758044 20 1 -0.001312221 0.000382208 -0.000327854 21 8 0.004001280 -0.000230054 -0.000621428 22 8 0.007747299 -0.001063433 -0.003147724 23 1 0.000658847 0.000409669 0.001642135 ------------------------------------------------------------------- Cartesian Forces: Max 0.021064537 RMS 0.005680816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010211730 RMS 0.001989535 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00295 0.00376 0.00467 0.00780 0.00942 Eigenvalues --- 0.01069 0.01205 0.01357 0.01569 0.01605 Eigenvalues --- 0.01864 0.01895 0.02236 0.02320 0.02607 Eigenvalues --- 0.02749 0.02901 0.03144 0.03687 0.04115 Eigenvalues --- 0.04645 0.04861 0.04964 0.05218 0.05352 Eigenvalues --- 0.05740 0.06463 0.06546 0.07110 0.07508 Eigenvalues --- 0.08504 0.08560 0.08901 0.10022 0.10380 Eigenvalues --- 0.10436 0.11794 0.18727 0.19910 0.20730 Eigenvalues --- 0.22095 0.23054 0.23712 0.24655 0.25108 Eigenvalues --- 0.25147 0.26143 0.26471 0.26775 0.27462 Eigenvalues --- 0.27761 0.29082 0.30153 0.31104 0.31865 Eigenvalues --- 0.33993 0.34512 0.41905 0.54134 0.55026 Eigenvalues --- 0.609691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D96 D95 D94 D92 D93 1 0.33005 0.32679 0.31635 -0.30202 -0.29708 D91 D78 D77 D76 D73 1 -0.28992 -0.23177 -0.22420 -0.21264 0.16461 RFO step: Lambda0=4.462047598D-03 Lambda=-1.44092723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.08760892 RMS(Int)= 0.03655268 Iteration 2 RMS(Cart)= 0.05245848 RMS(Int)= 0.00582957 Iteration 3 RMS(Cart)= 0.00378505 RMS(Int)= 0.00482748 Iteration 4 RMS(Cart)= 0.00000649 RMS(Int)= 0.00482747 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00482747 Iteration 1 RMS(Cart)= 0.00005413 RMS(Int)= 0.00002365 Iteration 2 RMS(Cart)= 0.00001776 RMS(Int)= 0.00002613 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00002788 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00002853 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 -0.00036 0.00000 -0.01593 -0.01616 2.66569 R2 2.63406 -0.00028 0.00000 0.00119 0.00065 2.63470 R3 2.05354 0.00014 0.00000 0.00111 0.00111 2.05465 R4 4.06292 -0.01021 0.00000 0.00000 -0.00001 4.06291 R5 4.55673 -0.00545 0.00000 0.01461 0.01267 4.56940 R6 2.04837 -0.00023 0.00000 0.00267 0.00267 2.05103 R7 2.89324 0.00059 0.00000 -0.00989 -0.01099 2.88224 R8 2.68203 0.00310 0.00000 -0.00416 -0.00446 2.67757 R9 3.93249 -0.00807 0.00000 0.00000 0.00001 3.93249 R10 4.61797 -0.00412 0.00000 0.02668 0.02588 4.64385 R11 2.03961 0.00055 0.00000 0.00337 0.00337 2.04298 R12 2.88781 0.00340 0.00000 0.00619 0.00737 2.89518 R13 2.04492 0.00010 0.00000 0.00080 0.00080 2.04572 R14 2.05282 -0.00165 0.00000 -0.01899 -0.01713 2.03569 R15 2.69297 0.00473 0.00000 -0.00146 -0.00310 2.68987 R16 2.64212 0.00430 0.00000 0.02200 0.02270 2.66482 R17 3.61564 -0.00022 0.00000 -0.10213 -0.10055 3.51509 R18 2.02775 0.00244 0.00000 -0.00460 -0.00477 2.02298 R19 2.68869 0.00562 0.00000 0.02714 0.02667 2.71536 R20 2.06696 -0.00004 0.00000 0.00299 0.00299 2.06995 R21 2.12029 -0.00010 0.00000 -0.00493 -0.00493 2.11536 R22 2.88498 -0.00002 0.00000 0.00979 0.01200 2.89698 R23 2.10621 0.00027 0.00000 0.00793 0.00797 2.11418 R24 2.06874 0.00007 0.00000 0.00479 0.00479 2.07352 R25 2.06989 -0.00048 0.00000 -0.00665 -0.00665 2.06325 R26 2.75427 0.00162 0.00000 -0.00228 -0.00176 2.75251 R27 2.73232 0.00175 0.00000 -0.01651 -0.01742 2.71489 R28 2.08112 -0.00044 0.00000 0.00276 0.00276 2.08387 A1 2.09640 0.00061 0.00000 0.00192 0.00107 2.09748 A2 2.07362 -0.00044 0.00000 0.00166 0.00207 2.07569 A3 2.10074 -0.00016 0.00000 -0.00641 -0.00612 2.09462 A4 1.67647 0.00052 0.00000 0.02054 0.02322 1.69969 A5 2.14332 0.00065 0.00000 0.01428 0.01761 2.16093 A6 2.05518 -0.00046 0.00000 0.00332 0.00249 2.05767 A7 2.10539 0.00110 0.00000 0.01486 0.01339 2.11878 A8 1.86374 -0.00099 0.00000 -0.04633 -0.04611 1.81763 A9 1.54895 0.00056 0.00000 0.00564 0.00122 1.55017 A10 1.58849 -0.00184 0.00000 -0.03770 -0.03822 1.55026 A11 1.33596 0.00111 0.00000 0.00037 -0.00285 1.33311 A12 2.04259 -0.00062 0.00000 -0.00936 -0.00698 2.03561 A13 1.57608 -0.00060 0.00000 -0.01958 -0.01601 1.56007 A14 1.98509 0.00048 0.00000 -0.03628 -0.03370 1.95138 A15 2.18831 -0.00069 0.00000 -0.00941 -0.01035 2.17796 A16 1.88887 0.00148 0.00000 0.05704 0.05425 1.94312 A17 1.65879 0.00102 0.00000 0.02581 0.02466 1.68345 A18 2.01806 -0.00229 0.00000 -0.06439 -0.06720 1.95086 A19 1.26930 0.00058 0.00000 0.01659 0.01617 1.28547 A20 1.99932 -0.00302 0.00000 -0.04592 -0.04766 1.95166 A21 2.05323 0.00008 0.00000 -0.01775 -0.01499 2.03824 A22 1.98906 -0.00069 0.00000 0.01839 0.01740 2.00646 A23 2.13465 -0.00002 0.00000 -0.01456 -0.01411 2.12055 A24 2.13295 0.00092 0.00000 0.00029 0.00061 2.13356 A25 1.79149 -0.00068 0.00000 -0.01291 -0.01313 1.77836 A26 1.76486 0.00026 0.00000 -0.05522 -0.05191 1.71295 A27 2.26585 0.00078 0.00000 0.04052 0.04203 2.30788 A28 2.00068 -0.00132 0.00000 -0.01320 -0.00851 1.99218 A29 1.92162 -0.00045 0.00000 -0.00483 -0.01312 1.90850 A30 1.03665 0.00095 0.00000 0.00013 -0.00183 1.03483 A31 1.56488 -0.00151 0.00000 0.07186 0.06724 1.63212 A32 1.94933 0.00124 0.00000 0.02029 0.01881 1.96814 A33 1.73030 0.00086 0.00000 -0.02303 -0.01494 1.71537 A34 2.22395 -0.00092 0.00000 0.01560 0.01603 2.23998 A35 1.86495 -0.00229 0.00000 -0.03971 -0.04807 1.81688 A36 1.94703 0.00102 0.00000 0.00845 0.01183 1.95887 A37 2.03641 -0.00016 0.00000 -0.03807 -0.03487 2.00154 A38 1.84632 0.00056 0.00000 0.00470 0.00620 1.85252 A39 1.84614 0.00028 0.00000 0.06040 0.05301 1.89916 A40 1.80428 0.00015 0.00000 0.01963 0.01825 1.82254 A41 2.04129 -0.00021 0.00000 -0.03069 -0.02633 2.01495 A42 1.87400 -0.00061 0.00000 -0.01510 -0.01529 1.85871 A43 1.84580 0.00067 0.00000 0.03731 0.03342 1.87921 A44 1.92737 -0.00080 0.00000 -0.01396 -0.01752 1.90985 A45 2.00078 0.00038 0.00000 -0.02077 -0.01909 1.98168 A46 1.81764 0.00120 0.00000 0.02722 0.02863 1.84627 A47 2.05195 -0.00178 0.00000 -0.05015 -0.04846 2.00349 A48 1.81075 0.00038 0.00000 0.02386 0.02613 1.83687 A49 1.93958 -0.00083 0.00000 0.06519 0.05849 1.99808 A50 1.90173 0.00019 0.00000 0.00487 0.01253 1.91426 A51 1.88878 0.00065 0.00000 0.00698 0.01522 1.90400 A52 2.03064 -0.00028 0.00000 0.00112 0.00059 2.03123 A53 1.85838 -0.00125 0.00000 -0.04916 -0.07535 1.78304 A54 1.87616 -0.00002 0.00000 0.00795 0.01209 1.88825 A55 1.90093 0.00059 0.00000 0.02280 0.02574 1.92668 A56 1.84961 0.00208 0.00000 -0.03589 -0.06596 1.78366 A57 1.85303 0.00290 0.00000 -0.03649 -0.06934 1.78369 D1 -1.12531 -0.00024 0.00000 0.02330 0.02476 -1.10056 D2 -1.14798 -0.00179 0.00000 0.02441 0.02534 -1.12265 D3 -3.09019 0.00075 0.00000 0.06417 0.06405 -3.02614 D4 0.48277 0.00086 0.00000 0.04405 0.04224 0.52500 D5 1.84819 -0.00022 0.00000 0.00376 0.00524 1.85343 D6 1.82552 -0.00176 0.00000 0.00488 0.00582 1.83135 D7 -0.11668 0.00077 0.00000 0.04463 0.04454 -0.07215 D8 -2.82691 0.00088 0.00000 0.02452 0.02272 -2.80419 D9 -0.09313 -0.00077 0.00000 -0.02023 -0.01968 -0.11281 D10 2.80783 0.00029 0.00000 -0.00145 -0.00117 2.80666 D11 -3.06400 -0.00077 0.00000 -0.00118 -0.00076 -3.06476 D12 -0.16304 0.00029 0.00000 0.01759 0.01775 -0.14529 D13 0.89638 0.00144 0.00000 -0.04548 -0.04565 0.85073 D14 -1.08926 0.00205 0.00000 -0.01793 -0.01216 -1.10142 D15 3.01532 0.00086 0.00000 -0.04757 -0.04790 2.96742 D16 1.02968 0.00147 0.00000 -0.02002 -0.01441 1.01527 D17 -1.20978 0.00026 0.00000 -0.06183 -0.06038 -1.27016 D18 3.08776 0.00086 0.00000 -0.03428 -0.02689 3.06087 D19 1.91785 0.00267 0.00000 0.10082 0.09842 2.01627 D20 -2.19351 0.00093 0.00000 0.08176 0.07912 -2.11439 D21 -0.14117 0.00065 0.00000 0.08187 0.08267 -0.05849 D22 0.07901 -0.00109 0.00000 -0.11289 -0.11254 -0.03353 D23 -1.87729 -0.00246 0.00000 -0.15738 -0.15505 -2.03234 D24 2.36852 -0.00262 0.00000 -0.16459 -0.16398 2.20453 D25 1.75970 -0.00011 0.00000 -0.08501 -0.08397 1.67573 D26 -0.19661 -0.00148 0.00000 -0.12950 -0.12648 -0.32308 D27 -2.23398 -0.00164 0.00000 -0.13671 -0.13541 -2.36939 D28 2.18000 0.00035 0.00000 -0.09503 -0.09246 2.08754 D29 0.22370 -0.00103 0.00000 -0.13951 -0.13497 0.08873 D30 -1.81367 -0.00119 0.00000 -0.14672 -0.14391 -1.95758 D31 -2.63421 -0.00102 0.00000 -0.13583 -0.13627 -2.77048 D32 1.69267 -0.00239 0.00000 -0.18031 -0.17877 1.51390 D33 -0.34470 -0.00255 0.00000 -0.18752 -0.18771 -0.53241 D34 1.25560 -0.00068 0.00000 -0.00155 -0.00263 1.25297 D35 -1.64562 -0.00160 0.00000 -0.01800 -0.01904 -1.66466 D36 1.45306 -0.00072 0.00000 0.02214 0.02103 1.47409 D37 -1.44816 -0.00164 0.00000 0.00569 0.00462 -1.44354 D38 2.93817 0.00008 0.00000 0.01537 0.01540 2.95357 D39 0.03694 -0.00083 0.00000 -0.00108 -0.00101 0.03593 D40 -0.78990 0.00173 0.00000 0.06449 0.06700 -0.72291 D41 2.59205 0.00081 0.00000 0.04804 0.05059 2.64264 D42 -1.21685 0.00136 0.00000 -0.02389 -0.02396 -1.24081 D43 0.74376 -0.00037 0.00000 -0.07325 -0.07951 0.66425 D44 2.87469 0.00206 0.00000 -0.01401 -0.01326 2.86142 D45 -1.44789 0.00032 0.00000 -0.06338 -0.06881 -1.51670 D46 0.71088 0.00229 0.00000 0.01830 0.01700 0.72788 D47 2.67149 0.00056 0.00000 -0.03106 -0.03855 2.63294 D48 -2.63687 -0.00303 0.00000 -0.17020 -0.17213 -2.80899 D49 -0.64237 -0.00254 0.00000 -0.16308 -0.16417 -0.80654 D50 1.34246 -0.00287 0.00000 -0.15189 -0.15476 1.18770 D51 1.91067 -0.00217 0.00000 -0.15125 -0.15138 1.75928 D52 -2.37802 -0.00168 0.00000 -0.14413 -0.14343 -2.52145 D53 -0.39319 -0.00201 0.00000 -0.13294 -0.13402 -0.52721 D54 1.41143 -0.00257 0.00000 -0.13356 -0.13409 1.27735 D55 -2.87725 -0.00208 0.00000 -0.12644 -0.12613 -3.00338 D56 -0.89242 -0.00241 0.00000 -0.11526 -0.11672 -1.00915 D57 -0.02972 -0.00188 0.00000 -0.12490 -0.12577 -0.15549 D58 1.96478 -0.00139 0.00000 -0.11778 -0.11782 1.84696 D59 -2.33357 -0.00171 0.00000 -0.10660 -0.10841 -2.44199 D60 0.89531 0.00025 0.00000 0.05024 0.05221 0.94752 D61 -2.75251 -0.00243 0.00000 0.10249 0.10114 -2.65136 D62 0.14577 -0.00104 0.00000 0.04618 0.04623 0.19200 D63 2.18667 0.00113 0.00000 0.10635 0.10720 2.29387 D64 -1.72877 -0.00141 0.00000 0.08433 0.08021 -1.64856 D65 -1.61667 -0.00401 0.00000 0.02465 0.02609 -1.59058 D66 0.42423 -0.00185 0.00000 0.08483 0.08706 0.51129 D67 2.79198 -0.00439 0.00000 0.06280 0.06006 2.85205 D68 2.01347 -0.00120 0.00000 -0.02316 -0.02127 1.99220 D69 -2.22881 0.00096 0.00000 0.03701 0.03970 -2.18911 D70 0.13894 -0.00158 0.00000 0.01498 0.01270 0.15164 D71 1.98101 -0.00091 0.00000 0.19313 0.18950 2.17052 D72 -2.63828 0.00161 0.00000 0.17780 0.17591 -2.46237 D73 0.09556 -0.00013 0.00000 0.23387 0.22984 0.32540 D74 0.20291 -0.00094 0.00000 -0.11480 -0.11769 0.08521 D75 1.22386 -0.00273 0.00000 -0.17209 -0.17423 1.04963 D76 -2.34316 0.00115 0.00000 -0.26326 -0.25679 -2.59995 D77 -0.31694 0.00212 0.00000 -0.26363 -0.25688 -0.57382 D78 2.18517 -0.00064 0.00000 -0.27400 -0.27136 1.91381 D79 -0.90421 0.00263 0.00000 0.15577 0.15789 -0.74632 D80 1.12791 0.00254 0.00000 0.16784 0.16647 1.29437 D81 3.11900 0.00292 0.00000 0.19045 0.19238 -2.97181 D82 3.07787 0.00276 0.00000 0.17811 0.17977 -3.02555 D83 -1.17320 0.00267 0.00000 0.19018 0.18835 -0.98485 D84 0.81789 0.00306 0.00000 0.21279 0.21426 1.03215 D85 1.06137 0.00313 0.00000 0.18210 0.18251 1.24387 D86 3.09348 0.00304 0.00000 0.19417 0.19109 -2.99862 D87 -1.19861 0.00342 0.00000 0.21678 0.21700 -0.98161 D88 -0.29580 0.00174 0.00000 0.16959 0.17248 -0.12333 D89 -2.27016 0.00070 0.00000 0.11871 0.12691 -2.14325 D90 1.85627 0.00198 0.00000 0.15173 0.15583 2.01210 D91 -2.32359 0.00142 0.00000 -0.37767 -0.37182 -2.69541 D92 -0.29009 0.00162 0.00000 -0.39318 -0.38737 -0.67747 D93 1.74489 0.00165 0.00000 -0.38752 -0.38931 1.35558 D94 2.41805 -0.00229 0.00000 0.39156 0.38651 2.80456 D95 0.37592 -0.00219 0.00000 0.40797 0.40324 0.77916 D96 -1.64244 -0.00180 0.00000 0.41312 0.41652 -1.22592 Item Value Threshold Converged? Maximum Force 0.005715 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.729417 0.001800 NO RMS Displacement 0.125824 0.001200 NO Predicted change in Energy=-3.928120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766131 0.503674 1.441095 2 6 0 -1.099776 1.244338 0.287858 3 6 0 -1.006786 -1.455047 0.127950 4 6 0 -0.639173 -0.882989 1.371025 5 1 0 -0.439291 1.035428 2.331361 6 1 0 -0.100678 -1.440562 2.126705 7 6 0 0.649554 0.762737 -0.865575 8 1 0 0.312264 1.395906 -1.669179 9 6 0 0.713370 -0.652258 -0.724750 10 1 0 0.842499 -1.390549 -1.489115 11 1 0 -0.817850 -2.480019 -0.159299 12 1 0 -1.081897 2.327340 0.357103 13 6 0 -2.275663 -0.803944 -0.431716 14 1 0 -2.793736 -1.393898 -1.195515 15 1 0 -3.000448 -0.752193 0.419795 16 6 0 -1.957650 0.644241 -0.821298 17 1 0 -1.357259 0.581144 -1.763217 18 1 0 -2.832801 1.254604 -1.077320 19 6 0 2.516262 0.249495 0.243468 20 1 0 3.026631 0.413580 1.194612 21 8 0 1.612805 1.359705 -0.026324 22 8 0 1.606761 -0.853900 0.382452 23 1 0 3.160500 0.107419 -0.640164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410623 0.000000 3 C 2.370412 2.705715 0.000000 4 C 1.394225 2.431240 1.416907 0.000000 5 H 1.087272 2.157728 3.373357 2.154651 0.000000 6 H 2.166321 3.404151 2.194599 1.082551 2.507403 7 C 2.718824 2.150001 2.940938 3.061309 3.388265 8 H 3.410691 2.418021 3.619046 3.916815 4.086453 9 C 2.866354 2.812463 2.080986 2.504972 3.676510 10 H 3.842122 3.724607 2.457420 3.260885 4.703656 11 H 3.386202 3.761685 1.081100 2.219082 4.324935 12 H 2.144878 1.085360 3.790066 3.395623 2.445337 13 C 2.737877 2.468999 1.532061 2.436027 3.793435 14 H 3.829318 3.468456 2.224520 3.389735 4.887115 15 H 2.759063 2.759728 2.133979 2.549032 3.661857 16 C 2.560839 1.525218 2.492433 2.979445 3.521037 17 H 3.259302 2.170952 2.800967 3.533102 4.220736 18 H 3.343267 2.206171 3.482702 3.921187 4.170856 19 C 3.503288 3.750656 3.915441 3.537044 3.703010 20 H 3.801831 4.305764 4.571432 3.892343 3.700203 21 O 2.923260 2.733152 3.848231 3.471840 3.142441 22 O 2.931612 3.425915 2.693841 2.454047 3.399137 23 H 4.461736 4.505969 4.516366 4.411724 4.759165 6 7 8 9 10 6 H 0.000000 7 C 3.790925 0.000000 8 H 4.756554 1.077240 0.000000 9 C 3.068370 1.423416 2.290809 0.000000 10 H 3.737143 2.250038 2.842165 1.070515 0.000000 11 H 2.611631 3.628715 4.310417 2.450527 2.390003 12 H 4.276841 2.634548 2.630032 3.642992 4.575425 13 C 3.417801 3.346583 3.614972 3.007191 3.344418 14 H 4.276902 4.076296 4.201739 3.615446 3.648071 15 H 3.434539 4.155683 4.466789 3.887469 4.338165 16 C 4.060230 2.610271 2.537009 2.970619 3.525221 17 H 4.560459 2.205910 1.860105 2.624347 2.966756 18 H 4.999420 3.523290 3.203389 4.041752 4.546894 19 C 3.640227 2.231141 3.135296 2.236297 2.914288 20 H 3.753225 3.164929 4.066208 3.189222 3.902270 21 O 3.925947 1.410165 2.095635 2.311877 3.208898 22 O 2.510366 2.255512 3.308556 1.436908 2.091615 23 H 4.548306 2.604822 3.291127 2.563729 2.887517 11 12 13 14 15 11 H 0.000000 12 H 4.842220 0.000000 13 C 2.238004 3.442709 0.000000 14 H 2.481437 4.380483 1.095370 0.000000 15 H 2.843320 3.628814 1.119403 1.750355 0.000000 16 C 3.390927 2.233471 1.533018 2.234522 2.139572 17 H 3.497748 2.760576 2.129514 2.507299 3.040296 18 H 4.341682 2.504795 2.228189 2.651426 2.509321 19 C 4.327675 4.156573 4.952591 5.741733 5.609685 20 H 4.998602 4.609111 5.678172 6.546477 6.187491 21 O 4.546344 2.888729 4.468323 5.326063 5.093254 22 O 2.969259 4.165310 3.967189 4.705949 4.608483 23 H 4.770045 4.890861 5.515968 6.165655 6.310287 16 17 18 19 20 16 C 0.000000 17 H 1.118777 0.000000 18 H 1.097261 1.761030 0.000000 19 C 4.615782 4.375036 5.600643 0.000000 20 H 5.381464 5.291061 6.340501 1.091823 0.000000 21 O 3.727200 3.527639 4.569361 1.456567 2.093978 22 O 4.049502 3.930479 5.127030 1.436659 2.069333 23 H 5.149412 4.679296 6.117744 1.102739 1.864956 21 22 23 21 O 0.000000 22 O 2.251040 0.000000 23 H 2.083357 2.093796 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589987 0.103400 1.523855 2 6 0 -0.879780 1.204197 0.690715 3 6 0 -1.161496 -1.297429 -0.300949 4 6 0 -0.655723 -1.194390 1.018598 5 1 0 -0.148347 0.285002 2.500653 6 1 0 -0.159122 -2.019612 1.512876 7 6 0 0.725920 0.920443 -0.710610 8 1 0 0.436140 1.809489 -1.245466 9 6 0 0.604834 -0.463858 -1.019098 10 1 0 0.592930 -0.931044 -1.982217 11 1 0 -1.128236 -2.192668 -0.906109 12 1 0 -0.711887 2.200052 1.088322 13 6 0 -2.357912 -0.364400 -0.513687 14 1 0 -2.990068 -0.619486 -1.371092 15 1 0 -3.023775 -0.504548 0.375159 16 6 0 -1.867468 1.087254 -0.465610 17 1 0 -1.330919 1.259355 -1.432128 18 1 0 -2.664053 1.841412 -0.439559 19 6 0 2.561063 -0.124136 0.009874 20 1 0 3.137684 -0.328659 0.914172 21 8 0 1.803420 1.108258 0.179493 22 8 0 1.519032 -1.105254 -0.114909 23 1 0 3.133333 -0.049819 -0.929815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0988052 1.0862181 0.9763685 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0260072423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007288 0.001090 0.002955 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.312826545207E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0008 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 -0.001019780 0.001712475 0.003556672 2 6 0.009043245 -0.005590875 -0.012272961 3 6 0.011547006 0.012383171 -0.005766934 4 6 -0.000947735 0.002721890 -0.000586175 5 1 0.000369455 0.000275950 0.000346836 6 1 -0.001646084 -0.001140353 0.001115918 7 6 -0.025771249 0.013492991 0.014084554 8 1 0.004662205 -0.001811860 0.000226835 9 6 -0.022010990 -0.010587180 -0.000896642 10 1 -0.005437085 -0.001501303 -0.001728630 11 1 -0.000417006 -0.001072547 0.003558487 12 1 0.001859385 0.000397274 -0.003575510 13 6 0.002044039 -0.000100043 0.005860289 14 1 0.004962925 0.001404534 -0.004538867 15 1 -0.002486143 -0.003545645 -0.001959906 16 6 0.007459070 -0.006382246 -0.001318646 17 1 -0.008057980 0.005970150 -0.003318211 18 1 -0.002546226 -0.001399974 0.005119455 19 6 0.007577794 0.002955562 0.012821667 20 1 -0.002092511 0.000809509 0.000765101 21 8 0.006827446 0.004280539 -0.008356264 22 8 0.012718903 -0.013585886 -0.005828278 23 1 0.003361313 0.000313867 0.002691210 ------------------------------------------------------------------- Cartesian Forces: Max 0.025771249 RMS 0.007090774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012010427 RMS 0.002642864 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00217 0.00453 0.00753 0.00840 0.00954 Eigenvalues --- 0.01062 0.01204 0.01359 0.01578 0.01612 Eigenvalues --- 0.01886 0.01898 0.02234 0.02336 0.02645 Eigenvalues --- 0.02773 0.02936 0.03208 0.03720 0.04178 Eigenvalues --- 0.04702 0.04888 0.04987 0.05217 0.05371 Eigenvalues --- 0.05727 0.06545 0.06590 0.07009 0.07566 Eigenvalues --- 0.08504 0.08818 0.08913 0.10034 0.10231 Eigenvalues --- 0.10408 0.11950 0.18628 0.20207 0.20961 Eigenvalues --- 0.21797 0.22997 0.23128 0.24685 0.25098 Eigenvalues --- 0.25151 0.26114 0.26322 0.26580 0.26808 Eigenvalues --- 0.27669 0.29251 0.29772 0.29977 0.31324 Eigenvalues --- 0.33756 0.34924 0.41417 0.54208 0.55129 Eigenvalues --- 0.609721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D84 D75 D87 D33 D32 1 0.19804 -0.19748 0.19653 -0.18775 -0.18538 D88 D83 D86 D24 D81 1 0.18470 0.18039 0.17888 -0.17036 0.16815 RFO step: Lambda0=1.178664861D-02 Lambda=-1.43568280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.06108113 RMS(Int)= 0.00351915 Iteration 2 RMS(Cart)= 0.00373923 RMS(Int)= 0.00156477 Iteration 3 RMS(Cart)= 0.00001208 RMS(Int)= 0.00156472 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00156472 Iteration 1 RMS(Cart)= 0.00011650 RMS(Int)= 0.00008086 Iteration 2 RMS(Cart)= 0.00005177 RMS(Int)= 0.00009001 Iteration 3 RMS(Cart)= 0.00002608 RMS(Int)= 0.00010103 Iteration 4 RMS(Cart)= 0.00001417 RMS(Int)= 0.00010845 Iteration 5 RMS(Cart)= 0.00000797 RMS(Int)= 0.00011297 Iteration 6 RMS(Cart)= 0.00000454 RMS(Int)= 0.00011566 Iteration 7 RMS(Cart)= 0.00000261 RMS(Int)= 0.00011722 Iteration 8 RMS(Cart)= 0.00000150 RMS(Int)= 0.00011814 Iteration 9 RMS(Cart)= 0.00000086 RMS(Int)= 0.00011866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66569 0.00135 0.00000 0.00986 0.00955 2.67524 R2 2.63470 -0.00082 0.00000 -0.00416 -0.00293 2.63177 R3 2.05465 0.00053 0.00000 -0.00030 -0.00030 2.05435 R4 4.06291 -0.00921 0.00000 0.00000 -0.00001 4.06290 R5 4.56940 -0.00495 0.00000 -0.00986 -0.01017 4.55922 R6 2.05103 0.00020 0.00000 -0.00067 -0.00067 2.05037 R7 2.88224 -0.00085 0.00000 0.00496 0.00320 2.88544 R8 2.67757 0.00038 0.00000 0.00772 0.00916 2.68673 R9 3.93249 -0.01003 0.00000 0.00000 0.00000 3.93250 R10 4.64385 -0.00336 0.00000 0.01411 0.01408 4.65793 R11 2.04298 0.00000 0.00000 -0.00205 -0.00205 2.04094 R12 2.89518 -0.00387 0.00000 0.00376 0.00366 2.89883 R13 2.04572 0.00055 0.00000 -0.00101 -0.00101 2.04471 R14 2.03569 0.00111 0.00000 -0.00145 0.00160 2.03728 R15 2.68987 0.00857 0.00000 0.01247 0.01245 2.70232 R16 2.66482 0.00841 0.00000 -0.00155 -0.00130 2.66353 R17 3.51509 0.00081 0.00000 0.22733 0.22819 3.74327 R18 2.02298 0.00183 0.00000 0.00089 0.00115 2.02413 R19 2.71536 0.01201 0.00000 0.00379 0.00343 2.71879 R20 2.06995 0.00006 0.00000 -0.00308 -0.00308 2.06687 R21 2.11536 -0.00005 0.00000 0.00270 0.00270 2.11806 R22 2.89698 -0.00212 0.00000 -0.00533 -0.00647 2.89052 R23 2.11418 -0.00242 0.00000 -0.00671 -0.00516 2.10902 R24 2.07352 0.00006 0.00000 -0.00372 -0.00372 2.06980 R25 2.06325 -0.00019 0.00000 0.00022 0.00022 2.06346 R26 2.75251 0.00840 0.00000 0.00154 0.00176 2.75427 R27 2.71489 0.00832 0.00000 0.00598 0.00601 2.72090 R28 2.08387 -0.00023 0.00000 -0.00128 -0.00128 2.08259 A1 2.09748 -0.00072 0.00000 0.00057 -0.00167 2.09581 A2 2.07569 0.00043 0.00000 -0.00350 -0.00242 2.07327 A3 2.09462 0.00033 0.00000 0.00386 0.00485 2.09947 A4 1.69969 0.00068 0.00000 -0.03662 -0.03474 1.66495 A5 2.16093 0.00147 0.00000 -0.03782 -0.03731 2.12362 A6 2.05767 -0.00022 0.00000 -0.00417 -0.00377 2.05390 A7 2.11878 -0.00019 0.00000 0.00423 0.00392 2.12270 A8 1.81763 -0.00063 0.00000 0.03429 0.03379 1.85142 A9 1.55017 0.00054 0.00000 0.01494 0.01220 1.56237 A10 1.55026 -0.00112 0.00000 0.00186 0.00149 1.55176 A11 1.33311 0.00031 0.00000 0.04758 0.04611 1.37922 A12 2.03561 0.00016 0.00000 -0.00418 -0.00381 2.03180 A13 1.56007 0.00137 0.00000 -0.00349 -0.00215 1.55792 A14 1.95138 0.00261 0.00000 0.01141 0.01161 1.96299 A15 2.17796 -0.00053 0.00000 0.00663 0.00665 2.18460 A16 1.94312 -0.00028 0.00000 -0.01831 -0.01811 1.92501 A17 1.68345 -0.00042 0.00000 -0.00379 -0.00393 1.67952 A18 1.95086 0.00020 0.00000 0.01460 0.01286 1.96371 A19 1.28547 -0.00019 0.00000 0.01168 0.01233 1.29780 A20 1.95166 -0.00147 0.00000 -0.01069 -0.01229 1.93937 A21 2.03824 0.00019 0.00000 0.00839 0.00842 2.04665 A22 2.00646 -0.00010 0.00000 -0.00517 -0.00526 2.00120 A23 2.12055 0.00054 0.00000 0.00878 0.00862 2.12917 A24 2.13356 -0.00036 0.00000 -0.00032 -0.00029 2.13327 A25 1.77836 -0.00004 0.00000 -0.00868 -0.01101 1.76735 A26 1.71295 0.00158 0.00000 0.04182 0.04446 1.75740 A27 2.30788 -0.00156 0.00000 0.00440 0.00648 2.31436 A28 1.99218 0.00141 0.00000 -0.01416 -0.01484 1.97733 A29 1.90850 -0.00102 0.00000 0.00082 -0.00021 1.90829 A30 1.03483 0.00058 0.00000 -0.01415 -0.01619 1.01864 A31 1.63212 -0.00091 0.00000 -0.10406 -0.10739 1.52473 A32 1.96814 -0.00100 0.00000 0.01705 0.01535 1.98349 A33 1.71537 0.00193 0.00000 -0.01055 -0.00825 1.70711 A34 2.23998 -0.00279 0.00000 -0.01865 -0.01747 2.22251 A35 1.81688 -0.00079 0.00000 0.01365 0.01244 1.82932 A36 1.95887 0.00128 0.00000 -0.00802 -0.00817 1.95070 A37 2.00154 -0.00031 0.00000 0.01540 0.01637 2.01791 A38 1.85252 -0.00073 0.00000 -0.00337 -0.00196 1.85057 A39 1.89916 0.00140 0.00000 -0.02395 -0.02801 1.87115 A40 1.82254 0.00057 0.00000 -0.00634 -0.00704 1.81550 A41 2.01495 -0.00159 0.00000 0.01803 0.02021 2.03516 A42 1.85871 0.00073 0.00000 -0.00155 -0.00129 1.85742 A43 1.87921 -0.00034 0.00000 -0.01905 -0.01904 1.86018 A44 1.90985 0.00099 0.00000 0.00847 0.00640 1.91625 A45 1.98168 -0.00041 0.00000 0.01502 0.01426 1.99595 A46 1.84627 0.00046 0.00000 -0.02021 -0.02177 1.82450 A47 2.00349 -0.00025 0.00000 0.02754 0.02827 2.03177 A48 1.83687 -0.00028 0.00000 -0.01414 -0.01098 1.82589 A49 1.99808 -0.00174 0.00000 -0.05836 -0.06184 1.93624 A50 1.91426 0.00203 0.00000 -0.00461 -0.00435 1.90991 A51 1.90400 0.00250 0.00000 0.00174 0.00202 1.90602 A52 2.03123 -0.00106 0.00000 -0.00151 -0.00156 2.02966 A53 1.78304 -0.00203 0.00000 0.01930 0.01703 1.80007 A54 1.88825 -0.00096 0.00000 -0.00364 -0.00291 1.88534 A55 1.92668 -0.00061 0.00000 -0.00863 -0.00793 1.91875 A56 1.78366 0.00578 0.00000 0.02742 0.02612 1.80978 A57 1.78369 0.00499 0.00000 0.03586 0.03312 1.81681 D1 -1.10056 -0.00051 0.00000 -0.04081 -0.03927 -1.13982 D2 -1.12265 -0.00075 0.00000 -0.08842 -0.08638 -1.20903 D3 -3.02614 -0.00011 0.00000 -0.05744 -0.05669 -3.08283 D4 0.52500 0.00051 0.00000 -0.04509 -0.04581 0.47920 D5 1.85343 -0.00021 0.00000 -0.03481 -0.03407 1.81936 D6 1.83135 -0.00045 0.00000 -0.08242 -0.08119 1.75016 D7 -0.07215 0.00019 0.00000 -0.05144 -0.05150 -0.12364 D8 -2.80419 0.00081 0.00000 -0.03909 -0.04062 -2.84481 D9 -0.11281 0.00057 0.00000 0.00344 0.00315 -0.10966 D10 2.80666 0.00087 0.00000 0.01916 0.01841 2.82507 D11 -3.06476 0.00026 0.00000 -0.00182 -0.00133 -3.06609 D12 -0.14529 0.00056 0.00000 0.01389 0.01394 -0.13135 D13 0.85073 0.00152 0.00000 0.08870 0.08820 0.93893 D14 -1.10142 0.00216 0.00000 0.07802 0.07848 -1.02294 D15 2.96742 0.00135 0.00000 0.08098 0.08076 3.04818 D16 1.01527 0.00198 0.00000 0.07030 0.07104 1.08631 D17 -1.27016 0.00160 0.00000 0.08437 0.08456 -1.18560 D18 3.06087 0.00223 0.00000 0.07369 0.07484 3.13571 D19 2.01627 0.00071 0.00000 -0.03334 -0.03499 1.98128 D20 -2.11439 0.00016 0.00000 -0.05292 -0.05318 -2.16756 D21 -0.05849 0.00060 0.00000 -0.06497 -0.06375 -0.12225 D22 -0.03353 -0.00175 0.00000 0.09171 0.09268 0.05915 D23 -2.03234 -0.00261 0.00000 0.12132 0.12497 -1.90737 D24 2.20453 -0.00267 0.00000 0.12406 0.12548 2.33002 D25 1.67573 -0.00064 0.00000 0.05818 0.05964 1.73536 D26 -0.32308 -0.00150 0.00000 0.08779 0.09193 -0.23116 D27 -2.36939 -0.00156 0.00000 0.09053 0.09244 -2.27695 D28 2.08754 0.00013 0.00000 0.07465 0.07609 2.16363 D29 0.08873 -0.00073 0.00000 0.10426 0.10838 0.19711 D30 -1.95758 -0.00079 0.00000 0.10699 0.10890 -1.84868 D31 -2.77048 -0.00106 0.00000 0.10395 0.10345 -2.66703 D32 1.51390 -0.00192 0.00000 0.13356 0.13575 1.64964 D33 -0.53241 -0.00197 0.00000 0.13629 0.13626 -0.39615 D34 1.25297 0.00015 0.00000 -0.00016 -0.00128 1.25170 D35 -1.66466 -0.00028 0.00000 -0.01728 -0.01784 -1.68250 D36 1.47409 -0.00075 0.00000 -0.03125 -0.03287 1.44123 D37 -1.44354 -0.00118 0.00000 -0.04838 -0.04943 -1.49297 D38 2.95357 0.00056 0.00000 -0.00670 -0.00708 2.94649 D39 0.03593 0.00013 0.00000 -0.02383 -0.02364 0.01229 D40 -0.72291 -0.00059 0.00000 -0.01168 -0.01153 -0.73444 D41 2.64264 -0.00102 0.00000 -0.02880 -0.02809 2.61455 D42 -1.24081 0.00131 0.00000 0.06783 0.06838 -1.17243 D43 0.66425 0.00108 0.00000 0.08308 0.08290 0.74715 D44 2.86142 0.00169 0.00000 0.06185 0.06220 2.92363 D45 -1.51670 0.00146 0.00000 0.07710 0.07672 -1.43998 D46 0.72788 0.00162 0.00000 0.04869 0.04967 0.77755 D47 2.63294 0.00139 0.00000 0.06394 0.06419 2.69712 D48 -2.80899 -0.00062 0.00000 0.08528 0.08469 -2.72430 D49 -0.80654 -0.00055 0.00000 0.08354 0.08352 -0.72302 D50 1.18770 0.00059 0.00000 0.06877 0.06824 1.25594 D51 1.75928 -0.00218 0.00000 0.09118 0.08995 1.84923 D52 -2.52145 -0.00212 0.00000 0.08945 0.08877 -2.43268 D53 -0.52721 -0.00097 0.00000 0.07467 0.07350 -0.45371 D54 1.27735 -0.00272 0.00000 0.09262 0.09241 1.36975 D55 -3.00338 -0.00266 0.00000 0.09089 0.09123 -2.91215 D56 -1.00915 -0.00151 0.00000 0.07612 0.07596 -0.93319 D57 -0.15549 -0.00190 0.00000 0.08102 0.08090 -0.07459 D58 1.84696 -0.00184 0.00000 0.07929 0.07972 1.92669 D59 -2.44199 -0.00069 0.00000 0.06451 0.06445 -2.37754 D60 0.94752 0.00071 0.00000 -0.07264 -0.07018 0.87734 D61 -2.65136 -0.00280 0.00000 -0.09951 -0.09568 -2.74705 D62 0.19200 -0.00129 0.00000 -0.09053 -0.09042 0.10157 D63 2.29387 -0.00071 0.00000 -0.07567 -0.07682 2.21706 D64 -1.64856 -0.00273 0.00000 -0.09173 -0.09325 -1.74181 D65 -1.59058 -0.00277 0.00000 -0.07671 -0.07378 -1.66436 D66 0.51129 -0.00220 0.00000 -0.06186 -0.06017 0.45112 D67 2.85205 -0.00421 0.00000 -0.07791 -0.07661 2.77543 D68 1.99220 0.00013 0.00000 -0.04780 -0.04607 1.94613 D69 -2.18911 0.00070 0.00000 -0.03294 -0.03246 -2.22157 D70 0.15164 -0.00132 0.00000 -0.04900 -0.04890 0.10275 D71 2.17052 -0.00242 0.00000 -0.00652 -0.00789 2.16263 D72 -2.46237 0.00027 0.00000 0.00458 0.00264 -2.45973 D73 0.32540 -0.00275 0.00000 -0.01421 -0.01411 0.31129 D74 0.08521 -0.00087 0.00000 0.09391 0.09106 0.17627 D75 1.04963 -0.00283 0.00000 0.17212 0.16788 1.21751 D76 -2.59995 0.00482 0.00000 0.07350 0.07503 -2.52492 D77 -0.57382 0.00420 0.00000 0.09192 0.09209 -0.48173 D78 1.91381 0.00061 0.00000 0.07120 0.07178 1.98559 D79 -0.74632 0.00054 0.00000 -0.09684 -0.09696 -0.84329 D80 1.29437 0.00174 0.00000 -0.10631 -0.10881 1.18556 D81 -2.97181 0.00156 0.00000 -0.12198 -0.12175 -3.09355 D82 -3.02555 0.00104 0.00000 -0.11184 -0.11118 -3.13673 D83 -0.98485 0.00225 0.00000 -0.12131 -0.12303 -1.10789 D84 1.03215 0.00207 0.00000 -0.13698 -0.13596 0.89619 D85 1.24387 0.00073 0.00000 -0.11293 -0.11284 1.13103 D86 -2.99862 0.00194 0.00000 -0.12240 -0.12469 -3.12331 D87 -0.98161 0.00176 0.00000 -0.13807 -0.13763 -1.11924 D88 -0.12333 0.00127 0.00000 -0.13512 -0.13010 -0.25342 D89 -2.14325 0.00095 0.00000 -0.10635 -0.09972 -2.24297 D90 2.01210 0.00115 0.00000 -0.12092 -0.11611 1.89599 D91 -2.69541 0.00399 0.00000 0.06475 0.06497 -2.63044 D92 -0.67747 0.00665 0.00000 0.07449 0.07402 -0.60344 D93 1.35558 0.00461 0.00000 0.07245 0.07198 1.42755 D94 2.80456 -0.00552 0.00000 -0.10102 -0.10121 2.70335 D95 0.77916 -0.00785 0.00000 -0.10597 -0.10557 0.67359 D96 -1.22592 -0.00547 0.00000 -0.10811 -0.10760 -1.33352 Item Value Threshold Converged? Maximum Force 0.012093 0.000450 NO RMS Force 0.002349 0.000300 NO Maximum Displacement 0.235900 0.001800 NO RMS Displacement 0.061331 0.001200 NO Predicted change in Energy= 1.025883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757886 0.518149 1.417861 2 6 0 -1.133681 1.244557 0.262332 3 6 0 -0.998407 -1.448001 0.118001 4 6 0 -0.610070 -0.865246 1.355330 5 1 0 -0.423229 1.066263 2.295012 6 1 0 -0.060066 -1.417507 2.105836 7 6 0 0.658854 0.809052 -0.842040 8 1 0 0.357933 1.495078 -1.617334 9 6 0 0.690234 -0.618875 -0.771691 10 1 0 0.775746 -1.307818 -1.587380 11 1 0 -0.799204 -2.466975 -0.179400 12 1 0 -1.183263 2.325606 0.340554 13 6 0 -2.300037 -0.810853 -0.384939 14 1 0 -2.892261 -1.423466 -1.070682 15 1 0 -2.957712 -0.698371 0.515656 16 6 0 -1.959753 0.605534 -0.851541 17 1 0 -1.323459 0.457105 -1.756336 18 1 0 -2.797980 1.218076 -1.200590 19 6 0 2.524121 0.213069 0.275573 20 1 0 2.972398 0.317559 1.265755 21 8 0 1.635372 1.340578 0.024285 22 8 0 1.629244 -0.914905 0.277378 23 1 0 3.224615 0.135645 -0.571688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415675 0.000000 3 C 2.369226 2.699815 0.000000 4 C 1.392674 2.433122 1.421756 0.000000 5 H 1.087115 2.160629 3.375164 2.156071 0.000000 6 H 2.169568 3.411413 2.198386 1.082015 2.517298 7 C 2.683082 2.149996 2.960149 3.040046 3.328387 8 H 3.378144 2.412638 3.675971 3.917256 4.012549 9 C 2.860772 2.805040 2.080988 2.505136 3.672079 10 H 3.836360 3.685372 2.464873 3.282666 4.706036 11 H 3.385840 3.752662 1.080017 2.226365 4.329878 12 H 2.146727 1.085008 3.784681 3.397036 2.446119 13 C 2.719295 2.450318 1.533997 2.426414 3.772018 14 H 3.810285 3.462352 2.236125 3.377209 4.860326 15 H 2.670791 2.676982 2.135170 2.498864 3.564218 16 C 2.569495 1.526912 2.466010 2.975755 3.531852 17 H 3.224768 2.175114 2.692253 3.455431 4.194629 18 H 3.392368 2.216017 3.476364 3.957260 4.228679 19 C 3.488477 3.800482 3.897716 3.485942 3.673275 20 H 3.738769 4.327363 4.494645 3.773742 3.626322 21 O 2.888967 2.780925 3.836893 3.417507 3.077221 22 O 3.008777 3.506745 2.685916 2.485754 3.494070 23 H 4.468214 4.573841 4.562623 4.406812 4.731891 6 7 8 9 10 6 H 0.000000 7 C 3.763560 0.000000 8 H 4.745511 1.078085 0.000000 9 C 3.079111 1.430004 2.300942 0.000000 10 H 3.788200 2.247295 2.834024 1.071122 0.000000 11 H 2.621071 3.646557 4.370867 2.446366 2.409672 12 H 4.288203 2.663054 2.626479 3.662929 4.555921 13 C 3.404330 3.404125 3.728394 3.021284 3.339653 14 H 4.255777 4.200813 4.402328 3.683889 3.706026 15 H 3.382630 4.146711 4.511582 3.869250 4.328152 16 C 4.055563 2.626521 2.597960 2.920272 3.418382 17 H 4.475121 2.211192 1.980856 2.486407 2.747756 18 H 5.037353 3.499365 3.195339 3.965600 4.393321 19 C 3.561834 2.254657 3.149447 2.269810 2.973300 20 H 3.593331 3.168099 4.066225 3.199433 3.950634 21 O 3.848948 1.409478 2.085818 2.316532 3.217208 22 O 2.539613 2.273055 3.318762 1.438721 2.088100 23 H 4.513374 2.666402 3.340554 2.651866 3.018638 11 12 13 14 15 11 H 0.000000 12 H 4.835978 0.000000 13 C 2.244434 3.407477 0.000000 14 H 2.502835 4.355204 1.093740 0.000000 15 H 2.875799 3.510522 1.120831 1.745427 0.000000 16 C 3.352456 2.232190 1.529596 2.243755 2.136661 17 H 3.363304 2.812099 2.107641 2.543189 3.027847 18 H 4.314804 2.491798 2.242719 2.646414 2.577554 19 C 4.293498 4.267521 4.975661 5.816172 5.562271 20 H 4.905821 4.707204 5.638854 6.548613 6.063083 21 O 4.523948 3.002501 4.503728 5.416490 5.049276 22 O 2.918035 4.291281 3.986068 4.745515 4.598242 23 H 4.808185 5.005747 5.608255 6.332140 6.332383 16 17 18 19 20 16 C 0.000000 17 H 1.116045 0.000000 18 H 1.095293 1.749898 0.000000 19 C 4.639994 4.357991 5.613721 0.000000 20 H 5.375127 5.254227 6.339641 1.091938 0.000000 21 O 3.772570 3.564522 4.601080 1.457497 2.091759 22 O 4.057967 3.838862 5.131697 1.439838 2.073625 23 H 5.213136 4.710808 6.151327 1.102061 1.863573 21 22 23 21 O 0.000000 22 O 2.269647 0.000000 23 H 2.081523 2.090402 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584459 0.181082 1.508111 2 6 0 -0.928435 1.235833 0.628727 3 6 0 -1.141429 -1.308842 -0.247777 4 6 0 -0.615683 -1.137869 1.062090 5 1 0 -0.135953 0.424868 2.467918 6 1 0 -0.099375 -1.932170 1.584841 7 6 0 0.731853 0.937253 -0.704231 8 1 0 0.477759 1.839744 -1.236408 9 6 0 0.586957 -0.448832 -1.024676 10 1 0 0.540268 -0.888701 -2.000195 11 1 0 -1.088710 -2.220007 -0.825217 12 1 0 -0.837125 2.251367 0.999668 13 6 0 -2.378008 -0.422690 -0.444632 14 1 0 -3.079292 -0.753990 -1.215806 15 1 0 -2.966015 -0.496109 0.506745 16 6 0 -1.888102 1.023206 -0.539729 17 1 0 -1.326031 1.065743 -1.502964 18 1 0 -2.660346 1.793934 -0.636082 19 6 0 2.565545 -0.140340 0.043996 20 1 0 3.076910 -0.363552 0.982618 21 8 0 1.813459 1.100170 0.184708 22 8 0 1.537190 -1.122809 -0.180442 23 1 0 3.203298 -0.052826 -0.850515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1093509 1.0784829 0.9707577 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6998172581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.016152 -0.001103 -0.003925 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.315899158129E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0008 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 -0.002268683 0.001624248 0.002597601 2 6 0.013633073 -0.005101558 -0.010930749 3 6 0.012677680 0.012913034 -0.004212847 4 6 -0.000533127 0.002236192 -0.001310820 5 1 -0.000114171 0.000163422 0.000320562 6 1 -0.001144302 -0.000808000 0.000815743 7 6 -0.025074449 0.009777411 0.015616052 8 1 0.003999329 -0.002934476 0.000594918 9 6 -0.015579557 -0.007388314 0.001327641 10 1 -0.004962774 -0.001620703 -0.001317023 11 1 -0.000480736 -0.001226024 0.003873122 12 1 0.002942082 0.000547738 -0.003952111 13 6 0.001295797 0.000050666 0.006562332 14 1 0.005592136 0.000919510 -0.005767260 15 1 -0.003806746 -0.004043412 -0.002257068 16 6 0.008133488 -0.006443857 -0.000531846 17 1 -0.006942411 0.007191119 -0.005932321 18 1 -0.003783885 -0.001282720 0.006445860 19 6 0.001925418 0.001127757 0.007161525 20 1 -0.002309217 0.000273889 0.000766650 21 8 0.005654385 0.002634299 -0.005939364 22 8 0.008753266 -0.008702314 -0.006237429 23 1 0.002393404 0.000092091 0.002306832 ------------------------------------------------------------------- Cartesian Forces: Max 0.025074449 RMS 0.006425502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010997163 RMS 0.002102126 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00437 0.00763 0.00911 0.00982 Eigenvalues --- 0.01087 0.01209 0.01361 0.01582 0.01619 Eigenvalues --- 0.01875 0.01903 0.02242 0.02326 0.02630 Eigenvalues --- 0.02753 0.02931 0.03177 0.03697 0.04160 Eigenvalues --- 0.04665 0.04881 0.04964 0.05206 0.05358 Eigenvalues --- 0.05731 0.06499 0.06565 0.07053 0.07543 Eigenvalues --- 0.08509 0.08754 0.08854 0.10039 0.10281 Eigenvalues --- 0.10410 0.11859 0.18661 0.19982 0.20761 Eigenvalues --- 0.21919 0.23117 0.23203 0.24690 0.25102 Eigenvalues --- 0.25149 0.26134 0.26460 0.26661 0.26831 Eigenvalues --- 0.27678 0.29154 0.29891 0.30448 0.31171 Eigenvalues --- 0.33835 0.34686 0.41593 0.54211 0.55082 Eigenvalues --- 0.609721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D75 D87 D84 D32 1 0.20313 0.19150 -0.17691 -0.17408 0.16996 D86 D33 D88 D83 D23 1 -0.16725 0.16575 -0.16515 -0.16441 0.16292 RFO step: Lambda0=1.274048366D-02 Lambda=-9.82780059D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.05707021 RMS(Int)= 0.00299538 Iteration 2 RMS(Cart)= 0.00295866 RMS(Int)= 0.00127503 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00127501 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00127501 Iteration 1 RMS(Cart)= 0.00016760 RMS(Int)= 0.00010168 Iteration 2 RMS(Cart)= 0.00006814 RMS(Int)= 0.00011303 Iteration 3 RMS(Cart)= 0.00003191 RMS(Int)= 0.00012579 Iteration 4 RMS(Cart)= 0.00001666 RMS(Int)= 0.00013404 Iteration 5 RMS(Cart)= 0.00000921 RMS(Int)= 0.00013898 Iteration 6 RMS(Cart)= 0.00000521 RMS(Int)= 0.00014188 Iteration 7 RMS(Cart)= 0.00000298 RMS(Int)= 0.00014357 Iteration 8 RMS(Cart)= 0.00000171 RMS(Int)= 0.00014454 Iteration 9 RMS(Cart)= 0.00000099 RMS(Int)= 0.00014511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67524 0.00016 0.00000 0.00507 0.00511 2.68034 R2 2.63177 -0.00105 0.00000 -0.00081 0.00023 2.63200 R3 2.05435 0.00031 0.00000 -0.00015 -0.00015 2.05420 R4 4.06290 -0.01100 0.00000 0.00000 0.00000 4.06290 R5 4.55922 -0.00557 0.00000 -0.01193 -0.01106 4.54817 R6 2.05037 0.00013 0.00000 -0.00059 -0.00059 2.04978 R7 2.88544 -0.00014 0.00000 0.00062 -0.00069 2.88475 R8 2.68673 -0.00055 0.00000 0.00756 0.00845 2.69517 R9 3.93250 -0.01037 0.00000 0.00000 0.00000 3.93250 R10 4.65793 -0.00372 0.00000 0.00600 0.00622 4.66416 R11 2.04094 0.00000 0.00000 -0.00067 -0.00067 2.04027 R12 2.89883 -0.00310 0.00000 0.00107 0.00106 2.89990 R13 2.04471 0.00040 0.00000 -0.00013 -0.00013 2.04458 R14 2.03728 0.00091 0.00000 -0.00092 0.00176 2.03905 R15 2.70232 0.00523 0.00000 0.00491 0.00497 2.70728 R16 2.66353 0.00443 0.00000 0.00184 0.00174 2.66527 R17 3.74327 -0.00049 0.00000 0.23470 0.23488 3.97816 R18 2.02413 0.00211 0.00000 -0.00033 0.00036 2.02449 R19 2.71879 0.00583 0.00000 -0.00131 -0.00137 2.71742 R20 2.06687 0.00007 0.00000 -0.00006 -0.00006 2.06681 R21 2.11806 0.00001 0.00000 -0.00059 -0.00059 2.11747 R22 2.89052 -0.00157 0.00000 -0.00201 -0.00316 2.88736 R23 2.10902 -0.00115 0.00000 -0.00177 -0.00031 2.10871 R24 2.06980 0.00012 0.00000 -0.00095 -0.00095 2.06885 R25 2.06346 -0.00023 0.00000 0.00083 0.00083 2.06429 R26 2.75427 0.00438 0.00000 0.00063 0.00071 2.75498 R27 2.72090 0.00394 0.00000 0.00291 0.00322 2.72412 R28 2.08259 -0.00026 0.00000 -0.00165 -0.00165 2.08095 A1 2.09581 -0.00062 0.00000 -0.00588 -0.00765 2.08816 A2 2.07327 0.00034 0.00000 0.00113 0.00200 2.07527 A3 2.09947 0.00027 0.00000 0.00461 0.00532 2.10479 A4 1.66495 0.00070 0.00000 -0.02233 -0.02077 1.64418 A5 2.12362 0.00150 0.00000 -0.02827 -0.02894 2.09468 A6 2.05390 -0.00011 0.00000 0.00151 0.00152 2.05542 A7 2.12270 -0.00018 0.00000 0.00147 0.00117 2.12387 A8 1.85142 -0.00078 0.00000 0.01520 0.01480 1.86622 A9 1.56237 0.00052 0.00000 0.00553 0.00315 1.56552 A10 1.55176 -0.00134 0.00000 -0.02018 -0.01992 1.53183 A11 1.37922 0.00032 0.00000 0.04697 0.04609 1.42531 A12 2.03180 0.00009 0.00000 -0.00195 -0.00120 2.03060 A13 1.55792 0.00097 0.00000 0.02079 0.02191 1.57983 A14 1.96299 0.00205 0.00000 0.03814 0.03743 2.00042 A15 2.18460 -0.00074 0.00000 -0.00163 -0.00154 2.18306 A16 1.92501 0.00032 0.00000 -0.01913 -0.01900 1.90601 A17 1.67952 -0.00011 0.00000 -0.00906 -0.00927 1.67025 A18 1.96371 0.00000 0.00000 0.00098 -0.00017 1.96354 A19 1.29780 -0.00001 0.00000 0.01433 0.01568 1.31348 A20 1.93937 -0.00147 0.00000 -0.03603 -0.03694 1.90243 A21 2.04665 -0.00007 0.00000 0.01381 0.01372 2.06037 A22 2.00120 -0.00006 0.00000 -0.00266 -0.00306 1.99814 A23 2.12917 0.00027 0.00000 0.00602 0.00599 2.13516 A24 2.13327 -0.00020 0.00000 -0.00159 -0.00135 2.13192 A25 1.76735 0.00013 0.00000 -0.00690 -0.00966 1.75769 A26 1.75740 0.00045 0.00000 0.04523 0.04748 1.80489 A27 2.31436 -0.00135 0.00000 0.00862 0.01021 2.32457 A28 1.97733 0.00079 0.00000 -0.01095 -0.01189 1.96544 A29 1.90829 -0.00065 0.00000 -0.00821 -0.00845 1.89984 A30 1.01864 0.00103 0.00000 -0.01582 -0.01742 1.00122 A31 1.52473 -0.00084 0.00000 -0.10564 -0.10814 1.41659 A32 1.98349 -0.00049 0.00000 0.01007 0.00751 1.99100 A33 1.70711 0.00013 0.00000 -0.03475 -0.03230 1.67481 A34 2.22251 -0.00251 0.00000 -0.01088 -0.00925 2.21326 A35 1.82932 -0.00005 0.00000 0.01145 0.01102 1.84034 A36 1.95070 0.00098 0.00000 0.01230 0.01154 1.96225 A37 2.01791 -0.00004 0.00000 0.00974 0.01068 2.02859 A38 1.85057 -0.00031 0.00000 0.01098 0.01220 1.86277 A39 1.87115 0.00053 0.00000 -0.03241 -0.03582 1.83533 A40 1.81550 0.00029 0.00000 -0.00645 -0.00724 1.80826 A41 2.03516 -0.00133 0.00000 0.00970 0.01123 2.04640 A42 1.85742 0.00102 0.00000 0.01144 0.01215 1.86958 A43 1.86018 -0.00002 0.00000 -0.01447 -0.01452 1.84566 A44 1.91625 0.00068 0.00000 0.01043 0.00951 1.92576 A45 1.99595 -0.00029 0.00000 0.00526 0.00463 2.00058 A46 1.82450 0.00056 0.00000 -0.00886 -0.01037 1.81413 A47 2.03177 -0.00067 0.00000 0.01286 0.01371 2.04548 A48 1.82589 -0.00009 0.00000 -0.00542 -0.00335 1.82255 A49 1.93624 -0.00168 0.00000 -0.06635 -0.06714 1.86910 A50 1.90991 0.00068 0.00000 -0.00460 -0.00487 1.90504 A51 1.90602 0.00068 0.00000 -0.00603 -0.00625 1.89977 A52 2.02966 -0.00046 0.00000 -0.00053 -0.00054 2.02913 A53 1.80007 -0.00008 0.00000 0.00355 0.00285 1.80292 A54 1.88534 -0.00043 0.00000 0.00472 0.00528 1.89063 A55 1.91875 -0.00035 0.00000 0.00347 0.00397 1.92272 A56 1.80978 0.00255 0.00000 0.00198 0.00198 1.81175 A57 1.81681 0.00207 0.00000 -0.00056 -0.00066 1.81615 D1 -1.13982 -0.00013 0.00000 -0.02903 -0.02728 -1.16711 D2 -1.20903 -0.00045 0.00000 -0.08169 -0.07949 -1.28851 D3 -3.08283 0.00039 0.00000 -0.03388 -0.03261 -3.11544 D4 0.47920 0.00090 0.00000 -0.03618 -0.03634 0.44286 D5 1.81936 -0.00013 0.00000 -0.02940 -0.02876 1.79060 D6 1.75016 -0.00045 0.00000 -0.08207 -0.08096 1.66920 D7 -0.12364 0.00040 0.00000 -0.03425 -0.03408 -0.15772 D8 -2.84481 0.00090 0.00000 -0.03655 -0.03781 -2.88261 D9 -0.10966 0.00016 0.00000 0.00495 0.00462 -0.10505 D10 2.82507 0.00022 0.00000 0.01390 0.01280 2.83788 D11 -3.06609 0.00016 0.00000 0.00572 0.00649 -3.05959 D12 -0.13135 0.00021 0.00000 0.01467 0.01468 -0.11667 D13 0.93893 0.00105 0.00000 0.09720 0.09708 1.03601 D14 -1.02294 0.00157 0.00000 0.09460 0.09492 -0.92803 D15 3.04818 0.00099 0.00000 0.09436 0.09457 -3.14043 D16 1.08631 0.00151 0.00000 0.09176 0.09241 1.17872 D17 -1.18560 0.00114 0.00000 0.09621 0.09652 -1.08908 D18 3.13571 0.00166 0.00000 0.09362 0.09435 -3.05312 D19 1.98128 0.00088 0.00000 -0.01847 -0.01941 1.96187 D20 -2.16756 0.00033 0.00000 -0.04148 -0.04087 -2.20843 D21 -0.12225 0.00069 0.00000 -0.04457 -0.04351 -0.16575 D22 0.05915 -0.00184 0.00000 0.07614 0.07693 0.13607 D23 -1.90737 -0.00281 0.00000 0.08895 0.09201 -1.81536 D24 2.33002 -0.00298 0.00000 0.08524 0.08660 2.41662 D25 1.73536 -0.00070 0.00000 0.05339 0.05451 1.78987 D26 -0.23116 -0.00167 0.00000 0.06620 0.06959 -0.16157 D27 -2.27695 -0.00184 0.00000 0.06249 0.06418 -2.21277 D28 2.16363 0.00010 0.00000 0.07112 0.07113 2.23476 D29 0.19711 -0.00087 0.00000 0.08394 0.08621 0.28333 D30 -1.84868 -0.00104 0.00000 0.08023 0.08081 -1.76787 D31 -2.66703 -0.00130 0.00000 0.07309 0.07264 -2.59438 D32 1.64964 -0.00226 0.00000 0.08591 0.08773 1.73737 D33 -0.39615 -0.00244 0.00000 0.08220 0.08232 -0.31383 D34 1.25170 -0.00031 0.00000 -0.01226 -0.01348 1.23821 D35 -1.68250 -0.00042 0.00000 -0.02223 -0.02262 -1.70512 D36 1.44123 -0.00092 0.00000 -0.05235 -0.05469 1.38653 D37 -1.49297 -0.00103 0.00000 -0.06233 -0.06383 -1.55680 D38 2.94649 0.00019 0.00000 -0.00875 -0.00945 2.93704 D39 0.01229 0.00007 0.00000 -0.01872 -0.01858 -0.00629 D40 -0.73444 -0.00075 0.00000 -0.01875 -0.01890 -0.75334 D41 2.61455 -0.00086 0.00000 -0.02872 -0.02804 2.58651 D42 -1.17243 0.00098 0.00000 0.09411 0.09433 -1.07810 D43 0.74715 0.00085 0.00000 0.09224 0.09236 0.83951 D44 2.92363 0.00161 0.00000 0.09373 0.09378 3.01740 D45 -1.43998 0.00148 0.00000 0.09186 0.09180 -1.34818 D46 0.77755 0.00175 0.00000 0.08252 0.08325 0.86080 D47 2.69712 0.00162 0.00000 0.08065 0.08128 2.77840 D48 -2.72430 -0.00109 0.00000 0.05513 0.05467 -2.66963 D49 -0.72302 -0.00096 0.00000 0.05965 0.05975 -0.66327 D50 1.25594 0.00030 0.00000 0.06325 0.06295 1.31889 D51 1.84923 -0.00237 0.00000 0.03947 0.03823 1.88746 D52 -2.43268 -0.00224 0.00000 0.04399 0.04331 -2.38936 D53 -0.45371 -0.00098 0.00000 0.04760 0.04651 -0.40720 D54 1.36975 -0.00291 0.00000 0.04604 0.04632 1.41607 D55 -2.91215 -0.00278 0.00000 0.05057 0.05140 -2.86075 D56 -0.93319 -0.00152 0.00000 0.05417 0.05460 -0.87859 D57 -0.07459 -0.00219 0.00000 0.04174 0.04166 -0.03293 D58 1.92669 -0.00205 0.00000 0.04627 0.04674 1.97343 D59 -2.37754 -0.00079 0.00000 0.04987 0.04994 -2.32760 D60 0.87734 0.00104 0.00000 -0.05841 -0.05660 0.82074 D61 -2.74705 -0.00233 0.00000 -0.09065 -0.08726 -2.83431 D62 0.10157 -0.00095 0.00000 -0.10858 -0.10810 -0.00652 D63 2.21706 0.00024 0.00000 -0.10172 -0.10282 2.11424 D64 -1.74181 -0.00089 0.00000 -0.07827 -0.07934 -1.82115 D65 -1.66436 -0.00356 0.00000 -0.09620 -0.09320 -1.75756 D66 0.45112 -0.00237 0.00000 -0.08934 -0.08792 0.36320 D67 2.77543 -0.00350 0.00000 -0.06589 -0.06444 2.71100 D68 1.94613 -0.00059 0.00000 -0.06411 -0.06243 1.88370 D69 -2.22157 0.00060 0.00000 -0.05725 -0.05716 -2.27873 D70 0.10275 -0.00053 0.00000 -0.03380 -0.03367 0.06907 D71 2.16263 -0.00213 0.00000 0.03382 0.03196 2.19459 D72 -2.45973 0.00062 0.00000 0.04459 0.04283 -2.41690 D73 0.31129 -0.00227 0.00000 0.02488 0.02530 0.33659 D74 0.17627 -0.00102 0.00000 0.06190 0.05955 0.23583 D75 1.21751 -0.00371 0.00000 0.13596 0.13287 1.35038 D76 -2.52492 0.00344 0.00000 0.02875 0.03019 -2.49473 D77 -0.48173 0.00295 0.00000 0.03012 0.02945 -0.45228 D78 1.98559 0.00026 0.00000 0.03714 0.03807 2.02366 D79 -0.84329 0.00106 0.00000 -0.08414 -0.08413 -0.92741 D80 1.18556 0.00208 0.00000 -0.08273 -0.08426 1.10130 D81 -3.09355 0.00200 0.00000 -0.08867 -0.08834 3.10129 D82 -3.13673 0.00174 0.00000 -0.07564 -0.07509 3.07136 D83 -1.10789 0.00276 0.00000 -0.07423 -0.07522 -1.18311 D84 0.89619 0.00268 0.00000 -0.08018 -0.07931 0.81688 D85 1.13103 0.00141 0.00000 -0.08099 -0.08106 1.04997 D86 -3.12331 0.00244 0.00000 -0.07958 -0.08119 3.07868 D87 -1.11924 0.00236 0.00000 -0.08553 -0.08528 -1.20451 D88 -0.25342 0.00156 0.00000 -0.08772 -0.08377 -0.33720 D89 -2.24297 0.00099 0.00000 -0.07117 -0.06594 -2.30891 D90 1.89599 0.00153 0.00000 -0.07899 -0.07501 1.82098 D91 -2.63044 0.00325 0.00000 -0.00007 -0.00018 -2.63062 D92 -0.60344 0.00429 0.00000 -0.00717 -0.00800 -0.61144 D93 1.42755 0.00367 0.00000 0.00045 0.00016 1.42771 D94 2.70335 -0.00384 0.00000 -0.02268 -0.02248 2.68087 D95 0.67359 -0.00487 0.00000 -0.01659 -0.01565 0.65793 D96 -1.33352 -0.00419 0.00000 -0.02529 -0.02491 -1.35843 Item Value Threshold Converged? Maximum Force 0.005936 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.258425 0.001800 NO RMS Displacement 0.057889 0.001200 NO Predicted change in Energy= 2.460205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781553 0.547032 1.414694 2 6 0 -1.173513 1.247421 0.245243 3 6 0 -0.978049 -1.432247 0.124564 4 6 0 -0.604940 -0.833595 1.364130 5 1 0 -0.458515 1.114682 2.283644 6 1 0 -0.054407 -1.374740 2.122208 7 6 0 0.668297 0.861263 -0.794517 8 1 0 0.410619 1.606866 -1.530693 9 6 0 0.670466 -0.571294 -0.809069 10 1 0 0.698029 -1.204411 -1.672850 11 1 0 -0.749870 -2.446026 -0.168455 12 1 0 -1.278136 2.324947 0.312748 13 6 0 -2.305185 -0.825273 -0.349953 14 1 0 -2.925721 -1.459704 -0.989199 15 1 0 -2.935952 -0.674627 0.563828 16 6 0 -1.943369 0.561232 -0.880281 17 1 0 -1.265838 0.351229 -1.741699 18 1 0 -2.753234 1.159668 -1.309884 19 6 0 2.533432 0.156849 0.264270 20 1 0 2.983338 0.180806 1.259405 21 8 0 1.654220 1.309358 0.109027 22 8 0 1.628735 -0.962931 0.189014 23 1 0 3.232655 0.137748 -0.586225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418377 0.000000 3 C 2.370779 2.689496 0.000000 4 C 1.392796 2.430188 1.426225 0.000000 5 H 1.087038 2.164237 3.379110 2.159335 0.000000 6 H 2.173137 3.413374 2.201591 1.081946 2.527169 7 C 2.661094 2.149996 2.969066 3.025464 3.287705 8 H 3.349601 2.406787 3.728871 3.920104 3.942944 9 C 2.881690 2.796347 2.080988 2.533428 3.698917 10 H 3.845731 3.632249 2.468167 3.325430 4.729655 11 H 3.386114 3.740611 1.079664 2.229295 4.333165 12 H 2.149852 1.084696 3.773854 3.396320 2.453762 13 C 2.705302 2.435364 1.534559 2.414329 3.756254 14 H 3.795148 3.452912 2.243802 3.363955 4.840048 15 H 2.618752 2.627157 2.144836 2.469690 3.506720 16 C 2.572339 1.526544 2.432183 2.962147 3.538575 17 H 3.199327 2.181656 2.597412 3.389214 4.175885 18 H 3.418505 2.218476 3.453541 3.967192 4.263942 19 C 3.530559 3.864085 3.856844 3.469878 3.734577 20 H 3.785847 4.409717 4.425200 3.730378 3.710464 21 O 2.866861 2.831689 3.800721 3.357281 3.038175 22 O 3.097058 3.569511 2.649478 2.527237 3.613940 23 H 4.503893 4.619202 4.549740 4.412995 4.776535 6 7 8 9 10 6 H 0.000000 7 C 3.745570 0.000000 8 H 4.738133 1.079016 0.000000 9 C 3.124636 1.432633 2.309252 0.000000 10 H 3.872679 2.244853 2.829504 1.071315 0.000000 11 H 2.622682 3.652576 4.430390 2.437696 2.429243 12 H 4.296434 2.675259 2.601118 3.666571 4.506019 13 C 3.388141 3.447265 3.832106 3.021555 3.303498 14 H 4.234680 4.282727 4.563796 3.708677 3.696501 15 H 3.349926 4.146645 4.559798 3.860281 4.299909 16 C 4.041176 2.630242 2.656623 2.849531 3.274546 17 H 4.401853 2.213180 2.105149 2.338829 2.506298 18 H 5.048380 3.472970 3.202922 3.868949 4.199028 19 C 3.534772 2.257423 3.135407 2.269998 2.995691 20 H 3.520234 3.168759 4.054279 3.192744 3.967315 21 O 3.765194 1.410399 2.079360 2.312472 3.226210 22 O 2.596110 2.284176 3.323410 1.437994 2.095487 23 H 4.519735 2.672601 3.318768 2.667810 3.066998 11 12 13 14 15 11 H 0.000000 12 H 4.824190 0.000000 13 C 2.253616 3.379037 0.000000 14 H 2.526020 4.328185 1.093710 0.000000 15 H 2.907412 3.436399 1.120516 1.740213 0.000000 16 C 3.312814 2.230817 1.527925 2.249680 2.144299 17 H 3.250532 2.848942 2.097941 2.569231 3.026073 18 H 4.279878 2.483289 2.249935 2.644561 2.628464 19 C 4.212159 4.385323 4.975344 5.829818 5.540329 20 H 4.782873 4.863503 5.618782 6.531805 6.021095 21 O 4.467612 3.109925 4.521526 5.463485 5.021226 22 O 2.825795 4.390371 3.973054 4.730543 4.589114 23 H 4.765598 5.093058 5.625914 6.374938 6.327265 16 17 18 19 20 16 C 0.000000 17 H 1.115882 0.000000 18 H 1.094790 1.747108 0.000000 19 C 4.638456 4.300714 5.606464 0.000000 20 H 5.384740 5.204917 6.361421 1.092375 0.000000 21 O 3.805400 3.587469 4.632641 1.457873 2.088912 22 O 4.028200 3.719304 5.094484 1.441544 2.070947 23 H 5.201638 4.649423 6.115462 1.101189 1.862891 21 22 23 21 O 0.000000 22 O 2.273840 0.000000 23 H 2.085067 2.094051 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616049 0.281423 1.500097 2 6 0 -0.983809 1.268942 0.550701 3 6 0 -1.104543 -1.315922 -0.182299 4 6 0 -0.602361 -1.060667 1.127959 5 1 0 -0.185983 0.597394 2.447123 6 1 0 -0.079905 -1.814900 1.701352 7 6 0 0.745947 0.950673 -0.685879 8 1 0 0.538670 1.868284 -1.214369 9 6 0 0.582435 -0.432478 -1.021434 10 1 0 0.492906 -0.848208 -2.004728 11 1 0 -1.009811 -2.252133 -0.711647 12 1 0 -0.960112 2.306573 0.865864 13 6 0 -2.375406 -0.485550 -0.406491 14 1 0 -3.096595 -0.889374 -1.122740 15 1 0 -2.937281 -0.487689 0.562967 16 6 0 -1.883852 0.942457 -0.638277 17 1 0 -1.279750 0.870353 -1.573721 18 1 0 -2.640254 1.702232 -0.860003 19 6 0 2.569064 -0.163112 0.043290 20 1 0 3.068822 -0.415193 0.981363 21 8 0 1.821623 1.076375 0.217639 22 8 0 1.538816 -1.138471 -0.212276 23 1 0 3.217218 -0.055184 -0.840376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1143930 1.0734641 0.9722767 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6930595477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.020211 0.002958 -0.003237 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.345026356921E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0009 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 -0.002196598 -0.000138351 0.001285264 2 6 0.018386967 -0.003354043 -0.009714162 3 6 0.011968903 0.012021946 -0.000839765 4 6 0.001419576 0.002423988 -0.002718903 5 1 -0.000702608 -0.000044828 0.000262447 6 1 -0.000850205 -0.000357963 0.000377274 7 6 -0.025160921 0.009162885 0.014936307 8 1 0.003001625 -0.004103660 0.000625734 9 6 -0.015279406 -0.009160463 0.004537082 10 1 -0.003706825 -0.001902477 -0.000652334 11 1 -0.000922667 -0.001129850 0.003834140 12 1 0.003395310 0.000694155 -0.003772844 13 6 0.001337800 -0.000511753 0.003530992 14 1 0.006045574 0.000645530 -0.006172259 15 1 -0.003901552 -0.003978956 -0.002358760 16 6 0.004834003 -0.005029974 0.000449172 17 1 -0.007675731 0.008201808 -0.007513861 18 1 -0.004393486 -0.001005816 0.006697703 19 6 0.001053792 0.000220696 0.008642116 20 1 -0.001880507 0.000360090 0.000735063 21 8 0.005439265 0.002610347 -0.005542768 22 8 0.007917539 -0.005487235 -0.008536729 23 1 0.001870155 -0.000136075 0.001909090 ------------------------------------------------------------------- Cartesian Forces: Max 0.025160921 RMS 0.006442159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012455311 RMS 0.002160939 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00359 0.00397 0.00751 0.00900 0.00968 Eigenvalues --- 0.01077 0.01217 0.01362 0.01582 0.01618 Eigenvalues --- 0.01871 0.01907 0.02242 0.02323 0.02655 Eigenvalues --- 0.02739 0.02981 0.03151 0.03674 0.04138 Eigenvalues --- 0.04640 0.04866 0.04948 0.05209 0.05351 Eigenvalues --- 0.05732 0.06442 0.06544 0.07065 0.07528 Eigenvalues --- 0.08506 0.08688 0.08853 0.10041 0.10290 Eigenvalues --- 0.10409 0.11777 0.18605 0.19752 0.20628 Eigenvalues --- 0.21959 0.23119 0.23219 0.24695 0.25102 Eigenvalues --- 0.25147 0.26126 0.26425 0.26645 0.26835 Eigenvalues --- 0.27678 0.29038 0.29870 0.30477 0.31037 Eigenvalues --- 0.33850 0.34494 0.41620 0.54239 0.55029 Eigenvalues --- 0.609471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D66 D47 D46 D63 1 0.25366 -0.19441 0.19275 0.18389 -0.17238 D78 D45 D65 D44 D69 1 0.17149 0.16716 -0.16538 0.15830 -0.15772 RFO step: Lambda0=1.443745986D-02 Lambda=-1.02382638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.05341081 RMS(Int)= 0.00386944 Iteration 2 RMS(Cart)= 0.00385032 RMS(Int)= 0.00089246 Iteration 3 RMS(Cart)= 0.00001121 RMS(Int)= 0.00089243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089243 Iteration 1 RMS(Cart)= 0.00015630 RMS(Int)= 0.00006758 Iteration 2 RMS(Cart)= 0.00005088 RMS(Int)= 0.00007463 Iteration 3 RMS(Cart)= 0.00001657 RMS(Int)= 0.00007955 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00008137 Iteration 5 RMS(Cart)= 0.00000176 RMS(Int)= 0.00008198 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00008218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68034 -0.00024 0.00000 0.00587 0.00558 2.68592 R2 2.63200 -0.00180 0.00000 -0.00361 -0.00372 2.62829 R3 2.05420 -0.00002 0.00000 -0.00002 -0.00002 2.05419 R4 4.06290 -0.01246 0.00000 0.00000 0.00001 4.06291 R5 4.54817 -0.00627 0.00000 -0.01689 -0.01571 4.53245 R6 2.04978 0.00013 0.00000 -0.00065 -0.00065 2.04913 R7 2.88475 0.00170 0.00000 0.00336 0.00297 2.88772 R8 2.69517 -0.00186 0.00000 0.00177 0.00198 2.69716 R9 3.93250 -0.01062 0.00000 0.00000 -0.00001 3.93249 R10 4.66416 -0.00390 0.00000 0.02093 0.02210 4.68626 R11 2.04027 -0.00017 0.00000 -0.00125 -0.00125 2.03902 R12 2.89990 -0.00099 0.00000 0.00175 0.00191 2.90181 R13 2.04458 0.00001 0.00000 0.00034 0.00034 2.04492 R14 2.03905 0.00166 0.00000 -0.00198 -0.00103 2.03801 R15 2.70728 0.00560 0.00000 0.00083 0.00030 2.70759 R16 2.66527 0.00429 0.00000 -0.00085 -0.00130 2.66397 R17 3.97816 -0.00048 0.00000 -0.24072 -0.24096 3.73720 R18 2.02449 0.00229 0.00000 -0.00012 0.00102 2.02551 R19 2.71742 0.00414 0.00000 0.00503 0.00491 2.72233 R20 2.06681 -0.00020 0.00000 0.00076 0.00076 2.06757 R21 2.11747 -0.00026 0.00000 -0.00025 -0.00025 2.11722 R22 2.88736 -0.00059 0.00000 0.00080 0.00061 2.88797 R23 2.10871 -0.00126 0.00000 0.00359 0.00339 2.11210 R24 2.06885 0.00007 0.00000 -0.00045 -0.00045 2.06840 R25 2.06429 -0.00010 0.00000 -0.00016 -0.00016 2.06413 R26 2.75498 0.00343 0.00000 0.00529 0.00602 2.76100 R27 2.72412 0.00283 0.00000 -0.00134 -0.00053 2.72359 R28 2.08095 -0.00028 0.00000 -0.00122 -0.00122 2.07973 A1 2.08816 0.00022 0.00000 0.00428 0.00299 2.09115 A2 2.07527 -0.00005 0.00000 -0.00271 -0.00207 2.07320 A3 2.10479 -0.00015 0.00000 0.00025 0.00068 2.10547 A4 1.64418 -0.00010 0.00000 0.03265 0.03307 1.67725 A5 2.09468 0.00107 0.00000 0.04778 0.04498 2.13966 A6 2.05542 0.00026 0.00000 -0.00354 -0.00423 2.05119 A7 2.12387 -0.00022 0.00000 -0.00902 -0.00805 2.11582 A8 1.86622 -0.00077 0.00000 -0.01130 -0.01123 1.85499 A9 1.56552 0.00123 0.00000 -0.01598 -0.01672 1.54879 A10 1.53183 -0.00125 0.00000 0.02214 0.02362 1.55546 A11 1.42531 0.00046 0.00000 -0.06091 -0.06053 1.36478 A12 2.03060 -0.00020 0.00000 0.00957 0.00949 2.04010 A13 1.57983 -0.00001 0.00000 -0.01275 -0.01240 1.56743 A14 2.00042 0.00088 0.00000 -0.03076 -0.03263 1.96779 A15 2.18306 -0.00092 0.00000 0.00918 0.00871 2.19177 A16 1.90601 0.00114 0.00000 -0.01517 -0.01440 1.89161 A17 1.67025 0.00030 0.00000 -0.00498 -0.00501 1.66524 A18 1.96354 -0.00036 0.00000 0.03337 0.03278 1.99633 A19 1.31348 0.00023 0.00000 -0.03164 -0.02963 1.28386 A20 1.90243 -0.00148 0.00000 0.08096 0.08072 1.98315 A21 2.06037 -0.00026 0.00000 -0.00077 -0.00098 2.05940 A22 1.99814 0.00018 0.00000 -0.00606 -0.00639 1.99176 A23 2.13516 0.00001 0.00000 0.00264 0.00256 2.13771 A24 2.13192 -0.00016 0.00000 0.00224 0.00242 2.13434 A25 1.75769 0.00022 0.00000 0.00063 -0.00201 1.75568 A26 1.80489 -0.00019 0.00000 -0.00714 -0.00526 1.79963 A27 2.32457 -0.00145 0.00000 -0.01637 -0.01453 2.31004 A28 1.96544 0.00117 0.00000 0.01231 0.01139 1.97683 A29 1.89984 -0.00088 0.00000 0.01065 0.00997 1.90981 A30 1.00122 0.00122 0.00000 0.02716 0.02654 1.02776 A31 1.41659 0.00023 0.00000 0.07664 0.07586 1.49245 A32 1.99100 -0.00038 0.00000 -0.00165 -0.00464 1.98636 A33 1.67481 0.00037 0.00000 0.03024 0.03211 1.70692 A34 2.21326 -0.00209 0.00000 -0.00721 -0.00505 2.20821 A35 1.84034 -0.00054 0.00000 -0.01032 -0.01136 1.82898 A36 1.96225 0.00083 0.00000 -0.01079 -0.01186 1.95039 A37 2.02859 0.00019 0.00000 0.00042 0.00147 2.03006 A38 1.86277 -0.00091 0.00000 0.00082 0.00078 1.86355 A39 1.83533 0.00093 0.00000 -0.00274 -0.00431 1.83102 A40 1.80826 0.00052 0.00000 -0.00100 -0.00130 1.80696 A41 2.04640 -0.00120 0.00000 0.00033 0.00027 2.04667 A42 1.86958 0.00045 0.00000 0.00265 0.00371 1.87328 A43 1.84566 -0.00014 0.00000 -0.00458 -0.00431 1.84135 A44 1.92576 0.00011 0.00000 -0.00302 -0.00310 1.92266 A45 2.00058 0.00019 0.00000 0.00244 0.00249 2.00307 A46 1.81413 0.00039 0.00000 0.00081 0.00026 1.81439 A47 2.04548 -0.00042 0.00000 -0.00048 -0.00019 2.04529 A48 1.82255 -0.00008 0.00000 0.00465 0.00457 1.82711 A49 1.86910 -0.00122 0.00000 0.03019 0.03063 1.89973 A50 1.90504 0.00089 0.00000 0.00326 0.00302 1.90806 A51 1.89977 0.00121 0.00000 -0.00354 -0.00375 1.89602 A52 2.02913 -0.00032 0.00000 -0.00045 -0.00046 2.02866 A53 1.80292 -0.00031 0.00000 0.00444 0.00353 1.80645 A54 1.89063 -0.00070 0.00000 -0.00676 -0.00611 1.88452 A55 1.92272 -0.00077 0.00000 0.00368 0.00429 1.92701 A56 1.81175 0.00267 0.00000 0.01081 0.00904 1.82080 A57 1.81615 0.00304 0.00000 0.00475 0.00401 1.82016 D1 -1.16711 -0.00040 0.00000 0.01908 0.02027 -1.14684 D2 -1.28851 -0.00028 0.00000 0.07430 0.07671 -1.21180 D3 -3.11544 0.00048 0.00000 0.01383 0.01486 -3.10058 D4 0.44286 0.00097 0.00000 0.01962 0.02001 0.46288 D5 1.79060 -0.00028 0.00000 0.03010 0.03029 1.82089 D6 1.66920 -0.00016 0.00000 0.08533 0.08674 1.75593 D7 -0.15772 0.00060 0.00000 0.02486 0.02488 -0.13284 D8 -2.88261 0.00109 0.00000 0.03064 0.03004 -2.85258 D9 -0.10505 -0.00001 0.00000 0.00201 0.00210 -0.10295 D10 2.83788 0.00016 0.00000 -0.00424 -0.00523 2.83265 D11 -3.05959 -0.00015 0.00000 -0.00890 -0.00782 -3.06742 D12 -0.11667 0.00002 0.00000 -0.01515 -0.01515 -0.13182 D13 1.03601 -0.00006 0.00000 -0.09706 -0.09664 0.93937 D14 -0.92803 0.00087 0.00000 -0.10652 -0.10506 -1.03308 D15 -3.14043 -0.00003 0.00000 -0.09091 -0.09113 3.05162 D16 1.17872 0.00090 0.00000 -0.10037 -0.09954 1.07917 D17 -1.08908 0.00006 0.00000 -0.08796 -0.08822 -1.17731 D18 -3.05312 0.00099 0.00000 -0.09742 -0.09664 3.13343 D19 1.96187 0.00107 0.00000 -0.04775 -0.04924 1.91263 D20 -2.20843 0.00088 0.00000 -0.02312 -0.02236 -2.23079 D21 -0.16575 0.00085 0.00000 -0.01024 -0.01028 -0.17603 D22 0.13607 -0.00219 0.00000 -0.01517 -0.01539 0.12069 D23 -1.81536 -0.00262 0.00000 -0.01240 -0.01211 -1.82747 D24 2.41662 -0.00272 0.00000 -0.01782 -0.01739 2.39924 D25 1.78987 -0.00155 0.00000 0.01293 0.01279 1.80265 D26 -0.16157 -0.00199 0.00000 0.01570 0.01607 -0.14550 D27 -2.21277 -0.00209 0.00000 0.01028 0.01079 -2.20198 D28 2.23476 -0.00067 0.00000 0.00168 -0.00011 2.23465 D29 0.28333 -0.00110 0.00000 0.00445 0.00317 0.28650 D30 -1.76787 -0.00120 0.00000 -0.00098 -0.00211 -1.76998 D31 -2.59438 -0.00181 0.00000 -0.00659 -0.00721 -2.60160 D32 1.73737 -0.00225 0.00000 -0.00382 -0.00393 1.73344 D33 -0.31383 -0.00235 0.00000 -0.00924 -0.00921 -0.32305 D34 1.23821 -0.00025 0.00000 0.00825 0.00713 1.24534 D35 -1.70512 -0.00044 0.00000 0.01444 0.01442 -1.69070 D36 1.38653 -0.00049 0.00000 0.05239 0.05007 1.43661 D37 -1.55680 -0.00068 0.00000 0.05858 0.05736 -1.49943 D38 2.93704 0.00001 0.00000 -0.00599 -0.00711 2.92993 D39 -0.00629 -0.00018 0.00000 0.00020 0.00018 -0.00612 D40 -0.75334 -0.00005 0.00000 -0.02008 -0.02091 -0.77425 D41 2.58651 -0.00024 0.00000 -0.01390 -0.01362 2.57289 D42 -1.07810 0.00032 0.00000 -0.10439 -0.10439 -1.18249 D43 0.83951 -0.00020 0.00000 -0.10099 -0.10202 0.73749 D44 3.01740 0.00123 0.00000 -0.11160 -0.11130 2.90611 D45 -1.34818 0.00071 0.00000 -0.10819 -0.10892 -1.45710 D46 0.86080 0.00150 0.00000 -0.12107 -0.12058 0.74021 D47 2.77840 0.00098 0.00000 -0.11766 -0.11821 2.66019 D48 -2.66963 -0.00178 0.00000 0.02476 0.02443 -2.64520 D49 -0.66327 -0.00165 0.00000 0.02431 0.02416 -0.63911 D50 1.31889 -0.00111 0.00000 0.02644 0.02675 1.34563 D51 1.88746 -0.00216 0.00000 0.03281 0.03249 1.91995 D52 -2.38936 -0.00202 0.00000 0.03236 0.03222 -2.35714 D53 -0.40720 -0.00149 0.00000 0.03448 0.03480 -0.37240 D54 1.41607 -0.00265 0.00000 0.01870 0.01997 1.43605 D55 -2.86075 -0.00252 0.00000 0.01825 0.01970 -2.84105 D56 -0.87859 -0.00198 0.00000 0.02038 0.02229 -0.85631 D57 -0.03293 -0.00212 0.00000 0.01581 0.01576 -0.01717 D58 1.97343 -0.00199 0.00000 0.01536 0.01549 1.98892 D59 -2.32760 -0.00145 0.00000 0.01749 0.01808 -2.30952 D60 0.82074 0.00133 0.00000 -0.00529 -0.00626 0.81448 D61 -2.83431 -0.00172 0.00000 0.01667 0.01611 -2.81819 D62 -0.00652 -0.00046 0.00000 0.11305 0.11273 0.10621 D63 2.11424 0.00121 0.00000 0.12380 0.12272 2.23695 D64 -1.82115 -0.00045 0.00000 0.08395 0.08323 -1.73792 D65 -1.75756 -0.00336 0.00000 0.13084 0.13154 -1.62602 D66 0.36320 -0.00169 0.00000 0.14159 0.14153 0.50473 D67 2.71100 -0.00336 0.00000 0.10173 0.10204 2.81304 D68 1.88370 -0.00084 0.00000 0.10877 0.10918 1.99288 D69 -2.27873 0.00083 0.00000 0.11953 0.11917 -2.15956 D70 0.06907 -0.00084 0.00000 0.07967 0.07967 0.14875 D71 2.19459 -0.00227 0.00000 -0.08314 -0.08528 2.10931 D72 -2.41690 0.00051 0.00000 -0.09266 -0.09385 -2.51075 D73 0.33659 -0.00213 0.00000 -0.08451 -0.08424 0.25235 D74 0.23583 -0.00101 0.00000 0.01466 0.01442 0.25024 D75 1.35038 -0.00500 0.00000 -0.02147 -0.02087 1.32951 D76 -2.49473 0.00363 0.00000 -0.04981 -0.04734 -2.54207 D77 -0.45228 0.00322 0.00000 -0.04325 -0.04369 -0.49597 D78 2.02366 0.00043 0.00000 -0.07476 -0.07305 1.95061 D79 -0.92741 0.00273 0.00000 -0.00709 -0.00642 -0.93383 D80 1.10130 0.00297 0.00000 -0.01202 -0.01156 1.08975 D81 3.10129 0.00292 0.00000 -0.00597 -0.00584 3.09546 D82 3.07136 0.00259 0.00000 -0.00542 -0.00473 3.06663 D83 -1.18311 0.00283 0.00000 -0.01035 -0.00987 -1.19298 D84 0.81688 0.00279 0.00000 -0.00431 -0.00415 0.81273 D85 1.04997 0.00231 0.00000 -0.00626 -0.00592 1.04405 D86 3.07868 0.00255 0.00000 -0.01119 -0.01105 3.06763 D87 -1.20451 0.00250 0.00000 -0.00514 -0.00534 -1.20985 D88 -0.33720 0.00187 0.00000 -0.02539 -0.02517 -0.36237 D89 -2.30891 0.00179 0.00000 -0.01925 -0.01904 -2.32796 D90 1.82098 0.00211 0.00000 -0.02126 -0.02109 1.79989 D91 -2.63062 0.00293 0.00000 0.05795 0.05784 -2.57278 D92 -0.61144 0.00454 0.00000 0.05753 0.05663 -0.55481 D93 1.42771 0.00321 0.00000 0.06097 0.06059 1.48830 D94 2.68087 -0.00355 0.00000 -0.00307 -0.00290 2.67796 D95 0.65793 -0.00493 0.00000 -0.00746 -0.00648 0.65145 D96 -1.35843 -0.00363 0.00000 -0.00360 -0.00316 -1.36159 Item Value Threshold Converged? Maximum Force 0.004483 0.000450 NO RMS Force 0.001564 0.000300 NO Maximum Displacement 0.275223 0.001800 NO RMS Displacement 0.053740 0.001200 NO Predicted change in Energy= 2.850215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770597 0.500817 1.421980 2 6 0 -1.139179 1.234738 0.261944 3 6 0 -0.999967 -1.441017 0.091357 4 6 0 -0.623580 -0.880281 1.348744 5 1 0 -0.450636 1.045782 2.306441 6 1 0 -0.086960 -1.448098 2.097490 7 6 0 0.659221 0.830830 -0.844903 8 1 0 0.333268 1.517311 -1.610145 9 6 0 0.691447 -0.600216 -0.781953 10 1 0 0.796591 -1.272922 -1.609769 11 1 0 -0.792321 -2.448596 -0.234085 12 1 0 -1.205339 2.313368 0.351405 13 6 0 -2.324800 -0.800459 -0.347373 14 1 0 -2.971784 -1.411706 -0.983664 15 1 0 -2.934798 -0.651475 0.580508 16 6 0 -1.939224 0.584437 -0.865964 17 1 0 -1.272618 0.370113 -1.737113 18 1 0 -2.741288 1.205837 -1.276570 19 6 0 2.534653 0.217588 0.272147 20 1 0 2.954425 0.326448 1.274663 21 8 0 1.670038 1.359415 -0.016574 22 8 0 1.625893 -0.901067 0.272376 23 1 0 3.259062 0.123406 -0.550992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421329 0.000000 3 C 2.365140 2.684799 0.000000 4 C 1.390830 2.433163 1.427275 0.000000 5 H 1.087030 2.165587 3.375283 2.157966 0.000000 6 H 2.173002 3.416723 2.204133 1.082126 2.528905 7 C 2.700380 2.149999 2.964925 3.063588 3.347978 8 H 3.383129 2.398472 3.663922 3.926707 4.022001 9 C 2.864816 2.794274 2.080985 2.519445 3.681283 10 H 3.846262 3.679521 2.479860 3.305126 4.718969 11 H 3.382612 3.732735 1.079002 2.234599 4.333787 12 H 2.149529 1.084354 3.768980 3.395957 2.449187 13 C 2.690628 2.432898 1.535572 2.403608 3.736821 14 H 3.780224 3.451615 2.246017 3.352104 4.818738 15 H 2.592222 2.623648 2.146211 2.446276 3.468514 16 C 2.570481 1.528117 2.429225 2.963318 3.534529 17 H 3.201402 2.182111 2.588017 3.392233 4.181209 18 H 3.415092 2.221400 3.450980 3.965962 4.255665 19 C 3.510985 3.812052 3.908605 3.512665 3.706239 20 H 3.732010 4.313721 4.490141 3.776746 3.629938 21 O 2.960292 2.825742 3.870788 3.484397 3.161016 22 O 3.005002 3.493908 2.686904 2.493819 3.498516 23 H 4.502578 4.608736 4.582505 4.437488 4.772584 6 7 8 9 10 6 H 0.000000 7 C 3.795784 0.000000 8 H 4.766214 1.078469 0.000000 9 C 3.100970 1.432793 2.301763 0.000000 10 H 3.815117 2.242691 2.828439 1.071853 0.000000 11 H 2.633396 3.637954 4.346138 2.432743 2.408185 12 H 4.295137 2.665644 2.617002 3.656675 4.551418 13 C 3.377087 3.437009 3.745929 3.053966 3.399993 14 H 4.221024 4.269945 4.460380 3.757455 3.822554 15 H 3.323556 4.140773 4.492533 3.874091 4.371130 16 C 4.042789 2.610186 2.566764 2.886328 3.389353 17 H 4.406342 2.177223 1.977638 2.389857 2.645261 18 H 5.047089 3.448251 3.108245 3.910261 4.332650 19 C 3.602671 2.267401 3.174648 2.275376 2.963796 20 H 3.616086 3.164636 4.075627 3.195223 3.941343 21 O 3.929177 1.409710 2.085990 2.320259 3.198497 22 O 2.562059 2.276452 3.326156 1.440594 2.090093 23 H 4.547520 2.710351 3.409552 2.677614 3.022334 11 12 13 14 15 11 H 0.000000 12 H 4.815567 0.000000 13 C 2.253372 3.381923 0.000000 14 H 2.527265 4.333464 1.094110 0.000000 15 H 2.912631 3.440030 1.120383 1.739527 0.000000 16 C 3.303627 2.238253 1.528249 2.250472 2.147307 17 H 3.230309 2.853537 2.099692 2.574827 3.029497 18 H 4.270847 2.497212 2.249910 2.643947 2.633589 19 C 4.293433 4.287903 5.003450 5.878138 5.546643 20 H 4.900541 4.701478 5.636590 6.575802 6.010086 21 O 4.539986 3.051758 4.553375 5.491893 5.060109 22 O 2.915323 4.284240 4.000274 4.793436 4.577898 23 H 4.809296 5.053823 5.663436 6.431735 6.343866 16 17 18 19 20 16 C 0.000000 17 H 1.117675 0.000000 18 H 1.094551 1.751436 0.000000 19 C 4.630923 4.307632 5.586655 0.000000 20 H 5.347583 5.190433 6.302640 1.092291 0.000000 21 O 3.787985 3.549394 4.590314 1.461057 2.093792 22 O 4.026488 3.749041 5.090241 1.441261 2.067939 23 H 5.228187 4.690828 6.140222 1.100543 1.862000 21 22 23 21 O 0.000000 22 O 2.279303 0.000000 23 H 2.082863 2.096358 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611074 0.121919 1.512217 2 6 0 -0.925749 1.215428 0.660516 3 6 0 -1.159144 -1.274424 -0.316371 4 6 0 -0.656513 -1.176540 1.015881 5 1 0 -0.182402 0.326474 2.489986 6 1 0 -0.170536 -2.005959 1.512758 7 6 0 0.751963 0.966086 -0.660699 8 1 0 0.489933 1.888109 -1.154977 9 6 0 0.591943 -0.408164 -1.033158 10 1 0 0.569088 -0.800262 -2.030456 11 1 0 -1.104575 -2.149522 -0.945236 12 1 0 -0.840717 2.213906 1.074805 13 6 0 -2.402116 -0.380188 -0.431885 14 1 0 -3.152858 -0.685785 -1.166783 15 1 0 -2.945896 -0.454649 0.544853 16 6 0 -1.854347 1.042364 -0.540690 17 1 0 -1.260994 1.031054 -1.487792 18 1 0 -2.581292 1.849000 -0.678282 19 6 0 2.572665 -0.175600 0.062284 20 1 0 3.045875 -0.430803 1.013096 21 8 0 1.859801 1.092081 0.201914 22 8 0 1.521070 -1.126061 -0.198497 23 1 0 3.241624 -0.095012 -0.807885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1185374 1.0700083 0.9646104 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4117136709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 -0.036012 0.000487 0.008932 Ang= -4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.374436996476E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 1.0010 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 -0.001520386 0.001592499 0.001353500 2 6 0.018266848 -0.004345972 -0.011483967 3 6 0.013541031 0.010632479 0.000320346 4 6 0.002830204 0.002569318 -0.001681943 5 1 -0.000303247 -0.000020427 0.000089412 6 1 -0.001199034 -0.000301578 0.000466626 7 6 -0.023200850 0.010698424 0.018454254 8 1 0.005298872 -0.002433434 0.000278608 9 6 -0.016417380 -0.009510356 0.004085315 10 1 -0.005034994 -0.002007494 -0.001015609 11 1 -0.000904386 -0.001433980 0.004006974 12 1 0.002759423 0.000461579 -0.004123307 13 6 0.001941081 -0.000453785 0.001167156 14 1 0.006185958 0.000636412 -0.006189330 15 1 -0.004223911 -0.003668086 -0.002580593 16 6 0.004242338 -0.005309977 0.001305358 17 1 -0.008483088 0.007994202 -0.007116096 18 1 -0.004095259 -0.000938728 0.006698356 19 6 -0.000926204 0.000728087 0.007053497 20 1 -0.001927706 0.000716683 0.000668513 21 8 0.003080238 0.000322728 -0.005385593 22 8 0.008486151 -0.005897130 -0.008044219 23 1 0.001604302 -0.000031463 0.001672742 ------------------------------------------------------------------- Cartesian Forces: Max 0.023200850 RMS 0.006564750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013556354 RMS 0.002222094 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00251 0.00433 0.00726 0.00896 0.00956 Eigenvalues --- 0.01066 0.01221 0.01359 0.01583 0.01614 Eigenvalues --- 0.01860 0.01910 0.02236 0.02321 0.02671 Eigenvalues --- 0.02736 0.03018 0.03205 0.03679 0.04145 Eigenvalues --- 0.04623 0.04880 0.04957 0.05158 0.05344 Eigenvalues --- 0.05734 0.06429 0.06538 0.07075 0.07513 Eigenvalues --- 0.08492 0.08537 0.08856 0.10037 0.10279 Eigenvalues --- 0.10405 0.11746 0.18538 0.19754 0.20577 Eigenvalues --- 0.21877 0.23073 0.23278 0.24669 0.25102 Eigenvalues --- 0.25147 0.26120 0.26420 0.26725 0.26859 Eigenvalues --- 0.27677 0.29016 0.29865 0.30638 0.30950 Eigenvalues --- 0.33830 0.34478 0.41639 0.54231 0.54995 Eigenvalues --- 0.609501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D32 D33 D88 D75 D87 1 0.20652 0.19841 -0.18424 0.18114 -0.18026 D84 D86 D23 D66 D83 1 -0.17767 -0.17262 0.17170 0.17004 -0.17002 RFO step: Lambda0=1.611544086D-02 Lambda=-6.67829798D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.05013141 RMS(Int)= 0.00354255 Iteration 2 RMS(Cart)= 0.00382594 RMS(Int)= 0.00176914 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00176909 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00176909 Iteration 1 RMS(Cart)= 0.00010711 RMS(Int)= 0.00004807 Iteration 2 RMS(Cart)= 0.00003598 RMS(Int)= 0.00005314 Iteration 3 RMS(Cart)= 0.00001267 RMS(Int)= 0.00005705 Iteration 4 RMS(Cart)= 0.00000490 RMS(Int)= 0.00005878 Iteration 5 RMS(Cart)= 0.00000217 RMS(Int)= 0.00005955 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00005991 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00006010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68592 -0.00014 0.00000 0.00822 0.00767 2.69360 R2 2.62829 -0.00078 0.00000 -0.00688 -0.00641 2.62188 R3 2.05419 -0.00003 0.00000 -0.00006 -0.00006 2.05413 R4 4.06291 -0.01356 0.00000 0.00000 0.00000 4.06291 R5 4.53245 -0.00645 0.00000 -0.08544 -0.08588 4.44658 R6 2.04913 -0.00005 0.00000 -0.00363 -0.00363 2.04550 R7 2.88772 0.00167 0.00000 0.01752 0.01526 2.90298 R8 2.69716 -0.00042 0.00000 0.01186 0.01289 2.71005 R9 3.93249 -0.01194 0.00000 0.00000 0.00000 3.93250 R10 4.68626 -0.00472 0.00000 0.09064 0.09049 4.77675 R11 2.03902 -0.00004 0.00000 -0.00392 -0.00392 2.03510 R12 2.90181 -0.00054 0.00000 0.00977 0.00954 2.91135 R13 2.04492 -0.00011 0.00000 -0.00472 -0.00472 2.04021 R14 2.03801 0.00221 0.00000 0.01243 0.01415 2.05216 R15 2.70759 0.00637 0.00000 0.03736 0.03714 2.74472 R16 2.66397 0.00119 0.00000 -0.01415 -0.01444 2.64953 R17 3.73720 0.00022 0.00000 0.09474 0.09705 3.83424 R18 2.02551 0.00275 0.00000 0.00814 0.00801 2.03352 R19 2.72233 0.00289 0.00000 0.00943 0.01016 2.73249 R20 2.06757 -0.00041 0.00000 -0.01114 -0.01114 2.05642 R21 2.11722 -0.00033 0.00000 0.00617 0.00617 2.12339 R22 2.88797 -0.00100 0.00000 -0.01437 -0.01353 2.87444 R23 2.11210 -0.00146 0.00000 0.00822 0.01046 2.12256 R24 2.06840 -0.00004 0.00000 -0.01402 -0.01402 2.05438 R25 2.06413 -0.00006 0.00000 0.00184 0.00184 2.06597 R26 2.76100 0.00242 0.00000 0.00201 0.00117 2.76217 R27 2.72359 0.00163 0.00000 -0.01526 -0.01555 2.70803 R28 2.07973 -0.00019 0.00000 -0.00192 -0.00192 2.07781 A1 2.09115 0.00048 0.00000 0.01292 0.01169 2.10283 A2 2.07320 -0.00021 0.00000 -0.01049 -0.01004 2.06315 A3 2.10547 -0.00023 0.00000 0.00142 0.00188 2.10735 A4 1.67725 -0.00034 0.00000 -0.03083 -0.02866 1.64858 A5 2.13966 0.00090 0.00000 -0.02014 -0.01804 2.12162 A6 2.05119 0.00016 0.00000 -0.00423 -0.00415 2.04704 A7 2.11582 -0.00002 0.00000 0.00164 0.00225 2.11807 A8 1.85499 -0.00053 0.00000 0.05826 0.05827 1.91326 A9 1.54879 0.00117 0.00000 0.01423 0.01113 1.55992 A10 1.55546 -0.00140 0.00000 0.03765 0.03741 1.59286 A11 1.36478 0.00069 0.00000 0.01811 0.01529 1.38007 A12 2.04010 -0.00026 0.00000 -0.01379 -0.01481 2.02528 A13 1.56743 -0.00035 0.00000 -0.04673 -0.04499 1.52244 A14 1.96779 0.00080 0.00000 -0.06149 -0.06059 1.90720 A15 2.19177 -0.00084 0.00000 0.01780 0.01729 2.20907 A16 1.89161 0.00145 0.00000 0.01170 0.01207 1.90367 A17 1.66524 0.00063 0.00000 0.01370 0.01378 1.67902 A18 1.99633 -0.00102 0.00000 -0.00647 -0.00874 1.98759 A19 1.28386 0.00039 0.00000 0.01289 0.01367 1.29752 A20 1.98315 -0.00227 0.00000 0.01315 0.01096 1.99411 A21 2.05940 -0.00033 0.00000 -0.00726 -0.00764 2.05176 A22 1.99176 -0.00026 0.00000 -0.00678 -0.00672 1.98503 A23 2.13771 0.00018 0.00000 0.01327 0.01247 2.15019 A24 2.13434 0.00015 0.00000 0.00431 0.00354 2.13788 A25 1.75568 0.00015 0.00000 -0.04625 -0.04595 1.70973 A26 1.79963 -0.00061 0.00000 0.07019 0.07174 1.87137 A27 2.31004 -0.00102 0.00000 0.02799 0.02454 2.33458 A28 1.97683 0.00051 0.00000 -0.01620 -0.01367 1.96317 A29 1.90981 -0.00055 0.00000 0.00745 0.00715 1.91696 A30 1.02776 0.00122 0.00000 0.00374 0.00023 1.02799 A31 1.49245 -0.00081 0.00000 -0.05824 -0.06246 1.43000 A32 1.98636 0.00010 0.00000 0.04319 0.04264 2.02900 A33 1.70692 -0.00006 0.00000 0.02440 0.02646 1.73338 A34 2.20821 -0.00242 0.00000 -0.04266 -0.04507 2.16314 A35 1.82898 -0.00058 0.00000 -0.01565 -0.01786 1.81112 A36 1.95039 0.00095 0.00000 -0.03894 -0.04275 1.90763 A37 2.03006 -0.00006 0.00000 0.01710 0.01569 2.04575 A38 1.86355 -0.00088 0.00000 -0.02902 -0.02793 1.83561 A39 1.83102 0.00140 0.00000 -0.00332 -0.00458 1.82644 A40 1.80696 0.00061 0.00000 0.00919 0.00952 1.81648 A41 2.04667 -0.00113 0.00000 0.02609 0.02731 2.07398 A42 1.87328 -0.00003 0.00000 -0.02984 -0.03113 1.84215 A43 1.84135 0.00014 0.00000 -0.00662 -0.00690 1.83445 A44 1.92266 -0.00005 0.00000 -0.02179 -0.02749 1.89517 A45 2.00307 0.00015 0.00000 0.02210 0.01959 2.02266 A46 1.81439 0.00029 0.00000 -0.07489 -0.07452 1.73987 A47 2.04529 -0.00047 0.00000 0.05796 0.05727 2.10255 A48 1.82711 -0.00004 0.00000 0.00913 0.01378 1.84090 A49 1.89973 -0.00126 0.00000 -0.06912 -0.07440 1.82533 A50 1.90806 0.00026 0.00000 -0.01012 -0.00969 1.89837 A51 1.89602 0.00087 0.00000 0.00469 0.00567 1.90170 A52 2.02866 -0.00011 0.00000 0.00065 0.00053 2.02919 A53 1.80645 0.00070 0.00000 0.01677 0.01371 1.82016 A54 1.88452 -0.00085 0.00000 -0.00976 -0.00888 1.87564 A55 1.92701 -0.00078 0.00000 -0.00054 -0.00014 1.92687 A56 1.82080 0.00195 0.00000 0.03468 0.03123 1.85203 A57 1.82016 0.00201 0.00000 0.04567 0.04399 1.86415 D1 -1.14684 -0.00050 0.00000 -0.05317 -0.05198 -1.19882 D2 -1.21180 -0.00088 0.00000 -0.06733 -0.06631 -1.27811 D3 -3.10058 0.00028 0.00000 -0.10152 -0.10162 3.08099 D4 0.46288 0.00066 0.00000 -0.05505 -0.05617 0.40670 D5 1.82089 -0.00028 0.00000 -0.02827 -0.02736 1.79353 D6 1.75593 -0.00066 0.00000 -0.04243 -0.04168 1.71425 D7 -0.13284 0.00050 0.00000 -0.07662 -0.07700 -0.20984 D8 -2.85258 0.00088 0.00000 -0.03015 -0.03155 -2.88413 D9 -0.10295 -0.00004 0.00000 0.01049 0.01030 -0.09264 D10 2.83265 0.00034 0.00000 0.06753 0.06743 2.90007 D11 -3.06742 -0.00027 0.00000 -0.01371 -0.01378 -3.08119 D12 -0.13182 0.00011 0.00000 0.04334 0.04334 -0.08848 D13 0.93937 0.00072 0.00000 0.01648 0.01476 0.95413 D14 -1.03308 0.00145 0.00000 0.00268 0.00270 -1.03039 D15 3.05162 0.00060 0.00000 0.01691 0.01544 3.06706 D16 1.07917 0.00132 0.00000 0.00311 0.00337 1.08255 D17 -1.17731 0.00062 0.00000 0.01445 0.01247 -1.16484 D18 3.13343 0.00135 0.00000 0.00065 0.00040 3.13383 D19 1.91263 0.00138 0.00000 -0.07775 -0.07826 1.83437 D20 -2.23079 0.00088 0.00000 -0.06270 -0.06282 -2.29361 D21 -0.17603 0.00087 0.00000 -0.08839 -0.08790 -0.26392 D22 0.12069 -0.00208 0.00000 0.06453 0.06607 0.18675 D23 -1.82747 -0.00246 0.00000 0.16397 0.16520 -1.66227 D24 2.39924 -0.00248 0.00000 0.15329 0.15466 2.55389 D25 1.80265 -0.00177 0.00000 0.03717 0.03937 1.84203 D26 -0.14550 -0.00215 0.00000 0.13661 0.13851 -0.00699 D27 -2.20198 -0.00216 0.00000 0.12593 0.12797 -2.07402 D28 2.23465 -0.00062 0.00000 0.05159 0.05411 2.28876 D29 0.28650 -0.00101 0.00000 0.15103 0.15324 0.43974 D30 -1.76998 -0.00102 0.00000 0.14035 0.14270 -1.62728 D31 -2.60160 -0.00180 0.00000 0.10855 0.10858 -2.49301 D32 1.73344 -0.00218 0.00000 0.20799 0.20772 1.94115 D33 -0.32305 -0.00219 0.00000 0.19731 0.19718 -0.12587 D34 1.24534 -0.00035 0.00000 -0.00688 -0.00791 1.23743 D35 -1.69070 -0.00074 0.00000 -0.06499 -0.06578 -1.75648 D36 1.43661 -0.00063 0.00000 -0.00315 -0.00355 1.43306 D37 -1.49943 -0.00102 0.00000 -0.06126 -0.06141 -1.56084 D38 2.92993 0.00010 0.00000 -0.02224 -0.02279 2.90714 D39 -0.00612 -0.00028 0.00000 -0.08035 -0.08065 -0.08677 D40 -0.77425 0.00063 0.00000 0.01534 0.01611 -0.75814 D41 2.57289 0.00025 0.00000 -0.04277 -0.04175 2.53114 D42 -1.18249 0.00078 0.00000 -0.01507 -0.01558 -1.19807 D43 0.73749 0.00013 0.00000 -0.00693 -0.00736 0.73013 D44 2.90611 0.00163 0.00000 -0.02853 -0.02875 2.87735 D45 -1.45710 0.00097 0.00000 -0.02039 -0.02053 -1.47763 D46 0.74021 0.00205 0.00000 -0.02564 -0.02445 0.71576 D47 2.66019 0.00140 0.00000 -0.01750 -0.01623 2.64396 D48 -2.64520 -0.00215 0.00000 0.04783 0.04751 -2.59769 D49 -0.63911 -0.00203 0.00000 0.04903 0.04877 -0.59034 D50 1.34563 -0.00181 0.00000 0.00163 0.00086 1.34649 D51 1.91995 -0.00207 0.00000 0.09916 0.09745 2.01741 D52 -2.35714 -0.00194 0.00000 0.10035 0.09871 -2.25843 D53 -0.37240 -0.00172 0.00000 0.05296 0.05081 -0.32159 D54 1.43605 -0.00268 0.00000 0.10982 0.10957 1.54561 D55 -2.84105 -0.00256 0.00000 0.11102 0.11082 -2.73023 D56 -0.85631 -0.00234 0.00000 0.06362 0.06292 -0.79339 D57 -0.01717 -0.00192 0.00000 0.09081 0.09093 0.07376 D58 1.98892 -0.00180 0.00000 0.09200 0.09218 2.08111 D59 -2.30952 -0.00158 0.00000 0.04461 0.04428 -2.26524 D60 0.81448 0.00142 0.00000 -0.14783 -0.14329 0.67119 D61 -2.81819 -0.00148 0.00000 -0.09701 -0.09223 -2.91042 D62 0.10621 -0.00084 0.00000 -0.00288 -0.00199 0.10421 D63 2.23695 0.00117 0.00000 0.08611 0.08444 2.32139 D64 -1.73792 -0.00050 0.00000 -0.04012 -0.04037 -1.77830 D65 -1.62602 -0.00421 0.00000 0.10123 0.10486 -1.52117 D66 0.50473 -0.00219 0.00000 0.19022 0.19128 0.69601 D67 2.81304 -0.00387 0.00000 0.06399 0.06647 2.87951 D68 1.99288 -0.00162 0.00000 0.05704 0.05924 2.05212 D69 -2.15956 0.00039 0.00000 0.14603 0.14567 -2.01389 D70 0.14875 -0.00129 0.00000 0.01980 0.02086 0.16961 D71 2.10931 -0.00197 0.00000 -0.10973 -0.10964 1.99967 D72 -2.51075 0.00077 0.00000 -0.13823 -0.13797 -2.64872 D73 0.25235 -0.00167 0.00000 -0.09133 -0.09264 0.15971 D74 0.25024 -0.00100 0.00000 0.12251 0.12014 0.37039 D75 1.32951 -0.00476 0.00000 0.20537 0.20267 1.53218 D76 -2.54207 0.00360 0.00000 0.00367 0.00389 -2.53818 D77 -0.49597 0.00352 0.00000 0.05448 0.05416 -0.44181 D78 1.95061 0.00043 0.00000 -0.05452 -0.05338 1.89723 D79 -0.93383 0.00296 0.00000 -0.03056 -0.03126 -0.96509 D80 1.08975 0.00309 0.00000 -0.08976 -0.09320 0.99655 D81 3.09546 0.00300 0.00000 -0.09982 -0.10074 2.99471 D82 3.06663 0.00267 0.00000 -0.07188 -0.07174 2.99489 D83 -1.19298 0.00280 0.00000 -0.13108 -0.13367 -1.32665 D84 0.81273 0.00271 0.00000 -0.14114 -0.14122 0.67151 D85 1.04405 0.00259 0.00000 -0.07754 -0.07702 0.96703 D86 3.06763 0.00272 0.00000 -0.13674 -0.13895 2.92868 D87 -1.20985 0.00263 0.00000 -0.14680 -0.14650 -1.35635 D88 -0.36237 0.00196 0.00000 -0.17009 -0.16224 -0.52461 D89 -2.32796 0.00168 0.00000 -0.11576 -0.11046 -2.43842 D90 1.79989 0.00209 0.00000 -0.15008 -0.14587 1.65402 D91 -2.57278 0.00227 0.00000 0.11589 0.11680 -2.45598 D92 -0.55481 0.00373 0.00000 0.12533 0.12592 -0.42888 D93 1.48830 0.00281 0.00000 0.12863 0.12850 1.61680 D94 2.67796 -0.00346 0.00000 -0.11017 -0.11028 2.56769 D95 0.65145 -0.00448 0.00000 -0.10894 -0.10854 0.54291 D96 -1.36159 -0.00352 0.00000 -0.10624 -0.10544 -1.46704 Item Value Threshold Converged? Maximum Force 0.004849 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.230213 0.001800 NO RMS Displacement 0.049286 0.001200 NO Predicted change in Energy= 9.186664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725329 0.481529 1.395544 2 6 0 -1.144189 1.225896 0.254400 3 6 0 -1.027633 -1.457514 0.079480 4 6 0 -0.593764 -0.897934 1.326579 5 1 0 -0.378873 1.029821 2.267845 6 1 0 -0.081466 -1.481120 2.076943 7 6 0 0.662276 0.863574 -0.853703 8 1 0 0.288478 1.581099 -1.578091 9 6 0 0.655346 -0.587032 -0.780955 10 1 0 0.824605 -1.231761 -1.625731 11 1 0 -0.837190 -2.455841 -0.276672 12 1 0 -1.285139 2.291567 0.381437 13 6 0 -2.354445 -0.793652 -0.335701 14 1 0 -3.055806 -1.398123 -0.907465 15 1 0 -2.894100 -0.587028 0.627971 16 6 0 -1.949874 0.569179 -0.876737 17 1 0 -1.237708 0.248290 -1.683866 18 1 0 -2.680301 1.205258 -1.370437 19 6 0 2.536810 0.220403 0.291854 20 1 0 2.878644 0.359412 1.320954 21 8 0 1.724689 1.372929 -0.093679 22 8 0 1.625368 -0.884602 0.249259 23 1 0 3.321109 0.099904 -0.469278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425390 0.000000 3 C 2.362901 2.691630 0.000000 4 C 1.387438 2.441964 1.434095 0.000000 5 H 1.086998 2.162895 3.375895 2.156014 0.000000 6 H 2.175053 3.432052 2.210350 1.079631 2.535689 7 C 2.670303 2.149997 3.018952 3.071510 3.294798 8 H 3.328568 2.353026 3.703088 3.919319 3.942143 9 C 2.790203 2.756265 2.080987 2.469541 3.602639 10 H 3.803388 3.667577 2.527745 3.292316 4.660799 11 H 3.381858 3.732489 1.076927 2.248721 4.339869 12 H 2.148962 1.082432 3.770026 3.397677 2.443738 13 C 2.697650 2.427244 1.540622 2.423643 3.742511 14 H 3.777310 3.448142 2.256341 3.361963 4.810767 15 H 2.536642 2.547241 2.131264 2.424100 3.410242 16 C 2.582723 1.536189 2.423296 2.974232 3.545227 17 H 3.130447 2.172864 2.462374 3.285007 4.118787 18 H 3.463575 2.236104 3.453103 4.006363 4.308647 19 C 3.453675 3.816042 3.945347 3.481641 3.613988 20 H 3.606813 4.251061 4.483468 3.693043 3.457958 21 O 3.002493 2.893655 3.951793 3.542481 3.181115 22 O 2.950603 3.482050 2.719461 2.466849 3.428803 23 H 4.471784 4.661594 4.651692 4.421200 4.695365 6 7 8 9 10 6 H 0.000000 7 C 3.826150 0.000000 8 H 4.782606 1.085958 0.000000 9 C 3.083807 1.452446 2.338977 0.000000 10 H 3.820070 2.238929 2.863893 1.076090 0.000000 11 H 2.657199 3.687802 4.388361 2.444261 2.465745 12 H 4.307753 2.712409 2.611664 3.661007 4.570950 13 C 3.385247 3.480708 3.764043 3.049555 3.458681 14 H 4.214295 4.352275 4.528768 3.800859 3.949832 15 H 3.287831 4.116724 4.438051 3.818854 4.395864 16 C 4.052025 2.628788 2.554623 2.851872 3.391476 17 H 4.297841 2.162796 2.028993 2.257580 2.539107 18 H 5.084781 3.399498 2.999671 3.832276 4.276518 19 C 3.596817 2.289072 3.225398 2.311445 2.952551 20 H 3.566697 3.145728 4.075039 3.202629 3.928596 21 O 4.014896 1.402071 2.075938 2.336085 3.153053 22 O 2.570904 2.280392 3.347561 1.445970 2.068170 23 H 4.534356 2.792913 3.552500 2.770435 3.056672 11 12 13 14 15 11 H 0.000000 12 H 4.813694 0.000000 13 C 2.251315 3.343095 0.000000 14 H 2.537504 4.290728 1.088213 0.000000 15 H 2.922622 3.306939 1.123649 1.744015 0.000000 16 C 3.278550 2.234166 1.521087 2.257057 2.119558 17 H 3.074562 2.905634 2.037226 2.572733 2.964116 18 H 4.242290 2.489098 2.274314 2.670756 2.692886 19 C 4.343890 4.347993 5.034531 5.944355 5.500883 20 H 4.928031 4.685403 5.608858 6.578183 5.890718 21 O 4.610444 3.182561 4.625147 5.585169 5.069066 22 O 2.968095 4.310054 4.023600 4.849238 4.545060 23 H 4.884709 5.171520 5.747016 6.565146 6.348594 16 17 18 19 20 16 C 0.000000 17 H 1.123213 0.000000 18 H 1.087133 1.759290 0.000000 19 C 4.649472 4.260427 5.563399 0.000000 20 H 5.309279 5.097613 6.233853 1.093262 0.000000 21 O 3.842084 3.545322 4.589354 1.461675 2.088065 22 O 4.020411 3.635605 5.052694 1.433030 2.065624 23 H 5.307495 4.720175 6.168534 1.099529 1.862270 21 22 23 21 O 0.000000 22 O 2.285589 0.000000 23 H 2.076108 2.088320 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566564 0.065738 1.493095 2 6 0 -0.917366 1.197259 0.700421 3 6 0 -1.208925 -1.262697 -0.352422 4 6 0 -0.644784 -1.214956 0.965187 5 1 0 -0.106155 0.240103 2.462210 6 1 0 -0.194036 -2.076378 1.434635 7 6 0 0.767066 1.003814 -0.621606 8 1 0 0.474235 1.964361 -1.035014 9 6 0 0.547361 -0.373459 -1.027125 10 1 0 0.583263 -0.712226 -2.047869 11 1 0 -1.184268 -2.098528 -1.031060 12 1 0 -0.892692 2.166776 1.181138 13 6 0 -2.438353 -0.335884 -0.407542 14 1 0 -3.245183 -0.618969 -1.080666 15 1 0 -2.900428 -0.399163 0.614744 16 6 0 -1.858455 1.066823 -0.506731 17 1 0 -1.236399 0.949003 -1.434508 18 1 0 -2.506093 1.918792 -0.697971 19 6 0 2.571284 -0.218647 0.078563 20 1 0 2.972774 -0.478391 1.061701 21 8 0 1.924329 1.089182 0.165323 22 8 0 1.504553 -1.120339 -0.241769 23 1 0 3.296356 -0.174056 -0.746814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1350908 1.0636548 0.9532488 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2021968430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.014570 -0.004178 0.005529 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.486774669097E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0013 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 -0.003935344 0.001561931 0.004069179 2 6 0.017957445 -0.005125643 -0.013315300 3 6 0.020012970 0.016626432 -0.002810872 4 6 -0.004597431 0.001575069 -0.001317134 5 1 -0.000225782 -0.000124789 0.000420214 6 1 0.000588900 -0.000282258 -0.000099489 7 6 -0.027624052 0.004019034 0.019263496 8 1 0.008271309 -0.006073044 0.000556493 9 6 -0.003949159 -0.001925266 0.000075756 10 1 -0.007694234 -0.002033221 -0.000995345 11 1 -0.000179095 -0.002330540 0.004996557 12 1 0.004688321 0.001670632 -0.004669295 13 6 -0.000202650 0.000094173 0.013182365 14 1 0.005482619 -0.000738315 -0.008089214 15 1 -0.008001768 -0.005959263 -0.002405003 16 6 0.016617767 -0.007613505 0.000937778 17 1 -0.009474400 0.013048717 -0.012721472 18 1 -0.006831899 -0.000628096 0.007411747 19 6 -0.002856334 0.002182710 0.002029702 20 1 -0.001583056 -0.000139673 0.000665367 21 8 -0.001096322 0.001473782 -0.003456069 22 8 0.003117960 -0.009348159 -0.004788409 23 1 0.001514234 0.000069291 0.001058948 ------------------------------------------------------------------- Cartesian Forces: Max 0.027624052 RMS 0.007690408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013859592 RMS 0.002370383 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00317 0.00463 0.00681 0.00878 0.00938 Eigenvalues --- 0.01061 0.01223 0.01361 0.01569 0.01616 Eigenvalues --- 0.01840 0.01925 0.02223 0.02314 0.02654 Eigenvalues --- 0.02702 0.03032 0.03441 0.03680 0.04102 Eigenvalues --- 0.04545 0.04853 0.04986 0.05116 0.05336 Eigenvalues --- 0.05736 0.06337 0.06524 0.07115 0.07477 Eigenvalues --- 0.08307 0.08519 0.08870 0.10033 0.10306 Eigenvalues --- 0.10386 0.11681 0.18267 0.19382 0.20380 Eigenvalues --- 0.21846 0.23060 0.23491 0.24653 0.25105 Eigenvalues --- 0.25145 0.26111 0.26399 0.26742 0.27137 Eigenvalues --- 0.27695 0.28907 0.29925 0.30901 0.31227 Eigenvalues --- 0.33859 0.34368 0.41806 0.54166 0.54984 Eigenvalues --- 0.608971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D66 D33 D65 D67 D69 1 0.19802 0.15859 0.15723 0.14887 0.14862 D47 D32 D88 D46 D84 1 -0.14843 0.14295 -0.14277 -0.14028 -0.13876 RFO step: Lambda0=1.838509215D-02 Lambda=-8.20272143D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.05959238 RMS(Int)= 0.00308351 Iteration 2 RMS(Cart)= 0.00367893 RMS(Int)= 0.00114268 Iteration 3 RMS(Cart)= 0.00001407 RMS(Int)= 0.00114264 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114264 Iteration 1 RMS(Cart)= 0.00011366 RMS(Int)= 0.00006280 Iteration 2 RMS(Cart)= 0.00003988 RMS(Int)= 0.00006962 Iteration 3 RMS(Cart)= 0.00001601 RMS(Int)= 0.00007613 Iteration 4 RMS(Cart)= 0.00000767 RMS(Int)= 0.00007984 Iteration 5 RMS(Cart)= 0.00000415 RMS(Int)= 0.00008189 Iteration 6 RMS(Cart)= 0.00000236 RMS(Int)= 0.00008305 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00008370 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00008408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69360 0.00049 0.00000 0.00895 0.00884 2.70243 R2 2.62188 -0.00159 0.00000 -0.00346 -0.00369 2.61819 R3 2.05413 0.00020 0.00000 -0.00031 -0.00031 2.05382 R4 4.06291 -0.01386 0.00000 0.00000 0.00001 4.06292 R5 4.44658 -0.00673 0.00000 -0.06599 -0.06522 4.38135 R6 2.04550 0.00049 0.00000 0.00024 0.00024 2.04574 R7 2.90298 -0.00080 0.00000 -0.00408 -0.00481 2.89817 R8 2.71005 -0.00218 0.00000 0.00645 0.00636 2.71641 R9 3.93250 -0.01131 0.00000 0.00000 -0.00001 3.93249 R10 4.77675 -0.00455 0.00000 0.04170 0.04303 4.81978 R11 2.03510 0.00048 0.00000 -0.00064 -0.00064 2.03445 R12 2.91135 -0.00118 0.00000 0.01111 0.01168 2.92303 R13 2.04021 0.00036 0.00000 -0.00023 -0.00023 2.03997 R14 2.05216 -0.00056 0.00000 -0.00331 -0.00385 2.04831 R15 2.74472 0.00075 0.00000 -0.00647 -0.00932 2.73541 R16 2.64953 -0.00227 0.00000 -0.02071 -0.02151 2.62802 R17 3.83424 -0.00221 0.00000 -0.18210 -0.18099 3.65325 R18 2.03352 0.00174 0.00000 0.00307 0.00341 2.03692 R19 2.73249 -0.00046 0.00000 -0.00326 -0.00324 2.72925 R20 2.05642 0.00113 0.00000 0.00566 0.00566 2.06209 R21 2.12339 0.00068 0.00000 -0.00402 -0.00402 2.11937 R22 2.87444 0.00271 0.00000 0.01132 0.01248 2.88692 R23 2.12256 -0.00103 0.00000 0.00482 0.00289 2.12545 R24 2.05438 0.00086 0.00000 0.00486 0.00486 2.05924 R25 2.06597 0.00011 0.00000 0.00326 0.00326 2.06923 R26 2.76217 0.00149 0.00000 0.01183 0.01322 2.77538 R27 2.70803 0.00170 0.00000 0.00432 0.00550 2.71354 R28 2.07781 0.00034 0.00000 -0.00126 -0.00126 2.07655 A1 2.10283 -0.00099 0.00000 -0.00202 -0.00325 2.09959 A2 2.06315 0.00074 0.00000 0.00108 0.00177 2.06493 A3 2.10735 0.00015 0.00000 0.00157 0.00206 2.10941 A4 1.64858 0.00109 0.00000 0.05142 0.05166 1.70024 A5 2.12162 0.00173 0.00000 0.06261 0.06123 2.18286 A6 2.04704 -0.00032 0.00000 -0.01723 -0.01885 2.02819 A7 2.11807 0.00024 0.00000 -0.01008 -0.00897 2.10910 A8 1.91326 -0.00096 0.00000 0.01293 0.01350 1.92676 A9 1.55992 0.00018 0.00000 -0.04380 -0.04448 1.51544 A10 1.59286 -0.00174 0.00000 0.02888 0.02989 1.62276 A11 1.38007 0.00027 0.00000 -0.06694 -0.06687 1.31320 A12 2.02528 -0.00006 0.00000 0.01713 0.01758 2.04286 A13 1.52244 0.00128 0.00000 0.02353 0.02473 1.54717 A14 1.90720 0.00217 0.00000 0.00371 0.00339 1.91059 A15 2.20907 -0.00093 0.00000 0.00971 0.00961 2.21868 A16 1.90367 0.00015 0.00000 -0.04309 -0.04412 1.85956 A17 1.67902 -0.00023 0.00000 -0.03134 -0.03204 1.64698 A18 1.98759 0.00057 0.00000 0.03368 0.03300 2.02058 A19 1.29752 -0.00013 0.00000 -0.04276 -0.04204 1.25548 A20 1.99411 -0.00077 0.00000 0.07506 0.07473 2.06885 A21 2.05176 -0.00008 0.00000 0.02233 0.02365 2.07540 A22 1.98503 0.00047 0.00000 -0.01110 -0.01225 1.97278 A23 2.15019 -0.00022 0.00000 0.00935 0.00993 2.16012 A24 2.13788 -0.00040 0.00000 0.00205 0.00254 2.14042 A25 1.70973 0.00107 0.00000 -0.01669 -0.01778 1.69195 A26 1.87137 -0.00241 0.00000 0.01631 0.01797 1.88934 A27 2.33458 0.00013 0.00000 0.01073 0.01015 2.34473 A28 1.96317 -0.00125 0.00000 -0.00581 -0.00509 1.95808 A29 1.91696 0.00015 0.00000 0.01161 0.01025 1.92722 A30 1.02799 0.00152 0.00000 0.04233 0.04216 1.07015 A31 1.43000 -0.00082 0.00000 0.03225 0.02985 1.45984 A32 2.02900 -0.00024 0.00000 0.00364 0.00084 2.02984 A33 1.73338 -0.00347 0.00000 -0.00766 -0.00620 1.72718 A34 2.16314 -0.00255 0.00000 -0.02294 -0.02136 2.14178 A35 1.81112 0.00223 0.00000 0.00059 -0.00057 1.81055 A36 1.90763 0.00075 0.00000 0.00395 0.00407 1.91170 A37 2.04575 0.00063 0.00000 0.00796 0.00918 2.05493 A38 1.83561 0.00083 0.00000 0.03558 0.03580 1.87142 A39 1.82644 -0.00144 0.00000 -0.04787 -0.04992 1.77651 A40 1.81648 -0.00103 0.00000 -0.02968 -0.03031 1.78617 A41 2.07398 -0.00097 0.00000 0.00861 0.00912 2.08310 A42 1.84215 0.00257 0.00000 0.03653 0.03742 1.87957 A43 1.83445 -0.00022 0.00000 -0.01494 -0.01662 1.81783 A44 1.89517 0.00141 0.00000 0.02998 0.02869 1.92386 A45 2.02266 -0.00003 0.00000 0.00572 0.00721 2.02987 A46 1.73987 0.00177 0.00000 0.01952 0.02080 1.76067 A47 2.10255 -0.00115 0.00000 0.00770 0.00838 2.11093 A48 1.84090 -0.00123 0.00000 -0.04198 -0.04243 1.79847 A49 1.82533 -0.00147 0.00000 -0.04232 -0.04290 1.78243 A50 1.89837 0.00009 0.00000 -0.00244 -0.00205 1.89632 A51 1.90170 -0.00088 0.00000 -0.01821 -0.01809 1.88360 A52 2.02919 -0.00003 0.00000 0.00061 0.00059 2.02979 A53 1.82016 0.00212 0.00000 0.01983 0.01833 1.83849 A54 1.87564 -0.00076 0.00000 -0.01160 -0.01139 1.86426 A55 1.92687 -0.00028 0.00000 0.01408 0.01467 1.94154 A56 1.85203 -0.00059 0.00000 0.00491 -0.00033 1.85170 A57 1.86415 -0.00247 0.00000 -0.00810 -0.01014 1.85401 D1 -1.19882 0.00083 0.00000 0.00180 0.00224 -1.19658 D2 -1.27811 0.00002 0.00000 0.03586 0.03760 -1.24051 D3 3.08099 0.00140 0.00000 -0.03882 -0.03843 3.04256 D4 0.40670 0.00174 0.00000 -0.01918 -0.01974 0.38696 D5 1.79353 0.00004 0.00000 0.00667 0.00691 1.80044 D6 1.71425 -0.00077 0.00000 0.04073 0.04226 1.75651 D7 -0.20984 0.00061 0.00000 -0.03396 -0.03376 -0.24360 D8 -2.88413 0.00095 0.00000 -0.01432 -0.01507 -2.89920 D9 -0.09264 -0.00008 0.00000 0.03690 0.03767 -0.05498 D10 2.90007 -0.00123 0.00000 0.03918 0.03930 2.93937 D11 -3.08119 0.00068 0.00000 0.03197 0.03292 -3.04827 D12 -0.08848 -0.00047 0.00000 0.03425 0.03455 -0.05392 D13 0.95413 0.00051 0.00000 -0.07596 -0.07581 0.87832 D14 -1.03039 0.00063 0.00000 -0.08661 -0.08483 -1.11522 D15 3.06706 0.00037 0.00000 -0.06723 -0.06696 3.00010 D16 1.08255 0.00049 0.00000 -0.07788 -0.07599 1.00656 D17 -1.16484 0.00022 0.00000 -0.06392 -0.06350 -1.22834 D18 3.13383 0.00033 0.00000 -0.07457 -0.07253 3.06130 D19 1.83437 0.00217 0.00000 -0.07615 -0.07921 1.75516 D20 -2.29361 0.00121 0.00000 -0.04892 -0.04882 -2.34243 D21 -0.26392 0.00149 0.00000 -0.03260 -0.03289 -0.29681 D22 0.18675 -0.00178 0.00000 0.04415 0.04345 0.23020 D23 -1.66227 -0.00421 0.00000 0.01736 0.01660 -1.64567 D24 2.55389 -0.00365 0.00000 0.04563 0.04552 2.59942 D25 1.84203 -0.00038 0.00000 0.07725 0.07673 1.91876 D26 -0.00699 -0.00281 0.00000 0.05046 0.04988 0.04289 D27 -2.07402 -0.00225 0.00000 0.07872 0.07881 -1.99521 D28 2.28876 0.00044 0.00000 0.07689 0.07641 2.36517 D29 0.43974 -0.00198 0.00000 0.05010 0.04956 0.48930 D30 -1.62728 -0.00142 0.00000 0.07836 0.07848 -1.54880 D31 -2.49301 -0.00139 0.00000 0.07212 0.07151 -2.42150 D32 1.94115 -0.00381 0.00000 0.04533 0.04466 1.98582 D33 -0.12587 -0.00325 0.00000 0.07359 0.07359 -0.05228 D34 1.23743 -0.00111 0.00000 -0.03378 -0.03462 1.20281 D35 -1.75648 0.00001 0.00000 -0.03677 -0.03696 -1.79344 D36 1.43306 -0.00159 0.00000 -0.00593 -0.00711 1.42595 D37 -1.56084 -0.00047 0.00000 -0.00891 -0.00945 -1.57030 D38 2.90714 -0.00047 0.00000 -0.05515 -0.05586 2.85127 D39 -0.08677 0.00065 0.00000 -0.05813 -0.05820 -0.14497 D40 -0.75814 -0.00218 0.00000 -0.07355 -0.07288 -0.83102 D41 2.53114 -0.00106 0.00000 -0.07653 -0.07522 2.45592 D42 -1.19807 0.00114 0.00000 -0.08000 -0.08087 -1.27894 D43 0.73013 0.00163 0.00000 -0.08250 -0.08488 0.64525 D44 2.87735 0.00195 0.00000 -0.09147 -0.09194 2.78542 D45 -1.47763 0.00244 0.00000 -0.09397 -0.09594 -1.57358 D46 0.71576 0.00194 0.00000 -0.11310 -0.11408 0.60168 D47 2.64396 0.00243 0.00000 -0.11560 -0.11809 2.52587 D48 -2.59769 -0.00102 0.00000 0.06896 0.06791 -2.52978 D49 -0.59034 -0.00140 0.00000 0.06093 0.06021 -0.53013 D50 1.34649 0.00119 0.00000 0.09625 0.09448 1.44098 D51 2.01741 -0.00280 0.00000 0.04910 0.04889 2.06630 D52 -2.25843 -0.00318 0.00000 0.04107 0.04119 -2.21724 D53 -0.32159 -0.00058 0.00000 0.07639 0.07546 -0.24613 D54 1.54561 -0.00342 0.00000 0.04427 0.04586 1.59148 D55 -2.73023 -0.00380 0.00000 0.03624 0.03816 -2.69206 D56 -0.79339 -0.00120 0.00000 0.07156 0.07243 -0.72095 D57 0.07376 -0.00286 0.00000 0.05051 0.05004 0.12380 D58 2.08111 -0.00323 0.00000 0.04247 0.04234 2.12345 D59 -2.26524 -0.00064 0.00000 0.07779 0.07662 -2.18863 D60 0.67119 0.00281 0.00000 -0.09079 -0.09336 0.57783 D61 -2.91042 -0.00024 0.00000 -0.03829 -0.04166 -2.95208 D62 0.10421 -0.00082 0.00000 0.09191 0.09151 0.19573 D63 2.32139 0.00074 0.00000 0.11064 0.10981 2.43120 D64 -1.77830 0.00207 0.00000 0.09916 0.09888 -1.67942 D65 -1.52117 -0.00621 0.00000 0.15425 0.15461 -1.36655 D66 0.69601 -0.00464 0.00000 0.17297 0.17291 0.86892 D67 2.87951 -0.00332 0.00000 0.16149 0.16198 3.04149 D68 2.05212 -0.00297 0.00000 0.10591 0.10635 2.15846 D69 -2.01389 -0.00140 0.00000 0.12463 0.12464 -1.88925 D70 0.16961 -0.00008 0.00000 0.11315 0.11371 0.28332 D71 1.99967 -0.00095 0.00000 -0.15063 -0.15082 1.84885 D72 -2.64872 0.00109 0.00000 -0.18464 -0.18324 -2.83196 D73 0.15971 -0.00112 0.00000 -0.14394 -0.14320 0.01651 D74 0.37039 -0.00219 0.00000 0.03612 0.03508 0.40547 D75 1.53218 -0.00603 0.00000 0.05506 0.05539 1.58758 D76 -2.53818 0.00288 0.00000 -0.03549 -0.03193 -2.57012 D77 -0.44181 0.00205 0.00000 -0.03425 -0.03354 -0.47535 D78 1.89723 0.00096 0.00000 -0.06001 -0.05801 1.83922 D79 -0.96509 0.00096 0.00000 -0.07498 -0.07262 -1.03772 D80 0.99655 0.00306 0.00000 -0.04004 -0.03928 0.95728 D81 2.99471 0.00229 0.00000 -0.07472 -0.07335 2.92136 D82 2.99489 0.00234 0.00000 -0.04613 -0.04484 2.95005 D83 -1.32665 0.00444 0.00000 -0.01118 -0.01149 -1.33814 D84 0.67151 0.00367 0.00000 -0.04586 -0.04556 0.62594 D85 0.96703 0.00229 0.00000 -0.04052 -0.03975 0.92728 D86 2.92868 0.00439 0.00000 -0.00557 -0.00640 2.92227 D87 -1.35635 0.00362 0.00000 -0.04025 -0.04048 -1.39683 D88 -0.52461 0.00317 0.00000 -0.06667 -0.06678 -0.59139 D89 -2.43842 0.00224 0.00000 -0.06747 -0.06664 -2.50506 D90 1.65402 0.00321 0.00000 -0.06797 -0.06795 1.58607 D91 -2.45598 0.00162 0.00000 0.12753 0.12749 -2.32849 D92 -0.42888 0.00173 0.00000 0.11551 0.11497 -0.31391 D93 1.61680 0.00210 0.00000 0.13598 0.13544 1.75225 D94 2.56769 -0.00188 0.00000 -0.05022 -0.05060 2.51709 D95 0.54291 -0.00267 0.00000 -0.04925 -0.04914 0.49377 D96 -1.46704 -0.00279 0.00000 -0.05273 -0.05275 -1.51978 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 0.328351 0.001800 NO RMS Displacement 0.060557 0.001200 NO Predicted change in Energy= 8.052744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703915 0.431942 1.411284 2 6 0 -1.095956 1.203720 0.272974 3 6 0 -1.033280 -1.457554 0.045414 4 6 0 -0.622606 -0.948490 1.325453 5 1 0 -0.343344 0.957989 2.291322 6 1 0 -0.165871 -1.570695 2.080166 7 6 0 0.655746 0.846321 -0.921312 8 1 0 0.200436 1.538944 -1.619773 9 6 0 0.667279 -0.594996 -0.788001 10 1 0 0.896896 -1.254191 -1.609336 11 1 0 -0.835495 -2.435624 -0.358689 12 1 0 -1.229816 2.265195 0.438158 13 6 0 -2.374024 -0.765108 -0.294462 14 1 0 -3.122025 -1.345292 -0.837253 15 1 0 -2.893634 -0.552782 0.676484 16 6 0 -1.899622 0.568772 -0.868528 17 1 0 -1.207607 0.215730 -1.681865 18 1 0 -2.587309 1.226797 -1.399136 19 6 0 2.507725 0.275261 0.290092 20 1 0 2.763696 0.505205 1.329613 21 8 0 1.749683 1.402879 -0.267434 22 8 0 1.593302 -0.831871 0.294701 23 1 0 3.351249 0.092101 -0.389921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430065 0.000000 3 C 2.354629 2.671721 0.000000 4 C 1.385486 2.442086 1.437463 0.000000 5 H 1.086832 2.168072 3.369713 2.155355 0.000000 6 H 2.178864 3.439241 2.214817 1.079507 2.543684 7 C 2.731555 2.150003 3.015827 3.146981 3.366254 8 H 3.351210 2.318513 3.643337 3.941965 3.991224 9 C 2.787764 2.733138 2.080983 2.501090 3.593793 10 H 3.811795 3.681831 2.550516 3.318934 4.652641 11 H 3.372395 3.702926 1.076586 2.256816 4.333749 12 H 2.141112 1.082558 3.748564 3.388771 2.434920 13 C 2.670536 2.414896 1.546801 2.392743 3.712008 14 H 3.749897 3.440206 2.270366 3.328940 4.776416 15 H 2.510872 2.545538 2.162817 2.394851 3.375516 16 C 2.577979 1.533644 2.385757 2.957432 3.543746 17 H 3.141340 2.193168 2.411175 3.277437 4.133293 18 H 3.475259 2.240674 3.421619 4.001915 4.327484 19 C 3.405327 3.721404 3.949839 3.516889 3.549595 20 H 3.469346 4.062182 4.463028 3.685144 3.283838 21 O 3.127452 2.903337 4.003103 3.700538 3.335554 22 O 2.849770 3.372865 2.711560 2.446691 3.307671 23 H 4.450189 4.631712 4.670657 4.451613 4.646379 6 7 8 9 10 6 H 0.000000 7 C 3.940291 0.000000 8 H 4.847018 1.083919 0.000000 9 C 3.142055 1.447515 2.337410 0.000000 10 H 3.852541 2.223439 2.878674 1.077893 0.000000 11 H 2.672922 3.648494 4.296588 2.414653 2.441532 12 H 4.306067 2.723363 2.609241 3.644602 4.593605 13 C 3.341222 3.488431 3.700399 3.085781 3.559075 14 H 4.159445 4.368270 4.468769 3.863184 4.093426 15 H 3.232206 4.136247 4.384220 3.850532 4.481636 16 C 4.034600 2.570938 2.432251 2.819542 3.419430 17 H 4.292948 2.109068 1.933218 2.229678 2.568046 18 H 5.078865 3.300074 2.813830 3.779518 4.282426 19 C 3.709452 2.285484 3.250856 2.303665 2.922639 20 H 3.668113 3.102657 4.042004 3.176429 3.901005 21 O 4.245317 1.390687 2.060946 2.331114 3.096444 22 O 2.613128 2.274650 3.350530 1.444256 2.070917 23 H 4.608292 2.849028 3.678792 2.798975 3.053412 11 12 13 14 15 11 H 0.000000 12 H 4.784156 0.000000 13 C 2.271964 3.320946 0.000000 14 H 2.577997 4.271152 1.091210 0.000000 15 H 2.975334 3.281171 1.121522 1.723843 0.000000 16 C 3.227800 2.243639 1.527693 2.271318 2.152441 17 H 2.986459 2.948778 2.060937 2.610585 2.999184 18 H 4.191027 2.509324 2.287680 2.686498 2.751170 19 C 4.352807 4.236858 5.025489 5.965834 5.478104 20 H 4.944999 4.454255 5.536017 6.539217 5.792348 21 O 4.628777 3.181015 4.658955 5.622337 5.126010 22 O 2.982951 4.193136 4.011390 4.876395 4.511789 23 H 4.890725 5.137528 5.789876 6.646012 6.368018 16 17 18 19 20 16 C 0.000000 17 H 1.124740 0.000000 18 H 1.089705 1.733716 0.000000 19 C 4.566536 4.206643 5.451448 0.000000 20 H 5.155812 4.992398 6.049796 1.094988 0.000000 21 O 3.791368 3.486474 4.485672 1.468669 2.093944 22 O 3.938962 3.584602 4.958298 1.435942 2.056365 23 H 5.294140 4.739996 6.129643 1.098862 1.863511 21 22 23 21 O 0.000000 22 O 2.309667 0.000000 23 H 2.073199 2.100668 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576380 -0.129420 1.486763 2 6 0 -0.841998 1.109424 0.823589 3 6 0 -1.257223 -1.165007 -0.515308 4 6 0 -0.743261 -1.330656 0.816872 5 1 0 -0.114731 -0.098994 2.470206 6 1 0 -0.393169 -2.280454 1.191913 7 6 0 0.799947 1.039765 -0.562657 8 1 0 0.464634 2.027510 -0.857284 9 6 0 0.556886 -0.299732 -1.054561 10 1 0 0.653141 -0.564677 -2.094942 11 1 0 -1.242721 -1.888975 -1.311987 12 1 0 -0.782369 2.001120 1.434534 13 6 0 -2.458362 -0.196466 -0.406754 14 1 0 -3.305755 -0.361428 -1.074177 15 1 0 -2.917193 -0.348540 0.605254 16 6 0 -1.762941 1.163757 -0.401554 17 1 0 -1.157130 1.096054 -1.346779 18 1 0 -2.330520 2.083834 -0.538559 19 6 0 2.538856 -0.277218 0.119390 20 1 0 2.847313 -0.562736 1.130495 21 8 0 1.985191 1.082374 0.163560 22 8 0 1.442230 -1.121657 -0.263056 23 1 0 3.325977 -0.275133 -0.647380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1318989 1.0704459 0.9567363 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5320371506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998704 -0.048133 0.003219 0.016199 Ang= -5.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.581068362109E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0016 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 -0.002266261 0.001270024 0.003026026 2 6 0.019336457 -0.003731309 -0.014354358 3 6 0.016389608 0.013507066 0.001945730 4 6 0.000710666 0.001806212 -0.001096321 5 1 -0.001140340 -0.000089220 0.000486754 6 1 0.001170374 0.000344508 -0.000526558 7 6 -0.027740236 0.010548419 0.022399807 8 1 0.010368642 -0.004380827 -0.003417620 9 6 -0.008577021 -0.010129664 0.001090490 10 1 -0.008451710 -0.003053360 -0.000656204 11 1 -0.002024456 -0.002395315 0.005292287 12 1 0.004501198 0.001650729 -0.006297927 13 6 0.003283277 0.000622220 0.001392367 14 1 0.007160858 -0.000384278 -0.008640306 15 1 -0.005080792 -0.003793272 -0.002753617 16 6 0.003966115 -0.008358302 0.002970710 17 1 -0.010556451 0.010662727 -0.010548337 18 1 -0.007748391 -0.000363625 0.009417535 19 6 -0.001221621 0.002763986 0.004222916 20 1 -0.000813410 0.000374311 -0.000026186 21 8 0.001541528 -0.002519926 0.002729690 22 8 0.006866876 -0.003848708 -0.007507569 23 1 0.000325092 -0.000502398 0.000850691 ------------------------------------------------------------------- Cartesian Forces: Max 0.027740236 RMS 0.007501566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014657781 RMS 0.002484888 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00499 0.00695 0.00866 0.00930 Eigenvalues --- 0.01058 0.01224 0.01352 0.01561 0.01608 Eigenvalues --- 0.01829 0.01926 0.02212 0.02327 0.02665 Eigenvalues --- 0.02691 0.03043 0.03556 0.03850 0.04062 Eigenvalues --- 0.04522 0.04823 0.05013 0.05072 0.05368 Eigenvalues --- 0.05739 0.06259 0.06494 0.07150 0.07446 Eigenvalues --- 0.08051 0.08519 0.08880 0.10033 0.10307 Eigenvalues --- 0.10378 0.11572 0.18131 0.19237 0.20294 Eigenvalues --- 0.21730 0.23009 0.23595 0.24588 0.25106 Eigenvalues --- 0.25144 0.26083 0.26341 0.26733 0.27329 Eigenvalues --- 0.27713 0.28746 0.29843 0.30778 0.31615 Eigenvalues --- 0.33803 0.34196 0.41821 0.54169 0.54907 Eigenvalues --- 0.608661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D66 D65 D45 D44 1 0.32159 -0.24979 -0.23503 0.19643 0.19317 D63 D47 D46 D67 D69 1 -0.19272 0.19116 0.18790 -0.18356 -0.18354 RFO step: Lambda0=1.083327475D-02 Lambda=-1.72472693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.06184303 RMS(Int)= 0.00432878 Iteration 2 RMS(Cart)= 0.00501232 RMS(Int)= 0.00091335 Iteration 3 RMS(Cart)= 0.00001403 RMS(Int)= 0.00091329 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091329 Iteration 1 RMS(Cart)= 0.00016342 RMS(Int)= 0.00007508 Iteration 2 RMS(Cart)= 0.00005611 RMS(Int)= 0.00008306 Iteration 3 RMS(Cart)= 0.00002044 RMS(Int)= 0.00008950 Iteration 4 RMS(Cart)= 0.00000828 RMS(Int)= 0.00009254 Iteration 5 RMS(Cart)= 0.00000384 RMS(Int)= 0.00009398 Iteration 6 RMS(Cart)= 0.00000198 RMS(Int)= 0.00009470 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00009507 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00009528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00100 0.00000 -0.00249 -0.00254 2.69989 R2 2.61819 -0.00108 0.00000 -0.00329 -0.00282 2.61537 R3 2.05382 -0.00003 0.00000 0.00032 0.00032 2.05414 R4 4.06292 -0.01466 0.00000 0.00000 -0.00001 4.06291 R5 4.38135 -0.00678 0.00000 -0.02755 -0.02617 4.35519 R6 2.04574 0.00010 0.00000 -0.00082 -0.00082 2.04491 R7 2.89817 0.00216 0.00000 0.00750 0.00634 2.90451 R8 2.71641 -0.00093 0.00000 -0.00733 -0.00683 2.70958 R9 3.93249 -0.01155 0.00000 0.00000 0.00001 3.93250 R10 4.81978 -0.00570 0.00000 -0.00594 -0.00494 4.81483 R11 2.03445 -0.00018 0.00000 -0.00055 -0.00055 2.03391 R12 2.92303 -0.00031 0.00000 -0.00476 -0.00448 2.91856 R13 2.03997 -0.00007 0.00000 -0.00100 -0.00100 2.03898 R14 2.04831 0.00242 0.00000 0.00381 0.00560 2.05391 R15 2.73541 0.00560 0.00000 0.00676 0.00601 2.74141 R16 2.62802 0.00235 0.00000 -0.00300 -0.00336 2.62466 R17 3.65325 0.00082 0.00000 -0.23583 -0.23592 3.41734 R18 2.03692 0.00241 0.00000 0.00662 0.00739 2.04431 R19 2.72925 0.00071 0.00000 0.00209 0.00203 2.73127 R20 2.06209 -0.00041 0.00000 -0.00089 -0.00089 2.06119 R21 2.11937 -0.00075 0.00000 0.00128 0.00128 2.12065 R22 2.88692 -0.00252 0.00000 -0.01183 -0.01239 2.87453 R23 2.12545 -0.00135 0.00000 -0.00007 0.00012 2.12557 R24 2.05924 0.00008 0.00000 -0.00137 -0.00137 2.05788 R25 2.06923 -0.00014 0.00000 0.00044 0.00044 2.06967 R26 2.77538 0.00032 0.00000 -0.00177 -0.00121 2.77417 R27 2.71354 0.00052 0.00000 -0.00282 -0.00219 2.71134 R28 2.07655 -0.00019 0.00000 -0.00040 -0.00040 2.07614 A1 2.09959 0.00045 0.00000 0.01029 0.00896 2.10854 A2 2.06493 -0.00010 0.00000 -0.00363 -0.00298 2.06195 A3 2.10941 -0.00032 0.00000 -0.00580 -0.00526 2.10414 A4 1.70024 -0.00076 0.00000 0.01688 0.01773 1.71797 A5 2.18286 0.00080 0.00000 0.02440 0.02320 2.20605 A6 2.02819 0.00046 0.00000 -0.00281 -0.00304 2.02515 A7 2.10910 -0.00031 0.00000 0.00172 0.00133 2.11042 A8 1.92676 -0.00095 0.00000 -0.01101 -0.01104 1.91572 A9 1.51544 0.00206 0.00000 0.00597 0.00435 1.51979 A10 1.62276 -0.00189 0.00000 0.01948 0.02008 1.64283 A11 1.31320 0.00139 0.00000 -0.03668 -0.03695 1.27625 A12 2.04286 -0.00035 0.00000 -0.00453 -0.00363 2.03923 A13 1.54717 -0.00060 0.00000 -0.01975 -0.01907 1.52810 A14 1.91059 0.00041 0.00000 -0.03960 -0.04081 1.86978 A15 2.21868 -0.00111 0.00000 0.00599 0.00596 2.22464 A16 1.85956 0.00186 0.00000 0.01846 0.01844 1.87799 A17 1.64698 0.00092 0.00000 0.00605 0.00576 1.65274 A18 2.02058 -0.00099 0.00000 0.00439 0.00368 2.02426 A19 1.25548 0.00052 0.00000 -0.01406 -0.01223 1.24325 A20 2.06885 -0.00207 0.00000 0.04127 0.04089 2.10973 A21 2.07540 -0.00057 0.00000 -0.01828 -0.01805 2.05735 A22 1.97278 -0.00014 0.00000 -0.00254 -0.00308 1.96971 A23 2.16012 -0.00004 0.00000 -0.00126 -0.00116 2.15896 A24 2.14042 0.00014 0.00000 0.00422 0.00453 2.14496 A25 1.69195 0.00103 0.00000 -0.00083 -0.00322 1.68872 A26 1.88934 -0.00172 0.00000 -0.01120 -0.00922 1.88012 A27 2.34473 -0.00060 0.00000 0.00181 0.00295 2.34768 A28 1.95808 0.00096 0.00000 0.00438 0.00352 1.96160 A29 1.92722 -0.00128 0.00000 0.00327 0.00279 1.93001 A30 1.07015 0.00126 0.00000 0.02698 0.02614 1.09629 A31 1.45984 -0.00014 0.00000 0.10386 0.10284 1.56268 A32 2.02984 -0.00051 0.00000 -0.01410 -0.01672 2.01313 A33 1.72718 -0.00007 0.00000 0.03999 0.04173 1.76891 A34 2.14178 -0.00147 0.00000 0.01592 0.01764 2.15942 A35 1.81055 -0.00055 0.00000 -0.01393 -0.01442 1.79613 A36 1.91170 0.00078 0.00000 -0.01640 -0.01668 1.89502 A37 2.05493 -0.00032 0.00000 -0.01305 -0.01202 2.04291 A38 1.87142 -0.00149 0.00000 -0.02205 -0.02128 1.85013 A39 1.77651 0.00236 0.00000 0.04428 0.04165 1.81816 A40 1.78617 0.00113 0.00000 0.01610 0.01532 1.80149 A41 2.08310 -0.00158 0.00000 -0.01626 -0.01512 2.06797 A42 1.87957 -0.00034 0.00000 -0.01428 -0.01345 1.86612 A43 1.81783 0.00070 0.00000 0.01562 0.01483 1.83266 A44 1.92386 -0.00042 0.00000 -0.01491 -0.01533 1.90853 A45 2.02987 0.00007 0.00000 -0.00396 -0.00393 2.02594 A46 1.76067 0.00002 0.00000 -0.01047 -0.01111 1.74955 A47 2.11093 -0.00074 0.00000 -0.00138 -0.00049 2.11044 A48 1.79847 0.00031 0.00000 0.01093 0.01172 1.81018 A49 1.78243 -0.00043 0.00000 0.05659 0.05752 1.83994 A50 1.89632 0.00042 0.00000 0.00140 0.00124 1.89757 A51 1.88360 0.00065 0.00000 -0.00167 -0.00192 1.88168 A52 2.02979 0.00004 0.00000 0.00053 0.00051 2.03030 A53 1.83849 0.00028 0.00000 0.00435 0.00335 1.84184 A54 1.86426 -0.00027 0.00000 -0.00349 -0.00288 1.86137 A55 1.94154 -0.00107 0.00000 -0.00059 0.00009 1.94163 A56 1.85170 0.00126 0.00000 0.00697 0.00462 1.85632 A57 1.85401 0.00204 0.00000 0.01454 0.01357 1.86759 D1 -1.19658 -0.00053 0.00000 0.01667 0.01807 -1.17851 D2 -1.24051 -0.00080 0.00000 0.06775 0.06959 -1.17091 D3 3.04256 0.00088 0.00000 0.02036 0.02138 3.06394 D4 0.38696 0.00139 0.00000 0.03402 0.03404 0.42100 D5 1.80044 -0.00034 0.00000 0.02276 0.02327 1.82370 D6 1.75651 -0.00062 0.00000 0.07384 0.07479 1.83130 D7 -0.24360 0.00107 0.00000 0.02645 0.02658 -0.21703 D8 -2.89920 0.00158 0.00000 0.04011 0.03924 -2.85997 D9 -0.05498 0.00004 0.00000 0.00914 0.00906 -0.04591 D10 2.93937 -0.00019 0.00000 0.01265 0.01164 2.95101 D11 -3.04827 -0.00017 0.00000 0.00266 0.00351 -3.04476 D12 -0.05392 -0.00041 0.00000 0.00617 0.00608 -0.04784 D13 0.87832 0.00059 0.00000 -0.09240 -0.09228 0.78604 D14 -1.11522 0.00204 0.00000 -0.09247 -0.09144 -1.20666 D15 3.00010 0.00036 0.00000 -0.09106 -0.09088 2.90921 D16 1.00656 0.00181 0.00000 -0.09113 -0.09004 0.91651 D17 -1.22834 0.00067 0.00000 -0.09506 -0.09456 -1.32289 D18 3.06130 0.00212 0.00000 -0.09513 -0.09371 2.96759 D19 1.75516 0.00210 0.00000 -0.00158 -0.00222 1.75294 D20 -2.34243 0.00147 0.00000 0.02575 0.02631 -2.31612 D21 -0.29681 0.00152 0.00000 0.01863 0.01954 -0.27728 D22 0.23020 -0.00337 0.00000 -0.08086 -0.08068 0.14952 D23 -1.64567 -0.00356 0.00000 -0.07062 -0.06903 -1.71470 D24 2.59942 -0.00369 0.00000 -0.07114 -0.07035 2.52907 D25 1.91876 -0.00303 0.00000 -0.05762 -0.05739 1.86137 D26 0.04289 -0.00322 0.00000 -0.04738 -0.04574 -0.00285 D27 -1.99521 -0.00335 0.00000 -0.04791 -0.04707 -2.04227 D28 2.36517 -0.00172 0.00000 -0.07209 -0.07310 2.29207 D29 0.48930 -0.00190 0.00000 -0.06185 -0.06145 0.42785 D30 -1.54880 -0.00203 0.00000 -0.06238 -0.06277 -1.61157 D31 -2.42150 -0.00307 0.00000 -0.06757 -0.06810 -2.48959 D32 1.98582 -0.00326 0.00000 -0.05733 -0.05644 1.92938 D33 -0.05228 -0.00339 0.00000 -0.05785 -0.05777 -0.11005 D34 1.20281 -0.00025 0.00000 0.00349 0.00235 1.20516 D35 -1.79344 0.00000 0.00000 0.00054 0.00034 -1.79310 D36 1.42595 -0.00026 0.00000 0.04106 0.03882 1.46477 D37 -1.57030 -0.00001 0.00000 0.03811 0.03681 -1.53348 D38 2.85127 0.00042 0.00000 -0.00367 -0.00478 2.84649 D39 -0.14497 0.00067 0.00000 -0.00662 -0.00679 -0.15176 D40 -0.83102 0.00076 0.00000 0.00295 0.00257 -0.82845 D41 2.45592 0.00101 0.00000 0.00000 0.00056 2.45648 D42 -1.27894 0.00074 0.00000 -0.09787 -0.09766 -1.37660 D43 0.64525 -0.00012 0.00000 -0.09571 -0.09643 0.54881 D44 2.78542 0.00188 0.00000 -0.10251 -0.10234 2.68308 D45 -1.57358 0.00101 0.00000 -0.10035 -0.10111 -1.67468 D46 0.60168 0.00239 0.00000 -0.08652 -0.08612 0.51557 D47 2.52587 0.00153 0.00000 -0.08436 -0.08489 2.44099 D48 -2.52978 -0.00247 0.00000 -0.03827 -0.03878 -2.56856 D49 -0.53013 -0.00229 0.00000 -0.04128 -0.04128 -0.57141 D50 1.44098 -0.00220 0.00000 -0.04614 -0.04667 1.39430 D51 2.06630 -0.00238 0.00000 -0.02642 -0.02744 2.03885 D52 -2.21724 -0.00221 0.00000 -0.02942 -0.02994 -2.24718 D53 -0.24613 -0.00211 0.00000 -0.03429 -0.03534 -0.28147 D54 1.59148 -0.00311 0.00000 -0.03048 -0.02971 1.56176 D55 -2.69206 -0.00293 0.00000 -0.03349 -0.03221 -2.72427 D56 -0.72095 -0.00284 0.00000 -0.03836 -0.03761 -0.75856 D57 0.12380 -0.00244 0.00000 -0.02465 -0.02487 0.09893 D58 2.12345 -0.00227 0.00000 -0.02765 -0.02737 2.09608 D59 -2.18863 -0.00217 0.00000 -0.03252 -0.03277 -2.22139 D60 0.57783 0.00316 0.00000 -0.00380 -0.00477 0.57305 D61 -2.95208 -0.00029 0.00000 0.03038 0.03018 -2.92190 D62 0.19573 -0.00079 0.00000 0.10525 0.10485 0.30057 D63 2.43120 0.00035 0.00000 0.09620 0.09497 2.52617 D64 -1.67942 -0.00017 0.00000 0.07180 0.07077 -1.60865 D65 -1.36655 -0.00563 0.00000 0.12736 0.12861 -1.23794 D66 0.86892 -0.00449 0.00000 0.11831 0.11874 0.98766 D67 3.04149 -0.00501 0.00000 0.09391 0.09454 3.13603 D68 2.15846 -0.00258 0.00000 0.09343 0.09399 2.25246 D69 -1.88925 -0.00144 0.00000 0.08438 0.08412 -1.80513 D70 0.28332 -0.00196 0.00000 0.05998 0.05992 0.34324 D71 1.84885 -0.00024 0.00000 -0.09718 -0.09890 1.74996 D72 -2.83196 0.00252 0.00000 -0.11774 -0.11841 -2.95037 D73 0.01651 -0.00006 0.00000 -0.09236 -0.09204 -0.07552 D74 0.40547 -0.00142 0.00000 -0.02395 -0.02504 0.38042 D75 1.58758 -0.00619 0.00000 -0.06433 -0.06490 1.52268 D76 -2.57012 0.00351 0.00000 0.00013 0.00242 -2.56769 D77 -0.47535 0.00276 0.00000 -0.00466 -0.00495 -0.48030 D78 1.83922 0.00105 0.00000 -0.00543 -0.00373 1.83549 D79 -1.03772 0.00419 0.00000 0.08214 0.08261 -0.95511 D80 0.95728 0.00397 0.00000 0.06729 0.06668 1.02396 D81 2.92136 0.00402 0.00000 0.07272 0.07303 2.99439 D82 2.95005 0.00366 0.00000 0.07142 0.07208 3.02214 D83 -1.33814 0.00343 0.00000 0.05657 0.05616 -1.28198 D84 0.62594 0.00349 0.00000 0.06200 0.06250 0.68845 D85 0.92728 0.00344 0.00000 0.07170 0.07180 0.99908 D86 2.92227 0.00321 0.00000 0.05685 0.05588 2.97815 D87 -1.39683 0.00327 0.00000 0.06228 0.06222 -1.33461 D88 -0.59139 0.00340 0.00000 0.03720 0.03878 -0.55261 D89 -2.50506 0.00275 0.00000 0.02956 0.03231 -2.47274 D90 1.58607 0.00344 0.00000 0.03111 0.03291 1.61898 D91 -2.32849 0.00090 0.00000 0.08616 0.08598 -2.24251 D92 -0.31391 0.00199 0.00000 0.08708 0.08604 -0.22787 D93 1.75225 0.00077 0.00000 0.08688 0.08642 1.83867 D94 2.51709 -0.00168 0.00000 -0.04452 -0.04447 2.47263 D95 0.49377 -0.00260 0.00000 -0.04750 -0.04665 0.44711 D96 -1.51978 -0.00191 0.00000 -0.04553 -0.04518 -1.56496 Item Value Threshold Converged? Maximum Force 0.004162 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.307617 0.001800 NO RMS Displacement 0.062093 0.001200 NO Predicted change in Energy=-2.314185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666069 0.393639 1.408378 2 6 0 -1.045906 1.192885 0.286696 3 6 0 -1.053076 -1.470132 0.033788 4 6 0 -0.625724 -0.986556 1.314195 5 1 0 -0.284197 0.898683 2.291941 6 1 0 -0.188201 -1.625345 2.065675 7 6 0 0.647545 0.790207 -0.975272 8 1 0 0.133930 1.441814 -1.677357 9 6 0 0.684574 -0.643767 -0.758802 10 1 0 0.962296 -1.359317 -1.521136 11 1 0 -0.885715 -2.446827 -0.386296 12 1 0 -1.123474 2.257162 0.466379 13 6 0 -2.370113 -0.746611 -0.322872 14 1 0 -3.101711 -1.307094 -0.906250 15 1 0 -2.899422 -0.569721 0.650713 16 6 0 -1.920950 0.613089 -0.836025 17 1 0 -1.265564 0.296661 -1.693650 18 1 0 -2.630603 1.300866 -1.293451 19 6 0 2.492059 0.341244 0.301032 20 1 0 2.680918 0.667989 1.329178 21 8 0 1.756351 1.399321 -0.402040 22 8 0 1.597063 -0.778929 0.353882 23 1 0 3.377497 0.114994 -0.308753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428721 0.000000 3 C 2.347959 2.675009 0.000000 4 C 1.383992 2.445868 1.433847 0.000000 5 H 1.087004 2.165124 3.361802 2.150988 0.000000 6 H 2.176394 3.441343 2.213744 1.078981 2.535967 7 C 2.750389 2.149997 3.003240 3.165401 3.399204 8 H 3.355657 2.304665 3.580005 3.927269 4.028045 9 C 2.756286 2.731467 2.080987 2.476227 3.553125 10 H 3.782391 3.716835 2.547901 3.271065 4.603462 11 H 3.367098 3.704873 1.076297 2.256471 4.327495 12 H 2.137592 1.082122 3.752973 3.389432 2.425392 13 C 2.683498 2.426261 1.544433 2.404258 3.727637 14 H 3.765946 3.449543 2.259902 3.341203 4.799194 15 H 2.547545 2.583565 2.144837 2.404925 3.418953 16 C 2.580743 1.536999 2.418592 2.976562 3.541849 17 H 3.160914 2.184773 2.480070 3.332142 4.148547 18 H 3.461551 2.240488 3.453778 4.006452 4.303766 19 C 3.347048 3.639051 3.990049 3.536965 3.461511 20 H 3.359146 3.905317 4.493585 3.697515 3.126026 21 O 3.187025 2.893029 4.039380 3.783141 3.416432 22 O 2.758377 3.298158 2.757438 2.430245 3.179559 23 H 4.401887 4.591612 4.718045 4.457932 4.559143 6 7 8 9 10 6 H 0.000000 7 C 3.972496 0.000000 8 H 4.849899 1.086883 0.000000 9 C 3.114948 1.450693 2.344483 0.000000 10 H 3.776192 2.239975 2.925223 1.081802 0.000000 11 H 2.678343 3.629899 4.222327 2.419834 2.426043 12 H 4.301900 2.714189 2.615618 3.631182 4.623804 13 C 3.352322 3.448723 3.590831 3.087349 3.593911 14 H 4.173986 4.296551 4.315145 3.846777 4.110592 15 H 3.235301 4.132095 4.320580 3.851914 4.500362 16 C 4.053747 2.578357 2.370055 2.893856 3.559897 17 H 4.357446 2.102294 1.808377 2.358258 2.781256 18 H 5.080528 3.332907 2.794619 3.880444 4.476309 19 C 3.763673 2.287521 3.268952 2.315275 2.924445 20 H 3.746151 3.075717 4.015620 3.172657 3.897168 21 O 4.361136 1.388908 2.064095 2.334565 3.081068 22 O 2.614158 2.265044 3.346400 1.445328 2.062880 23 H 4.623948 2.890121 3.762214 2.833743 3.078419 11 12 13 14 15 11 H 0.000000 12 H 4.786553 0.000000 13 C 2.257918 3.346592 0.000000 14 H 2.545580 4.301331 1.090737 0.000000 15 H 2.941756 3.343537 1.122197 1.734582 0.000000 16 C 3.261449 2.243925 1.521137 2.255267 2.137016 17 H 3.062708 2.920527 2.046332 2.561925 2.985992 18 H 4.232348 2.506580 2.280799 2.678306 2.711297 19 C 4.433410 4.095138 5.021295 5.955234 5.479070 20 H 5.036447 4.212278 5.499388 6.506680 5.756078 21 O 4.666221 3.127848 4.651773 5.583876 5.163491 22 O 3.081224 4.078213 4.024615 4.893401 4.511126 23 H 4.974326 5.044646 5.811849 6.660291 6.386637 16 17 18 19 20 16 C 0.000000 17 H 1.124801 0.000000 18 H 1.088983 1.741241 0.000000 19 C 4.565244 4.254465 5.450222 0.000000 20 H 5.086089 4.984986 5.957430 1.095223 0.000000 21 O 3.785373 3.466423 4.477686 1.468027 2.094466 22 O 3.966108 3.680206 4.991234 1.434781 2.054145 23 H 5.347865 4.848604 6.202677 1.098648 1.863825 21 22 23 21 O 0.000000 22 O 2.311182 0.000000 23 H 2.070341 2.099554 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547892 -0.232944 1.463849 2 6 0 -0.782757 1.052643 0.886486 3 6 0 -1.297316 -1.129492 -0.572687 4 6 0 -0.770880 -1.388539 0.735624 5 1 0 -0.066767 -0.277506 2.437558 6 1 0 -0.453387 -2.368703 1.056055 7 6 0 0.788597 1.031145 -0.580782 8 1 0 0.399412 2.011185 -0.844166 9 6 0 0.555862 -0.318061 -1.060353 10 1 0 0.683900 -0.619484 -2.091394 11 1 0 -1.323033 -1.801659 -1.412892 12 1 0 -0.655147 1.900341 1.546875 13 6 0 -2.457580 -0.121930 -0.418154 14 1 0 -3.289003 -0.211617 -1.118438 15 1 0 -2.932166 -0.346288 0.573692 16 6 0 -1.765096 1.225670 -0.282889 17 1 0 -1.191781 1.253907 -1.250200 18 1 0 -2.336991 2.152322 -0.294551 19 6 0 2.529709 -0.260957 0.148433 20 1 0 2.789273 -0.497351 1.185862 21 8 0 1.999462 1.106933 0.095330 22 8 0 1.439398 -1.110782 -0.235775 23 1 0 3.348927 -0.309566 -0.582009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1271292 1.0731211 0.9528788 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4584833735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.019300 -0.003326 0.004272 Ang= -2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.568546593220E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0015 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 -0.002988162 0.002903165 0.005553201 2 6 0.014925534 -0.004491353 -0.016164454 3 6 0.019416470 0.013973230 -0.003132546 4 6 -0.001970449 0.001657858 0.000613145 5 1 -0.000803916 0.000109809 0.000616087 6 1 0.001410950 -0.000017832 -0.000447824 7 6 -0.027216683 0.008177693 0.022791358 8 1 0.012772567 -0.005125455 -0.004394504 9 6 -0.009162315 -0.006010339 -0.002805581 10 1 -0.009755460 -0.000868582 -0.000283939 11 1 -0.001343770 -0.003108618 0.005616877 12 1 0.004095657 0.001866144 -0.006410081 13 6 0.000383724 -0.001267034 0.007758551 14 1 0.006095811 -0.000486665 -0.007922088 15 1 -0.006233349 -0.004019872 -0.002589821 16 6 0.011286659 -0.008067698 0.001375287 17 1 -0.008912400 0.011300757 -0.010287775 18 1 -0.007283591 -0.000874743 0.009316077 19 6 -0.001203632 0.003183509 0.002083520 20 1 -0.000607105 0.000308419 0.000018481 21 8 0.000167257 -0.001901584 0.004082424 22 8 0.006724882 -0.006731015 -0.006171773 23 1 0.000201321 -0.000509795 0.000785380 ------------------------------------------------------------------- Cartesian Forces: Max 0.027216683 RMS 0.007658320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013364877 RMS 0.002325765 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00333 0.00446 0.00698 0.00859 0.00947 Eigenvalues --- 0.01058 0.01236 0.01348 0.01566 0.01606 Eigenvalues --- 0.01823 0.01931 0.02201 0.02325 0.02691 Eigenvalues --- 0.02713 0.03059 0.03598 0.03987 0.04080 Eigenvalues --- 0.04531 0.04812 0.05045 0.05062 0.05457 Eigenvalues --- 0.05744 0.06288 0.06525 0.07162 0.07466 Eigenvalues --- 0.08097 0.08518 0.08887 0.10032 0.10311 Eigenvalues --- 0.10376 0.11654 0.18204 0.19325 0.20378 Eigenvalues --- 0.21686 0.22977 0.23676 0.24572 0.25107 Eigenvalues --- 0.25147 0.26102 0.26425 0.26743 0.27427 Eigenvalues --- 0.27741 0.28928 0.29941 0.30840 0.31858 Eigenvalues --- 0.33779 0.34356 0.41822 0.54169 0.54925 Eigenvalues --- 0.608651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D33 D32 D84 D87 1 0.25853 0.22934 0.21392 -0.21016 -0.20429 D24 D23 D83 D86 D81 1 0.19810 0.18268 -0.17061 -0.16474 -0.15879 RFO step: Lambda0=1.737103874D-02 Lambda=-1.29766681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.04170728 RMS(Int)= 0.00345814 Iteration 2 RMS(Cart)= 0.00253984 RMS(Int)= 0.00047871 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00047866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047866 Iteration 1 RMS(Cart)= 0.00007571 RMS(Int)= 0.00003955 Iteration 2 RMS(Cart)= 0.00002814 RMS(Int)= 0.00004386 Iteration 3 RMS(Cart)= 0.00001181 RMS(Int)= 0.00004813 Iteration 4 RMS(Cart)= 0.00000567 RMS(Int)= 0.00005064 Iteration 5 RMS(Cart)= 0.00000300 RMS(Int)= 0.00005207 Iteration 6 RMS(Cart)= 0.00000167 RMS(Int)= 0.00005288 Iteration 7 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69989 0.00201 0.00000 0.00471 0.00432 2.70421 R2 2.61537 0.00008 0.00000 -0.00282 -0.00257 2.61280 R3 2.05414 0.00027 0.00000 0.00017 0.00017 2.05431 R4 4.06291 -0.01336 0.00000 0.00000 0.00000 4.06290 R5 4.35519 -0.00599 0.00000 0.05421 0.05508 4.41026 R6 2.04491 0.00048 0.00000 -0.00004 -0.00004 2.04488 R7 2.90451 -0.00040 0.00000 0.00577 0.00461 2.90912 R8 2.70958 0.00075 0.00000 0.00299 0.00363 2.71321 R9 3.93250 -0.01136 0.00000 0.00000 0.00000 3.93250 R10 4.81483 -0.00604 0.00000 0.00073 0.00119 4.81603 R11 2.03391 0.00042 0.00000 -0.00084 -0.00084 2.03307 R12 2.91856 -0.00131 0.00000 0.00160 0.00182 2.92037 R13 2.03898 0.00027 0.00000 -0.00070 -0.00070 2.03827 R14 2.05391 -0.00003 0.00000 -0.00009 0.00111 2.05502 R15 2.74141 0.00210 0.00000 0.01381 0.01369 2.75510 R16 2.62466 0.00136 0.00000 0.00745 0.00740 2.63206 R17 3.41734 0.00005 0.00000 0.25119 0.25138 3.66871 R18 2.04431 0.00053 0.00000 0.00015 0.00027 2.04458 R19 2.73127 0.00072 0.00000 -0.00124 -0.00130 2.72998 R20 2.06119 0.00040 0.00000 -0.00333 -0.00333 2.05787 R21 2.12065 0.00006 0.00000 0.00340 0.00340 2.12405 R22 2.87453 0.00093 0.00000 -0.00623 -0.00647 2.86806 R23 2.12557 0.00005 0.00000 -0.00058 -0.00092 2.12465 R24 2.05788 0.00028 0.00000 -0.00367 -0.00367 2.05421 R25 2.06967 0.00000 0.00000 -0.00105 -0.00105 2.06862 R26 2.77417 0.00010 0.00000 -0.00144 -0.00131 2.77286 R27 2.71134 0.00093 0.00000 -0.00304 -0.00291 2.70843 R28 2.07614 -0.00017 0.00000 0.00076 0.00076 2.07690 A1 2.10854 -0.00073 0.00000 0.00342 0.00231 2.11085 A2 2.06195 0.00037 0.00000 -0.00439 -0.00382 2.05812 A3 2.10414 0.00029 0.00000 0.00035 0.00083 2.10497 A4 1.71797 0.00034 0.00000 -0.04001 -0.03964 1.67833 A5 2.20605 0.00124 0.00000 -0.04451 -0.04549 2.16056 A6 2.02515 0.00003 0.00000 -0.00075 -0.00054 2.02461 A7 2.11042 -0.00024 0.00000 0.00370 0.00411 2.11453 A8 1.91572 -0.00084 0.00000 0.03518 0.03500 1.95073 A9 1.51979 0.00085 0.00000 0.01568 0.01521 1.53500 A10 1.64283 -0.00196 0.00000 0.01132 0.01192 1.65475 A11 1.27625 0.00120 0.00000 0.04383 0.04381 1.32006 A12 2.03923 0.00003 0.00000 -0.00731 -0.00777 2.03146 A13 1.52810 0.00045 0.00000 -0.00346 -0.00320 1.52490 A14 1.86978 0.00151 0.00000 0.00941 0.00913 1.87891 A15 2.22464 -0.00081 0.00000 0.00255 0.00245 2.22709 A16 1.87799 0.00061 0.00000 -0.00197 -0.00182 1.87618 A17 1.65274 0.00046 0.00000 -0.00059 -0.00065 1.65209 A18 2.02426 -0.00011 0.00000 0.00468 0.00436 2.02862 A19 1.24325 0.00048 0.00000 0.00530 0.00572 1.24897 A20 2.10973 -0.00161 0.00000 -0.01507 -0.01538 2.09435 A21 2.05735 -0.00030 0.00000 -0.00047 -0.00047 2.05688 A22 1.96971 -0.00008 0.00000 -0.00352 -0.00355 1.96616 A23 2.15896 -0.00004 0.00000 0.00461 0.00456 2.16352 A24 2.14496 0.00002 0.00000 -0.00002 -0.00002 2.14493 A25 1.68872 0.00112 0.00000 0.00844 0.00723 1.69595 A26 1.88012 -0.00205 0.00000 0.00885 0.00959 1.88971 A27 2.34768 -0.00005 0.00000 0.00666 0.00681 2.35449 A28 1.96160 -0.00034 0.00000 -0.01146 -0.01240 1.94921 A29 1.93001 -0.00049 0.00000 -0.00986 -0.01016 1.91985 A30 1.09629 0.00128 0.00000 -0.03580 -0.03599 1.06029 A31 1.56268 -0.00172 0.00000 -0.08371 -0.08357 1.47911 A32 2.01313 0.00044 0.00000 0.00242 0.00142 2.01454 A33 1.76891 -0.00142 0.00000 -0.02200 -0.02150 1.74741 A34 2.15942 -0.00271 0.00000 -0.00064 -0.00005 2.15937 A35 1.79613 0.00046 0.00000 0.00483 0.00464 1.80076 A36 1.89502 0.00085 0.00000 0.01089 0.01069 1.90571 A37 2.04291 -0.00012 0.00000 0.01367 0.01400 2.05691 A38 1.85013 0.00037 0.00000 -0.01109 -0.01086 1.83928 A39 1.81816 -0.00019 0.00000 -0.00815 -0.00929 1.80887 A40 1.80149 -0.00001 0.00000 -0.00643 -0.00652 1.79496 A41 2.06797 -0.00083 0.00000 0.01230 0.01271 2.08069 A42 1.86612 0.00106 0.00000 -0.00427 -0.00419 1.86193 A43 1.83266 0.00087 0.00000 -0.01252 -0.01255 1.82011 A44 1.90853 0.00027 0.00000 0.00294 0.00215 1.91068 A45 2.02594 -0.00040 0.00000 0.01404 0.01356 2.03950 A46 1.74955 0.00091 0.00000 -0.02201 -0.02230 1.72725 A47 2.11044 -0.00144 0.00000 0.02656 0.02673 2.13717 A48 1.81018 0.00007 0.00000 -0.01567 -0.01483 1.79535 A49 1.83994 -0.00107 0.00000 -0.03830 -0.03789 1.80206 A50 1.89757 0.00054 0.00000 0.00134 0.00135 1.89892 A51 1.88168 0.00039 0.00000 0.00351 0.00333 1.88502 A52 2.03030 0.00003 0.00000 -0.00133 -0.00134 2.02896 A53 1.84184 0.00052 0.00000 -0.00526 -0.00588 1.83596 A54 1.86137 -0.00039 0.00000 0.00171 0.00198 1.86335 A55 1.94163 -0.00101 0.00000 -0.00047 -0.00002 1.94161 A56 1.85632 0.00056 0.00000 0.00442 0.00360 1.85992 A57 1.86759 0.00057 0.00000 -0.00348 -0.00383 1.86375 D1 -1.17851 0.00063 0.00000 -0.03864 -0.03826 -1.21677 D2 -1.17091 -0.00045 0.00000 -0.07987 -0.07838 -1.24929 D3 3.06394 0.00141 0.00000 -0.05517 -0.05497 3.00897 D4 0.42100 0.00179 0.00000 -0.04370 -0.04378 0.37723 D5 1.82370 0.00006 0.00000 -0.04364 -0.04363 1.78007 D6 1.83130 -0.00102 0.00000 -0.08487 -0.08375 1.74755 D7 -0.21703 0.00084 0.00000 -0.06017 -0.06035 -0.27738 D8 -2.85997 0.00123 0.00000 -0.04870 -0.04915 -2.90912 D9 -0.04591 -0.00050 0.00000 0.01471 0.01477 -0.03114 D10 2.95101 -0.00127 0.00000 0.02267 0.02236 2.97336 D11 -3.04476 0.00008 0.00000 0.02020 0.02066 -3.02410 D12 -0.04784 -0.00070 0.00000 0.02816 0.02824 -0.01960 D13 0.78604 0.00178 0.00000 0.06202 0.06209 0.84813 D14 -1.20666 0.00242 0.00000 0.06689 0.06751 -1.13915 D15 2.90921 0.00165 0.00000 0.05454 0.05411 2.96333 D16 0.91651 0.00229 0.00000 0.05941 0.05953 0.97605 D17 -1.32289 0.00189 0.00000 0.05721 0.05711 -1.26578 D18 2.96759 0.00253 0.00000 0.06208 0.06253 3.03012 D19 1.75294 0.00191 0.00000 0.01582 0.01465 1.76759 D20 -2.31612 0.00083 0.00000 -0.00281 -0.00296 -2.31908 D21 -0.27728 0.00137 0.00000 -0.01708 -0.01656 -0.29384 D22 0.14952 -0.00240 0.00000 0.05294 0.05306 0.20258 D23 -1.71470 -0.00392 0.00000 0.08224 0.08286 -1.63184 D24 2.52907 -0.00396 0.00000 0.09124 0.09168 2.62074 D25 1.86137 -0.00151 0.00000 0.01578 0.01604 1.87740 D26 -0.00285 -0.00302 0.00000 0.04508 0.04584 0.04299 D27 -2.04227 -0.00306 0.00000 0.05408 0.05466 -1.98762 D28 2.29207 -0.00034 0.00000 0.02379 0.02353 2.31559 D29 0.42785 -0.00185 0.00000 0.05309 0.05333 0.48118 D30 -1.61157 -0.00189 0.00000 0.06209 0.06215 -1.54943 D31 -2.48959 -0.00201 0.00000 0.06268 0.06231 -2.42728 D32 1.92938 -0.00352 0.00000 0.09198 0.09212 2.02150 D33 -0.11005 -0.00356 0.00000 0.10098 0.10093 -0.00911 D34 1.20516 -0.00069 0.00000 0.00295 0.00249 1.20764 D35 -1.79310 0.00009 0.00000 -0.00538 -0.00545 -1.79854 D36 1.46477 -0.00134 0.00000 -0.01436 -0.01510 1.44967 D37 -1.53348 -0.00056 0.00000 -0.02269 -0.02304 -1.55652 D38 2.84649 0.00022 0.00000 -0.00041 -0.00077 2.84572 D39 -0.15176 0.00100 0.00000 -0.00874 -0.00871 -0.16047 D40 -0.82845 -0.00079 0.00000 -0.00061 -0.00085 -0.82930 D41 2.45648 -0.00001 0.00000 -0.00894 -0.00878 2.44770 D42 -1.37660 0.00174 0.00000 0.05146 0.05143 -1.32518 D43 0.54881 0.00163 0.00000 0.04532 0.04502 0.59383 D44 2.68308 0.00252 0.00000 0.04915 0.04919 2.73227 D45 -1.67468 0.00241 0.00000 0.04301 0.04278 -1.63190 D46 0.51557 0.00264 0.00000 0.04808 0.04829 0.56386 D47 2.44099 0.00253 0.00000 0.04194 0.04188 2.48287 D48 -2.56856 -0.00169 0.00000 0.04026 0.04012 -2.52843 D49 -0.57141 -0.00151 0.00000 0.03204 0.03200 -0.53941 D50 1.39430 -0.00026 0.00000 0.01954 0.01945 1.41375 D51 2.03885 -0.00250 0.00000 0.04361 0.04323 2.08208 D52 -2.24718 -0.00232 0.00000 0.03539 0.03510 -2.21208 D53 -0.28147 -0.00107 0.00000 0.02289 0.02255 -0.25892 D54 1.56176 -0.00312 0.00000 0.04057 0.04086 1.60263 D55 -2.72427 -0.00294 0.00000 0.03236 0.03274 -2.69154 D56 -0.75856 -0.00169 0.00000 0.01985 0.02018 -0.73838 D57 0.09893 -0.00280 0.00000 0.04121 0.04115 0.14008 D58 2.09608 -0.00262 0.00000 0.03300 0.03302 2.12910 D59 -2.22139 -0.00138 0.00000 0.02049 0.02047 -2.20092 D60 0.57305 0.00323 0.00000 0.04558 0.04467 0.61772 D61 -2.92190 -0.00034 0.00000 -0.01458 -0.01521 -2.93711 D62 0.30057 -0.00136 0.00000 -0.06564 -0.06573 0.23484 D63 2.52617 0.00016 0.00000 -0.06279 -0.06304 2.46313 D64 -1.60865 -0.00014 0.00000 -0.04348 -0.04364 -1.65229 D65 -1.23794 -0.00675 0.00000 -0.11449 -0.11434 -1.35228 D66 0.98766 -0.00524 0.00000 -0.11164 -0.11165 0.87601 D67 3.13603 -0.00553 0.00000 -0.09233 -0.09225 3.04377 D68 2.25246 -0.00326 0.00000 -0.05479 -0.05477 2.19769 D69 -1.80513 -0.00174 0.00000 -0.05195 -0.05209 -1.85721 D70 0.34324 -0.00204 0.00000 -0.03264 -0.03269 0.31055 D71 1.74996 0.00052 0.00000 0.06792 0.06698 1.81693 D72 -2.95037 0.00301 0.00000 0.10003 0.09934 -2.85103 D73 -0.07552 0.00041 0.00000 0.05826 0.05857 -0.01696 D74 0.38042 -0.00196 0.00000 0.02599 0.02529 0.40571 D75 1.52268 -0.00524 0.00000 0.03800 0.03843 1.56111 D76 -2.56769 0.00273 0.00000 -0.00459 -0.00365 -2.57135 D77 -0.48030 0.00284 0.00000 -0.00852 -0.00853 -0.48882 D78 1.83549 0.00036 0.00000 0.00069 0.00137 1.83687 D79 -0.95511 0.00163 0.00000 -0.03733 -0.03716 -0.99227 D80 1.02396 0.00253 0.00000 -0.04621 -0.04651 0.97745 D81 2.99439 0.00264 0.00000 -0.06985 -0.06988 2.92450 D82 3.02214 0.00267 0.00000 -0.05899 -0.05872 2.96341 D83 -1.28198 0.00357 0.00000 -0.06788 -0.06807 -1.35005 D84 0.68845 0.00368 0.00000 -0.09151 -0.09144 0.59701 D85 0.99908 0.00238 0.00000 -0.05491 -0.05478 0.94430 D86 2.97815 0.00328 0.00000 -0.06380 -0.06413 2.91403 D87 -1.33461 0.00339 0.00000 -0.08743 -0.08750 -1.42211 D88 -0.55261 0.00332 0.00000 -0.03583 -0.03422 -0.58682 D89 -2.47274 0.00187 0.00000 -0.01323 -0.01137 -2.48411 D90 1.61898 0.00304 0.00000 -0.02687 -0.02577 1.59322 D91 -2.24251 0.00047 0.00000 -0.06196 -0.06214 -2.30465 D92 -0.22787 0.00144 0.00000 -0.05995 -0.06064 -0.28851 D93 1.83867 0.00035 0.00000 -0.06225 -0.06260 1.77606 D94 2.47263 -0.00157 0.00000 0.04178 0.04168 2.51431 D95 0.44711 -0.00263 0.00000 0.04120 0.04149 0.48860 D96 -1.56496 -0.00197 0.00000 0.04236 0.04246 -1.52251 Item Value Threshold Converged? Maximum Force 0.004301 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.199684 0.001800 NO RMS Displacement 0.042380 0.001200 NO Predicted change in Energy= 2.569823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670759 0.415841 1.392018 2 6 0 -1.089291 1.201985 0.271931 3 6 0 -1.044404 -1.460602 0.034977 4 6 0 -0.611452 -0.963099 1.310307 5 1 0 -0.271398 0.936622 2.258661 6 1 0 -0.165516 -1.592727 2.064034 7 6 0 0.651151 0.829993 -0.934288 8 1 0 0.198809 1.513340 -1.649144 9 6 0 0.679390 -0.618522 -0.771217 10 1 0 0.932625 -1.307637 -1.565951 11 1 0 -0.868807 -2.436222 -0.383104 12 1 0 -1.229142 2.258470 0.459619 13 6 0 -2.375326 -0.755628 -0.311291 14 1 0 -3.129172 -1.328023 -0.849761 15 1 0 -2.872363 -0.555107 0.676694 16 6 0 -1.935762 0.589885 -0.858861 17 1 0 -1.258799 0.231412 -1.681844 18 1 0 -2.616711 1.258393 -1.379497 19 6 0 2.503229 0.299545 0.309432 20 1 0 2.738832 0.564052 1.345204 21 8 0 1.751826 1.402197 -0.300996 22 8 0 1.593868 -0.808057 0.330960 23 1 0 3.360681 0.098143 -0.347930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431009 0.000000 3 C 2.345679 2.673487 0.000000 4 C 1.382632 2.448294 1.435766 0.000000 5 H 1.087094 2.164825 3.359910 2.150337 0.000000 6 H 2.177435 3.446072 2.215169 1.078607 2.539035 7 C 2.707520 2.149996 3.010184 3.138081 3.325266 8 H 3.348032 2.333811 3.636780 3.943048 3.978020 9 C 2.751798 2.744200 2.080988 2.473408 3.535906 10 H 3.780317 3.710008 2.548531 3.282643 4.595000 11 H 3.365197 3.703274 1.075854 2.259196 4.325725 12 H 2.139261 1.082102 3.747792 3.388763 2.429220 13 C 2.679393 2.413769 1.545394 2.404969 3.727583 14 H 3.756385 3.438059 2.268611 3.337361 4.791428 15 H 2.510276 2.535853 2.138494 2.383200 3.390117 16 C 2.587852 1.539438 2.407896 2.978397 3.550955 17 H 3.135033 2.188146 2.419989 3.286166 4.123090 18 H 3.489687 2.250202 3.444680 4.023821 4.340533 19 C 3.355551 3.704323 3.969779 3.506745 3.450205 20 H 3.413132 4.026587 4.486513 3.682093 3.167758 21 O 3.115785 2.905216 4.015893 3.711604 3.295761 22 O 2.784296 3.353072 2.733844 2.417973 3.199867 23 H 4.402370 4.626548 4.688398 4.433263 4.548556 6 7 8 9 10 6 H 0.000000 7 C 3.940362 0.000000 8 H 4.854696 1.087472 0.000000 9 C 3.114737 1.457938 2.355111 0.000000 10 H 3.803154 2.246705 2.916045 1.081947 0.000000 11 H 2.682272 3.644480 4.282721 2.419004 2.432692 12 H 4.305481 2.742084 2.653515 3.665315 4.636085 13 C 3.350546 3.473021 3.682965 3.092186 3.580701 14 H 4.164556 4.353736 4.448349 3.874881 4.124505 15 H 3.213780 4.114476 4.372653 3.836067 4.480367 16 C 4.054736 2.599127 2.456361 2.882177 3.511155 17 H 4.307476 2.136597 1.941399 2.303954 2.680381 18 H 5.098544 3.325757 2.839870 3.841497 4.383727 19 C 3.712348 2.293122 3.258784 2.310203 2.926926 20 H 3.688313 3.102454 4.039677 3.181041 3.903900 21 O 4.270731 1.392826 2.059544 2.335494 3.100710 22 O 2.591271 2.274373 3.354979 1.444641 2.070047 23 H 4.594636 2.867224 3.700456 2.807508 3.058635 11 12 13 14 15 11 H 0.000000 12 H 4.783321 0.000000 13 C 2.258130 3.315543 0.000000 14 H 2.560298 4.264683 1.088977 0.000000 15 H 2.945505 3.265503 1.123997 1.730149 0.000000 16 C 3.243773 2.240955 1.517713 2.258911 2.132172 17 H 2.992506 2.948849 2.024671 2.573420 2.963934 18 H 4.206917 2.511543 2.292512 2.689383 2.753555 19 C 4.397119 4.217883 5.029809 5.976341 5.455484 20 H 5.000376 4.404557 5.535353 6.544562 5.760636 21 O 4.648432 3.193417 4.657220 5.619554 5.115666 22 O 3.037364 4.170074 4.021160 4.896077 4.486728 23 H 4.930803 5.136693 5.799313 6.663631 6.350388 16 17 18 19 20 16 C 0.000000 17 H 1.124314 0.000000 18 H 1.087040 1.729170 0.000000 19 C 4.599332 4.257074 5.475917 0.000000 20 H 5.168211 5.025408 6.048797 1.094668 0.000000 21 O 3.816985 3.513025 4.501996 1.467334 2.094431 22 O 3.978467 3.642744 4.992480 1.433242 2.054828 23 H 5.343703 4.810061 6.175721 1.099050 1.862920 21 22 23 21 O 0.000000 22 O 2.304244 0.000000 23 H 2.071514 2.098504 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534343 -0.156519 1.464139 2 6 0 -0.833495 1.095613 0.839272 3 6 0 -1.269554 -1.163096 -0.522939 4 6 0 -0.723696 -1.349758 0.791831 5 1 0 -0.027419 -0.137362 2.425614 6 1 0 -0.378700 -2.305919 1.152563 7 6 0 0.782659 1.038414 -0.577504 8 1 0 0.441887 2.025936 -0.879614 9 6 0 0.556361 -0.319694 -1.056998 10 1 0 0.663166 -0.616967 -2.091808 11 1 0 -1.280916 -1.868426 -1.335246 12 1 0 -0.778221 1.968762 1.476062 13 6 0 -2.461672 -0.187792 -0.396928 14 1 0 -3.318436 -0.344411 -1.050608 15 1 0 -2.890610 -0.371756 0.625588 16 6 0 -1.802996 1.178855 -0.353627 17 1 0 -1.221157 1.123408 -1.314081 18 1 0 -2.366521 2.101735 -0.464935 19 6 0 2.540575 -0.255947 0.124471 20 1 0 2.844905 -0.513728 1.143898 21 8 0 1.982891 1.101276 0.126382 22 8 0 1.449230 -1.109948 -0.241357 23 1 0 3.332014 -0.272353 -0.637937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1390681 1.0709906 0.9523318 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5059084775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.016165 -0.000660 -0.006667 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.597382971473E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0016 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 -0.003957679 0.003629832 0.006006517 2 6 0.018088832 -0.004990641 -0.017542596 3 6 0.019624666 0.013071911 -0.003522055 4 6 -0.002128302 0.001260409 0.000414369 5 1 -0.001507185 0.000151866 0.000989873 6 1 0.001818963 0.000038329 -0.000552218 7 6 -0.027703618 0.005301230 0.021927743 8 1 0.010338285 -0.006713644 -0.001948071 9 6 -0.010941695 -0.003205817 -0.002567042 10 1 -0.008844753 -0.000124574 0.000348354 11 1 -0.001192526 -0.003366788 0.005834767 12 1 0.005403475 0.002266119 -0.006710848 13 6 -0.001580510 -0.001465717 0.010722796 14 1 0.006301471 -0.001319934 -0.008968023 15 1 -0.007764823 -0.004409106 -0.002719101 16 6 0.015858331 -0.007611492 0.001326809 17 1 -0.006709941 0.012700080 -0.012060900 18 1 -0.008805529 -0.000238221 0.010374344 19 6 -0.001589652 0.003380651 0.002209213 20 1 -0.000855729 0.000419608 0.000154446 21 8 -0.000320719 -0.001421605 0.002473348 22 8 0.006114404 -0.006937735 -0.007042711 23 1 0.000354234 -0.000414763 0.000850984 ------------------------------------------------------------------- Cartesian Forces: Max 0.027703618 RMS 0.008004176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014732630 RMS 0.002483576 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00356 0.00476 0.00719 0.00756 0.00884 Eigenvalues --- 0.01065 0.01192 0.01353 0.01560 0.01615 Eigenvalues --- 0.01828 0.01933 0.02222 0.02323 0.02672 Eigenvalues --- 0.02722 0.03244 0.03563 0.04059 0.04282 Eigenvalues --- 0.04529 0.04822 0.05021 0.05076 0.05686 Eigenvalues --- 0.05760 0.06271 0.06532 0.07145 0.07523 Eigenvalues --- 0.08241 0.08518 0.08882 0.10030 0.10309 Eigenvalues --- 0.10392 0.11859 0.18108 0.19390 0.20560 Eigenvalues --- 0.21726 0.23077 0.23616 0.24616 0.25107 Eigenvalues --- 0.25147 0.26105 0.26437 0.26739 0.27354 Eigenvalues --- 0.27734 0.29072 0.29967 0.30804 0.31674 Eigenvalues --- 0.33847 0.34253 0.41831 0.54256 0.54938 Eigenvalues --- 0.609521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D69 D63 D66 D47 D46 1 0.18989 0.18953 0.18752 -0.18172 -0.17450 D45 D33 D44 D71 D43 1 -0.17047 0.16903 -0.16326 -0.15954 -0.14355 RFO step: Lambda0=2.081589639D-02 Lambda=-8.97948628D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.08383430 RMS(Int)= 0.00580383 Iteration 2 RMS(Cart)= 0.00700633 RMS(Int)= 0.00168994 Iteration 3 RMS(Cart)= 0.00004328 RMS(Int)= 0.00168968 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00168968 Iteration 1 RMS(Cart)= 0.00023361 RMS(Int)= 0.00012737 Iteration 2 RMS(Cart)= 0.00008129 RMS(Int)= 0.00014119 Iteration 3 RMS(Cart)= 0.00003169 RMS(Int)= 0.00015400 Iteration 4 RMS(Cart)= 0.00001466 RMS(Int)= 0.00016106 Iteration 5 RMS(Cart)= 0.00000777 RMS(Int)= 0.00016487 Iteration 6 RMS(Cart)= 0.00000438 RMS(Int)= 0.00016697 Iteration 7 RMS(Cart)= 0.00000251 RMS(Int)= 0.00016814 Iteration 8 RMS(Cart)= 0.00000145 RMS(Int)= 0.00016881 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.00016918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70421 0.00184 0.00000 0.01728 0.01668 2.72089 R2 2.61280 0.00082 0.00000 -0.00455 -0.00558 2.60722 R3 2.05431 0.00031 0.00000 -0.00035 -0.00035 2.05396 R4 4.06290 -0.01473 0.00000 0.00000 0.00001 4.06292 R5 4.41026 -0.00700 0.00000 0.10211 0.10192 4.51219 R6 2.04488 0.00035 0.00000 -0.00176 -0.00176 2.04312 R7 2.90912 -0.00120 0.00000 -0.00256 -0.00173 2.90739 R8 2.71321 0.00096 0.00000 0.00689 0.00657 2.71978 R9 3.93250 -0.01112 0.00000 0.00000 -0.00001 3.93249 R10 4.81603 -0.00608 0.00000 0.05351 0.05540 4.87142 R11 2.03307 0.00059 0.00000 -0.00141 -0.00141 2.03166 R12 2.92037 -0.00086 0.00000 0.00369 0.00381 2.92418 R13 2.03827 0.00034 0.00000 -0.00026 -0.00026 2.03801 R14 2.05502 -0.00103 0.00000 -0.00809 -0.00754 2.04748 R15 2.75510 0.00001 0.00000 -0.00017 -0.00193 2.75317 R16 2.63206 0.00043 0.00000 -0.01051 -0.01152 2.62053 R17 3.66871 -0.00246 0.00000 -0.17239 -0.17227 3.49644 R18 2.04458 0.00026 0.00000 -0.00845 -0.00602 2.03857 R19 2.72998 0.00006 0.00000 0.00142 0.00161 2.73158 R20 2.05787 0.00077 0.00000 0.00092 0.00092 2.05879 R21 2.12405 0.00026 0.00000 -0.00244 -0.00244 2.12161 R22 2.86806 0.00322 0.00000 0.01532 0.01675 2.88482 R23 2.12465 0.00039 0.00000 0.01193 0.01270 2.13735 R24 2.05421 0.00040 0.00000 0.00044 0.00044 2.05465 R25 2.06862 0.00006 0.00000 0.00208 0.00208 2.07070 R26 2.77286 -0.00043 0.00000 -0.00102 -0.00006 2.77280 R27 2.70843 0.00103 0.00000 0.00156 0.00304 2.71147 R28 2.07690 -0.00016 0.00000 -0.00152 -0.00152 2.07538 A1 2.11085 -0.00106 0.00000 0.00156 0.00031 2.11116 A2 2.05812 0.00047 0.00000 -0.00269 -0.00220 2.05592 A3 2.10497 0.00047 0.00000 -0.00205 -0.00182 2.10315 A4 1.67833 0.00100 0.00000 0.05916 0.05953 1.73786 A5 2.16056 0.00165 0.00000 0.05095 0.04730 2.20786 A6 2.02461 -0.00017 0.00000 -0.02215 -0.02539 1.99922 A7 2.11453 -0.00006 0.00000 -0.02084 -0.02004 2.09449 A8 1.95073 -0.00124 0.00000 0.02426 0.02518 1.97591 A9 1.53500 0.00057 0.00000 -0.02032 -0.02174 1.51326 A10 1.65475 -0.00218 0.00000 0.06603 0.06682 1.72157 A11 1.32006 0.00096 0.00000 -0.05349 -0.05258 1.26748 A12 2.03146 0.00006 0.00000 0.01026 0.01089 2.04235 A13 1.52490 0.00037 0.00000 0.00234 0.00364 1.52854 A14 1.87891 0.00126 0.00000 -0.03652 -0.03752 1.84138 A15 2.22709 -0.00087 0.00000 0.02061 0.01970 2.24679 A16 1.87618 0.00072 0.00000 -0.02746 -0.02684 1.84933 A17 1.65209 0.00067 0.00000 -0.01634 -0.01708 1.63501 A18 2.02862 -0.00039 0.00000 0.02746 0.02638 2.05500 A19 1.24897 0.00077 0.00000 -0.02692 -0.02315 1.22583 A20 2.09435 -0.00175 0.00000 0.08695 0.08470 2.17905 A21 2.05688 -0.00031 0.00000 0.00371 0.00439 2.06127 A22 1.96616 0.00004 0.00000 -0.00628 -0.00736 1.95880 A23 2.16352 -0.00027 0.00000 0.00612 0.00634 2.16986 A24 2.14493 0.00008 0.00000 0.00164 0.00223 2.14717 A25 1.69595 0.00080 0.00000 -0.03904 -0.04244 1.65351 A26 1.88971 -0.00244 0.00000 0.00624 0.01023 1.89995 A27 2.35449 -0.00042 0.00000 -0.00238 -0.00116 2.35333 A28 1.94921 -0.00097 0.00000 -0.01732 -0.01739 1.93182 A29 1.91985 0.00041 0.00000 0.01079 0.00946 1.92930 A30 1.06029 0.00149 0.00000 -0.00104 -0.00277 1.05753 A31 1.47911 -0.00164 0.00000 0.03433 0.03183 1.51094 A32 2.01454 0.00136 0.00000 0.01469 0.00964 2.02419 A33 1.74741 -0.00195 0.00000 0.03427 0.03765 1.78507 A34 2.15937 -0.00302 0.00000 -0.03319 -0.03020 2.12917 A35 1.80076 0.00045 0.00000 -0.01880 -0.02094 1.77982 A36 1.90571 0.00078 0.00000 -0.02312 -0.02549 1.88022 A37 2.05691 0.00010 0.00000 -0.00273 -0.00074 2.05617 A38 1.83928 0.00114 0.00000 0.01734 0.01685 1.85613 A39 1.80887 -0.00144 0.00000 -0.02398 -0.02622 1.78265 A40 1.79496 -0.00051 0.00000 -0.00573 -0.00619 1.78877 A41 2.08069 -0.00027 0.00000 0.01642 0.01637 2.09706 A42 1.86193 0.00148 0.00000 0.00170 0.00308 1.86501 A43 1.82011 0.00142 0.00000 0.01699 0.01684 1.83694 A44 1.91068 0.00038 0.00000 -0.00617 -0.00622 1.90446 A45 2.03950 -0.00050 0.00000 0.01079 0.01113 2.05063 A46 1.72725 0.00135 0.00000 0.00210 0.00174 1.72899 A47 2.13717 -0.00218 0.00000 -0.00557 -0.00570 2.13147 A48 1.79535 -0.00002 0.00000 -0.02314 -0.02350 1.77185 A49 1.80206 -0.00092 0.00000 0.05116 0.05237 1.85443 A50 1.89892 0.00052 0.00000 0.00269 0.00280 1.90171 A51 1.88502 0.00040 0.00000 -0.00555 -0.00592 1.87910 A52 2.02896 0.00007 0.00000 0.00246 0.00241 2.03137 A53 1.83596 0.00054 0.00000 0.01177 0.00835 1.84432 A54 1.86335 -0.00055 0.00000 -0.00774 -0.00626 1.85709 A55 1.94161 -0.00091 0.00000 -0.00230 -0.00043 1.94118 A56 1.85992 0.00006 0.00000 0.00629 -0.00139 1.85853 A57 1.86375 0.00040 0.00000 0.02214 0.01918 1.88293 D1 -1.21677 0.00104 0.00000 0.00588 0.00853 -1.20824 D2 -1.24929 -0.00002 0.00000 0.07029 0.07286 -1.17644 D3 3.00897 0.00195 0.00000 -0.05026 -0.04748 2.96149 D4 0.37723 0.00231 0.00000 0.01539 0.01538 0.39261 D5 1.78007 0.00015 0.00000 -0.01906 -0.01809 1.76198 D6 1.74755 -0.00091 0.00000 0.04535 0.04623 1.79378 D7 -0.27738 0.00106 0.00000 -0.07520 -0.07410 -0.35148 D8 -2.90912 0.00142 0.00000 -0.00955 -0.01124 -2.92036 D9 -0.03114 -0.00104 0.00000 0.03765 0.03744 0.00630 D10 2.97336 -0.00221 0.00000 0.04947 0.04752 3.02089 D11 -3.02410 -0.00013 0.00000 0.06331 0.06481 -2.95930 D12 -0.01960 -0.00129 0.00000 0.07512 0.07489 0.05530 D13 0.84813 0.00182 0.00000 -0.11860 -0.11747 0.73066 D14 -1.13915 0.00173 0.00000 -0.11588 -0.11290 -1.25205 D15 2.96333 0.00170 0.00000 -0.10339 -0.10241 2.86092 D16 0.97605 0.00161 0.00000 -0.10067 -0.09785 0.87820 D17 -1.26578 0.00179 0.00000 -0.09689 -0.09595 -1.36173 D18 3.03012 0.00171 0.00000 -0.09416 -0.09139 2.93873 D19 1.76759 0.00191 0.00000 -0.06627 -0.06834 1.69925 D20 -2.31908 0.00072 0.00000 -0.00748 -0.00584 -2.32492 D21 -0.29384 0.00128 0.00000 -0.01131 -0.01145 -0.30529 D22 0.20258 -0.00233 0.00000 -0.03065 -0.03074 0.17184 D23 -1.63184 -0.00459 0.00000 -0.03817 -0.03772 -1.66955 D24 2.62074 -0.00453 0.00000 -0.01064 -0.00986 2.61088 D25 1.87740 -0.00082 0.00000 0.02567 0.02499 1.90239 D26 0.04299 -0.00308 0.00000 0.01814 0.01801 0.06100 D27 -1.98762 -0.00302 0.00000 0.04567 0.04587 -1.94175 D28 2.31559 0.00013 0.00000 -0.00188 -0.00369 2.31190 D29 0.48118 -0.00214 0.00000 -0.00940 -0.01067 0.47051 D30 -1.54943 -0.00207 0.00000 0.01813 0.01719 -1.53224 D31 -2.42728 -0.00191 0.00000 0.04422 0.04387 -2.38341 D32 2.02150 -0.00417 0.00000 0.03669 0.03689 2.05839 D33 -0.00911 -0.00411 0.00000 0.06422 0.06475 0.05564 D34 1.20764 -0.00144 0.00000 -0.04372 -0.04557 1.16208 D35 -1.79854 -0.00026 0.00000 -0.05580 -0.05588 -1.85443 D36 1.44967 -0.00206 0.00000 -0.00542 -0.00976 1.43991 D37 -1.55652 -0.00088 0.00000 -0.01751 -0.02008 -1.57660 D38 2.84572 -0.00032 0.00000 -0.06243 -0.06441 2.78131 D39 -0.16047 0.00086 0.00000 -0.07451 -0.07473 -0.23520 D40 -0.82930 -0.00124 0.00000 -0.07049 -0.07155 -0.90085 D41 2.44770 -0.00006 0.00000 -0.08258 -0.08187 2.36583 D42 -1.32518 0.00168 0.00000 -0.12534 -0.12615 -1.45133 D43 0.59383 0.00158 0.00000 -0.12237 -0.12504 0.46879 D44 2.73227 0.00253 0.00000 -0.14610 -0.14610 2.58617 D45 -1.63190 0.00243 0.00000 -0.14312 -0.14499 -1.77689 D46 0.56386 0.00263 0.00000 -0.15181 -0.15152 0.41234 D47 2.48287 0.00253 0.00000 -0.14883 -0.15041 2.33245 D48 -2.52843 -0.00206 0.00000 0.03712 0.03643 -2.49200 D49 -0.53941 -0.00184 0.00000 0.04063 0.04013 -0.49928 D50 1.41375 -0.00036 0.00000 0.03951 0.03916 1.45291 D51 2.08208 -0.00273 0.00000 0.03878 0.03737 2.11945 D52 -2.21208 -0.00251 0.00000 0.04229 0.04107 -2.17102 D53 -0.25892 -0.00103 0.00000 0.04117 0.04009 -0.21883 D54 1.60263 -0.00313 0.00000 0.04640 0.04982 1.65244 D55 -2.69154 -0.00291 0.00000 0.04991 0.05352 -2.63802 D56 -0.73838 -0.00143 0.00000 0.04879 0.05254 -0.68584 D57 0.14008 -0.00311 0.00000 0.03725 0.03702 0.17710 D58 2.12910 -0.00289 0.00000 0.04076 0.04072 2.16982 D59 -2.20092 -0.00141 0.00000 0.03964 0.03974 -2.16118 D60 0.61772 0.00273 0.00000 0.02271 0.02251 0.64023 D61 -2.93711 -0.00046 0.00000 -0.00538 -0.00529 -2.94240 D62 0.23484 -0.00131 0.00000 0.14061 0.13949 0.37433 D63 2.46313 0.00087 0.00000 0.18041 0.17732 2.64045 D64 -1.65229 0.00018 0.00000 0.10518 0.10343 -1.54886 D65 -1.35228 -0.00691 0.00000 0.10078 0.10224 -1.25003 D66 0.87601 -0.00472 0.00000 0.14057 0.14008 1.01609 D67 3.04377 -0.00542 0.00000 0.06535 0.06618 3.10996 D68 2.19769 -0.00352 0.00000 0.13318 0.13446 2.33215 D69 -1.85721 -0.00134 0.00000 0.17297 0.17230 -1.68491 D70 0.31055 -0.00203 0.00000 0.09775 0.09840 0.40896 D71 1.81693 0.00027 0.00000 -0.20355 -0.20625 1.61069 D72 -2.85103 0.00279 0.00000 -0.14390 -0.14456 -2.99559 D73 -0.01696 0.00030 0.00000 -0.16625 -0.16622 -0.18318 D74 0.40571 -0.00205 0.00000 0.01255 0.01284 0.41855 D75 1.56111 -0.00567 0.00000 -0.05786 -0.05755 1.50356 D76 -2.57135 0.00229 0.00000 -0.01207 -0.00709 -2.57844 D77 -0.48882 0.00319 0.00000 0.01013 0.00987 -0.47896 D78 1.83687 0.00026 0.00000 -0.05922 -0.05519 1.78168 D79 -0.99227 0.00149 0.00000 0.00303 0.00455 -0.98772 D80 0.97745 0.00276 0.00000 0.00189 0.00326 0.98071 D81 2.92450 0.00282 0.00000 -0.02799 -0.02720 2.89731 D82 2.96341 0.00302 0.00000 0.01674 0.01782 2.98123 D83 -1.35005 0.00428 0.00000 0.01559 0.01652 -1.33352 D84 0.59701 0.00435 0.00000 -0.01428 -0.01393 0.58308 D85 0.94430 0.00272 0.00000 0.01298 0.01349 0.95780 D86 2.91403 0.00398 0.00000 0.01183 0.01220 2.92622 D87 -1.42211 0.00405 0.00000 -0.01804 -0.01825 -1.44036 D88 -0.58682 0.00332 0.00000 -0.03357 -0.03384 -0.62066 D89 -2.48411 0.00107 0.00000 -0.05136 -0.05127 -2.53538 D90 1.59322 0.00291 0.00000 -0.03771 -0.03747 1.55574 D91 -2.30465 0.00070 0.00000 0.16660 0.16620 -2.13845 D92 -0.28851 0.00168 0.00000 0.16740 0.16493 -0.12358 D93 1.77606 0.00064 0.00000 0.16688 0.16554 1.94160 D94 2.51431 -0.00194 0.00000 -0.09776 -0.09805 2.41626 D95 0.48860 -0.00299 0.00000 -0.10412 -0.10264 0.38596 D96 -1.52251 -0.00220 0.00000 -0.10046 -0.09972 -1.62222 Item Value Threshold Converged? Maximum Force 0.004463 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.454495 0.001800 NO RMS Displacement 0.085352 0.001200 NO Predicted change in Energy= 9.475654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624497 0.341882 1.404590 2 6 0 -1.002850 1.175892 0.293556 3 6 0 -1.074496 -1.473383 -0.002461 4 6 0 -0.649678 -1.033632 1.300448 5 1 0 -0.166322 0.821660 2.265555 6 1 0 -0.278465 -1.707598 2.056135 7 6 0 0.648071 0.783360 -1.026631 8 1 0 0.172095 1.409356 -1.771954 9 6 0 0.680724 -0.647878 -0.756272 10 1 0 1.029308 -1.359913 -1.487864 11 1 0 -0.912929 -2.424354 -0.477229 12 1 0 -1.114784 2.223562 0.536031 13 6 0 -2.401317 -0.731010 -0.290386 14 1 0 -3.182311 -1.273581 -0.821984 15 1 0 -2.877341 -0.536042 0.707542 16 6 0 -1.908582 0.614744 -0.816315 17 1 0 -1.264037 0.247245 -1.669981 18 1 0 -2.567898 1.312497 -1.326815 19 6 0 2.459962 0.403690 0.316397 20 1 0 2.566750 0.804560 1.330598 21 8 0 1.782643 1.400024 -0.521176 22 8 0 1.567358 -0.717730 0.383223 23 1 0 3.390105 0.140901 -0.205057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439834 0.000000 3 C 2.340401 2.666725 0.000000 4 C 1.379680 2.453683 1.439244 0.000000 5 H 1.086910 2.171185 3.351999 2.146433 0.000000 6 H 2.178214 3.456289 2.219536 1.078468 2.540389 7 C 2.779419 2.150004 3.018121 3.225044 3.391636 8 H 3.444487 2.387747 3.604897 4.010381 4.094069 9 C 2.711558 2.694939 2.080982 2.479691 3.465323 10 H 3.741319 3.705864 2.577846 3.271106 4.502993 11 H 3.358050 3.682930 1.075107 2.272344 4.314730 12 H 2.129670 1.081173 3.736174 3.377864 2.419951 13 C 2.679764 2.435770 1.547409 2.385493 3.733474 14 H 3.756296 3.463293 2.270335 3.313083 4.797825 15 H 2.516333 2.572123 2.152431 2.358308 3.408868 16 C 2.579874 1.538522 2.391304 2.963557 3.546295 17 H 3.141808 2.187711 2.403562 3.292648 4.125940 18 H 3.489910 2.256908 3.427140 4.010785 4.348978 19 C 3.271371 3.547941 4.014657 3.564282 3.297162 20 H 3.225462 3.735692 4.497193 3.704763 2.888619 21 O 3.259227 2.910841 4.085190 3.893222 3.449470 22 O 2.640113 3.193715 2.774736 2.419988 2.986392 23 H 4.329940 4.540691 4.751802 4.468324 4.383552 6 7 8 9 10 6 H 0.000000 7 C 4.070232 0.000000 8 H 4.957083 1.083480 0.000000 9 C 3.154787 1.456915 2.350005 0.000000 10 H 3.793558 2.225241 2.912794 1.078764 0.000000 11 H 2.708176 3.609431 4.189382 2.402803 2.434482 12 H 4.296994 2.761114 2.765101 3.624784 4.640535 13 C 3.311554 3.483409 3.660418 3.118162 3.687636 14 H 4.111479 4.352552 4.399163 3.913932 4.264808 15 H 3.153633 4.144479 4.385378 3.849036 4.556366 16 C 4.037515 2.570824 2.423607 2.881375 3.602977 17 H 4.321655 2.087457 1.850237 2.327704 2.806342 18 H 5.080042 3.273003 2.777605 3.836943 4.484150 19 C 3.870814 2.287099 3.256825 2.328540 2.900418 20 H 3.864271 3.039459 3.965600 3.165706 3.872002 21 O 4.532991 1.386727 2.039215 2.337391 3.019809 22 O 2.680584 2.255227 3.334073 1.445492 2.050089 23 H 4.689173 2.933682 3.797332 2.875197 3.077564 11 12 13 14 15 11 H 0.000000 12 H 4.761362 0.000000 13 C 2.262217 3.326804 0.000000 14 H 2.567729 4.283559 1.089463 0.000000 15 H 2.971249 3.278938 1.122708 1.725230 0.000000 16 C 3.215964 2.246608 1.526579 2.277760 2.141248 17 H 2.946757 2.965568 2.038055 2.590711 2.978070 18 H 4.174300 2.532148 2.297358 2.705579 2.766128 19 C 4.472591 4.017334 5.028694 5.995364 5.433497 20 H 5.079596 4.024748 5.446766 6.481048 5.641236 21 O 4.679092 3.192332 4.701073 5.647071 5.193607 22 O 3.131256 3.983520 4.025458 4.931617 4.460217 23 H 5.017042 5.018038 5.857310 6.751149 6.369613 16 17 18 19 20 16 C 0.000000 17 H 1.131034 0.000000 18 H 1.087275 1.718306 0.000000 19 C 4.517937 4.223546 5.367070 0.000000 20 H 4.967280 4.897857 5.803831 1.095767 0.000000 21 O 3.785355 3.454115 4.425372 1.467300 2.097253 22 O 3.911079 3.628171 4.913898 1.434848 2.052723 23 H 5.354834 4.880405 6.174850 1.098243 1.864562 21 22 23 21 O 0.000000 22 O 2.312826 0.000000 23 H 2.066217 2.098982 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527900 -0.373307 1.415548 2 6 0 -0.709065 0.980001 0.958538 3 6 0 -1.354770 -1.027355 -0.673946 4 6 0 -0.851704 -1.444380 0.608410 5 1 0 0.018949 -0.526386 2.342314 6 1 0 -0.640608 -2.473919 0.850444 7 6 0 0.824055 1.057259 -0.546815 8 1 0 0.500203 2.061344 -0.793518 9 6 0 0.542425 -0.271511 -1.073747 10 1 0 0.731566 -0.529728 -2.103932 11 1 0 -1.401681 -1.585076 -1.591879 12 1 0 -0.591320 1.732706 1.725680 13 6 0 -2.486220 -0.014069 -0.378069 14 1 0 -3.363674 -0.029141 -1.023652 15 1 0 -2.913949 -0.300425 0.619689 16 6 0 -1.709028 1.283388 -0.170657 17 1 0 -1.155257 1.318860 -1.156212 18 1 0 -2.197498 2.254712 -0.160978 19 6 0 2.501983 -0.314673 0.183380 20 1 0 2.687832 -0.549270 1.237481 21 8 0 2.062878 1.081250 0.075885 22 8 0 1.386043 -1.106379 -0.248670 23 1 0 3.355422 -0.424762 -0.499014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1437036 1.0737918 0.9506513 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6814727942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998501 -0.050258 -0.001255 0.021623 Ang= -6.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.699478180327E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0019 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 -0.000456823 0.001805979 0.004931031 2 6 0.015859751 -0.006911233 -0.021358080 3 6 0.021174929 0.012995300 -0.003832909 4 6 0.000703448 0.002409737 0.002911930 5 1 -0.003420252 0.000469913 0.001815542 6 1 0.002507430 0.000208158 -0.000839038 7 6 -0.030884753 0.012629909 0.026454089 8 1 0.007999834 -0.005412029 -0.003480369 9 6 -0.010170611 -0.006916348 -0.001512664 10 1 -0.010455123 -0.003919702 -0.002385898 11 1 -0.001636956 -0.004147056 0.006654747 12 1 0.005842100 0.003254602 -0.008827345 13 6 0.002932656 0.004201695 0.006950061 14 1 0.006709434 0.000016478 -0.009635219 15 1 -0.006864917 -0.003766419 -0.002744697 16 6 0.011657825 -0.011769249 -0.002121612 17 1 -0.009138137 0.011862247 -0.009408252 18 1 -0.008962133 0.000574989 0.011815276 19 6 -0.000890513 0.003209309 0.000096325 20 1 -0.000375812 0.000262006 -0.000142713 21 8 0.000479930 -0.001465733 0.007664631 22 8 0.007279259 -0.008959159 -0.003829751 23 1 0.000109435 -0.000633392 0.000824915 ------------------------------------------------------------------- Cartesian Forces: Max 0.030884753 RMS 0.008644514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017616821 RMS 0.002868613 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00286 0.00471 0.00713 0.00810 0.00920 Eigenvalues --- 0.01068 0.01223 0.01350 0.01553 0.01603 Eigenvalues --- 0.01808 0.01927 0.02198 0.02318 0.02672 Eigenvalues --- 0.02720 0.03224 0.03549 0.04035 0.04276 Eigenvalues --- 0.04452 0.04755 0.04980 0.05025 0.05673 Eigenvalues --- 0.05753 0.06203 0.06514 0.07161 0.07474 Eigenvalues --- 0.08069 0.08512 0.08893 0.10028 0.10250 Eigenvalues --- 0.10396 0.11780 0.17911 0.19176 0.20501 Eigenvalues --- 0.21559 0.22965 0.23748 0.24517 0.25108 Eigenvalues --- 0.25144 0.26088 0.26438 0.26729 0.27506 Eigenvalues --- 0.27803 0.29016 0.29902 0.30776 0.32108 Eigenvalues --- 0.33695 0.34238 0.41831 0.54172 0.54830 Eigenvalues --- 0.609051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D65 D72 D6 D66 1 0.38123 -0.21526 0.20250 -0.19276 -0.18159 D67 D46 D47 D71 D44 1 -0.16704 0.16528 0.16190 0.16161 0.16139 RFO step: Lambda0=8.563939970D-03 Lambda=-2.10319590D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.04623735 RMS(Int)= 0.00330780 Iteration 2 RMS(Cart)= 0.00357720 RMS(Int)= 0.00058950 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00058948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058948 Iteration 1 RMS(Cart)= 0.00007148 RMS(Int)= 0.00003741 Iteration 2 RMS(Cart)= 0.00002688 RMS(Int)= 0.00004151 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00004557 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00004795 Iteration 5 RMS(Cart)= 0.00000281 RMS(Int)= 0.00004929 Iteration 6 RMS(Cart)= 0.00000155 RMS(Int)= 0.00005004 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00005047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72089 0.00338 0.00000 0.00162 0.00126 2.72215 R2 2.60722 -0.00023 0.00000 0.00122 0.00186 2.60908 R3 2.05396 0.00020 0.00000 0.00012 0.00012 2.05409 R4 4.06292 -0.01762 0.00000 0.00000 -0.00001 4.06290 R5 4.51219 -0.00988 0.00000 -0.06486 -0.06398 4.44821 R6 2.04312 0.00057 0.00000 0.00079 0.00079 2.04391 R7 2.90739 -0.00082 0.00000 -0.00224 -0.00375 2.90363 R8 2.71978 0.00287 0.00000 0.00208 0.00305 2.72283 R9 3.93249 -0.01389 0.00000 0.00000 0.00001 3.93250 R10 4.87142 -0.00666 0.00000 -0.02851 -0.02808 4.84335 R11 2.03166 0.00048 0.00000 -0.00027 -0.00027 2.03138 R12 2.92418 0.00055 0.00000 -0.00547 -0.00539 2.91879 R13 2.03801 0.00015 0.00000 -0.00114 -0.00114 2.03687 R14 2.04748 0.00370 0.00000 0.00873 0.01009 2.05757 R15 2.75317 0.00538 0.00000 0.00110 0.00099 2.75416 R16 2.62053 0.00247 0.00000 -0.00074 -0.00091 2.61963 R17 3.49644 -0.00144 0.00000 -0.23811 -0.23790 3.25854 R18 2.03857 0.00333 0.00000 0.00536 0.00541 2.04398 R19 2.73158 0.00169 0.00000 -0.00086 -0.00080 2.73079 R20 2.05879 -0.00012 0.00000 0.00423 0.00423 2.06301 R21 2.12161 -0.00018 0.00000 -0.00166 -0.00166 2.11995 R22 2.88482 -0.00321 0.00000 -0.01925 -0.01970 2.86512 R23 2.13735 -0.00206 0.00000 -0.00175 -0.00231 2.13504 R24 2.05465 0.00026 0.00000 0.00453 0.00453 2.05918 R25 2.07070 -0.00007 0.00000 0.00170 0.00170 2.07240 R26 2.77280 0.00066 0.00000 -0.00257 -0.00256 2.77024 R27 2.71147 0.00173 0.00000 0.00493 0.00510 2.71657 R28 2.07538 -0.00015 0.00000 -0.00124 -0.00124 2.07413 A1 2.11116 0.00004 0.00000 0.00192 0.00035 2.11151 A2 2.05592 -0.00004 0.00000 -0.00007 0.00057 2.05649 A3 2.10315 0.00006 0.00000 0.00237 0.00290 2.10605 A4 1.73786 -0.00034 0.00000 0.03011 0.03046 1.76832 A5 2.20786 0.00177 0.00000 0.03703 0.03603 2.24389 A6 1.99922 0.00025 0.00000 0.00719 0.00754 2.00677 A7 2.09449 0.00023 0.00000 -0.00462 -0.00432 2.09017 A8 1.97591 -0.00147 0.00000 -0.03389 -0.03428 1.94163 A9 1.51326 0.00162 0.00000 -0.01149 -0.01189 1.50137 A10 1.72157 -0.00297 0.00000 -0.01515 -0.01467 1.70690 A11 1.26748 0.00100 0.00000 -0.03986 -0.04011 1.22737 A12 2.04235 -0.00035 0.00000 0.00482 0.00433 2.04668 A13 1.52854 -0.00006 0.00000 0.00643 0.00664 1.53518 A14 1.84138 0.00147 0.00000 -0.00064 -0.00130 1.84008 A15 2.24679 -0.00108 0.00000 0.00260 0.00266 2.24945 A16 1.84933 0.00071 0.00000 -0.00412 -0.00401 1.84533 A17 1.63501 0.00102 0.00000 -0.00202 -0.00202 1.63299 A18 2.05500 -0.00131 0.00000 0.00633 0.00602 2.06102 A19 1.22583 0.00031 0.00000 -0.01147 -0.01107 1.21476 A20 2.17905 -0.00235 0.00000 0.02335 0.02356 2.20261 A21 2.06127 0.00028 0.00000 -0.00316 -0.00330 2.05797 A22 1.95880 -0.00111 0.00000 -0.00376 -0.00381 1.95499 A23 2.16986 0.00044 0.00000 0.00191 0.00186 2.17171 A24 2.14717 0.00065 0.00000 0.00355 0.00351 2.15068 A25 1.65351 0.00204 0.00000 0.01794 0.01657 1.67008 A26 1.89995 -0.00215 0.00000 -0.00448 -0.00367 1.89628 A27 2.35333 -0.00092 0.00000 -0.00053 0.00072 2.35405 A28 1.93182 0.00126 0.00000 0.01907 0.01839 1.95021 A29 1.92930 -0.00152 0.00000 -0.00875 -0.00942 1.91988 A30 1.05753 0.00170 0.00000 0.03686 0.03671 1.09423 A31 1.51094 -0.00135 0.00000 0.08945 0.08976 1.60070 A32 2.02419 -0.00056 0.00000 -0.03816 -0.03868 1.98551 A33 1.78507 -0.00164 0.00000 0.02785 0.02839 1.81346 A34 2.12917 -0.00197 0.00000 0.03316 0.03340 2.16257 A35 1.77982 0.00110 0.00000 0.00542 0.00511 1.78493 A36 1.88022 0.00047 0.00000 -0.00307 -0.00363 1.87659 A37 2.05617 -0.00042 0.00000 -0.01777 -0.01759 2.03858 A38 1.85613 -0.00017 0.00000 0.00600 0.00607 1.86220 A39 1.78265 0.00196 0.00000 0.02659 0.02563 1.80828 A40 1.78877 0.00056 0.00000 0.00712 0.00712 1.79589 A41 2.09706 -0.00236 0.00000 -0.02726 -0.02671 2.07035 A42 1.86501 0.00063 0.00000 0.01012 0.00989 1.87491 A43 1.83694 0.00046 0.00000 -0.00048 -0.00040 1.83655 A44 1.90446 0.00054 0.00000 0.00575 0.00481 1.90927 A45 2.05063 -0.00062 0.00000 -0.01791 -0.01850 2.03213 A46 1.72899 0.00064 0.00000 0.01503 0.01475 1.74373 A47 2.13147 -0.00112 0.00000 -0.01238 -0.01263 2.11884 A48 1.77185 0.00055 0.00000 0.02029 0.02138 1.79323 A49 1.85443 -0.00173 0.00000 0.03367 0.03380 1.88823 A50 1.90171 0.00010 0.00000 -0.00081 -0.00064 1.90107 A51 1.87910 -0.00004 0.00000 -0.00678 -0.00662 1.87248 A52 2.03137 -0.00004 0.00000 0.00008 0.00005 2.03142 A53 1.84432 0.00158 0.00000 0.00867 0.00752 1.85184 A54 1.85709 -0.00026 0.00000 0.00191 0.00228 1.85937 A55 1.94118 -0.00113 0.00000 -0.00189 -0.00157 1.93961 A56 1.85853 0.00065 0.00000 0.00273 0.00077 1.85930 A57 1.88293 -0.00046 0.00000 0.00252 0.00128 1.88421 D1 -1.20824 0.00012 0.00000 0.05797 0.05823 -1.15000 D2 -1.17644 -0.00071 0.00000 0.09794 0.09959 -1.07684 D3 2.96149 0.00197 0.00000 0.07600 0.07621 3.03770 D4 0.39261 0.00186 0.00000 0.06122 0.06112 0.45373 D5 1.76198 0.00054 0.00000 0.08586 0.08576 1.84774 D6 1.79378 -0.00028 0.00000 0.12583 0.12712 1.92090 D7 -0.35148 0.00240 0.00000 0.10389 0.10374 -0.24774 D8 -2.92036 0.00229 0.00000 0.08911 0.08865 -2.83171 D9 0.00630 -0.00057 0.00000 -0.02877 -0.02856 -0.02226 D10 3.02089 -0.00066 0.00000 -0.01397 -0.01420 3.00669 D11 -2.95930 -0.00100 0.00000 -0.05718 -0.05663 -3.01593 D12 0.05530 -0.00109 0.00000 -0.04237 -0.04227 0.01303 D13 0.73066 0.00236 0.00000 -0.06518 -0.06573 0.66494 D14 -1.25205 0.00369 0.00000 -0.06196 -0.06139 -1.31345 D15 2.86092 0.00176 0.00000 -0.05410 -0.05488 2.80603 D16 0.87820 0.00309 0.00000 -0.05088 -0.05055 0.82765 D17 -1.36173 0.00187 0.00000 -0.05956 -0.06022 -1.42195 D18 2.93873 0.00320 0.00000 -0.05634 -0.05589 2.88285 D19 1.69925 0.00221 0.00000 -0.01059 -0.01166 1.68759 D20 -2.32492 0.00079 0.00000 0.01347 0.01339 -2.31153 D21 -0.30529 0.00125 0.00000 0.02196 0.02250 -0.28279 D22 0.17184 -0.00257 0.00000 -0.06263 -0.06234 0.10949 D23 -1.66955 -0.00369 0.00000 -0.08150 -0.08063 -1.75019 D24 2.61088 -0.00441 0.00000 -0.10070 -0.10002 2.51086 D25 1.90239 -0.00202 0.00000 -0.03463 -0.03416 1.86823 D26 0.06100 -0.00314 0.00000 -0.05349 -0.05245 0.00855 D27 -1.94175 -0.00386 0.00000 -0.07269 -0.07183 -2.01358 D28 2.31190 -0.00004 0.00000 -0.03921 -0.03941 2.27249 D29 0.47051 -0.00116 0.00000 -0.05808 -0.05770 0.41281 D30 -1.53224 -0.00188 0.00000 -0.07728 -0.07709 -1.60933 D31 -2.38341 -0.00288 0.00000 -0.07841 -0.07869 -2.46210 D32 2.05839 -0.00400 0.00000 -0.09728 -0.09698 1.96141 D33 0.05564 -0.00472 0.00000 -0.11648 -0.11636 -0.06073 D34 1.16208 -0.00001 0.00000 0.02465 0.02403 1.18611 D35 -1.85443 0.00009 0.00000 0.01020 0.01000 -1.84443 D36 1.43991 -0.00015 0.00000 0.04218 0.04176 1.48167 D37 -1.57660 -0.00005 0.00000 0.02772 0.02773 -1.54887 D38 2.78131 0.00126 0.00000 0.02720 0.02677 2.80809 D39 -0.23520 0.00136 0.00000 0.01275 0.01274 -0.22245 D40 -0.90085 0.00130 0.00000 0.01653 0.01617 -0.88468 D41 2.36583 0.00140 0.00000 0.00207 0.00214 2.36796 D42 -1.45133 0.00195 0.00000 -0.04898 -0.04828 -1.49961 D43 0.46879 0.00205 0.00000 -0.04152 -0.04199 0.42680 D44 2.58617 0.00304 0.00000 -0.05191 -0.05127 2.53490 D45 -1.77689 0.00313 0.00000 -0.04444 -0.04498 -1.82187 D46 0.41234 0.00258 0.00000 -0.04948 -0.04853 0.36381 D47 2.33245 0.00267 0.00000 -0.04202 -0.04223 2.29022 D48 -2.49200 -0.00254 0.00000 -0.03548 -0.03570 -2.52770 D49 -0.49928 -0.00218 0.00000 -0.03217 -0.03233 -0.53161 D50 1.45291 -0.00076 0.00000 -0.00825 -0.00846 1.44444 D51 2.11945 -0.00241 0.00000 -0.04293 -0.04335 2.07610 D52 -2.17102 -0.00206 0.00000 -0.03961 -0.03998 -2.21099 D53 -0.21883 -0.00064 0.00000 -0.01570 -0.01611 -0.23494 D54 1.65244 -0.00353 0.00000 -0.04870 -0.04850 1.60395 D55 -2.63802 -0.00318 0.00000 -0.04538 -0.04512 -2.68314 D56 -0.68584 -0.00176 0.00000 -0.02147 -0.02126 -0.70709 D57 0.17710 -0.00302 0.00000 -0.04265 -0.04270 0.13441 D58 2.16982 -0.00266 0.00000 -0.03933 -0.03932 2.13050 D59 -2.16118 -0.00124 0.00000 -0.01541 -0.01546 -2.17663 D60 0.64023 0.00342 0.00000 -0.01255 -0.01391 0.62632 D61 -2.94240 -0.00041 0.00000 0.01661 0.01598 -2.92642 D62 0.37433 -0.00173 0.00000 0.05801 0.05746 0.43179 D63 2.64045 -0.00058 0.00000 0.01669 0.01614 2.65659 D64 -1.54886 -0.00022 0.00000 0.03726 0.03685 -1.51201 D65 -1.25003 -0.00689 0.00000 0.09291 0.09278 -1.15725 D66 1.01609 -0.00573 0.00000 0.05160 0.05146 1.06755 D67 3.10996 -0.00538 0.00000 0.07216 0.07217 -3.10106 D68 2.33215 -0.00356 0.00000 0.05884 0.05832 2.39047 D69 -1.68491 -0.00240 0.00000 0.01753 0.01700 -1.66791 D70 0.40896 -0.00205 0.00000 0.03809 0.03771 0.44667 D71 1.61069 0.00168 0.00000 -0.06918 -0.07010 1.54058 D72 -2.99559 0.00387 0.00000 -0.10603 -0.10643 -3.10203 D73 -0.18318 0.00098 0.00000 -0.08399 -0.08340 -0.26657 D74 0.41855 -0.00155 0.00000 -0.03216 -0.03295 0.38561 D75 1.50356 -0.00542 0.00000 -0.04491 -0.04502 1.45854 D76 -2.57844 0.00332 0.00000 0.05512 0.05564 -2.52280 D77 -0.47896 0.00251 0.00000 0.02597 0.02604 -0.45292 D78 1.78168 0.00109 0.00000 0.06664 0.06678 1.84846 D79 -0.98772 0.00198 0.00000 0.03118 0.03125 -0.95647 D80 0.98071 0.00293 0.00000 0.04269 0.04174 1.02245 D81 2.89731 0.00363 0.00000 0.07395 0.07387 2.97118 D82 2.98123 0.00260 0.00000 0.05273 0.05306 3.03429 D83 -1.33352 0.00354 0.00000 0.06423 0.06355 -1.26997 D84 0.58308 0.00425 0.00000 0.09549 0.09568 0.67876 D85 0.95780 0.00282 0.00000 0.05225 0.05258 1.01038 D86 2.92622 0.00376 0.00000 0.06375 0.06307 2.98930 D87 -1.44036 0.00447 0.00000 0.09501 0.09520 -1.34516 D88 -0.62066 0.00303 0.00000 0.04513 0.04690 -0.57376 D89 -2.53538 0.00210 0.00000 0.03757 0.03950 -2.49588 D90 1.55574 0.00288 0.00000 0.03847 0.03986 1.59560 D91 -2.13845 -0.00006 0.00000 0.10087 0.10098 -2.03746 D92 -0.12358 0.00075 0.00000 0.09709 0.09687 -0.02671 D93 1.94160 0.00009 0.00000 0.10005 0.09986 2.04146 D94 2.41626 -0.00107 0.00000 -0.07633 -0.07645 2.33980 D95 0.38596 -0.00195 0.00000 -0.07650 -0.07629 0.30968 D96 -1.62222 -0.00197 0.00000 -0.08269 -0.08243 -1.70465 Item Value Threshold Converged? Maximum Force 0.004971 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.196570 0.001800 NO RMS Displacement 0.046819 0.001200 NO Predicted change in Energy=-4.587332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623735 0.321210 1.419075 2 6 0 -0.964581 1.167696 0.304480 3 6 0 -1.070450 -1.475710 -0.010988 4 6 0 -0.648914 -1.054143 1.300754 5 1 0 -0.216298 0.793745 2.309144 6 1 0 -0.292726 -1.737291 2.054562 7 6 0 0.637956 0.732702 -1.061221 8 1 0 0.097742 1.335648 -1.789338 9 6 0 0.707784 -0.690167 -0.753498 10 1 0 1.048990 -1.442462 -1.451746 11 1 0 -0.929363 -2.426673 -0.491933 12 1 0 -1.010764 2.224337 0.530782 13 6 0 -2.379927 -0.708096 -0.296813 14 1 0 -3.144583 -1.235571 -0.870293 15 1 0 -2.879490 -0.542866 0.693962 16 6 0 -1.900858 0.641583 -0.794399 17 1 0 -1.287398 0.313968 -1.684800 18 1 0 -2.590851 1.363526 -1.230393 19 6 0 2.446146 0.444428 0.307870 20 1 0 2.470408 0.895575 1.307147 21 8 0 1.785226 1.370937 -0.616127 22 8 0 1.599767 -0.715106 0.383153 23 1 0 3.417427 0.196981 -0.139428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440500 0.000000 3 C 2.339563 2.664268 0.000000 4 C 1.380663 2.455357 1.440860 0.000000 5 H 1.086976 2.172198 3.356041 2.149116 0.000000 6 H 2.179642 3.457330 2.222561 1.077863 2.544955 7 C 2.813017 2.149996 2.983073 3.229207 3.477476 8 H 3.441443 2.353892 3.525752 3.977092 4.146062 9 C 2.741514 2.714365 2.080988 2.488585 3.526428 10 H 3.761671 3.735201 2.562989 3.257288 4.554764 11 H 3.360985 3.681711 1.074962 2.275129 4.327306 12 H 2.135592 1.081590 3.739977 3.387068 2.416680 13 C 2.662322 2.425562 1.544558 2.380835 3.705109 14 H 3.744256 3.450825 2.257897 3.312812 4.775123 15 H 2.522073 2.597036 2.154015 2.367503 3.389386 16 C 2.575491 1.536536 2.405460 2.971955 3.534526 17 H 3.174042 2.188675 2.460012 3.345582 4.162815 18 H 3.460585 2.244757 3.443810 4.002867 4.300171 19 C 3.267128 3.486572 4.019334 3.579236 3.348989 20 H 3.148990 3.588668 4.460734 3.678534 2.869278 21 O 3.323712 2.906933 4.077312 3.934524 3.591164 22 O 2.662902 3.182297 2.804269 2.452245 3.046993 23 H 4.333053 4.510137 4.791182 4.491610 4.422170 6 7 8 9 10 6 H 0.000000 7 C 4.083522 0.000000 8 H 4.936698 1.088820 0.000000 9 C 3.159540 1.457439 2.355641 0.000000 10 H 3.765811 2.247843 2.955797 1.081629 0.000000 11 H 2.713888 3.572426 4.110141 2.400858 2.409107 12 H 4.304879 2.734543 2.720571 3.618994 4.649561 13 C 3.308265 3.430428 3.541661 3.121353 3.691970 14 H 4.115773 4.268273 4.238924 3.892536 4.238743 15 H 3.157409 4.132817 4.308074 3.871095 4.565774 16 C 4.044961 2.554423 2.337955 2.929206 3.671097 17 H 4.379483 2.066682 1.724346 2.419992 2.932246 18 H 5.068271 3.294199 2.746220 3.914853 4.601197 19 C 3.913088 2.286277 3.272240 2.331461 2.934050 20 H 3.889155 2.998929 3.925739 3.141286 3.885658 21 O 4.594731 1.386247 2.055547 2.329786 3.025809 22 O 2.723969 2.259966 3.343858 1.445071 2.049209 23 H 4.724430 2.976938 3.878024 2.916553 3.165351 11 12 13 14 15 11 H 0.000000 12 H 4.762821 0.000000 13 C 2.257369 3.340462 0.000000 14 H 2.543438 4.299670 1.091699 0.000000 15 H 2.959403 3.343080 1.121829 1.731187 0.000000 16 C 3.232566 2.247995 1.516157 2.253069 2.139125 17 H 3.010354 2.938510 2.040770 2.552181 2.987881 18 H 4.203745 2.517817 2.282033 2.681715 2.724112 19 C 4.502995 3.894610 4.998493 5.955393 5.430121 20 H 5.082564 3.806167 5.354456 6.388360 5.573734 21 O 4.669717 3.140262 4.666137 5.582248 5.209467 22 O 3.176749 3.934081 4.037372 4.934660 4.493330 23 H 5.089440 4.916119 5.869689 6.756207 6.394769 16 17 18 19 20 16 C 0.000000 17 H 1.129814 0.000000 18 H 1.089671 1.734085 0.000000 19 C 4.488909 4.234041 5.346244 0.000000 20 H 4.856848 4.838503 5.681058 1.096666 0.000000 21 O 3.761775 3.420564 4.418984 1.465948 2.096288 22 O 3.934667 3.697451 4.948284 1.437548 2.050872 23 H 5.376878 4.953507 6.216947 1.097585 1.864794 21 22 23 21 O 0.000000 22 O 2.320459 0.000000 23 H 2.066276 2.099733 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555950 -0.418962 1.414596 2 6 0 -0.686444 0.947887 0.979012 3 6 0 -1.354469 -1.005862 -0.704713 4 6 0 -0.875135 -1.466415 0.573648 5 1 0 -0.071944 -0.602954 2.370316 6 1 0 -0.688061 -2.504551 0.795157 7 6 0 0.808371 1.043737 -0.563332 8 1 0 0.423878 2.037416 -0.787602 9 6 0 0.564173 -0.295214 -1.084586 10 1 0 0.747329 -0.586139 -2.110128 11 1 0 -1.413381 -1.540087 -1.635668 12 1 0 -0.507588 1.690381 1.744877 13 6 0 -2.462274 0.023530 -0.390421 14 1 0 -3.312470 0.056030 -1.074466 15 1 0 -2.931837 -0.293798 0.577729 16 6 0 -1.694628 1.303679 -0.124583 17 1 0 -1.150669 1.412149 -1.108871 18 1 0 -2.204834 2.261369 -0.025076 19 6 0 2.487352 -0.287928 0.233382 20 1 0 2.590725 -0.476898 1.308687 21 8 0 2.058270 1.099508 0.033595 22 8 0 1.409574 -1.111160 -0.243301 23 1 0 3.390124 -0.426418 -0.375317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1218612 1.0758906 0.9526303 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4751362464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006449 0.002538 0.001166 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659250347002E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 1.0018 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 0.000229787 0.001859420 0.004681519 2 6 0.016247934 -0.007135115 -0.020026319 3 6 0.024367451 0.012833786 -0.001957109 4 6 -0.000580030 0.003766024 0.000752418 5 1 -0.001796791 0.000055702 0.000757178 6 1 0.002416453 0.000162857 -0.000775950 7 6 -0.027273928 0.009609176 0.027193024 8 1 0.012429699 -0.006313694 -0.004184940 9 6 -0.015135916 -0.004465816 -0.000613208 10 1 -0.010551726 -0.001349990 -0.001439053 11 1 -0.001617277 -0.004200968 0.006836422 12 1 0.004785189 0.002202504 -0.007935157 13 6 -0.001637521 -0.002899938 0.005013318 14 1 0.005796238 -0.000312028 -0.008104139 15 1 -0.006207152 -0.003615080 -0.002576476 16 6 0.010477268 -0.005810448 -0.002352842 17 1 -0.009553256 0.011656478 -0.008841772 18 1 -0.007363436 -0.000688444 0.010488534 19 6 -0.000978079 0.003253384 0.000287522 20 1 0.000041348 0.000407034 -0.000183777 21 8 0.000081346 -0.000189409 0.008415250 22 8 0.006026870 -0.008068705 -0.005915336 23 1 -0.000204472 -0.000756731 0.000480894 ------------------------------------------------------------------- Cartesian Forces: Max 0.027273928 RMS 0.008402745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017865011 RMS 0.002804651 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00287 0.00437 0.00715 0.00826 0.00925 Eigenvalues --- 0.01086 0.01228 0.01357 0.01554 0.01606 Eigenvalues --- 0.01813 0.01927 0.02195 0.02329 0.02711 Eigenvalues --- 0.02729 0.03321 0.03582 0.04039 0.04290 Eigenvalues --- 0.04485 0.04756 0.04964 0.05057 0.05674 Eigenvalues --- 0.05758 0.06233 0.06539 0.07178 0.07490 Eigenvalues --- 0.08106 0.08513 0.08903 0.10019 0.10274 Eigenvalues --- 0.10384 0.11805 0.18026 0.19322 0.20660 Eigenvalues --- 0.21560 0.22911 0.23823 0.24497 0.25109 Eigenvalues --- 0.25146 0.26098 0.26475 0.26734 0.27548 Eigenvalues --- 0.27872 0.29071 0.30027 0.30829 0.32331 Eigenvalues --- 0.33735 0.34304 0.41817 0.54158 0.54791 Eigenvalues --- 0.608731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D33 D32 D24 D84 D75 1 0.21736 0.19860 0.19169 -0.18131 0.17907 R17 D87 D23 D81 D30 1 0.17650 -0.17318 0.17294 -0.16219 0.16200 RFO step: Lambda0=1.481346750D-02 Lambda=-1.74483852D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.07326710 RMS(Int)= 0.00450291 Iteration 2 RMS(Cart)= 0.00530627 RMS(Int)= 0.00123580 Iteration 3 RMS(Cart)= 0.00002042 RMS(Int)= 0.00123570 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123570 Iteration 1 RMS(Cart)= 0.00016196 RMS(Int)= 0.00007437 Iteration 2 RMS(Cart)= 0.00005572 RMS(Int)= 0.00008228 Iteration 3 RMS(Cart)= 0.00002027 RMS(Int)= 0.00008865 Iteration 4 RMS(Cart)= 0.00000817 RMS(Int)= 0.00009164 Iteration 5 RMS(Cart)= 0.00000375 RMS(Int)= 0.00009303 Iteration 6 RMS(Cart)= 0.00000192 RMS(Int)= 0.00009373 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00009409 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00009428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72215 0.00233 0.00000 0.00000 -0.00069 2.72145 R2 2.60908 -0.00110 0.00000 0.00553 0.00567 2.61475 R3 2.05409 -0.00003 0.00000 0.00041 0.00041 2.05449 R4 4.06290 -0.01787 0.00000 0.00000 0.00000 4.06291 R5 4.44821 -0.00854 0.00000 -0.03118 -0.03082 4.41739 R6 2.04391 0.00029 0.00000 0.00084 0.00084 2.04475 R7 2.90363 0.00078 0.00000 -0.00476 -0.00545 2.89818 R8 2.72283 0.00105 0.00000 0.00102 0.00191 2.72474 R9 3.93250 -0.01454 0.00000 0.00000 0.00000 3.93250 R10 4.84335 -0.00792 0.00000 0.01747 0.01831 4.86166 R11 2.03138 0.00045 0.00000 -0.00008 -0.00008 2.03130 R12 2.91879 0.00096 0.00000 0.00440 0.00471 2.92350 R13 2.03687 0.00015 0.00000 -0.00036 -0.00036 2.03651 R14 2.05757 0.00136 0.00000 -0.00275 -0.00079 2.05678 R15 2.75416 0.00171 0.00000 0.01014 0.00950 2.76366 R16 2.61963 0.00231 0.00000 0.00690 0.00638 2.62600 R17 3.25854 0.00028 0.00000 0.23018 0.23007 3.48861 R18 2.04398 0.00214 0.00000 -0.00258 -0.00168 2.04230 R19 2.73079 -0.00020 0.00000 0.00316 0.00324 2.73403 R20 2.06301 0.00035 0.00000 -0.00048 -0.00048 2.06253 R21 2.11995 -0.00004 0.00000 0.00089 0.00089 2.12084 R22 2.86512 0.00264 0.00000 -0.00674 -0.00680 2.85832 R23 2.13504 -0.00075 0.00000 -0.00177 -0.00025 2.13479 R24 2.05918 0.00001 0.00000 -0.00136 -0.00136 2.05782 R25 2.07240 0.00000 0.00000 -0.00217 -0.00217 2.07022 R26 2.77024 -0.00058 0.00000 0.00074 0.00118 2.77142 R27 2.71657 0.00166 0.00000 -0.01067 -0.00991 2.70666 R28 2.07413 -0.00021 0.00000 0.00176 0.00176 2.07589 A1 2.11151 0.00000 0.00000 0.00198 0.00026 2.11177 A2 2.05649 -0.00004 0.00000 -0.00168 -0.00083 2.05566 A3 2.10605 -0.00001 0.00000 -0.00048 0.00024 2.10629 A4 1.76832 -0.00074 0.00000 -0.04647 -0.04542 1.72290 A5 2.24389 0.00083 0.00000 -0.03657 -0.03819 2.20570 A6 2.00677 0.00038 0.00000 0.00096 0.00083 2.00759 A7 2.09017 0.00014 0.00000 0.01013 0.01019 2.10037 A8 1.94163 -0.00141 0.00000 0.03622 0.03642 1.97805 A9 1.50137 0.00179 0.00000 0.00611 0.00402 1.50539 A10 1.70690 -0.00254 0.00000 -0.00516 -0.00463 1.70227 A11 1.22737 0.00147 0.00000 0.04056 0.04033 1.26770 A12 2.04668 -0.00030 0.00000 -0.00770 -0.00703 2.03964 A13 1.53518 -0.00124 0.00000 0.01222 0.01325 1.54843 A14 1.84008 0.00050 0.00000 0.03649 0.03595 1.87603 A15 2.24945 -0.00115 0.00000 -0.00092 -0.00133 2.24812 A16 1.84533 0.00166 0.00000 -0.00081 -0.00031 1.84501 A17 1.63299 0.00148 0.00000 -0.00341 -0.00360 1.62939 A18 2.06102 -0.00052 0.00000 -0.01028 -0.01162 2.04940 A19 1.21476 0.00085 0.00000 0.00571 0.00724 1.22200 A20 2.20261 -0.00216 0.00000 -0.04924 -0.05048 2.15213 A21 2.05797 -0.00061 0.00000 0.00223 0.00232 2.06029 A22 1.95499 -0.00018 0.00000 0.00006 -0.00001 1.95498 A23 2.17171 -0.00014 0.00000 0.00068 0.00055 2.17226 A24 2.15068 0.00025 0.00000 -0.00083 -0.00074 2.14994 A25 1.67008 0.00092 0.00000 0.02959 0.02660 1.69668 A26 1.89628 -0.00289 0.00000 -0.00686 -0.00357 1.89271 A27 2.35405 -0.00121 0.00000 0.00051 0.00235 2.35640 A28 1.95021 0.00021 0.00000 -0.00320 -0.00350 1.94671 A29 1.91988 0.00001 0.00000 -0.00071 -0.00194 1.91795 A30 1.09423 0.00178 0.00000 -0.01191 -0.01375 1.08049 A31 1.60070 -0.00168 0.00000 -0.08999 -0.09240 1.50830 A32 1.98551 0.00195 0.00000 0.00794 0.00484 1.99035 A33 1.81346 -0.00227 0.00000 -0.03887 -0.03641 1.77705 A34 2.16257 -0.00383 0.00000 -0.00589 -0.00388 2.15869 A35 1.78493 0.00056 0.00000 0.00505 0.00383 1.78876 A36 1.87659 0.00096 0.00000 0.01191 0.01182 1.88841 A37 2.03858 0.00037 0.00000 0.00554 0.00643 2.04501 A38 1.86220 0.00002 0.00000 0.00168 0.00230 1.86451 A39 1.80828 -0.00042 0.00000 -0.00926 -0.01164 1.79664 A40 1.79589 0.00005 0.00000 -0.01116 -0.01162 1.78427 A41 2.07035 -0.00069 0.00000 0.00798 0.00898 2.07932 A42 1.87491 0.00082 0.00000 0.00549 0.00600 1.88091 A43 1.83655 0.00059 0.00000 -0.01567 -0.01586 1.82069 A44 1.90927 -0.00042 0.00000 0.00983 0.00898 1.91825 A45 2.03213 -0.00009 0.00000 0.01007 0.00968 2.04181 A46 1.74373 0.00088 0.00000 -0.01459 -0.01553 1.72820 A47 2.11884 -0.00143 0.00000 0.02282 0.02349 2.14234 A48 1.79323 0.00065 0.00000 -0.01600 -0.01462 1.77861 A49 1.88823 -0.00142 0.00000 -0.07859 -0.07730 1.81093 A50 1.90107 0.00058 0.00000 -0.00133 -0.00090 1.90017 A51 1.87248 0.00056 0.00000 0.00881 0.00879 1.88127 A52 2.03142 0.00000 0.00000 -0.00073 -0.00078 2.03064 A53 1.85184 0.00068 0.00000 -0.00757 -0.01028 1.84155 A54 1.85937 -0.00049 0.00000 -0.00088 -0.00005 1.85932 A55 1.93961 -0.00123 0.00000 0.00066 0.00185 1.94146 A56 1.85930 -0.00004 0.00000 0.01318 0.00804 1.86734 A57 1.88421 0.00053 0.00000 -0.00406 -0.00657 1.87764 D1 -1.15000 -0.00002 0.00000 -0.04123 -0.03912 -1.18912 D2 -1.07684 -0.00091 0.00000 -0.10315 -0.10080 -1.17764 D3 3.03770 0.00198 0.00000 -0.05520 -0.05404 2.98366 D4 0.45373 0.00168 0.00000 -0.05874 -0.05895 0.39478 D5 1.84774 -0.00037 0.00000 -0.04268 -0.04173 1.80601 D6 1.92090 -0.00126 0.00000 -0.10459 -0.10341 1.81749 D7 -0.24774 0.00163 0.00000 -0.05664 -0.05665 -0.30439 D8 -2.83171 0.00134 0.00000 -0.06018 -0.06156 -2.89328 D9 -0.02226 -0.00110 0.00000 0.00868 0.00840 -0.01386 D10 3.00669 -0.00177 0.00000 0.00774 0.00642 3.01312 D11 -3.01593 -0.00074 0.00000 0.01025 0.01118 -3.00475 D12 0.01303 -0.00141 0.00000 0.00931 0.00920 0.02222 D13 0.66494 0.00285 0.00000 0.10260 0.10280 0.76774 D14 -1.31345 0.00319 0.00000 0.09297 0.09483 -1.21862 D15 2.80603 0.00217 0.00000 0.09395 0.09373 2.89976 D16 0.82765 0.00251 0.00000 0.08431 0.08575 0.91340 D17 -1.42195 0.00239 0.00000 0.09266 0.09285 -1.32910 D18 2.88285 0.00273 0.00000 0.08302 0.08487 2.96772 D19 1.68759 0.00243 0.00000 0.01506 0.01396 1.70155 D20 -2.31153 0.00076 0.00000 -0.02134 -0.02109 -2.33262 D21 -0.28279 0.00125 0.00000 -0.02877 -0.02765 -0.31044 D22 0.10949 -0.00187 0.00000 0.07823 0.07877 0.18826 D23 -1.75019 -0.00296 0.00000 0.09792 0.09997 -1.65021 D24 2.51086 -0.00343 0.00000 0.10498 0.10608 2.61694 D25 1.86823 -0.00170 0.00000 0.02853 0.02886 1.89710 D26 0.00855 -0.00279 0.00000 0.04822 0.05007 0.05862 D27 -2.01358 -0.00327 0.00000 0.05528 0.05617 -1.95741 D28 2.27249 -0.00026 0.00000 0.05380 0.05344 2.32593 D29 0.41281 -0.00135 0.00000 0.07348 0.07465 0.48746 D30 -1.60933 -0.00183 0.00000 0.08055 0.08075 -1.52857 D31 -2.46210 -0.00239 0.00000 0.07177 0.07120 -2.39090 D32 1.96141 -0.00348 0.00000 0.09145 0.09241 2.05381 D33 -0.06073 -0.00396 0.00000 0.09852 0.09851 0.03778 D34 1.18611 -0.00069 0.00000 0.00912 0.00752 1.19363 D35 -1.84443 -0.00001 0.00000 0.00993 0.00937 -1.83506 D36 1.48167 -0.00117 0.00000 -0.02051 -0.02290 1.45877 D37 -1.54887 -0.00049 0.00000 -0.01969 -0.02104 -1.56991 D38 2.80809 0.00021 0.00000 0.01458 0.01355 2.82163 D39 -0.22245 0.00089 0.00000 0.01540 0.01540 -0.20705 D40 -0.88468 0.00004 0.00000 0.01627 0.01568 -0.86900 D41 2.36796 0.00072 0.00000 0.01708 0.01754 2.38550 D42 -1.49961 0.00221 0.00000 0.10298 0.10292 -1.39669 D43 0.42680 0.00243 0.00000 0.09047 0.08915 0.51595 D44 2.53490 0.00342 0.00000 0.10329 0.10358 2.63848 D45 -1.82187 0.00363 0.00000 0.09078 0.08981 -1.73206 D46 0.36381 0.00336 0.00000 0.10747 0.10823 0.47204 D47 2.29022 0.00358 0.00000 0.09496 0.09446 2.38468 D48 -2.52770 -0.00243 0.00000 0.02317 0.02283 -2.50487 D49 -0.53161 -0.00215 0.00000 0.01346 0.01345 -0.51815 D50 1.44444 -0.00140 0.00000 0.01625 0.01603 1.46047 D51 2.07610 -0.00173 0.00000 0.01267 0.01136 2.08745 D52 -2.21099 -0.00144 0.00000 0.00296 0.00198 -2.20902 D53 -0.23494 -0.00070 0.00000 0.00576 0.00455 -0.23039 D54 1.60395 -0.00318 0.00000 0.01010 0.01115 1.61509 D55 -2.68314 -0.00289 0.00000 0.00038 0.00177 -2.68138 D56 -0.70709 -0.00214 0.00000 0.00318 0.00434 -0.70275 D57 0.13441 -0.00289 0.00000 0.02360 0.02344 0.15785 D58 2.13050 -0.00261 0.00000 0.01388 0.01406 2.14456 D59 -2.17663 -0.00186 0.00000 0.01668 0.01664 -2.16000 D60 0.62632 0.00346 0.00000 -0.01367 -0.01266 0.61366 D61 -2.92642 0.00027 0.00000 -0.02544 -0.02366 -2.95008 D62 0.43179 -0.00162 0.00000 -0.11317 -0.11406 0.31773 D63 2.65659 0.00062 0.00000 -0.09102 -0.09293 2.56366 D64 -1.51201 -0.00008 0.00000 -0.07391 -0.07572 -1.58774 D65 -1.15725 -0.00750 0.00000 -0.12007 -0.11798 -1.27523 D66 1.06755 -0.00526 0.00000 -0.09792 -0.09685 0.97070 D67 -3.10106 -0.00596 0.00000 -0.08081 -0.07964 3.10249 D68 2.39047 -0.00438 0.00000 -0.10803 -0.10682 2.28366 D69 -1.66791 -0.00214 0.00000 -0.08587 -0.08570 -1.75361 D70 0.44667 -0.00283 0.00000 -0.06876 -0.06848 0.37819 D71 1.54058 0.00115 0.00000 0.16551 0.16358 1.70417 D72 -3.10203 0.00410 0.00000 0.14321 0.14244 -2.95958 D73 -0.26657 0.00140 0.00000 0.13493 0.13546 -0.13111 D74 0.38561 -0.00147 0.00000 0.03526 0.03412 0.41972 D75 1.45854 -0.00580 0.00000 0.10168 0.09974 1.55828 D76 -2.52280 0.00173 0.00000 -0.02711 -0.02440 -2.54720 D77 -0.45292 0.00324 0.00000 -0.03123 -0.03125 -0.48417 D78 1.84846 -0.00045 0.00000 -0.02830 -0.02658 1.82188 D79 -0.95647 0.00260 0.00000 -0.05613 -0.05582 -1.01228 D80 1.02245 0.00265 0.00000 -0.05576 -0.05643 0.96602 D81 2.97118 0.00348 0.00000 -0.07651 -0.07630 2.89489 D82 3.03429 0.00303 0.00000 -0.06154 -0.06100 2.97330 D83 -1.26997 0.00309 0.00000 -0.06117 -0.06161 -1.33158 D84 0.67876 0.00392 0.00000 -0.08192 -0.08148 0.59728 D85 1.01038 0.00276 0.00000 -0.05618 -0.05606 0.95432 D86 2.98930 0.00282 0.00000 -0.05581 -0.05667 2.93263 D87 -1.34516 0.00365 0.00000 -0.07656 -0.07654 -1.42169 D88 -0.57376 0.00326 0.00000 -0.05093 -0.04837 -0.62213 D89 -2.49588 0.00235 0.00000 -0.03029 -0.02678 -2.52266 D90 1.59560 0.00331 0.00000 -0.04331 -0.04091 1.55469 D91 -2.03746 -0.00048 0.00000 -0.15270 -0.15288 -2.19035 D92 -0.02671 0.00080 0.00000 -0.14701 -0.14840 -0.17511 D93 2.04146 -0.00052 0.00000 -0.15042 -0.15134 1.89011 D94 2.33980 -0.00119 0.00000 0.10766 0.10718 2.44698 D95 0.30968 -0.00246 0.00000 0.10870 0.10913 0.41881 D96 -1.70465 -0.00164 0.00000 0.11368 0.11405 -1.59061 Item Value Threshold Converged? Maximum Force 0.004201 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.355633 0.001800 NO RMS Displacement 0.072957 0.001200 NO Predicted change in Energy=-2.901920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658786 0.372138 1.412250 2 6 0 -1.042042 1.189598 0.290264 3 6 0 -1.052265 -1.463390 0.010452 4 6 0 -0.638923 -1.007932 1.314559 5 1 0 -0.253923 0.872130 2.288650 6 1 0 -0.255665 -1.667683 2.075623 7 6 0 0.638021 0.792369 -0.991174 8 1 0 0.142998 1.444287 -1.708512 9 6 0 0.695959 -0.652910 -0.775259 10 1 0 1.004041 -1.360154 -1.532155 11 1 0 -0.890905 -2.420621 -0.451202 12 1 0 -1.172269 2.240454 0.512847 13 6 0 -2.377958 -0.724914 -0.290461 14 1 0 -3.145117 -1.279414 -0.833827 15 1 0 -2.876004 -0.535823 0.697340 16 6 0 -1.908347 0.606607 -0.833001 17 1 0 -1.250340 0.233773 -1.672167 18 1 0 -2.569722 1.296109 -1.355476 19 6 0 2.485789 0.362547 0.302646 20 1 0 2.637776 0.707382 1.331307 21 8 0 1.762153 1.397774 -0.442669 22 8 0 1.604442 -0.765693 0.345066 23 1 0 3.392595 0.137618 -0.275150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440132 0.000000 3 C 2.342867 2.667723 0.000000 4 C 1.383666 2.457809 1.441870 0.000000 5 H 1.087191 2.171512 3.358897 2.152141 0.000000 6 H 2.182531 3.459763 2.222890 1.077672 2.548732 7 C 2.763105 2.149997 2.991450 3.191876 3.399879 8 H 3.395808 2.337582 3.583026 3.970357 4.057365 9 C 2.769702 2.747876 2.080987 2.505053 3.551839 10 H 3.799388 3.742847 2.572681 3.305627 4.600447 11 H 3.365388 3.688672 1.074920 2.275324 4.330675 12 H 2.136164 1.082035 3.739688 3.388098 2.422632 13 C 2.656746 2.405675 1.547048 2.383365 3.703227 14 H 3.735550 3.432569 2.264219 3.312140 4.768439 15 H 2.500309 2.550726 2.158291 2.368201 3.374894 16 C 2.580218 1.533651 2.393570 2.971562 3.542926 17 H 3.143678 2.192744 2.398083 3.291838 4.133815 18 H 3.487937 2.248023 3.432677 4.020656 4.338472 19 C 3.334616 3.623501 3.992149 3.558933 3.421975 20 H 3.314552 3.854525 4.480325 3.698559 3.050503 21 O 3.217700 2.905862 4.038876 3.826282 3.435253 22 O 2.748771 3.290904 2.767099 2.455867 3.148572 23 H 4.394997 4.592642 4.733030 4.482476 4.517706 6 7 8 9 10 6 H 0.000000 7 C 4.031846 0.000000 8 H 4.915585 1.088402 0.000000 9 C 3.172205 1.462466 2.361136 0.000000 10 H 3.833732 2.249441 2.938943 1.080741 0.000000 11 H 2.712064 3.598957 4.193721 2.397489 2.425669 12 H 4.307664 2.763364 2.701526 3.677098 4.677899 13 C 3.315312 3.448083 3.615456 3.112745 3.658312 14 H 4.118809 4.316154 4.358363 3.892276 4.208288 15 H 3.169692 4.118683 4.338587 3.865382 4.550266 16 C 4.045225 2.558030 2.382487 2.893463 3.583150 17 H 4.318663 2.083672 1.846093 2.319210 2.764496 18 H 5.090321 3.267428 2.739606 3.847077 4.456313 19 C 3.844588 2.296294 3.271634 2.323042 2.920578 20 H 3.816666 3.065968 4.000930 3.171540 3.891428 21 O 4.450889 1.389620 2.055768 2.335099 3.060699 22 O 2.696000 2.268714 3.352165 1.446785 2.058598 23 H 4.700537 2.920456 3.784414 2.854275 3.086839 11 12 13 14 15 11 H 0.000000 12 H 4.768037 0.000000 13 C 2.261102 3.300363 0.000000 14 H 2.555431 4.253838 1.091444 0.000000 15 H 2.968540 3.262585 1.122300 1.723318 0.000000 16 C 3.216375 2.241109 1.512558 2.255367 2.140899 17 H 2.943766 2.967685 2.024775 2.565683 2.974832 18 H 4.177346 2.517000 2.292502 2.690078 2.768364 19 C 4.440313 4.117294 5.019002 5.974506 5.450842 20 H 5.041164 4.187676 5.462526 6.486680 5.687639 21 O 4.649616 3.199055 4.655050 5.603717 5.152758 22 O 3.098320 4.095753 4.032997 4.920570 4.500148 23 H 4.992390 5.087322 5.834679 6.712807 6.379231 16 17 18 19 20 16 C 0.000000 17 H 1.129681 0.000000 18 H 1.088950 1.723258 0.000000 19 C 4.545073 4.227900 5.401768 0.000000 20 H 5.036031 4.935850 5.889264 1.095516 0.000000 21 O 3.775032 3.455674 4.428170 1.466573 2.095315 22 O 3.951042 3.635649 4.956462 1.432305 2.051926 23 H 5.350806 4.849511 6.169151 1.098516 1.864159 21 22 23 21 O 0.000000 22 O 2.307810 0.000000 23 H 2.067461 2.097172 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560231 -0.286995 1.449684 2 6 0 -0.777304 1.030860 0.911059 3 6 0 -1.302910 -1.087250 -0.623247 4 6 0 -0.808948 -1.416842 0.690662 5 1 0 -0.065927 -0.364830 2.414873 6 1 0 -0.561221 -2.421179 0.992850 7 6 0 0.793543 1.045646 -0.556834 8 1 0 0.434658 2.040451 -0.814098 9 6 0 0.569499 -0.301889 -1.079098 10 1 0 0.734268 -0.580123 -2.110329 11 1 0 -1.330651 -1.700201 -1.505842 12 1 0 -0.700828 1.837002 1.628754 13 6 0 -2.459810 -0.085435 -0.396737 14 1 0 -3.320099 -0.158287 -1.064454 15 1 0 -2.911622 -0.330994 0.600821 16 6 0 -1.740380 1.238466 -0.264301 17 1 0 -1.167367 1.226785 -1.237799 18 1 0 -2.255142 2.196558 -0.318068 19 6 0 2.522538 -0.274545 0.178445 20 1 0 2.738631 -0.517444 1.224609 21 8 0 2.013891 1.099072 0.105692 22 8 0 1.438731 -1.107543 -0.249313 23 1 0 3.368347 -0.332069 -0.520150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1263769 1.0710936 0.9522621 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3114874688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 0.028078 0.002029 -0.011819 Ang= 3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660448068613E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 1.0018 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 -0.000847831 -0.000006698 0.003231026 2 6 0.020509273 -0.007343219 -0.016484631 3 6 0.022401621 0.013186788 -0.000597462 4 6 0.000081946 0.005599501 -0.001285785 5 1 -0.002214274 -0.000067064 0.000820845 6 1 0.002555683 0.000368330 -0.000964911 7 6 -0.025879471 0.007504973 0.026332586 8 1 0.011753822 -0.006479509 -0.003047761 9 6 -0.014545020 -0.000925629 0.002715606 10 1 -0.010026064 -0.000946934 -0.000916950 11 1 -0.001633369 -0.004112140 0.006948602 12 1 0.006216623 0.002595563 -0.007917233 13 6 -0.004045245 -0.005646253 0.005291488 14 1 0.006184098 -0.000837051 -0.008747812 15 1 -0.006110534 -0.003734554 -0.002430788 16 6 0.011374842 -0.005765847 -0.002688812 17 1 -0.008488826 0.012567763 -0.010847617 18 1 -0.008976511 -0.000264236 0.011147865 19 6 -0.001635924 0.003582368 0.000498738 20 1 -0.000512717 0.000351234 0.000003474 21 8 -0.000525297 -0.000310850 0.004399296 22 8 0.004076864 -0.008866720 -0.006199054 23 1 0.000286309 -0.000449816 0.000739290 ------------------------------------------------------------------- Cartesian Forces: Max 0.026332586 RMS 0.008278089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018605568 RMS 0.002884821 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00313 0.00432 0.00679 0.00796 0.00846 Eigenvalues --- 0.01056 0.01194 0.01320 0.01550 0.01602 Eigenvalues --- 0.01834 0.01960 0.02217 0.02309 0.02704 Eigenvalues --- 0.02761 0.03530 0.03926 0.04091 0.04391 Eigenvalues --- 0.04502 0.04784 0.05023 0.05255 0.05713 Eigenvalues --- 0.05823 0.06233 0.06529 0.07163 0.07500 Eigenvalues --- 0.08397 0.08515 0.08894 0.10025 0.10362 Eigenvalues --- 0.10387 0.11804 0.18090 0.19362 0.20996 Eigenvalues --- 0.21607 0.23024 0.23738 0.24572 0.25108 Eigenvalues --- 0.25146 0.26101 0.26435 0.26732 0.27475 Eigenvalues --- 0.27780 0.29023 0.30250 0.30794 0.32003 Eigenvalues --- 0.33813 0.34314 0.41850 0.54255 0.54864 Eigenvalues --- 0.609661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D66 D47 D69 D63 D46 1 0.20445 -0.20034 0.19417 0.19288 -0.18873 D45 D44 D43 D71 D65 1 -0.18413 -0.17251 -0.15159 -0.15144 0.14703 RFO step: Lambda0=2.284963219D-02 Lambda=-8.94908833D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.08399641 RMS(Int)= 0.00564815 Iteration 2 RMS(Cart)= 0.00679193 RMS(Int)= 0.00169471 Iteration 3 RMS(Cart)= 0.00003456 RMS(Int)= 0.00169454 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00169454 Iteration 1 RMS(Cart)= 0.00025383 RMS(Int)= 0.00015448 Iteration 2 RMS(Cart)= 0.00009324 RMS(Int)= 0.00017151 Iteration 3 RMS(Cart)= 0.00003989 RMS(Int)= 0.00018887 Iteration 4 RMS(Cart)= 0.00002005 RMS(Int)= 0.00019927 Iteration 5 RMS(Cart)= 0.00001104 RMS(Int)= 0.00020519 Iteration 6 RMS(Cart)= 0.00000628 RMS(Int)= 0.00020855 Iteration 7 RMS(Cart)= 0.00000360 RMS(Int)= 0.00021046 Iteration 8 RMS(Cart)= 0.00000207 RMS(Int)= 0.00021155 Iteration 9 RMS(Cart)= 0.00000118 RMS(Int)= 0.00021217 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00021252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72145 0.00085 0.00000 0.02017 0.01939 2.74085 R2 2.61475 -0.00297 0.00000 -0.01055 -0.01129 2.60346 R3 2.05449 -0.00019 0.00000 -0.00062 -0.00062 2.05387 R4 4.06291 -0.01861 0.00000 0.00000 0.00001 4.06292 R5 4.41739 -0.00768 0.00000 0.06201 0.06156 4.47895 R6 2.04475 0.00014 0.00000 -0.00160 -0.00160 2.04315 R7 2.89818 0.00230 0.00000 0.00302 0.00361 2.90179 R8 2.72474 -0.00050 0.00000 0.01333 0.01349 2.73823 R9 3.93250 -0.01408 0.00000 0.00000 -0.00001 3.93249 R10 4.86166 -0.00818 0.00000 0.06277 0.06472 4.92638 R11 2.03130 0.00043 0.00000 -0.00403 -0.00403 2.02727 R12 2.92350 0.00048 0.00000 0.00555 0.00528 2.92877 R13 2.03651 0.00000 0.00000 -0.00199 -0.00199 2.03452 R14 2.05678 0.00058 0.00000 0.00561 0.00671 2.06350 R15 2.76366 0.00008 0.00000 0.01451 0.01322 2.77688 R16 2.62600 0.00043 0.00000 -0.00395 -0.00468 2.62132 R17 3.48861 -0.00020 0.00000 -0.19355 -0.19368 3.29493 R18 2.04230 0.00250 0.00000 0.00398 0.00707 2.04937 R19 2.73403 -0.00134 0.00000 0.00310 0.00327 2.73730 R20 2.06253 0.00043 0.00000 -0.00159 -0.00159 2.06095 R21 2.12084 -0.00006 0.00000 0.00114 0.00114 2.12198 R22 2.85832 0.00484 0.00000 -0.00154 -0.00039 2.85793 R23 2.13479 -0.00045 0.00000 0.00114 0.00191 2.13670 R24 2.05782 -0.00006 0.00000 -0.00025 -0.00025 2.05757 R25 2.07022 0.00004 0.00000 0.00165 0.00165 2.07187 R26 2.77142 -0.00050 0.00000 -0.00433 -0.00354 2.76789 R27 2.70666 0.00205 0.00000 0.00578 0.00695 2.71361 R28 2.07589 -0.00006 0.00000 -0.00195 -0.00195 2.07394 A1 2.11177 0.00022 0.00000 0.00597 0.00446 2.11623 A2 2.05566 -0.00020 0.00000 -0.00766 -0.00695 2.04870 A3 2.10629 -0.00008 0.00000 0.00153 0.00210 2.10839 A4 1.72290 -0.00061 0.00000 0.04384 0.04477 1.76767 A5 2.20570 0.00063 0.00000 0.03763 0.03392 2.23961 A6 2.00759 0.00062 0.00000 -0.00686 -0.00812 1.99947 A7 2.10037 -0.00006 0.00000 -0.01675 -0.01623 2.08414 A8 1.97805 -0.00199 0.00000 -0.01252 -0.01205 1.96600 A9 1.50539 0.00212 0.00000 -0.00390 -0.00566 1.49972 A10 1.70227 -0.00264 0.00000 0.03512 0.03620 1.73846 A11 1.26770 0.00158 0.00000 -0.04895 -0.04814 1.21956 A12 2.03964 -0.00032 0.00000 0.00708 0.00783 2.04748 A13 1.54843 -0.00237 0.00000 -0.01590 -0.01466 1.53377 A14 1.87603 -0.00066 0.00000 -0.05767 -0.05838 1.81765 A15 2.24812 -0.00135 0.00000 0.02195 0.02085 2.26897 A16 1.84501 0.00267 0.00000 -0.02646 -0.02492 1.82010 A17 1.62939 0.00191 0.00000 -0.01035 -0.01113 1.61826 A18 2.04940 -0.00024 0.00000 0.02927 0.02820 2.07760 A19 1.22200 0.00131 0.00000 -0.01684 -0.01256 1.20944 A20 2.15213 -0.00202 0.00000 0.09331 0.09008 2.24221 A21 2.06029 -0.00121 0.00000 0.00683 0.00681 2.06710 A22 1.95498 0.00045 0.00000 -0.00989 -0.01076 1.94421 A23 2.17226 -0.00060 0.00000 0.00972 0.00964 2.18191 A24 2.14994 0.00006 0.00000 0.00399 0.00420 2.15414 A25 1.69668 -0.00038 0.00000 -0.03425 -0.03764 1.65904 A26 1.89271 -0.00270 0.00000 0.00526 0.00912 1.90183 A27 2.35640 -0.00176 0.00000 -0.01707 -0.01521 2.34119 A28 1.94671 -0.00015 0.00000 0.01733 0.01712 1.96383 A29 1.91795 0.00095 0.00000 -0.00134 -0.00275 1.91519 A30 1.08049 0.00163 0.00000 0.00433 0.00284 1.08333 A31 1.50830 -0.00092 0.00000 0.07223 0.06952 1.57782 A32 1.99035 0.00304 0.00000 -0.00269 -0.00767 1.98268 A33 1.77705 -0.00310 0.00000 0.04359 0.04640 1.82345 A34 2.15869 -0.00428 0.00000 -0.01933 -0.01599 2.14270 A35 1.78876 0.00095 0.00000 -0.01546 -0.01705 1.77170 A36 1.88841 0.00130 0.00000 -0.03660 -0.03825 1.85016 A37 2.04501 0.00105 0.00000 0.00005 0.00232 2.04732 A38 1.86451 -0.00024 0.00000 0.00108 0.00074 1.86525 A39 1.79664 -0.00155 0.00000 -0.00156 -0.00468 1.79196 A40 1.78427 0.00006 0.00000 -0.00109 -0.00165 1.78262 A41 2.07932 -0.00009 0.00000 0.00932 0.00949 2.08882 A42 1.88091 0.00087 0.00000 -0.00950 -0.00777 1.87314 A43 1.82069 0.00089 0.00000 0.00358 0.00420 1.82489 A44 1.91825 -0.00109 0.00000 -0.00966 -0.00990 1.90835 A45 2.04181 0.00020 0.00000 0.00188 0.00201 2.04382 A46 1.72820 0.00145 0.00000 -0.00024 -0.00117 1.72703 A47 2.14234 -0.00199 0.00000 0.00019 0.00021 2.14255 A48 1.77861 0.00067 0.00000 0.00165 0.00171 1.78032 A49 1.81093 -0.00031 0.00000 0.05488 0.05651 1.86744 A50 1.90017 0.00042 0.00000 0.00171 0.00166 1.90183 A51 1.88127 0.00017 0.00000 -0.00514 -0.00541 1.87586 A52 2.03064 -0.00002 0.00000 0.00073 0.00067 2.03131 A53 1.84155 0.00127 0.00000 0.01014 0.00713 1.84868 A54 1.85932 -0.00068 0.00000 -0.00020 0.00124 1.86057 A55 1.94146 -0.00099 0.00000 -0.00585 -0.00428 1.93718 A56 1.86734 -0.00101 0.00000 0.00296 -0.00364 1.86370 A57 1.87764 -0.00039 0.00000 0.01757 0.01459 1.89223 D1 -1.18912 -0.00023 0.00000 0.01784 0.02057 -1.16855 D2 -1.17764 -0.00061 0.00000 0.09385 0.09632 -1.08132 D3 2.98366 0.00225 0.00000 0.00807 0.01006 2.99372 D4 0.39478 0.00188 0.00000 0.03633 0.03679 0.43157 D5 1.80601 -0.00079 0.00000 0.01672 0.01773 1.82374 D6 1.81749 -0.00117 0.00000 0.09273 0.09348 1.91097 D7 -0.30439 0.00169 0.00000 0.00695 0.00722 -0.29718 D8 -2.89328 0.00133 0.00000 0.03521 0.03395 -2.85933 D9 -0.01386 -0.00172 0.00000 0.01453 0.01402 0.00016 D10 3.01312 -0.00261 0.00000 0.05094 0.04871 3.06183 D11 -3.00475 -0.00114 0.00000 0.01644 0.01771 -2.98704 D12 0.02222 -0.00202 0.00000 0.05285 0.05239 0.07462 D13 0.76774 0.00202 0.00000 -0.11680 -0.11584 0.65190 D14 -1.21862 0.00191 0.00000 -0.10244 -0.09961 -1.31823 D15 2.89976 0.00149 0.00000 -0.10400 -0.10371 2.79606 D16 0.91340 0.00138 0.00000 -0.08964 -0.08748 0.82592 D17 -1.32910 0.00179 0.00000 -0.09990 -0.09940 -1.42850 D18 2.96772 0.00169 0.00000 -0.08554 -0.08318 2.88455 D19 1.70155 0.00237 0.00000 -0.05758 -0.05858 1.64297 D20 -2.33262 0.00098 0.00000 -0.00190 -0.00109 -2.33371 D21 -0.31044 0.00139 0.00000 -0.00421 -0.00400 -0.31444 D22 0.18826 -0.00185 0.00000 -0.04491 -0.04489 0.14338 D23 -1.65021 -0.00348 0.00000 -0.04272 -0.04182 -1.69203 D24 2.61694 -0.00367 0.00000 -0.03895 -0.03803 2.57891 D25 1.89710 -0.00132 0.00000 0.00336 0.00313 1.90022 D26 0.05862 -0.00295 0.00000 0.00555 0.00620 0.06482 D27 -1.95741 -0.00314 0.00000 0.00932 0.00998 -1.94743 D28 2.32593 -0.00034 0.00000 -0.02556 -0.02759 2.29835 D29 0.48746 -0.00196 0.00000 -0.02337 -0.02452 0.46294 D30 -1.52857 -0.00215 0.00000 -0.01960 -0.02073 -1.54931 D31 -2.39090 -0.00251 0.00000 -0.01176 -0.01234 -2.40323 D32 2.05381 -0.00413 0.00000 -0.00957 -0.00927 2.04455 D33 0.03778 -0.00432 0.00000 -0.00579 -0.00549 0.03230 D34 1.19363 -0.00110 0.00000 -0.01728 -0.01891 1.17472 D35 -1.83506 -0.00018 0.00000 -0.05361 -0.05339 -1.88844 D36 1.45877 -0.00158 0.00000 0.01915 0.01453 1.47331 D37 -1.56991 -0.00065 0.00000 -0.01718 -0.01994 -1.58985 D38 2.82163 -0.00058 0.00000 -0.04284 -0.04522 2.77642 D39 -0.20705 0.00034 0.00000 -0.07916 -0.07970 -0.28674 D40 -0.86900 -0.00046 0.00000 -0.03971 -0.04121 -0.91021 D41 2.38550 0.00046 0.00000 -0.07604 -0.07569 2.30981 D42 -1.39669 0.00159 0.00000 -0.12838 -0.12864 -1.52533 D43 0.51595 0.00215 0.00000 -0.12345 -0.12601 0.38994 D44 2.63848 0.00304 0.00000 -0.14927 -0.14882 2.48967 D45 -1.73206 0.00360 0.00000 -0.14434 -0.14619 -1.87825 D46 0.47204 0.00332 0.00000 -0.16295 -0.16166 0.31038 D47 2.38468 0.00388 0.00000 -0.15803 -0.15903 2.22565 D48 -2.50487 -0.00300 0.00000 0.04297 0.04213 -2.46274 D49 -0.51815 -0.00251 0.00000 0.04238 0.04186 -0.47629 D50 1.46047 -0.00229 0.00000 0.03155 0.03152 1.49199 D51 2.08745 -0.00162 0.00000 0.06630 0.06439 2.15184 D52 -2.20902 -0.00113 0.00000 0.06572 0.06412 -2.14489 D53 -0.23039 -0.00091 0.00000 0.05489 0.05378 -0.17661 D54 1.61509 -0.00310 0.00000 0.07844 0.08261 1.69770 D55 -2.68138 -0.00261 0.00000 0.07785 0.08235 -2.59903 D56 -0.70275 -0.00240 0.00000 0.06702 0.07200 -0.63075 D57 0.15785 -0.00313 0.00000 0.05289 0.05241 0.21026 D58 2.14456 -0.00264 0.00000 0.05231 0.05214 2.19671 D59 -2.16000 -0.00242 0.00000 0.04148 0.04180 -2.11820 D60 0.61366 0.00270 0.00000 0.01585 0.01551 0.62917 D61 -2.95008 -0.00010 0.00000 0.01424 0.01413 -2.93595 D62 0.31773 -0.00119 0.00000 0.13481 0.13295 0.45068 D63 2.56366 0.00095 0.00000 0.17171 0.16798 2.73164 D64 -1.58774 0.00071 0.00000 0.09369 0.09146 -1.49628 D65 -1.27523 -0.00700 0.00000 0.12665 0.12802 -1.14721 D66 0.97070 -0.00486 0.00000 0.16355 0.16305 1.13375 D67 3.10249 -0.00511 0.00000 0.08553 0.08653 -3.09417 D68 2.28366 -0.00406 0.00000 0.12499 0.12587 2.40953 D69 -1.75361 -0.00192 0.00000 0.16189 0.16091 -1.59270 D70 0.37819 -0.00217 0.00000 0.08387 0.08438 0.46257 D71 1.70417 -0.00038 0.00000 -0.19128 -0.19349 1.51068 D72 -2.95958 0.00359 0.00000 -0.14714 -0.14758 -3.10716 D73 -0.13111 0.00089 0.00000 -0.15367 -0.15315 -0.28427 D74 0.41972 -0.00130 0.00000 0.00525 0.00536 0.42508 D75 1.55828 -0.00712 0.00000 -0.06531 -0.06541 1.49288 D76 -2.54720 0.00090 0.00000 0.01245 0.01682 -2.53038 D77 -0.48417 0.00341 0.00000 0.01986 0.01900 -0.46516 D78 1.82188 -0.00038 0.00000 -0.03529 -0.03077 1.79111 D79 -1.01228 0.00367 0.00000 0.00956 0.01127 -1.00101 D80 0.96602 0.00325 0.00000 0.00016 0.00145 0.96748 D81 2.89489 0.00436 0.00000 0.00213 0.00282 2.89770 D82 2.97330 0.00375 0.00000 0.00349 0.00482 2.97812 D83 -1.33158 0.00333 0.00000 -0.00592 -0.00500 -1.33658 D84 0.59728 0.00444 0.00000 -0.00395 -0.00363 0.59365 D85 0.95432 0.00305 0.00000 0.00643 0.00712 0.96144 D86 2.93263 0.00264 0.00000 -0.00297 -0.00270 2.92993 D87 -1.42169 0.00374 0.00000 -0.00100 -0.00134 -1.42303 D88 -0.62213 0.00356 0.00000 -0.01690 -0.01642 -0.63855 D89 -2.52266 0.00227 0.00000 -0.01793 -0.01767 -2.54032 D90 1.55469 0.00363 0.00000 -0.01862 -0.01806 1.53663 D91 -2.19035 0.00013 0.00000 0.16015 0.15993 -2.03042 D92 -0.17511 0.00117 0.00000 0.16019 0.15811 -0.01700 D93 1.89011 0.00032 0.00000 0.15832 0.15728 2.04739 D94 2.44698 -0.00154 0.00000 -0.10141 -0.10151 2.34547 D95 0.41881 -0.00272 0.00000 -0.10599 -0.10439 0.31442 D96 -1.59061 -0.00215 0.00000 -0.10857 -0.10773 -1.69834 Item Value Threshold Converged? Maximum Force 0.005475 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.427038 0.001800 NO RMS Displacement 0.084561 0.001200 NO Predicted change in Energy= 1.038113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614516 0.295112 1.413036 2 6 0 -0.960904 1.159599 0.301136 3 6 0 -1.078984 -1.477435 -0.034897 4 6 0 -0.658897 -1.076596 1.292690 5 1 0 -0.183946 0.762820 2.294585 6 1 0 -0.349060 -1.773711 2.052392 7 6 0 0.638351 0.738783 -1.072840 8 1 0 0.093715 1.326201 -1.814916 9 6 0 0.709873 -0.693771 -0.753470 10 1 0 1.116540 -1.428523 -1.439661 11 1 0 -0.938372 -2.407147 -0.551360 12 1 0 -1.028805 2.209082 0.552022 13 6 0 -2.393802 -0.692301 -0.273265 14 1 0 -3.199085 -1.211517 -0.794182 15 1 0 -2.848436 -0.503933 0.736063 16 6 0 -1.896515 0.636009 -0.798154 17 1 0 -1.279171 0.261396 -1.668221 18 1 0 -2.550340 1.361184 -1.279985 19 6 0 2.440516 0.464892 0.312793 20 1 0 2.457447 0.933361 1.303912 21 8 0 1.789883 1.374782 -0.632793 22 8 0 1.591207 -0.690005 0.396068 23 1 0 3.414810 0.205971 -0.121002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450394 0.000000 3 C 2.335415 2.660980 0.000000 4 C 1.377693 2.464743 1.449010 0.000000 5 H 1.086862 2.175990 3.353553 2.147748 0.000000 6 H 2.181576 3.470671 2.230996 1.076622 2.553411 7 C 2.818882 2.150003 2.989680 3.251797 3.466453 8 H 3.461850 2.370159 3.521941 3.999634 4.157222 9 C 2.725004 2.708999 2.080983 2.491357 3.494454 10 H 3.755709 3.747603 2.606929 3.277464 4.520823 11 H 3.356478 3.667279 1.072786 2.291068 4.326344 12 H 2.139220 1.081189 3.733283 3.388378 2.417020 13 C 2.642812 2.410948 1.549839 2.368500 3.687098 14 H 3.717760 3.439675 2.267610 3.290257 4.746530 15 H 2.467218 2.553287 2.161723 2.330635 3.336639 16 C 2.578584 1.535563 2.391144 2.972600 3.537515 17 H 3.152308 2.187791 2.394025 3.307863 4.141832 18 H 3.483717 2.250974 3.431165 4.017335 4.328441 19 C 3.251550 3.471658 4.034898 3.597603 3.302130 20 H 3.139463 3.569576 4.484495 3.708323 2.826213 21 O 3.336500 2.912963 4.089379 3.963996 3.583300 22 O 2.621048 3.153303 2.817038 2.452826 2.977623 23 H 4.312387 4.498275 4.799526 4.498732 4.369919 6 7 8 9 10 6 H 0.000000 7 C 4.129731 0.000000 8 H 4.976100 1.091955 0.000000 9 C 3.187549 1.469463 2.363600 0.000000 10 H 3.802837 2.249542 2.962346 1.084479 0.000000 11 H 2.743730 3.557368 4.074268 2.386047 2.443244 12 H 4.309966 2.753427 2.764403 3.626826 4.669205 13 C 3.280106 3.446922 3.555106 3.140606 3.771605 14 H 4.067147 4.313610 4.280705 3.943307 4.369021 15 H 3.097086 4.119970 4.302689 3.862164 4.616240 16 C 4.040666 2.551776 2.339056 2.926359 3.708413 17 H 4.341627 2.063799 1.743601 2.388600 2.940663 18 H 5.077197 3.255463 2.697851 3.889608 4.610202 19 C 3.977346 2.289715 3.282753 2.339773 2.899832 20 H 3.970509 2.999320 3.933019 3.151887 3.860534 21 O 4.658143 1.387142 2.068033 2.336641 2.993818 22 O 2.771726 2.259881 3.346045 1.448517 2.034851 23 H 4.775929 2.983053 3.892805 2.919971 3.113274 11 12 13 14 15 11 H 0.000000 12 H 4.747126 0.000000 13 C 2.266343 3.310943 0.000000 14 H 2.568914 4.268827 1.090605 0.000000 15 H 2.987981 3.271908 1.122905 1.721999 0.000000 16 C 3.199961 2.247322 1.512353 2.260543 2.135285 17 H 2.912841 2.964058 2.024313 2.572836 2.971346 18 H 4.162890 2.527894 2.292333 2.697344 2.762602 19 C 4.517992 3.890452 5.005317 5.986722 5.393588 20 H 5.112007 3.787711 5.353960 6.403035 5.526361 21 O 4.664010 3.169360 4.680311 5.621813 5.188192 22 O 3.200776 3.910689 4.040831 4.963423 4.456529 23 H 5.095467 4.920480 5.879630 6.797503 6.361350 16 17 18 19 20 16 C 0.000000 17 H 1.130692 0.000000 18 H 1.088818 1.725147 0.000000 19 C 4.480326 4.219229 5.314971 0.000000 20 H 4.843975 4.821558 5.651326 1.096388 0.000000 21 O 3.763331 3.425030 4.388231 1.464703 2.095547 22 O 3.917741 3.661356 4.916192 1.435983 2.051796 23 H 5.371559 4.942713 6.185528 1.097482 1.864409 21 22 23 21 O 0.000000 22 O 2.315463 0.000000 23 H 2.066019 2.096583 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554677 -0.462241 1.387185 2 6 0 -0.674268 0.927775 0.990705 3 6 0 -1.370970 -0.968109 -0.741647 4 6 0 -0.901691 -1.482642 0.529047 5 1 0 -0.050287 -0.672451 2.326692 6 1 0 -0.772463 -2.531900 0.732697 7 6 0 0.820812 1.056040 -0.549035 8 1 0 0.437880 2.053662 -0.773710 9 6 0 0.563334 -0.285102 -1.091589 10 1 0 0.810784 -0.563715 -2.110038 11 1 0 -1.430125 -1.446665 -1.699956 12 1 0 -0.511571 1.638439 1.789112 13 6 0 -2.471493 0.053357 -0.357644 14 1 0 -3.360586 0.091486 -0.988104 15 1 0 -2.894966 -0.278917 0.627841 16 6 0 -1.678429 1.315918 -0.104265 17 1 0 -1.141117 1.388288 -1.096497 18 1 0 -2.142794 2.297637 -0.026050 19 6 0 2.484847 -0.302609 0.243335 20 1 0 2.583883 -0.493096 1.318497 21 8 0 2.075210 1.089185 0.042192 22 8 0 1.397349 -1.106927 -0.238813 23 1 0 3.386104 -0.455142 -0.364067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1318033 1.0748112 0.9502203 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4973342425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999149 -0.038032 -0.001946 0.015840 Ang= -4.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.766999749566E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 0.001124627 0.003175260 0.003539783 2 6 0.020851184 -0.008553797 -0.021189788 3 6 0.027011899 0.014749640 0.000459871 4 6 -0.001172721 0.003498519 -0.000857420 5 1 -0.002765721 0.000071493 0.001226372 6 1 0.003530410 0.000122422 -0.001111383 7 6 -0.029725123 0.007598754 0.030446326 8 1 0.014137164 -0.006584462 -0.002257226 9 6 -0.014431822 0.000005721 0.000007871 10 1 -0.012950492 -0.001776852 -0.002083365 11 1 -0.002143052 -0.005239063 0.007444407 12 1 0.005479371 0.002363737 -0.008254465 13 6 -0.002758328 -0.004809860 0.005261754 14 1 0.006032080 -0.000779287 -0.009506837 15 1 -0.007158950 -0.003928633 -0.002488687 16 6 0.011136620 -0.005702587 -0.003315263 17 1 -0.008729389 0.012462392 -0.010616703 18 1 -0.008531183 -0.000181074 0.011545798 19 6 -0.001737250 0.002327732 -0.000888855 20 1 -0.000069854 0.000338393 -0.000073066 21 8 -0.002021656 0.000831755 0.006266888 22 8 0.004891958 -0.009474545 -0.003978400 23 1 0.000000227 -0.000515659 0.000422387 ------------------------------------------------------------------- Cartesian Forces: Max 0.030446326 RMS 0.009181502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020860755 RMS 0.003151160 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00351 0.00423 0.00683 0.00782 0.00873 Eigenvalues --- 0.01088 0.01185 0.01311 0.01543 0.01628 Eigenvalues --- 0.01815 0.01974 0.02214 0.02300 0.02703 Eigenvalues --- 0.02754 0.03511 0.03924 0.04062 0.04348 Eigenvalues --- 0.04450 0.04712 0.04924 0.05238 0.05707 Eigenvalues --- 0.05808 0.06163 0.06524 0.07171 0.07473 Eigenvalues --- 0.08247 0.08509 0.08903 0.09993 0.10279 Eigenvalues --- 0.10358 0.11734 0.17973 0.19182 0.20932 Eigenvalues --- 0.21406 0.22887 0.23830 0.24473 0.25109 Eigenvalues --- 0.25143 0.26087 0.26443 0.26723 0.27544 Eigenvalues --- 0.27866 0.28985 0.30139 0.30803 0.32336 Eigenvalues --- 0.33651 0.34270 0.41785 0.54133 0.54713 Eigenvalues --- 0.608791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D33 D32 D24 D84 D87 1 0.23348 0.20124 0.18765 -0.18361 -0.18164 D81 D88 D30 D27 D90 1 -0.16455 -0.15954 0.15931 0.15798 -0.15727 RFO step: Lambda0=2.317537439D-02 Lambda=-1.06941249D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.04885273 RMS(Int)= 0.00258478 Iteration 2 RMS(Cart)= 0.00268027 RMS(Int)= 0.00100960 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00100958 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100958 Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00001697 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00001883 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00002064 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00002169 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00002228 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00002260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74085 0.00100 0.00000 0.00588 0.00529 2.74614 R2 2.60346 -0.00063 0.00000 -0.00321 -0.00256 2.60091 R3 2.05387 -0.00007 0.00000 -0.00230 -0.00230 2.05157 R4 4.06292 -0.02086 0.00000 0.00000 0.00000 4.06292 R5 4.47895 -0.00968 0.00000 -0.01026 -0.01060 4.46835 R6 2.04315 0.00003 0.00000 -0.00261 -0.00261 2.04054 R7 2.90179 0.00206 0.00000 0.01092 0.00925 2.91104 R8 2.73823 -0.00035 0.00000 0.00568 0.00694 2.74518 R9 3.93249 -0.01554 0.00000 0.00000 0.00000 3.93249 R10 4.92638 -0.00979 0.00000 -0.14722 -0.14802 4.77836 R11 2.02727 0.00068 0.00000 0.00035 0.00035 2.02762 R12 2.92877 0.00053 0.00000 0.02174 0.02119 2.94996 R13 2.03452 0.00015 0.00000 -0.00198 -0.00198 2.03254 R14 2.06350 0.00008 0.00000 -0.00888 -0.00698 2.05652 R15 2.77688 -0.00033 0.00000 -0.00986 -0.00984 2.76704 R16 2.62132 -0.00031 0.00000 -0.00640 -0.00625 2.61506 R17 3.29493 -0.00026 0.00000 0.15393 0.15434 3.44927 R18 2.04937 0.00262 0.00000 -0.01785 -0.01635 2.03302 R19 2.73730 -0.00066 0.00000 -0.01172 -0.01176 2.72554 R20 2.06095 0.00046 0.00000 -0.00431 -0.00431 2.05664 R21 2.12198 0.00000 0.00000 -0.00018 -0.00018 2.12180 R22 2.85793 0.00440 0.00000 0.02033 0.02006 2.87799 R23 2.13670 -0.00024 0.00000 0.01059 0.01167 2.14837 R24 2.05757 -0.00011 0.00000 -0.00712 -0.00712 2.05045 R25 2.07187 0.00008 0.00000 0.00094 0.00094 2.07281 R26 2.76789 -0.00034 0.00000 0.00504 0.00519 2.77307 R27 2.71361 0.00149 0.00000 0.01216 0.01210 2.72571 R28 2.07394 -0.00005 0.00000 -0.00009 -0.00009 2.07385 A1 2.11623 -0.00012 0.00000 0.00520 0.00315 2.11938 A2 2.04870 0.00001 0.00000 -0.00390 -0.00365 2.04505 A3 2.10839 0.00006 0.00000 0.00635 0.00663 2.11502 A4 1.76767 -0.00065 0.00000 -0.03750 -0.03665 1.73102 A5 2.23961 0.00080 0.00000 -0.03436 -0.03377 2.20584 A6 1.99947 0.00043 0.00000 -0.00025 0.00031 1.99978 A7 2.08414 0.00022 0.00000 -0.00313 -0.00344 2.08070 A8 1.96600 -0.00157 0.00000 0.05277 0.05252 2.01851 A9 1.49972 0.00175 0.00000 0.00191 0.00059 1.50031 A10 1.73846 -0.00281 0.00000 0.02833 0.02842 1.76689 A11 1.21956 0.00172 0.00000 0.02245 0.02125 1.24081 A12 2.04748 -0.00035 0.00000 -0.00668 -0.00679 2.04069 A13 1.53377 -0.00223 0.00000 -0.03770 -0.03713 1.49664 A14 1.81765 -0.00027 0.00000 0.00191 0.00204 1.81968 A15 2.26897 -0.00146 0.00000 0.00782 0.00735 2.27632 A16 1.82010 0.00274 0.00000 -0.00024 0.00015 1.82025 A17 1.61826 0.00220 0.00000 0.01513 0.01434 1.63260 A18 2.07760 -0.00073 0.00000 -0.00296 -0.00326 2.07433 A19 1.20944 0.00118 0.00000 -0.00279 -0.00147 1.20796 A20 2.24221 -0.00240 0.00000 -0.02019 -0.02252 2.21969 A21 2.06710 -0.00122 0.00000 0.00486 0.00484 2.07194 A22 1.94421 0.00015 0.00000 0.00461 0.00444 1.94865 A23 2.18191 -0.00033 0.00000 0.00317 0.00242 2.18433 A24 2.15414 0.00012 0.00000 -0.00340 -0.00413 2.15001 A25 1.65904 0.00055 0.00000 -0.01928 -0.02007 1.63897 A26 1.90183 -0.00341 0.00000 0.05492 0.05657 1.95841 A27 2.34119 -0.00072 0.00000 -0.00400 -0.00385 2.33733 A28 1.96383 -0.00130 0.00000 -0.00196 -0.00202 1.96181 A29 1.91519 0.00089 0.00000 -0.00248 -0.00284 1.91235 A30 1.08333 0.00225 0.00000 -0.01596 -0.01748 1.06584 A31 1.57782 -0.00226 0.00000 -0.08379 -0.08471 1.49311 A32 1.98268 0.00301 0.00000 0.04534 0.04436 2.02704 A33 1.82345 -0.00353 0.00000 -0.02686 -0.02666 1.79679 A34 2.14270 -0.00439 0.00000 -0.01201 -0.01298 2.12971 A35 1.77170 0.00132 0.00000 0.01528 0.01542 1.78712 A36 1.85016 0.00148 0.00000 0.07518 0.07414 1.92430 A37 2.04732 0.00066 0.00000 0.01198 0.01265 2.05997 A38 1.86525 0.00008 0.00000 0.00763 0.00798 1.87323 A39 1.79196 -0.00108 0.00000 -0.03864 -0.04094 1.75102 A40 1.78262 -0.00005 0.00000 -0.00711 -0.00745 1.77517 A41 2.08882 -0.00031 0.00000 0.03773 0.03940 2.12822 A42 1.87314 0.00085 0.00000 -0.01397 -0.01419 1.85894 A43 1.82489 0.00083 0.00000 -0.00838 -0.00930 1.81559 A44 1.90835 -0.00104 0.00000 -0.02157 -0.02368 1.88467 A45 2.04382 0.00013 0.00000 0.01250 0.01187 2.05569 A46 1.72703 0.00136 0.00000 -0.00807 -0.00779 1.71924 A47 2.14255 -0.00189 0.00000 0.02955 0.03001 2.17256 A48 1.78032 0.00077 0.00000 -0.01502 -0.01337 1.76695 A49 1.86744 -0.00121 0.00000 -0.05689 -0.05840 1.80904 A50 1.90183 0.00044 0.00000 0.00558 0.00537 1.90720 A51 1.87586 0.00011 0.00000 -0.00627 -0.00640 1.86946 A52 2.03131 0.00000 0.00000 -0.00039 -0.00039 2.03092 A53 1.84868 0.00148 0.00000 0.01021 0.01000 1.85868 A54 1.86057 -0.00083 0.00000 -0.00720 -0.00689 1.85367 A55 1.93718 -0.00101 0.00000 -0.00047 -0.00026 1.93692 A56 1.86370 -0.00091 0.00000 -0.00911 -0.00909 1.85461 A57 1.89223 -0.00115 0.00000 -0.01889 -0.01899 1.87325 D1 -1.16855 0.00002 0.00000 -0.03886 -0.03839 -1.20694 D2 -1.08132 -0.00122 0.00000 -0.06936 -0.06788 -1.14920 D3 2.99372 0.00213 0.00000 -0.07810 -0.07800 2.91572 D4 0.43157 0.00174 0.00000 -0.05867 -0.05908 0.37249 D5 1.82374 -0.00027 0.00000 0.01926 0.01924 1.84298 D6 1.91097 -0.00151 0.00000 -0.01125 -0.01025 1.90072 D7 -0.29718 0.00184 0.00000 -0.01998 -0.02037 -0.31755 D8 -2.85933 0.00144 0.00000 -0.00056 -0.00145 -2.86078 D9 0.00016 -0.00178 0.00000 -0.00620 -0.00638 -0.00621 D10 3.06183 -0.00272 0.00000 0.05341 0.05297 3.11479 D11 -2.98704 -0.00148 0.00000 -0.06542 -0.06543 -3.05247 D12 0.07462 -0.00241 0.00000 -0.00582 -0.00608 0.06854 D13 0.65190 0.00289 0.00000 0.05281 0.05224 0.70414 D14 -1.31823 0.00252 0.00000 0.05017 0.05040 -1.26784 D15 2.79606 0.00220 0.00000 0.05580 0.05530 2.85135 D16 0.82592 0.00183 0.00000 0.05316 0.05345 0.87937 D17 -1.42850 0.00236 0.00000 0.05676 0.05635 -1.37215 D18 2.88455 0.00199 0.00000 0.05413 0.05450 2.93905 D19 1.64297 0.00277 0.00000 -0.03733 -0.03881 1.60416 D20 -2.33371 0.00077 0.00000 -0.03561 -0.03607 -2.36978 D21 -0.31444 0.00133 0.00000 -0.05167 -0.05118 -0.36562 D22 0.14338 -0.00177 0.00000 0.10116 0.10191 0.24529 D23 -1.69203 -0.00327 0.00000 0.12170 0.12275 -1.56928 D24 2.57891 -0.00358 0.00000 0.14896 0.14982 2.72872 D25 1.90022 -0.00152 0.00000 0.05906 0.06012 1.96034 D26 0.06482 -0.00303 0.00000 0.07960 0.08096 0.14578 D27 -1.94743 -0.00334 0.00000 0.10686 0.10802 -1.83940 D28 2.29835 -0.00012 0.00000 0.07160 0.07268 2.37102 D29 0.46294 -0.00162 0.00000 0.09214 0.09352 0.55646 D30 -1.54931 -0.00193 0.00000 0.11939 0.12059 -1.42872 D31 -2.40323 -0.00243 0.00000 0.11900 0.11894 -2.28429 D32 2.04455 -0.00393 0.00000 0.13953 0.13978 2.18433 D33 0.03230 -0.00424 0.00000 0.16679 0.16685 0.19915 D34 1.17472 -0.00113 0.00000 -0.00058 -0.00031 1.17441 D35 -1.88844 -0.00020 0.00000 -0.05941 -0.05863 -1.94707 D36 1.47331 -0.00140 0.00000 -0.01065 -0.01308 1.46023 D37 -1.58985 -0.00046 0.00000 -0.06949 -0.07140 -1.66125 D38 2.77642 -0.00012 0.00000 -0.01252 -0.01314 2.76328 D39 -0.28674 0.00082 0.00000 -0.07135 -0.07146 -0.35821 D40 -0.91021 -0.00005 0.00000 0.01275 0.01273 -0.89748 D41 2.30981 0.00089 0.00000 -0.04609 -0.04559 2.26422 D42 -1.52533 0.00187 0.00000 0.02160 0.02105 -1.50428 D43 0.38994 0.00275 0.00000 0.04411 0.04289 0.43282 D44 2.48967 0.00342 0.00000 0.01506 0.01498 2.50465 D45 -1.87825 0.00430 0.00000 0.03757 0.03682 -1.84143 D46 0.31038 0.00368 0.00000 -0.00032 0.00025 0.31063 D47 2.22565 0.00456 0.00000 0.02219 0.02209 2.24774 D48 -2.46274 -0.00302 0.00000 0.04723 0.04682 -2.41592 D49 -0.47629 -0.00266 0.00000 0.05032 0.05027 -0.42602 D50 1.49199 -0.00214 0.00000 0.02130 0.02044 1.51243 D51 2.15184 -0.00175 0.00000 0.09297 0.09155 2.24339 D52 -2.14489 -0.00139 0.00000 0.09606 0.09500 -2.04990 D53 -0.17661 -0.00087 0.00000 0.06704 0.06517 -0.11144 D54 1.69770 -0.00371 0.00000 0.06054 0.06095 1.75866 D55 -2.59903 -0.00335 0.00000 0.06363 0.06440 -2.53463 D56 -0.63075 -0.00283 0.00000 0.03461 0.03457 -0.59617 D57 0.21026 -0.00325 0.00000 0.07032 0.07018 0.28044 D58 2.19671 -0.00289 0.00000 0.07341 0.07363 2.27034 D59 -2.11820 -0.00237 0.00000 0.04439 0.04380 -2.07439 D60 0.62917 0.00323 0.00000 -0.05963 -0.05720 0.57197 D61 -2.93595 -0.00023 0.00000 -0.08727 -0.08483 -3.02077 D62 0.45068 -0.00110 0.00000 -0.03673 -0.03688 0.41381 D63 2.73164 0.00054 0.00000 -0.13677 -0.13715 2.59449 D64 -1.49628 0.00109 0.00000 -0.03175 -0.03264 -1.52892 D65 -1.14721 -0.00813 0.00000 -0.01265 -0.01138 -1.15859 D66 1.13375 -0.00650 0.00000 -0.11269 -0.11166 1.02209 D67 -3.09417 -0.00594 0.00000 -0.00767 -0.00715 -3.10132 D68 2.40953 -0.00437 0.00000 0.01435 0.01554 2.42506 D69 -1.59270 -0.00273 0.00000 -0.08569 -0.08474 -1.67744 D70 0.46257 -0.00218 0.00000 0.01933 0.01977 0.48234 D71 1.51068 0.00081 0.00000 -0.01752 -0.01767 1.49300 D72 -3.10716 0.00419 0.00000 0.00240 0.00247 -3.10469 D73 -0.28427 0.00132 0.00000 -0.01882 -0.01865 -0.30291 D74 0.42508 -0.00137 0.00000 0.06723 0.06606 0.49114 D75 1.49288 -0.00628 0.00000 0.11886 0.11747 1.61035 D76 -2.53038 0.00066 0.00000 -0.04799 -0.04746 -2.57784 D77 -0.46516 0.00319 0.00000 -0.00204 -0.00276 -0.46792 D78 1.79111 -0.00043 0.00000 0.02973 0.03232 1.82343 D79 -1.00101 0.00333 0.00000 -0.07347 -0.07343 -1.07444 D80 0.96748 0.00292 0.00000 -0.10171 -0.10378 0.86369 D81 2.89770 0.00413 0.00000 -0.11452 -0.11443 2.78328 D82 2.97812 0.00369 0.00000 -0.08369 -0.08305 2.89507 D83 -1.33658 0.00327 0.00000 -0.11194 -0.11341 -1.44998 D84 0.59365 0.00448 0.00000 -0.12474 -0.12405 0.46960 D85 0.96144 0.00327 0.00000 -0.08681 -0.08632 0.87512 D86 2.92993 0.00286 0.00000 -0.11506 -0.11668 2.81325 D87 -1.42303 0.00407 0.00000 -0.12786 -0.12733 -1.55036 D88 -0.63855 0.00376 0.00000 -0.09385 -0.09047 -0.72901 D89 -2.54032 0.00257 0.00000 -0.07502 -0.07066 -2.61098 D90 1.53663 0.00383 0.00000 -0.09861 -0.09546 1.44117 D91 -2.03042 -0.00055 0.00000 0.01638 0.01634 -2.01408 D92 -0.01700 0.00054 0.00000 0.01703 0.01671 -0.00029 D93 2.04739 -0.00029 0.00000 0.01803 0.01795 2.06534 D94 2.34547 -0.00113 0.00000 -0.00248 -0.00233 2.34314 D95 0.31442 -0.00242 0.00000 -0.01096 -0.01038 0.30404 D96 -1.69834 -0.00176 0.00000 -0.00793 -0.00770 -1.70604 Item Value Threshold Converged? Maximum Force 0.005140 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.230439 0.001800 NO RMS Displacement 0.049125 0.001200 NO Predicted change in Energy= 8.488973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593544 0.304224 1.390975 2 6 0 -0.987752 1.168668 0.291380 3 6 0 -1.075063 -1.481069 -0.044549 4 6 0 -0.615838 -1.066594 1.269840 5 1 0 -0.197827 0.783493 2.281105 6 1 0 -0.315426 -1.760815 2.034474 7 6 0 0.653264 0.792639 -1.045848 8 1 0 0.128475 1.400651 -1.780171 9 6 0 0.691467 -0.642110 -0.755891 10 1 0 0.994597 -1.365136 -1.492607 11 1 0 -0.928621 -2.402737 -0.574026 12 1 0 -1.140496 2.202024 0.564938 13 6 0 -2.413465 -0.703772 -0.247970 14 1 0 -3.250264 -1.235154 -0.697253 15 1 0 -2.817897 -0.461825 0.771145 16 6 0 -1.885308 0.602778 -0.825386 17 1 0 -1.211183 0.169809 -1.631962 18 1 0 -2.479760 1.304705 -1.400938 19 6 0 2.443543 0.437535 0.323269 20 1 0 2.471109 0.884436 1.324605 21 8 0 1.826895 1.384420 -0.612977 22 8 0 1.563130 -0.702937 0.391593 23 1 0 3.411471 0.161021 -0.113793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453194 0.000000 3 C 2.340911 2.672373 0.000000 4 C 1.376341 2.468218 1.452685 0.000000 5 H 1.085644 2.175165 3.362507 2.149468 0.000000 6 H 2.180786 3.474517 2.231063 1.075572 2.558937 7 C 2.780501 2.150003 3.026461 3.229517 3.434102 8 H 3.432146 2.364551 3.572842 3.992977 4.120839 9 C 2.675039 2.682437 2.080983 2.448023 3.470811 10 H 3.691070 3.678652 2.528598 3.211501 4.503264 11 H 3.361717 3.675236 1.072969 2.298467 4.340264 12 H 2.140826 1.079810 3.733755 3.384673 2.417867 13 C 2.648455 2.414454 1.561054 2.380514 3.676579 14 H 3.713293 3.445972 2.284293 3.292122 4.718361 15 H 2.432852 2.497621 2.177541 2.337415 3.270408 16 C 2.582643 1.540456 2.368253 2.964511 3.539850 17 H 3.088316 2.178735 2.294299 3.209919 4.088471 18 H 3.514762 2.260207 3.401985 4.028687 4.363063 19 C 3.222059 3.508469 4.024540 3.538109 3.306001 20 H 3.119799 3.621058 4.477224 3.652226 2.836952 21 O 3.322826 2.964228 4.117706 3.939469 3.582781 22 O 2.581546 3.165430 2.784918 2.377281 2.980050 23 H 4.280768 4.531300 4.778101 4.431783 4.376075 6 7 8 9 10 6 H 0.000000 7 C 4.116658 0.000000 8 H 4.974277 1.088261 0.000000 9 C 3.170406 1.464254 2.353504 0.000000 10 H 3.783256 2.229820 2.912463 1.075828 0.000000 11 H 2.755421 3.596583 4.127711 2.399493 2.370479 12 H 4.306317 2.792593 2.784245 3.631773 4.638615 13 C 3.275463 3.504381 3.638364 3.146805 3.688008 14 H 4.043752 4.412596 4.419961 3.986525 4.320686 15 H 3.089618 4.113892 4.319622 3.831446 4.525003 16 C 4.028635 2.555190 2.367178 2.862576 3.551298 17 H 4.239392 2.051246 1.825273 2.246506 2.690899 18 H 5.087613 3.194392 2.637406 3.776619 4.382649 19 C 3.920826 2.281596 3.272857 2.323788 2.940489 20 H 3.907178 2.988651 3.923525 3.134634 3.895812 21 O 4.635843 1.383832 2.060883 2.327326 3.004419 22 O 2.710559 2.265136 3.346622 1.442295 2.076523 23 H 4.711503 2.979157 3.884786 2.907874 3.173573 11 12 13 14 15 11 H 0.000000 12 H 4.748258 0.000000 13 C 2.279814 3.274892 0.000000 14 H 2.601627 4.225925 1.088327 0.000000 15 H 3.024234 3.154724 1.122809 1.714985 0.000000 16 C 3.164103 2.246182 1.522968 2.292928 2.133544 17 H 2.795901 2.993537 2.030778 2.646782 2.958955 18 H 4.103040 2.542337 2.316832 2.745857 2.820090 19 C 4.499308 4.002145 5.021894 6.021528 5.356510 20 H 5.095927 3.918778 5.371634 6.427650 5.485647 21 O 4.683690 3.295660 4.740721 5.713740 5.186377 22 O 3.167106 3.972208 4.027697 4.963628 4.404043 23 H 5.061726 5.034558 5.890310 6.831431 6.322664 16 17 18 19 20 16 C 0.000000 17 H 1.136869 0.000000 18 H 1.085051 1.717745 0.000000 19 C 4.481703 4.153508 5.288079 0.000000 20 H 4.866226 4.776113 5.667126 1.096884 0.000000 21 O 3.799544 3.426884 4.378872 1.467447 2.102194 22 O 3.882995 3.543060 4.856825 1.442385 2.052971 23 H 5.362591 4.865577 6.137700 1.097437 1.864564 21 22 23 21 O 0.000000 22 O 2.331479 0.000000 23 H 2.063194 2.101953 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527224 -0.441305 1.376316 2 6 0 -0.693893 0.949448 0.989279 3 6 0 -1.377348 -0.970246 -0.739664 4 6 0 -0.859486 -1.468619 0.522769 5 1 0 -0.048741 -0.636294 2.331122 6 1 0 -0.739239 -2.515642 0.737566 7 6 0 0.841929 1.074643 -0.510084 8 1 0 0.483044 2.079971 -0.721814 9 6 0 0.546549 -0.247353 -1.066065 10 1 0 0.689982 -0.473014 -2.108136 11 1 0 -1.435506 -1.440832 -1.702176 12 1 0 -0.611767 1.654943 1.802618 13 6 0 -2.499216 0.033598 -0.326629 14 1 0 -3.426926 0.026199 -0.895624 15 1 0 -2.856120 -0.265587 0.695040 16 6 0 -1.676565 1.302104 -0.143414 17 1 0 -1.104546 1.274861 -1.125516 18 1 0 -2.084705 2.307254 -0.164212 19 6 0 2.478952 -0.336233 0.221531 20 1 0 2.589662 -0.546709 1.292325 21 8 0 2.111607 1.072884 0.040286 22 8 0 1.360477 -1.115026 -0.250663 23 1 0 3.365998 -0.504234 -0.402402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1547971 1.0762701 0.9492034 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9657826585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000827 -0.002160 0.001294 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869047077836E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0023 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 -0.005095214 0.006269327 0.005841894 2 6 0.021513060 -0.011396097 -0.020417478 3 6 0.021767827 0.018856058 0.005300020 4 6 -0.008616118 0.000848909 -0.000118146 5 1 -0.000861416 -0.000182123 0.000851761 6 1 0.005448705 -0.000167417 -0.001288344 7 6 -0.032740755 0.010277711 0.026229418 8 1 0.012714816 -0.005462837 -0.003049894 9 6 -0.015694657 -0.007729884 -0.003297918 10 1 -0.005962453 -0.003724494 -0.001132644 11 1 -0.002277022 -0.004478769 0.008004994 12 1 0.007004443 0.003615391 -0.008604333 13 6 0.005764224 0.000840261 0.004473737 14 1 0.006824033 -0.000301521 -0.011483328 15 1 -0.007471726 -0.005088606 -0.002114606 16 6 0.013426065 -0.011388264 -0.000610191 17 1 -0.012707701 0.012513556 -0.012109393 18 1 -0.011113423 0.000920048 0.012090989 19 6 0.000148946 0.001926594 0.000605604 20 1 -0.000205283 0.000565359 -0.000669892 21 8 -0.001219765 -0.000439246 0.011319684 22 8 0.009530064 -0.005442129 -0.010405393 23 1 -0.000176650 -0.000831829 0.000583459 ------------------------------------------------------------------- Cartesian Forces: Max 0.032740755 RMS 0.009677821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018766252 RMS 0.003067110 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00226 0.00480 0.00653 0.00771 0.00885 Eigenvalues --- 0.01147 0.01235 0.01331 0.01536 0.01645 Eigenvalues --- 0.01805 0.02007 0.02292 0.02391 0.02694 Eigenvalues --- 0.02750 0.03503 0.03924 0.04009 0.04359 Eigenvalues --- 0.04475 0.04729 0.04966 0.05315 0.05717 Eigenvalues --- 0.05874 0.06119 0.06483 0.07168 0.07448 Eigenvalues --- 0.08217 0.08512 0.08905 0.09892 0.10241 Eigenvalues --- 0.10308 0.11669 0.17656 0.19126 0.21001 Eigenvalues --- 0.21601 0.22908 0.23828 0.24456 0.25109 Eigenvalues --- 0.25140 0.26065 0.26369 0.26709 0.27547 Eigenvalues --- 0.27887 0.28839 0.29952 0.30794 0.32396 Eigenvalues --- 0.33622 0.34118 0.41763 0.54124 0.54701 Eigenvalues --- 0.608431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D33 D6 A31 D24 1 0.40606 0.16455 -0.15811 -0.15249 0.15245 D2 D30 D32 D84 D65 1 -0.14868 0.14674 0.14619 -0.14466 -0.14165 RFO step: Lambda0=5.511877556D-03 Lambda=-2.52040420D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.05475854 RMS(Int)= 0.00389326 Iteration 2 RMS(Cart)= 0.00314841 RMS(Int)= 0.00082040 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00082036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082036 Iteration 1 RMS(Cart)= 0.00011989 RMS(Int)= 0.00005406 Iteration 2 RMS(Cart)= 0.00003916 RMS(Int)= 0.00005973 Iteration 3 RMS(Cart)= 0.00001291 RMS(Int)= 0.00006387 Iteration 4 RMS(Cart)= 0.00000440 RMS(Int)= 0.00006553 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00006617 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00006642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74614 -0.00007 0.00000 -0.00619 -0.00658 2.73956 R2 2.60091 0.00044 0.00000 0.00553 0.00525 2.60615 R3 2.05157 0.00030 0.00000 0.00058 0.00058 2.05215 R4 4.06292 -0.01877 0.00000 0.00000 0.00000 4.06292 R5 4.46835 -0.00959 0.00000 0.00903 0.00953 4.47788 R6 2.04054 0.00029 0.00000 0.00175 0.00175 2.04230 R7 2.91104 0.00063 0.00000 -0.00374 -0.00367 2.90737 R8 2.74518 -0.00177 0.00000 -0.00531 -0.00516 2.74002 R9 3.93249 -0.01227 0.00000 0.00000 0.00000 3.93249 R10 4.77836 -0.00468 0.00000 0.01352 0.01428 4.79264 R11 2.02762 -0.00041 0.00000 -0.00022 -0.00022 2.02739 R12 2.94996 -0.00265 0.00000 -0.00749 -0.00744 2.94253 R13 2.03254 0.00071 0.00000 0.00212 0.00212 2.03466 R14 2.05652 0.00138 0.00000 -0.00208 -0.00119 2.05532 R15 2.76704 0.00399 0.00000 0.00905 0.00806 2.77510 R16 2.61506 0.00302 0.00000 0.00863 0.00828 2.62334 R17 3.44927 -0.00018 0.00000 0.24972 0.24952 3.69879 R18 2.03302 0.00212 0.00000 -0.00234 -0.00112 2.03190 R19 2.72554 -0.00083 0.00000 -0.00388 -0.00406 2.72148 R20 2.05664 -0.00036 0.00000 -0.00087 -0.00087 2.05577 R21 2.12180 -0.00032 0.00000 0.00127 0.00127 2.12307 R22 2.87799 -0.00251 0.00000 -0.00649 -0.00633 2.87166 R23 2.14837 -0.00304 0.00000 -0.00593 -0.00574 2.14264 R24 2.05045 0.00027 0.00000 0.00078 0.00078 2.05123 R25 2.07281 -0.00039 0.00000 -0.00068 -0.00068 2.07213 R26 2.77307 -0.00123 0.00000 -0.01003 -0.00910 2.76397 R27 2.72571 -0.00024 0.00000 -0.01179 -0.01094 2.71477 R28 2.07385 -0.00018 0.00000 0.00067 0.00067 2.07452 A1 2.11938 -0.00062 0.00000 -0.00455 -0.00527 2.11411 A2 2.04505 0.00067 0.00000 0.00460 0.00491 2.04996 A3 2.11502 -0.00010 0.00000 -0.00112 -0.00087 2.11415 A4 1.73102 0.00134 0.00000 -0.01861 -0.01832 1.71270 A5 2.20584 0.00299 0.00000 -0.01423 -0.01671 2.18913 A6 1.99978 -0.00045 0.00000 0.00128 0.00080 2.00058 A7 2.08070 0.00019 0.00000 0.00771 0.00794 2.08864 A8 2.01851 -0.00202 0.00000 0.00147 0.00172 2.02024 A9 1.50031 0.00115 0.00000 0.00949 0.00851 1.50882 A10 1.76689 -0.00328 0.00000 -0.03204 -0.03128 1.73561 A11 1.24081 0.00099 0.00000 0.04619 0.04649 1.28730 A12 2.04069 0.00006 0.00000 -0.00336 -0.00287 2.03781 A13 1.49664 0.00090 0.00000 0.02881 0.02934 1.52598 A14 1.81968 0.00168 0.00000 0.05012 0.04948 1.86917 A15 2.27632 -0.00130 0.00000 -0.00591 -0.00631 2.27001 A16 1.82025 0.00106 0.00000 0.00283 0.00350 1.82374 A17 1.63260 0.00080 0.00000 -0.00994 -0.00991 1.62269 A18 2.07433 -0.00144 0.00000 -0.02055 -0.02151 2.05283 A19 1.20796 0.00036 0.00000 -0.00108 0.00055 1.20851 A20 2.21969 -0.00232 0.00000 -0.06150 -0.06224 2.15745 A21 2.07194 -0.00016 0.00000 0.00326 0.00310 2.07504 A22 1.94865 -0.00013 0.00000 0.00448 0.00424 1.95289 A23 2.18433 -0.00015 0.00000 -0.00320 -0.00317 2.18116 A24 2.15001 0.00024 0.00000 -0.00154 -0.00144 2.14857 A25 1.63897 0.00176 0.00000 0.01417 0.01202 1.65099 A26 1.95841 -0.00331 0.00000 -0.00890 -0.00667 1.95174 A27 2.33733 0.00054 0.00000 0.01414 0.01539 2.35273 A28 1.96181 -0.00035 0.00000 -0.01889 -0.01920 1.94261 A29 1.91235 -0.00128 0.00000 0.00040 -0.00045 1.91190 A30 1.06584 0.00190 0.00000 -0.01931 -0.02018 1.04566 A31 1.49311 -0.00156 0.00000 -0.07290 -0.07369 1.41942 A32 2.02704 -0.00066 0.00000 0.01633 0.01380 2.04083 A33 1.79679 0.00059 0.00000 -0.02133 -0.01992 1.77687 A34 2.12971 -0.00093 0.00000 -0.00356 -0.00181 2.12791 A35 1.78712 -0.00046 0.00000 0.01027 0.00931 1.79643 A36 1.92430 -0.00177 0.00000 -0.01710 -0.01701 1.90728 A37 2.05997 0.00007 0.00000 0.00516 0.00617 2.06614 A38 1.87323 -0.00141 0.00000 -0.00588 -0.00597 1.86726 A39 1.75102 0.00233 0.00000 0.00216 0.00076 1.75177 A40 1.77517 0.00077 0.00000 -0.00315 -0.00343 1.77175 A41 2.12822 -0.00263 0.00000 -0.00189 -0.00184 2.12638 A42 1.85894 0.00082 0.00000 0.00254 0.00334 1.86228 A43 1.81559 0.00031 0.00000 -0.00588 -0.00542 1.81017 A44 1.88467 0.00093 0.00000 0.01979 0.01993 1.90460 A45 2.05569 0.00005 0.00000 0.00293 0.00282 2.05851 A46 1.71924 0.00039 0.00000 -0.00919 -0.00983 1.70941 A47 2.17256 -0.00129 0.00000 0.00722 0.00724 2.17980 A48 1.76695 0.00004 0.00000 -0.01390 -0.01391 1.75305 A49 1.80904 -0.00152 0.00000 -0.05217 -0.05109 1.75796 A50 1.90720 0.00026 0.00000 -0.00381 -0.00393 1.90328 A51 1.86946 0.00077 0.00000 0.00598 0.00549 1.87495 A52 2.03092 0.00007 0.00000 0.00030 0.00030 2.03122 A53 1.85868 -0.00088 0.00000 -0.00647 -0.00689 1.85179 A54 1.85367 0.00031 0.00000 0.00535 0.00566 1.85933 A55 1.93692 -0.00064 0.00000 -0.00230 -0.00162 1.93530 A56 1.85461 0.00178 0.00000 0.01976 0.01749 1.87210 A57 1.87325 0.00306 0.00000 0.01717 0.01616 1.88940 D1 -1.20694 0.00011 0.00000 -0.03109 -0.02958 -1.23652 D2 -1.14920 -0.00082 0.00000 -0.08955 -0.08815 -1.23736 D3 2.91572 0.00189 0.00000 -0.02126 -0.02013 2.89559 D4 0.37249 0.00222 0.00000 -0.02926 -0.02883 0.34366 D5 1.84298 -0.00047 0.00000 -0.04423 -0.04370 1.79928 D6 1.90072 -0.00140 0.00000 -0.10268 -0.10227 1.79845 D7 -0.31755 0.00131 0.00000 -0.03439 -0.03425 -0.35180 D8 -2.86078 0.00164 0.00000 -0.04239 -0.04295 -2.90372 D9 -0.00621 -0.00002 0.00000 0.01041 0.01016 0.00395 D10 3.11479 -0.00203 0.00000 -0.00340 -0.00460 3.11019 D11 -3.05247 0.00054 0.00000 0.02377 0.02451 -3.02796 D12 0.06854 -0.00146 0.00000 0.00996 0.00975 0.07828 D13 0.70414 0.00144 0.00000 0.08689 0.08679 0.79094 D14 -1.26784 0.00284 0.00000 0.08196 0.08331 -1.18453 D15 2.85135 0.00078 0.00000 0.07658 0.07633 2.92769 D16 0.87937 0.00218 0.00000 0.07164 0.07285 0.95222 D17 -1.37215 0.00107 0.00000 0.07786 0.07775 -1.29440 D18 2.93905 0.00247 0.00000 0.07293 0.07427 3.01332 D19 1.60416 0.00255 0.00000 0.04611 0.04600 1.65016 D20 -2.36978 0.00078 0.00000 -0.00298 -0.00225 -2.37203 D21 -0.36562 0.00184 0.00000 0.00539 0.00548 -0.36014 D22 0.24529 -0.00430 0.00000 0.02573 0.02572 0.27100 D23 -1.56928 -0.00516 0.00000 0.03152 0.03209 -1.53719 D24 2.72872 -0.00591 0.00000 0.03330 0.03376 2.76248 D25 1.96034 -0.00213 0.00000 0.00975 0.00953 1.96988 D26 0.14578 -0.00299 0.00000 0.01554 0.01591 0.16169 D27 -1.83940 -0.00374 0.00000 0.01731 0.01757 -1.82183 D28 2.37102 -0.00044 0.00000 0.02955 0.02809 2.39911 D29 0.55646 -0.00131 0.00000 0.03534 0.03446 0.59092 D30 -1.42872 -0.00206 0.00000 0.03711 0.03613 -1.39259 D31 -2.28429 -0.00380 0.00000 0.01588 0.01551 -2.26878 D32 2.18433 -0.00466 0.00000 0.02168 0.02189 2.20622 D33 0.19915 -0.00541 0.00000 0.02345 0.02355 0.22270 D34 1.17441 -0.00130 0.00000 -0.00750 -0.00889 1.16552 D35 -1.94707 0.00067 0.00000 0.00602 0.00558 -1.94150 D36 1.46023 -0.00119 0.00000 -0.03491 -0.03678 1.42345 D37 -1.66125 0.00077 0.00000 -0.02139 -0.02231 -1.68356 D38 2.76328 0.00060 0.00000 0.00428 0.00316 2.76644 D39 -0.35821 0.00257 0.00000 0.01780 0.01763 -0.34057 D40 -0.89748 -0.00009 0.00000 0.00638 0.00551 -0.89197 D41 2.26422 0.00187 0.00000 0.01990 0.01998 2.28420 D42 -1.50428 0.00232 0.00000 0.10304 0.10330 -1.40098 D43 0.43282 0.00185 0.00000 0.10933 0.10799 0.54082 D44 2.50465 0.00364 0.00000 0.10800 0.10861 2.61326 D45 -1.84143 0.00317 0.00000 0.11429 0.11331 -1.72813 D46 0.31063 0.00394 0.00000 0.12086 0.12144 0.43207 D47 2.24774 0.00347 0.00000 0.12715 0.12613 2.37387 D48 -2.41592 -0.00224 0.00000 0.00057 0.00031 -2.41561 D49 -0.42602 -0.00223 0.00000 -0.00470 -0.00482 -0.43084 D50 1.51243 -0.00083 0.00000 -0.00290 -0.00275 1.50968 D51 2.24339 -0.00349 0.00000 -0.02909 -0.02972 2.21367 D52 -2.04990 -0.00348 0.00000 -0.03435 -0.03485 -2.08475 D53 -0.11144 -0.00208 0.00000 -0.03256 -0.03278 -0.14422 D54 1.75866 -0.00405 0.00000 -0.02956 -0.02805 1.73060 D55 -2.53463 -0.00404 0.00000 -0.03482 -0.03318 -2.56781 D56 -0.59617 -0.00265 0.00000 -0.03303 -0.03111 -0.62728 D57 0.28044 -0.00330 0.00000 -0.00093 -0.00109 0.27935 D58 2.27034 -0.00329 0.00000 -0.00619 -0.00622 2.26412 D59 -2.07439 -0.00190 0.00000 -0.00440 -0.00415 -2.07854 D60 0.57197 0.00379 0.00000 0.01154 0.01083 0.58280 D61 -3.02077 0.00015 0.00000 -0.00348 -0.00418 -3.02495 D62 0.41381 -0.00117 0.00000 -0.10287 -0.10360 0.31021 D63 2.59449 0.00214 0.00000 -0.07420 -0.07542 2.51908 D64 -1.52892 -0.00131 0.00000 -0.09069 -0.09146 -1.62038 D65 -1.15859 -0.00773 0.00000 -0.12486 -0.12422 -1.28282 D66 1.02209 -0.00442 0.00000 -0.09620 -0.09604 0.92605 D67 -3.10132 -0.00788 0.00000 -0.11269 -0.11209 3.06978 D68 2.42506 -0.00433 0.00000 -0.10644 -0.10584 2.31922 D69 -1.67744 -0.00102 0.00000 -0.07778 -0.07766 -1.75510 D70 0.48234 -0.00448 0.00000 -0.09427 -0.09371 0.38863 D71 1.49300 0.00250 0.00000 0.10926 0.10819 1.60120 D72 -3.10469 0.00490 0.00000 0.10271 0.10280 -3.00189 D73 -0.30291 0.00259 0.00000 0.09652 0.09739 -0.20552 D74 0.49114 -0.00172 0.00000 -0.00506 -0.00496 0.48618 D75 1.61035 -0.00628 0.00000 0.02901 0.02963 1.63998 D76 -2.57784 0.00392 0.00000 0.03089 0.03383 -2.54401 D77 -0.46792 0.00324 0.00000 0.04455 0.04475 -0.42317 D78 1.82343 0.00070 0.00000 0.03666 0.03839 1.86182 D79 -1.07444 0.00347 0.00000 -0.01304 -0.01246 -1.08690 D80 0.86369 0.00466 0.00000 0.00348 0.00414 0.86783 D81 2.78328 0.00449 0.00000 -0.01858 -0.01849 2.76479 D82 2.89507 0.00316 0.00000 -0.02109 -0.02057 2.87450 D83 -1.44998 0.00436 0.00000 -0.00457 -0.00397 -1.45396 D84 0.46960 0.00419 0.00000 -0.02663 -0.02660 0.44300 D85 0.87512 0.00311 0.00000 -0.01781 -0.01762 0.85750 D86 2.81325 0.00430 0.00000 -0.00128 -0.00102 2.81223 D87 -1.55036 0.00413 0.00000 -0.02335 -0.02364 -1.57400 D88 -0.72901 0.00377 0.00000 0.00929 0.00944 -0.71958 D89 -2.61098 0.00304 0.00000 0.01406 0.01408 -2.59691 D90 1.44117 0.00428 0.00000 0.01445 0.01442 1.45560 D91 -2.01408 -0.00041 0.00000 -0.06363 -0.06409 -2.07817 D92 -0.00029 0.00016 0.00000 -0.06193 -0.06322 -0.06351 D93 2.06534 -0.00086 0.00000 -0.06511 -0.06569 1.99965 D94 2.34314 -0.00163 0.00000 0.00389 0.00380 2.34695 D95 0.30404 -0.00187 0.00000 0.00857 0.00909 0.31313 D96 -1.70604 -0.00141 0.00000 0.00704 0.00707 -1.69897 Item Value Threshold Converged? Maximum Force 0.005717 0.000450 NO RMS Force 0.002256 0.000300 NO Maximum Displacement 0.308225 0.001800 NO RMS Displacement 0.055365 0.001200 NO Predicted change in Energy=-7.038862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622572 0.353113 1.392853 2 6 0 -1.037651 1.182775 0.278837 3 6 0 -1.058334 -1.472569 -0.011615 4 6 0 -0.617908 -1.022482 1.294454 5 1 0 -0.221339 0.854724 2.268460 6 1 0 -0.296530 -1.695633 2.070891 7 6 0 0.653515 0.838554 -1.003340 8 1 0 0.182999 1.500006 -1.727242 9 6 0 0.671256 -0.613874 -0.787273 10 1 0 0.935036 -1.301948 -1.570285 11 1 0 -0.887894 -2.404870 -0.514380 12 1 0 -1.231228 2.215032 0.533728 13 6 0 -2.403834 -0.725331 -0.248012 14 1 0 -3.229963 -1.276012 -0.692670 15 1 0 -2.821399 -0.473095 0.764026 16 6 0 -1.893167 0.574926 -0.846167 17 1 0 -1.209533 0.127799 -1.632489 18 1 0 -2.482279 1.250223 -1.458665 19 6 0 2.471782 0.370896 0.318309 20 1 0 2.544697 0.721330 1.354766 21 8 0 1.814386 1.398931 -0.488081 22 8 0 1.592667 -0.765272 0.309131 23 1 0 3.418799 0.137031 -0.185286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449711 0.000000 3 C 2.344255 2.671262 0.000000 4 C 1.379118 2.463904 1.449955 0.000000 5 H 1.085951 2.175450 3.363866 2.151711 0.000000 6 H 2.182521 3.470728 2.228662 1.076694 2.559103 7 C 2.757860 2.150002 3.042242 3.218669 3.386784 8 H 3.420424 2.369594 3.649724 4.016845 4.067618 9 C 2.713301 2.699056 2.080982 2.482437 3.505854 10 H 3.734374 3.672138 2.536156 3.270545 4.552406 11 H 3.363689 3.677339 1.072851 2.292547 4.337447 12 H 2.138995 1.080738 3.731714 3.381769 2.424790 13 C 2.651108 2.405181 1.557118 2.378452 3.686800 14 H 3.715096 3.434485 2.284391 3.291773 4.728652 15 H 2.431642 2.481748 2.170015 2.332071 3.284317 16 C 2.583955 1.538513 2.363399 2.959773 3.546012 17 H 3.089981 2.189905 2.282821 3.200025 4.089297 18 H 3.520578 2.260622 3.396346 4.027497 4.377183 19 C 3.275666 3.602337 3.996115 3.527116 3.360071 20 H 3.188829 3.768790 4.434188 3.612006 2.916091 21 O 3.251217 2.961251 4.089628 3.867393 3.469706 22 O 2.707862 3.273283 2.762418 2.433857 3.123135 23 H 4.343949 4.600972 4.760851 4.452988 4.448208 6 7 8 9 10 6 H 0.000000 7 C 4.095801 0.000000 8 H 4.986769 1.087629 0.000000 9 C 3.205607 1.468518 2.364407 0.000000 10 H 3.863923 2.232136 2.905364 1.075236 0.000000 11 H 2.745242 3.624199 4.226807 2.390206 2.377907 12 H 4.304629 2.794553 2.761030 3.656118 4.635592 13 C 3.280172 3.516196 3.719133 3.124005 3.637162 14 H 4.051960 4.432753 4.519394 3.958142 4.256535 15 H 3.094747 4.113275 4.373323 3.824264 4.499646 16 C 4.026650 2.565110 2.437730 2.827185 3.470696 17 H 4.227706 2.090920 1.957313 2.191309 2.578221 18 H 5.090513 3.195308 2.690396 3.724299 4.266624 19 C 3.873711 2.295988 3.270733 2.331089 2.954112 20 H 3.798305 3.025059 3.960142 3.143387 3.903919 21 O 4.536588 1.388214 2.051136 2.334019 3.039600 22 O 2.745621 2.275268 3.356406 1.440146 2.062208 23 H 4.717273 2.967852 3.834805 2.911226 3.187156 11 12 13 14 15 11 H 0.000000 12 H 4.749727 0.000000 13 C 2.278130 3.260653 0.000000 14 H 2.606030 4.205518 1.087869 0.000000 15 H 3.017370 3.131726 1.123480 1.712765 0.000000 16 C 3.162252 2.243261 1.519618 2.288352 2.133703 17 H 2.787119 3.008240 2.017662 2.633644 2.949995 18 H 4.097980 2.542757 2.318329 2.743655 2.832875 19 C 4.436853 4.142406 5.029321 6.020322 5.378546 20 H 5.004949 4.142808 5.399045 6.444227 5.529070 21 O 4.666038 3.314495 4.729007 5.713373 5.153907 22 O 3.085390 4.111817 4.035346 4.951991 4.447052 23 H 5.011703 5.143717 5.886481 6.816169 6.341413 16 17 18 19 20 16 C 0.000000 17 H 1.133834 0.000000 18 H 1.085464 1.705853 0.000000 19 C 4.522213 4.173342 5.336063 0.000000 20 H 4.955823 4.834275 5.784947 1.096523 0.000000 21 O 3.814860 3.474123 4.407434 1.462632 2.094894 22 O 3.909204 3.524171 4.877756 1.436595 2.051756 23 H 5.370800 4.849324 6.138682 1.097790 1.864730 21 22 23 21 O 0.000000 22 O 2.316999 0.000000 23 H 2.063545 2.096034 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539621 -0.332894 1.420196 2 6 0 -0.758677 1.015246 0.934197 3 6 0 -1.336903 -1.043554 -0.666628 4 6 0 -0.824670 -1.429387 0.633801 5 1 0 -0.050420 -0.444608 2.383260 6 1 0 -0.660689 -2.454073 0.920855 7 6 0 0.834579 1.081231 -0.507916 8 1 0 0.521828 2.096523 -0.740952 9 6 0 0.542875 -0.245302 -1.066275 10 1 0 0.663306 -0.460644 -2.112820 11 1 0 -1.362153 -1.590936 -1.588986 12 1 0 -0.732396 1.779177 1.698208 13 6 0 -2.491690 -0.047882 -0.350840 14 1 0 -3.410933 -0.122348 -0.927819 15 1 0 -2.856838 -0.286464 0.684511 16 6 0 -1.711783 1.252433 -0.250012 17 1 0 -1.130060 1.161750 -1.219009 18 1 0 -2.138659 2.243339 -0.368817 19 6 0 2.499439 -0.333576 0.197861 20 1 0 2.634172 -0.594039 1.254445 21 8 0 2.082321 1.064923 0.100370 22 8 0 1.400277 -1.112816 -0.300571 23 1 0 3.380759 -0.442409 -0.447564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1461519 1.0689254 0.9482097 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5024880831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.021699 0.002587 -0.008175 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.805414281212E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0022 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 -0.004002880 0.002465270 0.004123671 2 6 0.024127485 -0.009465159 -0.019320366 3 6 0.021290445 0.018279586 0.002558430 4 6 -0.003751341 0.003266408 -0.000285426 5 1 -0.001669976 -0.000104836 0.000895220 6 1 0.005162814 0.000244758 -0.001620314 7 6 -0.031481336 0.006731749 0.027908956 8 1 0.010250208 -0.006637802 -0.001883963 9 6 -0.011744937 -0.003600598 -0.000564250 10 1 -0.006662051 -0.003618304 -0.002291049 11 1 -0.002457539 -0.004871734 0.008024344 12 1 0.007288782 0.003632512 -0.008582885 13 6 0.002022170 -0.000361888 0.006002664 14 1 0.006749301 -0.000967432 -0.011562439 15 1 -0.007982016 -0.004986945 -0.002162123 16 6 0.013485686 -0.009443113 -0.001407623 17 1 -0.009974106 0.013365882 -0.013047603 18 1 -0.011897975 0.001311753 0.012399497 19 6 -0.001477102 0.002306891 0.000609287 20 1 -0.000132234 0.000443424 -0.000118426 21 8 -0.002417255 0.000630330 0.006291898 22 8 0.005102503 -0.007997370 -0.006447125 23 1 0.000171353 -0.000623383 0.000479624 ------------------------------------------------------------------- Cartesian Forces: Max 0.031481336 RMS 0.009223603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020506554 RMS 0.003064513 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00552 0.00645 0.00763 0.00889 Eigenvalues --- 0.01152 0.01241 0.01341 0.01541 0.01650 Eigenvalues --- 0.01823 0.02018 0.02300 0.02442 0.02685 Eigenvalues --- 0.02752 0.03519 0.03925 0.04041 0.04383 Eigenvalues --- 0.04482 0.04759 0.05039 0.05365 0.05721 Eigenvalues --- 0.05975 0.06164 0.06484 0.07168 0.07471 Eigenvalues --- 0.08328 0.08521 0.08903 0.09926 0.10284 Eigenvalues --- 0.10364 0.11703 0.17743 0.19468 0.21083 Eigenvalues --- 0.21718 0.23011 0.23831 0.24533 0.25110 Eigenvalues --- 0.25141 0.26076 0.26360 0.26714 0.27545 Eigenvalues --- 0.27883 0.28841 0.30070 0.30857 0.32344 Eigenvalues --- 0.33774 0.34158 0.41938 0.54238 0.54798 Eigenvalues --- 0.609371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D44 D47 D45 D66 1 0.21690 0.20269 0.20166 0.18746 -0.18349 D63 D69 D65 D62 D42 1 -0.18235 -0.17190 -0.16669 -0.16556 0.15840 RFO step: Lambda0=2.249418276D-02 Lambda=-1.37245061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.07910816 RMS(Int)= 0.00465377 Iteration 2 RMS(Cart)= 0.00554645 RMS(Int)= 0.00154914 Iteration 3 RMS(Cart)= 0.00002017 RMS(Int)= 0.00154909 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154909 Iteration 1 RMS(Cart)= 0.00032194 RMS(Int)= 0.00016458 Iteration 2 RMS(Cart)= 0.00010980 RMS(Int)= 0.00018231 Iteration 3 RMS(Cart)= 0.00004039 RMS(Int)= 0.00019767 Iteration 4 RMS(Cart)= 0.00001720 RMS(Int)= 0.00020551 Iteration 5 RMS(Cart)= 0.00000859 RMS(Int)= 0.00020948 Iteration 6 RMS(Cart)= 0.00000471 RMS(Int)= 0.00021156 Iteration 7 RMS(Cart)= 0.00000268 RMS(Int)= 0.00021269 Iteration 8 RMS(Cart)= 0.00000153 RMS(Int)= 0.00021331 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00021366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73956 0.00004 0.00000 0.01646 0.01581 2.75537 R2 2.60615 -0.00189 0.00000 -0.00221 -0.00181 2.60435 R3 2.05215 0.00006 0.00000 -0.00102 -0.00102 2.05113 R4 4.06292 -0.02051 0.00000 0.00000 0.00000 4.06292 R5 4.47788 -0.01008 0.00000 0.04643 0.04739 4.52527 R6 2.04230 0.00014 0.00000 -0.00219 -0.00219 2.04011 R7 2.90737 0.00150 0.00000 0.00279 0.00239 2.90976 R8 2.74002 -0.00105 0.00000 0.00584 0.00692 2.74694 R9 3.93249 -0.01377 0.00000 0.00000 0.00000 3.93249 R10 4.79264 -0.00512 0.00000 0.02127 0.02378 4.81642 R11 2.02739 0.00008 0.00000 -0.00366 -0.00366 2.02373 R12 2.94253 -0.00070 0.00000 0.00089 0.00057 2.94310 R13 2.03466 0.00022 0.00000 -0.00064 -0.00064 2.03402 R14 2.05532 0.00195 0.00000 -0.00201 -0.00174 2.05358 R15 2.77510 0.00180 0.00000 0.00745 0.00659 2.78168 R16 2.62334 0.00028 0.00000 0.00305 0.00287 2.62621 R17 3.69879 -0.00171 0.00000 -0.20933 -0.20909 3.48970 R18 2.03190 0.00353 0.00000 0.00174 0.00463 2.03653 R19 2.72148 -0.00090 0.00000 0.00556 0.00553 2.72701 R20 2.05577 0.00009 0.00000 0.00007 0.00007 2.05584 R21 2.12307 -0.00010 0.00000 0.00059 0.00059 2.12366 R22 2.87166 0.00019 0.00000 0.00084 0.00140 2.87306 R23 2.14264 -0.00178 0.00000 0.00012 0.00046 2.14309 R24 2.05123 0.00028 0.00000 -0.00036 -0.00036 2.05087 R25 2.07213 0.00002 0.00000 0.00143 0.00143 2.07356 R26 2.76397 0.00033 0.00000 -0.00890 -0.00845 2.75552 R27 2.71477 0.00121 0.00000 -0.00014 0.00033 2.71510 R28 2.07452 0.00006 0.00000 -0.00179 -0.00179 2.07273 A1 2.11411 0.00003 0.00000 0.00710 0.00453 2.11864 A2 2.04996 0.00010 0.00000 -0.00331 -0.00207 2.04789 A3 2.11415 -0.00019 0.00000 -0.00249 -0.00138 2.11277 A4 1.71270 -0.00011 0.00000 0.06230 0.06237 1.77507 A5 2.18913 0.00163 0.00000 0.05708 0.05324 2.24237 A6 2.00058 0.00022 0.00000 -0.01256 -0.01296 1.98762 A7 2.08864 0.00041 0.00000 -0.01830 -0.01749 2.07115 A8 2.02024 -0.00202 0.00000 -0.02411 -0.02345 1.99678 A9 1.50882 0.00192 0.00000 -0.01601 -0.01692 1.49190 A10 1.73561 -0.00313 0.00000 0.01742 0.01867 1.75428 A11 1.28730 0.00125 0.00000 -0.05268 -0.05164 1.23566 A12 2.03781 -0.00045 0.00000 0.01605 0.01593 2.05374 A13 1.52598 -0.00116 0.00000 0.00135 0.00204 1.52802 A14 1.86917 0.00000 0.00000 -0.03457 -0.03627 1.83290 A15 2.27001 -0.00170 0.00000 0.02455 0.02398 2.29399 A16 1.82374 0.00236 0.00000 -0.03053 -0.02921 1.79454 A17 1.62269 0.00147 0.00000 -0.00889 -0.00959 1.61309 A18 2.05283 -0.00076 0.00000 0.02024 0.01979 2.07262 A19 1.20851 0.00088 0.00000 -0.02281 -0.01849 1.19002 A20 2.15745 -0.00197 0.00000 0.08506 0.08301 2.24046 A21 2.07504 -0.00074 0.00000 0.00373 0.00339 2.07844 A22 1.95289 -0.00011 0.00000 -0.00849 -0.00932 1.94357 A23 2.18116 -0.00015 0.00000 0.00384 0.00416 2.18531 A24 2.14857 0.00022 0.00000 0.00510 0.00549 2.15406 A25 1.65099 0.00132 0.00000 -0.02011 -0.02445 1.62654 A26 1.95174 -0.00366 0.00000 -0.01865 -0.01483 1.93690 A27 2.35273 -0.00049 0.00000 0.01206 0.01385 2.36657 A28 1.94261 -0.00041 0.00000 -0.00413 -0.00489 1.93772 A29 1.91190 -0.00023 0.00000 -0.00278 -0.00349 1.90841 A30 1.04566 0.00200 0.00000 0.01117 0.00929 1.05495 A31 1.41942 -0.00081 0.00000 0.05919 0.05730 1.47672 A32 2.04083 0.00031 0.00000 -0.01385 -0.01906 2.02178 A33 1.77687 -0.00254 0.00000 0.06704 0.06947 1.84634 A34 2.12791 -0.00247 0.00000 0.00184 0.00520 2.13310 A35 1.79643 0.00125 0.00000 -0.01487 -0.01552 1.78091 A36 1.90728 -0.00013 0.00000 -0.04369 -0.04450 1.86278 A37 2.06614 0.00068 0.00000 -0.00764 -0.00530 2.06084 A38 1.86726 -0.00097 0.00000 0.00477 0.00432 1.87158 A39 1.75177 0.00076 0.00000 0.01049 0.00757 1.75935 A40 1.77175 0.00037 0.00000 -0.00223 -0.00281 1.76894 A41 2.12638 -0.00172 0.00000 0.00040 0.00040 2.12678 A42 1.86228 0.00089 0.00000 -0.00579 -0.00406 1.85822 A43 1.81017 0.00059 0.00000 0.00396 0.00432 1.81449 A44 1.90460 -0.00003 0.00000 -0.00560 -0.00584 1.89876 A45 2.05851 0.00027 0.00000 -0.00083 -0.00059 2.05792 A46 1.70941 0.00083 0.00000 -0.00500 -0.00562 1.70379 A47 2.17980 -0.00176 0.00000 -0.00955 -0.00947 2.17033 A48 1.75305 0.00037 0.00000 0.01681 0.01668 1.76972 A49 1.75796 -0.00088 0.00000 0.04800 0.04988 1.80783 A50 1.90328 0.00025 0.00000 -0.00177 -0.00217 1.90110 A51 1.87495 0.00026 0.00000 -0.00106 -0.00160 1.87334 A52 2.03122 -0.00005 0.00000 0.00258 0.00255 2.03376 A53 1.85179 0.00099 0.00000 0.00025 -0.00150 1.85029 A54 1.85933 -0.00041 0.00000 0.00568 0.00686 1.86620 A55 1.93530 -0.00091 0.00000 -0.00579 -0.00447 1.93083 A56 1.87210 -0.00018 0.00000 0.00143 -0.00193 1.87017 A57 1.88940 -0.00048 0.00000 0.01814 0.01636 1.90576 D1 -1.23652 -0.00009 0.00000 0.04721 0.04964 -1.18688 D2 -1.23736 -0.00078 0.00000 0.11312 0.11628 -1.12108 D3 2.89559 0.00229 0.00000 0.04200 0.04369 2.93927 D4 0.34366 0.00214 0.00000 0.06150 0.06179 0.40545 D5 1.79928 -0.00070 0.00000 0.06088 0.06173 1.86101 D6 1.79845 -0.00139 0.00000 0.12679 0.12836 1.92681 D7 -0.35180 0.00168 0.00000 0.05567 0.05577 -0.29603 D8 -2.90372 0.00153 0.00000 0.07517 0.07387 -2.82985 D9 0.00395 -0.00099 0.00000 0.00185 0.00177 0.00571 D10 3.11019 -0.00248 0.00000 0.01620 0.01428 3.12447 D11 -3.02796 -0.00038 0.00000 -0.01230 -0.01075 -3.03871 D12 0.07828 -0.00187 0.00000 0.00205 0.00177 0.08005 D13 0.79094 0.00140 0.00000 -0.13065 -0.13013 0.66081 D14 -1.18453 0.00198 0.00000 -0.11329 -0.11169 -1.29621 D15 2.92769 0.00064 0.00000 -0.11603 -0.11607 2.81161 D16 0.95222 0.00122 0.00000 -0.09867 -0.09763 0.85459 D17 -1.29440 0.00074 0.00000 -0.11070 -0.11064 -1.40504 D18 3.01332 0.00132 0.00000 -0.09333 -0.09220 2.92113 D19 1.65016 0.00293 0.00000 -0.06079 -0.06310 1.58706 D20 -2.37203 0.00125 0.00000 -0.01490 -0.01439 -2.38641 D21 -0.36014 0.00160 0.00000 -0.00486 -0.00487 -0.36501 D22 0.27100 -0.00317 0.00000 -0.07177 -0.07160 0.19941 D23 -1.53719 -0.00433 0.00000 -0.06600 -0.06518 -1.60237 D24 2.76248 -0.00495 0.00000 -0.08302 -0.08200 2.68048 D25 1.96988 -0.00220 0.00000 -0.00933 -0.00985 1.96003 D26 0.16169 -0.00336 0.00000 -0.00356 -0.00344 0.15825 D27 -1.82183 -0.00398 0.00000 -0.02058 -0.02025 -1.84208 D28 2.39911 -0.00069 0.00000 -0.03209 -0.03392 2.36520 D29 0.59092 -0.00184 0.00000 -0.02631 -0.02751 0.56342 D30 -1.39259 -0.00246 0.00000 -0.04334 -0.04432 -1.43691 D31 -2.26878 -0.00355 0.00000 -0.04225 -0.04288 -2.31165 D32 2.20622 -0.00471 0.00000 -0.03647 -0.03646 2.16975 D33 0.22270 -0.00533 0.00000 -0.05350 -0.05328 0.16942 D34 1.16552 -0.00074 0.00000 -0.01368 -0.01530 1.15022 D35 -1.94150 0.00072 0.00000 -0.02769 -0.02752 -1.96902 D36 1.42345 -0.00071 0.00000 0.02971 0.02552 1.44897 D37 -1.68356 0.00075 0.00000 0.01570 0.01329 -1.67027 D38 2.76644 0.00024 0.00000 -0.02464 -0.02675 2.73969 D39 -0.34057 0.00170 0.00000 -0.03865 -0.03898 -0.37955 D40 -0.89197 0.00015 0.00000 -0.03240 -0.03386 -0.92584 D41 2.28420 0.00162 0.00000 -0.04641 -0.04609 2.23811 D42 -1.40098 0.00133 0.00000 -0.12911 -0.12865 -1.52963 D43 0.54082 0.00136 0.00000 -0.11077 -0.11229 0.42852 D44 2.61326 0.00309 0.00000 -0.15386 -0.15288 2.46038 D45 -1.72813 0.00312 0.00000 -0.13553 -0.13652 -1.86465 D46 0.43207 0.00332 0.00000 -0.16106 -0.15901 0.27307 D47 2.37387 0.00335 0.00000 -0.14273 -0.14265 2.23122 D48 -2.41561 -0.00305 0.00000 0.03165 0.03078 -2.38484 D49 -0.43084 -0.00289 0.00000 0.02791 0.02730 -0.40355 D50 1.50968 -0.00192 0.00000 0.02727 0.02729 1.53697 D51 2.21367 -0.00275 0.00000 0.04062 0.03899 2.25266 D52 -2.08475 -0.00259 0.00000 0.03688 0.03551 -2.04924 D53 -0.14422 -0.00162 0.00000 0.03624 0.03550 -0.10872 D54 1.73060 -0.00386 0.00000 0.04728 0.05117 1.78177 D55 -2.56781 -0.00370 0.00000 0.04354 0.04769 -2.52012 D56 -0.62728 -0.00272 0.00000 0.04290 0.04768 -0.57960 D57 0.27935 -0.00361 0.00000 0.03401 0.03382 0.31316 D58 2.26412 -0.00345 0.00000 0.03027 0.03034 2.29446 D59 -2.07854 -0.00248 0.00000 0.02963 0.03033 -2.04821 D60 0.58280 0.00366 0.00000 0.01312 0.01188 0.59468 D61 -3.02495 0.00032 0.00000 0.02624 0.02593 -2.99902 D62 0.31021 -0.00093 0.00000 0.14352 0.14136 0.45157 D63 2.51908 0.00195 0.00000 0.14955 0.14578 2.66486 D64 -1.62038 0.00121 0.00000 0.07824 0.07610 -1.54428 D65 -1.28282 -0.00775 0.00000 0.12644 0.12774 -1.15507 D66 0.92605 -0.00487 0.00000 0.13246 0.13216 1.05822 D67 3.06978 -0.00561 0.00000 0.06116 0.06249 3.13227 D68 2.31922 -0.00442 0.00000 0.11381 0.11420 2.43342 D69 -1.75510 -0.00154 0.00000 0.11984 0.11862 -1.63647 D70 0.38863 -0.00228 0.00000 0.04853 0.04895 0.43758 D71 1.60120 0.00110 0.00000 -0.13986 -0.14257 1.45863 D72 -3.00189 0.00389 0.00000 -0.12035 -0.12109 -3.12298 D73 -0.20552 0.00136 0.00000 -0.10631 -0.10579 -0.31131 D74 0.48618 -0.00143 0.00000 0.00399 0.00408 0.49026 D75 1.63998 -0.00736 0.00000 -0.05177 -0.05151 1.58847 D76 -2.54401 0.00300 0.00000 0.01973 0.02333 -2.52068 D77 -0.42317 0.00280 0.00000 0.02545 0.02414 -0.39903 D78 1.86182 0.00054 0.00000 -0.00866 -0.00421 1.85761 D79 -1.08690 0.00415 0.00000 0.02064 0.02245 -1.06445 D80 0.86783 0.00453 0.00000 0.01410 0.01553 0.88336 D81 2.76479 0.00498 0.00000 0.02801 0.02878 2.79356 D82 2.87450 0.00383 0.00000 0.02062 0.02200 2.89650 D83 -1.45396 0.00421 0.00000 0.01408 0.01508 -1.43888 D84 0.44300 0.00466 0.00000 0.02799 0.02833 0.47133 D85 0.85750 0.00368 0.00000 0.02816 0.02885 0.88635 D86 2.81223 0.00405 0.00000 0.02162 0.02193 2.83416 D87 -1.57400 0.00451 0.00000 0.03553 0.03518 -1.53882 D88 -0.71958 0.00380 0.00000 -0.01882 -0.01848 -0.73806 D89 -2.59691 0.00283 0.00000 -0.01967 -0.01943 -2.61634 D90 1.45560 0.00430 0.00000 -0.01316 -0.01272 1.44288 D91 -2.07817 -0.00039 0.00000 0.12033 0.11995 -1.95822 D92 -0.06351 0.00055 0.00000 0.11837 0.11627 0.05275 D93 1.99965 -0.00021 0.00000 0.11460 0.11372 2.11337 D94 2.34695 -0.00119 0.00000 -0.08807 -0.08790 2.25905 D95 0.31313 -0.00209 0.00000 -0.08564 -0.08389 0.22924 D96 -1.69897 -0.00170 0.00000 -0.08959 -0.08893 -1.78790 Item Value Threshold Converged? Maximum Force 0.005655 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 0.410966 0.001800 NO RMS Displacement 0.079570 0.001200 NO Predicted change in Energy= 6.395859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607990 0.279758 1.408503 2 6 0 -0.957080 1.156279 0.296823 3 6 0 -1.081650 -1.487560 -0.048816 4 6 0 -0.659082 -1.091866 1.284549 5 1 0 -0.220826 0.746535 2.308692 6 1 0 -0.401244 -1.794889 2.057738 7 6 0 0.647889 0.772934 -1.081452 8 1 0 0.139377 1.387468 -1.819492 9 6 0 0.692023 -0.662579 -0.758730 10 1 0 1.035215 -1.400105 -1.465612 11 1 0 -0.933492 -2.394087 -0.599374 12 1 0 -1.067354 2.193326 0.575859 13 6 0 -2.407222 -0.692959 -0.241247 14 1 0 -3.254968 -1.210953 -0.684583 15 1 0 -2.804320 -0.454856 0.782729 16 6 0 -1.876640 0.612474 -0.812049 17 1 0 -1.234189 0.167225 -1.633718 18 1 0 -2.475434 1.324946 -1.370306 19 6 0 2.446820 0.475240 0.307103 20 1 0 2.415270 0.938804 1.301154 21 8 0 1.824661 1.376975 -0.655195 22 8 0 1.611744 -0.693035 0.352862 23 1 0 3.439999 0.225179 -0.085486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458076 0.000000 3 C 2.339133 2.669245 0.000000 4 C 1.378161 2.473573 1.453616 0.000000 5 H 1.085411 2.181187 3.360066 2.149571 0.000000 6 H 2.183669 3.481260 2.234944 1.076356 2.560150 7 C 2.832018 2.150004 3.027784 3.283841 3.499776 8 H 3.493641 2.394671 3.590541 4.052123 4.193142 9 C 2.697208 2.672447 2.080982 2.486918 3.496852 10 H 3.712492 3.689243 2.548740 3.244849 4.520074 11 H 3.359608 3.661806 1.070914 2.306567 4.339153 12 H 2.136833 1.079578 3.733544 3.385471 2.410918 13 C 2.627753 2.410832 1.557422 2.354395 3.654403 14 H 3.689135 3.441981 2.281232 3.260412 4.690146 15 H 2.398982 2.498831 2.173829 2.293393 3.232081 16 C 2.578958 1.539777 2.371640 2.963604 3.535353 17 H 3.108038 2.186780 2.296410 3.229914 4.111582 18 H 3.507356 2.261231 3.405754 4.023477 4.353486 19 C 3.253176 3.471376 4.053315 3.613565 3.346086 20 H 3.096120 3.525438 4.465211 3.684499 2.828621 21 O 3.373503 2.948411 4.125518 4.003344 3.655967 22 O 2.643467 3.165747 2.836721 2.486716 3.042358 23 H 4.315228 4.510810 4.835300 4.518193 4.405172 6 7 8 9 10 6 H 0.000000 7 C 4.189142 0.000000 8 H 5.045055 1.086710 0.000000 9 C 3.226430 1.472004 2.373463 0.000000 10 H 3.825345 2.240468 2.949291 1.077686 0.000000 11 H 2.775351 3.572560 4.115810 2.380297 2.369425 12 H 4.306452 2.776014 2.800592 3.610088 4.636933 13 C 3.243999 3.491201 3.647491 3.142297 3.721491 14 H 4.000631 4.396089 4.422825 3.985592 4.364797 15 H 3.032509 4.111007 4.339476 3.826703 4.548687 16 C 4.025900 2.543928 2.383250 2.868210 3.599516 17 H 4.262691 2.052827 1.846669 2.272547 2.763146 18 H 5.078102 3.184854 2.653848 3.789071 4.445182 19 C 4.040999 2.291912 3.267853 2.347328 2.941440 20 H 3.997279 2.971188 3.888370 3.126840 3.876860 21 O 4.730262 1.389731 2.048385 2.335245 2.998695 22 O 2.858811 2.266128 3.348952 1.443070 2.034498 23 H 4.840375 3.014608 3.905355 2.965256 3.213920 11 12 13 14 15 11 H 0.000000 12 H 4.737452 0.000000 13 C 2.279029 3.285353 0.000000 14 H 2.606975 4.238335 1.087905 0.000000 15 H 3.028336 3.173754 1.123791 1.711072 0.000000 16 C 3.158191 2.253958 1.520357 2.289305 2.131455 17 H 2.778598 3.002525 2.013677 2.623695 2.948137 18 H 4.099162 2.554277 2.313302 2.740195 2.812725 19 C 4.525621 3.920902 5.022658 6.028024 5.354042 20 H 5.092580 3.772075 5.319593 6.380924 5.427261 21 O 4.672412 3.247411 4.729145 5.700953 5.181765 22 O 3.206019 3.944410 4.062641 5.002940 4.443324 23 H 5.123676 4.962582 5.920914 6.873425 6.340959 16 17 18 19 20 16 C 0.000000 17 H 1.134077 0.000000 18 H 1.085275 1.717671 0.000000 19 C 4.468069 4.172708 5.269182 0.000000 20 H 4.795061 4.746299 5.586124 1.097280 0.000000 21 O 3.782684 3.431846 4.359462 1.458158 2.090004 22 O 3.902588 3.575735 4.873045 1.436772 2.051294 23 H 5.380013 4.924268 6.152446 1.096841 1.866039 21 22 23 21 O 0.000000 22 O 2.312240 0.000000 23 H 2.064102 2.092315 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571240 -0.484810 1.372249 2 6 0 -0.664161 0.922153 1.001025 3 6 0 -1.395160 -0.936449 -0.769882 4 6 0 -0.939318 -1.483885 0.497210 5 1 0 -0.117546 -0.718630 2.330167 6 1 0 -0.882066 -2.539277 0.700713 7 6 0 0.853730 1.074643 -0.513990 8 1 0 0.530924 2.093212 -0.712113 9 6 0 0.547112 -0.252874 -1.071197 10 1 0 0.732113 -0.499228 -2.103907 11 1 0 -1.444963 -1.364871 -1.750101 12 1 0 -0.537122 1.602176 1.829830 13 6 0 -2.488662 0.082673 -0.332610 14 1 0 -3.418098 0.110212 -0.897348 15 1 0 -2.854935 -0.236344 0.680789 16 6 0 -1.645603 1.328772 -0.113581 17 1 0 -1.097038 1.315572 -1.106069 18 1 0 -2.039471 2.339957 -0.099665 19 6 0 2.481143 -0.343677 0.255916 20 1 0 2.524049 -0.545287 1.333662 21 8 0 2.123595 1.054930 0.050284 22 8 0 1.393426 -1.113883 -0.280710 23 1 0 3.400940 -0.525151 -0.313384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1426836 1.0666769 0.9433457 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2669923751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 -0.031177 0.000784 0.014583 Ang= -3.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874260011431E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0023 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 -0.001325300 0.002219031 0.003337935 2 6 0.022064965 -0.011605799 -0.022075571 3 6 0.025025496 0.019907470 0.004288932 4 6 -0.000981282 0.004715118 -0.000716764 5 1 -0.001218020 0.000056224 0.000667641 6 1 0.005200827 0.000110136 -0.001527342 7 6 -0.029427603 0.007867924 0.035079900 8 1 0.010591171 -0.006931016 -0.002852188 9 6 -0.012024834 -0.001366228 -0.003397749 10 1 -0.009121728 -0.003685662 -0.003563118 11 1 -0.002706572 -0.005954320 0.008405689 12 1 0.006066503 0.003523311 -0.009248464 13 6 0.000708629 0.000075269 0.004548167 14 1 0.006381180 -0.000705558 -0.011930254 15 1 -0.008732472 -0.004841597 -0.002320971 16 6 0.012334333 -0.010727926 -0.001363426 17 1 -0.010199784 0.013580560 -0.012775947 18 1 -0.010594892 0.001141415 0.012251538 19 6 -0.002133071 0.002178811 -0.000041651 20 1 0.000460848 0.000265767 0.000180991 21 8 -0.003169789 0.002250876 0.005565738 22 8 0.002633527 -0.011504676 -0.002751372 23 1 0.000167871 -0.000569128 0.000238285 ------------------------------------------------------------------- Cartesian Forces: Max 0.035079900 RMS 0.009752347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022900220 RMS 0.003402659 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00223 0.00420 0.00562 0.00757 0.00883 Eigenvalues --- 0.01103 0.01228 0.01309 0.01538 0.01642 Eigenvalues --- 0.01810 0.02004 0.02290 0.02414 0.02689 Eigenvalues --- 0.02746 0.03605 0.03913 0.04062 0.04349 Eigenvalues --- 0.04446 0.04698 0.04959 0.05363 0.05725 Eigenvalues --- 0.06095 0.06480 0.06504 0.07184 0.07454 Eigenvalues --- 0.08415 0.08529 0.08918 0.09903 0.10257 Eigenvalues --- 0.10305 0.11650 0.17773 0.19820 0.21047 Eigenvalues --- 0.21640 0.22900 0.23879 0.24464 0.25112 Eigenvalues --- 0.25139 0.26073 0.26396 0.26709 0.27561 Eigenvalues --- 0.27939 0.28874 0.29969 0.30927 0.32531 Eigenvalues --- 0.33636 0.34191 0.41884 0.54167 0.54647 Eigenvalues --- 0.608471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D96 D95 D94 D92 D91 1 0.30840 0.29852 0.29050 -0.26649 -0.26356 D93 D78 D77 D76 D71 1 -0.26285 -0.21312 -0.20723 -0.18794 0.14726 RFO step: Lambda0=1.562966128D-02 Lambda=-2.20277908D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.07268431 RMS(Int)= 0.03811464 Iteration 2 RMS(Cart)= 0.05247336 RMS(Int)= 0.00547316 Iteration 3 RMS(Cart)= 0.00394089 RMS(Int)= 0.00423002 Iteration 4 RMS(Cart)= 0.00000379 RMS(Int)= 0.00423002 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00423002 Iteration 1 RMS(Cart)= 0.00003816 RMS(Int)= 0.00003953 Iteration 2 RMS(Cart)= 0.00002188 RMS(Int)= 0.00004411 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00005007 Iteration 4 RMS(Cart)= 0.00000719 RMS(Int)= 0.00005423 Iteration 5 RMS(Cart)= 0.00000412 RMS(Int)= 0.00005679 Iteration 6 RMS(Cart)= 0.00000236 RMS(Int)= 0.00005831 Iteration 7 RMS(Cart)= 0.00000135 RMS(Int)= 0.00005919 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00005970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75537 -0.00008 0.00000 -0.01732 -0.01792 2.73745 R2 2.60435 -0.00278 0.00000 0.00795 0.00678 2.61113 R3 2.05113 0.00014 0.00000 0.00162 0.00162 2.05275 R4 4.06292 -0.02290 0.00000 0.00000 0.00000 4.06292 R5 4.52527 -0.01106 0.00000 -0.12005 -0.12088 4.40439 R6 2.04011 0.00037 0.00000 0.00104 0.00104 2.04114 R7 2.90976 0.00187 0.00000 -0.00373 -0.00377 2.90599 R8 2.74694 -0.00084 0.00000 -0.00923 -0.00968 2.73726 R9 3.93249 -0.01638 0.00000 0.00000 0.00000 3.93249 R10 4.81642 -0.00674 0.00000 0.00070 0.00116 4.81758 R11 2.02373 0.00034 0.00000 0.00236 0.00236 2.02609 R12 2.94310 0.00032 0.00000 -0.00190 -0.00043 2.94267 R13 2.03402 0.00008 0.00000 0.00397 0.00397 2.03799 R14 2.05358 0.00360 0.00000 -0.00819 -0.00733 2.04625 R15 2.78168 0.00024 0.00000 -0.00153 -0.00267 2.77901 R16 2.62621 -0.00093 0.00000 0.00855 0.00906 2.63527 R17 3.48970 -0.00133 0.00000 -0.16673 -0.16672 3.32297 R18 2.03653 0.00398 0.00000 -0.00153 -0.00108 2.03546 R19 2.72701 -0.00113 0.00000 0.01305 0.01267 2.73967 R20 2.05584 0.00023 0.00000 0.00117 0.00117 2.05702 R21 2.12366 -0.00005 0.00000 -0.00182 -0.00182 2.12184 R22 2.87306 -0.00076 0.00000 0.00025 0.00240 2.87545 R23 2.14309 -0.00110 0.00000 0.00168 0.00045 2.14354 R24 2.05087 0.00029 0.00000 -0.00022 -0.00022 2.05065 R25 2.07356 0.00026 0.00000 -0.00862 -0.00862 2.06494 R26 2.75552 0.00165 0.00000 0.01938 0.01944 2.77496 R27 2.71510 0.00257 0.00000 -0.01358 -0.01402 2.70109 R28 2.07273 0.00020 0.00000 0.00470 0.00470 2.07743 A1 2.11864 0.00011 0.00000 -0.00207 -0.00108 2.11756 A2 2.04789 -0.00010 0.00000 0.00669 0.00596 2.05385 A3 2.11277 -0.00005 0.00000 -0.00755 -0.00842 2.10435 A4 1.77507 -0.00147 0.00000 -0.04369 -0.04305 1.73201 A5 2.24237 0.00079 0.00000 -0.03178 -0.03156 2.21081 A6 1.98762 0.00070 0.00000 0.00099 0.00016 1.98778 A7 2.07115 0.00068 0.00000 0.02059 0.02003 2.09118 A8 1.99678 -0.00204 0.00000 0.03606 0.03647 2.03326 A9 1.49190 0.00268 0.00000 -0.00584 -0.00648 1.48542 A10 1.75428 -0.00327 0.00000 0.02458 0.02528 1.77956 A11 1.23566 0.00161 0.00000 -0.01268 -0.01283 1.22282 A12 2.05374 -0.00079 0.00000 -0.01174 -0.01030 2.04345 A13 1.52802 -0.00274 0.00000 -0.00579 -0.00442 1.52360 A14 1.83290 -0.00105 0.00000 0.01000 0.01066 1.84356 A15 2.29399 -0.00207 0.00000 -0.02486 -0.02646 2.26753 A16 1.79454 0.00365 0.00000 0.01793 0.01729 1.81182 A17 1.61309 0.00202 0.00000 0.05486 0.05493 1.66803 A18 2.07262 -0.00037 0.00000 -0.01635 -0.01786 2.05476 A19 1.19002 0.00106 0.00000 0.05842 0.05974 1.24976 A20 2.24046 -0.00211 0.00000 -0.04252 -0.04366 2.19679 A21 2.07844 -0.00141 0.00000 -0.01730 -0.01601 2.06243 A22 1.94357 -0.00046 0.00000 0.01499 0.01452 1.95809 A23 2.18531 0.00003 0.00000 -0.01448 -0.01658 2.16873 A24 2.15406 0.00041 0.00000 -0.00262 -0.00478 2.14928 A25 1.62654 0.00129 0.00000 0.03484 0.03445 1.66099 A26 1.93690 -0.00417 0.00000 -0.02740 -0.02555 1.91135 A27 2.36657 -0.00164 0.00000 -0.02900 -0.02711 2.33946 A28 1.93772 -0.00002 0.00000 0.03495 0.03826 1.97599 A29 1.90841 0.00050 0.00000 0.01327 0.00677 1.91518 A30 1.05495 0.00235 0.00000 0.03239 0.03333 1.08828 A31 1.47672 -0.00108 0.00000 0.04159 0.04058 1.51730 A32 2.02178 0.00123 0.00000 -0.01146 -0.01171 2.01007 A33 1.84634 -0.00522 0.00000 -0.02386 -0.01714 1.82920 A34 2.13310 -0.00396 0.00000 0.00858 0.00951 2.14261 A35 1.78091 0.00268 0.00000 -0.01770 -0.02694 1.75397 A36 1.86278 0.00096 0.00000 0.04316 0.04537 1.90815 A37 2.06084 0.00102 0.00000 -0.00664 -0.00619 2.05465 A38 1.87158 -0.00052 0.00000 -0.01880 -0.01939 1.85219 A39 1.75935 -0.00002 0.00000 0.02113 0.02115 1.78049 A40 1.76894 0.00006 0.00000 0.02718 0.02730 1.79624 A41 2.12678 -0.00144 0.00000 -0.02657 -0.02628 2.10050 A42 1.85822 0.00100 0.00000 0.00238 0.00216 1.86039 A43 1.81449 0.00076 0.00000 -0.00413 -0.00458 1.80991 A44 1.89876 -0.00063 0.00000 -0.01576 -0.01639 1.88236 A45 2.05792 0.00038 0.00000 0.00535 0.00572 2.06365 A46 1.70379 0.00120 0.00000 0.01918 0.01928 1.72308 A47 2.17033 -0.00202 0.00000 -0.00564 -0.00525 2.16508 A48 1.76972 0.00051 0.00000 0.00154 0.00158 1.77130 A49 1.80783 -0.00113 0.00000 0.00956 0.00958 1.81741 A50 1.90110 0.00054 0.00000 -0.00033 0.00728 1.90839 A51 1.87334 0.00011 0.00000 0.01117 0.01711 1.89045 A52 2.03376 -0.00022 0.00000 0.00230 0.00189 2.03566 A53 1.85029 0.00204 0.00000 -0.01460 -0.03953 1.81076 A54 1.86620 -0.00098 0.00000 -0.01161 -0.00774 1.85846 A55 1.93083 -0.00122 0.00000 0.01093 0.01556 1.94639 A56 1.87017 -0.00140 0.00000 0.01228 -0.01927 1.85090 A57 1.90576 -0.00274 0.00000 -0.02890 -0.05720 1.84856 D1 -1.18688 -0.00081 0.00000 -0.02562 -0.02419 -1.21107 D2 -1.12108 -0.00151 0.00000 -0.03414 -0.03303 -1.15411 D3 2.93927 0.00228 0.00000 -0.04095 -0.04010 2.89918 D4 0.40545 0.00164 0.00000 -0.05198 -0.05210 0.35335 D5 1.86101 -0.00136 0.00000 -0.06131 -0.06045 1.80055 D6 1.92681 -0.00205 0.00000 -0.06983 -0.06929 1.85752 D7 -0.29603 0.00174 0.00000 -0.07664 -0.07636 -0.37238 D8 -2.82985 0.00109 0.00000 -0.08767 -0.08836 -2.91821 D9 0.00571 -0.00163 0.00000 0.01840 0.01861 0.02432 D10 3.12447 -0.00251 0.00000 -0.08312 -0.08301 3.04145 D11 -3.03871 -0.00106 0.00000 0.05464 0.05513 -2.98357 D12 0.08005 -0.00194 0.00000 -0.04688 -0.04649 0.03356 D13 0.66081 0.00309 0.00000 0.04624 0.04549 0.70630 D14 -1.29621 0.00288 0.00000 0.02245 0.02924 -1.26698 D15 2.81161 0.00184 0.00000 0.03747 0.03539 2.84700 D16 0.85459 0.00163 0.00000 0.01368 0.01914 0.87373 D17 -1.40504 0.00191 0.00000 0.02730 0.02653 -1.37850 D18 2.92113 0.00170 0.00000 0.00351 0.01028 2.93141 D19 1.58706 0.00346 0.00000 0.02094 0.02081 1.60787 D20 -2.38641 0.00129 0.00000 0.02212 0.02134 -2.36508 D21 -0.36501 0.00149 0.00000 0.00190 0.00216 -0.36284 D22 0.19941 -0.00180 0.00000 0.03136 0.03123 0.23064 D23 -1.60237 -0.00323 0.00000 0.01708 0.01722 -1.58515 D24 2.68048 -0.00366 0.00000 0.02344 0.02380 2.70428 D25 1.96003 -0.00200 0.00000 -0.02110 -0.02153 1.93850 D26 0.15825 -0.00343 0.00000 -0.03538 -0.03553 0.12272 D27 -1.84208 -0.00386 0.00000 -0.02902 -0.02896 -1.87104 D28 2.36520 -0.00024 0.00000 -0.01131 -0.01183 2.35337 D29 0.56342 -0.00167 0.00000 -0.02560 -0.02583 0.53758 D30 -1.43691 -0.00210 0.00000 -0.01924 -0.01926 -1.45618 D31 -2.31165 -0.00300 0.00000 0.01498 0.01481 -2.29684 D32 2.16975 -0.00443 0.00000 0.00070 0.00081 2.17056 D33 0.16942 -0.00486 0.00000 0.00706 0.00738 0.17680 D34 1.15022 0.00006 0.00000 0.00882 0.00766 1.15788 D35 -1.96902 0.00093 0.00000 0.10838 0.10815 -1.86087 D36 1.44897 -0.00008 0.00000 -0.00816 -0.00939 1.43957 D37 -1.67027 0.00079 0.00000 0.09140 0.09110 -1.57917 D38 2.73969 0.00040 0.00000 0.07756 0.07630 2.81598 D39 -0.37955 0.00126 0.00000 0.17712 0.17679 -0.20276 D40 -0.92584 0.00081 0.00000 0.02563 0.02582 -0.90002 D41 2.23811 0.00168 0.00000 0.12519 0.12631 2.36442 D42 -1.52963 0.00145 0.00000 0.05734 0.05777 -1.47186 D43 0.42852 0.00201 0.00000 0.01475 0.00923 0.43775 D44 2.46038 0.00362 0.00000 0.08342 0.08451 2.54489 D45 -1.86465 0.00417 0.00000 0.04083 0.03597 -1.82868 D46 0.27307 0.00408 0.00000 0.07324 0.07354 0.34660 D47 2.23122 0.00464 0.00000 0.03066 0.02500 2.25621 D48 -2.38484 -0.00361 0.00000 -0.06132 -0.06139 -2.44622 D49 -0.40355 -0.00332 0.00000 -0.04410 -0.04419 -0.44774 D50 1.53697 -0.00240 0.00000 -0.03901 -0.03983 1.49715 D51 2.25266 -0.00236 0.00000 -0.06030 -0.06088 2.19178 D52 -2.04924 -0.00208 0.00000 -0.04308 -0.04369 -2.09292 D53 -0.10872 -0.00116 0.00000 -0.03799 -0.03932 -0.14804 D54 1.78177 -0.00436 0.00000 -0.06342 -0.06251 1.71926 D55 -2.52012 -0.00408 0.00000 -0.04620 -0.04532 -2.56544 D56 -0.57960 -0.00316 0.00000 -0.04111 -0.04095 -0.62055 D57 0.31316 -0.00376 0.00000 -0.10989 -0.11014 0.20303 D58 2.29446 -0.00347 0.00000 -0.09266 -0.09294 2.20151 D59 -2.04821 -0.00256 0.00000 -0.08758 -0.08858 -2.13679 D60 0.59468 0.00399 0.00000 -0.04070 -0.04117 0.55351 D61 -2.99902 0.00071 0.00000 0.02604 0.02343 -2.97558 D62 0.45157 -0.00141 0.00000 -0.05028 -0.05064 0.40092 D63 2.66486 0.00144 0.00000 -0.05262 -0.05215 2.61271 D64 -1.54428 0.00261 0.00000 -0.00534 -0.00912 -1.55340 D65 -1.15507 -0.00861 0.00000 0.00718 0.00659 -1.14848 D66 1.05822 -0.00576 0.00000 0.00485 0.00509 1.06330 D67 3.13227 -0.00459 0.00000 0.05213 0.04811 -3.10280 D68 2.43342 -0.00528 0.00000 -0.06288 -0.06245 2.37098 D69 -1.63647 -0.00244 0.00000 -0.06521 -0.06395 -1.70043 D70 0.43758 -0.00127 0.00000 -0.01793 -0.02093 0.41665 D71 1.45863 0.00103 0.00000 0.29726 0.29497 1.75360 D72 -3.12298 0.00407 0.00000 0.22746 0.22626 -2.89672 D73 -0.31131 0.00113 0.00000 0.26278 0.26345 -0.04786 D74 0.49026 -0.00131 0.00000 -0.00487 -0.00498 0.48528 D75 1.58847 -0.00767 0.00000 0.03733 0.03867 1.62714 D76 -2.52068 0.00217 0.00000 -0.21145 -0.20573 -2.72641 D77 -0.39903 0.00258 0.00000 -0.24262 -0.23722 -0.63625 D78 1.85761 -0.00003 0.00000 -0.22006 -0.21781 1.63979 D79 -1.06445 0.00426 0.00000 0.00471 0.00603 -1.05841 D80 0.88336 0.00417 0.00000 -0.00683 -0.00631 0.87705 D81 2.79356 0.00496 0.00000 0.00777 0.00855 2.80211 D82 2.89650 0.00402 0.00000 0.01495 0.01548 2.91198 D83 -1.43888 0.00393 0.00000 0.00341 0.00314 -1.43574 D84 0.47133 0.00472 0.00000 0.01801 0.01799 0.48932 D85 0.88635 0.00400 0.00000 -0.00672 -0.00606 0.88029 D86 2.83416 0.00391 0.00000 -0.01826 -0.01841 2.81575 D87 -1.53882 0.00470 0.00000 -0.00366 -0.00355 -1.54238 D88 -0.73806 0.00402 0.00000 0.01944 0.01998 -0.71807 D89 -2.61634 0.00287 0.00000 0.02017 0.02156 -2.59478 D90 1.44288 0.00445 0.00000 0.01888 0.01962 1.46250 D91 -1.95822 -0.00089 0.00000 -0.40980 -0.40645 -2.36468 D92 0.05275 0.00055 0.00000 -0.40450 -0.40352 -0.35077 D93 2.11337 -0.00032 0.00000 -0.40482 -0.40832 1.70504 D94 2.25905 -0.00049 0.00000 0.40024 0.39454 2.65358 D95 0.22924 -0.00216 0.00000 0.40248 0.39776 0.62700 D96 -1.78790 -0.00153 0.00000 0.41882 0.42116 -1.36674 Item Value Threshold Converged? Maximum Force 0.005328 0.000450 NO RMS Force 0.002189 0.000300 NO Maximum Displacement 0.855367 0.001800 NO RMS Displacement 0.116429 0.001200 NO Predicted change in Energy=-2.967052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693739 0.328644 1.424021 2 6 0 -1.054430 1.178444 0.307701 3 6 0 -1.071219 -1.485590 -0.020024 4 6 0 -0.702702 -1.048434 1.310852 5 1 0 -0.297199 0.807191 2.314933 6 1 0 -0.359493 -1.722969 2.079149 7 6 0 0.638340 0.811872 -0.966141 8 1 0 0.111697 1.413203 -1.696597 9 6 0 0.705116 -0.630239 -0.685981 10 1 0 1.065065 -1.347537 -1.404382 11 1 0 -0.917766 -2.431653 -0.500591 12 1 0 -1.237260 2.207010 0.582109 13 6 0 -2.396565 -0.720793 -0.308807 14 1 0 -3.189043 -1.258472 -0.826271 15 1 0 -2.854542 -0.501447 0.692635 16 6 0 -1.885105 0.605154 -0.852512 17 1 0 -1.164384 0.205094 -1.631729 18 1 0 -2.483498 1.290922 -1.443454 19 6 0 2.533804 0.402247 0.247410 20 1 0 2.867910 0.778455 1.217398 21 8 0 1.763245 1.446286 -0.440012 22 8 0 1.575585 -0.634000 0.473377 23 1 0 3.317692 0.080865 -0.453132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448596 0.000000 3 C 2.349298 2.684169 0.000000 4 C 1.381749 2.467593 1.448496 0.000000 5 H 1.086266 2.177202 3.362733 2.148477 0.000000 6 H 2.179456 3.469750 2.229221 1.078457 2.541886 7 C 2.778636 2.150003 3.015967 3.231691 3.411847 8 H 3.400479 2.330702 3.551505 3.970851 4.077600 9 C 2.707094 2.711962 2.080983 2.478746 3.475100 10 H 3.728651 3.715383 2.549356 3.253761 4.509093 11 H 3.372471 3.702001 1.072161 2.289296 4.336172 12 H 2.128965 1.080127 3.745054 3.378570 2.417827 13 C 2.646437 2.405932 1.557194 2.366393 3.691353 14 H 3.716086 3.432350 2.277454 3.285317 4.743088 15 H 2.427560 2.492110 2.157929 2.304735 3.299149 16 C 2.584263 1.537783 2.393044 2.968598 3.548939 17 H 3.094249 2.172760 2.337666 3.231604 4.085421 18 H 3.514489 2.263058 3.424866 4.028651 4.374857 19 C 3.436112 3.671722 4.078191 3.702750 3.528911 20 H 3.595882 4.046268 4.708912 4.011923 3.350123 21 O 3.280322 2.927474 4.099569 3.920465 3.499085 22 O 2.642014 3.198340 2.823865 2.462460 2.995944 23 H 4.435840 4.571542 4.680160 4.533268 4.610550 6 7 8 9 10 6 H 0.000000 7 C 4.085937 0.000000 8 H 4.930909 1.082829 0.000000 9 C 3.158068 1.470589 2.355663 0.000000 10 H 3.782235 2.244371 2.935301 1.077117 0.000000 11 H 2.732940 3.627487 4.156097 2.431709 2.433879 12 H 4.296084 2.803812 2.764474 3.664813 4.677783 13 C 3.294898 3.462917 3.573692 3.125841 3.684559 14 H 4.082104 4.353705 4.334766 3.947003 4.294133 15 H 3.104803 4.083695 4.262967 3.819467 4.525115 16 C 4.042559 2.534446 2.313577 2.874573 3.580652 17 H 4.258625 2.015192 1.758442 2.255493 2.726315 18 H 5.099379 3.194243 2.610378 3.798932 4.422137 19 C 4.030259 2.287637 3.266160 2.298118 2.819106 20 H 4.173233 3.120888 4.060909 3.207015 3.826725 21 O 4.571254 1.394526 2.075503 2.343521 3.036924 22 O 2.740234 2.245259 3.323071 1.449772 2.072617 23 H 4.815387 2.824266 3.687782 2.717617 2.831878 11 12 13 14 15 11 H 0.000000 12 H 4.774046 0.000000 13 C 2.269508 3.272576 0.000000 14 H 2.577037 4.219308 1.088526 0.000000 15 H 2.983384 3.156510 1.122827 1.729755 0.000000 16 C 3.206523 2.245837 1.521625 2.274653 2.133507 17 H 2.879709 2.985642 2.031171 2.624886 2.959476 18 H 4.147056 2.548574 2.311272 2.716269 2.813030 19 C 4.528116 4.194058 5.087154 6.054896 5.481712 20 H 5.252393 4.392810 5.682582 6.709123 5.887273 21 O 4.714859 3.259825 4.692277 5.655976 5.138142 22 O 3.224433 3.999407 4.049360 4.978024 4.437529 23 H 4.924846 5.132232 5.772020 6.653620 6.304628 16 17 18 19 20 16 C 0.000000 17 H 1.134313 0.000000 18 H 1.085157 1.718876 0.000000 19 C 4.558263 4.152906 5.368621 0.000000 20 H 5.187071 4.970479 5.998360 1.092719 0.000000 21 O 3.766711 3.395844 4.366447 1.468444 2.100783 22 O 3.907666 3.555696 4.884232 1.429355 2.053948 23 H 5.244376 4.636111 6.008226 1.099329 1.865370 21 22 23 21 O 0.000000 22 O 2.279712 0.000000 23 H 2.069022 2.098663 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593423 -0.373355 1.416156 2 6 0 -0.752105 0.990149 0.953437 3 6 0 -1.356912 -1.031003 -0.706056 4 6 0 -0.906580 -1.447972 0.605995 5 1 0 -0.104672 -0.527490 2.373934 6 1 0 -0.724614 -2.478416 0.867037 7 6 0 0.823043 1.043846 -0.508937 8 1 0 0.445824 2.028562 -0.755024 9 6 0 0.567622 -0.308007 -1.028443 10 1 0 0.762956 -0.586230 -2.050508 11 1 0 -1.414642 -1.585327 -1.621982 12 1 0 -0.703852 1.727783 1.740992 13 6 0 -2.478742 0.005299 -0.402036 14 1 0 -3.368328 -0.012842 -1.029090 15 1 0 -2.881165 -0.259370 0.612236 16 6 0 -1.684010 1.291708 -0.232055 17 1 0 -1.066354 1.239180 -1.182007 18 1 0 -2.113113 2.285527 -0.307944 19 6 0 2.575427 -0.299361 0.089588 20 1 0 2.980288 -0.568164 1.068295 21 8 0 2.058183 1.074126 0.137759 22 8 0 1.410566 -1.092907 -0.147977 23 1 0 3.271757 -0.340787 -0.760079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1592044 1.0595179 0.9378720 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1798122572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 0.028240 0.001567 -0.011894 Ang= 3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.855048102757E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0023 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 -0.002810907 0.000024092 0.002599854 2 6 0.020040309 -0.009962836 -0.016026017 3 6 0.020535057 0.021187713 0.006134434 4 6 0.004151360 0.003687423 -0.000664246 5 1 -0.002302723 0.000424254 0.001044934 6 1 0.002317079 0.000422191 -0.001289373 7 6 -0.024922820 0.008845391 0.032203829 8 1 0.013856577 -0.002804286 -0.004722363 9 6 -0.017132433 -0.002566648 -0.003363226 10 1 -0.007966369 -0.002586697 -0.001997609 11 1 -0.000253313 -0.003837622 0.006260049 12 1 0.007735572 0.004582988 -0.009296190 13 6 0.001618941 -0.000378053 0.002422198 14 1 0.006435347 -0.000750183 -0.009503693 15 1 -0.009546534 -0.004724112 -0.003193304 16 6 0.012462028 -0.012552757 0.001656754 17 1 -0.013357981 0.011197416 -0.013793308 18 1 -0.011233586 0.000725857 0.011738546 19 6 -0.001992441 0.002661543 0.000955161 20 1 -0.001195969 0.000792202 0.000375823 21 8 -0.003778989 0.000923508 -0.000383881 22 8 0.005760968 -0.015300979 -0.002693796 23 1 0.001580827 -0.000010406 0.001535422 ------------------------------------------------------------------- Cartesian Forces: Max 0.032203829 RMS 0.009277339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019727205 RMS 0.003246022 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00342 0.00432 0.00546 0.00766 0.00890 Eigenvalues --- 0.01168 0.01267 0.01322 0.01541 0.01658 Eigenvalues --- 0.01808 0.02007 0.02292 0.02431 0.02700 Eigenvalues --- 0.02754 0.03626 0.03935 0.04061 0.04360 Eigenvalues --- 0.04475 0.04729 0.04987 0.05392 0.05719 Eigenvalues --- 0.06130 0.06482 0.06510 0.07122 0.07476 Eigenvalues --- 0.08471 0.08527 0.08881 0.10039 0.10199 Eigenvalues --- 0.10383 0.11704 0.17743 0.19824 0.21112 Eigenvalues --- 0.21457 0.22921 0.23456 0.24495 0.25106 Eigenvalues --- 0.25141 0.26055 0.26369 0.26713 0.27126 Eigenvalues --- 0.27682 0.28889 0.30077 0.30542 0.31357 Eigenvalues --- 0.33545 0.34275 0.41523 0.54187 0.54792 Eigenvalues --- 0.608931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R17 D65 D46 D66 D47 1 0.23229 -0.20637 0.19347 -0.19028 0.18076 D44 D72 D45 D71 D68 1 0.17802 0.16854 0.16531 0.16027 -0.15520 RFO step: Lambda0=2.462929099D-02 Lambda=-1.45057614D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.08189368 RMS(Int)= 0.00721046 Iteration 2 RMS(Cart)= 0.00870172 RMS(Int)= 0.00175817 Iteration 3 RMS(Cart)= 0.00008181 RMS(Int)= 0.00175694 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00175694 Iteration 1 RMS(Cart)= 0.00022233 RMS(Int)= 0.00012662 Iteration 2 RMS(Cart)= 0.00007967 RMS(Int)= 0.00014050 Iteration 3 RMS(Cart)= 0.00003236 RMS(Int)= 0.00015395 Iteration 4 RMS(Cart)= 0.00001547 RMS(Int)= 0.00016165 Iteration 5 RMS(Cart)= 0.00000829 RMS(Int)= 0.00016590 Iteration 6 RMS(Cart)= 0.00000467 RMS(Int)= 0.00016826 Iteration 7 RMS(Cart)= 0.00000266 RMS(Int)= 0.00016959 Iteration 8 RMS(Cart)= 0.00000153 RMS(Int)= 0.00017034 Iteration 9 RMS(Cart)= 0.00000087 RMS(Int)= 0.00017077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73745 0.00043 0.00000 0.01471 0.01401 2.75146 R2 2.61113 -0.00299 0.00000 0.00035 -0.00020 2.61092 R3 2.05275 0.00020 0.00000 -0.00081 -0.00081 2.05193 R4 4.06292 -0.01973 0.00000 0.00000 0.00000 4.06292 R5 4.40439 -0.00774 0.00000 -0.02947 -0.02884 4.37555 R6 2.04114 0.00069 0.00000 -0.00075 -0.00075 2.04039 R7 2.90599 0.00209 0.00000 0.00533 0.00511 2.91110 R8 2.73726 -0.00078 0.00000 0.00987 0.01011 2.74737 R9 3.93249 -0.01656 0.00000 0.00000 0.00000 3.93249 R10 4.81758 -0.00677 0.00000 -0.01666 -0.01439 4.80319 R11 2.02609 0.00054 0.00000 -0.00203 -0.00203 2.02406 R12 2.94267 0.00022 0.00000 0.00613 0.00688 2.94955 R13 2.03799 -0.00045 0.00000 -0.00246 -0.00246 2.03553 R14 2.04625 0.00337 0.00000 0.00806 0.00814 2.05439 R15 2.77901 0.00155 0.00000 0.00141 -0.00039 2.77862 R16 2.63527 -0.00281 0.00000 -0.00725 -0.00786 2.62742 R17 3.32297 0.00273 0.00000 -0.22371 -0.22329 3.09968 R18 2.03546 0.00240 0.00000 0.00000 0.00200 2.03746 R19 2.73967 0.00050 0.00000 -0.00241 -0.00222 2.73745 R20 2.05702 0.00020 0.00000 0.00030 0.00030 2.05732 R21 2.12184 0.00012 0.00000 -0.00031 -0.00031 2.12153 R22 2.87545 -0.00156 0.00000 -0.00876 -0.00754 2.86791 R23 2.14354 -0.00099 0.00000 0.00832 0.00697 2.15051 R24 2.05065 0.00026 0.00000 -0.00112 -0.00112 2.04953 R25 2.06494 0.00024 0.00000 0.00306 0.00306 2.06800 R26 2.77496 0.00320 0.00000 -0.00320 -0.00251 2.77245 R27 2.70109 0.00309 0.00000 0.01086 0.01175 2.71284 R28 2.07743 0.00015 0.00000 -0.00255 -0.00255 2.07488 A1 2.11756 0.00038 0.00000 0.00119 0.00011 2.11767 A2 2.05385 -0.00055 0.00000 -0.00209 -0.00160 2.05225 A3 2.10435 0.00012 0.00000 0.00272 0.00307 2.10742 A4 1.73201 -0.00126 0.00000 0.04378 0.04379 1.77581 A5 2.21081 0.00077 0.00000 0.04258 0.03937 2.25019 A6 1.98778 0.00106 0.00000 -0.00521 -0.00633 1.98144 A7 2.09118 -0.00018 0.00000 -0.01382 -0.01304 2.07814 A8 2.03326 -0.00250 0.00000 -0.01201 -0.01132 2.02194 A9 1.48542 0.00291 0.00000 -0.00890 -0.00984 1.47557 A10 1.77956 -0.00361 0.00000 0.01945 0.02057 1.80013 A11 1.22282 0.00215 0.00000 -0.04678 -0.04620 1.17662 A12 2.04345 -0.00042 0.00000 0.00374 0.00413 2.04758 A13 1.52360 -0.00216 0.00000 -0.01715 -0.01623 1.50736 A14 1.84356 -0.00091 0.00000 -0.04570 -0.04698 1.79658 A15 2.26753 -0.00200 0.00000 0.02259 0.02173 2.28927 A16 1.81182 0.00373 0.00000 -0.01487 -0.01401 1.79781 A17 1.66803 0.00068 0.00000 -0.00365 -0.00387 1.66415 A18 2.05476 0.00057 0.00000 0.02273 0.02151 2.07627 A19 1.24976 0.00029 0.00000 -0.01581 -0.01245 1.23732 A20 2.19679 -0.00151 0.00000 0.07568 0.07432 2.27111 A21 2.06243 -0.00139 0.00000 -0.00475 -0.00440 2.05803 A22 1.95809 -0.00097 0.00000 -0.01149 -0.01205 1.94604 A23 2.16873 0.00047 0.00000 0.00848 0.00825 2.17699 A24 2.14928 0.00048 0.00000 0.00742 0.00740 2.15668 A25 1.66099 0.00042 0.00000 -0.03277 -0.03546 1.62554 A26 1.91135 -0.00341 0.00000 0.01109 0.01394 1.92529 A27 2.33946 -0.00145 0.00000 -0.00047 0.00027 2.33973 A28 1.97599 -0.00052 0.00000 0.01479 0.01515 1.99113 A29 1.91518 0.00102 0.00000 0.00130 -0.00086 1.91432 A30 1.08828 0.00155 0.00000 0.02305 0.02206 1.11034 A31 1.51730 -0.00136 0.00000 0.06574 0.06398 1.58128 A32 2.01007 0.00137 0.00000 -0.00859 -0.01272 1.99734 A33 1.82920 -0.00478 0.00000 0.04715 0.04997 1.87917 A34 2.14261 -0.00474 0.00000 0.00322 0.00592 2.14853 A35 1.75397 0.00282 0.00000 0.00590 0.00366 1.75764 A36 1.90815 0.00042 0.00000 -0.02956 -0.02914 1.87901 A37 2.05465 0.00125 0.00000 -0.00387 -0.00214 2.05251 A38 1.85219 0.00007 0.00000 0.01254 0.01201 1.86420 A39 1.78049 -0.00073 0.00000 -0.00630 -0.00818 1.77231 A40 1.79624 -0.00070 0.00000 -0.00731 -0.00765 1.78859 A41 2.10050 -0.00084 0.00000 0.00704 0.00703 2.10753 A42 1.86039 0.00114 0.00000 -0.00008 0.00102 1.86141 A43 1.80991 0.00143 0.00000 0.00689 0.00709 1.81701 A44 1.88236 -0.00050 0.00000 -0.01956 -0.01985 1.86251 A45 2.06365 0.00003 0.00000 -0.00163 -0.00136 2.06229 A46 1.72308 0.00109 0.00000 -0.00045 -0.00073 1.72235 A47 2.16508 -0.00225 0.00000 0.00161 0.00184 2.16693 A48 1.77130 0.00043 0.00000 0.00837 0.00788 1.77918 A49 1.81741 -0.00074 0.00000 0.02604 0.02709 1.84449 A50 1.90839 -0.00004 0.00000 -0.00357 -0.00224 1.90615 A51 1.89045 -0.00038 0.00000 -0.01059 -0.00978 1.88067 A52 2.03566 -0.00033 0.00000 0.00084 0.00066 2.03631 A53 1.81076 0.00272 0.00000 0.03136 0.02454 1.83530 A54 1.85846 -0.00101 0.00000 -0.00190 -0.00004 1.85842 A55 1.94639 -0.00057 0.00000 -0.01184 -0.00980 1.93659 A56 1.85090 -0.00110 0.00000 0.02058 0.00971 1.86061 A57 1.84856 -0.00274 0.00000 0.03502 0.02810 1.87667 D1 -1.21107 -0.00040 0.00000 0.03211 0.03409 -1.17698 D2 -1.15411 -0.00096 0.00000 0.09529 0.09771 -1.05639 D3 2.89918 0.00289 0.00000 0.02075 0.02212 2.92130 D4 0.35335 0.00224 0.00000 0.04460 0.04494 0.39829 D5 1.80055 -0.00088 0.00000 0.04816 0.04887 1.84942 D6 1.85752 -0.00144 0.00000 0.11135 0.11249 1.97001 D7 -0.37238 0.00241 0.00000 0.03681 0.03690 -0.33548 D8 -2.91821 0.00176 0.00000 0.06065 0.05972 -2.85849 D9 0.02432 -0.00183 0.00000 -0.00428 -0.00428 0.02004 D10 3.04145 -0.00197 0.00000 0.03467 0.03315 3.07461 D11 -2.98357 -0.00129 0.00000 -0.02044 -0.01917 -3.00274 D12 0.03356 -0.00143 0.00000 0.01851 0.01826 0.05182 D13 0.70630 0.00264 0.00000 -0.10507 -0.10460 0.60169 D14 -1.26698 0.00220 0.00000 -0.09536 -0.09188 -1.35885 D15 2.84700 0.00179 0.00000 -0.08715 -0.08758 2.75942 D16 0.87373 0.00134 0.00000 -0.07745 -0.07485 0.79887 D17 -1.37850 0.00241 0.00000 -0.08955 -0.08971 -1.46821 D18 2.93141 0.00196 0.00000 -0.07984 -0.07698 2.85443 D19 1.60787 0.00299 0.00000 -0.07119 -0.07269 1.53518 D20 -2.36508 0.00108 0.00000 -0.01494 -0.01482 -2.37990 D21 -0.36284 0.00186 0.00000 -0.01992 -0.02018 -0.38302 D22 0.23064 -0.00203 0.00000 -0.04115 -0.04148 0.18916 D23 -1.58515 -0.00363 0.00000 -0.03688 -0.03680 -1.62195 D24 2.70428 -0.00384 0.00000 -0.03228 -0.03163 2.67265 D25 1.93850 -0.00183 0.00000 0.00436 0.00334 1.94184 D26 0.12272 -0.00343 0.00000 0.00864 0.00802 0.13073 D27 -1.87104 -0.00364 0.00000 0.01324 0.01319 -1.85786 D28 2.35337 -0.00017 0.00000 -0.01201 -0.01421 2.33916 D29 0.53758 -0.00176 0.00000 -0.00773 -0.00952 0.52806 D30 -1.45618 -0.00197 0.00000 -0.00313 -0.00436 -1.46053 D31 -2.29684 -0.00319 0.00000 -0.01338 -0.01408 -2.31092 D32 2.17056 -0.00479 0.00000 -0.00910 -0.00940 2.16116 D33 0.17680 -0.00500 0.00000 -0.00450 -0.00423 0.17257 D34 1.15788 0.00057 0.00000 -0.00714 -0.00895 1.14893 D35 -1.86087 0.00070 0.00000 -0.04570 -0.04596 -1.90683 D36 1.43957 0.00020 0.00000 0.02880 0.02577 1.46535 D37 -1.57917 0.00033 0.00000 -0.00976 -0.01124 -1.59041 D38 2.81598 -0.00039 0.00000 -0.02565 -0.02766 2.78832 D39 -0.20276 -0.00026 0.00000 -0.06420 -0.06467 -0.26744 D40 -0.90002 0.00024 0.00000 -0.02513 -0.02627 -0.92629 D41 2.36442 0.00037 0.00000 -0.06369 -0.06328 2.30114 D42 -1.47186 0.00076 0.00000 -0.12435 -0.12426 -1.59612 D43 0.43775 0.00190 0.00000 -0.09327 -0.09599 0.34176 D44 2.54489 0.00294 0.00000 -0.14547 -0.14479 2.40010 D45 -1.82868 0.00408 0.00000 -0.11439 -0.11652 -1.94520 D46 0.34660 0.00388 0.00000 -0.14838 -0.14744 0.19916 D47 2.25621 0.00502 0.00000 -0.11729 -0.11917 2.13704 D48 -2.44622 -0.00267 0.00000 0.02673 0.02615 -2.42007 D49 -0.44774 -0.00281 0.00000 0.02426 0.02383 -0.42391 D50 1.49715 -0.00183 0.00000 0.02598 0.02577 1.52292 D51 2.19178 -0.00235 0.00000 0.04833 0.04703 2.23881 D52 -2.09292 -0.00249 0.00000 0.04587 0.04471 -2.04821 D53 -0.14804 -0.00151 0.00000 0.04759 0.04665 -0.10138 D54 1.71926 -0.00398 0.00000 0.05192 0.05501 1.77427 D55 -2.56544 -0.00412 0.00000 0.04945 0.05269 -2.51275 D56 -0.62055 -0.00314 0.00000 0.05117 0.05463 -0.56592 D57 0.20303 -0.00264 0.00000 0.03866 0.03836 0.24138 D58 2.20151 -0.00278 0.00000 0.03619 0.03603 2.23754 D59 -2.13679 -0.00180 0.00000 0.03791 0.03797 -2.09881 D60 0.55351 0.00373 0.00000 -0.05975 -0.06273 0.49078 D61 -2.97558 0.00063 0.00000 -0.00313 -0.00582 -2.98140 D62 0.40092 -0.00144 0.00000 0.12451 0.12249 0.52341 D63 2.61271 0.00187 0.00000 0.10159 0.09898 2.71168 D64 -1.55340 0.00199 0.00000 0.06918 0.06683 -1.48657 D65 -1.14848 -0.00797 0.00000 0.18033 0.18026 -0.96822 D66 1.06330 -0.00467 0.00000 0.15741 0.15675 1.22005 D67 -3.10280 -0.00455 0.00000 0.12501 0.12460 -2.97820 D68 2.37098 -0.00472 0.00000 0.12292 0.12257 2.49355 D69 -1.70043 -0.00142 0.00000 0.10001 0.09906 -1.60137 D70 0.41665 -0.00130 0.00000 0.06760 0.06691 0.48357 D71 1.75360 -0.00043 0.00000 -0.21103 -0.21301 1.54059 D72 -2.89672 0.00299 0.00000 -0.22037 -0.22033 -3.11704 D73 -0.04786 0.00017 0.00000 -0.17884 -0.17795 -0.22581 D74 0.48528 -0.00165 0.00000 0.02109 0.02127 0.50655 D75 1.62714 -0.00797 0.00000 0.00329 0.00452 1.63166 D76 -2.72641 0.00311 0.00000 0.06433 0.06876 -2.65766 D77 -0.63625 0.00403 0.00000 0.07452 0.07544 -0.56081 D78 1.63979 0.00036 0.00000 0.06599 0.06922 1.70901 D79 -1.05841 0.00424 0.00000 0.00954 0.01123 -1.04718 D80 0.87705 0.00443 0.00000 -0.00958 -0.00826 0.86878 D81 2.80211 0.00490 0.00000 0.00141 0.00201 2.80412 D82 2.91198 0.00387 0.00000 0.01546 0.01660 2.92859 D83 -1.43574 0.00406 0.00000 -0.00366 -0.00289 -1.43863 D84 0.48932 0.00453 0.00000 0.00733 0.00738 0.49670 D85 0.88029 0.00441 0.00000 0.02076 0.02147 0.90176 D86 2.81575 0.00460 0.00000 0.00164 0.00198 2.81773 D87 -1.54238 0.00507 0.00000 0.01263 0.01225 -1.53012 D88 -0.71807 0.00432 0.00000 -0.03255 -0.03256 -0.75063 D89 -2.59478 0.00248 0.00000 -0.03470 -0.03479 -2.62957 D90 1.46250 0.00435 0.00000 -0.03919 -0.03929 1.42321 D91 -2.36468 0.00063 0.00000 0.21750 0.21789 -2.14678 D92 -0.35077 0.00155 0.00000 0.21963 0.21812 -0.13264 D93 1.70504 0.00173 0.00000 0.21998 0.21852 1.92357 D94 2.65358 -0.00275 0.00000 -0.17367 -0.17481 2.47877 D95 0.62700 -0.00387 0.00000 -0.18032 -0.17990 0.44710 D96 -1.36674 -0.00392 0.00000 -0.18985 -0.18870 -1.55545 Item Value Threshold Converged? Maximum Force 0.005585 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.427807 0.001800 NO RMS Displacement 0.084483 0.001200 NO Predicted change in Energy= 8.524390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641065 0.265829 1.422689 2 6 0 -0.968382 1.152141 0.314863 3 6 0 -1.094610 -1.492450 -0.059783 4 6 0 -0.703397 -1.107673 1.286532 5 1 0 -0.240972 0.716541 2.325919 6 1 0 -0.417731 -1.813499 2.048419 7 6 0 0.637878 0.750158 -1.056580 8 1 0 0.035283 1.312351 -1.765585 9 6 0 0.713561 -0.668683 -0.678178 10 1 0 1.105650 -1.432050 -1.330868 11 1 0 -0.972623 -2.413071 -0.593454 12 1 0 -1.088796 2.183916 0.609405 13 6 0 -2.410467 -0.684498 -0.287694 14 1 0 -3.233475 -1.191704 -0.788329 15 1 0 -2.839437 -0.469580 0.727279 16 6 0 -1.871150 0.630716 -0.819255 17 1 0 -1.180289 0.220049 -1.624929 18 1 0 -2.461541 1.350621 -1.375539 19 6 0 2.491617 0.496509 0.266578 20 1 0 2.641524 0.998953 1.227131 21 8 0 1.794814 1.405535 -0.650250 22 8 0 1.580822 -0.592500 0.479617 23 1 0 3.394295 0.156641 -0.258035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456010 0.000000 3 C 2.344136 2.673978 0.000000 4 C 1.381641 2.474089 1.453845 0.000000 5 H 1.085836 2.182480 3.361534 2.149864 0.000000 6 H 2.182893 3.479002 2.237353 1.077157 2.551343 7 C 2.831439 2.150004 3.004065 3.277305 3.494969 8 H 3.423120 2.315443 3.471791 3.964541 4.143877 9 C 2.668702 2.670292 2.080982 2.461823 3.443048 10 H 3.676396 3.699741 2.541741 3.198227 4.449936 11 H 3.369165 3.679103 1.071088 2.304538 4.341950 12 H 2.130951 1.079729 3.736779 3.382542 2.412140 13 C 2.638052 2.411624 1.560837 2.360372 3.674315 14 H 3.705886 3.441118 2.279468 3.273134 4.721759 15 H 2.420177 2.510162 2.170288 2.298389 3.273309 16 C 2.583130 1.540486 2.384879 2.969845 3.543581 17 H 3.095292 2.162520 2.321568 3.235255 4.091213 18 H 3.510126 2.264150 3.418007 4.027518 4.362772 19 C 3.347163 3.521899 4.113817 3.717771 3.428752 20 H 3.369140 3.726543 4.671395 3.953467 3.097722 21 O 3.395514 2.937839 4.134700 4.038366 3.671065 22 O 2.561815 3.093438 2.873812 2.476726 2.905401 23 H 4.372744 4.511339 4.786342 4.557989 4.495050 6 7 8 9 10 6 H 0.000000 7 C 4.162651 0.000000 8 H 4.952049 1.087138 0.000000 9 C 3.166190 1.470382 2.359451 0.000000 10 H 3.726362 2.248572 2.977650 1.078178 0.000000 11 H 2.765300 3.579695 4.033427 2.427609 2.413586 12 H 4.301211 2.795098 2.768349 3.611604 4.653543 13 C 3.271554 3.455695 3.486153 3.148377 3.743010 14 H 4.045019 4.339373 4.232033 3.983061 4.379511 15 H 3.068580 4.094097 4.201626 3.826061 4.552584 16 C 4.038584 2.523055 2.234872 2.896389 3.657607 17 H 4.267352 1.977313 1.640281 2.296268 2.835740 18 H 5.090412 3.173119 2.527396 3.826901 4.524390 19 C 4.120121 2.291601 3.290724 2.326310 2.862181 20 H 4.235970 3.048251 3.980837 3.182492 3.848641 21 O 4.747667 1.390369 2.085331 2.339288 2.998346 22 O 2.818899 2.247616 3.325370 1.448598 2.051460 23 H 4.871624 2.930490 3.858929 2.836197 2.985432 11 12 13 14 15 11 H 0.000000 12 H 4.753174 0.000000 13 C 2.269108 3.283200 0.000000 14 H 2.577046 4.236522 1.088685 0.000000 15 H 3.001081 3.181145 1.122664 1.724470 0.000000 16 C 3.181662 2.250684 1.517632 2.275544 2.130727 17 H 2.835558 2.976137 2.029714 2.628406 2.959939 18 H 4.122367 2.553197 2.308186 2.721049 2.806738 19 C 4.605027 3.972936 5.072713 6.061317 5.437435 20 H 5.293250 3.962450 5.536363 6.586097 5.696259 21 O 4.716321 3.241575 4.709997 5.661131 5.185549 22 O 3.314520 3.853854 4.065417 5.014398 4.428897 23 H 5.077982 4.996038 5.865463 6.784289 6.342114 16 17 18 19 20 16 C 0.000000 17 H 1.138001 0.000000 18 H 1.084563 1.726845 0.000000 19 C 4.497863 4.139701 5.287705 0.000000 20 H 4.968653 4.831893 5.739237 1.094341 0.000000 21 O 3.750760 3.347628 4.318057 1.467118 2.099234 22 O 3.885799 3.565541 4.853661 1.435575 2.053433 23 H 5.316448 4.774855 6.079903 1.097979 1.865977 21 22 23 21 O 0.000000 22 O 2.305328 0.000000 23 H 2.066859 2.096194 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585548 -0.519844 1.361141 2 6 0 -0.658894 0.893555 1.019250 3 6 0 -1.412378 -0.920013 -0.795521 4 6 0 -0.975295 -1.496889 0.465367 5 1 0 -0.112162 -0.785797 2.301468 6 1 0 -0.889455 -2.556739 0.637458 7 6 0 0.837713 1.050660 -0.516328 8 1 0 0.408298 2.034191 -0.689937 9 6 0 0.557228 -0.294398 -1.039943 10 1 0 0.769719 -0.586980 -2.055674 11 1 0 -1.503098 -1.348423 -1.772999 12 1 0 -0.533389 1.549347 1.867778 13 6 0 -2.486683 0.121632 -0.351609 14 1 0 -3.394555 0.195211 -0.947921 15 1 0 -2.877443 -0.219209 0.644136 16 6 0 -1.630824 1.346603 -0.086732 17 1 0 -1.039050 1.356175 -1.058719 18 1 0 -2.014215 2.360382 -0.047474 19 6 0 2.539067 -0.318536 0.178028 20 1 0 2.780841 -0.525233 1.225121 21 8 0 2.107841 1.077793 0.048616 22 8 0 1.386184 -1.100954 -0.167741 23 1 0 3.345998 -0.464264 -0.552166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1586998 1.0631672 0.9365286 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3008875338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 -0.032049 -0.002589 0.012339 Ang= -3.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.945719408378E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0025 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 -0.002328447 -0.000036744 0.002308077 2 6 0.016381269 -0.010900604 -0.016095801 3 6 0.021928928 0.021145640 0.010625040 4 6 0.001107314 0.005058078 -0.001888841 5 1 -0.001911184 0.000259134 0.000645342 6 1 0.003220123 0.000303433 -0.001568969 7 6 -0.022728254 0.008484078 0.036490439 8 1 0.018221155 -0.002909693 -0.006962729 9 6 -0.014493838 -0.002725578 -0.008044456 10 1 -0.008738075 -0.002820113 -0.003055239 11 1 -0.000141307 -0.004549913 0.007087317 12 1 0.007149255 0.004154937 -0.009551192 13 6 0.002250009 -0.001373839 0.002652078 14 1 0.006351364 -0.000677687 -0.010094898 15 1 -0.008914722 -0.004642483 -0.002771902 16 6 0.012697821 -0.011210169 0.001130078 17 1 -0.016195761 0.010915271 -0.014147359 18 1 -0.010817820 0.000942085 0.011845722 19 6 -0.003073720 0.000822838 -0.001861565 20 1 -0.000642843 0.000459700 0.000076750 21 8 -0.005009405 0.001063615 0.003690426 22 8 0.004937567 -0.011836380 -0.001434650 23 1 0.000750574 0.000074393 0.000926330 ------------------------------------------------------------------- Cartesian Forces: Max 0.036490439 RMS 0.009537297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019083075 RMS 0.003243144 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00375 0.00478 0.00569 0.00769 0.00889 Eigenvalues --- 0.01167 0.01270 0.01307 0.01529 0.01648 Eigenvalues --- 0.01788 0.01997 0.02288 0.02432 0.02704 Eigenvalues --- 0.02755 0.03599 0.03902 0.04008 0.04304 Eigenvalues --- 0.04451 0.04666 0.04913 0.05342 0.05722 Eigenvalues --- 0.06070 0.06477 0.06499 0.07160 0.07444 Eigenvalues --- 0.08362 0.08514 0.08902 0.10011 0.10206 Eigenvalues --- 0.10338 0.11626 0.17600 0.19768 0.20994 Eigenvalues --- 0.21445 0.22771 0.23696 0.24420 0.25109 Eigenvalues --- 0.25140 0.26057 0.26393 0.26705 0.27446 Eigenvalues --- 0.27742 0.28836 0.29960 0.30724 0.32065 Eigenvalues --- 0.33474 0.34245 0.41599 0.54061 0.54655 Eigenvalues --- 0.607701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D66 D47 D45 D46 D65 1 0.21494 -0.21408 -0.19312 -0.19272 0.18672 D44 D69 D43 D78 D63 1 -0.17176 0.16385 -0.16253 -0.16110 0.15956 RFO step: Lambda0=2.883218376D-02 Lambda=-9.51014823D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.08211706 RMS(Int)= 0.01132373 Iteration 2 RMS(Cart)= 0.01071404 RMS(Int)= 0.00347932 Iteration 3 RMS(Cart)= 0.00027018 RMS(Int)= 0.00347262 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00347262 Iteration 1 RMS(Cart)= 0.00055037 RMS(Int)= 0.00042475 Iteration 2 RMS(Cart)= 0.00023551 RMS(Int)= 0.00047284 Iteration 3 RMS(Cart)= 0.00011721 RMS(Int)= 0.00052831 Iteration 4 RMS(Cart)= 0.00006391 RMS(Int)= 0.00056434 Iteration 5 RMS(Cart)= 0.00003610 RMS(Int)= 0.00058577 Iteration 6 RMS(Cart)= 0.00002059 RMS(Int)= 0.00059819 Iteration 7 RMS(Cart)= 0.00001176 RMS(Int)= 0.00060532 Iteration 8 RMS(Cart)= 0.00000671 RMS(Int)= 0.00060939 Iteration 9 RMS(Cart)= 0.00000383 RMS(Int)= 0.00061172 Iteration 10 RMS(Cart)= 0.00000218 RMS(Int)= 0.00061304 Iteration 11 RMS(Cart)= 0.00000124 RMS(Int)= 0.00061380 Iteration 12 RMS(Cart)= 0.00000071 RMS(Int)= 0.00061422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75146 -0.00033 0.00000 0.01423 0.01307 2.76453 R2 2.61092 -0.00409 0.00000 -0.00936 -0.01105 2.59988 R3 2.05193 -0.00006 0.00000 0.00026 0.00026 2.05219 R4 4.06292 -0.01908 0.00000 0.00000 0.00000 4.06292 R5 4.37555 -0.00712 0.00000 0.01216 0.01283 4.38838 R6 2.04039 0.00057 0.00000 -0.00141 -0.00141 2.03898 R7 2.91110 0.00150 0.00000 0.00114 0.00241 2.91351 R8 2.74737 -0.00278 0.00000 0.00821 0.00799 2.75536 R9 3.93249 -0.01574 0.00000 0.00000 0.00000 3.93249 R10 4.80319 -0.00654 0.00000 0.09174 0.09537 4.89856 R11 2.02406 0.00036 0.00000 -0.00192 -0.00192 2.02214 R12 2.94955 -0.00054 0.00000 -0.00135 -0.00192 2.94763 R13 2.03553 -0.00045 0.00000 -0.00307 -0.00307 2.03246 R14 2.05439 0.00296 0.00000 0.01663 0.01596 2.07035 R15 2.77862 0.00038 0.00000 0.00375 -0.00114 2.77748 R16 2.62742 -0.00387 0.00000 -0.00526 -0.00313 2.62429 R17 3.09968 0.00454 0.00000 -0.07129 -0.07147 3.02821 R18 2.03746 0.00217 0.00000 0.01431 0.02330 2.06076 R19 2.73745 -0.00075 0.00000 0.02290 0.02037 2.75782 R20 2.05732 0.00016 0.00000 0.00258 0.00258 2.05990 R21 2.12153 0.00001 0.00000 0.00076 0.00076 2.12229 R22 2.86791 -0.00071 0.00000 -0.01275 -0.00891 2.85900 R23 2.15051 -0.00069 0.00000 -0.00268 -0.00485 2.14566 R24 2.04953 0.00044 0.00000 0.00467 0.00467 2.05420 R25 2.06800 0.00019 0.00000 -0.00357 -0.00357 2.06444 R26 2.77245 0.00099 0.00000 0.02288 0.02742 2.79987 R27 2.71284 0.00100 0.00000 0.00296 0.00249 2.71533 R28 2.07488 0.00015 0.00000 0.00097 0.00097 2.07585 A1 2.11767 0.00068 0.00000 0.00305 0.00075 2.11842 A2 2.05225 -0.00062 0.00000 -0.00545 -0.00447 2.04778 A3 2.10742 -0.00011 0.00000 0.00133 0.00227 2.10968 A4 1.77581 -0.00137 0.00000 0.05253 0.05262 1.82842 A5 2.25019 0.00072 0.00000 0.04407 0.04163 2.29182 A6 1.98144 0.00115 0.00000 -0.01289 -0.01435 1.96709 A7 2.07814 -0.00023 0.00000 -0.02660 -0.02639 2.05175 A8 2.02194 -0.00233 0.00000 -0.01796 -0.01657 2.00537 A9 1.47557 0.00286 0.00000 0.00104 -0.00022 1.47536 A10 1.80013 -0.00366 0.00000 0.01502 0.01623 1.81636 A11 1.17662 0.00242 0.00000 -0.02624 -0.02557 1.15105 A12 2.04758 -0.00044 0.00000 0.01554 0.01657 2.06416 A13 1.50736 -0.00181 0.00000 -0.03726 -0.03477 1.47259 A14 1.79658 -0.00034 0.00000 -0.11198 -0.11285 1.68373 A15 2.28927 -0.00198 0.00000 0.02228 0.01924 2.30851 A16 1.79781 0.00313 0.00000 -0.01886 -0.01499 1.78282 A17 1.66415 0.00068 0.00000 -0.02404 -0.02668 1.63748 A18 2.07627 0.00033 0.00000 0.03783 0.03716 2.11343 A19 1.23732 0.00005 0.00000 -0.01694 -0.00811 1.22920 A20 2.27111 -0.00164 0.00000 0.13380 0.12488 2.39599 A21 2.05803 -0.00094 0.00000 0.01470 0.01409 2.07212 A22 1.94604 -0.00045 0.00000 -0.01930 -0.02076 1.92528 A23 2.17699 0.00030 0.00000 0.00755 0.00756 2.18454 A24 2.15668 0.00012 0.00000 0.01029 0.01124 2.16792 A25 1.62554 0.00080 0.00000 -0.05655 -0.05955 1.56598 A26 1.92529 -0.00371 0.00000 0.00074 0.00675 1.93204 A27 2.33973 -0.00029 0.00000 0.02946 0.02976 2.36950 A28 1.99113 -0.00156 0.00000 -0.01000 -0.00962 1.98151 A29 1.91432 0.00102 0.00000 -0.00071 -0.00388 1.91044 A30 1.11034 0.00158 0.00000 0.01517 0.01396 1.12430 A31 1.58128 -0.00197 0.00000 0.06178 0.05893 1.64021 A32 1.99734 0.00164 0.00000 -0.01521 -0.02196 1.97538 A33 1.87917 -0.00530 0.00000 0.02080 0.02360 1.90278 A34 2.14853 -0.00426 0.00000 0.01933 0.02357 2.17210 A35 1.75764 0.00236 0.00000 -0.04088 -0.04521 1.71243 A36 1.87901 0.00067 0.00000 -0.03990 -0.03669 1.84232 A37 2.05251 0.00100 0.00000 0.00681 0.01160 2.06411 A38 1.86420 -0.00046 0.00000 0.02268 0.02139 1.88559 A39 1.77231 -0.00011 0.00000 -0.02112 -0.02652 1.74579 A40 1.78859 -0.00028 0.00000 -0.02877 -0.02984 1.75875 A41 2.10753 -0.00114 0.00000 0.00883 0.00925 2.11677 A42 1.86141 0.00109 0.00000 0.01751 0.02043 1.88184 A43 1.81701 0.00053 0.00000 0.00674 0.00895 1.82596 A44 1.86251 -0.00003 0.00000 0.02375 0.02206 1.88458 A45 2.06229 0.00011 0.00000 -0.01716 -0.01667 2.04562 A46 1.72235 0.00099 0.00000 -0.00121 -0.00275 1.71960 A47 2.16693 -0.00154 0.00000 0.00324 0.00247 2.16940 A48 1.77918 0.00028 0.00000 -0.00845 -0.00819 1.77099 A49 1.84449 -0.00118 0.00000 0.00045 0.00312 1.84762 A50 1.90615 -0.00021 0.00000 0.00218 0.00385 1.91000 A51 1.88067 -0.00067 0.00000 -0.00229 -0.00168 1.87899 A52 2.03631 -0.00017 0.00000 -0.00245 -0.00256 2.03375 A53 1.83530 0.00279 0.00000 -0.01402 -0.02133 1.81397 A54 1.85842 -0.00095 0.00000 -0.00399 -0.00228 1.85614 A55 1.93659 -0.00044 0.00000 0.01898 0.02148 1.95806 A56 1.86061 -0.00140 0.00000 -0.02552 -0.03176 1.82885 A57 1.87667 -0.00310 0.00000 -0.05286 -0.06460 1.81207 D1 -1.17698 -0.00036 0.00000 0.05477 0.05877 -1.11821 D2 -1.05639 -0.00131 0.00000 0.11489 0.11849 -0.93790 D3 2.92130 0.00278 0.00000 0.04835 0.05142 2.97272 D4 0.39829 0.00217 0.00000 0.07963 0.08063 0.47892 D5 1.84942 -0.00093 0.00000 0.04431 0.04545 1.89487 D6 1.97001 -0.00188 0.00000 0.10444 0.10516 2.07518 D7 -0.33548 0.00221 0.00000 0.03790 0.03810 -0.29739 D8 -2.85849 0.00159 0.00000 0.06917 0.06731 -2.79118 D9 0.02004 -0.00174 0.00000 -0.03682 -0.03794 -0.01790 D10 3.07461 -0.00217 0.00000 -0.05465 -0.05927 3.01534 D11 -3.00274 -0.00111 0.00000 -0.02560 -0.02370 -3.02644 D12 0.05182 -0.00155 0.00000 -0.04343 -0.04503 0.00679 D13 0.60169 0.00286 0.00000 -0.12702 -0.12535 0.47634 D14 -1.35885 0.00220 0.00000 -0.10251 -0.09780 -1.45665 D15 2.75942 0.00198 0.00000 -0.11558 -0.11501 2.64440 D16 0.79887 0.00131 0.00000 -0.09107 -0.08746 0.71142 D17 -1.46821 0.00257 0.00000 -0.10029 -0.09904 -1.56725 D18 2.85443 0.00191 0.00000 -0.07578 -0.07148 2.78295 D19 1.53518 0.00343 0.00000 -0.05294 -0.05396 1.48122 D20 -2.37990 0.00115 0.00000 -0.00315 -0.00313 -2.38303 D21 -0.38302 0.00212 0.00000 0.00667 0.00732 -0.37570 D22 0.18916 -0.00211 0.00000 -0.04875 -0.04943 0.13972 D23 -1.62195 -0.00338 0.00000 -0.05782 -0.05740 -1.67934 D24 2.67265 -0.00379 0.00000 -0.05447 -0.05316 2.61948 D25 1.94184 -0.00211 0.00000 0.01178 0.00976 1.95160 D26 0.13073 -0.00338 0.00000 0.00272 0.00180 0.13253 D27 -1.85786 -0.00379 0.00000 0.00606 0.00603 -1.85183 D28 2.33916 -0.00031 0.00000 -0.00473 -0.00680 2.33236 D29 0.52806 -0.00157 0.00000 -0.01380 -0.01476 0.51330 D30 -1.46053 -0.00198 0.00000 -0.01045 -0.01053 -1.47106 D31 -2.31092 -0.00330 0.00000 -0.00574 -0.00677 -2.31770 D32 2.16116 -0.00457 0.00000 -0.01481 -0.01474 2.14643 D33 0.17257 -0.00498 0.00000 -0.01146 -0.01050 0.16207 D34 1.14893 0.00045 0.00000 0.00855 0.00630 1.15523 D35 -1.90683 0.00087 0.00000 0.02627 0.02758 -1.87924 D36 1.46535 0.00004 0.00000 0.06069 0.05105 1.51640 D37 -1.59041 0.00046 0.00000 0.07841 0.07233 -1.51808 D38 2.78832 -0.00021 0.00000 -0.05595 -0.06137 2.72696 D39 -0.26744 0.00021 0.00000 -0.03823 -0.04009 -0.30752 D40 -0.92629 0.00035 0.00000 -0.02077 -0.02396 -0.95025 D41 2.30114 0.00077 0.00000 -0.00305 -0.00268 2.29846 D42 -1.59612 0.00194 0.00000 -0.16506 -0.16424 -1.76036 D43 0.34176 0.00242 0.00000 -0.20985 -0.21609 0.12567 D44 2.40010 0.00405 0.00000 -0.18493 -0.18333 2.21677 D45 -1.94520 0.00453 0.00000 -0.22973 -0.23518 -2.18038 D46 0.19916 0.00455 0.00000 -0.20494 -0.20009 -0.00093 D47 2.13704 0.00502 0.00000 -0.24973 -0.25194 1.88510 D48 -2.42007 -0.00259 0.00000 0.04171 0.03957 -2.38050 D49 -0.42391 -0.00270 0.00000 0.02536 0.02374 -0.40017 D50 1.52292 -0.00171 0.00000 0.04371 0.04229 1.56521 D51 2.23881 -0.00233 0.00000 0.08621 0.08039 2.31921 D52 -2.04821 -0.00244 0.00000 0.06985 0.06456 -1.98365 D53 -0.10138 -0.00145 0.00000 0.08820 0.08311 -0.01827 D54 1.77427 -0.00429 0.00000 0.13126 0.14279 1.91706 D55 -2.51275 -0.00441 0.00000 0.11490 0.12695 -2.38580 D56 -0.56592 -0.00341 0.00000 0.13325 0.14551 -0.42041 D57 0.24138 -0.00277 0.00000 0.07620 0.07447 0.31586 D58 2.23754 -0.00289 0.00000 0.05984 0.05864 2.29618 D59 -2.09881 -0.00189 0.00000 0.07819 0.07719 -2.02162 D60 0.49078 0.00440 0.00000 -0.06507 -0.06994 0.42083 D61 -2.98140 0.00101 0.00000 0.01259 0.00732 -2.97409 D62 0.52341 -0.00199 0.00000 0.14803 0.14203 0.66544 D63 2.71168 0.00176 0.00000 0.23085 0.22234 2.93403 D64 -1.48657 0.00217 0.00000 0.15414 0.14866 -1.33790 D65 -0.96822 -0.00908 0.00000 0.19905 0.19908 -0.76914 D66 1.22005 -0.00534 0.00000 0.28187 0.27940 1.49945 D67 -2.97820 -0.00493 0.00000 0.20516 0.20572 -2.77248 D68 2.49355 -0.00546 0.00000 0.12542 0.12510 2.61864 D69 -1.60137 -0.00172 0.00000 0.20823 0.20541 -1.39595 D70 0.48357 -0.00130 0.00000 0.13152 0.13174 0.61530 D71 1.54059 0.00086 0.00000 -0.06856 -0.06928 1.47131 D72 -3.11704 0.00379 0.00000 -0.06860 -0.06590 3.10024 D73 -0.22581 0.00110 0.00000 -0.00338 -0.00207 -0.22788 D74 0.50655 -0.00208 0.00000 -0.01426 -0.01387 0.49268 D75 1.63166 -0.00790 0.00000 -0.05166 -0.05033 1.58134 D76 -2.65766 0.00236 0.00000 -0.17664 -0.16650 -2.82416 D77 -0.56081 0.00319 0.00000 -0.20489 -0.20356 -0.76437 D78 1.70901 -0.00009 0.00000 -0.22633 -0.21733 1.49168 D79 -1.04718 0.00406 0.00000 -0.00122 0.00376 -1.04342 D80 0.86878 0.00448 0.00000 0.02530 0.02863 0.89741 D81 2.80412 0.00497 0.00000 0.01491 0.01703 2.82114 D82 2.92859 0.00367 0.00000 0.00277 0.00601 2.93460 D83 -1.43863 0.00410 0.00000 0.02930 0.03088 -1.40775 D84 0.49670 0.00459 0.00000 0.01891 0.01928 0.51598 D85 0.90176 0.00387 0.00000 0.02108 0.02311 0.92487 D86 2.81773 0.00430 0.00000 0.04761 0.04797 2.86570 D87 -1.53012 0.00479 0.00000 0.03722 0.03637 -1.49375 D88 -0.75063 0.00477 0.00000 0.00808 0.00890 -0.74173 D89 -2.62957 0.00385 0.00000 -0.00480 -0.00549 -2.63506 D90 1.42321 0.00503 0.00000 -0.00482 -0.00424 1.41897 D91 -2.14678 -0.00021 0.00000 -0.12237 -0.12232 -2.26910 D92 -0.13264 0.00036 0.00000 -0.13122 -0.13337 -0.26601 D93 1.92357 0.00075 0.00000 -0.11811 -0.12009 1.80348 D94 2.47877 -0.00153 0.00000 0.20887 0.20732 2.68610 D95 0.44710 -0.00235 0.00000 0.21432 0.21400 0.66109 D96 -1.55545 -0.00256 0.00000 0.21765 0.21846 -1.33699 Item Value Threshold Converged? Maximum Force 0.006612 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.464369 0.001800 NO RMS Displacement 0.084873 0.001200 NO Predicted change in Energy= 1.971154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662117 0.198235 1.431352 2 6 0 -0.918437 1.118794 0.323639 3 6 0 -1.113389 -1.484457 -0.110169 4 6 0 -0.736572 -1.165025 1.261674 5 1 0 -0.291982 0.625006 2.358822 6 1 0 -0.454943 -1.897125 1.997532 7 6 0 0.643888 0.714790 -1.097078 8 1 0 0.001179 1.250045 -1.804703 9 6 0 0.736533 -0.662658 -0.592791 10 1 0 1.288394 -1.464062 -1.085134 11 1 0 -0.963957 -2.355613 -0.713335 12 1 0 -0.986597 2.146931 0.643786 13 6 0 -2.429389 -0.666211 -0.288098 14 1 0 -3.273649 -1.147420 -0.781932 15 1 0 -2.862048 -0.477597 0.730978 16 6 0 -1.860712 0.639509 -0.798607 17 1 0 -1.220958 0.226606 -1.640891 18 1 0 -2.439914 1.398042 -1.318986 19 6 0 2.483793 0.548428 0.229938 20 1 0 2.754678 1.147284 1.102547 21 8 0 1.800565 1.407839 -0.764963 22 8 0 1.468322 -0.382514 0.638379 23 1 0 3.308819 0.055425 -0.302010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462928 0.000000 3 C 2.326238 2.646339 0.000000 4 C 1.375795 2.475644 1.458074 0.000000 5 H 1.085971 2.185919 3.349695 2.146067 0.000000 6 H 2.180370 3.480304 2.246385 1.075533 2.553083 7 C 2.892307 2.150003 2.983069 3.317090 3.581502 8 H 3.466745 2.322232 3.404586 3.972343 4.220374 9 C 2.606629 2.598526 2.080983 2.421043 3.380523 10 H 3.591717 3.677757 2.592207 3.114068 4.326965 11 H 3.348571 3.626140 1.070071 2.317297 4.332872 12 H 2.126726 1.078984 3.710997 3.378365 2.395849 13 C 2.612858 2.417322 1.559821 2.348667 3.638947 14 H 3.678248 3.450368 2.287265 3.257821 4.679334 15 H 2.405612 2.547943 2.186116 2.296050 3.235869 16 C 2.569838 1.541763 2.354499 2.960539 3.525688 17 H 3.122785 2.178737 2.298351 3.255173 4.125460 18 H 3.487759 2.256345 3.395543 4.016279 4.328680 19 C 3.385674 3.450981 4.145843 3.790930 3.498991 20 H 3.561361 3.754900 4.833082 4.190575 3.336635 21 O 3.514505 2.943055 4.157554 4.142940 3.840522 22 O 2.346241 2.837182 2.905139 2.421234 2.659640 23 H 4.335121 4.403621 4.686572 4.505529 4.513337 6 7 8 9 10 6 H 0.000000 7 C 4.195967 0.000000 8 H 4.956785 1.095584 0.000000 9 C 3.106975 1.469779 2.380737 0.000000 10 H 3.567856 2.272208 3.088864 1.090506 0.000000 11 H 2.796087 3.487090 3.888874 2.402560 2.450752 12 H 4.297636 2.782106 2.788406 3.520240 4.604783 13 C 3.261547 3.465061 3.446707 3.180552 3.885067 14 H 4.028967 4.349050 4.185499 4.043801 4.583059 15 H 3.068122 4.129789 4.196724 3.838801 4.636545 16 C 4.028534 2.523444 2.202640 2.912675 3.797891 17 H 4.281954 2.002924 1.602460 2.391877 3.076373 18 H 5.079127 3.166372 2.493343 3.855342 4.706019 19 C 4.212041 2.274621 3.285636 2.279590 2.684867 20 H 4.513434 3.079097 4.005548 3.197337 3.708783 21 O 4.862250 1.388712 2.084167 2.334259 2.934731 22 O 2.800051 2.212596 3.284267 1.459375 2.042699 23 H 4.823509 2.858103 3.824354 2.686420 2.646553 11 12 13 14 15 11 H 0.000000 12 H 4.702679 0.000000 13 C 2.276487 3.296032 0.000000 14 H 2.607510 4.256293 1.090050 0.000000 15 H 3.035742 3.226928 1.123069 1.704985 0.000000 16 C 3.127650 2.262056 1.512917 2.278110 2.142481 17 H 2.755769 2.993714 2.021752 2.615206 2.968979 18 H 4.078626 2.554495 2.307376 2.731835 2.810440 19 C 4.605453 3.843188 5.087541 6.086700 5.466423 20 H 5.421804 3.899601 5.665440 6.719944 5.858831 21 O 4.669991 3.209221 4.735145 5.681310 5.247158 22 O 3.411192 3.524875 4.016341 5.008857 4.332403 23 H 4.923302 4.870269 5.783423 6.708654 6.279392 16 17 18 19 20 16 C 0.000000 17 H 1.135437 0.000000 18 H 1.087035 1.720971 0.000000 19 C 4.465526 4.162782 5.231053 0.000000 20 H 5.017374 4.917294 5.736766 1.092453 0.000000 21 O 3.741178 3.360381 4.276530 1.481626 2.113246 22 O 3.767217 3.577475 4.719743 1.436893 2.051937 23 H 5.226070 4.726603 5.990392 1.098493 1.863333 21 22 23 21 O 0.000000 22 O 2.298939 0.000000 23 H 2.078022 2.112712 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626881 -0.675859 1.271849 2 6 0 -0.578716 0.771642 1.065506 3 6 0 -1.453764 -0.768575 -0.900489 4 6 0 -1.060893 -1.526545 0.281507 5 1 0 -0.193193 -1.063445 2.188924 6 1 0 -1.018460 -2.600370 0.324780 7 6 0 0.872432 1.054467 -0.495485 8 1 0 0.428253 2.051500 -0.590011 9 6 0 0.567737 -0.287363 -1.012111 10 1 0 0.901481 -0.666838 -1.978452 11 1 0 -1.521417 -1.032734 -1.935232 12 1 0 -0.378805 1.315659 1.975608 13 6 0 -2.490449 0.238993 -0.314714 14 1 0 -3.412589 0.411948 -0.869649 15 1 0 -2.897100 -0.194960 0.637968 16 6 0 -1.568917 1.381118 0.053047 17 1 0 -1.031086 1.490213 -0.940962 18 1 0 -1.899181 2.400978 0.233201 19 6 0 2.542622 -0.359893 0.124154 20 1 0 2.929721 -0.565000 1.124923 21 8 0 2.159037 1.067916 0.026997 22 8 0 1.297101 -1.062931 -0.013963 23 1 0 3.224249 -0.554738 -0.714956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2082726 1.0674626 0.9361022 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2997195640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999233 -0.036511 -0.000656 0.014132 Ang= -4.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114858649281 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0031 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 0.001724269 0.005312859 0.006463218 2 6 0.011044132 -0.009300415 -0.019169697 3 6 0.025669973 0.016062844 0.014982023 4 6 0.000107758 -0.000541209 -0.001123450 5 1 -0.001693880 0.000439368 0.000804004 6 1 0.001243213 -0.000090962 -0.000975089 7 6 -0.026587316 0.015028431 0.032497301 8 1 0.020591135 -0.006474288 -0.006210365 9 6 -0.019457069 -0.011874720 -0.014885490 10 1 -0.014237684 0.000240271 -0.004030499 11 1 -0.001453525 -0.005847942 0.007221724 12 1 0.005912204 0.004162215 -0.010436209 13 6 0.000138233 -0.002936716 0.001869399 14 1 0.007297120 -0.000754076 -0.011256391 15 1 -0.006521751 -0.003592579 -0.002681026 16 6 0.008834970 -0.004414292 -0.000561539 17 1 -0.011976919 0.011544069 -0.013014507 18 1 -0.010737208 0.000253703 0.012062409 19 6 -0.001480777 0.003528496 0.001954803 20 1 -0.001019901 0.001432365 -0.000590836 21 8 -0.002804098 -0.001991226 0.007826095 22 8 0.015014240 -0.010618541 -0.002146655 23 1 0.000392882 0.000432345 0.001400777 ------------------------------------------------------------------- Cartesian Forces: Max 0.032497301 RMS 0.010073222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016727859 RMS 0.003303717 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00324 0.00477 0.00561 0.00786 0.00890 Eigenvalues --- 0.01154 0.01260 0.01348 0.01519 0.01627 Eigenvalues --- 0.01784 0.01989 0.02278 0.02441 0.02699 Eigenvalues --- 0.02742 0.03529 0.03815 0.03938 0.04163 Eigenvalues --- 0.04357 0.04544 0.04808 0.05237 0.05714 Eigenvalues --- 0.05970 0.06449 0.06486 0.07123 0.07401 Eigenvalues --- 0.08199 0.08492 0.08883 0.09967 0.10033 Eigenvalues --- 0.10340 0.11487 0.17675 0.19318 0.20793 Eigenvalues --- 0.20923 0.22598 0.23405 0.24279 0.25104 Eigenvalues --- 0.25136 0.25985 0.26351 0.26695 0.27119 Eigenvalues --- 0.27642 0.28798 0.29741 0.30312 0.31466 Eigenvalues --- 0.33062 0.34157 0.41068 0.53661 0.54367 Eigenvalues --- 0.605841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D66 D65 D67 D47 D45 1 0.28887 0.25773 0.21467 -0.20196 -0.19348 D55 D60 D46 D54 D44 1 0.18003 -0.17884 -0.17843 0.17666 -0.16996 RFO step: Lambda0=2.984169792D-02 Lambda=-1.20566476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.04809121 RMS(Int)= 0.00651211 Iteration 2 RMS(Cart)= 0.00433829 RMS(Int)= 0.00149991 Iteration 3 RMS(Cart)= 0.00002800 RMS(Int)= 0.00149961 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00149961 Iteration 1 RMS(Cart)= 0.00030410 RMS(Int)= 0.00014873 Iteration 2 RMS(Cart)= 0.00010911 RMS(Int)= 0.00016483 Iteration 3 RMS(Cart)= 0.00004126 RMS(Int)= 0.00017835 Iteration 4 RMS(Cart)= 0.00001700 RMS(Int)= 0.00018488 Iteration 5 RMS(Cart)= 0.00000777 RMS(Int)= 0.00018797 Iteration 6 RMS(Cart)= 0.00000389 RMS(Int)= 0.00018948 Iteration 7 RMS(Cart)= 0.00000206 RMS(Int)= 0.00019026 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00019067 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00019089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76453 0.00389 0.00000 0.00799 0.00749 2.77203 R2 2.59988 0.00278 0.00000 0.00786 0.00807 2.60794 R3 2.05219 0.00028 0.00000 -0.00069 -0.00069 2.05150 R4 4.06292 -0.01673 0.00000 0.00000 -0.00001 4.06291 R5 4.38838 -0.00773 0.00000 -0.15256 -0.14797 4.24042 R6 2.03898 0.00050 0.00000 -0.00122 -0.00122 2.03776 R7 2.91351 0.00098 0.00000 0.00028 -0.00170 2.91181 R8 2.75536 -0.00142 0.00000 0.00049 0.00121 2.75657 R9 3.93249 -0.01374 0.00000 0.00000 0.00001 3.93250 R10 4.89856 -0.00853 0.00000 0.05272 0.05427 4.95283 R11 2.02214 0.00049 0.00000 -0.00339 -0.00339 2.01875 R12 2.94763 0.00139 0.00000 0.01604 0.01664 2.96427 R13 2.03246 -0.00028 0.00000 -0.00458 -0.00458 2.02788 R14 2.07035 -0.00004 0.00000 -0.01002 -0.00985 2.06050 R15 2.77748 0.00458 0.00000 0.00948 0.00934 2.78682 R16 2.62429 -0.00027 0.00000 -0.00098 0.00002 2.62431 R17 3.02821 0.00282 0.00000 -0.14820 -0.14671 2.88150 R18 2.06076 -0.00187 0.00000 -0.01370 -0.01273 2.04803 R19 2.75782 0.00540 0.00000 0.03774 0.03779 2.79561 R20 2.05990 -0.00022 0.00000 -0.00471 -0.00471 2.05519 R21 2.12229 -0.00052 0.00000 0.00062 0.00062 2.12291 R22 2.85900 0.00263 0.00000 0.01387 0.01451 2.87351 R23 2.14566 0.00123 0.00000 0.02258 0.02120 2.16686 R24 2.05420 0.00012 0.00000 -0.00397 -0.00397 2.05022 R25 2.06444 0.00006 0.00000 -0.00306 -0.00306 2.06138 R26 2.79987 -0.00034 0.00000 0.00401 0.00394 2.80381 R27 2.71533 -0.00004 0.00000 -0.02005 -0.02144 2.69389 R28 2.07585 -0.00058 0.00000 0.00022 0.00022 2.07607 A1 2.11842 0.00026 0.00000 0.00637 0.00503 2.12345 A2 2.04778 -0.00038 0.00000 -0.00266 -0.00215 2.04563 A3 2.10968 0.00012 0.00000 -0.00041 -0.00003 2.10965 A4 1.82842 -0.00106 0.00000 0.04098 0.04067 1.86910 A5 2.29182 0.00074 0.00000 0.04780 0.04587 2.33769 A6 1.96709 0.00092 0.00000 0.00790 0.00820 1.97529 A7 2.05175 0.00022 0.00000 -0.01381 -0.01393 2.03782 A8 2.00537 -0.00164 0.00000 -0.04042 -0.04019 1.96518 A9 1.47536 0.00199 0.00000 0.01256 0.01206 1.48741 A10 1.81636 -0.00350 0.00000 -0.03839 -0.03730 1.77906 A11 1.15105 0.00251 0.00000 -0.00016 0.00019 1.15124 A12 2.06416 -0.00068 0.00000 -0.00433 -0.00414 2.06002 A13 1.47259 -0.00038 0.00000 -0.00880 -0.00786 1.46473 A14 1.68373 0.00123 0.00000 -0.04894 -0.04809 1.63564 A15 2.30851 -0.00168 0.00000 0.03079 0.03034 2.33885 A16 1.78282 0.00232 0.00000 -0.01586 -0.01596 1.76686 A17 1.63748 0.00114 0.00000 -0.01053 -0.01152 1.62596 A18 2.11343 -0.00170 0.00000 -0.01381 -0.01351 2.09992 A19 1.22920 0.00060 0.00000 0.01327 0.01556 1.24477 A20 2.39599 -0.00393 0.00000 0.02123 0.01728 2.41327 A21 2.07212 -0.00054 0.00000 0.00638 0.00608 2.07819 A22 1.92528 -0.00056 0.00000 -0.00430 -0.00465 1.92063 A23 2.18454 0.00069 0.00000 0.00563 0.00509 2.18963 A24 2.16792 -0.00014 0.00000 0.00413 0.00362 2.17154 A25 1.56598 0.00189 0.00000 -0.05014 -0.04996 1.51602 A26 1.93204 -0.00433 0.00000 -0.03465 -0.03456 1.89748 A27 2.36950 0.00126 0.00000 0.03712 0.02602 2.39551 A28 1.98151 -0.00197 0.00000 -0.00400 -0.00931 1.97220 A29 1.91044 0.00019 0.00000 0.00748 0.00490 1.91534 A30 1.12430 0.00201 0.00000 0.04269 0.04171 1.16601 A31 1.64021 -0.00272 0.00000 0.05787 0.05546 1.69566 A32 1.97538 0.00221 0.00000 0.01104 0.00734 1.98272 A33 1.90278 -0.00139 0.00000 0.03711 0.03701 1.93979 A34 2.17210 -0.00461 0.00000 -0.02231 -0.02141 2.15070 A35 1.71243 -0.00072 0.00000 -0.03664 -0.03587 1.67656 A36 1.84232 0.00078 0.00000 -0.02922 -0.03091 1.81140 A37 2.06411 -0.00091 0.00000 -0.00936 -0.00891 2.05520 A38 1.88559 -0.00092 0.00000 -0.01397 -0.01333 1.87226 A39 1.74579 0.00234 0.00000 0.01987 0.01803 1.76382 A40 1.75875 0.00124 0.00000 0.02231 0.02198 1.78073 A41 2.11677 -0.00171 0.00000 0.00598 0.00682 2.12359 A42 1.88184 -0.00018 0.00000 -0.03270 -0.03227 1.84957 A43 1.82596 -0.00001 0.00000 0.00831 0.00799 1.83395 A44 1.88458 -0.00064 0.00000 -0.03296 -0.03387 1.85071 A45 2.04562 0.00044 0.00000 -0.00108 -0.00083 2.04479 A46 1.71960 0.00068 0.00000 0.00525 0.00523 1.72483 A47 2.16940 -0.00110 0.00000 -0.01172 -0.01127 2.15813 A48 1.77099 0.00073 0.00000 0.02845 0.02889 1.79987 A49 1.84762 -0.00130 0.00000 -0.00341 -0.00091 1.84670 A50 1.91000 0.00016 0.00000 0.00050 0.00093 1.91093 A51 1.87899 0.00118 0.00000 0.02162 0.02213 1.90112 A52 2.03375 -0.00003 0.00000 0.00169 0.00153 2.03528 A53 1.81397 0.00015 0.00000 -0.02381 -0.02565 1.78833 A54 1.85614 -0.00100 0.00000 -0.00824 -0.00780 1.84834 A55 1.95806 -0.00048 0.00000 0.00425 0.00423 1.96229 A56 1.82885 0.00282 0.00000 0.00297 0.00378 1.83263 A57 1.81207 0.00264 0.00000 0.00404 0.00286 1.81493 D1 -1.11821 -0.00012 0.00000 0.03201 0.03350 -1.08471 D2 -0.93790 -0.00227 0.00000 0.05710 0.05888 -0.87902 D3 2.97272 0.00210 0.00000 0.04881 0.04978 3.02250 D4 0.47892 0.00169 0.00000 0.06444 0.06465 0.54357 D5 1.89487 -0.00011 0.00000 0.06086 0.06151 1.95638 D6 2.07518 -0.00225 0.00000 0.08595 0.08689 2.16207 D7 -0.29739 0.00212 0.00000 0.07766 0.07779 -0.21960 D8 -2.79118 0.00171 0.00000 0.09329 0.09266 -2.69853 D9 -0.01790 -0.00094 0.00000 -0.00772 -0.00765 -0.02555 D10 3.01534 -0.00102 0.00000 0.04649 0.04586 3.06119 D11 -3.02644 -0.00093 0.00000 -0.03744 -0.03655 -3.06299 D12 0.00679 -0.00100 0.00000 0.01677 0.01697 0.02376 D13 0.47634 0.00370 0.00000 -0.07409 -0.07306 0.40328 D14 -1.45665 0.00333 0.00000 -0.05721 -0.05629 -1.51293 D15 2.64440 0.00304 0.00000 -0.05934 -0.05902 2.58538 D16 0.71142 0.00267 0.00000 -0.04245 -0.04225 0.66917 D17 -1.56725 0.00300 0.00000 -0.06402 -0.06365 -1.63090 D18 2.78295 0.00263 0.00000 -0.04714 -0.04688 2.73607 D19 1.48122 0.00381 0.00000 -0.03473 -0.03391 1.44731 D20 -2.38303 0.00095 0.00000 -0.01578 -0.01524 -2.39827 D21 -0.37570 0.00169 0.00000 -0.00612 -0.00543 -0.38113 D22 0.13972 -0.00287 0.00000 -0.07864 -0.07814 0.06158 D23 -1.67934 -0.00340 0.00000 -0.07621 -0.07509 -1.75444 D24 2.61948 -0.00413 0.00000 -0.08838 -0.08729 2.53219 D25 1.95160 -0.00304 0.00000 -0.02636 -0.02692 1.92467 D26 0.13253 -0.00357 0.00000 -0.02393 -0.02388 0.10865 D27 -1.85183 -0.00429 0.00000 -0.03610 -0.03608 -1.88791 D28 2.33236 -0.00126 0.00000 -0.02171 -0.02356 2.30881 D29 0.51330 -0.00179 0.00000 -0.01928 -0.02051 0.49279 D30 -1.47106 -0.00251 0.00000 -0.03145 -0.03271 -1.50377 D31 -2.31770 -0.00392 0.00000 -0.06639 -0.06687 -2.38456 D32 2.14643 -0.00445 0.00000 -0.06396 -0.06382 2.08260 D33 0.16207 -0.00518 0.00000 -0.07613 -0.07602 0.08604 D34 1.15523 -0.00044 0.00000 -0.02841 -0.02820 1.12703 D35 -1.87924 -0.00042 0.00000 -0.08212 -0.08116 -1.96040 D36 1.51640 -0.00140 0.00000 -0.01959 -0.02151 1.49488 D37 -1.51808 -0.00139 0.00000 -0.07330 -0.07447 -1.59255 D38 2.72696 0.00094 0.00000 -0.05368 -0.05488 2.67208 D39 -0.30752 0.00095 0.00000 -0.10739 -0.10783 -0.41535 D40 -0.95025 0.00134 0.00000 -0.01238 -0.01296 -0.96321 D41 2.29846 0.00135 0.00000 -0.06609 -0.06591 2.23254 D42 -1.76036 0.00319 0.00000 -0.08247 -0.08230 -1.84266 D43 0.12567 0.00266 0.00000 -0.09994 -0.10073 0.02495 D44 2.21677 0.00497 0.00000 -0.11417 -0.11385 2.10291 D45 -2.18038 0.00444 0.00000 -0.13164 -0.13228 -2.31266 D46 -0.00093 0.00566 0.00000 -0.10644 -0.10549 -0.10642 D47 1.88510 0.00512 0.00000 -0.12391 -0.12391 1.76119 D48 -2.38050 -0.00246 0.00000 0.01487 0.01468 -2.36581 D49 -0.40017 -0.00208 0.00000 0.02773 0.02786 -0.37231 D50 1.56521 -0.00158 0.00000 -0.00439 -0.00446 1.56075 D51 2.31921 -0.00304 0.00000 0.03802 0.03626 2.35547 D52 -1.98365 -0.00266 0.00000 0.05088 0.04944 -1.93421 D53 -0.01827 -0.00216 0.00000 0.01877 0.01712 -0.00115 D54 1.91706 -0.00465 0.00000 0.10015 0.10174 2.01880 D55 -2.38580 -0.00427 0.00000 0.11301 0.11492 -2.27088 D56 -0.42041 -0.00377 0.00000 0.08089 0.08260 -0.33782 D57 0.31586 -0.00272 0.00000 0.05976 0.05931 0.37517 D58 2.29618 -0.00234 0.00000 0.07262 0.07248 2.36867 D59 -2.02162 -0.00184 0.00000 0.04051 0.04016 -1.98145 D60 0.42083 0.00418 0.00000 -0.20007 -0.20541 0.21543 D61 -2.97409 0.00112 0.00000 0.03253 0.02833 -2.94576 D62 0.66544 -0.00227 0.00000 0.08334 0.08233 0.74777 D63 2.93403 0.00071 0.00000 0.13576 0.13331 3.06734 D64 -1.33790 -0.00107 0.00000 0.05666 0.05683 -1.28107 D65 -0.76914 -0.00937 0.00000 0.25298 0.25456 -0.51458 D66 1.49945 -0.00639 0.00000 0.30540 0.30554 1.80499 D67 -2.77248 -0.00817 0.00000 0.22629 0.22906 -2.54342 D68 2.61864 -0.00616 0.00000 0.02832 0.02753 2.64618 D69 -1.39595 -0.00318 0.00000 0.08074 0.07851 -1.31744 D70 0.61530 -0.00496 0.00000 0.00163 0.00203 0.61733 D71 1.47131 0.00162 0.00000 -0.04230 -0.04270 1.42861 D72 3.10024 0.00313 0.00000 -0.15038 -0.14691 2.95333 D73 -0.22788 0.00113 0.00000 0.02586 0.02548 -0.20239 D74 0.49268 -0.00202 0.00000 0.00217 0.00165 0.49433 D75 1.58134 -0.00535 0.00000 0.05890 0.05842 1.63976 D76 -2.82416 0.00370 0.00000 -0.05544 -0.05279 -2.87695 D77 -0.76437 0.00535 0.00000 -0.04744 -0.04940 -0.81377 D78 1.49168 0.00019 0.00000 -0.10184 -0.09937 1.39232 D79 -1.04342 0.00360 0.00000 0.04516 0.04562 -0.99781 D80 0.89741 0.00315 0.00000 0.01396 0.01334 0.91075 D81 2.82114 0.00416 0.00000 0.04962 0.04958 2.87072 D82 2.93460 0.00393 0.00000 0.03421 0.03478 2.96938 D83 -1.40775 0.00348 0.00000 0.00302 0.00251 -1.40524 D84 0.51598 0.00449 0.00000 0.03868 0.03874 0.55472 D85 0.92487 0.00352 0.00000 0.02751 0.02781 0.95267 D86 2.86570 0.00307 0.00000 -0.00368 -0.00447 2.86123 D87 -1.49375 0.00408 0.00000 0.03198 0.03177 -1.46199 D88 -0.74173 0.00468 0.00000 0.01931 0.01984 -0.72189 D89 -2.63506 0.00459 0.00000 0.01702 0.01819 -2.61687 D90 1.41897 0.00528 0.00000 0.01783 0.01793 1.43690 D91 -2.26910 0.00037 0.00000 -0.07207 -0.07162 -2.34072 D92 -0.26601 0.00188 0.00000 -0.05904 -0.05877 -0.32478 D93 1.80348 0.00096 0.00000 -0.06905 -0.06897 1.73451 D94 2.68610 -0.00359 0.00000 0.06824 0.06790 2.75400 D95 0.66109 -0.00436 0.00000 0.06966 0.06987 0.73096 D96 -1.33699 -0.00305 0.00000 0.09075 0.09128 -1.24571 Item Value Threshold Converged? Maximum Force 0.006014 0.000450 NO RMS Force 0.002647 0.000300 NO Maximum Displacement 0.239340 0.001800 NO RMS Displacement 0.050051 0.001200 NO Predicted change in Energy= 1.336227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661595 0.157150 1.426564 2 6 0 -0.865270 1.090510 0.313401 3 6 0 -1.120432 -1.513416 -0.126190 4 6 0 -0.763504 -1.208398 1.254901 5 1 0 -0.332601 0.576723 2.372218 6 1 0 -0.559194 -1.947167 2.005928 7 6 0 0.653421 0.670457 -1.149344 8 1 0 -0.045682 1.230793 -1.770784 9 6 0 0.735944 -0.677893 -0.557787 10 1 0 1.364355 -1.464724 -0.958481 11 1 0 -0.957657 -2.352675 -0.766784 12 1 0 -0.869365 2.123920 0.621396 13 6 0 -2.429310 -0.666085 -0.297818 14 1 0 -3.276576 -1.137140 -0.790799 15 1 0 -2.836530 -0.469337 0.730520 16 6 0 -1.858531 0.657494 -0.782131 17 1 0 -1.220899 0.266598 -1.651293 18 1 0 -2.455451 1.436157 -1.245215 19 6 0 2.478141 0.590275 0.214712 20 1 0 2.790346 1.242934 1.031099 21 8 0 1.794139 1.394328 -0.827903 22 8 0 1.435004 -0.263560 0.678412 23 1 0 3.272753 0.037310 -0.304672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466894 0.000000 3 C 2.326449 2.653069 0.000000 4 C 1.380063 2.486314 1.458713 0.000000 5 H 1.085605 2.187794 3.351327 2.149588 0.000000 6 H 2.185017 3.490818 2.247010 1.073110 2.560377 7 C 2.937355 2.149997 2.993777 3.364248 3.658200 8 H 3.428570 2.243932 3.374975 3.952175 4.204116 9 C 2.566722 2.539705 2.080987 2.411559 3.361663 10 H 3.524683 3.621896 2.620925 3.080998 4.259193 11 H 3.346288 3.609827 1.068275 2.331153 4.338824 12 H 2.135334 1.078339 3.721845 3.393653 2.397355 13 C 2.603079 2.430109 1.568625 2.340928 3.615224 14 H 3.664698 3.463535 2.287410 3.241218 4.648547 15 H 2.367975 2.548132 2.183814 2.262437 3.171604 16 C 2.561510 1.540864 2.384931 2.971554 3.504982 17 H 3.130177 2.159936 2.346163 3.291016 4.132057 18 H 3.462973 2.253316 3.425562 4.013345 4.281465 19 C 3.393246 3.382066 4.182279 3.850387 3.543344 20 H 3.640222 3.728519 4.922496 4.323074 3.463414 21 O 3.555820 2.909868 4.176374 4.201641 3.928393 22 O 2.265492 2.694067 2.956312 2.461402 2.588336 23 H 4.300073 4.314450 4.662261 4.502824 4.522752 6 7 8 9 10 6 H 0.000000 7 C 4.275294 0.000000 8 H 4.962527 1.090370 0.000000 9 C 3.140234 1.474720 2.392777 0.000000 10 H 3.566583 2.258508 3.148627 1.083771 0.000000 11 H 2.830396 3.446919 3.831573 2.390996 2.493381 12 H 4.311251 2.750809 2.683031 3.437681 4.512636 13 C 3.231989 3.466218 3.383704 3.175934 3.932708 14 H 3.982712 4.340604 4.123852 4.045433 4.655500 15 H 2.999484 4.124655 4.115312 3.803393 4.635834 16 C 4.030609 2.538684 2.143019 2.926584 3.862888 17 H 4.325954 1.981951 1.524823 2.432500 3.187633 18 H 5.060890 3.203213 2.474952 3.889315 4.805024 19 C 4.344245 2.279623 3.274467 2.289160 2.615325 20 H 4.727204 3.106205 3.986697 3.230279 3.650108 21 O 4.973365 1.388723 2.073815 2.342400 2.894122 22 O 2.928081 2.196350 3.228634 1.479373 2.031553 23 H 4.894980 2.824048 3.819149 2.647826 2.515066 11 12 13 14 15 11 H 0.000000 12 H 4.687722 0.000000 13 C 2.286980 3.326034 0.000000 14 H 2.618299 4.292257 1.087559 0.000000 15 H 3.052710 3.256781 1.123395 1.718724 0.000000 16 C 3.142121 2.258039 1.520594 2.287277 2.124698 17 H 2.777092 2.956068 2.040110 2.633769 2.970673 18 H 4.102137 2.544194 2.306007 2.739087 2.771220 19 C 4.629146 3.704491 5.091581 6.091944 5.443763 20 H 5.496209 3.786487 5.714471 6.766950 5.889308 21 O 4.649317 3.118818 4.729039 5.667615 5.229247 22 O 3.489673 3.318649 4.005992 5.012057 4.276805 23 H 4.880773 4.729555 5.745287 6.671534 6.217045 16 17 18 19 20 16 C 0.000000 17 H 1.146655 0.000000 18 H 1.084932 1.748396 0.000000 19 C 4.450274 4.155675 5.214138 0.000000 20 H 5.024202 4.923266 5.721655 1.090836 0.000000 21 O 3.726529 3.322680 4.270236 1.483713 2.114530 22 O 3.718723 3.572452 4.661011 1.425547 2.056906 23 H 5.190633 4.696687 5.971073 1.098608 1.862935 21 22 23 21 O 0.000000 22 O 2.268601 0.000000 23 H 2.074022 2.105777 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645239 -0.731972 1.226248 2 6 0 -0.510059 0.719464 1.062432 3 6 0 -1.489374 -0.717046 -0.941603 4 6 0 -1.131397 -1.533203 0.213206 5 1 0 -0.257939 -1.166218 2.142746 6 1 0 -1.190462 -2.604333 0.240706 7 6 0 0.894347 1.047299 -0.532139 8 1 0 0.422064 2.029639 -0.502758 9 6 0 0.549690 -0.306324 -1.005126 10 1 0 0.941623 -0.733052 -1.921014 11 1 0 -1.545025 -0.901692 -1.992327 12 1 0 -0.228989 1.224914 1.972561 13 6 0 -2.483928 0.308825 -0.294274 14 1 0 -3.404830 0.528237 -0.829607 15 1 0 -2.869080 -0.153228 0.654505 16 6 0 -1.528009 1.410724 0.134963 17 1 0 -0.987587 1.573487 -0.863169 18 1 0 -1.847328 2.410951 0.408202 19 6 0 2.543091 -0.386710 0.117435 20 1 0 2.988966 -0.567984 1.096341 21 8 0 2.178118 1.046401 -0.002532 22 8 0 1.273855 -1.033232 0.060581 23 1 0 3.168073 -0.612418 -0.757432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2231592 1.0671574 0.9349562 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6246742822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.012204 -0.002284 0.009643 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129213912770 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0035 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 0.001019380 0.002595423 0.007670534 2 6 0.002608601 -0.007605019 -0.014659920 3 6 0.026081755 0.025378654 0.012132126 4 6 0.000169490 0.003496516 0.000060467 5 1 -0.000661793 0.000234539 0.000589635 6 1 0.002606994 -0.000383074 -0.000676829 7 6 -0.022217072 0.015301716 0.042666082 8 1 0.021717812 -0.005866269 -0.014442491 9 6 -0.015418142 -0.005047863 -0.016380038 10 1 -0.013905590 -0.005179514 -0.006467207 11 1 -0.002238395 -0.007023969 0.007976676 12 1 0.005377509 0.003487384 -0.008916930 13 6 0.006459986 0.000214786 0.002388690 14 1 0.006661835 -0.000083682 -0.011252823 15 1 -0.009305711 -0.004996297 -0.002915432 16 6 0.011445945 -0.012591438 -0.003889266 17 1 -0.018674319 0.011636938 -0.010044483 18 1 -0.009749415 -0.000375567 0.010917870 19 6 -0.001215120 0.003920784 -0.001921099 20 1 -0.001808101 0.001311460 -0.000117791 21 8 -0.002170173 0.000435683 0.002265683 22 8 0.011284936 -0.019485140 0.003074589 23 1 0.001929587 0.000623949 0.001941957 ------------------------------------------------------------------- Cartesian Forces: Max 0.042666082 RMS 0.010858561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014948077 RMS 0.003278159 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00443 0.00666 0.00775 0.00892 Eigenvalues --- 0.01122 0.01239 0.01419 0.01513 0.01657 Eigenvalues --- 0.01787 0.01973 0.02271 0.02502 0.02700 Eigenvalues --- 0.02731 0.03440 0.03739 0.03913 0.04086 Eigenvalues --- 0.04264 0.04508 0.04770 0.05191 0.05709 Eigenvalues --- 0.05952 0.06409 0.06500 0.07102 0.07415 Eigenvalues --- 0.08144 0.08481 0.08860 0.09860 0.09970 Eigenvalues --- 0.10257 0.11379 0.17709 0.19141 0.20582 Eigenvalues --- 0.20781 0.22545 0.23279 0.24265 0.25102 Eigenvalues --- 0.25136 0.25941 0.26353 0.26691 0.26976 Eigenvalues --- 0.27621 0.28814 0.29814 0.30164 0.31164 Eigenvalues --- 0.32907 0.34181 0.40952 0.53413 0.54258 Eigenvalues --- 0.604391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D65 D66 D67 D72 D60 1 0.28132 0.27338 0.24600 -0.23144 -0.20450 D46 D44 D47 D45 D71 1 -0.18980 -0.18725 -0.18494 -0.18240 -0.16802 RFO step: Lambda0=1.783021038D-02 Lambda=-2.69330479D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06743614 RMS(Int)= 0.00520624 Iteration 2 RMS(Cart)= 0.00518843 RMS(Int)= 0.00163193 Iteration 3 RMS(Cart)= 0.00002562 RMS(Int)= 0.00163177 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00163177 Iteration 1 RMS(Cart)= 0.00042926 RMS(Int)= 0.00021210 Iteration 2 RMS(Cart)= 0.00015380 RMS(Int)= 0.00023507 Iteration 3 RMS(Cart)= 0.00005725 RMS(Int)= 0.00025389 Iteration 4 RMS(Cart)= 0.00002282 RMS(Int)= 0.00026260 Iteration 5 RMS(Cart)= 0.00001002 RMS(Int)= 0.00026651 Iteration 6 RMS(Cart)= 0.00000486 RMS(Int)= 0.00026834 Iteration 7 RMS(Cart)= 0.00000253 RMS(Int)= 0.00026924 Iteration 8 RMS(Cart)= 0.00000137 RMS(Int)= 0.00026970 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00026994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77203 0.00373 0.00000 -0.00040 -0.00071 2.77132 R2 2.60794 -0.00100 0.00000 0.00083 0.00148 2.60942 R3 2.05150 0.00040 0.00000 -0.00060 -0.00060 2.05090 R4 4.06291 -0.01351 0.00000 0.00000 0.00000 4.06290 R5 4.24042 -0.00513 0.00000 -0.07340 -0.06858 4.17184 R6 2.03776 0.00077 0.00000 0.00240 0.00240 2.04017 R7 2.91181 0.00240 0.00000 -0.00277 -0.00262 2.90919 R8 2.75657 0.00062 0.00000 -0.00041 0.00045 2.75702 R9 3.93250 -0.01495 0.00000 0.00000 0.00000 3.93250 R10 4.95283 -0.00830 0.00000 -0.02590 -0.02412 4.92871 R11 2.01875 0.00039 0.00000 0.00140 0.00140 2.02015 R12 2.96427 -0.00201 0.00000 -0.01791 -0.01746 2.94681 R13 2.02788 0.00029 0.00000 -0.00226 -0.00226 2.02562 R14 2.06050 0.00251 0.00000 0.00883 0.00705 2.06755 R15 2.78682 0.00298 0.00000 -0.02221 -0.02411 2.76270 R16 2.62431 -0.00078 0.00000 -0.00160 -0.00133 2.62298 R17 2.88150 0.00599 0.00000 0.10633 0.10931 2.99081 R18 2.04803 0.00031 0.00000 0.00765 0.00837 2.05640 R19 2.79561 0.00226 0.00000 0.00474 0.00562 2.80122 R20 2.05519 -0.00005 0.00000 0.00662 0.00662 2.06181 R21 2.12291 -0.00017 0.00000 -0.00157 -0.00157 2.12134 R22 2.87351 -0.00346 0.00000 -0.01153 -0.00981 2.86369 R23 2.16686 -0.00237 0.00000 -0.01590 -0.01594 2.15093 R24 2.05022 0.00043 0.00000 0.00900 0.00900 2.05923 R25 2.06138 0.00018 0.00000 0.00258 0.00258 2.06396 R26 2.80381 0.00225 0.00000 0.00369 0.00351 2.80732 R27 2.69389 0.00352 0.00000 0.02329 0.02257 2.71647 R28 2.07607 0.00016 0.00000 -0.00124 -0.00124 2.07483 A1 2.12345 -0.00103 0.00000 -0.01396 -0.01541 2.10803 A2 2.04563 0.00047 0.00000 0.00539 0.00616 2.05179 A3 2.10965 0.00055 0.00000 0.00862 0.00928 2.11893 A4 1.86910 -0.00158 0.00000 0.03482 0.03439 1.90348 A5 2.33769 0.00082 0.00000 0.05007 0.04788 2.38557 A6 1.97529 0.00042 0.00000 0.01921 0.01971 1.99500 A7 2.03782 0.00054 0.00000 -0.01382 -0.01418 2.02364 A8 1.96518 -0.00110 0.00000 -0.08119 -0.08033 1.88485 A9 1.48741 0.00146 0.00000 0.02290 0.02201 1.50942 A10 1.77906 -0.00307 0.00000 -0.09215 -0.08978 1.68928 A11 1.15124 0.00172 0.00000 0.03440 0.03329 1.18453 A12 2.06002 -0.00005 0.00000 0.00988 0.01011 2.07012 A13 1.46473 -0.00049 0.00000 -0.01594 -0.01476 1.44997 A14 1.63564 0.00133 0.00000 -0.04892 -0.04858 1.58706 A15 2.33885 -0.00160 0.00000 0.01281 0.01222 2.35107 A16 1.76686 0.00231 0.00000 0.00147 0.00198 1.76884 A17 1.62596 0.00054 0.00000 -0.02838 -0.02935 1.59661 A18 2.09992 0.00072 0.00000 0.03126 0.03135 2.13127 A19 1.24477 -0.00064 0.00000 -0.01775 -0.01546 1.22930 A20 2.41327 -0.00110 0.00000 0.06560 0.06381 2.47707 A21 2.07819 -0.00120 0.00000 -0.00165 -0.00177 2.07642 A22 1.92063 -0.00039 0.00000 -0.01139 -0.01254 1.90809 A23 2.18963 0.00050 0.00000 0.00879 0.00779 2.19742 A24 2.17154 -0.00007 0.00000 0.00678 0.00580 2.17734 A25 1.51602 0.00261 0.00000 -0.01889 -0.01784 1.49818 A26 1.89748 -0.00273 0.00000 -0.00453 -0.00327 1.89421 A27 2.39551 0.00183 0.00000 0.08365 0.07711 2.47262 A28 1.97220 -0.00213 0.00000 -0.07215 -0.06973 1.90247 A29 1.91534 0.00023 0.00000 -0.00978 -0.01119 1.90415 A30 1.16601 0.00133 0.00000 0.03206 0.02758 1.19359 A31 1.69566 -0.00259 0.00000 0.05092 0.05045 1.74611 A32 1.98272 0.00032 0.00000 -0.03217 -0.03458 1.94814 A33 1.93979 -0.00332 0.00000 0.00007 0.00079 1.94058 A34 2.15070 -0.00374 0.00000 0.05235 0.05368 2.20438 A35 1.67656 0.00287 0.00000 0.03354 0.03230 1.70886 A36 1.81140 -0.00023 0.00000 -0.03100 -0.03069 1.78071 A37 2.05520 -0.00080 0.00000 -0.00803 -0.00813 2.04707 A38 1.87226 0.00026 0.00000 0.02893 0.02893 1.90119 A39 1.76382 0.00195 0.00000 -0.00022 -0.00072 1.76310 A40 1.78073 0.00008 0.00000 -0.01705 -0.01691 1.76382 A41 2.12359 -0.00209 0.00000 -0.01469 -0.01483 2.10877 A42 1.84957 0.00092 0.00000 0.02114 0.02116 1.87072 A43 1.83395 -0.00062 0.00000 0.00527 0.00344 1.83739 A44 1.85071 0.00081 0.00000 0.05242 0.05115 1.90186 A45 2.04479 0.00058 0.00000 -0.02759 -0.02775 2.01704 A46 1.72483 0.00074 0.00000 0.01662 0.01792 1.74275 A47 2.15813 -0.00106 0.00000 -0.03352 -0.03445 2.12367 A48 1.79987 0.00000 0.00000 0.01292 0.01259 1.81247 A49 1.84670 -0.00119 0.00000 -0.02692 -0.02843 1.81827 A50 1.91093 -0.00018 0.00000 -0.00311 -0.00208 1.90885 A51 1.90112 -0.00036 0.00000 -0.01163 -0.00996 1.89116 A52 2.03528 -0.00029 0.00000 -0.00203 -0.00217 2.03310 A53 1.78833 0.00250 0.00000 0.03250 0.02870 1.81702 A54 1.84834 -0.00102 0.00000 -0.00614 -0.00542 1.84292 A55 1.96229 -0.00027 0.00000 -0.00454 -0.00472 1.95758 A56 1.83263 0.00037 0.00000 0.01216 0.00808 1.84072 A57 1.81493 -0.00137 0.00000 0.00755 0.00428 1.81921 D1 -1.08471 -0.00018 0.00000 0.06856 0.06957 -1.01514 D2 -0.87902 -0.00238 0.00000 0.05358 0.05480 -0.82421 D3 3.02250 0.00210 0.00000 0.13388 0.13412 -3.12656 D4 0.54357 0.00088 0.00000 0.10889 0.10820 0.65176 D5 1.95638 -0.00020 0.00000 0.06966 0.07046 2.02683 D6 2.16207 -0.00240 0.00000 0.05468 0.05569 2.21776 D7 -0.21960 0.00208 0.00000 0.13498 0.13501 -0.08459 D8 -2.69853 0.00086 0.00000 0.10999 0.10908 -2.58945 D9 -0.02555 -0.00089 0.00000 -0.06310 -0.06275 -0.08830 D10 3.06119 -0.00023 0.00000 0.01888 0.01903 3.08022 D11 -3.06299 -0.00087 0.00000 -0.06399 -0.06342 -3.12641 D12 0.02376 -0.00020 0.00000 0.01799 0.01837 0.04212 D13 0.40328 0.00435 0.00000 -0.06125 -0.06164 0.34164 D14 -1.51293 0.00339 0.00000 -0.04418 -0.04368 -1.55661 D15 2.58538 0.00301 0.00000 -0.06578 -0.06633 2.51906 D16 0.66917 0.00205 0.00000 -0.04872 -0.04836 0.62081 D17 -1.63090 0.00344 0.00000 -0.05578 -0.05670 -1.68760 D18 2.73607 0.00248 0.00000 -0.03871 -0.03873 2.69734 D19 1.44731 0.00462 0.00000 0.07136 0.07202 1.51933 D20 -2.39827 0.00132 0.00000 0.02313 0.02418 -2.37408 D21 -0.38113 0.00251 0.00000 0.07091 0.06958 -0.31155 D22 0.06158 -0.00170 0.00000 -0.08625 -0.08572 -0.02413 D23 -1.75444 -0.00256 0.00000 -0.12474 -0.12577 -1.88020 D24 2.53219 -0.00345 0.00000 -0.16213 -0.16116 2.37103 D25 1.92467 -0.00270 0.00000 -0.03661 -0.03749 1.88718 D26 0.10865 -0.00357 0.00000 -0.07509 -0.07754 0.03111 D27 -1.88791 -0.00446 0.00000 -0.11248 -0.11293 -2.00084 D28 2.30881 -0.00036 0.00000 -0.01732 -0.02038 2.28843 D29 0.49279 -0.00123 0.00000 -0.05580 -0.06043 0.43236 D30 -1.50377 -0.00212 0.00000 -0.09319 -0.09582 -1.59959 D31 -2.38456 -0.00317 0.00000 -0.11546 -0.11594 -2.50050 D32 2.08260 -0.00404 0.00000 -0.15394 -0.15599 1.92661 D33 0.08604 -0.00493 0.00000 -0.19134 -0.19138 -0.10534 D34 1.12703 0.00186 0.00000 0.03549 0.03611 1.16314 D35 -1.96040 0.00118 0.00000 -0.04555 -0.04460 -2.00501 D36 1.49488 0.00137 0.00000 0.05817 0.05713 1.55201 D37 -1.59255 0.00070 0.00000 -0.02286 -0.02359 -1.61614 D38 2.67208 0.00234 0.00000 -0.02127 -0.02184 2.65024 D39 -0.41535 0.00167 0.00000 -0.10231 -0.10255 -0.51791 D40 -0.96321 0.00123 0.00000 0.00631 0.00659 -0.95661 D41 2.23254 0.00055 0.00000 -0.07473 -0.07412 2.15842 D42 -1.84266 0.00296 0.00000 -0.07863 -0.07655 -1.91921 D43 0.02495 0.00471 0.00000 -0.05510 -0.05564 -0.03070 D44 2.10291 0.00461 0.00000 -0.09462 -0.09320 2.00971 D45 -2.31266 0.00636 0.00000 -0.07108 -0.07229 -2.38496 D46 -0.10642 0.00535 0.00000 -0.08643 -0.08354 -0.18996 D47 1.76119 0.00710 0.00000 -0.06289 -0.06263 1.69856 D48 -2.36581 -0.00183 0.00000 -0.01822 -0.01846 -2.38427 D49 -0.37231 -0.00201 0.00000 -0.02376 -0.02405 -0.39637 D50 1.56075 -0.00012 0.00000 0.00879 0.00887 1.56962 D51 2.35547 -0.00274 0.00000 -0.00640 -0.00816 2.34731 D52 -1.93421 -0.00292 0.00000 -0.01194 -0.01376 -1.94797 D53 -0.00115 -0.00103 0.00000 0.02062 0.01917 0.01802 D54 2.01880 -0.00623 0.00000 0.02014 0.02234 2.04114 D55 -2.27088 -0.00640 0.00000 0.01460 0.01674 -2.25414 D56 -0.33782 -0.00452 0.00000 0.04716 0.04966 -0.28815 D57 0.37517 -0.00308 0.00000 0.00912 0.00908 0.38425 D58 2.36867 -0.00326 0.00000 0.00357 0.00348 2.37215 D59 -1.98145 -0.00137 0.00000 0.03613 0.03641 -1.94505 D60 0.21543 0.00556 0.00000 -0.13644 -0.13992 0.07551 D61 -2.94576 0.00051 0.00000 -0.00551 -0.00751 -2.95327 D62 0.74777 -0.00242 0.00000 0.05636 0.05299 0.80076 D63 3.06734 -0.00077 0.00000 0.04377 0.03935 3.10669 D64 -1.28107 -0.00029 0.00000 0.04892 0.04698 -1.23409 D65 -0.51458 -0.00933 0.00000 0.17163 0.17474 -0.33984 D66 1.80499 -0.00767 0.00000 0.15905 0.16110 1.96609 D67 -2.54342 -0.00719 0.00000 0.16420 0.16873 -2.37469 D68 2.64618 -0.00438 0.00000 0.04410 0.04269 2.68887 D69 -1.31744 -0.00272 0.00000 0.03151 0.02905 -1.28839 D70 0.61733 -0.00224 0.00000 0.03666 0.03669 0.65402 D71 1.42861 0.00265 0.00000 -0.13441 -0.13391 1.29470 D72 2.95333 0.00429 0.00000 -0.20370 -0.19687 2.75645 D73 -0.20239 0.00068 0.00000 -0.10796 -0.10879 -0.31119 D74 0.49433 -0.00211 0.00000 -0.08777 -0.08704 0.40729 D75 1.63976 -0.00558 0.00000 -0.06874 -0.07065 1.56911 D76 -2.87695 0.00432 0.00000 0.08380 0.08688 -2.79007 D77 -0.81377 0.00502 0.00000 0.06438 0.06442 -0.74935 D78 1.39232 0.00203 0.00000 0.12387 0.12460 1.51692 D79 -0.99781 0.00207 0.00000 0.03842 0.03885 -0.95896 D80 0.91075 0.00302 0.00000 0.10140 0.10109 1.01184 D81 2.87072 0.00314 0.00000 0.11617 0.11537 2.98608 D82 2.96938 0.00297 0.00000 0.06248 0.06311 3.03250 D83 -1.40524 0.00393 0.00000 0.12547 0.12536 -1.27989 D84 0.55472 0.00404 0.00000 0.14024 0.13963 0.69436 D85 0.95267 0.00340 0.00000 0.07672 0.07741 1.03008 D86 2.86123 0.00436 0.00000 0.13971 0.13965 3.00088 D87 -1.46199 0.00447 0.00000 0.15448 0.15393 -1.30806 D88 -0.72189 0.00453 0.00000 0.13242 0.12939 -0.59249 D89 -2.61687 0.00473 0.00000 0.10721 0.10407 -2.51280 D90 1.43690 0.00559 0.00000 0.13210 0.12946 1.56636 D91 -2.34072 0.00111 0.00000 0.13977 0.14116 -2.19956 D92 -0.32478 0.00186 0.00000 0.14141 0.14333 -0.18145 D93 1.73451 0.00225 0.00000 0.14818 0.14858 1.88309 D94 2.75400 -0.00384 0.00000 -0.12921 -0.12968 2.62432 D95 0.73096 -0.00471 0.00000 -0.13676 -0.13715 0.59381 D96 -1.24571 -0.00477 0.00000 -0.14543 -0.14455 -1.39026 Item Value Threshold Converged? Maximum Force 0.007611 0.000450 NO RMS Force 0.002725 0.000300 NO Maximum Displacement 0.342609 0.001800 NO RMS Displacement 0.067919 0.001200 NO Predicted change in Energy=-4.362052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642518 0.133535 1.420118 2 6 0 -0.799624 1.058529 0.293006 3 6 0 -1.124489 -1.502962 -0.147761 4 6 0 -0.741205 -1.231069 1.233440 5 1 0 -0.353894 0.553870 2.378171 6 1 0 -0.588809 -1.980858 1.984167 7 6 0 0.665159 0.589845 -1.209402 8 1 0 -0.029764 1.222613 -1.769533 9 6 0 0.757628 -0.716646 -0.559897 10 1 0 1.378979 -1.551575 -0.877695 11 1 0 -0.965237 -2.313081 -0.826836 12 1 0 -0.688064 2.100133 0.554103 13 6 0 -2.424962 -0.652441 -0.278386 14 1 0 -3.274425 -1.112107 -0.785864 15 1 0 -2.852561 -0.481335 0.745349 16 6 0 -1.859263 0.670459 -0.754160 17 1 0 -1.333097 0.327200 -1.703301 18 1 0 -2.504985 1.480474 -1.092324 19 6 0 2.444569 0.642050 0.227322 20 1 0 2.619403 1.376879 1.016220 21 8 0 1.819119 1.313067 -0.941211 22 8 0 1.439202 -0.279434 0.681734 23 1 0 3.330346 0.127108 -0.167309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466519 0.000000 3 C 2.317037 2.619360 0.000000 4 C 1.380845 2.475901 1.458954 0.000000 5 H 1.085288 2.191179 3.347343 2.155557 0.000000 6 H 2.188993 3.484586 2.249546 1.071914 2.575901 7 C 2.971972 2.149997 2.951231 3.355751 3.729671 8 H 3.425702 2.207641 3.355195 3.942658 4.213755 9 C 2.569762 2.510722 2.080988 2.393154 3.388500 10 H 3.493707 3.595761 2.608163 3.009118 4.246930 11 H 3.337495 3.556575 1.069016 2.337878 4.343410 12 H 2.149318 1.079609 3.696670 3.400181 2.414503 13 C 2.584528 2.428092 1.559384 2.335694 3.577961 14 H 3.653069 3.464139 2.276438 3.241750 4.616936 15 H 2.391165 2.605829 2.197180 2.293068 3.159287 16 C 2.548772 1.539477 2.373051 2.969245 3.477244 17 H 3.204708 2.191958 2.410957 3.376830 4.203407 18 H 3.405202 2.237283 3.420360 3.984039 4.186899 19 C 3.348351 3.271476 4.180901 3.830144 3.530626 20 H 3.514138 3.509150 4.864675 4.259374 3.372351 21 O 3.609270 2.906182 4.150230 4.213905 4.039389 22 O 2.247067 2.636967 2.959323 2.442163 2.605281 23 H 4.278272 4.258649 4.743740 4.514895 4.498358 6 7 8 9 10 6 H 0.000000 7 C 4.287171 0.000000 8 H 4.966390 1.094102 0.000000 9 C 3.143785 1.461960 2.417423 0.000000 10 H 3.499533 2.281502 3.236673 1.088200 0.000000 11 H 2.855488 3.351347 3.776893 2.363921 2.465324 12 H 4.325439 2.687403 2.569569 3.356377 4.433699 13 C 3.202390 3.458166 3.387672 3.195661 3.954438 14 H 3.954786 4.312348 4.116594 4.057696 4.675011 15 H 2.984596 4.164473 4.146837 3.846102 4.656782 16 C 4.017707 2.566408 2.164007 2.968150 3.929238 17 H 4.413447 2.075078 1.582666 2.601561 3.400996 18 H 5.011721 3.294957 2.579113 3.969315 4.931994 19 C 4.378074 2.287619 3.232152 2.304678 2.677413 20 H 4.743832 3.064619 3.847377 3.214530 3.701542 21 O 5.020548 1.388020 2.027971 2.322047 2.898954 22 O 2.950255 2.220627 3.228424 1.482344 2.013402 23 H 4.942889 2.898846 3.880411 2.735860 2.670293 11 12 13 14 15 11 H 0.000000 12 H 4.632523 0.000000 13 C 2.278007 3.359541 0.000000 14 H 2.603145 4.336272 1.091060 0.000000 15 H 3.064155 3.374255 1.122565 1.708933 0.000000 16 C 3.115457 2.264337 1.515401 2.276231 2.135836 17 H 2.806170 2.941977 2.045054 2.584965 2.993056 18 H 4.102727 2.529012 2.284344 2.721660 2.710451 19 C 4.633662 3.470761 5.063969 6.067166 5.439663 20 H 5.464641 3.417015 5.589255 6.646786 5.785216 21 O 4.573256 3.023475 4.723852 5.643562 5.281000 22 O 3.491823 3.194353 3.999091 5.006542 4.296981 23 H 4.984128 4.534411 5.808925 6.748427 6.279450 16 17 18 19 20 16 C 0.000000 17 H 1.138221 0.000000 18 H 1.089696 1.754040 0.000000 19 C 4.414417 4.254080 5.190617 0.000000 20 H 4.867415 4.911200 5.542206 1.092200 0.000000 21 O 3.738773 3.389570 4.329981 1.485572 2.115671 22 O 3.720747 3.707026 4.669172 1.437493 2.061099 23 H 5.250873 4.913961 6.061216 1.097953 1.862286 21 22 23 21 O 0.000000 22 O 2.305287 0.000000 23 H 2.071046 2.112482 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654459 -0.777181 1.195744 2 6 0 -0.465194 0.670093 1.053431 3 6 0 -1.490198 -0.652614 -0.961728 4 6 0 -1.132524 -1.534103 0.144433 5 1 0 -0.317443 -1.239359 2.118058 6 1 0 -1.251739 -2.599358 0.139988 7 6 0 0.892585 1.044288 -0.571038 8 1 0 0.447747 2.032999 -0.423967 9 6 0 0.561139 -0.307297 -1.019025 10 1 0 0.932521 -0.797711 -1.916660 11 1 0 -1.530114 -0.758131 -2.024775 12 1 0 -0.073172 1.155722 1.934361 13 6 0 -2.477300 0.331689 -0.262830 14 1 0 -3.389743 0.591675 -0.801596 15 1 0 -2.900655 -0.164605 0.650742 16 6 0 -1.523531 1.408463 0.213953 17 1 0 -1.060665 1.712830 -0.780361 18 1 0 -1.884008 2.347891 0.632245 19 6 0 2.516327 -0.370980 0.199468 20 1 0 2.846528 -0.476020 1.235245 21 8 0 2.187322 1.052259 -0.070848 22 8 0 1.260407 -1.054825 0.053155 23 1 0 3.237844 -0.659543 -0.576190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2222185 1.0715632 0.9390880 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.7672663827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011461 -0.000201 0.002651 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126941527225 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0034 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 0.004057810 0.001912042 0.008336228 2 6 0.000963270 -0.003628033 -0.014915918 3 6 0.030076949 0.017842745 0.013074298 4 6 -0.007680953 0.004142922 0.001496467 5 1 0.000409487 -0.000224347 -0.000116274 6 1 0.004379641 -0.000618674 -0.000797220 7 6 -0.021050287 0.019169431 0.042499242 8 1 0.017121356 -0.013288631 -0.017276597 9 6 -0.017504048 -0.011146614 -0.014370523 10 1 -0.015043553 -0.002343714 -0.008346376 11 1 -0.003116685 -0.008226856 0.008817212 12 1 0.002560869 0.001611169 -0.007134861 13 6 0.002191150 -0.002446062 0.000144664 14 1 0.006798463 0.000151833 -0.010836194 15 1 -0.005829195 -0.004444173 -0.002424744 16 6 0.006578454 -0.004114452 -0.005959765 17 1 -0.010785776 0.012898064 -0.005617438 18 1 -0.006849429 -0.001399796 0.009458401 19 6 -0.002362309 0.001044816 -0.003287147 20 1 -0.001664683 0.000643811 -0.000709350 21 8 0.001632452 0.000699248 0.012074806 22 8 0.014715150 -0.008322481 -0.006016909 23 1 0.000401867 0.000087752 0.001907999 ------------------------------------------------------------------- Cartesian Forces: Max 0.042499242 RMS 0.010519860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012625524 RMS 0.003026116 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00254 0.00422 0.00685 0.00775 0.00898 Eigenvalues --- 0.01132 0.01232 0.01459 0.01529 0.01692 Eigenvalues --- 0.01811 0.01978 0.02282 0.02513 0.02727 Eigenvalues --- 0.02734 0.03323 0.03641 0.03907 0.04032 Eigenvalues --- 0.04244 0.04521 0.04751 0.05171 0.05715 Eigenvalues --- 0.05954 0.06406 0.06519 0.07139 0.07442 Eigenvalues --- 0.08224 0.08485 0.08880 0.09739 0.09878 Eigenvalues --- 0.10213 0.11319 0.18302 0.19433 0.20705 Eigenvalues --- 0.20848 0.22598 0.23488 0.24305 0.25106 Eigenvalues --- 0.25139 0.25989 0.26414 0.26714 0.27228 Eigenvalues --- 0.27625 0.28920 0.29895 0.30374 0.31729 Eigenvalues --- 0.32954 0.34212 0.40987 0.53204 0.54102 Eigenvalues --- 0.603871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D65 D66 D60 D67 D72 1 0.35046 0.30653 -0.29246 0.29098 -0.19567 D46 D47 D44 D45 D56 1 -0.19168 -0.18737 -0.18380 -0.17949 0.16809 RFO step: Lambda0=2.537394956D-02 Lambda=-1.82445900D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.05194999 RMS(Int)= 0.00741124 Iteration 2 RMS(Cart)= 0.00580030 RMS(Int)= 0.00271206 Iteration 3 RMS(Cart)= 0.00005007 RMS(Int)= 0.00271141 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00271141 Iteration 1 RMS(Cart)= 0.00090165 RMS(Int)= 0.00054540 Iteration 2 RMS(Cart)= 0.00035847 RMS(Int)= 0.00060651 Iteration 3 RMS(Cart)= 0.00015496 RMS(Int)= 0.00066844 Iteration 4 RMS(Cart)= 0.00007345 RMS(Int)= 0.00070437 Iteration 5 RMS(Cart)= 0.00003745 RMS(Int)= 0.00072401 Iteration 6 RMS(Cart)= 0.00001996 RMS(Int)= 0.00073472 Iteration 7 RMS(Cart)= 0.00001089 RMS(Int)= 0.00074057 Iteration 8 RMS(Cart)= 0.00000601 RMS(Int)= 0.00074380 Iteration 9 RMS(Cart)= 0.00000333 RMS(Int)= 0.00074558 Iteration 10 RMS(Cart)= 0.00000185 RMS(Int)= 0.00074656 Iteration 11 RMS(Cart)= 0.00000103 RMS(Int)= 0.00074711 Iteration 12 RMS(Cart)= 0.00000057 RMS(Int)= 0.00074742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77132 0.00522 0.00000 0.00319 0.00309 2.77441 R2 2.60942 -0.00029 0.00000 0.00977 0.01214 2.62156 R3 2.05090 -0.00008 0.00000 -0.00233 -0.00232 2.04857 R4 4.06290 -0.01135 0.00000 0.00000 0.00000 4.06291 R5 4.17184 -0.00492 0.00000 -0.15468 -0.14024 4.03159 R6 2.04017 0.00009 0.00000 0.00016 0.00016 2.04032 R7 2.90919 0.00199 0.00000 -0.00666 -0.00867 2.90052 R8 2.75702 0.00072 0.00000 -0.00125 0.00067 2.75770 R9 3.93250 -0.01263 0.00000 0.00000 0.00000 3.93250 R10 4.92871 -0.00903 0.00000 -0.08018 -0.07778 4.85094 R11 2.02015 0.00017 0.00000 -0.00291 -0.00291 2.01724 R12 2.94681 -0.00028 0.00000 -0.00092 -0.00012 2.94669 R13 2.02562 0.00050 0.00000 0.00078 0.00078 2.02640 R14 2.06755 -0.00027 0.00000 -0.02056 -0.01955 2.04800 R15 2.76270 0.00295 0.00000 -0.02044 -0.02266 2.74005 R16 2.62298 0.00353 0.00000 0.02756 0.02806 2.65104 R17 2.99081 0.00186 0.00000 -0.03235 -0.02909 2.96171 R18 2.05640 -0.00114 0.00000 -0.01205 -0.01259 2.04381 R19 2.80122 0.00016 0.00000 0.00489 0.00600 2.80723 R20 2.06181 -0.00032 0.00000 0.00357 0.00357 2.06538 R21 2.12134 -0.00067 0.00000 -0.00334 -0.00334 2.11800 R22 2.86369 0.00155 0.00000 0.01206 0.01245 2.87614 R23 2.15093 -0.00125 0.00000 -0.00782 -0.00805 2.14288 R24 2.05923 0.00008 0.00000 0.00364 0.00364 2.06287 R25 2.06396 -0.00035 0.00000 0.00321 0.00321 2.06717 R26 2.80732 -0.00404 0.00000 -0.02198 -0.02189 2.78543 R27 2.71647 -0.00272 0.00000 -0.01040 -0.01123 2.70524 R28 2.07483 -0.00040 0.00000 -0.00141 -0.00141 2.07342 A1 2.10803 -0.00020 0.00000 -0.00101 -0.00303 2.10500 A2 2.05179 0.00023 0.00000 0.00313 0.00421 2.05600 A3 2.11893 -0.00002 0.00000 -0.00164 -0.00080 2.11813 A4 1.90348 -0.00141 0.00000 0.01596 0.01452 1.91801 A5 2.38557 0.00014 0.00000 0.03259 0.02752 2.41309 A6 1.99500 -0.00002 0.00000 0.01008 0.01069 2.00569 A7 2.02364 0.00093 0.00000 -0.00169 -0.00122 2.02242 A8 1.88485 -0.00003 0.00000 -0.03544 -0.03546 1.84939 A9 1.50942 0.00035 0.00000 -0.00463 -0.00538 1.50405 A10 1.68928 -0.00173 0.00000 -0.06074 -0.05689 1.63239 A11 1.18453 0.00098 0.00000 0.01627 0.01472 1.19925 A12 2.07012 -0.00013 0.00000 0.00717 0.00719 2.07731 A13 1.44997 0.00045 0.00000 -0.01428 -0.01225 1.43772 A14 1.58706 0.00279 0.00000 -0.03365 -0.03240 1.55466 A15 2.35107 -0.00138 0.00000 0.02135 0.02246 2.37352 A16 1.76884 0.00107 0.00000 -0.01479 -0.01560 1.75324 A17 1.59661 0.00121 0.00000 0.01073 0.00925 1.60585 A18 2.13127 -0.00154 0.00000 -0.01534 -0.01506 2.11621 A19 1.22930 -0.00051 0.00000 0.01723 0.01827 1.24758 A20 2.47707 -0.00320 0.00000 0.01635 0.01435 2.49142 A21 2.07642 -0.00014 0.00000 0.00286 0.00225 2.07867 A22 1.90809 0.00047 0.00000 0.00328 0.00344 1.91153 A23 2.19742 -0.00020 0.00000 -0.00551 -0.00634 2.19108 A24 2.17734 -0.00025 0.00000 0.00085 0.00012 2.17746 A25 1.49818 0.00255 0.00000 -0.01793 -0.01549 1.48269 A26 1.89421 -0.00288 0.00000 -0.00248 -0.00138 1.89283 A27 2.47262 0.00214 0.00000 0.09872 0.07942 2.55204 A28 1.90247 -0.00131 0.00000 -0.09300 -0.08772 1.81475 A29 1.90415 -0.00049 0.00000 -0.02131 -0.02125 1.88289 A30 1.19359 0.00138 0.00000 0.05210 0.04738 1.24097 A31 1.74611 -0.00226 0.00000 0.03927 0.03890 1.78501 A32 1.94814 0.00200 0.00000 -0.03163 -0.03581 1.91234 A33 1.94058 0.00043 0.00000 0.06162 0.06175 2.00233 A34 2.20438 -0.00397 0.00000 0.04404 0.04576 2.25014 A35 1.70886 -0.00124 0.00000 0.00690 0.00590 1.71477 A36 1.78071 0.00053 0.00000 -0.01356 -0.01179 1.76893 A37 2.04707 -0.00199 0.00000 -0.03448 -0.03545 2.01162 A38 1.90119 -0.00061 0.00000 0.01302 0.01524 1.91642 A39 1.76310 0.00325 0.00000 0.03912 0.03746 1.80056 A40 1.76382 0.00140 0.00000 0.01495 0.01472 1.77854 A41 2.10877 -0.00180 0.00000 -0.02269 -0.02144 2.08733 A42 1.87072 -0.00033 0.00000 -0.00724 -0.00769 1.86303 A43 1.83739 -0.00184 0.00000 -0.01135 -0.01175 1.82564 A44 1.90186 0.00005 0.00000 0.02209 0.02095 1.92281 A45 2.01704 0.00100 0.00000 -0.01175 -0.01334 2.00370 A46 1.74275 0.00107 0.00000 0.02725 0.02647 1.76922 A47 2.12367 -0.00024 0.00000 -0.03289 -0.03319 2.09049 A48 1.81247 0.00015 0.00000 0.02128 0.02316 1.83563 A49 1.81827 -0.00071 0.00000 -0.02653 -0.02408 1.79419 A50 1.90885 -0.00041 0.00000 -0.00304 -0.00234 1.90652 A51 1.89116 0.00017 0.00000 -0.00510 -0.00400 1.88716 A52 2.03310 0.00014 0.00000 -0.00146 -0.00150 2.03160 A53 1.81702 0.00033 0.00000 -0.00112 -0.00256 1.81446 A54 1.84292 0.00059 0.00000 0.01354 0.01349 1.85641 A55 1.95758 -0.00078 0.00000 -0.00234 -0.00286 1.95472 A56 1.84072 0.00138 0.00000 0.01537 0.01468 1.85539 A57 1.81921 0.00398 0.00000 0.01576 0.01612 1.83532 D1 -1.01514 -0.00007 0.00000 0.05021 0.05147 -0.96366 D2 -0.82421 -0.00250 0.00000 0.01696 0.01988 -0.80433 D3 -3.12656 0.00102 0.00000 0.07733 0.07935 -3.04722 D4 0.65176 -0.00002 0.00000 0.05241 0.05221 0.70398 D5 2.02683 0.00000 0.00000 0.05541 0.05571 2.08254 D6 2.21776 -0.00243 0.00000 0.02215 0.02412 2.24188 D7 -0.08459 0.00108 0.00000 0.08253 0.08358 -0.00101 D8 -2.58945 0.00004 0.00000 0.05760 0.05645 -2.53300 D9 -0.08830 0.00020 0.00000 -0.00754 -0.00727 -0.09557 D10 3.08022 -0.00050 0.00000 0.04758 0.04748 3.12770 D11 -3.12641 0.00012 0.00000 -0.01321 -0.01193 -3.13834 D12 0.04212 -0.00059 0.00000 0.04191 0.04281 0.08493 D13 0.34164 0.00387 0.00000 -0.08787 -0.08662 0.25502 D14 -1.55661 0.00366 0.00000 -0.05938 -0.05912 -1.61574 D15 2.51906 0.00293 0.00000 -0.08818 -0.08731 2.43174 D16 0.62081 0.00272 0.00000 -0.05970 -0.05982 0.56099 D17 -1.68760 0.00290 0.00000 -0.08605 -0.08486 -1.77246 D18 2.69734 0.00269 0.00000 -0.05757 -0.05737 2.63997 D19 1.51933 0.00394 0.00000 0.06086 0.06274 1.58208 D20 -2.37408 0.00117 0.00000 0.02120 0.02361 -2.35048 D21 -0.31155 0.00164 0.00000 0.05177 0.05272 -0.25883 D22 -0.02413 -0.00146 0.00000 -0.07153 -0.07014 -0.09427 D23 -1.88020 -0.00188 0.00000 -0.10573 -0.10290 -1.98310 D24 2.37103 -0.00272 0.00000 -0.14105 -0.13891 2.23213 D25 1.88718 -0.00276 0.00000 -0.05617 -0.05670 1.83048 D26 0.03111 -0.00318 0.00000 -0.09038 -0.08946 -0.05835 D27 -2.00084 -0.00402 0.00000 -0.12570 -0.12547 -2.12631 D28 2.28843 -0.00112 0.00000 -0.03027 -0.03504 2.25339 D29 0.43236 -0.00153 0.00000 -0.06447 -0.06779 0.36457 D30 -1.59959 -0.00238 0.00000 -0.09979 -0.10381 -1.70339 D31 -2.50050 -0.00262 0.00000 -0.09847 -0.09959 -2.60009 D32 1.92661 -0.00303 0.00000 -0.13268 -0.13234 1.79427 D33 -0.10534 -0.00388 0.00000 -0.16800 -0.16835 -0.27369 D34 1.16314 0.00003 0.00000 -0.00975 -0.00890 1.15424 D35 -2.00501 0.00073 0.00000 -0.06421 -0.06324 -2.06824 D36 1.55201 -0.00052 0.00000 0.00868 0.00820 1.56020 D37 -1.61614 0.00018 0.00000 -0.04578 -0.04615 -1.66228 D38 2.65024 0.00247 0.00000 -0.01320 -0.01300 2.63724 D39 -0.51791 0.00317 0.00000 -0.06766 -0.06734 -0.58525 D40 -0.95661 0.00155 0.00000 0.00791 0.00774 -0.94887 D41 2.15842 0.00225 0.00000 -0.04655 -0.04660 2.11183 D42 -1.91921 0.00434 0.00000 -0.07702 -0.07227 -1.99148 D43 -0.03070 0.00416 0.00000 -0.05218 -0.05229 -0.08298 D44 2.00971 0.00595 0.00000 -0.09825 -0.09465 1.91506 D45 -2.38496 0.00576 0.00000 -0.07341 -0.07467 -2.45963 D46 -0.18996 0.00592 0.00000 -0.10294 -0.09744 -0.28740 D47 1.69856 0.00573 0.00000 -0.07810 -0.07746 1.62110 D48 -2.38427 -0.00180 0.00000 -0.03520 -0.03529 -2.41956 D49 -0.39637 -0.00165 0.00000 -0.02760 -0.02745 -0.42382 D50 1.56962 -0.00077 0.00000 -0.01335 -0.01256 1.55706 D51 2.34731 -0.00271 0.00000 -0.00601 -0.00861 2.33871 D52 -1.94797 -0.00256 0.00000 0.00159 -0.00077 -1.94874 D53 0.01802 -0.00168 0.00000 0.01584 0.01412 0.03214 D54 2.04114 -0.00623 0.00000 0.03380 0.03448 2.07562 D55 -2.25414 -0.00608 0.00000 0.04140 0.04232 -2.21182 D56 -0.28815 -0.00520 0.00000 0.05565 0.05721 -0.23094 D57 0.38425 -0.00302 0.00000 -0.01110 -0.01117 0.37308 D58 2.37215 -0.00287 0.00000 -0.00350 -0.00333 2.36882 D59 -1.94505 -0.00199 0.00000 0.01076 0.01156 -1.93349 D60 0.07551 0.00540 0.00000 -0.27894 -0.28703 -0.21152 D61 -2.95327 0.00084 0.00000 -0.05040 -0.05530 -3.00857 D62 0.80076 -0.00207 0.00000 0.08218 0.07810 0.87885 D63 3.10669 -0.00054 0.00000 0.01288 0.00813 3.11481 D64 -1.23409 -0.00262 0.00000 0.02005 0.01846 -1.21563 D65 -0.33984 -0.00879 0.00000 0.30412 0.30982 -0.03002 D66 1.96609 -0.00727 0.00000 0.23483 0.23985 2.20594 D67 -2.37469 -0.00935 0.00000 0.24199 0.25019 -2.12450 D68 2.68887 -0.00427 0.00000 0.07265 0.07110 2.75997 D69 -1.28839 -0.00274 0.00000 0.00336 0.00112 -1.28726 D70 0.65402 -0.00482 0.00000 0.01052 0.01146 0.66548 D71 1.29470 0.00320 0.00000 -0.07488 -0.07392 1.22078 D72 2.75645 0.00475 0.00000 -0.18627 -0.17369 2.58276 D73 -0.31119 0.00156 0.00000 -0.04662 -0.04901 -0.36019 D74 0.40729 -0.00156 0.00000 -0.06881 -0.06989 0.33739 D75 1.56911 -0.00383 0.00000 0.00838 0.00000 1.56911 D76 -2.79007 0.00205 0.00000 0.02559 0.02968 -2.76040 D77 -0.74935 0.00383 0.00000 0.01510 0.01463 -0.73472 D78 1.51692 -0.00077 0.00000 0.06067 0.06233 1.57925 D79 -0.95896 0.00178 0.00000 0.04062 0.03876 -0.92020 D80 1.01184 0.00167 0.00000 0.07111 0.06758 1.07942 D81 2.98608 0.00255 0.00000 0.10333 0.10049 3.08657 D82 3.03250 0.00284 0.00000 0.06902 0.06936 3.10185 D83 -1.27989 0.00273 0.00000 0.09951 0.09818 -1.18171 D84 0.69436 0.00361 0.00000 0.13173 0.13109 0.82544 D85 1.03008 0.00237 0.00000 0.06908 0.06910 1.09918 D86 3.00088 0.00226 0.00000 0.09956 0.09793 3.09881 D87 -1.30806 0.00313 0.00000 0.13179 0.13083 -1.17723 D88 -0.59249 0.00330 0.00000 0.11179 0.11027 -0.48222 D89 -2.51280 0.00485 0.00000 0.10575 0.10456 -2.40823 D90 1.56636 0.00459 0.00000 0.12181 0.11983 1.68619 D91 -2.19956 0.00118 0.00000 0.06740 0.06827 -2.13129 D92 -0.18145 0.00135 0.00000 0.05960 0.06134 -0.12011 D93 1.88309 0.00088 0.00000 0.06236 0.06285 1.94594 D94 2.62432 -0.00267 0.00000 -0.05783 -0.05815 2.56617 D95 0.59381 -0.00243 0.00000 -0.05153 -0.05247 0.54135 D96 -1.39026 -0.00295 0.00000 -0.06571 -0.06554 -1.45579 Item Value Threshold Converged? Maximum Force 0.007607 0.000450 NO RMS Force 0.002607 0.000300 NO Maximum Displacement 0.243509 0.001800 NO RMS Displacement 0.055406 0.001200 NO Predicted change in Energy= 6.724223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645834 0.105578 1.422865 2 6 0 -0.765311 1.034742 0.292439 3 6 0 -1.124059 -1.528803 -0.160571 4 6 0 -0.759151 -1.263139 1.227180 5 1 0 -0.378055 0.517027 2.389398 6 1 0 -0.673453 -2.011155 1.990732 7 6 0 0.647917 0.508197 -1.239888 8 1 0 -0.026570 1.220637 -1.700352 9 6 0 0.769609 -0.743665 -0.518467 10 1 0 1.371233 -1.610033 -0.757593 11 1 0 -0.967752 -2.322466 -0.857113 12 1 0 -0.571864 2.069634 0.531837 13 6 0 -2.403306 -0.646696 -0.290566 14 1 0 -3.229691 -1.102049 -0.842185 15 1 0 -2.859815 -0.488478 0.720746 16 6 0 -1.852076 0.699461 -0.738291 17 1 0 -1.378029 0.427603 -1.731892 18 1 0 -2.537922 1.518332 -0.963465 19 6 0 2.442703 0.693756 0.190543 20 1 0 2.560498 1.494673 0.926255 21 8 0 1.824662 1.242514 -1.029917 22 8 0 1.466440 -0.227674 0.687746 23 1 0 3.361333 0.186257 -0.129491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468156 0.000000 3 C 2.325332 2.627866 0.000000 4 C 1.387271 2.480733 1.459310 0.000000 5 H 1.084058 2.194364 3.353250 2.159856 0.000000 6 H 2.191757 3.488571 2.250292 1.072327 2.576412 7 C 2.987666 2.149998 2.907609 3.347222 3.771527 8 H 3.373623 2.133427 3.336888 3.908486 4.164693 9 C 2.548228 2.485212 2.080987 2.377866 3.370780 10 H 3.430202 3.558401 2.567005 2.932268 4.181859 11 H 3.346241 3.554335 1.067475 2.347331 4.353194 12 H 2.157989 1.079692 3.705819 3.409685 2.428721 13 C 2.567191 2.418710 1.559322 2.320948 3.555011 14 H 3.642133 3.453465 2.253975 3.226731 4.603951 15 H 2.397413 2.624995 2.207226 2.295510 3.155087 16 C 2.545253 1.534887 2.414318 2.984855 3.462436 17 H 3.254582 2.200445 2.522118 3.463774 4.241814 18 H 3.357147 2.225602 3.453792 3.962263 4.112095 19 C 3.376927 3.227694 4.217208 3.893061 3.580904 20 H 3.529416 3.416762 4.888615 4.326217 3.425153 21 O 3.662256 2.915434 4.138951 4.248397 4.131587 22 O 2.261230 2.594354 3.020474 2.513251 2.617702 23 H 4.298105 4.234045 4.802201 4.573805 4.520756 6 7 8 9 10 6 H 0.000000 7 C 4.304656 0.000000 8 H 4.948438 1.083757 0.000000 9 C 3.159912 1.449972 2.426775 0.000000 10 H 3.448904 2.289693 3.294744 1.081538 0.000000 11 H 2.879887 3.281700 3.761709 2.371859 2.447104 12 H 4.334920 2.657999 2.449655 3.288972 4.356398 13 C 3.171508 3.397787 3.335162 3.182568 3.923427 14 H 3.922531 4.217452 4.048617 4.028354 4.629655 15 H 2.951540 4.140246 4.100008 3.843630 4.620080 16 C 4.022955 2.556980 2.128299 3.000695 3.965332 17 H 4.505764 2.086390 1.567271 2.730682 3.558042 18 H 4.965965 3.353558 2.634106 4.031677 5.011042 19 C 4.501962 2.302569 3.154425 2.316921 2.711910 20 H 4.886961 3.053405 3.696902 3.210088 3.726781 21 O 5.094239 1.402868 1.969015 2.306432 2.901169 22 O 3.075341 2.219744 3.166970 1.485520 2.002245 23 H 5.059987 2.949449 3.874975 2.780843 2.753483 11 12 13 14 15 11 H 0.000000 12 H 4.623467 0.000000 13 C 2.278156 3.377718 0.000000 14 H 2.570215 4.360224 1.092951 0.000000 15 H 3.071327 3.437200 1.120797 1.719311 0.000000 16 C 3.150903 2.264850 1.521989 2.270254 2.134368 17 H 2.914867 2.910436 2.069477 2.561263 3.008377 18 H 4.150719 2.530858 2.271181 2.712868 2.639597 19 C 4.671872 3.331236 5.050950 6.038833 5.458525 20 H 5.495407 3.209024 5.541252 6.587612 5.775372 21 O 4.531724 2.977673 4.689507 5.574828 5.292021 22 O 3.563711 3.075161 4.013429 5.015862 4.334235 23 H 5.056095 4.410725 5.826733 6.753463 6.315129 16 17 18 19 20 16 C 0.000000 17 H 1.133962 0.000000 18 H 1.091621 1.767914 0.000000 19 C 4.394076 4.285393 5.178637 0.000000 20 H 4.782666 4.869947 5.437415 1.093899 0.000000 21 O 3.728050 3.378473 4.371799 1.473986 2.105149 22 O 3.729037 3.791444 4.670112 1.431550 2.054344 23 H 5.273865 5.008741 6.105009 1.097205 1.862227 21 22 23 21 O 0.000000 22 O 2.289136 0.000000 23 H 2.070701 2.104717 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683653 -0.803072 1.179688 2 6 0 -0.438857 0.638856 1.051621 3 6 0 -1.502269 -0.628971 -0.989812 4 6 0 -1.180369 -1.532970 0.109621 5 1 0 -0.379735 -1.287667 2.100548 6 1 0 -1.376448 -2.587216 0.111670 7 6 0 0.867087 1.014059 -0.614579 8 1 0 0.469063 1.982452 -0.334720 9 6 0 0.559944 -0.350183 -0.997885 10 1 0 0.895627 -0.904726 -1.863636 11 1 0 -1.535089 -0.696287 -2.054657 12 1 0 0.032520 1.098020 1.907604 13 6 0 -2.451167 0.372944 -0.263695 14 1 0 -3.331271 0.679133 -0.834839 15 1 0 -2.915224 -0.122101 0.628363 16 6 0 -1.495702 1.430871 0.269528 17 1 0 -1.049761 1.834267 -0.691866 18 1 0 -1.890812 2.305218 0.790146 19 6 0 2.524319 -0.342775 0.230648 20 1 0 2.817458 -0.369401 1.284202 21 8 0 2.188791 1.042435 -0.145185 22 8 0 1.285437 -1.047146 0.095126 23 1 0 3.273834 -0.686553 -0.493163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2184068 1.0685368 0.9388710 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.7157830557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001964 -0.000427 0.004195 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134016120920 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0036 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 0.002541564 -0.002737549 0.006282109 2 6 -0.000589594 -0.003676193 -0.008852643 3 6 0.029886518 0.026157749 0.016340648 4 6 -0.008357580 0.009671010 0.002698456 5 1 0.000917865 -0.000166902 -0.000245384 6 1 0.006106718 -0.000816518 -0.001032037 7 6 -0.002672951 0.024466903 0.045700309 8 1 0.008806108 -0.014050415 -0.026106050 9 6 -0.020097449 -0.014268616 -0.016856703 10 1 -0.012144761 -0.004170774 -0.010257166 11 1 -0.003116014 -0.008596260 0.009158058 12 1 0.001474249 0.001382533 -0.005678420 13 6 0.001369072 -0.003231917 -0.006481404 14 1 0.005635657 0.001246980 -0.009300012 15 1 -0.004994802 -0.005153079 -0.002270248 16 6 0.000936403 -0.007588365 -0.002566554 17 1 -0.010629589 0.011754928 -0.003071420 18 1 -0.005027824 -0.002056461 0.007370728 19 6 -0.000331061 0.001675519 -0.003369584 20 1 -0.000960764 0.000237180 -0.000470450 21 8 0.001067586 0.002863942 0.009085162 22 8 0.009616492 -0.013097490 -0.001295508 23 1 0.000564156 0.000153794 0.001218113 ------------------------------------------------------------------- Cartesian Forces: Max 0.045700309 RMS 0.010922784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013564373 RMS 0.002919282 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00400 0.00702 0.00767 0.00903 Eigenvalues --- 0.01076 0.01224 0.01448 0.01539 0.01658 Eigenvalues --- 0.01820 0.01975 0.02282 0.02503 0.02692 Eigenvalues --- 0.02761 0.02994 0.03485 0.03907 0.04003 Eigenvalues --- 0.04202 0.04514 0.04728 0.05160 0.05715 Eigenvalues --- 0.05938 0.06369 0.06552 0.07148 0.07481 Eigenvalues --- 0.08270 0.08479 0.08879 0.09498 0.09780 Eigenvalues --- 0.10187 0.11263 0.18579 0.19514 0.20715 Eigenvalues --- 0.20887 0.22648 0.23563 0.24329 0.25106 Eigenvalues --- 0.25142 0.25989 0.26447 0.26727 0.27293 Eigenvalues --- 0.27628 0.28968 0.30083 0.30426 0.31843 Eigenvalues --- 0.32875 0.34273 0.40952 0.52996 0.54019 Eigenvalues --- 0.601871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D65 D66 D60 D67 D72 1 0.37247 0.36570 -0.35574 0.33912 -0.17487 D56 D47 D55 R5 D54 1 0.15788 -0.15106 0.14766 -0.14713 0.14665 RFO step: Lambda0=2.307475417D-02 Lambda=-2.01134520D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.03627160 RMS(Int)= 0.00516809 Iteration 2 RMS(Cart)= 0.00303008 RMS(Int)= 0.00147621 Iteration 3 RMS(Cart)= 0.00001765 RMS(Int)= 0.00147610 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00147610 Iteration 1 RMS(Cart)= 0.00025245 RMS(Int)= 0.00014410 Iteration 2 RMS(Cart)= 0.00009362 RMS(Int)= 0.00016001 Iteration 3 RMS(Cart)= 0.00003691 RMS(Int)= 0.00017443 Iteration 4 RMS(Cart)= 0.00001591 RMS(Int)= 0.00018192 Iteration 5 RMS(Cart)= 0.00000754 RMS(Int)= 0.00018565 Iteration 6 RMS(Cart)= 0.00000383 RMS(Int)= 0.00018753 Iteration 7 RMS(Cart)= 0.00000203 RMS(Int)= 0.00018851 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00018902 Iteration 9 RMS(Cart)= 0.00000060 RMS(Int)= 0.00018929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77441 0.00323 0.00000 0.00655 0.00640 2.78082 R2 2.62156 -0.00592 0.00000 -0.01464 -0.01433 2.60723 R3 2.04857 -0.00006 0.00000 -0.00066 -0.00066 2.04791 R4 4.06291 -0.00711 0.00000 0.00000 0.00000 4.06291 R5 4.03159 -0.00212 0.00000 -0.17509 -0.17292 3.85867 R6 2.04032 0.00033 0.00000 0.00045 0.00045 2.04077 R7 2.90052 0.00412 0.00000 0.01064 0.01115 2.91166 R8 2.75770 0.00112 0.00000 0.00445 0.00470 2.76240 R9 3.93250 -0.01356 0.00000 0.00000 0.00000 3.93250 R10 4.85094 -0.00709 0.00000 0.01182 0.01278 4.86371 R11 2.01724 -0.00004 0.00000 0.00090 0.00090 2.01813 R12 2.94669 -0.00130 0.00000 -0.01649 -0.01642 2.93027 R13 2.02640 0.00032 0.00000 0.00082 0.00082 2.02723 R14 2.04800 0.00440 0.00000 0.00787 0.00790 2.05591 R15 2.74005 0.00388 0.00000 -0.01086 -0.01167 2.72838 R16 2.65104 0.00296 0.00000 0.02193 0.02239 2.67342 R17 2.96171 0.00392 0.00000 0.14375 0.14619 3.10791 R18 2.04381 -0.00071 0.00000 -0.01956 -0.02000 2.02381 R19 2.80723 -0.00074 0.00000 0.00199 0.00216 2.80939 R20 2.06538 -0.00009 0.00000 0.00375 0.00375 2.06912 R21 2.11800 -0.00074 0.00000 -0.00257 -0.00257 2.11543 R22 2.87614 -0.00237 0.00000 0.00248 0.00372 2.87986 R23 2.14288 -0.00048 0.00000 -0.00948 -0.00913 2.13375 R24 2.06287 0.00010 0.00000 0.00210 0.00210 2.06497 R25 2.06717 -0.00025 0.00000 0.00009 0.00009 2.06726 R26 2.78543 -0.00102 0.00000 -0.01288 -0.01295 2.77248 R27 2.70524 0.00172 0.00000 0.00269 0.00211 2.70735 R28 2.07342 0.00005 0.00000 -0.00006 -0.00006 2.07336 A1 2.10500 -0.00005 0.00000 -0.01092 -0.01151 2.09350 A2 2.05600 0.00002 0.00000 -0.00045 -0.00014 2.05585 A3 2.11813 0.00003 0.00000 0.01007 0.01024 2.12837 A4 1.91801 -0.00189 0.00000 0.00975 0.00995 1.92796 A5 2.41309 0.00016 0.00000 0.03340 0.03014 2.44323 A6 2.00569 -0.00022 0.00000 0.00264 0.00298 2.00867 A7 2.02242 0.00067 0.00000 -0.01129 -0.01197 2.01045 A8 1.84939 -0.00011 0.00000 -0.03619 -0.03549 1.81389 A9 1.50405 0.00142 0.00000 0.04302 0.04172 1.54577 A10 1.63239 -0.00131 0.00000 -0.06607 -0.06428 1.56811 A11 1.19925 0.00092 0.00000 0.06238 0.06196 1.26121 A12 2.07731 0.00002 0.00000 -0.00030 0.00009 2.07741 A13 1.43772 -0.00025 0.00000 -0.01006 -0.00926 1.42846 A14 1.55466 0.00230 0.00000 -0.02559 -0.02465 1.53001 A15 2.37352 -0.00160 0.00000 -0.00195 -0.00194 2.37158 A16 1.75324 0.00165 0.00000 0.00296 0.00255 1.75580 A17 1.60585 0.00031 0.00000 -0.02118 -0.02183 1.58402 A18 2.11621 0.00157 0.00000 0.03421 0.03402 2.15023 A19 1.24758 -0.00158 0.00000 -0.00609 -0.00626 1.24132 A20 2.49142 -0.00019 0.00000 0.03623 0.03536 2.52678 A21 2.07867 -0.00083 0.00000 0.00150 0.00193 2.08060 A22 1.91153 0.00047 0.00000 -0.00783 -0.00809 1.90344 A23 2.19108 -0.00041 0.00000 0.00365 0.00351 2.19459 A24 2.17746 -0.00001 0.00000 0.00212 0.00216 2.17962 A25 1.48269 0.00169 0.00000 0.00183 0.00308 1.48577 A26 1.89283 -0.00217 0.00000 -0.00103 -0.00185 1.89098 A27 2.55204 0.00022 0.00000 0.02683 0.01386 2.56590 A28 1.81475 0.00063 0.00000 -0.04999 -0.04853 1.76622 A29 1.88289 0.00004 0.00000 -0.01838 -0.01948 1.86342 A30 1.24097 0.00100 0.00000 0.03201 0.02771 1.26868 A31 1.78501 -0.00088 0.00000 0.04409 0.04254 1.82755 A32 1.91234 0.00133 0.00000 -0.02577 -0.02758 1.88475 A33 2.00233 -0.00168 0.00000 0.01041 0.01021 2.01253 A34 2.25014 -0.00488 0.00000 0.01471 0.01559 2.26573 A35 1.71477 0.00082 0.00000 0.01601 0.01668 1.73144 A36 1.76893 0.00010 0.00000 -0.02863 -0.02871 1.74022 A37 2.01162 -0.00070 0.00000 -0.01322 -0.01397 1.99766 A38 1.91642 -0.00117 0.00000 0.00576 0.00606 1.92248 A39 1.80056 0.00205 0.00000 0.01074 0.01141 1.81197 A40 1.77854 0.00101 0.00000 0.00786 0.00805 1.78659 A41 2.08733 -0.00127 0.00000 -0.01002 -0.00995 2.07738 A42 1.86303 -0.00009 0.00000 0.00050 -0.00007 1.86296 A43 1.82564 -0.00169 0.00000 -0.00702 -0.00900 1.81664 A44 1.92281 -0.00038 0.00000 0.00904 0.00834 1.93115 A45 2.00370 0.00115 0.00000 -0.01309 -0.01259 1.99111 A46 1.76922 0.00140 0.00000 0.03317 0.03554 1.80476 A47 2.09049 -0.00038 0.00000 -0.03331 -0.03411 2.05638 A48 1.83563 -0.00004 0.00000 0.02022 0.01943 1.85506 A49 1.79419 -0.00041 0.00000 -0.04750 -0.04839 1.74580 A50 1.90652 -0.00011 0.00000 0.00449 0.00475 1.91127 A51 1.88716 -0.00024 0.00000 -0.00236 -0.00199 1.88517 A52 2.03160 -0.00003 0.00000 -0.00108 -0.00111 2.03049 A53 1.81446 0.00151 0.00000 0.00023 -0.00031 1.81415 A54 1.85641 -0.00026 0.00000 0.00310 0.00309 1.85950 A55 1.95472 -0.00066 0.00000 -0.00383 -0.00398 1.95074 A56 1.85539 -0.00006 0.00000 0.01261 0.01322 1.86861 A57 1.83532 0.00112 0.00000 0.00072 0.00046 1.83578 D1 -0.96366 -0.00097 0.00000 0.03615 0.03770 -0.92597 D2 -0.80433 -0.00222 0.00000 -0.01120 -0.01176 -0.81609 D3 -3.04722 0.00071 0.00000 0.07401 0.07425 -2.97296 D4 0.70398 0.00001 0.00000 0.08759 0.08738 0.79136 D5 2.08254 -0.00090 0.00000 0.02153 0.02309 2.10564 D6 2.24188 -0.00215 0.00000 -0.02582 -0.02637 2.21551 D7 -0.00101 0.00078 0.00000 0.05938 0.05965 0.05864 D8 -2.53300 0.00008 0.00000 0.07296 0.07278 -2.46022 D9 -0.09557 0.00020 0.00000 -0.04325 -0.04284 -0.13841 D10 3.12770 -0.00049 0.00000 -0.01624 -0.01571 3.11199 D11 -3.13834 0.00013 0.00000 -0.02746 -0.02697 3.11787 D12 0.08493 -0.00056 0.00000 -0.00045 0.00015 0.08508 D13 0.25502 0.00461 0.00000 -0.01989 -0.02165 0.23336 D14 -1.61574 0.00404 0.00000 -0.00109 -0.00210 -1.61784 D15 2.43174 0.00313 0.00000 -0.03394 -0.03460 2.39714 D16 0.56099 0.00257 0.00000 -0.01514 -0.01505 0.54594 D17 -1.77246 0.00356 0.00000 -0.02477 -0.02626 -1.79872 D18 2.63997 0.00300 0.00000 -0.00597 -0.00671 2.63326 D19 1.58208 0.00335 0.00000 0.10637 0.10885 1.69093 D20 -2.35048 0.00097 0.00000 0.04318 0.04489 -2.30559 D21 -0.25883 0.00139 0.00000 0.06068 0.05956 -0.19926 D22 -0.09427 -0.00110 0.00000 -0.08038 -0.07998 -0.17425 D23 -1.98310 -0.00174 0.00000 -0.11832 -0.11949 -2.10259 D24 2.23213 -0.00219 0.00000 -0.14217 -0.14211 2.09002 D25 1.83048 -0.00244 0.00000 -0.04952 -0.04986 1.78062 D26 -0.05835 -0.00307 0.00000 -0.08746 -0.08937 -0.14771 D27 -2.12631 -0.00352 0.00000 -0.11132 -0.11198 -2.23829 D28 2.25339 -0.00070 0.00000 -0.02386 -0.02648 2.22691 D29 0.36457 -0.00134 0.00000 -0.06180 -0.06600 0.29857 D30 -1.70339 -0.00178 0.00000 -0.08565 -0.08861 -1.79200 D31 -2.60009 -0.00176 0.00000 -0.06706 -0.06711 -2.66721 D32 1.79427 -0.00240 0.00000 -0.10500 -0.10663 1.68764 D33 -0.27369 -0.00285 0.00000 -0.12885 -0.12924 -0.40293 D34 1.15424 0.00208 0.00000 0.03719 0.03774 1.19198 D35 -2.06824 0.00274 0.00000 0.01053 0.01098 -2.05726 D36 1.56020 0.00142 0.00000 0.03483 0.03482 1.59502 D37 -1.66228 0.00208 0.00000 0.00817 0.00806 -1.65422 D38 2.63724 0.00263 0.00000 -0.00380 -0.00341 2.63382 D39 -0.58525 0.00329 0.00000 -0.03046 -0.03017 -0.61542 D40 -0.94887 0.00059 0.00000 0.00386 0.00445 -0.94442 D41 2.11183 0.00125 0.00000 -0.02280 -0.02230 2.08952 D42 -1.99148 0.00400 0.00000 -0.02525 -0.02462 -2.01610 D43 -0.08298 0.00492 0.00000 -0.01582 -0.01585 -0.09883 D44 1.91506 0.00565 0.00000 -0.02749 -0.02749 1.88757 D45 -2.45963 0.00657 0.00000 -0.01806 -0.01872 -2.47835 D46 -0.28740 0.00570 0.00000 -0.02960 -0.02925 -0.31665 D47 1.62110 0.00662 0.00000 -0.02017 -0.02047 1.60062 D48 -2.41956 -0.00114 0.00000 -0.01462 -0.01469 -2.43425 D49 -0.42382 -0.00109 0.00000 -0.00882 -0.00899 -0.43281 D50 1.55706 -0.00066 0.00000 -0.00057 -0.00077 1.55628 D51 2.33871 -0.00208 0.00000 -0.00989 -0.01053 2.32817 D52 -1.94874 -0.00204 0.00000 -0.00409 -0.00483 -1.95357 D53 0.03214 -0.00160 0.00000 0.00416 0.00338 0.03552 D54 2.07562 -0.00729 0.00000 0.00793 0.00819 2.08381 D55 -2.21182 -0.00724 0.00000 0.01373 0.01389 -2.19793 D56 -0.23094 -0.00681 0.00000 0.02198 0.02210 -0.20884 D57 0.37308 -0.00313 0.00000 -0.00981 -0.00978 0.36330 D58 2.36882 -0.00308 0.00000 -0.00401 -0.00408 2.36474 D59 -1.93349 -0.00265 0.00000 0.00424 0.00414 -1.92935 D60 -0.21152 0.00635 0.00000 -0.25903 -0.26079 -0.47232 D61 -3.00857 0.00186 0.00000 -0.03868 -0.04134 -3.04990 D62 0.87885 -0.00264 0.00000 0.00624 0.00625 0.88510 D63 3.11481 -0.00021 0.00000 0.01358 0.01351 3.12832 D64 -1.21563 -0.00165 0.00000 -0.00377 -0.00288 -1.21851 D65 -0.03002 -0.00904 0.00000 0.23317 0.23304 0.20303 D66 2.20594 -0.00661 0.00000 0.24051 0.24030 2.44624 D67 -2.12450 -0.00805 0.00000 0.22316 0.22392 -1.90058 D68 2.75997 -0.00439 0.00000 0.00553 0.00507 2.76503 D69 -1.28726 -0.00196 0.00000 0.01287 0.01232 -1.27494 D70 0.66548 -0.00340 0.00000 -0.00448 -0.00406 0.66142 D71 1.22078 0.00318 0.00000 -0.01384 -0.01368 1.20711 D72 2.58276 0.00459 0.00000 -0.12366 -0.12016 2.46261 D73 -0.36019 0.00201 0.00000 -0.00934 -0.00995 -0.37015 D74 0.33739 -0.00117 0.00000 -0.07282 -0.07306 0.26433 D75 1.56911 -0.00407 0.00000 0.00403 0.00310 1.57221 D76 -2.76040 0.00247 0.00000 0.02730 0.02852 -2.73187 D77 -0.73472 0.00385 0.00000 0.01060 0.01007 -0.72465 D78 1.57925 -0.00109 0.00000 0.02220 0.02265 1.60190 D79 -0.92020 0.00230 0.00000 0.04644 0.04632 -0.87388 D80 1.07942 0.00184 0.00000 0.06644 0.06589 1.14531 D81 3.08657 0.00262 0.00000 0.09950 0.09827 -3.09834 D82 3.10185 0.00236 0.00000 0.06250 0.06271 -3.11862 D83 -1.18171 0.00190 0.00000 0.08250 0.08227 -1.09943 D84 0.82544 0.00268 0.00000 0.11557 0.11466 0.94010 D85 1.09918 0.00187 0.00000 0.05789 0.05826 1.15745 D86 3.09881 0.00141 0.00000 0.07789 0.07783 -3.10655 D87 -1.17723 0.00219 0.00000 0.11096 0.11021 -1.06701 D88 -0.48222 0.00266 0.00000 0.12583 0.12118 -0.36104 D89 -2.40823 0.00404 0.00000 0.11506 0.11117 -2.29707 D90 1.68619 0.00382 0.00000 0.12790 0.12325 1.80944 D91 -2.13129 0.00040 0.00000 0.02144 0.02174 -2.10955 D92 -0.12011 0.00083 0.00000 0.02083 0.02139 -0.09873 D93 1.94594 0.00067 0.00000 0.01797 0.01810 1.96404 D94 2.56617 -0.00180 0.00000 -0.02118 -0.02131 2.54486 D95 0.54135 -0.00231 0.00000 -0.02537 -0.02570 0.51565 D96 -1.45579 -0.00254 0.00000 -0.02738 -0.02732 -1.48312 Item Value Threshold Converged? Maximum Force 0.008103 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.204255 0.001800 NO RMS Displacement 0.036905 0.001200 NO Predicted change in Energy= 2.862060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664069 0.112903 1.410905 2 6 0 -0.756634 1.024178 0.259187 3 6 0 -1.119699 -1.514544 -0.170664 4 6 0 -0.751256 -1.250603 1.219100 5 1 0 -0.423856 0.541917 2.376654 6 1 0 -0.670413 -1.997549 1.984839 7 6 0 0.660922 0.465080 -1.257530 8 1 0 -0.004421 1.242761 -1.626507 9 6 0 0.791010 -0.762935 -0.509463 10 1 0 1.395341 -1.624950 -0.706065 11 1 0 -0.950067 -2.301292 -0.872641 12 1 0 -0.517336 2.055722 0.471075 13 6 0 -2.404343 -0.654843 -0.293379 14 1 0 -3.213430 -1.127113 -0.860137 15 1 0 -2.869875 -0.511071 0.714465 16 6 0 -1.888718 0.708801 -0.737278 17 1 0 -1.469045 0.507764 -1.766064 18 1 0 -2.616342 1.515449 -0.855377 19 6 0 2.458737 0.689880 0.187910 20 1 0 2.556109 1.505240 0.910703 21 8 0 1.851556 1.199472 -1.046643 22 8 0 1.489192 -0.236222 0.692737 23 1 0 3.388144 0.186207 -0.105876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471545 0.000000 3 C 2.314636 2.600326 0.000000 4 C 1.379687 2.469026 1.461800 0.000000 5 H 1.083710 2.197039 3.346947 2.158761 0.000000 6 H 2.187109 3.480825 2.254183 1.072763 2.581317 7 C 3.000029 2.149998 2.875900 3.327388 3.793408 8 H 3.307202 2.041922 3.311504 3.856437 4.085634 9 C 2.563622 2.485920 2.080987 2.367348 3.392375 10 H 3.426786 3.546913 2.573766 2.907624 4.184250 11 H 3.335373 3.518124 1.067951 2.349224 4.349557 12 H 2.163182 1.079928 3.677155 3.397947 2.435482 13 C 2.553932 2.416481 1.550631 2.318451 3.533219 14 H 3.632426 3.452070 2.238122 3.225024 4.587396 15 H 2.395820 2.651424 2.203072 2.300023 3.139214 16 C 2.543531 1.540785 2.419857 2.993410 3.445322 17 H 3.301065 2.208133 2.599437 3.538117 4.272668 18 H 3.303717 2.223087 3.448135 3.928491 4.025020 19 C 3.403018 3.233489 4.218206 3.890101 3.622408 20 H 3.543776 3.410303 4.878525 4.316068 3.457918 21 O 3.680834 2.922085 4.118444 4.232150 4.162792 22 O 2.296559 2.611572 3.030821 2.515082 2.664738 23 H 4.327403 4.244367 4.818443 4.577621 4.562984 6 7 8 9 10 6 H 0.000000 7 C 4.283684 0.000000 8 H 4.897446 1.087940 0.000000 9 C 3.143497 1.443796 2.429673 0.000000 10 H 3.412790 2.282917 3.321192 1.070952 0.000000 11 H 2.887154 3.224319 3.744712 2.351550 2.446655 12 H 4.329425 2.628025 2.307345 3.258536 4.311768 13 C 3.162222 3.402890 3.337328 3.204474 3.943224 14 H 3.913883 4.207565 4.062188 4.036228 4.638141 15 H 2.942974 4.160308 4.094741 3.868270 4.631490 16 C 4.027223 2.613566 2.150911 3.065754 4.028947 17 H 4.580794 2.190248 1.644634 2.881244 3.725154 18 H 4.918803 3.464890 2.736993 4.113483 5.096863 19 C 4.499201 2.317752 3.108848 2.319120 2.699712 20 H 4.881982 3.061846 3.614228 3.205786 3.709368 21 O 5.076530 1.414714 1.944934 2.294419 2.881230 22 O 3.071758 2.231904 3.130041 1.486664 1.973327 23 H 5.060807 2.973519 3.864986 2.794433 2.758945 11 12 13 14 15 11 H 0.000000 12 H 4.580000 0.000000 13 C 2.271840 3.390036 0.000000 14 H 2.549837 4.378526 1.094933 0.000000 15 H 3.067484 3.490287 1.119437 1.725372 0.000000 16 C 3.155955 2.270463 1.523956 2.267276 2.135021 17 H 2.993048 2.882137 2.096482 2.556640 3.025454 18 H 4.164647 2.541102 2.251878 2.709183 2.575940 19 C 4.657448 3.286750 5.068478 6.047591 5.487590 20 H 5.473871 3.153153 5.542730 6.584280 5.791832 21 O 4.487172 2.940797 4.703038 5.576905 5.321594 22 O 3.558778 3.054226 4.038227 5.031874 4.367777 23 H 5.059214 4.368150 5.856229 6.773071 6.349956 16 17 18 19 20 16 C 0.000000 17 H 1.129133 0.000000 18 H 1.092733 1.777940 0.000000 19 C 4.444851 4.390746 5.246565 0.000000 20 H 4.806937 4.935778 5.465656 1.093948 0.000000 21 O 3.784986 3.467336 4.483140 1.467131 2.102639 22 O 3.787913 3.917956 4.724449 1.432666 2.053901 23 H 5.340135 5.143141 6.195360 1.097175 1.861602 21 22 23 21 O 0.000000 22 O 2.284286 0.000000 23 H 2.067087 2.102914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700416 -0.788652 1.185820 2 6 0 -0.453110 0.652759 1.022668 3 6 0 -1.478694 -0.637185 -0.988779 4 6 0 -1.150766 -1.535556 0.116776 5 1 0 -0.419158 -1.246221 2.127070 6 1 0 -1.336072 -2.592166 0.124347 7 6 0 0.855989 1.006700 -0.645707 8 1 0 0.461980 1.946602 -0.264977 9 6 0 0.584864 -0.368437 -0.992168 10 1 0 0.937024 -0.949273 -1.820150 11 1 0 -1.485985 -0.703964 -2.054615 12 1 0 0.048859 1.128030 1.852359 13 6 0 -2.460362 0.334992 -0.284752 14 1 0 -3.326776 0.621386 -0.889883 15 1 0 -2.937544 -0.168166 0.594036 16 6 0 -1.554592 1.426382 0.272823 17 1 0 -1.135821 1.917645 -0.653585 18 1 0 -2.017955 2.223350 0.859509 19 6 0 2.537900 -0.307967 0.256956 20 1 0 2.807397 -0.302500 1.317175 21 8 0 2.186172 1.052084 -0.166158 22 8 0 1.315193 -1.040911 0.114433 23 1 0 3.308251 -0.662318 -0.439310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2245648 1.0588021 0.9327839 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3068308295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005138 0.002884 -0.006090 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137790917999 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0037 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 0.006722330 0.004293450 0.004984095 2 6 -0.004965216 -0.001645943 -0.004528651 3 6 0.033231931 0.019199556 0.017466441 4 6 -0.011729104 0.003863702 0.001813821 5 1 0.001483841 -0.000203185 -0.000308434 6 1 0.006310790 -0.001081236 -0.001151528 7 6 0.001005642 0.029825685 0.046812723 8 1 0.004987345 -0.016138219 -0.029781226 9 6 -0.025180995 -0.011930912 -0.013840743 10 1 -0.010403748 -0.010220770 -0.013569325 11 1 -0.003571519 -0.009138476 0.009150288 12 1 0.000242604 0.001494463 -0.004550587 13 6 0.000931849 -0.002453511 -0.010964808 14 1 0.005087602 0.002029231 -0.008408365 15 1 -0.004869931 -0.005101607 -0.001970724 16 6 0.004939112 -0.005959773 -0.000625597 17 1 -0.007561719 0.010641112 -0.000056229 18 1 -0.003118897 -0.001586848 0.005486096 19 6 -0.000465487 0.000451511 -0.002815348 20 1 -0.000839889 0.000395510 -0.000524870 21 8 -0.001123706 0.003187513 0.006777815 22 8 0.008170122 -0.010035477 -0.000649379 23 1 0.000717048 0.000114223 0.001254537 ------------------------------------------------------------------- Cartesian Forces: Max 0.046812723 RMS 0.011247063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014536521 RMS 0.002855061 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00203 0.00422 0.00703 0.00767 0.00914 Eigenvalues --- 0.01149 0.01251 0.01443 0.01569 0.01650 Eigenvalues --- 0.01830 0.02056 0.02280 0.02533 0.02596 Eigenvalues --- 0.02771 0.02820 0.03455 0.03902 0.04020 Eigenvalues --- 0.04165 0.04501 0.04705 0.05141 0.05715 Eigenvalues --- 0.05901 0.06342 0.06562 0.07151 0.07489 Eigenvalues --- 0.08304 0.08481 0.08879 0.09353 0.09705 Eigenvalues --- 0.10204 0.11275 0.18784 0.19605 0.20839 Eigenvalues --- 0.20879 0.22725 0.23601 0.24356 0.25107 Eigenvalues --- 0.25143 0.26005 0.26471 0.26743 0.27319 Eigenvalues --- 0.27628 0.29059 0.30226 0.30461 0.31856 Eigenvalues --- 0.32893 0.34325 0.40972 0.52914 0.53949 Eigenvalues --- 0.601951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D65 D67 D60 D66 A28 1 0.40597 0.36503 -0.36204 0.30790 -0.16385 A27 D13 D46 D17 D44 1 0.15633 -0.12255 -0.12245 -0.12084 -0.12040 RFO step: Lambda0=1.509014263D-02 Lambda=-2.31273423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.03671420 RMS(Int)= 0.00616931 Iteration 2 RMS(Cart)= 0.00288294 RMS(Int)= 0.00244702 Iteration 3 RMS(Cart)= 0.00007051 RMS(Int)= 0.00244569 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00244569 Iteration 1 RMS(Cart)= 0.00057530 RMS(Int)= 0.00041437 Iteration 2 RMS(Cart)= 0.00023740 RMS(Int)= 0.00046146 Iteration 3 RMS(Cart)= 0.00010729 RMS(Int)= 0.00051121 Iteration 4 RMS(Cart)= 0.00005266 RMS(Int)= 0.00054078 Iteration 5 RMS(Cart)= 0.00002730 RMS(Int)= 0.00055703 Iteration 6 RMS(Cart)= 0.00001456 RMS(Int)= 0.00056583 Iteration 7 RMS(Cart)= 0.00000786 RMS(Int)= 0.00057059 Iteration 8 RMS(Cart)= 0.00000427 RMS(Int)= 0.00057316 Iteration 9 RMS(Cart)= 0.00000232 RMS(Int)= 0.00057455 Iteration 10 RMS(Cart)= 0.00000127 RMS(Int)= 0.00057530 Iteration 11 RMS(Cart)= 0.00000069 RMS(Int)= 0.00057571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78082 0.00183 0.00000 -0.01018 -0.01011 2.77070 R2 2.60723 0.00158 0.00000 0.03336 0.03613 2.64336 R3 2.04791 -0.00003 0.00000 -0.00184 -0.00184 2.04607 R4 4.06291 -0.00773 0.00000 0.00000 0.00000 4.06291 R5 3.85867 -0.00022 0.00000 0.02501 0.03398 3.89266 R6 2.04077 0.00059 0.00000 0.00411 0.00411 2.04488 R7 2.91166 0.00178 0.00000 -0.01725 -0.01759 2.89407 R8 2.76240 0.00103 0.00000 -0.00766 -0.00560 2.75681 R9 3.93250 -0.01454 0.00000 0.00000 0.00000 3.93250 R10 4.86371 -0.00748 0.00000 -0.08133 -0.08177 4.78194 R11 2.01813 0.00015 0.00000 0.00127 0.00128 2.01941 R12 2.93027 0.00102 0.00000 -0.00441 -0.00501 2.92525 R13 2.02723 0.00041 0.00000 0.00315 0.00315 2.03038 R14 2.05591 0.00041 0.00000 -0.03137 -0.02800 2.02791 R15 2.72838 0.00622 0.00000 -0.02808 -0.02939 2.69898 R16 2.67342 0.00087 0.00000 0.03350 0.03276 2.70618 R17 3.10791 0.00098 0.00000 0.09484 0.09570 3.20361 R18 2.02381 0.00558 0.00000 0.01376 0.01353 2.03734 R19 2.80939 -0.00001 0.00000 -0.00735 -0.00588 2.80350 R20 2.06912 -0.00028 0.00000 0.00288 0.00288 2.07200 R21 2.11543 -0.00040 0.00000 0.00024 0.00024 2.11567 R22 2.87986 -0.00048 0.00000 0.00172 0.00050 2.88036 R23 2.13375 -0.00083 0.00000 0.00084 0.00231 2.13606 R24 2.06497 0.00031 0.00000 0.00833 0.00833 2.07329 R25 2.06726 -0.00013 0.00000 0.00117 0.00117 2.06843 R26 2.77248 -0.00044 0.00000 -0.02047 -0.02061 2.75187 R27 2.70735 0.00133 0.00000 0.00150 0.00204 2.70939 R28 2.07336 0.00022 0.00000 0.00053 0.00053 2.07389 A1 2.09350 0.00010 0.00000 0.00179 -0.00068 2.09282 A2 2.05585 -0.00002 0.00000 0.00501 0.00630 2.06216 A3 2.12837 -0.00001 0.00000 -0.00793 -0.00685 2.12151 A4 1.92796 -0.00177 0.00000 -0.03169 -0.03191 1.89605 A5 2.44323 -0.00065 0.00000 -0.02918 -0.03391 2.40932 A6 2.00867 -0.00039 0.00000 0.01596 0.01442 2.02310 A7 2.01045 0.00140 0.00000 0.02271 0.02397 2.03442 A8 1.81389 0.00087 0.00000 0.00135 -0.00133 1.81256 A9 1.54577 -0.00077 0.00000 -0.03318 -0.03132 1.51445 A10 1.56811 -0.00050 0.00000 -0.04391 -0.04009 1.52802 A11 1.26121 -0.00025 0.00000 0.02017 0.01752 1.27873 A12 2.07741 0.00009 0.00000 0.00019 -0.00050 2.07690 A13 1.42846 -0.00030 0.00000 -0.01532 -0.01428 1.41419 A14 1.53001 0.00284 0.00000 -0.00984 -0.00881 1.52120 A15 2.37158 -0.00131 0.00000 -0.00738 -0.00590 2.36568 A16 1.75580 0.00091 0.00000 0.01514 0.01416 1.76996 A17 1.58402 0.00154 0.00000 0.02508 0.02431 1.60832 A18 2.15023 -0.00147 0.00000 -0.03564 -0.03466 2.11557 A19 1.24132 -0.00188 0.00000 0.00824 0.00804 1.24936 A20 2.52678 -0.00154 0.00000 -0.02194 -0.02146 2.50533 A21 2.08060 0.00006 0.00000 -0.00228 -0.00290 2.07770 A22 1.90344 0.00076 0.00000 0.01964 0.01939 1.92282 A23 2.19459 -0.00038 0.00000 -0.01684 -0.01705 2.17755 A24 2.17962 -0.00026 0.00000 0.00014 0.00016 2.17978 A25 1.48577 0.00183 0.00000 0.03083 0.03279 1.51856 A26 1.89098 -0.00258 0.00000 -0.02266 -0.01863 1.87235 A27 2.56590 0.00285 0.00000 0.13353 0.12345 2.68934 A28 1.76622 -0.00139 0.00000 -0.12804 -0.11975 1.64647 A29 1.86342 0.00056 0.00000 -0.03508 -0.03113 1.83228 A30 1.26868 0.00059 0.00000 -0.00539 -0.00827 1.26041 A31 1.82755 -0.00247 0.00000 -0.04716 -0.03990 1.78765 A32 1.88475 0.00205 0.00000 -0.03829 -0.03738 1.84737 A33 2.01253 -0.00086 0.00000 0.01682 0.01704 2.02957 A34 2.26573 -0.00430 0.00000 0.05283 0.05190 2.31764 A35 1.73144 -0.00052 0.00000 0.02577 0.02212 1.75357 A36 1.74022 0.00176 0.00000 0.01636 0.01593 1.75615 A37 1.99766 -0.00138 0.00000 -0.03122 -0.03142 1.96623 A38 1.92248 -0.00095 0.00000 -0.00093 0.00056 1.92305 A39 1.81197 0.00330 0.00000 0.05455 0.05308 1.86505 A40 1.78659 0.00112 0.00000 0.01353 0.01297 1.79956 A41 2.07738 -0.00115 0.00000 -0.02154 -0.02061 2.05677 A42 1.86296 -0.00122 0.00000 -0.01608 -0.01598 1.84698 A43 1.81664 -0.00094 0.00000 -0.00090 -0.00123 1.81540 A44 1.93115 0.00070 0.00000 0.04440 0.04360 1.97475 A45 1.99111 0.00019 0.00000 -0.02229 -0.02325 1.96786 A46 1.80476 0.00058 0.00000 0.02309 0.02147 1.82622 A47 2.05638 -0.00010 0.00000 -0.03073 -0.03101 2.02537 A48 1.85506 -0.00030 0.00000 -0.00386 -0.00202 1.85305 A49 1.74580 -0.00023 0.00000 -0.01104 -0.01245 1.73335 A50 1.91127 -0.00059 0.00000 0.00870 0.00899 1.92026 A51 1.88517 -0.00005 0.00000 0.00194 0.00288 1.88805 A52 2.03049 -0.00011 0.00000 -0.00439 -0.00445 2.02604 A53 1.81415 0.00168 0.00000 -0.00532 -0.00573 1.80842 A54 1.85950 0.00009 0.00000 0.00787 0.00773 1.86722 A55 1.95074 -0.00081 0.00000 -0.00849 -0.00926 1.94148 A56 1.86861 -0.00024 0.00000 0.01936 0.01669 1.88530 A57 1.83578 0.00104 0.00000 -0.00167 -0.00013 1.83565 D1 -0.92597 -0.00064 0.00000 0.01774 0.01428 -0.91169 D2 -0.81609 -0.00283 0.00000 -0.07397 -0.06795 -0.88405 D3 -2.97296 -0.00024 0.00000 0.02824 0.02955 -2.94341 D4 0.79136 -0.00188 0.00000 -0.02848 -0.02992 0.76144 D5 2.10564 0.00008 0.00000 0.00580 0.00210 2.10774 D6 2.21551 -0.00210 0.00000 -0.08591 -0.08013 2.13538 D7 0.05864 0.00049 0.00000 0.01630 0.01737 0.07602 D8 -2.46022 -0.00115 0.00000 -0.04042 -0.04210 -2.50232 D9 -0.13841 0.00137 0.00000 0.02142 0.02172 -0.11669 D10 3.11199 0.00024 0.00000 -0.00766 -0.00671 3.10528 D11 3.11787 0.00061 0.00000 0.03300 0.03346 -3.13186 D12 0.08508 -0.00052 0.00000 0.00393 0.00503 0.09011 D13 0.23336 0.00437 0.00000 -0.04555 -0.03875 0.19462 D14 -1.61784 0.00321 0.00000 -0.01833 -0.01602 -1.63386 D15 2.39714 0.00347 0.00000 -0.04300 -0.03952 2.35762 D16 0.54594 0.00231 0.00000 -0.01578 -0.01680 0.52914 D17 -1.79872 0.00345 0.00000 -0.05165 -0.04834 -1.84705 D18 2.63326 0.00229 0.00000 -0.02442 -0.02561 2.60765 D19 1.69093 0.00301 0.00000 0.12147 0.11702 1.80794 D20 -2.30559 0.00083 0.00000 0.05190 0.05303 -2.25256 D21 -0.19926 0.00116 0.00000 0.06461 0.06382 -0.13545 D22 -0.17425 -0.00018 0.00000 -0.01611 -0.01466 -0.18891 D23 -2.10259 -0.00067 0.00000 -0.06022 -0.05764 -2.16024 D24 2.09002 -0.00093 0.00000 -0.07228 -0.07038 2.01964 D25 1.78062 -0.00231 0.00000 -0.06430 -0.06283 1.71780 D26 -0.14771 -0.00280 0.00000 -0.10842 -0.10581 -0.25353 D27 -2.23829 -0.00306 0.00000 -0.12047 -0.11855 -2.35684 D28 2.22691 -0.00093 0.00000 -0.04046 -0.04430 2.18261 D29 0.29857 -0.00142 0.00000 -0.08457 -0.08728 0.21129 D30 -1.79200 -0.00167 0.00000 -0.09663 -0.10002 -1.89202 D31 -2.66721 -0.00174 0.00000 -0.08158 -0.08203 -2.74923 D32 1.68764 -0.00222 0.00000 -0.12569 -0.12501 1.56263 D33 -0.40293 -0.00248 0.00000 -0.13775 -0.13775 -0.54068 D34 1.19198 0.00033 0.00000 -0.00494 -0.00368 1.18830 D35 -2.05726 0.00143 0.00000 0.02250 0.02348 -2.03379 D36 1.59502 0.00126 0.00000 0.01175 0.01258 1.60760 D37 -1.65422 0.00237 0.00000 0.03919 0.03973 -1.61449 D38 2.63382 0.00262 0.00000 0.01758 0.01838 2.65220 D39 -0.61542 0.00373 0.00000 0.04502 0.04553 -0.56989 D40 -0.94442 0.00191 0.00000 0.03414 0.03445 -0.90996 D41 2.08952 0.00301 0.00000 0.06158 0.06161 2.15113 D42 -2.01610 0.00412 0.00000 -0.01022 -0.00526 -2.02136 D43 -0.09883 0.00432 0.00000 0.00618 0.00682 -0.09201 D44 1.88757 0.00571 0.00000 0.00015 0.00367 1.89124 D45 -2.47835 0.00591 0.00000 0.01655 0.01575 -2.46259 D46 -0.31665 0.00510 0.00000 0.00020 0.00505 -0.31160 D47 1.60062 0.00530 0.00000 0.01660 0.01713 1.61776 D48 -2.43425 -0.00184 0.00000 -0.06650 -0.06674 -2.50099 D49 -0.43281 -0.00191 0.00000 -0.06924 -0.06917 -0.50198 D50 1.55628 -0.00204 0.00000 -0.06025 -0.05956 1.49673 D51 2.32817 -0.00183 0.00000 -0.05231 -0.05299 2.27519 D52 -1.95357 -0.00191 0.00000 -0.05504 -0.05541 -2.00899 D53 0.03552 -0.00203 0.00000 -0.04605 -0.04580 -0.01028 D54 2.08381 -0.00757 0.00000 -0.06095 -0.06163 2.02218 D55 -2.19793 -0.00764 0.00000 -0.06368 -0.06406 -2.26199 D56 -0.20884 -0.00777 0.00000 -0.05469 -0.05445 -0.26328 D57 0.36330 -0.00289 0.00000 -0.05606 -0.05591 0.30739 D58 2.36474 -0.00296 0.00000 -0.05880 -0.05834 2.30640 D59 -1.92935 -0.00308 0.00000 -0.04981 -0.04873 -1.97808 D60 -0.47232 0.00751 0.00000 -0.17728 -0.17990 -0.65221 D61 -3.04990 0.00204 0.00000 -0.02523 -0.02019 -3.07009 D62 0.88510 -0.00072 0.00000 0.04018 0.03572 0.92083 D63 3.12832 -0.00013 0.00000 -0.04967 -0.05407 3.07425 D64 -1.21851 -0.00029 0.00000 0.02373 0.02098 -1.19753 D65 0.20303 -0.00825 0.00000 0.19222 0.19785 0.40088 D66 2.44624 -0.00765 0.00000 0.10236 0.10807 2.55431 D67 -1.90058 -0.00782 0.00000 0.17577 0.18311 -1.71748 D68 2.76503 -0.00288 0.00000 0.02519 0.02488 2.78991 D69 -1.27494 -0.00229 0.00000 -0.06466 -0.06491 -1.33985 D70 0.66142 -0.00245 0.00000 0.00874 0.01013 0.67155 D71 1.20711 0.00257 0.00000 -0.01034 -0.00835 1.19875 D72 2.46261 0.00526 0.00000 -0.03326 -0.02391 2.43869 D73 -0.37015 0.00116 0.00000 -0.02557 -0.02853 -0.39868 D74 0.26433 -0.00132 0.00000 -0.08709 -0.08584 0.17849 D75 1.57221 -0.00455 0.00000 -0.07660 -0.08442 1.48779 D76 -2.73187 0.00163 0.00000 0.02372 0.02509 -2.70678 D77 -0.72465 0.00339 0.00000 0.00080 0.00128 -0.72337 D78 1.60190 -0.00079 0.00000 0.07438 0.07493 1.67682 D79 -0.87388 0.00119 0.00000 0.03301 0.03178 -0.84210 D80 1.14531 0.00183 0.00000 0.09061 0.08848 1.23378 D81 -3.09834 0.00182 0.00000 0.08581 0.08427 -3.01407 D82 -3.11862 0.00096 0.00000 0.04272 0.04295 -3.07567 D83 -1.09943 0.00160 0.00000 0.10032 0.09965 -0.99978 D84 0.94010 0.00159 0.00000 0.09551 0.09545 1.03555 D85 1.15745 0.00112 0.00000 0.05013 0.04992 1.20737 D86 -3.10655 0.00175 0.00000 0.10772 0.10661 -2.99994 D87 -1.06701 0.00174 0.00000 0.10292 0.10241 -0.96460 D88 -0.36104 0.00192 0.00000 0.11113 0.11115 -0.24989 D89 -2.29707 0.00243 0.00000 0.08301 0.08244 -2.21463 D90 1.80944 0.00239 0.00000 0.10830 0.10809 1.91752 D91 -2.10955 0.00045 0.00000 0.03234 0.03322 -2.07633 D92 -0.09873 0.00098 0.00000 0.03570 0.03756 -0.06116 D93 1.96404 0.00090 0.00000 0.02705 0.02776 1.99179 D94 2.54486 -0.00147 0.00000 -0.02527 -0.02524 2.51962 D95 0.51565 -0.00159 0.00000 -0.03344 -0.03395 0.48170 D96 -1.48312 -0.00225 0.00000 -0.03584 -0.03566 -1.51877 Item Value Threshold Converged? Maximum Force 0.009007 0.000450 NO RMS Force 0.002416 0.000300 NO Maximum Displacement 0.188724 0.001800 NO RMS Displacement 0.038296 0.001200 NO Predicted change in Energy=-4.146069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649612 0.127384 1.417688 2 6 0 -0.769304 1.038239 0.274999 3 6 0 -1.117930 -1.541536 -0.159485 4 6 0 -0.744767 -1.254288 1.221257 5 1 0 -0.374026 0.545549 2.377638 6 1 0 -0.637167 -1.991941 1.995011 7 6 0 0.610509 0.411991 -1.250261 8 1 0 0.049104 1.255883 -1.602778 9 6 0 0.791692 -0.783644 -0.490325 10 1 0 1.357204 -1.684547 -0.666110 11 1 0 -0.958806 -2.349731 -0.840265 12 1 0 -0.498739 2.069210 0.461656 13 6 0 -2.374086 -0.652855 -0.328458 14 1 0 -3.144139 -1.123944 -0.950800 15 1 0 -2.889381 -0.521087 0.656700 16 6 0 -1.884065 0.733491 -0.729916 17 1 0 -1.506364 0.607632 -1.787839 18 1 0 -2.646689 1.521247 -0.769415 19 6 0 2.439927 0.703465 0.174469 20 1 0 2.515995 1.534863 0.882331 21 8 0 1.819079 1.156836 -1.062299 22 8 0 1.499136 -0.244017 0.696792 23 1 0 3.383936 0.216050 -0.100638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466193 0.000000 3 C 2.343521 2.639234 0.000000 4 C 1.398806 2.480260 1.458839 0.000000 5 H 1.082734 2.195468 3.368429 2.171193 0.000000 6 H 2.196587 3.486817 2.252965 1.074432 2.579632 7 C 2.964263 2.149997 2.827289 3.274394 3.761489 8 H 3.299232 2.059905 3.357174 3.860876 4.065381 9 C 2.558875 2.518271 2.080988 2.347706 3.369104 10 H 3.413593 3.580682 2.530495 2.857544 4.151492 11 H 3.366014 3.571844 1.068626 2.344287 4.368010 12 H 2.169666 1.082103 3.715737 3.418064 2.451139 13 C 2.575191 2.408170 1.547978 2.327664 3.572026 14 H 3.660358 3.437653 2.214969 3.239106 4.641038 15 H 2.452791 2.659308 2.201253 2.335739 3.228986 16 C 2.550185 1.531476 2.467408 3.009375 3.460120 17 H 3.352621 2.232483 2.724214 3.619590 4.317087 18 H 3.273314 2.201969 3.477033 3.909434 4.002614 19 C 3.379751 3.228211 4.220178 3.882118 3.577321 20 H 3.505521 3.377674 4.873913 4.304278 3.401016 21 O 3.647539 2.915846 4.089292 4.195408 4.125111 22 O 2.296681 2.639680 3.043978 2.516110 2.637687 23 H 4.310764 4.250471 4.833153 4.577717 4.513613 6 7 8 9 10 6 H 0.000000 7 C 4.226981 0.000000 8 H 4.895244 1.073125 0.000000 9 C 3.111031 1.428241 2.438987 0.000000 10 H 3.339695 2.300925 3.351806 1.078114 0.000000 11 H 2.875805 3.202805 3.820703 2.374728 2.415927 12 H 4.343188 2.628205 2.285502 3.272652 4.336712 13 C 3.195082 3.300216 3.337518 3.172610 3.885990 14 H 3.964357 4.067697 4.035525 3.977261 4.545042 15 H 3.004489 4.093454 4.110665 3.864570 4.597494 16 C 4.050674 2.568467 2.184474 3.085251 4.044354 17 H 4.671534 2.192810 1.695275 2.983329 3.835672 18 H 4.901297 3.474334 2.834116 4.148840 5.130199 19 C 4.477510 2.337003 3.029819 2.317353 2.753446 20 H 4.859921 3.072404 3.512712 3.198887 3.755671 21 O 5.029421 1.432049 1.853305 2.268951 2.905813 22 O 3.050311 2.238531 3.104886 1.483550 1.988158 23 H 5.043435 3.008641 3.802470 2.805525 2.835431 11 12 13 14 15 11 H 0.000000 12 H 4.629655 0.000000 13 C 2.268117 3.398653 0.000000 14 H 2.508077 4.380572 1.096456 0.000000 15 H 3.051551 3.530277 1.119566 1.735625 0.000000 16 C 3.220953 2.263431 1.524219 2.255358 2.123047 17 H 3.153365 2.865614 2.114607 2.526123 3.026965 18 H 4.223558 2.535643 2.235056 2.697665 2.502765 19 C 4.680073 3.253228 5.026655 5.982261 5.489408 20 H 5.489231 3.090488 5.492269 6.516652 5.787568 21 O 4.479058 2.920127 4.625596 5.463325 5.285828 22 O 3.583023 3.065585 4.027423 5.004881 4.397438 23 H 5.098008 4.338840 5.827668 6.718193 6.361717 16 17 18 19 20 16 C 0.000000 17 H 1.130354 0.000000 18 H 1.097139 1.781073 0.000000 19 C 4.417660 4.408293 5.237685 0.000000 20 H 4.754164 4.916191 5.420494 1.094567 0.000000 21 O 3.742055 3.447695 4.490173 1.456225 2.100043 22 O 3.799614 3.991457 4.738542 1.433748 2.057387 23 H 5.330626 5.187968 6.206386 1.097456 1.859789 21 22 23 21 O 0.000000 22 O 2.271377 0.000000 23 H 2.063649 2.097624 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669945 -0.764727 1.218870 2 6 0 -0.460642 0.674980 1.036774 3 6 0 -1.476862 -0.690689 -0.980106 4 6 0 -1.128714 -1.543391 0.151222 5 1 0 -0.352305 -1.213170 2.151778 6 1 0 -1.278227 -2.606722 0.188316 7 6 0 0.788790 0.974985 -0.687002 8 1 0 0.505116 1.927724 -0.282753 9 6 0 0.584750 -0.407382 -0.982468 10 1 0 0.890670 -1.033382 -1.805187 11 1 0 -1.502773 -0.805477 -2.042232 12 1 0 0.070533 1.180062 1.832822 13 6 0 -2.426467 0.332723 -0.311439 14 1 0 -3.254708 0.630346 -0.965390 15 1 0 -2.947899 -0.136844 0.560940 16 6 0 -1.549167 1.434007 0.272308 17 1 0 -1.153415 1.991241 -0.628008 18 1 0 -2.061446 2.180068 0.892533 19 6 0 2.532189 -0.256611 0.264476 20 1 0 2.788350 -0.201587 1.327223 21 8 0 2.140945 1.058695 -0.222853 22 8 0 1.335451 -1.035106 0.132580 23 1 0 3.321335 -0.624347 -0.403677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1925083 1.0706277 0.9443773 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.5148072679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012029 -0.002385 -0.004452 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.135778569136 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0036 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 0.000157258 -0.006987924 -0.001402277 2 6 -0.000697374 -0.006708126 -0.001381249 3 6 0.030055360 0.027896447 0.022798321 4 6 -0.012756904 0.015837897 0.001388138 5 1 0.001135276 -0.000727770 -0.000467003 6 1 0.006473164 -0.000201456 -0.002023256 7 6 0.020908012 0.031746627 0.045293076 8 1 -0.010207940 -0.014410279 -0.033588378 9 6 -0.024774971 -0.021223538 -0.013533178 10 1 -0.010835863 -0.004809360 -0.012443620 11 1 -0.003176398 -0.008014583 0.009381930 12 1 -0.000127370 0.000363058 -0.003734352 13 6 -0.001125821 -0.006364127 -0.011473056 14 1 0.003758600 0.002647743 -0.007080411 15 1 -0.003549647 -0.006194092 -0.001583000 16 6 0.000051826 -0.005798527 -0.000919969 17 1 -0.006030281 0.009975588 0.004314278 18 1 -0.002285080 -0.002047699 0.003602390 19 6 0.000612490 -0.000111437 -0.002203307 20 1 -0.001114029 0.000153260 -0.000530936 21 8 0.004803048 0.006567785 0.006578097 22 8 0.007738081 -0.011887420 -0.002066443 23 1 0.000988561 0.000297933 0.001074204 ------------------------------------------------------------------- Cartesian Forces: Max 0.045293076 RMS 0.012189469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012233023 RMS 0.002927548 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00030 0.00157 0.00682 0.00741 0.00910 Eigenvalues --- 0.01166 0.01246 0.01462 0.01571 0.01730 Eigenvalues --- 0.01842 0.02101 0.02251 0.02447 0.02572 Eigenvalues --- 0.02775 0.02858 0.03523 0.03934 0.04103 Eigenvalues --- 0.04261 0.04542 0.04723 0.05164 0.05715 Eigenvalues --- 0.05927 0.06419 0.06595 0.07158 0.07558 Eigenvalues --- 0.08401 0.08507 0.08883 0.09517 0.09712 Eigenvalues --- 0.10229 0.11417 0.18947 0.19941 0.21018 Eigenvalues --- 0.21083 0.22857 0.23673 0.24456 0.25108 Eigenvalues --- 0.25147 0.26056 0.26500 0.26760 0.27357 Eigenvalues --- 0.27646 0.29164 0.30448 0.30545 0.31999 Eigenvalues --- 0.33067 0.34518 0.41046 0.53021 0.54067 Eigenvalues --- 0.601781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D33 D24 D32 D60 D23 1 0.19298 0.18826 0.17776 0.17646 0.17303 D84 D88 D87 D27 D54 1 -0.17092 -0.16824 -0.16742 0.16454 0.16154 RFO step: Lambda0=1.207880333D-02 Lambda=-2.66066422D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.05964206 RMS(Int)= 0.03746588 Iteration 2 RMS(Cart)= 0.01092794 RMS(Int)= 0.00722358 Iteration 3 RMS(Cart)= 0.00256843 RMS(Int)= 0.00362449 Iteration 4 RMS(Cart)= 0.00007587 RMS(Int)= 0.00362357 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00362357 Iteration 1 RMS(Cart)= 0.00124454 RMS(Int)= 0.00073980 Iteration 2 RMS(Cart)= 0.00049020 RMS(Int)= 0.00082234 Iteration 3 RMS(Cart)= 0.00020860 RMS(Int)= 0.00090410 Iteration 4 RMS(Cart)= 0.00009755 RMS(Int)= 0.00095065 Iteration 5 RMS(Cart)= 0.00004953 RMS(Int)= 0.00097585 Iteration 6 RMS(Cart)= 0.00002653 RMS(Int)= 0.00098955 Iteration 7 RMS(Cart)= 0.00001461 RMS(Int)= 0.00099707 Iteration 8 RMS(Cart)= 0.00000816 RMS(Int)= 0.00100124 Iteration 9 RMS(Cart)= 0.00000459 RMS(Int)= 0.00100357 Iteration 10 RMS(Cart)= 0.00000259 RMS(Int)= 0.00100487 Iteration 11 RMS(Cart)= 0.00000146 RMS(Int)= 0.00100561 Iteration 12 RMS(Cart)= 0.00000083 RMS(Int)= 0.00100602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77070 -0.00234 0.00000 0.00286 0.00303 2.77373 R2 2.64336 -0.01223 0.00000 -0.01213 -0.00815 2.63521 R3 2.04607 -0.00041 0.00000 0.00075 0.00075 2.04682 R4 4.06291 -0.00267 0.00000 0.00000 0.00000 4.06290 R5 3.89266 -0.00027 0.00000 0.15030 0.16898 4.06164 R6 2.04488 -0.00033 0.00000 -0.00258 -0.00258 2.04230 R7 2.89407 0.00207 0.00000 0.01229 0.00954 2.90361 R8 2.75681 -0.00370 0.00000 -0.00423 -0.00122 2.75559 R9 3.93250 -0.01149 0.00000 0.00000 0.00000 3.93250 R10 4.78194 -0.00519 0.00000 0.03213 0.03670 4.81865 R11 2.01941 -0.00039 0.00000 -0.00099 -0.00099 2.01842 R12 2.92525 -0.00169 0.00000 0.01311 0.01440 2.93965 R13 2.03038 -0.00067 0.00000 -0.00168 -0.00168 2.02870 R14 2.02791 0.00751 0.00000 0.00115 0.00052 2.02843 R15 2.69898 0.00742 0.00000 0.03914 0.03505 2.73403 R16 2.70618 0.00700 0.00000 -0.03595 -0.03541 2.67077 R17 3.20361 0.00213 0.00000 -0.04861 -0.04221 3.16140 R18 2.03734 -0.00120 0.00000 0.00463 0.00298 2.04032 R19 2.80350 -0.00190 0.00000 0.00072 0.00164 2.80514 R20 2.07200 0.00024 0.00000 -0.00549 -0.00549 2.06651 R21 2.11567 -0.00049 0.00000 0.00201 0.00201 2.11769 R22 2.88036 -0.00136 0.00000 -0.00942 -0.00797 2.87238 R23 2.13606 -0.00281 0.00000 0.01026 0.01058 2.14664 R24 2.07329 -0.00001 0.00000 -0.00532 -0.00532 2.06797 R25 2.06843 -0.00030 0.00000 -0.00165 -0.00165 2.06678 R26 2.75187 0.00069 0.00000 0.01442 0.01466 2.76653 R27 2.70939 0.00273 0.00000 -0.00699 -0.00783 2.70156 R28 2.07389 0.00045 0.00000 0.00056 0.00056 2.07445 A1 2.09282 0.00193 0.00000 0.01850 0.01533 2.10814 A2 2.06216 -0.00051 0.00000 -0.01040 -0.00909 2.05306 A3 2.12151 -0.00138 0.00000 -0.00358 -0.00254 2.11897 A4 1.89605 -0.00118 0.00000 -0.00900 -0.01071 1.88534 A5 2.40932 0.00103 0.00000 -0.01756 -0.02417 2.38515 A6 2.02310 -0.00004 0.00000 0.00033 0.00124 2.02434 A7 2.03442 0.00006 0.00000 -0.00181 -0.00114 2.03328 A8 1.81256 -0.00026 0.00000 0.01828 0.01937 1.83193 A9 1.51445 0.00171 0.00000 -0.01129 -0.01372 1.50072 A10 1.52802 -0.00124 0.00000 0.04928 0.05361 1.58163 A11 1.27873 0.00048 0.00000 -0.03901 -0.04147 1.23726 A12 2.07690 -0.00013 0.00000 0.00214 0.00215 2.07905 A13 1.41419 0.00028 0.00000 0.00577 0.00857 1.42276 A14 1.52120 0.00346 0.00000 0.03415 0.03579 1.55699 A15 2.36568 -0.00073 0.00000 -0.00324 -0.00172 2.36396 A16 1.76996 0.00029 0.00000 0.00511 0.00423 1.77419 A17 1.60832 -0.00036 0.00000 -0.00204 -0.00419 1.60413 A18 2.11557 0.00284 0.00000 -0.01428 -0.01441 2.10115 A19 1.24936 -0.00234 0.00000 -0.01749 -0.01696 1.23240 A20 2.50533 0.00087 0.00000 -0.03518 -0.03769 2.46764 A21 2.07770 -0.00056 0.00000 0.00132 0.00084 2.07855 A22 1.92282 0.00120 0.00000 -0.00011 0.00049 1.92332 A23 2.17755 -0.00060 0.00000 0.00186 0.00121 2.17876 A24 2.17978 -0.00050 0.00000 -0.00392 -0.00424 2.17554 A25 1.51856 -0.00031 0.00000 -0.00303 0.00131 1.51986 A26 1.87235 -0.00039 0.00000 -0.01598 -0.01389 1.85847 A27 2.68934 -0.00132 0.00000 -0.02628 -0.05744 2.63190 A28 1.64647 0.00218 0.00000 0.09757 0.10442 1.75089 A29 1.83228 0.00018 0.00000 0.03824 0.03695 1.86924 A30 1.26041 -0.00074 0.00000 -0.02674 -0.03524 1.22516 A31 1.78765 -0.00012 0.00000 -0.05234 -0.05409 1.73356 A32 1.84737 0.00106 0.00000 0.07850 0.07214 1.91952 A33 2.02957 -0.00094 0.00000 -0.05326 -0.05229 1.97728 A34 2.31764 -0.00534 0.00000 -0.05683 -0.05352 2.26411 A35 1.75357 0.00042 0.00000 -0.02050 -0.02073 1.73284 A36 1.75615 0.00071 0.00000 0.01287 0.01213 1.76827 A37 1.96623 0.00068 0.00000 0.02546 0.02390 1.99014 A38 1.92305 -0.00210 0.00000 -0.00756 -0.00471 1.91833 A39 1.86505 0.00115 0.00000 -0.03562 -0.03777 1.82728 A40 1.79956 0.00057 0.00000 -0.00924 -0.00955 1.79001 A41 2.05677 -0.00072 0.00000 0.02641 0.02864 2.08542 A42 1.84698 0.00011 0.00000 -0.00107 -0.00205 1.84493 A43 1.81540 -0.00237 0.00000 0.00889 0.00705 1.82245 A44 1.97475 -0.00068 0.00000 -0.01002 -0.01288 1.96187 A45 1.96786 0.00161 0.00000 0.01814 0.01779 1.98565 A46 1.82622 0.00270 0.00000 -0.04286 -0.04148 1.78475 A47 2.02537 -0.00047 0.00000 0.03987 0.03985 2.06521 A48 1.85305 -0.00072 0.00000 -0.01790 -0.01618 1.83686 A49 1.73335 0.00117 0.00000 0.03051 0.03045 1.76380 A50 1.92026 -0.00086 0.00000 -0.00560 -0.00479 1.91547 A51 1.88805 -0.00070 0.00000 0.00584 0.00705 1.89510 A52 2.02604 -0.00005 0.00000 0.00219 0.00211 2.02816 A53 1.80842 0.00226 0.00000 0.00203 0.00020 1.80862 A54 1.86722 0.00000 0.00000 -0.00794 -0.00792 1.85930 A55 1.94148 -0.00038 0.00000 0.00313 0.00269 1.94417 A56 1.88530 -0.00172 0.00000 -0.00805 -0.00932 1.87598 A57 1.83565 0.00191 0.00000 0.00839 0.00778 1.84343 D1 -0.91169 -0.00143 0.00000 -0.05655 -0.05436 -0.96604 D2 -0.88405 -0.00146 0.00000 -0.00045 0.00272 -0.88132 D3 -2.94341 -0.00024 0.00000 -0.07363 -0.07212 -3.01553 D4 0.76144 -0.00001 0.00000 -0.07546 -0.07668 0.68477 D5 2.10774 -0.00120 0.00000 -0.01580 -0.01433 2.09341 D6 2.13538 -0.00123 0.00000 0.04030 0.04275 2.17813 D7 0.07602 -0.00001 0.00000 -0.03288 -0.03209 0.04393 D8 -2.50232 0.00022 0.00000 -0.03471 -0.03665 -2.53896 D9 -0.11669 0.00096 0.00000 0.00191 0.00270 -0.11399 D10 3.10528 -0.00035 0.00000 0.03064 0.03140 3.13668 D11 -3.13186 0.00065 0.00000 -0.03985 -0.03845 3.11288 D12 0.09011 -0.00066 0.00000 -0.01111 -0.00976 0.08035 D13 0.19462 0.00298 0.00000 0.09902 0.09796 0.29258 D14 -1.63386 0.00290 0.00000 0.06034 0.05939 -1.57448 D15 2.35762 0.00217 0.00000 0.10517 0.10482 2.46244 D16 0.52914 0.00209 0.00000 0.06648 0.06624 0.59538 D17 -1.84705 0.00244 0.00000 0.10587 0.10485 -1.74220 D18 2.60765 0.00236 0.00000 0.06718 0.06628 2.67393 D19 1.80794 0.00132 0.00000 -0.13183 -0.13049 1.67746 D20 -2.25256 0.00038 0.00000 -0.07789 -0.07491 -2.32747 D21 -0.13545 0.00059 0.00000 -0.08514 -0.08452 -0.21996 D22 -0.18891 -0.00046 0.00000 0.11278 0.11455 -0.07437 D23 -2.16024 -0.00198 0.00000 0.16272 0.16481 -1.99542 D24 2.01964 -0.00172 0.00000 0.18017 0.18253 2.20217 D25 1.71780 -0.00090 0.00000 0.09671 0.09547 1.81326 D26 -0.25353 -0.00242 0.00000 0.14665 0.14573 -0.10780 D27 -2.35684 -0.00216 0.00000 0.16410 0.16345 -2.19339 D28 2.18261 0.00090 0.00000 0.07702 0.07160 2.25421 D29 0.21129 -0.00062 0.00000 0.12696 0.12187 0.33316 D30 -1.89202 -0.00036 0.00000 0.14441 0.13958 -1.75244 D31 -2.74923 -0.00026 0.00000 0.11155 0.11019 -2.63904 D32 1.56263 -0.00178 0.00000 0.16149 0.16046 1.72308 D33 -0.54068 -0.00152 0.00000 0.17894 0.17817 -0.36251 D34 1.18830 0.00225 0.00000 -0.00660 -0.00544 1.18286 D35 -2.03379 0.00356 0.00000 -0.03506 -0.03377 -2.06755 D36 1.60760 0.00124 0.00000 -0.01860 -0.01942 1.58818 D37 -1.61449 0.00255 0.00000 -0.04705 -0.04774 -1.66224 D38 2.65220 0.00222 0.00000 -0.00268 -0.00216 2.65004 D39 -0.56989 0.00353 0.00000 -0.03114 -0.03049 -0.60038 D40 -0.90996 -0.00067 0.00000 0.00751 0.00829 -0.90168 D41 2.15113 0.00064 0.00000 -0.02095 -0.02004 2.13109 D42 -2.02136 0.00470 0.00000 0.07008 0.07619 -1.94517 D43 -0.09201 0.00541 0.00000 0.06887 0.06817 -0.02384 D44 1.89124 0.00540 0.00000 0.07362 0.07809 1.96933 D45 -2.46259 0.00612 0.00000 0.07242 0.07006 -2.39253 D46 -0.31160 0.00499 0.00000 0.08053 0.08709 -0.22451 D47 1.61776 0.00571 0.00000 0.07932 0.07906 1.69682 D48 -2.50099 -0.00076 0.00000 0.05111 0.05017 -2.45082 D49 -0.50198 -0.00097 0.00000 0.05008 0.04957 -0.45241 D50 1.49673 -0.00126 0.00000 0.02572 0.02519 1.52191 D51 2.27519 -0.00173 0.00000 0.04359 0.04005 2.31523 D52 -2.00899 -0.00194 0.00000 0.04257 0.03945 -1.96953 D53 -0.01028 -0.00224 0.00000 0.01820 0.01506 0.00478 D54 2.02218 -0.00761 0.00000 0.00059 0.00152 2.02370 D55 -2.26199 -0.00782 0.00000 -0.00043 0.00092 -2.26107 D56 -0.26328 -0.00811 0.00000 -0.02480 -0.02347 -0.28675 D57 0.30739 -0.00315 0.00000 0.05759 0.05752 0.36490 D58 2.30640 -0.00336 0.00000 0.05657 0.05692 2.36332 D59 -1.97808 -0.00365 0.00000 0.03220 0.03253 -1.94554 D60 -0.65221 0.00705 0.00000 0.46289 0.45343 -0.19879 D61 -3.07009 0.00271 0.00000 0.08742 0.08295 -2.98714 D62 0.92083 -0.00326 0.00000 -0.07194 -0.07651 0.84432 D63 3.07425 -0.00092 0.00000 0.00554 -0.00085 3.07341 D64 -1.19753 -0.00281 0.00000 -0.03427 -0.03614 -1.23367 D65 0.40088 -0.00845 0.00000 -0.48346 -0.47788 -0.07700 D66 2.55431 -0.00611 0.00000 -0.40598 -0.40222 2.15209 D67 -1.71748 -0.00800 0.00000 -0.44578 -0.43751 -2.15499 D68 2.78991 -0.00374 0.00000 -0.08823 -0.08939 2.70052 D69 -1.33985 -0.00140 0.00000 -0.01075 -0.01373 -1.35358 D70 0.67155 -0.00329 0.00000 -0.05056 -0.04902 0.62253 D71 1.19875 0.00218 0.00000 0.08391 0.08595 1.28470 D72 2.43869 0.00323 0.00000 0.19264 0.20380 2.64249 D73 -0.39868 0.00256 0.00000 0.07943 0.07711 -0.32157 D74 0.17849 -0.00036 0.00000 0.11139 0.10963 0.28812 D75 1.48779 -0.00336 0.00000 0.04825 0.03756 1.52535 D76 -2.70678 0.00228 0.00000 -0.04702 -0.04157 -2.74835 D77 -0.72337 0.00340 0.00000 0.01151 0.00957 -0.71380 D78 1.67682 -0.00206 0.00000 -0.05606 -0.05402 1.62280 D79 -0.84210 0.00260 0.00000 -0.07821 -0.08061 -0.92271 D80 1.23378 0.00196 0.00000 -0.10395 -0.10925 1.12453 D81 -3.01407 0.00264 0.00000 -0.13370 -0.13724 3.13187 D82 -3.07567 0.00119 0.00000 -0.10218 -0.10178 3.10574 D83 -0.99978 0.00055 0.00000 -0.12792 -0.13042 -1.13020 D84 1.03555 0.00123 0.00000 -0.15767 -0.15841 0.87714 D85 1.20737 0.00079 0.00000 -0.10440 -0.10423 1.10313 D86 -2.99994 0.00015 0.00000 -0.13014 -0.13287 -3.13280 D87 -0.96460 0.00084 0.00000 -0.15989 -0.16086 -1.12547 D88 -0.24989 0.00084 0.00000 -0.16308 -0.16655 -0.41644 D89 -2.21463 0.00241 0.00000 -0.14447 -0.14648 -2.36110 D90 1.91752 0.00192 0.00000 -0.15937 -0.16366 1.75386 D91 -2.07633 0.00041 0.00000 -0.08338 -0.08243 -2.15876 D92 -0.06116 0.00040 0.00000 -0.07807 -0.07633 -0.13749 D93 1.99179 0.00104 0.00000 -0.07701 -0.07660 1.91519 D94 2.51962 -0.00138 0.00000 0.05016 0.04976 2.56939 D95 0.48170 -0.00120 0.00000 0.05299 0.05205 0.53375 D96 -1.51877 -0.00225 0.00000 0.05973 0.05995 -1.45883 Item Value Threshold Converged? Maximum Force 0.011391 0.000450 NO RMS Force 0.002703 0.000300 NO Maximum Displacement 0.323816 0.001800 NO RMS Displacement 0.065218 0.001200 NO Predicted change in Energy=-1.228500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634598 0.139159 1.412432 2 6 0 -0.795910 1.061525 0.282104 3 6 0 -1.119571 -1.539736 -0.143587 4 6 0 -0.715814 -1.240320 1.225229 5 1 0 -0.374381 0.563915 2.374224 6 1 0 -0.603954 -1.972267 2.002554 7 6 0 0.632683 0.517274 -1.229649 8 1 0 0.028331 1.274716 -1.691415 9 6 0 0.763645 -0.750390 -0.544762 10 1 0 1.339455 -1.623410 -0.813113 11 1 0 -0.964436 -2.349065 -0.823117 12 1 0 -0.599193 2.103752 0.489605 13 6 0 -2.391494 -0.657236 -0.296181 14 1 0 -3.202482 -1.137177 -0.850987 15 1 0 -2.855360 -0.479333 0.708306 16 6 0 -1.869877 0.695109 -0.753869 17 1 0 -1.425503 0.450782 -1.770343 18 1 0 -2.593386 1.494572 -0.940771 19 6 0 2.441223 0.662361 0.216798 20 1 0 2.571690 1.422745 0.992017 21 8 0 1.804993 1.258842 -0.959073 22 8 0 1.479420 -0.292218 0.672300 23 1 0 3.356026 0.170653 -0.138750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467794 0.000000 3 C 2.339889 2.655660 0.000000 4 C 1.394491 2.488853 1.458193 0.000000 5 H 1.083132 2.191407 3.364524 2.166109 0.000000 6 H 2.192556 3.492948 2.249191 1.073542 2.573530 7 C 2.954583 2.149996 2.912253 3.306661 3.742225 8 H 3.370879 2.149326 3.410952 3.922496 4.146907 9 C 2.564564 2.529615 2.080988 2.358325 3.397496 10 H 3.457830 3.601133 2.549917 2.919885 4.228563 11 H 3.361210 3.589156 1.068102 2.342403 4.365387 12 H 2.170826 1.080736 3.734532 3.426012 2.444059 13 C 2.576876 2.415459 1.555596 2.337216 3.562445 14 H 3.653235 3.451055 2.236289 3.241116 4.614526 15 H 2.410417 2.607149 2.205252 2.328941 3.165265 16 C 2.554966 1.536524 2.435145 2.999096 3.469681 17 H 3.294343 2.232025 2.588840 3.512398 4.277276 18 H 3.348366 2.216726 3.466217 3.961877 4.096254 19 C 3.341251 3.262304 4.202186 3.821520 3.548494 20 H 3.479170 3.460518 4.867371 4.237215 3.365624 21 O 3.581805 2.888625 4.129181 4.167908 4.042705 22 O 2.280998 2.676191 2.996119 2.454319 2.658212 23 H 4.281616 4.267241 4.791287 4.520085 4.515045 6 7 8 9 10 6 H 0.000000 7 C 4.263122 0.000000 8 H 4.958637 1.073400 0.000000 9 C 3.138809 1.446787 2.440605 0.000000 10 H 3.438970 2.292500 3.299938 1.079692 0.000000 11 H 2.873385 3.306351 3.856334 2.370550 2.415489 12 H 4.347754 2.643911 2.416183 3.327667 4.398542 13 C 3.195119 3.375868 3.396273 3.166287 3.888533 14 H 3.948724 4.193934 4.118459 3.996691 4.568047 15 H 2.995456 4.112826 4.141380 3.839381 4.606528 16 C 4.039223 2.553585 2.195024 3.011416 3.959653 17 H 4.558603 2.129061 1.672940 2.781588 3.586580 18 H 4.963867 3.383206 2.735910 4.057873 5.020493 19 C 4.404916 2.320362 3.136607 2.321661 2.738496 20 H 4.757311 3.084708 3.700188 3.217644 3.749128 21 O 5.001432 1.413311 1.921746 2.300668 2.923253 22 O 2.988743 2.233752 3.185607 1.484417 1.999528 23 H 4.985852 2.954117 3.834485 2.780936 2.782083 11 12 13 14 15 11 H 0.000000 12 H 4.656632 0.000000 13 C 2.275179 3.384208 0.000000 14 H 2.545251 4.367828 1.093551 0.000000 15 H 3.068672 3.436633 1.120632 1.727613 0.000000 16 C 3.176730 2.268290 1.520000 2.267717 2.118596 17 H 2.991482 2.919326 2.081826 2.554308 3.008872 18 H 4.176227 2.528612 2.255335 2.702807 2.585419 19 C 4.663542 3.375820 5.035836 6.019129 5.440482 20 H 5.479548 3.281873 5.533442 6.579585 5.757714 21 O 4.550299 2.931323 4.660611 5.552243 5.245979 22 O 3.526942 3.177213 4.006890 4.995455 4.338966 23 H 5.048141 4.446961 5.808974 6.725454 6.302484 16 17 18 19 20 16 C 0.000000 17 H 1.135950 0.000000 18 H 1.094322 1.772467 0.000000 19 C 4.419146 4.352593 5.232574 0.000000 20 H 4.827535 4.955088 5.515328 1.093695 0.000000 21 O 3.723516 3.427423 4.404730 1.463985 2.102722 22 O 3.771812 3.867445 4.731001 1.429605 2.058245 23 H 5.288051 5.059999 6.147480 1.097750 1.860524 21 22 23 21 O 0.000000 22 O 2.274459 0.000000 23 H 2.064652 2.096116 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639009 -0.736444 1.227026 2 6 0 -0.468244 0.709354 1.040137 3 6 0 -1.490375 -0.718076 -0.952405 4 6 0 -1.096668 -1.541775 0.184627 5 1 0 -0.324167 -1.161434 2.172241 6 1 0 -1.240856 -2.603698 0.248024 7 6 0 0.831164 1.013263 -0.645586 8 1 0 0.493157 1.998409 -0.385923 9 6 0 0.558850 -0.360355 -1.009194 10 1 0 0.878213 -0.921351 -1.874657 11 1 0 -1.532426 -0.852346 -2.011200 12 1 0 0.003373 1.239733 1.855161 13 6 0 -2.449654 0.306201 -0.281199 14 1 0 -3.330514 0.550713 -0.881328 15 1 0 -2.900363 -0.141278 0.642078 16 6 0 -1.541461 1.424088 0.204513 17 1 0 -1.127538 1.838623 -0.768735 18 1 0 -1.997242 2.280288 0.711193 19 6 0 2.521742 -0.313323 0.229738 20 1 0 2.817951 -0.347817 1.281993 21 8 0 2.148140 1.054551 -0.134396 22 8 0 1.304835 -1.047414 0.074757 23 1 0 3.278551 -0.634529 -0.497669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1966027 1.0761183 0.9442528 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6123903121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001837 -0.001852 0.000720 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124466254326 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0033 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 -0.000611512 -0.003408385 0.001237737 2 6 0.004353815 -0.011296803 -0.010712809 3 6 0.031331250 0.030453552 0.016886551 4 6 -0.015676743 0.013356932 0.002809074 5 1 0.002037350 -0.000687336 -0.000276624 6 1 0.007155449 -0.000566737 -0.001904018 7 6 0.004807779 0.023949910 0.051114372 8 1 0.000211192 -0.013801882 -0.027641171 9 6 -0.018946041 -0.011829676 -0.015591591 10 1 -0.011629664 -0.003789468 -0.010988640 11 1 -0.003310272 -0.008349295 0.009407283 12 1 0.000291929 -0.000045875 -0.004519542 13 6 0.001101049 -0.006406546 -0.005372146 14 1 0.004597685 0.001973024 -0.008779085 15 1 -0.004880030 -0.006645156 -0.001430470 16 6 0.001849566 -0.005372524 -0.003302601 17 1 -0.007719012 0.012264497 0.002038304 18 1 -0.003741466 -0.002207888 0.005973451 19 6 0.000130894 0.000216178 -0.004090762 20 1 -0.001517531 0.000315906 -0.000374784 21 8 0.002167674 0.004542819 0.005849965 22 8 0.006596220 -0.013032512 -0.001608152 23 1 0.001400419 0.000367265 0.001275657 ------------------------------------------------------------------- Cartesian Forces: Max 0.051114372 RMS 0.011534880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012037197 RMS 0.002893111 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00026 0.00310 0.00658 0.00738 0.00911 Eigenvalues --- 0.01151 0.01312 0.01465 0.01564 0.01732 Eigenvalues --- 0.01830 0.02148 0.02375 0.02524 0.02731 Eigenvalues --- 0.02846 0.03296 0.03770 0.03986 0.04145 Eigenvalues --- 0.04344 0.04583 0.04771 0.05191 0.05716 Eigenvalues --- 0.06026 0.06473 0.06572 0.07173 0.07533 Eigenvalues --- 0.08362 0.08505 0.08890 0.09363 0.09880 Eigenvalues --- 0.10186 0.11370 0.18892 0.19847 0.20944 Eigenvalues --- 0.21127 0.22853 0.23596 0.24429 0.25108 Eigenvalues --- 0.25145 0.26054 0.26465 0.26744 0.27310 Eigenvalues --- 0.27648 0.29102 0.30209 0.30511 0.31958 Eigenvalues --- 0.33153 0.34390 0.41203 0.53266 0.54131 Eigenvalues --- 0.603551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D65 D66 D67 D60 D54 1 0.35397 0.35351 0.31297 -0.30538 0.17930 D55 D45 D47 D56 D44 1 0.17354 -0.17218 -0.16974 0.16762 -0.15993 RFO step: Lambda0=2.759641405D-02 Lambda=-1.19514767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.04264240 RMS(Int)= 0.01990957 Iteration 2 RMS(Cart)= 0.00895847 RMS(Int)= 0.00356081 Iteration 3 RMS(Cart)= 0.00014808 RMS(Int)= 0.00355644 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00355644 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00355644 Iteration 1 RMS(Cart)= 0.00105737 RMS(Int)= 0.00072357 Iteration 2 RMS(Cart)= 0.00042637 RMS(Int)= 0.00080536 Iteration 3 RMS(Cart)= 0.00018775 RMS(Int)= 0.00088979 Iteration 4 RMS(Cart)= 0.00009028 RMS(Int)= 0.00093906 Iteration 5 RMS(Cart)= 0.00004622 RMS(Int)= 0.00096585 Iteration 6 RMS(Cart)= 0.00002450 RMS(Int)= 0.00098025 Iteration 7 RMS(Cart)= 0.00001320 RMS(Int)= 0.00098799 Iteration 8 RMS(Cart)= 0.00000716 RMS(Int)= 0.00099216 Iteration 9 RMS(Cart)= 0.00000390 RMS(Int)= 0.00099442 Iteration 10 RMS(Cart)= 0.00000212 RMS(Int)= 0.00099564 Iteration 11 RMS(Cart)= 0.00000116 RMS(Int)= 0.00099631 Iteration 12 RMS(Cart)= 0.00000063 RMS(Int)= 0.00099667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77373 -0.00179 0.00000 0.00689 0.00694 2.78067 R2 2.63521 -0.01075 0.00000 -0.01990 -0.01597 2.61924 R3 2.04682 -0.00003 0.00000 0.00005 0.00005 2.04688 R4 4.06290 -0.00642 0.00000 0.00000 0.00000 4.06291 R5 4.06164 -0.00356 0.00000 -0.11329 -0.09610 3.96554 R6 2.04230 -0.00086 0.00000 -0.00031 -0.00031 2.04198 R7 2.90361 0.00145 0.00000 0.00788 0.00812 2.91173 R8 2.75559 -0.00269 0.00000 0.00413 0.00688 2.76247 R9 3.93250 -0.01204 0.00000 0.00000 0.00000 3.93250 R10 4.81865 -0.00611 0.00000 0.03760 0.03877 4.85742 R11 2.01842 -0.00014 0.00000 -0.00068 -0.00068 2.01774 R12 2.93965 -0.00407 0.00000 -0.01200 -0.01130 2.92835 R13 2.02870 -0.00025 0.00000 0.00087 0.00087 2.02957 R14 2.02843 0.00693 0.00000 0.01050 0.01199 2.04042 R15 2.73403 0.00186 0.00000 -0.00057 -0.00402 2.73001 R16 2.67077 0.00356 0.00000 0.04392 0.04348 2.71425 R17 3.16140 0.00123 0.00000 0.12620 0.12771 3.28911 R18 2.04032 -0.00103 0.00000 -0.00248 -0.00339 2.03693 R19 2.80514 -0.00242 0.00000 -0.00629 -0.00480 2.80035 R20 2.06651 0.00018 0.00000 0.00202 0.00202 2.06853 R21 2.11769 -0.00032 0.00000 0.00062 0.00062 2.11830 R22 2.87238 -0.00162 0.00000 0.00095 0.00054 2.87292 R23 2.14664 -0.00380 0.00000 -0.00794 -0.00606 2.14057 R24 2.06797 -0.00016 0.00000 0.00277 0.00277 2.07074 R25 2.06678 -0.00023 0.00000 0.00089 0.00089 2.06767 R26 2.76653 -0.00031 0.00000 -0.01858 -0.01820 2.74833 R27 2.70156 0.00292 0.00000 0.00805 0.00854 2.71011 R28 2.07445 0.00059 0.00000 0.00025 0.00025 2.07469 A1 2.10814 0.00063 0.00000 -0.00546 -0.00860 2.09954 A2 2.05306 0.00020 0.00000 -0.00102 0.00064 2.05370 A3 2.11897 -0.00085 0.00000 0.00612 0.00753 2.12650 A4 1.88534 -0.00059 0.00000 0.01370 0.01125 1.89659 A5 2.38515 0.00175 0.00000 0.03082 0.02429 2.40944 A6 2.02434 -0.00044 0.00000 -0.00929 -0.00862 2.01572 A7 2.03328 0.00040 0.00000 -0.00905 -0.00892 2.02437 A8 1.83193 -0.00101 0.00000 0.00012 -0.00069 1.83124 A9 1.50072 0.00272 0.00000 0.01131 0.01190 1.51262 A10 1.58163 -0.00145 0.00000 -0.04197 -0.03686 1.54478 A11 1.23726 0.00068 0.00000 0.04703 0.04444 1.28170 A12 2.07905 -0.00046 0.00000 0.00494 0.00545 2.08450 A13 1.42276 0.00064 0.00000 -0.02704 -0.02566 1.39710 A14 1.55699 0.00337 0.00000 -0.05353 -0.05025 1.50673 A15 2.36396 -0.00102 0.00000 0.00454 0.00641 2.37037 A16 1.77419 0.00060 0.00000 0.00317 0.00211 1.77629 A17 1.60413 -0.00010 0.00000 0.00274 0.00175 1.60588 A18 2.10115 0.00267 0.00000 0.02152 0.02276 2.12392 A19 1.23240 -0.00181 0.00000 0.02402 0.02355 1.25595 A20 2.46764 0.00057 0.00000 0.03545 0.03376 2.50139 A21 2.07855 -0.00078 0.00000 -0.00470 -0.00565 2.07289 A22 1.92332 0.00049 0.00000 -0.00413 -0.00378 1.91954 A23 2.17876 -0.00021 0.00000 0.00594 0.00560 2.18436 A24 2.17554 -0.00005 0.00000 -0.00207 -0.00211 2.17342 A25 1.51986 -0.00044 0.00000 -0.01026 -0.00615 1.51372 A26 1.85847 0.00002 0.00000 0.01375 0.01724 1.87570 A27 2.63190 -0.00360 0.00000 0.10227 0.07340 2.70529 A28 1.75089 0.00266 0.00000 -0.10962 -0.09721 1.65368 A29 1.86924 0.00149 0.00000 -0.03864 -0.03598 1.83325 A30 1.22516 -0.00022 0.00000 0.01742 0.01218 1.23734 A31 1.73356 0.00139 0.00000 -0.00825 -0.00321 1.73035 A32 1.91952 0.00194 0.00000 -0.05764 -0.05991 1.85961 A33 1.97728 -0.00197 0.00000 0.04931 0.04960 2.02688 A34 2.26411 -0.00575 0.00000 0.01302 0.01521 2.27932 A35 1.73284 0.00105 0.00000 0.01643 0.01361 1.74644 A36 1.76827 0.00071 0.00000 -0.03088 -0.02881 1.73946 A37 1.99014 0.00085 0.00000 -0.00081 -0.00187 1.98827 A38 1.91833 -0.00186 0.00000 -0.00997 -0.00771 1.91063 A39 1.82728 0.00050 0.00000 0.02205 0.02049 1.84777 A40 1.79001 0.00043 0.00000 0.00142 0.00101 1.79102 A41 2.08542 -0.00129 0.00000 -0.01488 -0.01410 2.07132 A42 1.84493 0.00120 0.00000 0.00031 0.00076 1.84569 A43 1.82245 -0.00216 0.00000 -0.00923 -0.00986 1.81259 A44 1.96187 -0.00071 0.00000 0.01621 0.01685 1.97872 A45 1.98565 0.00166 0.00000 -0.00096 -0.00137 1.98428 A46 1.78475 0.00211 0.00000 0.02910 0.02691 1.81165 A47 2.06521 -0.00052 0.00000 -0.01465 -0.01380 2.05141 A48 1.83686 -0.00034 0.00000 -0.01519 -0.01393 1.82294 A49 1.76380 0.00073 0.00000 -0.03679 -0.03470 1.72910 A50 1.91547 -0.00079 0.00000 0.00367 0.00451 1.91998 A51 1.89510 -0.00109 0.00000 -0.00576 -0.00440 1.89069 A52 2.02816 -0.00007 0.00000 -0.00282 -0.00290 2.02526 A53 1.80862 0.00220 0.00000 0.00369 0.00215 1.81078 A54 1.85930 -0.00001 0.00000 0.00827 0.00813 1.86743 A55 1.94417 0.00004 0.00000 -0.00578 -0.00652 1.93766 A56 1.87598 -0.00224 0.00000 0.01480 0.01108 1.88706 A57 1.84343 0.00035 0.00000 0.00763 0.00766 1.85109 D1 -0.96604 -0.00211 0.00000 0.06697 0.06682 -0.89922 D2 -0.88132 -0.00142 0.00000 0.00617 0.01070 -0.87062 D3 -3.01553 -0.00012 0.00000 0.06275 0.06502 -2.95050 D4 0.68477 0.00091 0.00000 0.08416 0.08337 0.76814 D5 2.09341 -0.00239 0.00000 0.06253 0.06154 2.15495 D6 2.17813 -0.00170 0.00000 0.00173 0.00542 2.18355 D7 0.04393 -0.00040 0.00000 0.05830 0.05974 0.10367 D8 -2.53896 0.00064 0.00000 0.07972 0.07809 -2.46087 D9 -0.11399 0.00082 0.00000 -0.04389 -0.04365 -0.15764 D10 3.13668 -0.00137 0.00000 -0.04116 -0.04066 3.09602 D11 3.11288 0.00105 0.00000 -0.03891 -0.03778 3.07510 D12 0.08035 -0.00114 0.00000 -0.03618 -0.03478 0.04557 D13 0.29258 0.00407 0.00000 -0.08595 -0.08163 0.21095 D14 -1.57448 0.00264 0.00000 -0.04311 -0.04266 -1.61714 D15 2.46244 0.00264 0.00000 -0.08942 -0.08610 2.37634 D16 0.59538 0.00121 0.00000 -0.04658 -0.04713 0.54826 D17 -1.74220 0.00281 0.00000 -0.08127 -0.07728 -1.81948 D18 2.67393 0.00138 0.00000 -0.03844 -0.03831 2.63562 D19 1.67746 0.00211 0.00000 0.08697 0.08666 1.76411 D20 -2.32747 0.00091 0.00000 0.04041 0.04171 -2.28576 D21 -0.21996 0.00086 0.00000 0.05327 0.05255 -0.16742 D22 -0.07437 -0.00192 0.00000 -0.07844 -0.07661 -0.15097 D23 -1.99542 -0.00291 0.00000 -0.11421 -0.10991 -2.10533 D24 2.20217 -0.00314 0.00000 -0.10560 -0.10309 2.09907 D25 1.81326 -0.00118 0.00000 -0.05822 -0.05896 1.75430 D26 -0.10780 -0.00218 0.00000 -0.09400 -0.09226 -0.20006 D27 -2.19339 -0.00240 0.00000 -0.08538 -0.08544 -2.27883 D28 2.25421 0.00028 0.00000 -0.02709 -0.03313 2.22108 D29 0.33316 -0.00071 0.00000 -0.06287 -0.06644 0.26672 D30 -1.75244 -0.00093 0.00000 -0.05425 -0.05962 -1.81206 D31 -2.63904 -0.00087 0.00000 -0.05141 -0.05258 -2.69163 D32 1.72308 -0.00186 0.00000 -0.08718 -0.08589 1.63720 D33 -0.36251 -0.00208 0.00000 -0.07857 -0.07907 -0.44158 D34 1.18286 0.00105 0.00000 0.03322 0.03504 1.21791 D35 -2.06755 0.00322 0.00000 0.03111 0.03266 -2.03489 D36 1.58818 0.00008 0.00000 0.03632 0.03651 1.62469 D37 -1.66224 0.00225 0.00000 0.03420 0.03413 -1.62811 D38 2.65004 0.00183 0.00000 0.00799 0.00887 2.65891 D39 -0.60038 0.00400 0.00000 0.00588 0.00649 -0.59389 D40 -0.90168 -0.00175 0.00000 0.01552 0.01562 -0.88605 D41 2.13109 0.00042 0.00000 0.01340 0.01324 2.14433 D42 -1.94517 0.00394 0.00000 -0.07697 -0.06955 -2.01472 D43 -0.02384 0.00529 0.00000 -0.06420 -0.06378 -0.08763 D44 1.96933 0.00502 0.00000 -0.08394 -0.07879 1.89054 D45 -2.39253 0.00638 0.00000 -0.07117 -0.07302 -2.46555 D46 -0.22451 0.00483 0.00000 -0.09006 -0.08386 -0.30837 D47 1.69682 0.00618 0.00000 -0.07729 -0.07809 1.61873 D48 -2.45082 -0.00063 0.00000 -0.01271 -0.01273 -2.46356 D49 -0.45241 -0.00080 0.00000 -0.01795 -0.01759 -0.47000 D50 1.52191 0.00002 0.00000 -0.01082 -0.00980 1.51212 D51 2.31523 -0.00219 0.00000 0.01340 0.01247 2.32770 D52 -1.96953 -0.00236 0.00000 0.00816 0.00761 -1.96193 D53 0.00478 -0.00154 0.00000 0.01528 0.01540 0.02019 D54 2.02370 -0.00739 0.00000 0.05487 0.05393 2.07763 D55 -2.26107 -0.00757 0.00000 0.04963 0.04907 -2.21200 D56 -0.28675 -0.00675 0.00000 0.05676 0.05687 -0.22988 D57 0.36490 -0.00362 0.00000 -0.00442 -0.00429 0.36062 D58 2.36332 -0.00379 0.00000 -0.00966 -0.00915 2.35417 D59 -1.94554 -0.00297 0.00000 -0.00253 -0.00135 -1.94690 D60 -0.19879 0.00634 0.00000 -0.36048 -0.36543 -0.56422 D61 -2.98714 0.00201 0.00000 -0.06708 -0.06564 -3.05278 D62 0.84432 -0.00349 0.00000 0.06694 0.06017 0.90449 D63 3.07341 -0.00149 0.00000 0.04561 0.04040 3.11380 D64 -1.23367 -0.00254 0.00000 0.02517 0.02123 -1.21244 D65 -0.07700 -0.00803 0.00000 0.38306 0.38886 0.31186 D66 2.15209 -0.00603 0.00000 0.36173 0.36909 2.52118 D67 -2.15499 -0.00708 0.00000 0.34130 0.34993 -1.80506 D68 2.70052 -0.00354 0.00000 0.07676 0.07527 2.77579 D69 -1.35358 -0.00154 0.00000 0.05543 0.05550 -1.29808 D70 0.62253 -0.00260 0.00000 0.03500 0.03634 0.65887 D71 1.28470 0.00222 0.00000 -0.09443 -0.09166 1.19305 D72 2.64249 0.00310 0.00000 -0.18357 -0.17038 2.47212 D73 -0.32157 0.00223 0.00000 -0.07576 -0.07880 -0.40037 D74 0.28812 -0.00035 0.00000 -0.06601 -0.06629 0.22183 D75 1.52535 -0.00386 0.00000 -0.00293 -0.01624 1.50911 D76 -2.74835 0.00152 0.00000 0.04710 0.05110 -2.69725 D77 -0.71380 0.00357 0.00000 0.00916 0.00899 -0.70481 D78 1.62280 -0.00201 0.00000 0.01772 0.01945 1.64225 D79 -0.92271 0.00284 0.00000 0.04799 0.04518 -0.87753 D80 1.12453 0.00209 0.00000 0.07400 0.07088 1.19542 D81 3.13187 0.00287 0.00000 0.06827 0.06535 -3.08597 D82 3.10574 0.00221 0.00000 0.04022 0.03988 -3.13757 D83 -1.13020 0.00146 0.00000 0.06623 0.06559 -1.06461 D84 0.87714 0.00224 0.00000 0.06050 0.06005 0.93719 D85 1.10313 0.00149 0.00000 0.04664 0.04598 1.14912 D86 -3.13280 0.00074 0.00000 0.07266 0.07169 -3.06112 D87 -1.12547 0.00152 0.00000 0.06693 0.06615 -1.05932 D88 -0.41644 0.00130 0.00000 0.10632 0.10288 -0.31356 D89 -2.36110 0.00296 0.00000 0.09517 0.09261 -2.26849 D90 1.75386 0.00269 0.00000 0.10463 0.10180 1.85567 D91 -2.15876 0.00062 0.00000 0.09188 0.09298 -2.06578 D92 -0.13749 0.00015 0.00000 0.08878 0.09103 -0.04646 D93 1.91519 0.00122 0.00000 0.08752 0.08818 2.00337 D94 2.56939 -0.00194 0.00000 -0.06163 -0.06200 2.50739 D95 0.53375 -0.00166 0.00000 -0.06513 -0.06628 0.46747 D96 -1.45883 -0.00285 0.00000 -0.07418 -0.07399 -1.53282 Item Value Threshold Converged? Maximum Force 0.009654 0.000450 NO RMS Force 0.002611 0.000300 NO Maximum Displacement 0.202511 0.001800 NO RMS Displacement 0.048107 0.001200 NO Predicted change in Energy= 1.304486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649660 0.117614 1.412372 2 6 0 -0.771096 1.040371 0.272639 3 6 0 -1.127672 -1.537299 -0.161030 4 6 0 -0.719331 -1.252296 1.213376 5 1 0 -0.423453 0.543350 2.382328 6 1 0 -0.601171 -1.995314 1.979821 7 6 0 0.617272 0.435454 -1.253467 8 1 0 0.066874 1.281948 -1.636032 9 6 0 0.783218 -0.787050 -0.501815 10 1 0 1.381327 -1.660235 -0.705949 11 1 0 -0.978575 -2.335735 -0.854099 12 1 0 -0.523995 2.071522 0.480726 13 6 0 -2.388990 -0.648969 -0.306813 14 1 0 -3.197699 -1.116659 -0.877297 15 1 0 -2.856605 -0.495841 0.700378 16 6 0 -1.886375 0.718662 -0.740668 17 1 0 -1.501881 0.544269 -1.791791 18 1 0 -2.626573 1.519272 -0.849655 19 6 0 2.441649 0.696431 0.189130 20 1 0 2.508973 1.515724 0.911228 21 8 0 1.834178 1.169345 -1.044754 22 8 0 1.501027 -0.265789 0.685199 23 1 0 3.390066 0.215480 -0.083877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471468 0.000000 3 C 2.332986 2.638105 0.000000 4 C 1.386040 2.478707 1.461835 0.000000 5 H 1.083160 2.195148 3.360609 2.162946 0.000000 6 H 2.188336 3.486937 2.251716 1.074000 2.576512 7 C 2.968642 2.149997 2.851316 3.274190 3.783352 8 H 3.340937 2.098471 3.398636 3.893538 4.114993 9 C 2.556495 2.520940 2.080988 2.327227 3.397689 10 H 3.431172 3.589406 2.570434 2.874541 4.201246 11 H 3.356187 3.565204 1.067743 2.348510 4.367121 12 H 2.168298 1.080570 3.714818 3.409208 2.441620 13 C 2.562912 2.409817 1.549615 2.337251 3.537859 14 H 3.641225 3.444348 2.230469 3.245247 4.590995 15 H 2.398722 2.625311 2.194509 2.324507 3.135140 16 C 2.554663 1.540823 2.449688 3.010807 3.453112 17 H 3.342899 2.245447 2.670644 3.587625 4.311180 18 H 3.315055 2.220739 3.473260 3.946550 4.031361 19 C 3.374543 3.232182 4.225188 3.852065 3.611420 20 H 3.490390 3.375294 4.867841 4.263235 3.421807 21 O 3.648707 2.922262 4.108461 4.181376 4.151344 22 O 2.302441 2.653075 3.040215 2.486394 2.690460 23 H 4.309029 4.257090 4.846457 4.552403 4.553305 6 7 8 9 10 6 H 0.000000 7 C 4.224617 0.000000 8 H 4.925558 1.079743 0.000000 9 C 3.087872 1.444657 2.465836 0.000000 10 H 3.354987 2.296839 3.353995 1.077895 0.000000 11 H 2.879136 3.222687 3.846039 2.372013 2.459143 12 H 4.335020 2.643225 2.335213 3.293270 4.354821 13 C 3.199631 3.333128 3.395075 3.181194 3.923935 14 H 3.959434 4.135767 4.121460 4.012148 4.614360 15 H 2.995393 4.092999 4.143197 3.844266 4.614504 16 C 4.051972 2.571268 2.221295 3.074239 4.042058 17 H 4.635279 2.189164 1.740524 2.942469 3.788374 18 H 4.945756 3.443872 2.815913 4.131196 5.117927 19 C 4.439687 2.340416 3.051819 2.329917 2.734835 20 H 4.810642 3.071062 3.536529 3.205884 3.738123 21 O 5.009396 1.436321 1.866990 2.286216 2.885548 22 O 3.014390 2.243031 3.136941 1.481879 1.973348 23 H 5.007638 3.017402 3.819704 2.824074 2.817856 11 12 13 14 15 11 H 0.000000 12 H 4.627345 0.000000 13 C 2.265827 3.391092 0.000000 14 H 2.532034 4.376920 1.094622 0.000000 15 H 3.054277 3.475726 1.120958 1.729399 0.000000 16 C 3.188465 2.275548 1.520285 2.259788 2.119664 17 H 3.073684 2.907421 2.101413 2.543773 3.021260 18 H 4.192493 2.548671 2.247753 2.697236 2.552684 19 C 4.688314 3.281912 5.038962 6.018871 5.454758 20 H 5.487541 3.113381 5.491773 6.534094 5.734133 21 O 4.498168 2.949915 4.656821 5.529345 5.274636 22 O 3.578064 3.099282 4.032760 5.024282 4.363728 23 H 5.117320 4.368471 5.847603 6.767774 6.335766 16 17 18 19 20 16 C 0.000000 17 H 1.132743 0.000000 18 H 1.095786 1.761585 0.000000 19 C 4.426828 4.415725 5.238607 0.000000 20 H 4.762684 4.933253 5.429047 1.094166 0.000000 21 O 3.760067 3.475352 4.478706 1.454352 2.097902 22 O 3.804831 3.976069 4.751768 1.434127 2.059328 23 H 5.340917 5.191937 6.203727 1.097881 1.859353 21 22 23 21 O 0.000000 22 O 2.272298 0.000000 23 H 2.062505 2.095606 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672113 -0.765822 1.210280 2 6 0 -0.464432 0.680442 1.035894 3 6 0 -1.484104 -0.688594 -0.975477 4 6 0 -1.100988 -1.543885 0.146424 5 1 0 -0.399807 -1.201697 2.163746 6 1 0 -1.239109 -2.608580 0.175112 7 6 0 0.799075 0.992787 -0.675386 8 1 0 0.526388 1.965648 -0.294558 9 6 0 0.576653 -0.399500 -0.990188 10 1 0 0.924867 -0.995771 -1.817875 11 1 0 -1.515564 -0.787975 -2.038119 12 1 0 0.041547 1.179131 1.850097 13 6 0 -2.442653 0.319038 -0.291980 14 1 0 -3.310739 0.589267 -0.901568 15 1 0 -2.913180 -0.162056 0.604513 16 6 0 -1.558908 1.430019 0.252062 17 1 0 -1.171203 1.946954 -0.678298 18 1 0 -2.043582 2.227688 0.826138 19 6 0 2.530458 -0.265121 0.271994 20 1 0 2.773515 -0.223459 1.338008 21 8 0 2.154577 1.056487 -0.204668 22 8 0 1.333228 -1.038331 0.112289 23 1 0 3.326497 -0.630588 -0.389895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1969328 1.0681565 0.9405888 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2713154052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002742 0.002159 -0.001452 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137499231764 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0037 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 0.001785362 0.002824688 0.001830166 2 6 -0.000917884 -0.009753613 -0.009723886 3 6 0.034002315 0.026716655 0.018891265 4 6 -0.017418466 0.006666352 0.001558317 5 1 0.002886807 -0.000557676 -0.000555879 6 1 0.006402542 -0.000631339 -0.001612786 7 6 0.017812759 0.030764375 0.052993145 8 1 -0.007620292 -0.017681653 -0.029879915 9 6 -0.023431594 -0.009811192 -0.019728233 10 1 -0.012314342 -0.006868711 -0.013108469 11 1 -0.002676220 -0.008789820 0.009330206 12 1 -0.000216612 0.000574393 -0.004793806 13 6 -0.000722205 -0.006017553 -0.006948843 14 1 0.004498936 0.001763714 -0.008364983 15 1 -0.005297170 -0.006030957 -0.001667248 16 6 0.004759340 -0.003473659 -0.002351553 17 1 -0.004371043 0.010382608 0.004578564 18 1 -0.002868902 -0.002141101 0.006216561 19 6 -0.000047514 -0.001581840 -0.003577217 20 1 -0.001285109 0.000112474 -0.000163275 21 8 -0.000052697 0.003725314 0.005412289 22 8 0.006141620 -0.010579896 0.000582048 23 1 0.000950370 0.000388436 0.001083532 ------------------------------------------------------------------- Cartesian Forces: Max 0.052993145 RMS 0.012317138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011770047 RMS 0.002621320 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00143 0.00250 0.00401 0.00714 0.00913 Eigenvalues --- 0.01120 0.01219 0.01407 0.01575 0.01698 Eigenvalues --- 0.01877 0.02150 0.02417 0.02510 0.02557 Eigenvalues --- 0.02806 0.03127 0.03597 0.03930 0.04106 Eigenvalues --- 0.04389 0.04583 0.04720 0.05168 0.05715 Eigenvalues --- 0.05948 0.06517 0.06595 0.07209 0.07553 Eigenvalues --- 0.08386 0.08523 0.08887 0.09346 0.09739 Eigenvalues --- 0.10189 0.11375 0.18979 0.19814 0.20936 Eigenvalues --- 0.21121 0.22857 0.23686 0.24429 0.25109 Eigenvalues --- 0.25145 0.26062 0.26491 0.26756 0.27377 Eigenvalues --- 0.27657 0.29162 0.30367 0.30547 0.31993 Eigenvalues --- 0.33072 0.34419 0.41084 0.52985 0.54007 Eigenvalues --- 0.602221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D65 D67 D66 D60 D45 1 0.40875 0.39687 0.37893 -0.37592 -0.13480 D54 D47 D55 D56 A31 1 0.13467 -0.13406 0.12890 0.12463 -0.12017 RFO step: Lambda0=2.509991318D-02 Lambda=-1.30017074D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.01673268 RMS(Int)= 0.01335637 Iteration 2 RMS(Cart)= 0.00379012 RMS(Int)= 0.00336554 Iteration 3 RMS(Cart)= 0.00013037 RMS(Int)= 0.00336118 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00336118 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00336118 Iteration 1 RMS(Cart)= 0.00071946 RMS(Int)= 0.00056396 Iteration 2 RMS(Cart)= 0.00030225 RMS(Int)= 0.00062842 Iteration 3 RMS(Cart)= 0.00013956 RMS(Int)= 0.00069718 Iteration 4 RMS(Cart)= 0.00006938 RMS(Int)= 0.00073805 Iteration 5 RMS(Cart)= 0.00003599 RMS(Int)= 0.00076037 Iteration 6 RMS(Cart)= 0.00001903 RMS(Int)= 0.00077230 Iteration 7 RMS(Cart)= 0.00001014 RMS(Int)= 0.00077866 Iteration 8 RMS(Cart)= 0.00000542 RMS(Int)= 0.00078203 Iteration 9 RMS(Cart)= 0.00000290 RMS(Int)= 0.00078383 Iteration 10 RMS(Cart)= 0.00000155 RMS(Int)= 0.00078478 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00078529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78067 -0.00195 0.00000 -0.00077 -0.00085 2.77982 R2 2.61924 -0.00403 0.00000 0.01351 0.01689 2.63612 R3 2.04688 -0.00011 0.00000 -0.00061 -0.00061 2.04626 R4 4.06291 -0.00555 0.00000 0.00000 0.00000 4.06291 R5 3.96554 -0.00334 0.00000 -0.03439 -0.02228 3.94326 R6 2.04198 -0.00042 0.00000 -0.00063 -0.00063 2.04135 R7 2.91173 -0.00147 0.00000 -0.00850 -0.00751 2.90422 R8 2.76247 -0.00311 0.00000 -0.00212 0.00046 2.76293 R9 3.93250 -0.01177 0.00000 0.00000 0.00000 3.93250 R10 4.85742 -0.00700 0.00000 -0.01790 -0.01938 4.83804 R11 2.01774 0.00014 0.00000 0.00245 0.00245 2.02019 R12 2.92835 -0.00201 0.00000 -0.00387 -0.00405 2.92429 R13 2.02957 -0.00001 0.00000 0.00106 0.00106 2.03063 R14 2.04042 0.00365 0.00000 -0.00850 -0.00284 2.03758 R15 2.73001 0.00085 0.00000 -0.02812 -0.02944 2.70057 R16 2.71425 0.00129 0.00000 0.04205 0.04082 2.75507 R17 3.28911 -0.00034 0.00000 0.17026 0.16813 3.45725 R18 2.03693 0.00143 0.00000 -0.00693 -0.00732 2.02960 R19 2.80035 -0.00130 0.00000 -0.01186 -0.01004 2.79031 R20 2.06853 0.00028 0.00000 0.00032 0.00032 2.06886 R21 2.11830 -0.00011 0.00000 0.00095 0.00095 2.11926 R22 2.87292 -0.00001 0.00000 0.01093 0.00837 2.88130 R23 2.14057 -0.00351 0.00000 0.00123 0.00257 2.14314 R24 2.07074 -0.00024 0.00000 -0.00181 -0.00181 2.06892 R25 2.06767 -0.00010 0.00000 0.00136 0.00136 2.06903 R26 2.74833 -0.00010 0.00000 -0.01619 -0.01625 2.73207 R27 2.71011 0.00118 0.00000 0.00276 0.00401 2.71411 R28 2.07469 0.00038 0.00000 0.00045 0.00045 2.07514 A1 2.09954 0.00026 0.00000 -0.00418 -0.00662 2.09292 A2 2.05370 0.00015 0.00000 0.00588 0.00715 2.06085 A3 2.12650 -0.00043 0.00000 -0.00214 -0.00104 2.12546 A4 1.89659 -0.00058 0.00000 -0.00757 -0.00855 1.88805 A5 2.40944 0.00100 0.00000 -0.00432 -0.00981 2.39963 A6 2.01572 -0.00017 0.00000 0.00841 0.00822 2.02394 A7 2.02437 0.00039 0.00000 0.00008 0.00019 2.02456 A8 1.83124 -0.00042 0.00000 0.00531 0.00143 1.83268 A9 1.51262 0.00144 0.00000 -0.00482 -0.00135 1.51128 A10 1.54478 -0.00147 0.00000 -0.05197 -0.04741 1.49737 A11 1.28170 0.00085 0.00000 0.05635 0.05397 1.33567 A12 2.08450 -0.00042 0.00000 -0.00552 -0.00440 2.08010 A13 1.39710 0.00140 0.00000 0.01517 0.01573 1.41283 A14 1.50673 0.00416 0.00000 0.02266 0.02437 1.53110 A15 2.37037 -0.00107 0.00000 -0.00273 -0.00091 2.36946 A16 1.77629 -0.00017 0.00000 -0.01028 -0.01146 1.76483 A17 1.60588 -0.00007 0.00000 -0.01611 -0.01652 1.58936 A18 2.12392 0.00134 0.00000 0.01591 0.01773 2.14165 A19 1.25595 -0.00255 0.00000 -0.02186 -0.02257 1.23338 A20 2.50139 0.00039 0.00000 0.01275 0.01402 2.51542 A21 2.07289 0.00012 0.00000 0.00839 0.00737 2.08026 A22 1.91954 0.00033 0.00000 -0.00003 0.00051 1.92006 A23 2.18436 -0.00011 0.00000 0.00064 0.00000 2.18436 A24 2.17342 0.00003 0.00000 0.00297 0.00249 2.17591 A25 1.51372 0.00048 0.00000 0.03177 0.03480 1.54852 A26 1.87570 -0.00088 0.00000 0.00405 0.00853 1.88423 A27 2.70529 -0.00070 0.00000 0.10651 0.08508 2.79037 A28 1.65368 0.00084 0.00000 -0.11097 -0.09704 1.55664 A29 1.83325 0.00101 0.00000 -0.04726 -0.04166 1.79159 A30 1.23734 -0.00084 0.00000 -0.02549 -0.02655 1.21079 A31 1.73035 -0.00045 0.00000 -0.10745 -0.09507 1.63528 A32 1.85961 0.00231 0.00000 -0.04296 -0.04030 1.81930 A33 2.02688 -0.00247 0.00000 -0.00319 -0.00356 2.02332 A34 2.27932 -0.00495 0.00000 0.01509 0.01478 2.29411 A35 1.74644 0.00121 0.00000 0.03082 0.02569 1.77214 A36 1.73946 0.00126 0.00000 0.01514 0.01708 1.75655 A37 1.98827 0.00012 0.00000 0.00121 0.00053 1.98880 A38 1.91063 -0.00082 0.00000 -0.00665 -0.00489 1.90574 A39 1.84777 0.00034 0.00000 0.00874 0.00730 1.85507 A40 1.79102 0.00028 0.00000 -0.00186 -0.00221 1.78881 A41 2.07132 -0.00054 0.00000 -0.00185 -0.00153 2.06979 A42 1.84569 0.00058 0.00000 -0.00123 -0.00044 1.84524 A43 1.81259 -0.00088 0.00000 -0.00244 -0.00179 1.81081 A44 1.97872 -0.00063 0.00000 -0.00813 -0.00604 1.97268 A45 1.98428 0.00066 0.00000 0.00875 0.00744 1.99171 A46 1.81165 0.00145 0.00000 -0.00065 -0.00496 1.80669 A47 2.05141 -0.00076 0.00000 0.00217 0.00293 2.05434 A48 1.82294 0.00019 0.00000 -0.00113 0.00079 1.82373 A49 1.72910 0.00099 0.00000 -0.01727 -0.01596 1.71314 A50 1.91998 -0.00049 0.00000 0.01268 0.01309 1.93307 A51 1.89069 -0.00120 0.00000 -0.00321 -0.00224 1.88846 A52 2.02526 0.00000 0.00000 -0.00301 -0.00306 2.02219 A53 1.81078 0.00201 0.00000 -0.00515 -0.00556 1.80522 A54 1.86743 -0.00006 0.00000 0.00192 0.00167 1.86910 A55 1.93766 0.00000 0.00000 -0.00312 -0.00393 1.93372 A56 1.88706 -0.00157 0.00000 0.01709 0.01302 1.90009 A57 1.85109 -0.00051 0.00000 -0.00899 -0.00690 1.84420 D1 -0.89922 -0.00141 0.00000 0.02101 0.01697 -0.88226 D2 -0.87062 -0.00223 0.00000 -0.07632 -0.07004 -0.94066 D3 -2.95050 -0.00035 0.00000 0.01436 0.01611 -2.93439 D4 0.76814 0.00013 0.00000 0.01142 0.01100 0.77914 D5 2.15495 -0.00156 0.00000 0.01530 0.01071 2.16566 D6 2.18355 -0.00238 0.00000 -0.08204 -0.07630 2.10725 D7 0.10367 -0.00050 0.00000 0.00865 0.00985 0.11352 D8 -2.46087 -0.00001 0.00000 0.00570 0.00474 -2.45613 D9 -0.15764 0.00150 0.00000 0.01405 0.01397 -0.14366 D10 3.09602 -0.00085 0.00000 -0.02027 -0.01984 3.07618 D11 3.07510 0.00162 0.00000 0.01961 0.02007 3.09517 D12 0.04557 -0.00073 0.00000 -0.01472 -0.01375 0.03182 D13 0.21095 0.00377 0.00000 -0.03521 -0.02676 0.18418 D14 -1.61714 0.00258 0.00000 0.00440 0.00558 -1.61156 D15 2.37634 0.00300 0.00000 -0.02624 -0.02085 2.35549 D16 0.54826 0.00181 0.00000 0.01336 0.01149 0.55975 D17 -1.81948 0.00292 0.00000 -0.03284 -0.02566 -1.84514 D18 2.63562 0.00173 0.00000 0.00676 0.00668 2.64230 D19 1.76411 0.00228 0.00000 0.07035 0.06688 1.83100 D20 -2.28576 0.00079 0.00000 0.00888 0.01013 -2.27563 D21 -0.16742 0.00069 0.00000 0.01000 0.00984 -0.15758 D22 -0.15097 -0.00139 0.00000 -0.02864 -0.02776 -0.17874 D23 -2.10533 -0.00232 0.00000 -0.02291 -0.01832 -2.12365 D24 2.09907 -0.00259 0.00000 -0.02185 -0.02034 2.07874 D25 1.75430 -0.00129 0.00000 -0.03948 -0.03796 1.71634 D26 -0.20006 -0.00222 0.00000 -0.03375 -0.02852 -0.22857 D27 -2.27883 -0.00249 0.00000 -0.03268 -0.03053 -2.30937 D28 2.22108 0.00008 0.00000 -0.01128 -0.01579 2.20529 D29 0.26672 -0.00084 0.00000 -0.00555 -0.00635 0.26037 D30 -1.81206 -0.00112 0.00000 -0.00448 -0.00837 -1.82042 D31 -2.69163 -0.00099 0.00000 -0.03663 -0.03748 -2.72911 D32 1.63720 -0.00192 0.00000 -0.03090 -0.02804 1.60916 D33 -0.44158 -0.00219 0.00000 -0.02983 -0.03005 -0.47163 D34 1.21791 0.00005 0.00000 0.00471 0.00620 1.22411 D35 -2.03489 0.00237 0.00000 0.03859 0.03962 -1.99527 D36 1.62469 -0.00005 0.00000 0.00290 0.00415 1.62884 D37 -1.62811 0.00227 0.00000 0.03678 0.03757 -1.59054 D38 2.65891 0.00176 0.00000 -0.00201 -0.00107 2.65784 D39 -0.59389 0.00408 0.00000 0.03188 0.03235 -0.56154 D40 -0.88605 -0.00153 0.00000 -0.01452 -0.01491 -0.90096 D41 2.14433 0.00079 0.00000 0.01936 0.01851 2.16285 D42 -2.01472 0.00360 0.00000 0.00125 0.00706 -2.00766 D43 -0.08763 0.00531 0.00000 0.01004 0.01130 -0.07633 D44 1.89054 0.00487 0.00000 0.00255 0.00660 1.89713 D45 -2.46555 0.00658 0.00000 0.01135 0.01083 -2.45472 D46 -0.30837 0.00412 0.00000 -0.00326 0.00162 -0.30675 D47 1.61873 0.00583 0.00000 0.00553 0.00586 1.62459 D48 -2.46356 -0.00055 0.00000 0.00738 0.00783 -2.45573 D49 -0.47000 -0.00066 0.00000 0.00149 0.00226 -0.46774 D50 1.51212 -0.00020 0.00000 0.00144 0.00317 1.51529 D51 2.32770 -0.00232 0.00000 -0.00696 -0.00666 2.32104 D52 -1.96193 -0.00244 0.00000 -0.01285 -0.01223 -1.97416 D53 0.02019 -0.00197 0.00000 -0.01290 -0.01131 0.00887 D54 2.07763 -0.00769 0.00000 -0.02315 -0.02507 2.05257 D55 -2.21200 -0.00780 0.00000 -0.02904 -0.03064 -2.24263 D56 -0.22988 -0.00734 0.00000 -0.02909 -0.02972 -0.25960 D57 0.36062 -0.00346 0.00000 -0.00469 -0.00452 0.35610 D58 2.35417 -0.00358 0.00000 -0.01058 -0.01009 2.34408 D59 -1.94690 -0.00312 0.00000 -0.01063 -0.00917 -1.95607 D60 -0.56422 0.00725 0.00000 -0.31594 -0.31805 -0.88227 D61 -3.05278 0.00243 0.00000 -0.04696 -0.04127 -3.09405 D62 0.90449 -0.00236 0.00000 0.01199 0.00651 0.91100 D63 3.11380 -0.00140 0.00000 -0.04225 -0.04528 3.06852 D64 -1.21244 -0.00107 0.00000 0.01818 0.01491 -1.19753 D65 0.31186 -0.00803 0.00000 0.30363 0.30847 0.62033 D66 2.52118 -0.00707 0.00000 0.24939 0.25668 2.77786 D67 -1.80506 -0.00674 0.00000 0.30982 0.31687 -1.48819 D68 2.77579 -0.00313 0.00000 0.02346 0.02234 2.79812 D69 -1.29808 -0.00216 0.00000 -0.03079 -0.02946 -1.32754 D70 0.65887 -0.00183 0.00000 0.02964 0.03073 0.68960 D71 1.19305 0.00236 0.00000 -0.02468 -0.02183 1.17121 D72 2.47212 0.00301 0.00000 -0.07555 -0.06539 2.40673 D73 -0.40037 0.00175 0.00000 -0.04508 -0.04798 -0.44835 D74 0.22183 -0.00057 0.00000 -0.01097 -0.01135 0.21047 D75 1.50911 -0.00270 0.00000 0.04420 0.03277 1.54188 D76 -2.69725 0.00026 0.00000 0.01950 0.02068 -2.67657 D77 -0.70481 0.00272 0.00000 -0.01385 -0.01295 -0.71776 D78 1.64225 -0.00168 0.00000 0.02172 0.02283 1.66508 D79 -0.87753 0.00179 0.00000 0.01598 0.01321 -0.86432 D80 1.19542 0.00133 0.00000 0.00566 0.00374 1.19916 D81 -3.08597 0.00217 0.00000 0.00492 0.00279 -3.08318 D82 -3.13757 0.00175 0.00000 0.00756 0.00681 -3.13075 D83 -1.06461 0.00129 0.00000 -0.00276 -0.00266 -1.06728 D84 0.93719 0.00213 0.00000 -0.00350 -0.00361 0.93357 D85 1.14912 0.00127 0.00000 0.01184 0.01078 1.15989 D86 -3.06112 0.00081 0.00000 0.00153 0.00131 -3.05981 D87 -1.05932 0.00165 0.00000 0.00078 0.00035 -1.05896 D88 -0.31356 0.00111 0.00000 0.02164 0.02093 -0.29263 D89 -2.26849 0.00160 0.00000 0.02845 0.02841 -2.24008 D90 1.85567 0.00169 0.00000 0.02683 0.02708 1.88275 D91 -2.06578 0.00048 0.00000 0.04944 0.05030 -2.01548 D92 -0.04646 -0.00008 0.00000 0.04871 0.05063 0.00416 D93 2.00337 0.00084 0.00000 0.04358 0.04429 2.04766 D94 2.50739 -0.00151 0.00000 -0.02381 -0.02387 2.48352 D95 0.46747 -0.00141 0.00000 -0.03433 -0.03508 0.43239 D96 -1.53282 -0.00242 0.00000 -0.03241 -0.03233 -1.56514 Item Value Threshold Converged? Maximum Force 0.008351 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.120739 0.001800 NO RMS Displacement 0.020398 0.001200 NO Predicted change in Energy= 6.823881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664525 0.135629 1.415911 2 6 0 -0.786129 1.050335 0.270300 3 6 0 -1.116943 -1.529941 -0.165454 4 6 0 -0.731090 -1.243247 1.215343 5 1 0 -0.436195 0.560537 2.385370 6 1 0 -0.596000 -1.986822 1.979236 7 6 0 0.588806 0.405587 -1.251653 8 1 0 0.130767 1.323323 -1.584161 9 6 0 0.800027 -0.795695 -0.506957 10 1 0 1.377191 -1.674881 -0.724743 11 1 0 -0.954917 -2.330162 -0.855552 12 1 0 -0.529636 2.082415 0.459871 13 6 0 -2.385283 -0.655028 -0.308635 14 1 0 -3.189615 -1.128636 -0.880751 15 1 0 -2.854122 -0.517476 0.700795 16 6 0 -1.904823 0.728362 -0.733077 17 1 0 -1.521110 0.563714 -1.787515 18 1 0 -2.655467 1.518799 -0.834993 19 6 0 2.444939 0.690670 0.180977 20 1 0 2.491855 1.515523 0.899441 21 8 0 1.842131 1.125089 -1.059224 22 8 0 1.516833 -0.285768 0.678967 23 1 0 3.404813 0.221927 -0.073546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471020 0.000000 3 C 2.340838 2.637640 0.000000 4 C 1.394976 2.481261 1.462080 0.000000 5 H 1.082835 2.199063 3.367524 2.170153 0.000000 6 H 2.197005 3.490120 2.253845 1.074563 2.584477 7 C 2.959664 2.149997 2.799228 3.247591 3.781875 8 H 3.323181 2.086682 3.422079 3.894522 4.081723 9 C 2.590308 2.554965 2.080989 2.347538 3.425371 10 H 3.468278 3.618959 2.560179 2.897428 4.237719 11 H 3.365114 3.567042 1.069037 2.349487 4.373647 12 H 2.173058 1.080238 3.712826 3.416335 2.456092 13 C 2.561290 2.408469 1.547469 2.324837 3.540368 14 H 3.639931 3.442322 2.229050 3.232815 4.593710 15 H 2.394216 2.630580 2.189353 2.301906 3.137878 16 C 2.551042 1.536850 2.458228 3.010188 3.451049 17 H 3.343491 2.238660 2.679147 3.592548 4.311615 18 H 3.308107 2.221611 3.479965 3.941573 4.026682 19 C 3.391445 3.252251 4.211666 3.859677 3.630044 20 H 3.483329 3.370074 4.840689 4.254172 3.419570 21 O 3.659050 2.946349 4.074816 4.171826 4.168299 22 O 2.340723 2.693661 3.032786 2.501524 2.728069 23 H 4.334218 4.285847 4.850130 4.573145 4.573212 6 7 8 9 10 6 H 0.000000 7 C 4.191185 0.000000 8 H 4.917626 1.078240 0.000000 9 C 3.090118 1.429078 2.469517 0.000000 10 H 3.361888 2.286380 3.358780 1.074019 0.000000 11 H 2.877973 3.166117 3.880404 2.357103 2.425950 12 H 4.344141 2.644235 2.278249 3.314555 4.376822 13 C 3.195240 3.295359 3.445482 3.194576 3.920390 14 H 3.955104 4.094859 4.187102 4.020922 4.602004 15 H 2.982031 4.064216 4.185585 3.858610 4.612565 16 C 4.054859 2.567351 2.285158 3.112891 4.067832 17 H 4.642142 2.182636 1.829497 2.979178 3.813259 18 H 4.944761 3.455163 2.891809 4.171921 5.145297 19 C 4.432833 2.361976 2.978481 2.321265 2.748862 20 H 4.792413 3.079084 3.432194 3.190919 3.749550 21 O 4.986052 1.457922 1.801007 2.253972 2.857950 22 O 3.008047 2.250888 3.103562 1.476567 1.979782 23 H 5.009889 3.058033 3.770200 2.829896 2.851874 11 12 13 14 15 11 H 0.000000 12 H 4.624071 0.000000 13 C 2.269612 3.395235 0.000000 14 H 2.537355 4.379909 1.094793 0.000000 15 H 3.052052 3.495813 1.121463 1.728398 0.000000 16 C 3.204978 2.268859 1.524717 2.262949 2.123504 17 H 3.092515 2.887943 2.102193 2.543654 3.022843 18 H 4.207944 2.552154 2.252904 2.701170 2.558226 19 C 4.664637 3.295881 5.038022 6.015425 5.459842 20 H 5.454313 3.105479 5.473318 6.514580 5.722938 21 O 4.450137 2.974794 4.647928 5.516303 5.277355 22 O 3.555818 3.137567 4.042056 5.029294 4.377147 23 H 5.111941 4.384728 5.860847 6.779534 6.349850 16 17 18 19 20 16 C 0.000000 17 H 1.134101 0.000000 18 H 1.094826 1.762456 0.000000 19 C 4.444923 4.429517 5.266130 0.000000 20 H 4.755577 4.922354 5.431684 1.094885 0.000000 21 O 3.781987 3.486681 4.520362 1.445750 2.100225 22 O 3.837975 4.004279 4.791306 1.436247 2.060078 23 H 5.374355 5.226780 6.244091 1.098117 1.858383 21 22 23 21 O 0.000000 22 O 2.262220 0.000000 23 H 2.056511 2.094874 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684737 -0.746715 1.231537 2 6 0 -0.489905 0.698409 1.037746 3 6 0 -1.453285 -0.702098 -0.979089 4 6 0 -1.095458 -1.542904 0.162261 5 1 0 -0.416224 -1.173189 2.189948 6 1 0 -1.208193 -2.611073 0.193754 7 6 0 0.764124 0.980954 -0.685643 8 1 0 0.583489 1.947628 -0.243473 9 6 0 0.606634 -0.406855 -0.988047 10 1 0 0.947381 -0.996566 -1.818499 11 1 0 -1.461543 -0.816585 -2.041946 12 1 0 0.014068 1.219279 1.838758 13 6 0 -2.437783 0.293097 -0.319536 14 1 0 -3.299343 0.546747 -0.945593 15 1 0 -2.918321 -0.196877 0.567419 16 6 0 -1.587081 1.425725 0.244574 17 1 0 -1.192720 1.947724 -0.681807 18 1 0 -2.097561 2.214240 0.806979 19 6 0 2.534504 -0.237842 0.293756 20 1 0 2.748634 -0.174381 1.365621 21 8 0 2.146660 1.053256 -0.228581 22 8 0 1.353964 -1.036886 0.118664 23 1 0 3.353269 -0.608532 -0.337176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1902633 1.0634874 0.9410661 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0185160822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005707 0.002973 -0.003930 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144154471770 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0039 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 0.001905515 -0.003863354 -0.002408477 2 6 -0.001066142 -0.011699382 -0.005492559 3 6 0.031686541 0.023671498 0.022670241 4 6 -0.013049045 0.013353303 -0.000375939 5 1 0.002844079 -0.000774040 -0.001038047 6 1 0.005893229 0.000167320 -0.001744172 7 6 0.030799908 0.038575238 0.050550294 8 1 -0.018138071 -0.016137450 -0.032200471 9 6 -0.031601735 -0.016872218 -0.013482836 10 1 -0.011134817 -0.007847904 -0.012447926 11 1 -0.003587967 -0.008424685 0.009701438 12 1 0.000076926 0.000671371 -0.003911961 13 6 -0.001552938 -0.003290228 -0.008222071 14 1 0.004644596 0.001973293 -0.008509586 15 1 -0.005707505 -0.005596744 -0.002108228 16 6 0.006653695 -0.007157244 -0.004868412 17 1 -0.004795491 0.010549220 0.004849777 18 1 -0.002867570 -0.002197533 0.006456295 19 6 0.000833536 -0.001930525 -0.002474170 20 1 -0.001450206 0.000087109 -0.000604876 21 8 0.002822699 0.007086770 0.004950919 22 8 0.005716219 -0.010688294 -0.000512803 23 1 0.001074545 0.000344477 0.001223571 ------------------------------------------------------------------- Cartesian Forces: Max 0.050550294 RMS 0.013247528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012269237 RMS 0.002877139 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00309 0.00089 0.00406 0.00707 0.00914 Eigenvalues --- 0.01124 0.01227 0.01436 0.01554 0.01738 Eigenvalues --- 0.01866 0.02092 0.02234 0.02506 0.02540 Eigenvalues --- 0.02773 0.03191 0.03553 0.03929 0.04119 Eigenvalues --- 0.04435 0.04573 0.04716 0.05180 0.05715 Eigenvalues --- 0.05922 0.06518 0.06615 0.07214 0.07530 Eigenvalues --- 0.08361 0.08508 0.08872 0.09528 0.09713 Eigenvalues --- 0.10205 0.11413 0.18873 0.19902 0.20901 Eigenvalues --- 0.21069 0.22866 0.23731 0.24461 0.25109 Eigenvalues --- 0.25145 0.26070 0.26499 0.26760 0.27403 Eigenvalues --- 0.27673 0.29194 0.30429 0.30552 0.31968 Eigenvalues --- 0.33085 0.34434 0.41012 0.53028 0.54019 Eigenvalues --- 0.601901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D65 D67 D60 D66 R17 1 0.47784 0.46112 -0.44744 0.42456 0.14888 A28 A31 A27 R5 D6 1 -0.13976 -0.13689 0.12776 0.10309 -0.08497 RFO step: Lambda0=1.197578755D-02 Lambda=-2.49154645D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.03483713 RMS(Int)= 0.00518320 Iteration 2 RMS(Cart)= 0.00407363 RMS(Int)= 0.00242293 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00242288 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00242288 Iteration 1 RMS(Cart)= 0.00034248 RMS(Int)= 0.00023562 Iteration 2 RMS(Cart)= 0.00013092 RMS(Int)= 0.00026207 Iteration 3 RMS(Cart)= 0.00005466 RMS(Int)= 0.00028774 Iteration 4 RMS(Cart)= 0.00002523 RMS(Int)= 0.00030187 Iteration 5 RMS(Cart)= 0.00001258 RMS(Int)= 0.00030917 Iteration 6 RMS(Cart)= 0.00000654 RMS(Int)= 0.00031293 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00031487 Iteration 8 RMS(Cart)= 0.00000184 RMS(Int)= 0.00031589 Iteration 9 RMS(Cart)= 0.00000098 RMS(Int)= 0.00031642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77982 -0.00396 0.00000 -0.01938 -0.01955 2.76027 R2 2.63612 -0.01047 0.00000 -0.02352 -0.02187 2.61425 R3 2.04626 -0.00063 0.00000 0.00248 0.00248 2.04874 R4 4.06291 -0.00797 0.00000 0.00000 0.00000 4.06290 R5 3.94326 -0.00147 0.00000 0.05724 0.06291 4.00616 R6 2.04135 -0.00003 0.00000 0.00157 0.00157 2.04293 R7 2.90422 -0.00041 0.00000 -0.00659 -0.00598 2.89825 R8 2.76293 -0.00527 0.00000 -0.01465 -0.01313 2.74980 R9 3.93250 -0.01227 0.00000 0.00000 0.00000 3.93250 R10 4.83804 -0.00649 0.00000 -0.04297 -0.04377 4.79427 R11 2.02019 -0.00050 0.00000 0.00235 0.00235 2.02254 R12 2.92429 -0.00100 0.00000 -0.01341 -0.01411 2.91018 R13 2.03063 -0.00061 0.00000 0.00258 0.00258 2.03321 R14 2.03758 0.00443 0.00000 0.01640 0.02101 2.05859 R15 2.70057 0.00740 0.00000 -0.00456 -0.00606 2.69451 R16 2.75507 0.00502 0.00000 0.05492 0.05403 2.80911 R17 3.45725 -0.00016 0.00000 0.17226 0.17108 3.62833 R18 2.02960 0.00272 0.00000 -0.01286 -0.01131 2.01829 R19 2.79031 -0.00193 0.00000 -0.02381 -0.02296 2.76735 R20 2.06886 0.00018 0.00000 0.00537 0.00537 2.07423 R21 2.11926 -0.00020 0.00000 -0.00007 -0.00007 2.11919 R22 2.88130 -0.00139 0.00000 0.00366 0.00275 2.88405 R23 2.14314 -0.00398 0.00000 -0.01964 -0.02061 2.12253 R24 2.06892 -0.00022 0.00000 0.00340 0.00340 2.07233 R25 2.06903 -0.00039 0.00000 0.00104 0.00104 2.07007 R26 2.73207 0.00134 0.00000 -0.02223 -0.02163 2.71045 R27 2.71411 0.00229 0.00000 0.00590 0.00724 2.72135 R28 2.07514 0.00051 0.00000 0.00058 0.00058 2.07572 A1 2.09292 0.00255 0.00000 0.01038 0.00814 2.10106 A2 2.06085 -0.00102 0.00000 -0.00385 -0.00276 2.05809 A3 2.12546 -0.00150 0.00000 -0.00799 -0.00701 2.11845 A4 1.88805 -0.00087 0.00000 -0.02604 -0.02603 1.86202 A5 2.39963 0.00091 0.00000 -0.03201 -0.03563 2.36400 A6 2.02394 -0.00008 0.00000 0.00156 -0.00029 2.02365 A7 2.02456 0.00048 0.00000 0.02296 0.02389 2.04845 A8 1.83268 -0.00037 0.00000 -0.00409 -0.00744 1.82524 A9 1.51128 0.00098 0.00000 -0.00725 -0.00374 1.50754 A10 1.49737 -0.00172 0.00000 -0.04785 -0.04497 1.45240 A11 1.33567 0.00052 0.00000 0.04588 0.04378 1.37945 A12 2.08010 -0.00020 0.00000 -0.00208 -0.00170 2.07841 A13 1.41283 -0.00053 0.00000 -0.00627 -0.00586 1.40697 A14 1.53110 0.00262 0.00000 0.02587 0.02710 1.55820 A15 2.36946 -0.00106 0.00000 -0.02221 -0.02170 2.34776 A16 1.76483 0.00078 0.00000 0.02223 0.02235 1.78718 A17 1.58936 0.00098 0.00000 0.02145 0.02085 1.61021 A18 2.14165 0.00057 0.00000 -0.01786 -0.01651 2.12514 A19 1.23338 -0.00177 0.00000 -0.00558 -0.00488 1.22850 A20 2.51542 -0.00036 0.00000 -0.03715 -0.03854 2.47687 A21 2.08026 -0.00032 0.00000 -0.00475 -0.00543 2.07483 A22 1.92006 0.00088 0.00000 0.01292 0.01253 1.93258 A23 2.18436 -0.00069 0.00000 -0.00511 -0.00534 2.17902 A24 2.17591 -0.00009 0.00000 -0.00472 -0.00493 2.17098 A25 1.54852 -0.00091 0.00000 0.02716 0.02747 1.57599 A26 1.88423 -0.00076 0.00000 -0.00638 -0.00241 1.88182 A27 2.79037 0.00087 0.00000 0.08370 0.07170 2.86207 A28 1.55664 0.00027 0.00000 -0.09340 -0.08191 1.47473 A29 1.79159 0.00045 0.00000 -0.02679 -0.02220 1.76940 A30 1.21079 -0.00113 0.00000 -0.04432 -0.04389 1.16690 A31 1.63528 -0.00170 0.00000 -0.08630 -0.07573 1.55956 A32 1.81930 0.00180 0.00000 -0.00042 0.00216 1.82146 A33 2.02332 -0.00160 0.00000 -0.00883 -0.01031 2.01301 A34 2.29411 -0.00471 0.00000 -0.01902 -0.02012 2.27398 A35 1.77214 0.00057 0.00000 0.03356 0.03020 1.80234 A36 1.75655 0.00149 0.00000 0.01667 0.01960 1.77614 A37 1.98880 0.00012 0.00000 -0.01272 -0.01186 1.97694 A38 1.90574 -0.00109 0.00000 -0.00400 -0.00381 1.90193 A39 1.85507 0.00130 0.00000 0.03369 0.03187 1.88694 A40 1.78881 0.00043 0.00000 0.00087 0.00046 1.78927 A41 2.06979 -0.00062 0.00000 -0.02107 -0.02067 2.04912 A42 1.84524 -0.00038 0.00000 0.00269 0.00343 1.84867 A43 1.81081 -0.00181 0.00000 -0.01183 -0.01163 1.79918 A44 1.97268 -0.00072 0.00000 0.00626 0.00633 1.97901 A45 1.99171 0.00146 0.00000 -0.00023 -0.00067 1.99104 A46 1.80669 0.00325 0.00000 0.03830 0.03685 1.84354 A47 2.05434 -0.00169 0.00000 -0.02449 -0.02450 2.02983 A48 1.82373 -0.00032 0.00000 -0.00335 -0.00240 1.82133 A49 1.71314 0.00153 0.00000 0.01209 0.01167 1.72481 A50 1.93307 -0.00135 0.00000 0.00089 0.00110 1.93416 A51 1.88846 -0.00120 0.00000 -0.00558 -0.00541 1.88305 A52 2.02219 0.00005 0.00000 -0.00261 -0.00267 2.01952 A53 1.80522 0.00287 0.00000 0.00279 0.00259 1.80781 A54 1.86910 0.00025 0.00000 0.01284 0.01271 1.88181 A55 1.93372 -0.00028 0.00000 -0.00762 -0.00775 1.92597 A56 1.90009 -0.00225 0.00000 0.01224 0.00888 1.90897 A57 1.84420 0.00069 0.00000 0.01194 0.01279 1.85699 D1 -0.88226 -0.00185 0.00000 -0.01234 -0.01656 -0.89881 D2 -0.94066 -0.00297 0.00000 -0.10605 -0.09957 -1.04024 D3 -2.93439 -0.00069 0.00000 0.01069 0.01133 -2.92307 D4 0.77914 -0.00097 0.00000 -0.02579 -0.02622 0.75292 D5 2.16566 -0.00157 0.00000 -0.03000 -0.03462 2.13104 D6 2.10725 -0.00269 0.00000 -0.12372 -0.11763 1.98962 D7 0.11352 -0.00042 0.00000 -0.00697 -0.00674 0.10679 D8 -2.45613 -0.00069 0.00000 -0.04345 -0.04428 -2.50041 D9 -0.14366 0.00103 0.00000 0.00421 0.00440 -0.13927 D10 3.07618 -0.00038 0.00000 -0.03778 -0.03776 3.03841 D11 3.09517 0.00071 0.00000 0.02227 0.02282 3.11799 D12 0.03182 -0.00070 0.00000 -0.01972 -0.01934 0.01249 D13 0.18418 0.00276 0.00000 0.02029 0.02781 0.21200 D14 -1.61156 0.00262 0.00000 0.03992 0.04230 -1.56926 D15 2.35549 0.00197 0.00000 0.00544 0.00957 2.36506 D16 0.55975 0.00183 0.00000 0.02507 0.02405 0.58380 D17 -1.84514 0.00200 0.00000 0.00096 0.00623 -1.83891 D18 2.64230 0.00186 0.00000 0.02059 0.02072 2.66302 D19 1.83100 0.00196 0.00000 0.11100 0.10528 1.93627 D20 -2.27563 0.00024 0.00000 0.03114 0.03148 -2.24415 D21 -0.15758 0.00048 0.00000 0.03387 0.03302 -0.12456 D22 -0.17874 0.00064 0.00000 0.00732 0.00712 -0.17162 D23 -2.12365 -0.00185 0.00000 -0.03358 -0.03230 -2.15596 D24 2.07874 -0.00196 0.00000 -0.03369 -0.03340 2.04533 D25 1.71634 0.00020 0.00000 -0.02304 -0.02172 1.69462 D26 -0.22857 -0.00229 0.00000 -0.06394 -0.06114 -0.28971 D27 -2.30937 -0.00240 0.00000 -0.06404 -0.06224 -2.37161 D28 2.20529 0.00198 0.00000 -0.00391 -0.00654 2.19875 D29 0.26037 -0.00051 0.00000 -0.04481 -0.04596 0.21441 D30 -1.82042 -0.00062 0.00000 -0.04492 -0.04706 -1.86748 D31 -2.72911 0.00030 0.00000 -0.03201 -0.03250 -2.76160 D32 1.60916 -0.00219 0.00000 -0.07291 -0.07192 1.53725 D33 -0.47163 -0.00230 0.00000 -0.07302 -0.07302 -0.54465 D34 1.22411 0.00072 0.00000 0.01282 0.01367 1.23778 D35 -1.99527 0.00209 0.00000 0.05454 0.05556 -1.93970 D36 1.62884 0.00079 0.00000 0.00677 0.00645 1.63529 D37 -1.59054 0.00216 0.00000 0.04849 0.04835 -1.54219 D38 2.65784 0.00191 0.00000 0.04433 0.04400 2.70184 D39 -0.56154 0.00328 0.00000 0.08604 0.08590 -0.47564 D40 -0.90096 0.00026 0.00000 0.03336 0.03284 -0.86812 D41 2.16285 0.00163 0.00000 0.07507 0.07474 2.23758 D42 -2.00766 0.00395 0.00000 0.03970 0.04262 -1.96504 D43 -0.07633 0.00502 0.00000 0.07575 0.07549 -0.00084 D44 1.89713 0.00516 0.00000 0.06605 0.06827 1.96540 D45 -2.45472 0.00623 0.00000 0.10210 0.10113 -2.35359 D46 -0.30675 0.00450 0.00000 0.06361 0.06672 -0.24003 D47 1.62459 0.00557 0.00000 0.09966 0.09958 1.72417 D48 -2.45573 -0.00178 0.00000 -0.05643 -0.05678 -2.51251 D49 -0.46774 -0.00187 0.00000 -0.06526 -0.06537 -0.53311 D50 1.51529 -0.00216 0.00000 -0.04692 -0.04674 1.46855 D51 2.32104 -0.00172 0.00000 -0.06015 -0.06082 2.26022 D52 -1.97416 -0.00182 0.00000 -0.06899 -0.06941 -2.04357 D53 0.00887 -0.00211 0.00000 -0.05065 -0.05078 -0.04190 D54 2.05257 -0.00739 0.00000 -0.11653 -0.11529 1.93728 D55 -2.24263 -0.00748 0.00000 -0.12536 -0.12387 -2.36651 D56 -0.25960 -0.00777 0.00000 -0.10702 -0.10524 -0.36485 D57 0.35610 -0.00336 0.00000 -0.07179 -0.07208 0.28402 D58 2.34408 -0.00346 0.00000 -0.08063 -0.08066 2.26342 D59 -1.95607 -0.00374 0.00000 -0.06229 -0.06203 -2.01810 D60 -0.88227 0.00685 0.00000 -0.23634 -0.23906 -1.12133 D61 -3.09405 0.00256 0.00000 0.00656 0.00921 -3.08483 D62 0.91100 -0.00210 0.00000 -0.02292 -0.02803 0.88296 D63 3.06852 -0.00104 0.00000 -0.07554 -0.07850 2.99002 D64 -1.19753 -0.00128 0.00000 -0.02702 -0.03042 -1.22794 D65 0.62033 -0.00752 0.00000 0.22580 0.22739 0.84772 D66 2.77786 -0.00646 0.00000 0.17319 0.17692 2.95477 D67 -1.48819 -0.00670 0.00000 0.22170 0.22500 -1.26319 D68 2.79812 -0.00307 0.00000 -0.02459 -0.02578 2.77234 D69 -1.32754 -0.00200 0.00000 -0.07721 -0.07625 -1.40379 D70 0.68960 -0.00224 0.00000 -0.02869 -0.02816 0.66144 D71 1.17121 0.00136 0.00000 0.02081 0.02216 1.19338 D72 2.40673 0.00398 0.00000 0.01774 0.02411 2.43083 D73 -0.44835 0.00237 0.00000 0.00205 0.00062 -0.44773 D74 0.21047 -0.00020 0.00000 -0.04135 -0.04112 0.16935 D75 1.54188 -0.00418 0.00000 -0.04417 -0.04866 1.49321 D76 -2.67657 0.00102 0.00000 0.02115 0.02253 -2.65404 D77 -0.71776 0.00283 0.00000 0.03737 0.03907 -0.67868 D78 1.66508 -0.00148 0.00000 0.04049 0.04206 1.70714 D79 -0.86432 0.00244 0.00000 0.02104 0.02120 -0.84313 D80 1.19916 0.00223 0.00000 0.03875 0.03856 1.23772 D81 -3.08318 0.00321 0.00000 0.04859 0.04793 -3.03525 D82 -3.13075 0.00154 0.00000 0.02448 0.02517 -3.10559 D83 -1.06728 0.00133 0.00000 0.04219 0.04253 -1.02474 D84 0.93357 0.00232 0.00000 0.05203 0.05190 0.98547 D85 1.15989 0.00161 0.00000 0.03308 0.03345 1.19334 D86 -3.05981 0.00141 0.00000 0.05080 0.05081 -3.00900 D87 -1.05896 0.00239 0.00000 0.06063 0.06018 -0.99878 D88 -0.29263 0.00057 0.00000 0.05748 0.05705 -0.23558 D89 -2.24008 0.00120 0.00000 0.04748 0.04701 -2.19307 D90 1.88275 0.00173 0.00000 0.05867 0.05839 1.94114 D91 -2.01548 0.00048 0.00000 0.03915 0.03928 -1.97621 D92 0.00416 0.00002 0.00000 0.03457 0.03488 0.03904 D93 2.04766 0.00116 0.00000 0.03274 0.03279 2.08045 D94 2.48352 -0.00136 0.00000 -0.05039 -0.05057 2.43295 D95 0.43239 -0.00071 0.00000 -0.05033 -0.05071 0.38168 D96 -1.56514 -0.00239 0.00000 -0.06331 -0.06335 -1.62849 Item Value Threshold Converged? Maximum Force 0.009312 0.000450 NO RMS Force 0.002544 0.000300 NO Maximum Displacement 0.160704 0.001800 NO RMS Displacement 0.038432 0.001200 NO Predicted change in Energy=-7.195304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658415 0.162016 1.402702 2 6 0 -0.820093 1.062674 0.264176 3 6 0 -1.117833 -1.535482 -0.134715 4 6 0 -0.709788 -1.208739 1.223279 5 1 0 -0.393936 0.596490 2.360124 6 1 0 -0.510959 -1.937003 1.989905 7 6 0 0.565531 0.406924 -1.243314 8 1 0 0.198859 1.380124 -1.567555 9 6 0 0.790776 -0.801696 -0.521088 10 1 0 1.326135 -1.682983 -0.799334 11 1 0 -0.971285 -2.376297 -0.780510 12 1 0 -0.561806 2.097703 0.439440 13 6 0 -2.374211 -0.664616 -0.321031 14 1 0 -3.152951 -1.150100 -0.923252 15 1 0 -2.879441 -0.536347 0.671888 16 6 0 -1.925526 0.730885 -0.745838 17 1 0 -1.549307 0.620415 -1.798367 18 1 0 -2.710649 1.493250 -0.816359 19 6 0 2.448182 0.663898 0.195880 20 1 0 2.465175 1.461958 0.946073 21 8 0 1.849354 1.123387 -1.023755 22 8 0 1.540652 -0.355614 0.655013 23 1 0 3.423045 0.223403 -0.053411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460674 0.000000 3 C 2.335854 2.645407 0.000000 4 C 1.383402 2.468069 1.455132 0.000000 5 H 1.084146 2.189049 3.360588 2.156625 0.000000 6 H 2.184589 3.474445 2.245780 1.075926 2.563073 7 C 2.925650 2.149996 2.799222 3.212613 3.733802 8 H 3.322821 2.119971 3.505349 3.913644 4.048722 9 C 2.594198 2.586003 2.080989 2.336706 3.414652 10 H 3.491622 3.643621 2.537017 2.908754 4.258734 11 H 3.362638 3.597325 1.070280 2.333826 4.362841 12 H 2.164276 1.081071 3.720061 3.401303 2.443531 13 C 2.568761 2.396098 1.540002 2.334795 3.563773 14 H 3.654370 3.427621 2.216307 3.252703 4.630691 15 H 2.440237 2.638942 2.179940 2.337421 3.211106 16 C 2.558399 1.533687 2.482389 3.019533 3.465664 17 H 3.354201 2.231912 2.757136 3.630556 4.316075 18 H 3.302738 2.219719 3.489257 3.932469 4.032540 19 C 3.370349 3.293221 4.202740 3.812491 3.572972 20 H 3.413968 3.378964 4.794862 4.158108 3.305010 21 O 3.619508 2.964523 4.082178 4.127612 4.093972 22 O 2.379680 2.781620 3.013851 2.472898 2.748915 23 H 4.333861 4.336987 4.870304 4.556454 4.531411 6 7 8 9 10 6 H 0.000000 7 C 4.136004 0.000000 8 H 4.915557 1.089357 0.000000 9 C 3.047708 1.425871 2.491144 0.000000 10 H 3.349522 2.267895 3.353138 1.068034 0.000000 11 H 2.842549 3.212835 4.012403 2.377295 2.399829 12 H 4.322659 2.638424 2.263087 3.340450 4.403688 13 C 3.229722 3.262037 3.515036 3.174265 3.867610 14 H 4.010714 4.043992 4.248740 3.979461 4.512375 15 H 3.051019 4.052849 4.261913 3.868346 4.600667 16 C 4.074667 2.560819 2.368490 3.126917 4.050051 17 H 4.687170 2.196861 1.920030 3.021561 3.817312 18 H 4.947766 3.477894 3.007047 4.196896 5.136571 19 C 4.328940 2.383629 2.946546 2.325726 2.785191 20 H 4.636798 3.084666 3.385441 3.174949 3.772865 21 O 4.900940 1.486515 1.756635 2.253709 2.863535 22 O 2.914075 2.266268 3.122980 1.464416 1.980669 23 H 4.931418 3.100796 3.745131 2.863283 2.930485 11 12 13 14 15 11 H 0.000000 12 H 4.655387 0.000000 13 C 2.260348 3.390212 0.000000 14 H 2.506711 4.372549 1.097634 0.000000 15 H 3.022571 3.516203 1.121427 1.730887 0.000000 16 C 3.250593 2.265570 1.526172 2.253032 2.127387 17 H 3.217208 2.857502 2.124686 2.544057 3.034718 18 H 4.242648 2.561234 2.239403 2.682230 2.522426 19 C 4.678555 3.342925 5.028680 5.992974 5.481855 20 H 5.433466 3.134241 5.435764 6.471520 5.712559 21 O 4.501440 2.983945 4.639965 5.495626 5.290692 22 O 3.528982 3.238143 4.046517 5.015180 4.423818 23 H 5.157252 4.431133 5.870978 6.773984 6.389414 16 17 18 19 20 16 C 0.000000 17 H 1.123193 0.000000 18 H 1.096628 1.753538 0.000000 19 C 4.474443 4.467530 5.322216 0.000000 20 H 4.761858 4.935201 5.467751 1.095436 0.000000 21 O 3.805393 3.521917 4.579677 1.434306 2.091432 22 O 3.893231 4.064425 4.863825 1.440076 2.059862 23 H 5.417029 5.284579 6.310055 1.098426 1.857552 21 22 23 21 O 0.000000 22 O 2.258540 0.000000 23 H 2.056220 2.092972 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657906 -0.691491 1.261773 2 6 0 -0.533132 0.744466 1.025073 3 6 0 -1.440466 -0.779988 -0.937314 4 6 0 -1.035917 -1.539426 0.236144 5 1 0 -0.344866 -1.076157 2.225833 6 1 0 -1.062872 -2.612854 0.304278 7 6 0 0.724955 0.978287 -0.702651 8 1 0 0.626734 1.968625 -0.259614 9 6 0 0.607557 -0.414246 -0.985804 10 1 0 0.923097 -0.974644 -1.838497 11 1 0 -1.472068 -0.982250 -1.987832 12 1 0 -0.037354 1.310485 1.801308 13 6 0 -2.432131 0.239068 -0.345933 14 1 0 -3.273956 0.462780 -1.013828 15 1 0 -2.941280 -0.220348 0.541368 16 6 0 -1.631995 1.420412 0.195741 17 1 0 -1.240206 1.960281 -0.707921 18 1 0 -2.200354 2.182404 0.742484 19 6 0 2.535180 -0.205841 0.298655 20 1 0 2.709078 -0.139172 1.378143 21 8 0 2.132448 1.064278 -0.232228 22 8 0 1.381807 -1.041794 0.087152 23 1 0 3.383134 -0.566469 -0.299226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1789538 1.0648080 0.9403702 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8217305558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.015068 -0.000275 -0.008486 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137148602828 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0037 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 0.000691968 0.008876185 0.002465630 2 6 0.003637098 -0.008889308 -0.007864426 3 6 0.030376346 0.022979899 0.019145147 4 6 -0.014707031 -0.000475049 -0.000609648 5 1 0.002585183 -0.000257855 -0.000615455 6 1 0.005165359 -0.000208761 -0.001530217 7 6 0.038817621 0.043813306 0.052434428 8 1 -0.023045530 -0.018914503 -0.030836526 9 6 -0.031478536 -0.014747308 -0.018312805 10 1 -0.009505963 -0.010156698 -0.011762015 11 1 -0.002764910 -0.007127908 0.009233263 12 1 -0.000479959 0.001065132 -0.003856552 13 6 -0.005618588 -0.005286010 -0.010948390 14 1 0.004521708 0.002128777 -0.007439963 15 1 -0.004303339 -0.004956161 -0.001932072 16 6 0.006287769 -0.006917360 0.000864016 17 1 -0.003461226 0.007686199 0.002451940 18 1 -0.002021847 -0.001674072 0.005998277 19 6 0.000541748 -0.002080923 -0.000684903 20 1 -0.001078361 0.000057937 -0.000069229 21 8 -0.000737785 0.003998170 0.003603501 22 8 0.005828781 -0.009166021 -0.000552043 23 1 0.000749492 0.000252333 0.000818044 ------------------------------------------------------------------- Cartesian Forces: Max 0.052434428 RMS 0.013742407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010116939 RMS 0.002539219 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00912 0.00157 0.00446 0.00703 0.00917 Eigenvalues --- 0.01141 0.01237 0.01456 0.01558 0.01815 Eigenvalues --- 0.01889 0.02070 0.02290 0.02510 0.02574 Eigenvalues --- 0.02778 0.03248 0.03585 0.03996 0.04162 Eigenvalues --- 0.04515 0.04629 0.04745 0.05242 0.05717 Eigenvalues --- 0.05969 0.06535 0.06655 0.07226 0.07532 Eigenvalues --- 0.08405 0.08510 0.08869 0.09721 0.09802 Eigenvalues --- 0.10251 0.11618 0.18924 0.20215 0.20943 Eigenvalues --- 0.21158 0.22915 0.23793 0.24515 0.25110 Eigenvalues --- 0.25146 0.26108 0.26522 0.26773 0.27448 Eigenvalues --- 0.27721 0.29259 0.30573 0.30668 0.32015 Eigenvalues --- 0.33295 0.34539 0.41145 0.53215 0.54182 Eigenvalues --- 0.602771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D65 D60 D66 R5 1 0.44317 0.40628 -0.39226 0.35456 0.25024 A27 A31 R17 A28 D72 1 0.21935 -0.15438 0.13602 -0.12911 0.11083 RFO step: Lambda0=8.821069390D-06 Lambda=-2.63218027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.05977826 RMS(Int)= 0.01061628 Iteration 2 RMS(Cart)= 0.00808103 RMS(Int)= 0.00274447 Iteration 3 RMS(Cart)= 0.00017149 RMS(Int)= 0.00273357 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00273357 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00273357 Iteration 1 RMS(Cart)= 0.00053710 RMS(Int)= 0.00042750 Iteration 2 RMS(Cart)= 0.00024794 RMS(Int)= 0.00047698 Iteration 3 RMS(Cart)= 0.00012238 RMS(Int)= 0.00053423 Iteration 4 RMS(Cart)= 0.00006301 RMS(Int)= 0.00057045 Iteration 5 RMS(Cart)= 0.00003321 RMS(Int)= 0.00059112 Iteration 6 RMS(Cart)= 0.00001771 RMS(Int)= 0.00060255 Iteration 7 RMS(Cart)= 0.00000951 RMS(Int)= 0.00060880 Iteration 8 RMS(Cart)= 0.00000512 RMS(Int)= 0.00061219 Iteration 9 RMS(Cart)= 0.00000276 RMS(Int)= 0.00061403 Iteration 10 RMS(Cart)= 0.00000149 RMS(Int)= 0.00061503 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00061557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76027 -0.00234 0.00000 -0.02321 -0.02435 2.73592 R2 2.61425 0.00288 0.00000 0.02007 0.01787 2.63212 R3 2.04874 -0.00002 0.00000 0.00053 0.00053 2.04927 R4 4.06290 -0.01012 0.00000 0.00000 0.00001 4.06292 R5 4.00616 -0.00006 0.00000 0.08684 0.08688 4.09305 R6 2.04293 0.00028 0.00000 -0.00041 -0.00041 2.04251 R7 2.89825 -0.00075 0.00000 -0.00280 -0.00311 2.89514 R8 2.74980 -0.00323 0.00000 -0.01602 -0.01651 2.73329 R9 3.93250 -0.00970 0.00000 0.00000 -0.00001 3.93249 R10 4.79427 -0.00417 0.00000 -0.03633 -0.03102 4.76325 R11 2.02254 -0.00035 0.00000 0.00458 0.00458 2.02712 R12 2.91018 0.00113 0.00000 -0.01003 -0.01101 2.89917 R13 2.03321 0.00001 0.00000 0.00322 0.00322 2.03643 R14 2.05859 -0.00041 0.00000 0.00032 -0.00040 2.05819 R15 2.69451 0.00543 0.00000 -0.02478 -0.02612 2.66838 R16 2.80911 0.00154 0.00000 0.01192 0.01312 2.82223 R17 3.62833 -0.00019 0.00000 0.09885 0.10083 3.72916 R18 2.01829 0.00447 0.00000 -0.01637 -0.00979 2.00851 R19 2.76735 -0.00076 0.00000 -0.02959 -0.03070 2.73664 R20 2.07423 -0.00007 0.00000 -0.00053 -0.00053 2.07369 R21 2.11919 -0.00034 0.00000 -0.00172 -0.00172 2.11747 R22 2.88405 -0.00085 0.00000 0.00679 0.01047 2.89452 R23 2.12253 -0.00148 0.00000 -0.00825 -0.00941 2.11312 R24 2.07233 -0.00010 0.00000 0.00143 0.00143 2.07375 R25 2.07007 -0.00002 0.00000 0.00299 0.00299 2.07306 R26 2.71045 0.00231 0.00000 -0.01091 -0.00964 2.70081 R27 2.72135 0.00061 0.00000 0.00478 0.00434 2.72569 R28 2.07572 0.00038 0.00000 0.00129 0.00129 2.07701 A1 2.10106 -0.00037 0.00000 -0.00962 -0.01120 2.08987 A2 2.05809 0.00020 0.00000 0.01359 0.01429 2.07238 A3 2.11845 0.00016 0.00000 -0.00444 -0.00376 2.11468 A4 1.86202 0.00049 0.00000 -0.00524 -0.00405 1.85796 A5 2.36400 0.00087 0.00000 -0.01814 -0.01997 2.34403 A6 2.02365 -0.00022 0.00000 0.01028 0.00937 2.03302 A7 2.04845 0.00002 0.00000 0.01110 0.01184 2.06029 A8 1.82524 -0.00009 0.00000 -0.01856 -0.01668 1.80856 A9 1.50754 -0.00017 0.00000 0.00617 0.00281 1.51035 A10 1.45240 -0.00106 0.00000 -0.03402 -0.03414 1.41826 A11 1.37945 0.00047 0.00000 0.02917 0.03043 1.40987 A12 2.07841 0.00009 0.00000 -0.01233 -0.01219 2.06622 A13 1.40697 0.00104 0.00000 0.05449 0.05667 1.46364 A14 1.55820 0.00395 0.00000 0.11575 0.11652 1.67472 A15 2.34776 -0.00097 0.00000 -0.03247 -0.03562 2.31214 A16 1.78718 0.00037 0.00000 0.01437 0.01767 1.80486 A17 1.61021 0.00052 0.00000 0.00048 -0.00066 1.60955 A18 2.12514 0.00011 0.00000 -0.00697 -0.00811 2.11702 A19 1.22850 -0.00206 0.00000 -0.03961 -0.03300 1.19550 A20 2.47687 -0.00101 0.00000 -0.06500 -0.07574 2.40114 A21 2.07483 -0.00025 0.00000 -0.00618 -0.00793 2.06690 A22 1.93258 0.00033 0.00000 0.01923 0.01828 1.95086 A23 2.17902 -0.00007 0.00000 -0.01192 -0.01279 2.16622 A24 2.17098 -0.00020 0.00000 -0.00488 -0.00556 2.16542 A25 1.57599 0.00202 0.00000 0.06129 0.06020 1.63618 A26 1.88182 -0.00098 0.00000 -0.01412 -0.01195 1.86987 A27 2.86207 0.00639 0.00000 0.10361 0.10224 2.96431 A28 1.47473 -0.00093 0.00000 -0.01496 -0.02007 1.45465 A29 1.76940 -0.00039 0.00000 0.00153 -0.00186 1.76754 A30 1.16690 -0.00076 0.00000 -0.03883 -0.03963 1.12727 A31 1.55956 -0.00316 0.00000 -0.03329 -0.04224 1.51732 A32 1.82146 0.00032 0.00000 0.02934 0.02251 1.84397 A33 2.01301 -0.00149 0.00000 -0.06826 -0.06680 1.94622 A34 2.27398 -0.00286 0.00000 -0.04280 -0.04088 2.23311 A35 1.80234 0.00073 0.00000 0.03199 0.03478 1.83712 A36 1.77614 0.00168 0.00000 0.04802 0.04896 1.82511 A37 1.97694 0.00032 0.00000 -0.00103 0.00269 1.97963 A38 1.90193 -0.00060 0.00000 -0.01899 -0.01910 1.88283 A39 1.88694 0.00010 0.00000 0.01206 0.00616 1.89310 A40 1.78927 0.00040 0.00000 0.01848 0.01741 1.80668 A41 2.04912 -0.00005 0.00000 -0.00655 -0.00561 2.04351 A42 1.84867 -0.00026 0.00000 -0.00643 -0.00365 1.84502 A43 1.79918 0.00100 0.00000 0.01685 0.01858 1.81777 A44 1.97901 -0.00055 0.00000 -0.00963 -0.01285 1.96617 A45 1.99104 -0.00037 0.00000 -0.01313 -0.01241 1.97863 A46 1.84354 0.00085 0.00000 0.01902 0.01967 1.86322 A47 2.02983 -0.00151 0.00000 -0.03031 -0.03073 1.99910 A48 1.82133 0.00057 0.00000 0.01767 0.01789 1.83922 A49 1.72481 0.00110 0.00000 0.03387 0.03528 1.76009 A50 1.93416 -0.00038 0.00000 0.00363 0.00302 1.93718 A51 1.88305 -0.00054 0.00000 -0.00792 -0.00859 1.87446 A52 2.01952 0.00005 0.00000 -0.00070 -0.00076 2.01876 A53 1.80781 0.00172 0.00000 0.00636 0.00542 1.81323 A54 1.88181 -0.00009 0.00000 0.00389 0.00492 1.88673 A55 1.92597 -0.00058 0.00000 -0.00447 -0.00340 1.92257 A56 1.90897 -0.00104 0.00000 -0.00040 0.00039 1.90936 A57 1.85699 0.00002 0.00000 0.00760 0.00489 1.86187 D1 -0.89881 -0.00061 0.00000 -0.03528 -0.03105 -0.92986 D2 -1.04024 -0.00199 0.00000 -0.07324 -0.07306 -1.11330 D3 -2.92307 -0.00070 0.00000 -0.01434 -0.01271 -2.93578 D4 0.75292 -0.00053 0.00000 -0.02706 -0.02591 0.72701 D5 2.13104 -0.00067 0.00000 -0.04025 -0.03779 2.09325 D6 1.98962 -0.00205 0.00000 -0.07822 -0.07980 1.90981 D7 0.10679 -0.00076 0.00000 -0.01931 -0.01945 0.08733 D8 -2.50041 -0.00059 0.00000 -0.03203 -0.03265 -2.53307 D9 -0.13927 0.00124 0.00000 0.02811 0.02749 -0.11178 D10 3.03841 -0.00059 0.00000 -0.04419 -0.04691 2.99150 D11 3.11799 0.00130 0.00000 0.03210 0.03325 -3.13195 D12 0.01249 -0.00053 0.00000 -0.04019 -0.04115 -0.02867 D13 0.21200 0.00280 0.00000 0.08622 0.08375 0.29575 D14 -1.56926 0.00261 0.00000 0.06544 0.06708 -1.50218 D15 2.36506 0.00274 0.00000 0.08565 0.08386 2.44892 D16 0.58380 0.00255 0.00000 0.06486 0.06719 0.65099 D17 -1.83891 0.00278 0.00000 0.07315 0.07085 -1.76806 D18 2.66302 0.00259 0.00000 0.05237 0.05418 2.71719 D19 1.93627 0.00134 0.00000 0.06939 0.07067 2.00694 D20 -2.24415 0.00024 0.00000 0.03873 0.03982 -2.20433 D21 -0.12456 0.00053 0.00000 0.02845 0.02881 -0.09575 D22 -0.17162 -0.00084 0.00000 -0.01718 -0.01792 -0.18953 D23 -2.15596 -0.00217 0.00000 -0.04496 -0.04595 -2.20191 D24 2.04533 -0.00224 0.00000 -0.05132 -0.05083 1.99451 D25 1.69462 -0.00037 0.00000 -0.01886 -0.01990 1.67472 D26 -0.28971 -0.00171 0.00000 -0.04665 -0.04793 -0.33765 D27 -2.37161 -0.00177 0.00000 -0.05300 -0.05281 -2.42442 D28 2.19875 0.00043 0.00000 -0.01945 -0.02048 2.17827 D29 0.21441 -0.00090 0.00000 -0.04723 -0.04851 0.16590 D30 -1.86748 -0.00097 0.00000 -0.05359 -0.05339 -1.92087 D31 -2.76160 -0.00056 0.00000 -0.03770 -0.03832 -2.79993 D32 1.53725 -0.00190 0.00000 -0.06548 -0.06636 1.47089 D33 -0.54465 -0.00197 0.00000 -0.07184 -0.07123 -0.61588 D34 1.23778 -0.00033 0.00000 -0.00401 -0.00568 1.23210 D35 -1.93970 0.00149 0.00000 0.06771 0.06850 -1.87120 D36 1.63529 -0.00016 0.00000 -0.02877 -0.03278 1.60250 D37 -1.54219 0.00166 0.00000 0.04295 0.04140 -1.50080 D38 2.70184 0.00173 0.00000 0.06034 0.05539 2.75723 D39 -0.47564 0.00354 0.00000 0.13206 0.12957 -0.34607 D40 -0.86812 -0.00058 0.00000 -0.00455 -0.00746 -0.87558 D41 2.23758 0.00124 0.00000 0.06717 0.06672 2.30430 D42 -1.96504 0.00415 0.00000 0.12648 0.12462 -1.84042 D43 -0.00084 0.00452 0.00000 0.15080 0.14732 0.14648 D44 1.96540 0.00535 0.00000 0.16558 0.16491 2.13030 D45 -2.35359 0.00572 0.00000 0.18991 0.18761 -2.16598 D46 -0.24003 0.00520 0.00000 0.17664 0.17952 -0.06051 D47 1.72417 0.00557 0.00000 0.20096 0.20223 1.92640 D48 -2.51251 -0.00088 0.00000 -0.04693 -0.04850 -2.56102 D49 -0.53311 -0.00059 0.00000 -0.03661 -0.03754 -0.57065 D50 1.46855 -0.00115 0.00000 -0.04764 -0.04845 1.42010 D51 2.26022 -0.00236 0.00000 -0.11922 -0.12512 2.13509 D52 -2.04357 -0.00207 0.00000 -0.10891 -0.11416 -2.15772 D53 -0.04190 -0.00263 0.00000 -0.11994 -0.12507 -0.16698 D54 1.93728 -0.00760 0.00000 -0.22860 -0.21821 1.71907 D55 -2.36651 -0.00731 0.00000 -0.21828 -0.20724 -2.57375 D56 -0.36485 -0.00788 0.00000 -0.22932 -0.21816 -0.58300 D57 0.28402 -0.00299 0.00000 -0.10826 -0.11016 0.17386 D58 2.26342 -0.00269 0.00000 -0.09794 -0.09920 2.16423 D59 -2.01810 -0.00326 0.00000 -0.10897 -0.11011 -2.12822 D60 -1.12133 0.00569 0.00000 0.14290 0.13886 -0.98246 D61 -3.08483 0.00210 0.00000 0.05410 0.04820 -3.03663 D62 0.88296 -0.00135 0.00000 -0.09092 -0.09242 0.79055 D63 2.99002 -0.00138 0.00000 -0.11706 -0.12296 2.86706 D64 -1.22794 -0.00014 0.00000 -0.04127 -0.04288 -1.27082 D65 0.84772 -0.00642 0.00000 -0.19481 -0.19602 0.65170 D66 2.95477 -0.00645 0.00000 -0.22095 -0.22656 2.72821 D67 -1.26319 -0.00521 0.00000 -0.14516 -0.14648 -1.40967 D68 2.77234 -0.00195 0.00000 -0.09216 -0.09146 2.68088 D69 -1.40379 -0.00198 0.00000 -0.11830 -0.12201 -1.52579 D70 0.66144 -0.00074 0.00000 -0.04251 -0.04192 0.61951 D71 1.19338 0.00236 0.00000 0.08028 0.07962 1.27300 D72 2.43083 0.00695 0.00000 0.12412 0.12151 2.55234 D73 -0.44773 0.00054 0.00000 0.01711 0.01838 -0.42935 D74 0.16935 -0.00060 0.00000 -0.03649 -0.03732 0.13203 D75 1.49321 -0.00479 0.00000 -0.06744 -0.06325 1.42996 D76 -2.65404 0.00156 0.00000 0.03741 0.04273 -2.61131 D77 -0.67868 0.00171 0.00000 0.06091 0.05855 -0.62014 D78 1.70714 -0.00027 0.00000 0.05580 0.06112 1.76826 D79 -0.84313 0.00157 0.00000 0.03875 0.04193 -0.80120 D80 1.23772 0.00177 0.00000 0.04359 0.04478 1.28250 D81 -3.03525 0.00224 0.00000 0.06198 0.06311 -2.97214 D82 -3.10559 0.00108 0.00000 0.03441 0.03711 -3.06848 D83 -1.02474 0.00128 0.00000 0.03925 0.03997 -0.98477 D84 0.98547 0.00174 0.00000 0.05764 0.05829 1.04377 D85 1.19334 0.00080 0.00000 0.01932 0.02094 1.21428 D86 -3.00900 0.00100 0.00000 0.02415 0.02379 -2.98521 D87 -0.99878 0.00146 0.00000 0.04254 0.04212 -0.95667 D88 -0.23558 0.00092 0.00000 0.05078 0.05239 -0.18319 D89 -2.19307 -0.00050 0.00000 0.02429 0.02507 -2.16800 D90 1.94114 0.00053 0.00000 0.04093 0.04151 1.98265 D91 -1.97621 0.00091 0.00000 0.02926 0.02886 -1.94735 D92 0.03904 0.00104 0.00000 0.02511 0.02316 0.06220 D93 2.08045 0.00118 0.00000 0.02480 0.02409 2.10454 D94 2.43295 -0.00098 0.00000 -0.05272 -0.05239 2.38056 D95 0.38168 -0.00116 0.00000 -0.05648 -0.05467 0.32701 D96 -1.62849 -0.00170 0.00000 -0.06233 -0.06168 -1.69017 Item Value Threshold Converged? Maximum Force 0.007543 0.000450 NO RMS Force 0.002198 0.000300 NO Maximum Displacement 0.387703 0.001800 NO RMS Displacement 0.065331 0.001200 NO Predicted change in Energy=-2.411115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665317 0.238810 1.410792 2 6 0 -0.853601 1.097123 0.260168 3 6 0 -1.093674 -1.522157 -0.086671 4 6 0 -0.707112 -1.144681 1.255022 5 1 0 -0.383957 0.688789 2.356488 6 1 0 -0.446527 -1.848156 2.028657 7 6 0 0.561787 0.447615 -1.222171 8 1 0 0.245638 1.427755 -1.576590 9 6 0 0.789517 -0.796126 -0.593582 10 1 0 1.249741 -1.661576 -1.004498 11 1 0 -0.947634 -2.418583 -0.657446 12 1 0 -0.618346 2.143330 0.395623 13 6 0 -2.360948 -0.694764 -0.337920 14 1 0 -3.095106 -1.203844 -0.975124 15 1 0 -2.896846 -0.580912 0.639532 16 6 0 -1.942918 0.720286 -0.749059 17 1 0 -1.555005 0.650570 -1.795512 18 1 0 -2.766271 1.444533 -0.791520 19 6 0 2.452519 0.597160 0.224787 20 1 0 2.441734 1.315022 1.054247 21 8 0 1.847015 1.155321 -0.943311 22 8 0 1.575154 -0.489939 0.583797 23 1 0 3.441666 0.208676 -0.055758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447787 0.000000 3 C 2.350933 2.653028 0.000000 4 C 1.392860 2.457006 1.446394 0.000000 5 H 1.084428 2.186746 3.370608 2.163161 0.000000 6 H 2.187476 3.459469 2.235997 1.077632 2.558803 7 C 2.912366 2.150003 2.812456 3.206556 3.709366 8 H 3.341838 2.165947 3.565893 3.942485 4.051119 9 C 2.684241 2.648229 2.080982 2.403898 3.504985 10 H 3.621124 3.692404 2.520602 3.033461 4.414681 11 H 3.379209 3.634701 1.072704 2.310457 4.365466 12 H 2.158696 1.080852 3.727510 3.399627 2.452676 13 C 2.608586 2.416746 1.534174 2.339885 3.616980 14 H 3.698341 3.441619 2.212782 3.267961 4.693829 15 H 2.499302 2.671062 2.159802 2.343416 3.297679 16 C 2.555198 1.532043 2.487674 3.003608 3.475021 17 H 3.352831 2.217475 2.802447 3.639726 4.314153 18 H 3.273829 2.210214 3.477879 3.890051 4.019518 19 C 3.354985 3.343897 4.142945 3.752155 3.549386 20 H 3.307434 3.396656 4.674439 4.000710 3.173724 21 O 3.562808 2.957207 4.068214 4.079981 4.010431 22 O 2.496939 2.919307 2.938986 2.467381 2.893086 23 H 4.361076 4.397552 4.854486 4.556542 4.548057 6 7 8 9 10 6 H 0.000000 7 C 4.105502 0.000000 8 H 4.920212 1.089145 0.000000 9 C 3.083943 1.412048 2.491537 0.000000 10 H 3.480254 2.229204 3.298405 1.062855 0.000000 11 H 2.791352 3.288216 4.130744 2.377844 2.349886 12 H 4.316049 2.624008 2.268951 3.406024 4.464011 13 C 3.255151 3.260262 3.582413 3.162447 3.796858 14 H 4.056206 4.020101 4.295072 3.924552 4.368990 15 H 3.088630 4.060290 4.338335 3.893092 4.589647 16 C 4.068388 2.563538 2.444401 3.128878 3.991439 17 H 4.700704 2.202434 1.973387 3.005720 3.719989 18 H 4.916951 3.500753 3.112590 4.207536 5.081498 19 C 4.199760 2.385566 2.967351 2.318739 2.838962 20 H 4.392859 3.077121 3.428826 3.146761 3.810435 21 O 4.807681 1.493460 1.743465 2.246944 2.880172 22 O 2.831884 2.273201 3.180005 1.448170 2.000327 23 H 4.867585 3.116298 3.743484 2.886655 3.033560 11 12 13 14 15 11 H 0.000000 12 H 4.693446 0.000000 13 C 2.251912 3.410209 0.000000 14 H 2.487598 4.383704 1.097351 0.000000 15 H 2.976343 3.559853 1.120519 1.741973 0.000000 16 C 3.294159 2.256067 1.531715 2.254090 2.128681 17 H 3.329234 2.811891 2.141038 2.546331 3.040811 18 H 4.271895 2.551707 2.224102 2.675023 2.483423 19 C 4.629697 3.442388 5.015494 5.954792 5.493231 20 H 5.325178 3.237895 5.389167 6.412459 5.680404 21 O 4.545831 2.974374 4.636406 5.476425 5.293781 22 O 3.409518 3.432340 4.047767 4.975060 4.473273 23 H 5.150774 4.519991 5.879298 6.750543 6.425233 16 17 18 19 20 16 C 0.000000 17 H 1.118213 0.000000 18 H 1.097382 1.762255 0.000000 19 C 4.503710 4.488286 5.383929 0.000000 20 H 4.778158 4.953437 5.526929 1.097017 0.000000 21 O 3.819761 3.543269 4.624834 1.429207 2.090319 22 O 3.951959 4.093869 4.947893 1.442374 2.056737 23 H 5.453086 5.309306 6.372375 1.099106 1.859025 21 22 23 21 O 0.000000 22 O 2.261161 0.000000 23 H 2.055918 2.093074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644909 -0.592845 1.339119 2 6 0 -0.583611 0.815127 1.007539 3 6 0 -1.392187 -0.873530 -0.872143 4 6 0 -0.990476 -1.519321 0.358158 5 1 0 -0.311658 -0.912430 2.320340 6 1 0 -0.929766 -2.587453 0.487387 7 6 0 0.713377 0.982951 -0.698969 8 1 0 0.642325 2.003485 -0.325206 9 6 0 0.626789 -0.390304 -1.016069 10 1 0 0.897903 -0.869528 -1.925191 11 1 0 -1.426738 -1.211218 -1.889721 12 1 0 -0.124871 1.463433 1.740682 13 6 0 -2.427939 0.159583 -0.409988 14 1 0 -3.228899 0.331056 -1.140220 15 1 0 -2.967258 -0.266222 0.475104 16 6 0 -1.683906 1.392718 0.111495 17 1 0 -1.275603 1.925074 -0.783092 18 1 0 -2.320127 2.126912 0.621819 19 6 0 2.522990 -0.203483 0.305321 20 1 0 2.637444 -0.190339 1.396271 21 8 0 2.111352 1.075558 -0.181755 22 8 0 1.408134 -1.065859 -0.001022 23 1 0 3.410589 -0.515738 -0.262745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1502930 1.0625627 0.9419964 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2387812957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 0.018895 0.002892 -0.008788 Ang= 2.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114383372859 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0031 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 0.000293287 -0.001265659 -0.001439297 2 6 0.005009960 -0.008806530 -0.008438506 3 6 0.027115471 0.018244002 0.015301230 4 6 -0.008019763 0.006097663 -0.000170943 5 1 0.002411421 -0.000482101 -0.001053146 6 1 0.003824564 0.000349349 -0.001445454 7 6 0.038037282 0.052384567 0.050685272 8 1 -0.024886047 -0.018897194 -0.031048339 9 6 -0.035995497 -0.020343685 -0.012821774 10 1 -0.008044622 -0.012067917 -0.009272060 11 1 -0.002485090 -0.005742111 0.008777630 12 1 -0.000182675 0.001534706 -0.003399467 13 6 -0.002191333 -0.001722247 -0.010101423 14 1 0.004365292 0.002644408 -0.006558053 15 1 -0.005163706 -0.004494413 -0.002279939 16 6 0.005488387 -0.007497983 0.002336722 17 1 -0.004571889 0.006330019 0.001186478 18 1 -0.001379320 -0.000841871 0.004383403 19 6 0.001797201 -0.000873231 0.001955621 20 1 -0.000693424 0.000096447 -0.000440567 21 8 -0.001795193 0.003432419 0.005420170 22 8 0.006822121 -0.008254833 -0.002220557 23 1 0.000243574 0.000176195 0.000642999 ------------------------------------------------------------------- Cartesian Forces: Max 0.052384567 RMS 0.013823993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013008840 RMS 0.002632983 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00931 0.00118 0.00430 0.00693 0.00917 Eigenvalues --- 0.01162 0.01257 0.01481 0.01586 0.01810 Eigenvalues --- 0.01910 0.02132 0.02364 0.02508 0.02699 Eigenvalues --- 0.02896 0.03298 0.03719 0.04126 0.04239 Eigenvalues --- 0.04688 0.04705 0.04818 0.05332 0.05720 Eigenvalues --- 0.06115 0.06560 0.06712 0.07237 0.07549 Eigenvalues --- 0.08496 0.08601 0.08880 0.09961 0.10038 Eigenvalues --- 0.10307 0.11828 0.19131 0.20597 0.21032 Eigenvalues --- 0.21444 0.23015 0.23849 0.24575 0.25112 Eigenvalues --- 0.25149 0.26152 0.26552 0.26788 0.27500 Eigenvalues --- 0.27790 0.29342 0.30690 0.30862 0.32145 Eigenvalues --- 0.33626 0.34744 0.41372 0.53715 0.54440 Eigenvalues --- 0.605241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D65 D60 D66 R5 1 0.45730 0.42041 -0.41102 0.37460 0.24448 A27 A31 R17 A28 D72 1 0.22284 -0.14018 0.11522 -0.11421 0.11250 RFO step: Lambda0=8.795349894D-04 Lambda=-2.32548836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.06768086 RMS(Int)= 0.00954721 Iteration 2 RMS(Cart)= 0.00528709 RMS(Int)= 0.00243626 Iteration 3 RMS(Cart)= 0.00004317 RMS(Int)= 0.00243514 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00243514 Iteration 1 RMS(Cart)= 0.00043242 RMS(Int)= 0.00028731 Iteration 2 RMS(Cart)= 0.00017927 RMS(Int)= 0.00031993 Iteration 3 RMS(Cart)= 0.00008161 RMS(Int)= 0.00035504 Iteration 4 RMS(Cart)= 0.00004006 RMS(Int)= 0.00037632 Iteration 5 RMS(Cart)= 0.00002062 RMS(Int)= 0.00038819 Iteration 6 RMS(Cart)= 0.00001089 RMS(Int)= 0.00039468 Iteration 7 RMS(Cart)= 0.00000582 RMS(Int)= 0.00039821 Iteration 8 RMS(Cart)= 0.00000314 RMS(Int)= 0.00040012 Iteration 9 RMS(Cart)= 0.00000169 RMS(Int)= 0.00040115 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00040172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73592 -0.00160 0.00000 -0.03077 -0.03151 2.70441 R2 2.63212 -0.00459 0.00000 -0.00828 -0.00915 2.62297 R3 2.04927 -0.00049 0.00000 0.00286 0.00286 2.05213 R4 4.06292 -0.01123 0.00000 0.00000 0.00000 4.06292 R5 4.09305 -0.00232 0.00000 0.07733 0.07956 4.17260 R6 2.04251 0.00102 0.00000 0.00507 0.00507 2.04759 R7 2.89514 -0.00077 0.00000 -0.01452 -0.01259 2.88255 R8 2.73329 -0.00388 0.00000 -0.02374 -0.02361 2.70967 R9 3.93249 -0.01151 0.00000 0.00000 0.00000 3.93249 R10 4.76325 -0.00446 0.00000 -0.04019 -0.03744 4.72581 R11 2.02712 -0.00021 0.00000 0.00338 0.00338 2.03049 R12 2.89917 0.00267 0.00000 -0.00050 -0.00200 2.89717 R13 2.03643 -0.00034 0.00000 0.00220 0.00220 2.03863 R14 2.05819 -0.00029 0.00000 0.00088 0.00334 2.06152 R15 2.66838 0.01301 0.00000 0.02582 0.02245 2.69083 R16 2.82223 0.00194 0.00000 0.02878 0.02865 2.85088 R17 3.72916 -0.00021 0.00000 0.08654 0.08527 3.81443 R18 2.00851 0.00802 0.00000 0.03817 0.04416 2.05266 R19 2.73664 0.00040 0.00000 -0.02975 -0.03035 2.70629 R20 2.07369 -0.00034 0.00000 0.00025 0.00025 2.07395 R21 2.11747 0.00002 0.00000 0.00170 0.00170 2.11917 R22 2.89452 -0.00235 0.00000 -0.01043 -0.00826 2.88626 R23 2.11312 -0.00155 0.00000 -0.01233 -0.01429 2.09883 R24 2.07375 0.00031 0.00000 0.00586 0.00586 2.07961 R25 2.07306 -0.00026 0.00000 -0.00047 -0.00047 2.07259 R26 2.70081 0.00405 0.00000 -0.00367 -0.00132 2.69949 R27 2.72569 0.00148 0.00000 -0.00451 -0.00277 2.72293 R28 2.07701 -0.00001 0.00000 -0.00029 -0.00029 2.07672 A1 2.08987 0.00274 0.00000 0.01444 0.01196 2.10183 A2 2.07238 -0.00131 0.00000 -0.00292 -0.00183 2.07055 A3 2.11468 -0.00139 0.00000 -0.01333 -0.01222 2.10246 A4 1.85796 0.00001 0.00000 -0.01165 -0.01084 1.84713 A5 2.34403 0.00050 0.00000 -0.03301 -0.03384 2.31019 A6 2.03302 0.00022 0.00000 0.00505 0.00364 2.03666 A7 2.06029 -0.00014 0.00000 0.02239 0.02243 2.08272 A8 1.80856 -0.00042 0.00000 -0.00519 -0.00638 1.80218 A9 1.51035 0.00001 0.00000 -0.01839 -0.01778 1.49258 A10 1.41826 -0.00139 0.00000 -0.03082 -0.02910 1.38916 A11 1.40987 0.00056 0.00000 0.02313 0.02201 1.43188 A12 2.06622 0.00012 0.00000 -0.00924 -0.00846 2.05775 A13 1.46364 -0.00025 0.00000 0.03355 0.03569 1.49933 A14 1.67472 0.00269 0.00000 0.08972 0.09217 1.76689 A15 2.31214 -0.00131 0.00000 -0.04034 -0.04206 2.27008 A16 1.80486 0.00109 0.00000 0.03789 0.04035 1.84521 A17 1.60955 0.00133 0.00000 0.02041 0.01938 1.62892 A18 2.11702 -0.00163 0.00000 -0.05459 -0.05525 2.06177 A19 1.19550 -0.00144 0.00000 -0.01394 -0.00887 1.18663 A20 2.40114 -0.00247 0.00000 -0.11154 -0.11839 2.28274 A21 2.06690 0.00009 0.00000 -0.00672 -0.00698 2.05992 A22 1.95086 -0.00009 0.00000 0.01555 0.01414 1.96500 A23 2.16622 0.00008 0.00000 -0.00885 -0.00888 2.15735 A24 2.16542 -0.00002 0.00000 -0.00837 -0.00807 2.15735 A25 1.63618 -0.00076 0.00000 0.03605 0.03451 1.67070 A26 1.86987 -0.00152 0.00000 -0.04295 -0.03722 1.83265 A27 2.96431 0.00299 0.00000 0.07772 0.07590 3.04022 A28 1.45465 0.00005 0.00000 -0.03585 -0.02790 1.42675 A29 1.76754 -0.00124 0.00000 -0.01921 -0.01817 1.74937 A30 1.12727 -0.00028 0.00000 -0.03452 -0.03449 1.09279 A31 1.51732 -0.00302 0.00000 -0.06949 -0.06725 1.45007 A32 1.84397 0.00077 0.00000 0.02911 0.02650 1.87047 A33 1.94622 -0.00056 0.00000 -0.05793 -0.05839 1.88783 A34 2.23311 -0.00244 0.00000 -0.02044 -0.01839 2.21472 A35 1.83712 -0.00001 0.00000 0.04360 0.04232 1.87943 A36 1.82511 0.00143 0.00000 0.02820 0.02850 1.85361 A37 1.97963 0.00051 0.00000 -0.00031 0.00430 1.98393 A38 1.88283 -0.00108 0.00000 -0.01729 -0.01787 1.86497 A39 1.89310 0.00195 0.00000 0.03563 0.02922 1.92232 A40 1.80668 0.00034 0.00000 0.00556 0.00431 1.81099 A41 2.04351 -0.00094 0.00000 -0.01937 -0.01899 2.02453 A42 1.84502 -0.00112 0.00000 -0.00817 -0.00462 1.84040 A43 1.81777 -0.00037 0.00000 0.00976 0.01113 1.82889 A44 1.96617 -0.00039 0.00000 -0.00333 -0.00512 1.96104 A45 1.97863 0.00062 0.00000 -0.00994 -0.00894 1.96969 A46 1.86322 0.00187 0.00000 0.02790 0.02650 1.88972 A47 1.99910 -0.00135 0.00000 -0.02008 -0.02015 1.97895 A48 1.83922 -0.00031 0.00000 -0.00241 -0.00209 1.83713 A49 1.76009 0.00021 0.00000 0.02536 0.02685 1.78694 A50 1.93718 -0.00059 0.00000 -0.00074 -0.00120 1.93598 A51 1.87446 -0.00027 0.00000 0.00127 0.00032 1.87478 A52 2.01876 0.00006 0.00000 0.00218 0.00218 2.02094 A53 1.81323 0.00153 0.00000 -0.00091 -0.00112 1.81211 A54 1.88673 -0.00013 0.00000 0.00169 0.00224 1.88897 A55 1.92257 -0.00044 0.00000 -0.00392 -0.00286 1.91971 A56 1.90936 0.00053 0.00000 0.02443 0.02124 1.93060 A57 1.86187 0.00121 0.00000 0.02150 0.01918 1.88105 D1 -0.92986 -0.00111 0.00000 -0.02850 -0.02895 -0.95881 D2 -1.11330 -0.00230 0.00000 -0.08546 -0.08134 -1.19464 D3 -2.93578 -0.00072 0.00000 -0.01684 -0.01561 -2.95138 D4 0.72701 -0.00115 0.00000 -0.04913 -0.04880 0.67821 D5 2.09325 -0.00081 0.00000 -0.04652 -0.04832 2.04492 D6 1.90981 -0.00200 0.00000 -0.10348 -0.10071 1.80910 D7 0.08733 -0.00041 0.00000 -0.03486 -0.03498 0.05235 D8 -2.53307 -0.00084 0.00000 -0.06715 -0.06817 -2.60124 D9 -0.11178 0.00096 0.00000 0.01640 0.01586 -0.09592 D10 2.99150 0.00021 0.00000 -0.03063 -0.03269 2.95881 D11 -3.13195 0.00064 0.00000 0.03408 0.03483 -3.09712 D12 -0.02867 -0.00012 0.00000 -0.01295 -0.01373 -0.04239 D13 0.29575 0.00142 0.00000 0.07081 0.07437 0.37012 D14 -1.50218 0.00319 0.00000 0.08509 0.08821 -1.41398 D15 2.44892 0.00146 0.00000 0.06831 0.07018 2.51910 D16 0.65099 0.00323 0.00000 0.08258 0.08402 0.73500 D17 -1.76806 0.00156 0.00000 0.05400 0.05700 -1.71106 D18 2.71719 0.00333 0.00000 0.06827 0.07084 2.78803 D19 2.00694 0.00081 0.00000 0.07014 0.06721 2.07416 D20 -2.20433 -0.00012 0.00000 0.03387 0.03356 -2.17078 D21 -0.09575 0.00024 0.00000 0.02644 0.02639 -0.06936 D22 -0.18953 0.00058 0.00000 0.01090 0.00984 -0.17969 D23 -2.20191 -0.00123 0.00000 -0.02620 -0.02571 -2.22762 D24 1.99451 -0.00099 0.00000 -0.01340 -0.01293 1.98158 D25 1.67472 0.00058 0.00000 -0.01006 -0.01037 1.66436 D26 -0.33765 -0.00123 0.00000 -0.04716 -0.04593 -0.38357 D27 -2.42442 -0.00099 0.00000 -0.03435 -0.03314 -2.45756 D28 2.17827 0.00145 0.00000 -0.00710 -0.00912 2.16915 D29 0.16590 -0.00036 0.00000 -0.04420 -0.04467 0.12122 D30 -1.92087 -0.00011 0.00000 -0.03140 -0.03189 -1.95276 D31 -2.79993 0.00011 0.00000 -0.02656 -0.02754 -2.82746 D32 1.47089 -0.00170 0.00000 -0.06366 -0.06309 1.40779 D33 -0.61588 -0.00145 0.00000 -0.05086 -0.05031 -0.66619 D34 1.23210 -0.00009 0.00000 -0.00528 -0.00565 1.22645 D35 -1.87120 0.00067 0.00000 0.04174 0.04292 -1.82828 D36 1.60250 0.00074 0.00000 -0.01856 -0.02151 1.58099 D37 -1.50080 0.00150 0.00000 0.02846 0.02706 -1.47374 D38 2.75723 0.00169 0.00000 0.05950 0.05591 2.81314 D39 -0.34607 0.00245 0.00000 0.10652 0.10448 -0.24159 D40 -0.87558 0.00162 0.00000 0.04305 0.04091 -0.83468 D41 2.30430 0.00237 0.00000 0.09006 0.08948 2.39378 D42 -1.84042 0.00320 0.00000 0.10964 0.11046 -1.72996 D43 0.14648 0.00335 0.00000 0.14929 0.14548 0.29197 D44 2.13030 0.00466 0.00000 0.15404 0.15470 2.28501 D45 -2.16598 0.00481 0.00000 0.19369 0.18972 -1.97625 D46 -0.06051 0.00430 0.00000 0.17303 0.17452 0.11401 D47 1.92640 0.00445 0.00000 0.21268 0.20954 2.13594 D48 -2.56102 -0.00198 0.00000 -0.08021 -0.08234 -2.64335 D49 -0.57065 -0.00195 0.00000 -0.08429 -0.08580 -0.65645 D50 1.42010 -0.00283 0.00000 -0.08474 -0.08598 1.33411 D51 2.13509 -0.00194 0.00000 -0.12998 -0.13250 2.00260 D52 -2.15772 -0.00191 0.00000 -0.13406 -0.13596 -2.29368 D53 -0.16698 -0.00280 0.00000 -0.13451 -0.13614 -0.30312 D54 1.71907 -0.00601 0.00000 -0.19420 -0.18554 1.53353 D55 -2.57375 -0.00598 0.00000 -0.19828 -0.18900 -2.76275 D56 -0.58300 -0.00686 0.00000 -0.19873 -0.18918 -0.77219 D57 0.17386 -0.00258 0.00000 -0.10781 -0.10947 0.06439 D58 2.16423 -0.00255 0.00000 -0.11188 -0.11293 2.05130 D59 -2.12822 -0.00343 0.00000 -0.11233 -0.11311 -2.24133 D60 -0.98246 0.00305 0.00000 -0.06639 -0.07028 -1.05275 D61 -3.03663 0.00219 0.00000 0.06139 0.05805 -2.97858 D62 0.79055 -0.00116 0.00000 -0.08146 -0.08700 0.70354 D63 2.86706 -0.00101 0.00000 -0.12323 -0.12909 2.73797 D64 -1.27082 -0.00087 0.00000 -0.04925 -0.05312 -1.32395 D65 0.65170 -0.00447 0.00000 -0.00018 -0.00130 0.65040 D66 2.72821 -0.00432 0.00000 -0.04195 -0.04339 2.68482 D67 -1.40967 -0.00418 0.00000 0.03203 0.03258 -1.37709 D68 2.68088 -0.00307 0.00000 -0.11987 -0.12018 2.56071 D69 -1.52579 -0.00292 0.00000 -0.16164 -0.16226 -1.68805 D70 0.61951 -0.00278 0.00000 -0.08766 -0.08630 0.53322 D71 1.27300 0.00056 0.00000 0.08034 0.08064 1.35364 D72 2.55234 0.00497 0.00000 0.11825 0.12162 2.67396 D73 -0.42935 0.00217 0.00000 0.05849 0.05829 -0.37106 D74 0.13203 -0.00025 0.00000 -0.03530 -0.03537 0.09666 D75 1.42996 -0.00390 0.00000 -0.04232 -0.04314 1.38682 D76 -2.61131 0.00227 0.00000 0.05251 0.05881 -2.55250 D77 -0.62014 0.00290 0.00000 0.08335 0.08371 -0.53642 D78 1.76826 0.00085 0.00000 0.10644 0.11240 1.88067 D79 -0.80120 0.00275 0.00000 0.04713 0.05089 -0.75031 D80 1.28250 0.00297 0.00000 0.06089 0.06332 1.34583 D81 -2.97214 0.00306 0.00000 0.06499 0.06649 -2.90565 D82 -3.06848 0.00099 0.00000 0.03059 0.03368 -3.03479 D83 -0.98477 0.00122 0.00000 0.04435 0.04612 -0.93866 D84 1.04377 0.00130 0.00000 0.04845 0.04929 1.09306 D85 1.21428 0.00185 0.00000 0.03982 0.04158 1.25586 D86 -2.98521 0.00207 0.00000 0.05359 0.05402 -2.93119 D87 -0.95667 0.00216 0.00000 0.05769 0.05719 -0.89948 D88 -0.18319 0.00047 0.00000 0.04811 0.04865 -0.13453 D89 -2.16800 0.00001 0.00000 0.02171 0.02208 -2.14592 D90 1.98265 0.00079 0.00000 0.03202 0.03305 2.01570 D91 -1.94735 0.00028 0.00000 0.00564 0.00485 -1.94250 D92 0.06220 0.00053 0.00000 0.00630 0.00408 0.06628 D93 2.10454 0.00072 0.00000 0.00212 0.00125 2.10579 D94 2.38056 -0.00083 0.00000 -0.05614 -0.05605 2.32452 D95 0.32701 -0.00078 0.00000 -0.05542 -0.05428 0.27273 D96 -1.69017 -0.00124 0.00000 -0.05514 -0.05500 -1.74516 Item Value Threshold Converged? Maximum Force 0.011818 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.315975 0.001800 NO RMS Displacement 0.068999 0.001200 NO Predicted change in Energy=-1.899472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657845 0.299096 1.404084 2 6 0 -0.892924 1.125378 0.259495 3 6 0 -1.071709 -1.521872 -0.018689 4 6 0 -0.677582 -1.083967 1.288585 5 1 0 -0.337367 0.769815 2.328737 6 1 0 -0.350352 -1.753054 2.069000 7 6 0 0.535544 0.498335 -1.219967 8 1 0 0.281910 1.499139 -1.572316 9 6 0 0.768398 -0.788329 -0.656188 10 1 0 1.142586 -1.668161 -1.171705 11 1 0 -0.931111 -2.471360 -0.501633 12 1 0 -0.686138 2.183033 0.371992 13 6 0 -2.329878 -0.717032 -0.364656 14 1 0 -3.012839 -1.238739 -1.047194 15 1 0 -2.922938 -0.617869 0.581930 16 6 0 -1.950232 0.709086 -0.758143 17 1 0 -1.553944 0.690314 -1.795520 18 1 0 -2.808635 1.397051 -0.788404 19 6 0 2.445499 0.530101 0.258275 20 1 0 2.413869 1.153047 1.160407 21 8 0 1.820113 1.193118 -0.841699 22 8 0 1.602720 -0.614466 0.494732 23 1 0 3.444366 0.201590 -0.061173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431114 0.000000 3 C 2.347657 2.667824 0.000000 4 C 1.388018 2.446754 1.433898 0.000000 5 H 1.085940 2.171827 3.361770 2.152712 0.000000 6 H 2.178987 3.442973 2.220866 1.078797 2.536237 7 C 2.889553 2.150003 2.847379 3.204402 3.664557 8 H 3.343980 2.208046 3.656850 3.972131 4.016670 9 C 2.731553 2.694576 2.080981 2.441394 3.544052 10 H 3.707605 3.741055 2.500789 3.115658 4.515205 11 H 3.373701 3.676588 1.074490 2.279038 4.343816 12 H 2.148310 1.083536 3.745347 3.393156 2.438787 13 C 2.637547 2.418445 1.533118 2.365995 3.665403 14 H 3.730912 3.433734 2.214943 3.306546 4.752826 15 H 2.578257 2.695150 2.145930 2.399632 3.414993 16 C 2.552172 1.525381 2.509137 3.003960 3.483368 17 H 3.345671 2.202116 2.878098 3.664395 4.300683 18 H 3.261657 2.200419 3.482741 3.874367 4.027053 19 C 3.316170 3.391080 4.081428 3.663385 3.476869 20 H 3.197505 3.427432 4.549144 3.818080 3.013497 21 O 3.461660 2.928786 4.051068 3.995211 3.858182 22 O 2.602243 3.051333 2.870463 2.459759 3.007282 23 H 4.357134 4.446156 4.833949 4.523821 4.509551 6 7 8 9 10 6 H 0.000000 7 C 4.082998 0.000000 8 H 4.922977 1.090912 0.000000 9 C 3.099830 1.423928 2.511667 0.000000 10 H 3.569067 2.250452 3.306515 1.086222 0.000000 11 H 2.731556 3.389125 4.287499 2.396834 2.322573 12 H 4.299462 2.620124 2.277095 3.464364 4.534195 13 C 3.303717 3.227896 3.631982 3.112778 3.689712 14 H 4.130862 3.954529 4.315913 3.827990 4.179409 15 H 3.180915 4.056334 4.403811 3.897173 4.550476 16 C 4.076087 2.537081 2.503901 3.105414 3.922736 17 H 4.727917 2.175793 2.018509 2.979553 3.636320 18 H 4.912338 3.489623 3.190048 4.193867 5.015434 19 C 4.038355 2.415396 2.995199 2.321027 2.928273 20 H 4.112406 3.102085 3.483218 3.126744 3.874805 21 O 4.675791 1.508618 1.730179 2.250923 2.958862 22 O 2.754849 2.305945 3.237986 1.432110 2.024601 23 H 4.770551 3.145172 3.737421 2.914582 3.166613 11 12 13 14 15 11 H 0.000000 12 H 4.742005 0.000000 13 C 2.247883 3.413929 0.000000 14 H 2.480037 4.374489 1.097485 0.000000 15 H 2.928637 3.590599 1.121419 1.745740 0.000000 16 C 3.349573 2.246700 1.527342 2.237567 2.121971 17 H 3.472499 2.771174 2.151759 2.531721 3.039368 18 H 4.309517 2.543478 2.208645 2.656325 2.439422 19 C 4.581236 3.542917 4.974697 5.884429 5.499337 20 H 5.204574 3.360433 5.322231 6.327978 5.652636 21 O 4.594919 2.955380 4.593329 5.414202 5.272848 22 O 3.295618 3.616619 4.026710 4.906184 4.526499 23 H 5.146208 4.601610 5.854730 6.688967 6.451950 16 17 18 19 20 16 C 0.000000 17 H 1.110652 0.000000 18 H 1.100484 1.757273 0.000000 19 C 4.515262 4.498809 5.427067 0.000000 20 H 4.787830 4.969423 5.579601 1.096769 0.000000 21 O 3.802206 3.542153 4.633544 1.428510 2.088678 22 O 3.993113 4.112448 5.015245 1.440910 2.055526 23 H 5.463058 5.313183 6.407652 1.098955 1.859960 21 22 23 21 O 0.000000 22 O 2.258465 0.000000 23 H 2.056829 2.089650 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611558 -0.483738 1.395882 2 6 0 -0.636272 0.885512 0.980393 3 6 0 -1.349133 -0.993895 -0.773730 4 6 0 -0.912849 -1.496857 0.496211 5 1 0 -0.228951 -0.720855 2.384140 6 1 0 -0.754545 -2.544089 0.701265 7 6 0 0.676106 1.006830 -0.718272 8 1 0 0.645295 2.047326 -0.391919 9 6 0 0.621191 -0.379318 -1.039443 10 1 0 0.821136 -0.833200 -2.005823 11 1 0 -1.393001 -1.478755 -1.731600 12 1 0 -0.219125 1.610695 1.668977 13 6 0 -2.403019 0.073821 -0.457884 14 1 0 -3.157985 0.194240 -1.245283 15 1 0 -2.991206 -0.299789 0.420769 16 6 0 -1.725449 1.355903 0.021636 17 1 0 -1.310362 1.882533 -0.863751 18 1 0 -2.422042 2.071463 0.484018 19 6 0 2.505859 -0.194799 0.302626 20 1 0 2.576209 -0.234388 1.396420 21 8 0 2.064376 1.091721 -0.133953 22 8 0 1.438214 -1.077823 -0.093133 23 1 0 3.424605 -0.447104 -0.245051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1124396 1.0728506 0.9500571 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0716699512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.022745 -0.000326 -0.011153 Ang= 2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.965620620227E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0026 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 0.001236686 0.003819362 0.004247767 2 6 0.007382472 -0.004266500 -0.011527056 3 6 0.022056932 0.017778103 0.005143049 4 6 -0.006689040 0.000261823 0.000160253 5 1 0.001772247 0.000024904 -0.000363313 6 1 0.002937355 0.000001020 -0.000841153 7 6 0.050497053 0.038221880 0.065535929 8 1 -0.026082643 -0.018761790 -0.031239269 9 6 -0.035524616 -0.018308208 -0.024122175 10 1 -0.010771317 -0.000599935 -0.002752169 11 1 -0.002317961 -0.004287787 0.007456680 12 1 -0.000134513 0.001138751 -0.003407758 13 6 -0.003052441 -0.006215986 -0.005875759 14 1 0.004547464 0.001672391 -0.005761469 15 1 -0.004312555 -0.004592895 -0.002177891 16 6 0.002749417 -0.004193895 0.003575204 17 1 -0.004854629 0.004518718 -0.001978418 18 1 -0.000942714 -0.000663506 0.003621244 19 6 -0.001143522 0.000807252 -0.000961583 20 1 -0.000504316 0.000339249 -0.000123403 21 8 -0.002967260 0.001539195 0.004559818 22 8 0.005915096 -0.008362842 -0.003605371 23 1 0.000202809 0.000130696 0.000436843 ------------------------------------------------------------------- Cartesian Forces: Max 0.065535929 RMS 0.014382360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010522072 RMS 0.002031657 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01108 0.00334 0.00426 0.00695 0.00917 Eigenvalues --- 0.01177 0.01292 0.01488 0.01591 0.01830 Eigenvalues --- 0.01920 0.02135 0.02348 0.02510 0.02709 Eigenvalues --- 0.02903 0.03302 0.03799 0.04201 0.04350 Eigenvalues --- 0.04768 0.04815 0.04985 0.05446 0.05722 Eigenvalues --- 0.06212 0.06593 0.06755 0.07250 0.07570 Eigenvalues --- 0.08515 0.08822 0.08890 0.10043 0.10227 Eigenvalues --- 0.10366 0.12088 0.19299 0.20889 0.21101 Eigenvalues --- 0.21769 0.23089 0.23887 0.24632 0.25113 Eigenvalues --- 0.25151 0.26187 0.26580 0.26805 0.27539 Eigenvalues --- 0.27866 0.29386 0.30814 0.31191 0.32230 Eigenvalues --- 0.33982 0.34960 0.41649 0.54072 0.54694 Eigenvalues --- 0.607651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D60 D65 D66 R5 1 0.43338 -0.39970 0.38864 0.34074 0.25866 A27 D72 A31 R17 A25 1 0.23324 0.16164 -0.11596 0.09863 0.09841 RFO step: Lambda0=1.517936503D-03 Lambda=-1.81167331D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05610607 RMS(Int)= 0.02498314 Iteration 2 RMS(Cart)= 0.00501285 RMS(Int)= 0.00232270 Iteration 3 RMS(Cart)= 0.00019537 RMS(Int)= 0.00226537 Iteration 4 RMS(Cart)= 0.00000439 RMS(Int)= 0.00226536 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00226536 Iteration 1 RMS(Cart)= 0.00042139 RMS(Int)= 0.00022395 Iteration 2 RMS(Cart)= 0.00015233 RMS(Int)= 0.00024831 Iteration 3 RMS(Cart)= 0.00005906 RMS(Int)= 0.00026970 Iteration 4 RMS(Cart)= 0.00002523 RMS(Int)= 0.00028062 Iteration 5 RMS(Cart)= 0.00001189 RMS(Int)= 0.00028604 Iteration 6 RMS(Cart)= 0.00000601 RMS(Int)= 0.00028879 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.00029022 Iteration 8 RMS(Cart)= 0.00000170 RMS(Int)= 0.00029097 Iteration 9 RMS(Cart)= 0.00000092 RMS(Int)= 0.00029138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70441 0.00149 0.00000 -0.01305 -0.01326 2.69115 R2 2.62297 0.00138 0.00000 -0.01881 -0.01868 2.60429 R3 2.05213 0.00022 0.00000 0.00065 0.00065 2.05278 R4 4.06292 -0.01052 0.00000 0.00000 0.00000 4.06292 R5 4.17260 -0.00217 0.00000 -0.08757 -0.08303 4.08957 R6 2.04759 0.00073 0.00000 0.00321 0.00321 2.05080 R7 2.88255 0.00131 0.00000 0.01410 0.01628 2.89883 R8 2.70967 -0.00026 0.00000 -0.01495 -0.01452 2.69516 R9 3.93249 -0.00888 0.00000 0.00000 0.00000 3.93249 R10 4.72581 -0.00563 0.00000 -0.04951 -0.04741 4.67840 R11 2.03049 0.00013 0.00000 0.00453 0.00453 2.03502 R12 2.89717 0.00030 0.00000 -0.01180 -0.01312 2.88405 R13 2.03863 0.00028 0.00000 0.00379 0.00379 2.04242 R14 2.06152 -0.00071 0.00000 0.00587 0.00752 2.06905 R15 2.69083 0.00043 0.00000 0.00236 0.00027 2.69111 R16 2.85088 -0.00125 0.00000 -0.01727 -0.01800 2.83287 R17 3.81443 0.00156 0.00000 0.06266 0.06003 3.87446 R18 2.05266 -0.00131 0.00000 -0.01493 -0.00928 2.04338 R19 2.70629 -0.00049 0.00000 -0.02435 -0.02459 2.68171 R20 2.07395 -0.00004 0.00000 -0.00111 -0.00111 2.07283 R21 2.11917 0.00004 0.00000 0.00040 0.00040 2.11957 R22 2.88626 0.00064 0.00000 0.01448 0.01447 2.90073 R23 2.09883 0.00066 0.00000 -0.00415 -0.00463 2.09420 R24 2.07961 0.00022 0.00000 0.00394 0.00394 2.08355 R25 2.07259 0.00011 0.00000 0.00104 0.00104 2.07363 R26 2.69949 -0.00046 0.00000 -0.00412 -0.00244 2.69705 R27 2.72293 0.00073 0.00000 0.00670 0.00858 2.73150 R28 2.07672 0.00002 0.00000 0.00101 0.00101 2.07773 A1 2.10183 -0.00116 0.00000 -0.00173 -0.00359 2.09824 A2 2.07055 0.00039 0.00000 -0.00150 -0.00063 2.06992 A3 2.10246 0.00071 0.00000 0.00481 0.00562 2.10808 A4 1.84713 -0.00029 0.00000 0.00770 0.00670 1.85383 A5 2.31019 -0.00040 0.00000 0.00463 0.00466 2.31485 A6 2.03666 0.00013 0.00000 0.00763 0.00726 2.04392 A7 2.08272 0.00020 0.00000 -0.00376 -0.00413 2.07859 A8 1.80218 0.00013 0.00000 -0.01565 -0.01638 1.78580 A9 1.49258 -0.00025 0.00000 0.00951 0.01143 1.50400 A10 1.38916 -0.00102 0.00000 -0.03535 -0.03316 1.35600 A11 1.43188 0.00089 0.00000 0.02939 0.02737 1.45925 A12 2.05775 -0.00014 0.00000 -0.00531 -0.00456 2.05319 A13 1.49933 0.00022 0.00000 0.02462 0.02519 1.52451 A14 1.76689 0.00214 0.00000 0.07579 0.07496 1.84185 A15 2.27008 -0.00146 0.00000 -0.04358 -0.04431 2.22578 A16 1.84521 0.00202 0.00000 0.03983 0.04233 1.88754 A17 1.62892 0.00047 0.00000 0.01694 0.01613 1.64506 A18 2.06177 0.00009 0.00000 -0.03294 -0.03261 2.02916 A19 1.18663 0.00022 0.00000 0.00952 0.01603 1.20267 A20 2.28274 -0.00299 0.00000 -0.10876 -0.11193 2.17082 A21 2.05992 -0.00107 0.00000 -0.00755 -0.00885 2.05107 A22 1.96500 0.00021 0.00000 0.01797 0.01717 1.98217 A23 2.15735 -0.00011 0.00000 -0.00895 -0.00887 2.14848 A24 2.15735 -0.00019 0.00000 -0.01094 -0.01060 2.14675 A25 1.67070 0.00215 0.00000 0.00026 0.00026 1.67095 A26 1.83265 -0.00150 0.00000 -0.02401 -0.01953 1.81312 A27 3.04022 0.00583 0.00000 -0.04660 -0.04944 2.99078 A28 1.42675 -0.00233 0.00000 0.01468 0.02327 1.45002 A29 1.74937 0.00042 0.00000 0.02356 0.02495 1.77433 A30 1.09279 0.00037 0.00000 0.00763 0.00710 1.09988 A31 1.45007 -0.00336 0.00000 0.00704 0.01257 1.46264 A32 1.87047 0.00030 0.00000 0.04985 0.04758 1.91805 A33 1.88783 -0.00090 0.00000 -0.02841 -0.02759 1.86024 A34 2.21472 -0.00375 0.00000 -0.06287 -0.05819 2.15653 A35 1.87943 0.00068 0.00000 0.02436 0.02086 1.90030 A36 1.85361 0.00195 0.00000 0.03703 0.03853 1.89213 A37 1.98393 0.00069 0.00000 0.00895 0.01233 1.99626 A38 1.86497 -0.00008 0.00000 -0.00908 -0.00946 1.85550 A39 1.92232 -0.00109 0.00000 -0.00397 -0.00871 1.91361 A40 1.81099 -0.00016 0.00000 0.00395 0.00311 1.81409 A41 2.02453 0.00024 0.00000 -0.00038 -0.00109 2.02343 A42 1.84040 0.00045 0.00000 -0.00073 0.00300 1.84340 A43 1.82889 0.00123 0.00000 0.03015 0.03132 1.86022 A44 1.96104 -0.00072 0.00000 -0.00427 -0.00438 1.95666 A45 1.96969 -0.00019 0.00000 -0.01332 -0.01254 1.95715 A46 1.88972 0.00000 0.00000 0.01742 0.01416 1.90387 A47 1.97895 -0.00063 0.00000 -0.02371 -0.02305 1.95590 A48 1.83713 0.00025 0.00000 -0.00587 -0.00580 1.83133 A49 1.78694 -0.00040 0.00000 -0.02595 -0.02446 1.76248 A50 1.93598 0.00031 0.00000 -0.00419 -0.00443 1.93155 A51 1.87478 0.00031 0.00000 -0.01043 -0.01064 1.86413 A52 2.02094 0.00004 0.00000 0.00081 0.00080 2.02175 A53 1.81211 0.00066 0.00000 0.01230 0.01236 1.82447 A54 1.88897 -0.00076 0.00000 0.00162 0.00182 1.89079 A55 1.91971 -0.00048 0.00000 0.00120 0.00135 1.92106 A56 1.93060 -0.00004 0.00000 -0.00061 -0.00438 1.92622 A57 1.88105 -0.00044 0.00000 0.00938 0.00731 1.88836 D1 -0.95881 0.00009 0.00000 -0.02355 -0.02453 -0.98335 D2 -1.19464 -0.00163 0.00000 -0.05607 -0.05230 -1.24694 D3 -2.95138 0.00005 0.00000 -0.01344 -0.01263 -2.96402 D4 0.67821 -0.00031 0.00000 -0.00895 -0.00837 0.66984 D5 2.04492 -0.00033 0.00000 -0.01016 -0.01210 2.03283 D6 1.80910 -0.00205 0.00000 -0.04268 -0.03986 1.76924 D7 0.05235 -0.00037 0.00000 -0.00005 -0.00020 0.05216 D8 -2.60124 -0.00074 0.00000 0.00444 0.00407 -2.59717 D9 -0.09592 0.00003 0.00000 -0.00245 -0.00252 -0.09843 D10 2.95881 -0.00112 0.00000 -0.02673 -0.02806 2.93075 D11 -3.09712 0.00049 0.00000 -0.01557 -0.01471 -3.11183 D12 -0.04239 -0.00066 0.00000 -0.03985 -0.04025 -0.08265 D13 0.37012 0.00243 0.00000 0.07306 0.07669 0.44681 D14 -1.41398 0.00159 0.00000 0.05215 0.05369 -1.36028 D15 2.51910 0.00251 0.00000 0.07763 0.07997 2.59906 D16 0.73500 0.00167 0.00000 0.05673 0.05697 0.79197 D17 -1.71106 0.00231 0.00000 0.07377 0.07718 -1.63388 D18 2.78803 0.00147 0.00000 0.05286 0.05418 2.84222 D19 2.07416 0.00145 0.00000 0.04835 0.04609 2.12025 D20 -2.17078 0.00059 0.00000 0.02720 0.02654 -2.14424 D21 -0.06936 0.00045 0.00000 0.02248 0.02208 -0.04728 D22 -0.17969 -0.00059 0.00000 -0.02355 -0.02530 -0.20499 D23 -2.22762 -0.00097 0.00000 -0.06027 -0.05932 -2.28694 D24 1.98158 -0.00064 0.00000 -0.04033 -0.04024 1.94133 D25 1.66436 -0.00105 0.00000 -0.00964 -0.01154 1.65282 D26 -0.38357 -0.00143 0.00000 -0.04636 -0.04556 -0.42913 D27 -2.45756 -0.00110 0.00000 -0.02642 -0.02648 -2.48404 D28 2.16915 -0.00042 0.00000 -0.00019 -0.00300 2.16615 D29 0.12122 -0.00079 0.00000 -0.03691 -0.03702 0.08420 D30 -1.95276 -0.00047 0.00000 -0.01697 -0.01794 -1.97071 D31 -2.82746 -0.00104 0.00000 -0.02257 -0.02427 -2.85173 D32 1.40779 -0.00141 0.00000 -0.05929 -0.05829 1.34950 D33 -0.66619 -0.00109 0.00000 -0.03934 -0.03921 -0.70540 D34 1.22645 -0.00013 0.00000 -0.01306 -0.01270 1.21375 D35 -1.82828 0.00102 0.00000 0.01110 0.01272 -1.81556 D36 1.58099 -0.00141 0.00000 -0.04616 -0.04867 1.53232 D37 -1.47374 -0.00026 0.00000 -0.02200 -0.02326 -1.49699 D38 2.81314 0.00076 0.00000 0.03232 0.02952 2.84266 D39 -0.24159 0.00191 0.00000 0.05648 0.05494 -0.18665 D40 -0.83468 -0.00043 0.00000 0.01157 0.00979 -0.82489 D41 2.39378 0.00072 0.00000 0.03573 0.03520 2.42899 D42 -1.72996 0.00226 0.00000 0.08462 0.08771 -1.64225 D43 0.29197 0.00276 0.00000 0.12440 0.12228 0.41424 D44 2.28501 0.00375 0.00000 0.12868 0.13155 2.41655 D45 -1.97625 0.00424 0.00000 0.16846 0.16612 -1.81014 D46 0.11401 0.00468 0.00000 0.14058 0.14538 0.25939 D47 2.13594 0.00518 0.00000 0.18036 0.17995 2.31589 D48 -2.64335 -0.00132 0.00000 -0.07077 -0.07213 -2.71549 D49 -0.65645 -0.00120 0.00000 -0.06685 -0.06777 -0.72422 D50 1.33411 -0.00125 0.00000 -0.07454 -0.07349 1.26062 D51 2.00260 -0.00273 0.00000 -0.11139 -0.11334 1.88926 D52 -2.29368 -0.00261 0.00000 -0.10746 -0.10898 -2.40266 D53 -0.30312 -0.00267 0.00000 -0.11516 -0.11470 -0.41782 D54 1.53353 -0.00453 0.00000 -0.14470 -0.13785 1.39568 D55 -2.76275 -0.00441 0.00000 -0.14078 -0.13349 -2.89623 D56 -0.77219 -0.00446 0.00000 -0.14847 -0.13921 -0.91139 D57 0.06439 -0.00262 0.00000 -0.10323 -0.10386 -0.03947 D58 2.05130 -0.00250 0.00000 -0.09931 -0.09950 1.95180 D59 -2.24133 -0.00255 0.00000 -0.10700 -0.10522 -2.34654 D60 -1.05275 0.00097 0.00000 0.24977 0.24854 -0.80420 D61 -2.97858 0.00048 0.00000 0.01232 0.01333 -2.96525 D62 0.70354 -0.00102 0.00000 -0.07394 -0.07867 0.62487 D63 2.73797 -0.00073 0.00000 -0.10483 -0.11043 2.62754 D64 -1.32395 -0.00047 0.00000 -0.07839 -0.08266 -1.40661 D65 0.65040 -0.00328 0.00000 -0.32606 -0.32483 0.32557 D66 2.68482 -0.00299 0.00000 -0.35695 -0.35658 2.32825 D67 -1.37709 -0.00273 0.00000 -0.33050 -0.32881 -1.70591 D68 2.56071 -0.00203 0.00000 -0.09487 -0.09477 2.46594 D69 -1.68805 -0.00173 0.00000 -0.12575 -0.12652 -1.81457 D70 0.53322 -0.00148 0.00000 -0.09931 -0.09875 0.43446 D71 1.35364 0.00247 0.00000 0.07443 0.07444 1.42808 D72 2.67396 0.00597 0.00000 0.03623 0.04029 2.71425 D73 -0.37106 0.00041 0.00000 0.07249 0.07152 -0.29954 D74 0.09666 -0.00061 0.00000 -0.03087 -0.03039 0.06627 D75 1.38682 -0.00364 0.00000 0.00784 0.00299 1.38981 D76 -2.55250 0.00243 0.00000 0.05039 0.05361 -2.49889 D77 -0.53642 0.00268 0.00000 0.10677 0.10570 -0.43072 D78 1.88067 -0.00014 0.00000 0.07329 0.07713 1.95780 D79 -0.75031 0.00187 0.00000 0.06680 0.06862 -0.68169 D80 1.34583 0.00169 0.00000 0.08660 0.08844 1.43426 D81 -2.90565 0.00163 0.00000 0.07679 0.07685 -2.82880 D82 -3.03479 0.00172 0.00000 0.05812 0.06031 -2.97448 D83 -0.93866 0.00154 0.00000 0.07792 0.08013 -0.85853 D84 1.09306 0.00148 0.00000 0.06810 0.06854 1.16159 D85 1.25586 0.00150 0.00000 0.05394 0.05509 1.31095 D86 -2.93119 0.00132 0.00000 0.07374 0.07491 -2.85628 D87 -0.89948 0.00126 0.00000 0.06392 0.06331 -0.83616 D88 -0.13453 0.00100 0.00000 0.04629 0.04455 -0.08999 D89 -2.14592 -0.00010 0.00000 0.00135 -0.00020 -2.14612 D90 2.01570 0.00050 0.00000 0.02338 0.02280 2.03849 D91 -1.94250 0.00025 0.00000 -0.00344 -0.00356 -1.94605 D92 0.06628 0.00110 0.00000 -0.01084 -0.01132 0.05496 D93 2.10579 0.00054 0.00000 -0.00269 -0.00276 2.10303 D94 2.32452 -0.00135 0.00000 -0.05735 -0.05719 2.26733 D95 0.27273 -0.00215 0.00000 -0.05391 -0.05333 0.21941 D96 -1.74516 -0.00141 0.00000 -0.06273 -0.06258 -1.80774 Item Value Threshold Converged? Maximum Force 0.005126 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.264226 0.001800 NO RMS Displacement 0.057491 0.001200 NO Predicted change in Energy=-1.551780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651281 0.350112 1.406921 2 6 0 -0.893573 1.146901 0.251726 3 6 0 -1.059582 -1.508255 0.033967 4 6 0 -0.664706 -1.024978 1.316389 5 1 0 -0.341545 0.843932 2.323554 6 1 0 -0.305556 -1.671867 2.104220 7 6 0 0.560636 0.541015 -1.211385 8 1 0 0.279186 1.552739 -1.521209 9 6 0 0.746212 -0.772079 -0.692418 10 1 0 1.022054 -1.622020 -1.301302 11 1 0 -0.911204 -2.495777 -0.369107 12 1 0 -0.705662 2.212294 0.337548 13 6 0 -2.316399 -0.754372 -0.391804 14 1 0 -2.942837 -1.290680 -1.115080 15 1 0 -2.962879 -0.678480 0.521628 16 6 0 -1.951394 0.690174 -0.760973 17 1 0 -1.570148 0.712999 -1.801280 18 1 0 -2.833514 1.351598 -0.767176 19 6 0 2.453872 0.472304 0.266526 20 1 0 2.407152 1.013224 1.220114 21 8 0 1.820785 1.222313 -0.769642 22 8 0 1.631868 -0.707415 0.414502 23 1 0 3.460021 0.190569 -0.075769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424097 0.000000 3 C 2.346325 2.669238 0.000000 4 C 1.378132 2.429597 1.426216 0.000000 5 H 1.086283 2.165409 3.360145 2.147473 0.000000 6 H 2.166598 3.423879 2.209360 1.080801 2.525599 7 C 2.891490 2.150004 2.894048 3.216122 3.660804 8 H 3.299398 2.164109 3.685181 3.948104 3.958525 9 C 2.760348 2.694955 2.080982 2.467783 3.590375 10 H 3.744840 3.707890 2.475701 3.170793 4.591286 11 H 3.364657 3.695246 1.076886 2.250535 4.327654 12 H 2.148078 1.085237 3.749654 3.382268 2.439101 13 C 2.688478 2.460366 1.526175 2.391494 3.718574 14 H 3.782052 3.465464 2.216821 3.342532 4.811184 15 H 2.680528 2.772524 2.132810 2.456278 3.526481 16 C 2.550627 1.533996 2.502068 2.985422 3.482752 17 H 3.356868 2.204736 2.926223 3.682425 4.305911 18 H 3.239107 2.200781 3.459396 3.833156 4.002530 19 C 3.310197 3.414774 4.039933 3.615190 3.490534 20 H 3.135064 3.442445 4.447814 3.687797 2.966745 21 O 3.407238 2.901141 4.049482 3.947089 3.792981 22 O 2.704816 3.137329 2.833736 2.487670 3.153652 23 H 4.373400 4.469407 4.829582 4.519849 4.542636 6 7 8 9 10 6 H 0.000000 7 C 4.079261 0.000000 8 H 4.887100 1.094893 0.000000 9 C 3.120419 1.424072 2.511929 0.000000 10 H 3.655491 2.213529 3.267921 1.081309 0.000000 11 H 2.676375 3.478196 4.374340 2.413026 2.317310 12 H 4.285781 2.606890 2.204522 3.474946 4.513623 13 C 3.333980 3.259919 3.651763 3.077380 3.567250 14 H 4.179049 3.954580 4.316411 3.749223 3.983067 15 H 3.248504 4.111649 4.434243 3.903847 4.482526 16 C 4.061693 2.556445 2.509475 3.069195 3.805205 17 H 4.747601 2.217610 2.050278 2.966573 3.524458 18 H 4.876149 3.517758 3.209038 4.162935 4.898275 19 C 3.948295 2.402766 3.015393 2.320380 2.982345 20 H 3.917926 3.089464 3.512003 3.099000 3.901352 21 O 4.599640 1.499093 1.746586 2.266775 3.001810 22 O 2.745710 2.312926 3.268796 1.419098 2.037734 23 H 4.732926 3.133507 3.750002 2.944776 3.275835 11 12 13 14 15 11 H 0.000000 12 H 4.765243 0.000000 13 C 2.237762 3.453626 0.000000 14 H 2.477149 4.402942 1.096895 0.000000 15 H 2.881900 3.672259 1.121630 1.747571 0.000000 16 C 3.374290 2.252874 1.535000 2.243241 2.131052 17 H 3.575132 2.751328 2.167185 2.523861 3.044966 18 H 4.319262 2.547345 2.200777 2.667325 2.408105 19 C 4.531807 3.607667 4.969267 5.843065 5.543516 20 H 5.084309 3.450551 5.294772 6.275626 5.673357 21 O 4.631240 2.930677 4.600689 5.396902 5.306961 22 O 3.206165 3.740945 4.030031 4.858780 4.596087 23 H 5.139077 4.648776 5.861725 6.653635 6.508899 16 17 18 19 20 16 C 0.000000 17 H 1.108201 0.000000 18 H 1.102568 1.753076 0.000000 19 C 4.528751 4.530617 5.458768 0.000000 20 H 4.798540 5.003786 5.615015 1.097318 0.000000 21 O 3.809538 3.580797 4.656095 1.427220 2.084867 22 O 4.021786 4.144898 5.057226 1.445450 2.051993 23 H 5.477455 5.343493 6.436972 1.099489 1.861346 21 22 23 21 O 0.000000 22 O 2.271946 0.000000 23 H 2.057437 2.094967 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597228 -0.402338 1.441118 2 6 0 -0.649350 0.934899 0.954156 3 6 0 -1.329401 -1.054405 -0.690542 4 6 0 -0.878863 -1.457924 0.601077 5 1 0 -0.219041 -0.575924 2.444538 6 1 0 -0.673635 -2.487537 0.857804 7 6 0 0.692757 1.015693 -0.723562 8 1 0 0.623718 2.056108 -0.389554 9 6 0 0.603339 -0.368917 -1.044248 10 1 0 0.721389 -0.759402 -2.045655 11 1 0 -1.368441 -1.649539 -1.587189 12 1 0 -0.257551 1.712621 1.601751 13 6 0 -2.402316 0.015348 -0.506987 14 1 0 -3.104042 0.101351 -1.345653 15 1 0 -3.043532 -0.325017 0.348027 16 6 0 -1.751078 1.324428 -0.039628 17 1 0 -1.347260 1.862744 -0.920114 18 1 0 -2.485296 2.016812 0.404428 19 6 0 2.498377 -0.207348 0.284997 20 1 0 2.535555 -0.300995 1.377679 21 8 0 2.051084 1.093847 -0.094183 22 8 0 1.456817 -1.097491 -0.175574 23 1 0 3.437502 -0.418687 -0.246282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0939783 1.0705279 0.9512689 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.7131903761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.014946 -0.000511 -0.004342 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.806415665058E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0022 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 0.000495605 0.013886251 0.004781902 2 6 -0.001183831 -0.004446656 -0.013253840 3 6 0.020212943 0.011918880 -0.001149374 4 6 -0.004627675 -0.008233116 0.002172007 5 1 0.002478930 0.000161726 -0.000034626 6 1 0.002120117 -0.000485058 -0.000555277 7 6 0.044134735 0.037713796 0.067634744 8 1 -0.022928486 -0.019205164 -0.031660952 9 6 -0.035140603 -0.014363617 -0.029130532 10 1 -0.007814030 -0.004012194 -0.000967324 11 1 -0.001693892 -0.003407359 0.005846638 12 1 -0.000825136 0.000248169 -0.003302620 13 6 0.001074952 0.000385379 -0.001716551 14 1 0.005124624 0.002079388 -0.005428276 15 1 -0.003255101 -0.003822585 -0.002479385 16 6 0.002721529 -0.002832913 0.005970909 17 1 -0.003700355 0.002824676 -0.001535860 18 1 -0.000069407 -0.000394230 0.003505508 19 6 -0.000726136 0.000051796 0.001422703 20 1 0.000029482 0.000735853 -0.000005599 21 8 -0.004228733 -0.002628917 0.002829158 22 8 0.008288200 -0.005778234 -0.003419513 23 1 -0.000487730 -0.000395872 0.000476159 ------------------------------------------------------------------- Cartesian Forces: Max 0.067634744 RMS 0.014076995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009292198 RMS 0.001912430 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01306 0.00213 0.00423 0.00693 0.00929 Eigenvalues --- 0.01193 0.01310 0.01489 0.01596 0.01831 Eigenvalues --- 0.01930 0.02161 0.02403 0.02508 0.02723 Eigenvalues --- 0.03000 0.03346 0.03830 0.04208 0.04432 Eigenvalues --- 0.04791 0.04885 0.05126 0.05500 0.05724 Eigenvalues --- 0.06289 0.06613 0.06786 0.07255 0.07594 Eigenvalues --- 0.08528 0.08881 0.09118 0.10069 0.10374 Eigenvalues --- 0.10381 0.12175 0.19616 0.21072 0.21220 Eigenvalues --- 0.22029 0.23183 0.23921 0.24690 0.25114 Eigenvalues --- 0.25154 0.26207 0.26603 0.26824 0.27568 Eigenvalues --- 0.27932 0.29450 0.30891 0.31498 0.32353 Eigenvalues --- 0.34208 0.35161 0.41911 0.54299 0.54847 Eigenvalues --- 0.608981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D65 D60 D66 R5 1 0.44437 0.40999 -0.39922 0.35078 0.27601 A27 A31 R17 A28 D72 1 0.24831 -0.16366 0.15823 -0.13557 0.11841 RFO step: Lambda0=1.512513320D-03 Lambda=-1.61241425D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.06607755 RMS(Int)= 0.01383976 Iteration 2 RMS(Cart)= 0.00665675 RMS(Int)= 0.00220236 Iteration 3 RMS(Cart)= 0.00026890 RMS(Int)= 0.00218820 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00218820 Iteration 1 RMS(Cart)= 0.00041648 RMS(Int)= 0.00020378 Iteration 2 RMS(Cart)= 0.00014186 RMS(Int)= 0.00022538 Iteration 3 RMS(Cart)= 0.00005046 RMS(Int)= 0.00024211 Iteration 4 RMS(Cart)= 0.00001937 RMS(Int)= 0.00024947 Iteration 5 RMS(Cart)= 0.00000826 RMS(Int)= 0.00025264 Iteration 6 RMS(Cart)= 0.00000390 RMS(Int)= 0.00025408 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00025476 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00025510 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.00025528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69115 0.00137 0.00000 -0.02575 -0.02689 2.66427 R2 2.60429 0.00929 0.00000 0.04970 0.04879 2.65308 R3 2.05278 0.00075 0.00000 0.00058 0.00058 2.05336 R4 4.06292 -0.00411 0.00000 0.00000 0.00000 4.06292 R5 4.08957 -0.00466 0.00000 0.00827 0.01211 4.10168 R6 2.05080 -0.00016 0.00000 0.00286 0.00286 2.05366 R7 2.89883 -0.00344 0.00000 -0.02572 -0.02398 2.87485 R8 2.69516 0.00129 0.00000 -0.01434 -0.01397 2.68119 R9 3.93249 -0.00910 0.00000 0.00000 0.00000 3.93249 R10 4.67840 -0.00551 0.00000 -0.03249 -0.02996 4.64844 R11 2.03502 0.00070 0.00000 0.00718 0.00718 2.04220 R12 2.88405 0.00072 0.00000 -0.00604 -0.00728 2.87677 R13 2.04242 0.00059 0.00000 0.00098 0.00098 2.04340 R14 2.06905 -0.00088 0.00000 0.00045 0.00505 2.07410 R15 2.69111 0.00098 0.00000 -0.01577 -0.01652 2.67459 R16 2.83287 -0.00310 0.00000 0.01112 0.01064 2.84352 R17 3.87446 -0.00065 0.00000 0.10343 0.10144 3.97590 R18 2.04338 0.00222 0.00000 0.01571 0.02006 2.06344 R19 2.68171 0.00207 0.00000 -0.01730 -0.01753 2.66418 R20 2.07283 -0.00036 0.00000 -0.00042 -0.00042 2.07241 R21 2.11957 -0.00040 0.00000 -0.00253 -0.00253 2.11705 R22 2.90073 -0.00247 0.00000 -0.00920 -0.00894 2.89179 R23 2.09420 0.00033 0.00000 0.00806 0.00695 2.10115 R24 2.08355 -0.00020 0.00000 0.00235 0.00235 2.08590 R25 2.07363 0.00036 0.00000 0.00118 0.00118 2.07481 R26 2.69705 0.00104 0.00000 -0.00157 -0.00019 2.69687 R27 2.73150 -0.00072 0.00000 -0.00027 0.00120 2.73271 R28 2.07773 -0.00049 0.00000 0.00019 0.00019 2.07792 A1 2.09824 -0.00140 0.00000 -0.01433 -0.01715 2.08108 A2 2.06992 0.00072 0.00000 0.01899 0.02024 2.09016 A3 2.10808 0.00063 0.00000 -0.00750 -0.00649 2.10159 A4 1.85383 -0.00037 0.00000 -0.02066 -0.02027 1.83356 A5 2.31485 -0.00094 0.00000 -0.05289 -0.05452 2.26033 A6 2.04392 -0.00072 0.00000 0.00764 0.00574 2.04965 A7 2.07859 0.00095 0.00000 0.02107 0.02203 2.10063 A8 1.78580 0.00056 0.00000 0.00266 0.00133 1.78714 A9 1.50400 -0.00039 0.00000 -0.01319 -0.01207 1.49194 A10 1.35600 -0.00051 0.00000 -0.03272 -0.02989 1.32610 A11 1.45925 0.00094 0.00000 0.04432 0.04273 1.50199 A12 2.05319 -0.00008 0.00000 -0.01395 -0.01330 2.03989 A13 1.52451 0.00176 0.00000 0.04963 0.05119 1.57571 A14 1.84185 0.00292 0.00000 0.09719 0.09665 1.93850 A15 2.22578 -0.00121 0.00000 -0.03539 -0.03657 2.18921 A16 1.88754 0.00042 0.00000 0.03727 0.03929 1.92683 A17 1.64506 0.00041 0.00000 0.00133 0.00083 1.64589 A18 2.02916 -0.00201 0.00000 -0.04224 -0.04435 1.98481 A19 1.20267 -0.00042 0.00000 0.00435 0.00988 1.21255 A20 2.17082 -0.00278 0.00000 -0.12170 -0.12465 2.04616 A21 2.05107 0.00047 0.00000 -0.01046 -0.01080 2.04028 A22 1.98217 -0.00166 0.00000 0.01206 0.01121 1.99338 A23 2.14848 0.00133 0.00000 -0.01113 -0.01129 2.13719 A24 2.14675 0.00026 0.00000 -0.00455 -0.00435 2.14239 A25 1.67095 0.00159 0.00000 0.07089 0.06943 1.74038 A26 1.81312 -0.00070 0.00000 0.00607 0.01046 1.82358 A27 2.99078 0.00108 0.00000 0.08419 0.08055 3.07133 A28 1.45002 -0.00017 0.00000 -0.04248 -0.03580 1.41422 A29 1.77433 -0.00011 0.00000 -0.01660 -0.01460 1.75973 A30 1.09988 0.00026 0.00000 -0.02724 -0.02716 1.07273 A31 1.46264 -0.00168 0.00000 -0.08028 -0.07571 1.38693 A32 1.91805 0.00130 0.00000 -0.00956 -0.01352 1.90454 A33 1.86024 -0.00090 0.00000 -0.04096 -0.03935 1.82088 A34 2.15653 -0.00134 0.00000 0.00027 0.00357 2.16010 A35 1.90030 0.00038 0.00000 0.03569 0.03425 1.93455 A36 1.89213 -0.00027 0.00000 0.02313 0.02074 1.91288 A37 1.99626 -0.00053 0.00000 0.00117 0.00465 2.00091 A38 1.85550 -0.00022 0.00000 -0.01099 -0.01123 1.84428 A39 1.91361 0.00163 0.00000 0.00962 0.00429 1.91790 A40 1.81409 0.00053 0.00000 0.01207 0.01119 1.82528 A41 2.02343 -0.00139 0.00000 -0.01790 -0.01791 2.00553 A42 1.84340 0.00004 0.00000 0.00687 0.01033 1.85373 A43 1.86022 0.00126 0.00000 0.02962 0.03061 1.89083 A44 1.95666 0.00054 0.00000 -0.01553 -0.01570 1.94096 A45 1.95715 -0.00109 0.00000 -0.01360 -0.01304 1.94411 A46 1.90387 -0.00154 0.00000 -0.00367 -0.00583 1.89804 A47 1.95590 0.00053 0.00000 -0.00386 -0.00330 1.95259 A48 1.83133 0.00024 0.00000 0.00574 0.00579 1.83713 A49 1.76248 -0.00163 0.00000 0.00322 0.00374 1.76622 A50 1.93155 0.00031 0.00000 0.00359 0.00259 1.93414 A51 1.86413 0.00086 0.00000 0.00947 0.00890 1.87303 A52 2.02175 0.00000 0.00000 0.00105 0.00106 2.02281 A53 1.82447 -0.00012 0.00000 -0.00302 -0.00262 1.82185 A54 1.89079 -0.00027 0.00000 -0.00319 -0.00242 1.88837 A55 1.92106 -0.00079 0.00000 -0.00835 -0.00798 1.91308 A56 1.92622 0.00135 0.00000 0.01251 0.00995 1.93616 A57 1.88836 -0.00047 0.00000 -0.00077 -0.00184 1.88652 D1 -0.98335 0.00025 0.00000 -0.01924 -0.01964 -1.00299 D2 -1.24694 -0.00190 0.00000 -0.08872 -0.08244 -1.32937 D3 -2.96402 0.00019 0.00000 -0.01254 -0.01051 -2.97453 D4 0.66984 -0.00010 0.00000 -0.03989 -0.03900 0.63085 D5 2.03283 -0.00005 0.00000 -0.04536 -0.04765 1.98517 D6 1.76924 -0.00221 0.00000 -0.11484 -0.11045 1.65879 D7 0.05216 -0.00011 0.00000 -0.03866 -0.03852 0.01364 D8 -2.59717 -0.00041 0.00000 -0.06601 -0.06701 -2.66418 D9 -0.09843 0.00078 0.00000 0.02087 0.02097 -0.07746 D10 2.93075 0.00015 0.00000 -0.01429 -0.01594 2.91481 D11 -3.11183 0.00109 0.00000 0.04567 0.04723 -3.06460 D12 -0.08265 0.00046 0.00000 0.01050 0.01032 -0.07233 D13 0.44681 0.00362 0.00000 0.08741 0.09357 0.54037 D14 -1.36028 0.00340 0.00000 0.08398 0.08644 -1.27385 D15 2.59906 0.00291 0.00000 0.08804 0.09165 2.69072 D16 0.79197 0.00270 0.00000 0.08462 0.08452 0.87650 D17 -1.63388 0.00277 0.00000 0.07107 0.07555 -1.55833 D18 2.84222 0.00256 0.00000 0.06765 0.06842 2.91064 D19 2.12025 0.00238 0.00000 0.07318 0.06939 2.18964 D20 -2.14424 0.00074 0.00000 0.04311 0.04355 -2.10069 D21 -0.04728 0.00049 0.00000 0.02271 0.02292 -0.02436 D22 -0.20499 -0.00155 0.00000 -0.00950 -0.01086 -0.21585 D23 -2.28694 -0.00078 0.00000 -0.01493 -0.01391 -2.30085 D24 1.94133 -0.00071 0.00000 -0.00263 -0.00239 1.93895 D25 1.65282 -0.00210 0.00000 -0.03862 -0.03933 1.61349 D26 -0.42913 -0.00133 0.00000 -0.04405 -0.04238 -0.47151 D27 -2.48404 -0.00126 0.00000 -0.03175 -0.03086 -2.51490 D28 2.16615 -0.00166 0.00000 -0.03486 -0.03771 2.12845 D29 0.08420 -0.00088 0.00000 -0.04028 -0.04076 0.04345 D30 -1.97071 -0.00081 0.00000 -0.02799 -0.02924 -1.99994 D31 -2.85173 -0.00167 0.00000 -0.04308 -0.04443 -2.89616 D32 1.34950 -0.00090 0.00000 -0.04851 -0.04748 1.30202 D33 -0.70540 -0.00083 0.00000 -0.03621 -0.03596 -0.74136 D34 1.21375 -0.00040 0.00000 0.00231 0.00124 1.21499 D35 -1.81556 0.00015 0.00000 0.03792 0.03878 -1.77679 D36 1.53232 0.00000 0.00000 -0.03052 -0.03344 1.49888 D37 -1.49699 0.00055 0.00000 0.00509 0.00410 -1.49290 D38 2.84266 0.00147 0.00000 0.04211 0.03884 2.88149 D39 -0.18665 0.00202 0.00000 0.07772 0.07638 -0.11028 D40 -0.82489 0.00108 0.00000 0.02572 0.02344 -0.80145 D41 2.42899 0.00163 0.00000 0.06133 0.06098 2.48996 D42 -1.64225 0.00128 0.00000 0.12214 0.12208 -1.52017 D43 0.41424 0.00191 0.00000 0.13626 0.13386 0.54811 D44 2.41655 0.00239 0.00000 0.15474 0.15478 2.57133 D45 -1.81014 0.00302 0.00000 0.16887 0.16656 -1.64358 D46 0.25939 0.00240 0.00000 0.18396 0.18416 0.44355 D47 2.31589 0.00303 0.00000 0.19808 0.19594 2.51183 D48 -2.71549 -0.00133 0.00000 -0.09298 -0.09442 -2.80991 D49 -0.72422 -0.00111 0.00000 -0.08458 -0.08546 -0.80968 D50 1.26062 -0.00041 0.00000 -0.07770 -0.07726 1.18337 D51 1.88926 -0.00287 0.00000 -0.15514 -0.15673 1.73253 D52 -2.40266 -0.00265 0.00000 -0.14674 -0.14777 -2.55043 D53 -0.41782 -0.00194 0.00000 -0.13986 -0.13956 -0.55738 D54 1.39568 -0.00372 0.00000 -0.17159 -0.16548 1.23020 D55 -2.89623 -0.00350 0.00000 -0.16319 -0.15652 -3.05275 D56 -0.91139 -0.00279 0.00000 -0.15630 -0.14831 -1.05971 D57 -0.03947 -0.00227 0.00000 -0.11808 -0.11905 -0.15852 D58 1.95180 -0.00205 0.00000 -0.10968 -0.11009 1.84171 D59 -2.34654 -0.00134 0.00000 -0.10280 -0.10188 -2.44843 D60 -0.80420 0.00233 0.00000 -0.11553 -0.11704 -0.92124 D61 -2.96525 -0.00009 0.00000 -0.01015 -0.01052 -2.97577 D62 0.62487 -0.00160 0.00000 -0.10258 -0.10719 0.51768 D63 2.62754 -0.00018 0.00000 -0.14467 -0.14957 2.47798 D64 -1.40661 -0.00147 0.00000 -0.06844 -0.07145 -1.47806 D65 0.32557 -0.00455 0.00000 0.01502 0.01463 0.34020 D66 2.32825 -0.00313 0.00000 -0.02708 -0.02775 2.30049 D67 -1.70591 -0.00442 0.00000 0.04916 0.05036 -1.65554 D68 2.46594 -0.00196 0.00000 -0.08182 -0.08210 2.38383 D69 -1.81457 -0.00054 0.00000 -0.12392 -0.12448 -1.93906 D70 0.43446 -0.00183 0.00000 -0.04768 -0.04637 0.38809 D71 1.42808 0.00209 0.00000 0.09506 0.09466 1.52274 D72 2.71425 0.00173 0.00000 0.08569 0.08712 2.80137 D73 -0.29954 0.00061 0.00000 0.02313 0.02263 -0.27691 D74 0.06627 -0.00080 0.00000 -0.03233 -0.03237 0.03390 D75 1.38981 0.00014 0.00000 0.00309 0.00009 1.38990 D76 -2.49889 0.00120 0.00000 0.07245 0.07687 -2.42202 D77 -0.43072 0.00244 0.00000 0.05734 0.05638 -0.37434 D78 1.95780 0.00072 0.00000 0.10787 0.11254 2.07034 D79 -0.68169 0.00070 0.00000 0.05426 0.05657 -0.62512 D80 1.43426 0.00122 0.00000 0.05097 0.05240 1.48667 D81 -2.82880 0.00087 0.00000 0.05350 0.05400 -2.77480 D82 -2.97448 0.00116 0.00000 0.05950 0.06189 -2.91259 D83 -0.85853 0.00168 0.00000 0.05621 0.05772 -0.80080 D84 1.16159 0.00133 0.00000 0.05874 0.05933 1.22092 D85 1.31095 0.00122 0.00000 0.04955 0.05092 1.36187 D86 -2.85628 0.00174 0.00000 0.04626 0.04675 -2.80953 D87 -0.83616 0.00139 0.00000 0.04879 0.04835 -0.78781 D88 -0.08999 0.00105 0.00000 0.04479 0.04440 -0.04558 D89 -2.14612 0.00015 0.00000 0.01988 0.01984 -2.12628 D90 2.03849 0.00018 0.00000 0.02310 0.02349 2.06199 D91 -1.94605 -0.00038 0.00000 0.00491 0.00473 -1.94133 D92 0.05496 0.00069 0.00000 0.01596 0.01487 0.06983 D93 2.10303 -0.00040 0.00000 0.00335 0.00329 2.10632 D94 2.26733 -0.00113 0.00000 -0.04174 -0.04093 2.22640 D95 0.21941 -0.00181 0.00000 -0.04863 -0.04663 0.17278 D96 -1.80774 -0.00106 0.00000 -0.03940 -0.03877 -1.84651 Item Value Threshold Converged? Maximum Force 0.010039 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.337925 0.001800 NO RMS Displacement 0.071909 0.001200 NO Predicted change in Energy=-1.212645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672665 0.442911 1.424906 2 6 0 -0.954734 1.187557 0.261433 3 6 0 -1.029222 -1.482904 0.089949 4 6 0 -0.653546 -0.959111 1.353897 5 1 0 -0.334357 0.952860 2.322781 6 1 0 -0.248532 -1.574699 2.145272 7 6 0 0.532631 0.577644 -1.166243 8 1 0 0.315897 1.616826 -1.445133 9 6 0 0.733687 -0.758697 -0.745616 10 1 0 0.900904 -1.592045 -1.431088 11 1 0 -0.864837 -2.498319 -0.241400 12 1 0 -0.806866 2.263222 0.307255 13 6 0 -2.281556 -0.785411 -0.422517 14 1 0 -2.820045 -1.330609 -1.207042 15 1 0 -2.991575 -0.763370 0.443763 16 6 0 -1.965669 0.674918 -0.753247 17 1 0 -1.559954 0.727523 -1.787127 18 1 0 -2.875491 1.299789 -0.766049 19 6 0 2.468226 0.386752 0.266383 20 1 0 2.436626 0.834402 1.268425 21 8 0 1.804326 1.220461 -0.682742 22 8 0 1.668997 -0.817698 0.307622 23 1 0 3.469262 0.152251 -0.123530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409869 0.000000 3 C 2.370233 2.676998 0.000000 4 C 1.403949 2.427421 1.418822 0.000000 5 H 1.086592 2.165434 3.376585 2.167083 0.000000 6 H 2.183933 3.417254 2.200512 1.081323 2.535238 7 C 2.860934 2.150002 2.874589 3.181154 3.614658 8 H 3.254606 2.170517 3.711355 3.925538 3.880833 9 C 2.851815 2.766372 2.080983 2.524388 3.672221 10 H 3.843679 3.746226 2.459848 3.251625 4.700421 11 H 3.385903 3.721102 1.080686 2.226831 4.332098 12 H 2.140254 1.086748 3.759006 3.391518 2.450032 13 C 2.740488 2.474035 1.522321 2.415831 3.788117 14 H 3.831940 3.460776 2.216400 3.374929 4.883906 15 H 2.791970 2.826319 2.119845 2.516553 3.679261 16 C 2.543627 1.521304 2.498822 2.971830 3.492905 17 H 3.344464 2.185068 2.948064 3.678633 4.294673 18 H 3.222882 2.181198 3.447438 3.812328 4.014797 19 C 3.348212 3.515390 3.969746 3.569243 3.521892 20 H 3.137745 3.555288 4.332530 3.573956 2.967162 21 O 3.343987 2.916326 3.991770 3.865173 3.698479 22 O 2.884586 3.302596 2.787519 2.551253 3.348010 23 H 4.431444 4.559802 4.791207 4.518348 4.592704 6 7 8 9 10 6 H 0.000000 7 C 4.026031 0.000000 8 H 4.836882 1.097567 0.000000 9 C 3.160355 1.415330 2.511371 0.000000 10 H 3.756575 2.216601 3.261792 1.091926 0.000000 11 H 2.632320 3.502828 4.447194 2.415739 2.313987 12 H 4.291815 2.608951 2.179287 3.551596 4.560856 13 C 3.368932 3.214141 3.682832 3.032622 3.434521 14 H 4.232053 3.857919 4.310244 3.628913 3.736845 15 H 3.328313 4.100057 4.491396 3.910527 4.399223 16 C 4.051018 2.534074 2.563483 3.056441 3.716966 17 H 4.741710 2.187892 2.103958 2.924788 3.400439 18 H 4.862035 3.506700 3.278205 4.154990 4.802723 19 C 3.841652 2.415654 3.012455 2.311887 3.041964 20 H 3.712507 3.101408 3.531725 3.081288 3.941252 21 O 4.474909 1.504724 1.718652 2.251064 3.047357 22 O 2.761689 2.326066 3.290887 1.409821 2.052485 23 H 4.685277 3.145157 3.719587 2.949609 3.368790 11 12 13 14 15 11 H 0.000000 12 H 4.793397 0.000000 13 C 2.230236 3.464310 0.000000 14 H 2.473631 4.388805 1.096673 0.000000 15 H 2.828871 3.735217 1.120292 1.753951 0.000000 16 C 3.397536 2.233875 1.530271 2.226663 2.134008 17 H 3.643970 2.704062 2.161444 2.481983 3.041246 18 H 4.329389 2.521784 2.195184 2.667686 2.394525 19 C 4.437431 3.774789 4.940544 5.752054 5.582443 20 H 4.928110 3.672277 5.267288 6.200630 5.718244 21 O 4.598754 2.980900 4.559130 5.307321 5.310863 22 O 3.089697 3.952463 4.017588 4.765373 4.662876 23 H 5.081716 4.788219 5.834425 6.551967 6.550008 16 17 18 19 20 16 C 0.000000 17 H 1.111881 0.000000 18 H 1.103813 1.760888 0.000000 19 C 4.558740 4.534232 5.518592 0.000000 20 H 4.846937 5.031946 5.707386 1.097943 0.000000 21 O 3.809914 3.575057 4.681230 1.427120 2.087080 22 O 4.069907 4.147506 5.127269 1.446087 2.059571 23 H 5.496199 5.328368 6.479627 1.099589 1.862581 21 22 23 21 O 0.000000 22 O 2.270072 0.000000 23 H 2.055676 2.089892 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609032 -0.233371 1.521164 2 6 0 -0.743888 1.025689 0.901236 3 6 0 -1.251807 -1.155234 -0.565703 4 6 0 -0.818614 -1.396676 0.763623 5 1 0 -0.208253 -0.298079 2.529068 6 1 0 -0.534525 -2.378307 1.117108 7 6 0 0.649349 0.994157 -0.735958 8 1 0 0.610979 2.052626 -0.448163 9 6 0 0.620962 -0.386229 -1.047221 10 1 0 0.661902 -0.779829 -2.064918 11 1 0 -1.249988 -1.880634 -1.366748 12 1 0 -0.422621 1.897988 1.464177 13 6 0 -2.363311 -0.115143 -0.580931 14 1 0 -2.969385 -0.106907 -1.494877 15 1 0 -3.075881 -0.421946 0.227258 16 6 0 -1.806388 1.248030 -0.164609 17 1 0 -1.378651 1.748190 -1.060802 18 1 0 -2.601127 1.924811 0.194222 19 6 0 2.500905 -0.176719 0.281967 20 1 0 2.524722 -0.290756 1.373712 21 8 0 2.000108 1.108873 -0.082900 22 8 0 1.514493 -1.104011 -0.226253 23 1 0 3.456962 -0.333089 -0.238225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0582118 1.0664281 0.9575428 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1820728239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999242 0.035894 0.004085 -0.014535 Ang= 4.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.697013612997E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0019 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 0.001345840 -0.008061813 0.001411298 2 6 0.000122533 -0.002033145 -0.005078110 3 6 0.014512897 0.006807283 0.001877667 4 6 -0.002566119 0.009766529 -0.001463429 5 1 0.001145805 -0.000568775 -0.000764402 6 1 0.001580387 0.000569407 -0.000811346 7 6 0.055488252 0.031826268 0.063268217 8 1 -0.026724596 -0.017188749 -0.032595130 9 6 -0.038240226 -0.014177063 -0.030438696 10 1 -0.007690280 0.000242679 0.003817754 11 1 -0.001508295 -0.002246704 0.004995244 12 1 -0.000114988 0.000550850 -0.002874846 13 6 0.001251031 -0.000827027 0.001953453 14 1 0.004711133 0.001238395 -0.004258868 15 1 -0.003123689 -0.003385274 -0.002378610 16 6 0.000296796 -0.000262889 -0.000662963 17 1 -0.005684208 0.002946302 -0.001742457 18 1 -0.000532631 -0.000573067 0.002506340 19 6 -0.000699285 0.000803710 0.000765528 20 1 -0.000360150 0.000159524 -0.000353360 21 8 -0.001191578 -0.001427707 0.005796898 22 8 0.008104782 -0.004114184 -0.003584022 23 1 -0.000123412 -0.000044552 0.000613840 ------------------------------------------------------------------- Cartesian Forces: Max 0.063268217 RMS 0.014040081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008382866 RMS 0.001546206 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01216 0.00160 0.00387 0.00687 0.00925 Eigenvalues --- 0.01211 0.01335 0.01494 0.01609 0.01862 Eigenvalues --- 0.01943 0.02161 0.02386 0.02508 0.02738 Eigenvalues --- 0.03023 0.03337 0.03850 0.04208 0.04490 Eigenvalues --- 0.04817 0.04964 0.05242 0.05574 0.05727 Eigenvalues --- 0.06358 0.06640 0.06842 0.07264 0.07591 Eigenvalues --- 0.08535 0.08888 0.09352 0.10103 0.10421 Eigenvalues --- 0.10505 0.12314 0.19591 0.21072 0.21398 Eigenvalues --- 0.22197 0.23197 0.23947 0.24734 0.25115 Eigenvalues --- 0.25155 0.26241 0.26620 0.26838 0.27588 Eigenvalues --- 0.27981 0.29438 0.30963 0.31833 0.32411 Eigenvalues --- 0.34468 0.35417 0.42135 0.54507 0.55097 Eigenvalues --- 0.611391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D65 D60 D66 R5 1 0.45753 0.42378 -0.40395 0.37290 0.30188 A27 D72 R17 A31 D75 1 0.23492 0.14231 0.11710 -0.11499 -0.10315 RFO step: Lambda0=9.880794394D-04 Lambda=-1.37786056D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.05057695 RMS(Int)= 0.01733106 Iteration 2 RMS(Cart)= 0.01348339 RMS(Int)= 0.00215969 Iteration 3 RMS(Cart)= 0.00130257 RMS(Int)= 0.00155411 Iteration 4 RMS(Cart)= 0.00001645 RMS(Int)= 0.00155392 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155392 Iteration 1 RMS(Cart)= 0.00026954 RMS(Int)= 0.00013415 Iteration 2 RMS(Cart)= 0.00009342 RMS(Int)= 0.00014848 Iteration 3 RMS(Cart)= 0.00003495 RMS(Int)= 0.00016054 Iteration 4 RMS(Cart)= 0.00001460 RMS(Int)= 0.00016652 Iteration 5 RMS(Cart)= 0.00000682 RMS(Int)= 0.00016945 Iteration 6 RMS(Cart)= 0.00000345 RMS(Int)= 0.00017093 Iteration 7 RMS(Cart)= 0.00000182 RMS(Int)= 0.00017170 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.00017211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66427 0.00174 0.00000 -0.02073 -0.02114 2.64312 R2 2.65308 -0.00838 0.00000 -0.02729 -0.02758 2.62550 R3 2.05336 -0.00054 0.00000 0.00194 0.00194 2.05530 R4 4.06292 -0.00309 0.00000 0.00000 0.00000 4.06292 R5 4.10168 -0.00272 0.00000 0.02714 0.02964 4.13132 R6 2.05366 0.00041 0.00000 0.00311 0.00311 2.05676 R7 2.87485 0.00004 0.00000 -0.00158 -0.00054 2.87431 R8 2.68119 -0.00218 0.00000 -0.02289 -0.02269 2.65850 R9 3.93249 -0.00658 0.00000 0.00000 0.00000 3.93248 R10 4.64844 -0.00592 0.00000 -0.09507 -0.09330 4.55514 R11 2.04220 0.00035 0.00000 0.00428 0.00428 2.04648 R12 2.87677 0.00010 0.00000 -0.00938 -0.01014 2.86663 R13 2.04340 -0.00033 0.00000 0.00439 0.00439 2.04779 R14 2.07410 -0.00068 0.00000 0.00038 0.00303 2.07713 R15 2.67459 0.00004 0.00000 -0.00836 -0.00993 2.66466 R16 2.84352 0.00070 0.00000 0.02205 0.02155 2.86506 R17 3.97590 0.00227 0.00000 0.16973 0.16836 4.14427 R18 2.06344 -0.00163 0.00000 -0.00080 0.00173 2.06518 R19 2.66418 0.00308 0.00000 -0.00266 -0.00317 2.66101 R20 2.07241 0.00012 0.00000 0.00356 0.00356 2.07597 R21 2.11705 0.00007 0.00000 -0.00237 -0.00237 2.11467 R22 2.89179 0.00048 0.00000 0.01189 0.01193 2.90373 R23 2.10115 0.00006 0.00000 -0.00511 -0.00609 2.09506 R24 2.08590 0.00009 0.00000 0.00189 0.00189 2.08780 R25 2.07481 -0.00025 0.00000 -0.00018 -0.00018 2.07463 R26 2.69687 -0.00067 0.00000 -0.00917 -0.00759 2.68928 R27 2.73271 -0.00077 0.00000 -0.00222 -0.00061 2.73210 R28 2.07792 -0.00032 0.00000 0.00021 0.00021 2.07813 A1 2.08108 0.00129 0.00000 0.00532 0.00345 2.08453 A2 2.09016 -0.00044 0.00000 -0.00300 -0.00207 2.08809 A3 2.10159 -0.00088 0.00000 -0.00391 -0.00320 2.09839 A4 1.83356 -0.00134 0.00000 -0.02289 -0.02318 1.81038 A5 2.26033 -0.00145 0.00000 -0.05567 -0.05619 2.20414 A6 2.04965 0.00047 0.00000 0.00615 0.00463 2.05429 A7 2.10063 0.00040 0.00000 0.01620 0.01696 2.11758 A8 1.78714 -0.00024 0.00000 -0.01293 -0.01355 1.77359 A9 1.49194 0.00070 0.00000 0.00483 0.00599 1.49793 A10 1.32610 -0.00062 0.00000 -0.03229 -0.03039 1.29571 A11 1.50199 0.00090 0.00000 0.04770 0.04620 1.54819 A12 2.03989 -0.00048 0.00000 -0.00799 -0.00776 2.03213 A13 1.57571 0.00028 0.00000 0.02553 0.02582 1.60152 A14 1.93850 0.00094 0.00000 0.06574 0.06439 2.00288 A15 2.18921 -0.00046 0.00000 -0.02638 -0.02726 2.16195 A16 1.92683 0.00070 0.00000 0.03336 0.03471 1.96154 A17 1.64589 0.00046 0.00000 0.01436 0.01418 1.66007 A18 1.98481 -0.00109 0.00000 -0.05468 -0.05521 1.92960 A19 1.21255 0.00059 0.00000 0.02154 0.02552 1.23807 A20 2.04616 -0.00206 0.00000 -0.11389 -0.11507 1.93109 A21 2.04028 -0.00014 0.00000 -0.00349 -0.00340 2.03688 A22 1.99338 0.00079 0.00000 0.01660 0.01564 2.00902 A23 2.13719 -0.00055 0.00000 -0.00893 -0.00882 2.12837 A24 2.14239 -0.00028 0.00000 -0.01081 -0.01042 2.13198 A25 1.74038 -0.00090 0.00000 0.02764 0.02533 1.76571 A26 1.82358 -0.00075 0.00000 -0.00753 -0.00417 1.81942 A27 3.07133 -0.00084 0.00000 0.04387 0.04088 3.11221 A28 1.41422 0.00051 0.00000 -0.02435 -0.01833 1.39588 A29 1.75973 -0.00015 0.00000 -0.00598 -0.00488 1.75485 A30 1.07273 0.00019 0.00000 -0.03149 -0.03135 1.04138 A31 1.38693 0.00005 0.00000 -0.04948 -0.04609 1.34083 A32 1.90454 0.00185 0.00000 0.01876 0.01559 1.92013 A33 1.82088 -0.00101 0.00000 -0.03465 -0.03324 1.78764 A34 2.16010 -0.00057 0.00000 0.01768 0.02043 2.18054 A35 1.93455 -0.00041 0.00000 0.02595 0.02416 1.95871 A36 1.91288 -0.00021 0.00000 0.00596 0.00340 1.91628 A37 2.00091 -0.00041 0.00000 -0.00697 -0.00473 1.99619 A38 1.84428 -0.00022 0.00000 -0.00271 -0.00306 1.84122 A39 1.91790 0.00090 0.00000 0.01706 0.01356 1.93146 A40 1.82528 0.00027 0.00000 0.00674 0.00626 1.83154 A41 2.00553 -0.00072 0.00000 -0.02454 -0.02453 1.98099 A42 1.85373 0.00023 0.00000 0.01332 0.01550 1.86923 A43 1.89083 -0.00206 0.00000 0.00128 0.00123 1.89206 A44 1.94096 0.00017 0.00000 -0.00485 -0.00523 1.93574 A45 1.94411 0.00081 0.00000 -0.00297 -0.00214 1.94197 A46 1.89804 0.00111 0.00000 0.02112 0.02042 1.91846 A47 1.95259 0.00051 0.00000 -0.01033 -0.00992 1.94268 A48 1.83713 -0.00043 0.00000 -0.00384 -0.00411 1.83302 A49 1.76622 -0.00122 0.00000 -0.00810 -0.00842 1.75780 A50 1.93414 0.00031 0.00000 0.00010 -0.00065 1.93349 A51 1.87303 0.00002 0.00000 0.00144 0.00081 1.87384 A52 2.02281 -0.00003 0.00000 -0.00233 -0.00233 2.02048 A53 1.82185 -0.00050 0.00000 -0.00004 0.00032 1.82217 A54 1.88837 -0.00004 0.00000 0.00410 0.00469 1.89306 A55 1.91308 0.00020 0.00000 -0.00317 -0.00271 1.91036 A56 1.93616 0.00148 0.00000 0.01188 0.00902 1.94518 A57 1.88652 0.00080 0.00000 0.00883 0.00663 1.89315 D1 -1.00299 -0.00042 0.00000 -0.02395 -0.02450 -1.02749 D2 -1.32937 -0.00077 0.00000 -0.06853 -0.06408 -1.39345 D3 -2.97453 0.00054 0.00000 0.00442 0.00537 -2.96915 D4 0.63085 -0.00026 0.00000 -0.02701 -0.02655 0.60430 D5 1.98517 -0.00072 0.00000 -0.03604 -0.03765 1.94752 D6 1.65879 -0.00108 0.00000 -0.08062 -0.07723 1.58156 D7 0.01364 0.00024 0.00000 -0.00767 -0.00778 0.00585 D8 -2.66418 -0.00057 0.00000 -0.03910 -0.03970 -2.70388 D9 -0.07746 -0.00003 0.00000 0.00369 0.00392 -0.07354 D10 2.91481 -0.00030 0.00000 -0.01990 -0.02106 2.89375 D11 -3.06460 0.00024 0.00000 0.01577 0.01705 -3.04755 D12 -0.07233 -0.00003 0.00000 -0.00782 -0.00793 -0.08026 D13 0.54037 0.00129 0.00000 0.08616 0.08928 0.62966 D14 -1.27385 0.00191 0.00000 0.08578 0.08768 -1.18617 D15 2.69072 0.00113 0.00000 0.07702 0.07872 2.76944 D16 0.87650 0.00174 0.00000 0.07664 0.07712 0.95362 D17 -1.55833 0.00078 0.00000 0.06956 0.07171 -1.48662 D18 2.91064 0.00139 0.00000 0.06918 0.07011 2.98075 D19 2.18964 0.00101 0.00000 0.07083 0.06722 2.25685 D20 -2.10069 0.00099 0.00000 0.04788 0.04798 -2.05271 D21 -0.02436 0.00033 0.00000 0.03104 0.03065 0.00629 D22 -0.21585 0.00054 0.00000 -0.00422 -0.00545 -0.22131 D23 -2.30085 0.00038 0.00000 -0.02807 -0.02822 -2.32907 D24 1.93895 0.00030 0.00000 -0.01829 -0.01846 1.92049 D25 1.61349 -0.00057 0.00000 -0.02678 -0.02770 1.58579 D26 -0.47151 -0.00073 0.00000 -0.05063 -0.05047 -0.52198 D27 -2.51490 -0.00081 0.00000 -0.04085 -0.04070 -2.55560 D28 2.12845 -0.00040 0.00000 -0.03040 -0.03218 2.09627 D29 0.04345 -0.00056 0.00000 -0.05426 -0.05494 -0.01150 D30 -1.99994 -0.00064 0.00000 -0.04447 -0.04518 -2.04512 D31 -2.89616 -0.00050 0.00000 -0.03905 -0.04006 -2.93622 D32 1.30202 -0.00066 0.00000 -0.06290 -0.06282 1.23920 D33 -0.74136 -0.00074 0.00000 -0.05312 -0.05306 -0.79443 D34 1.21499 0.00009 0.00000 -0.00324 -0.00392 1.21106 D35 -1.77679 0.00039 0.00000 0.02024 0.02096 -1.75583 D36 1.49888 -0.00040 0.00000 -0.03228 -0.03543 1.46345 D37 -1.49290 -0.00010 0.00000 -0.00880 -0.01055 -1.50344 D38 2.88149 0.00083 0.00000 0.03075 0.02877 2.91027 D39 -0.11028 0.00113 0.00000 0.05423 0.05365 -0.05662 D40 -0.80145 0.00103 0.00000 0.03927 0.03824 -0.76321 D41 2.48996 0.00133 0.00000 0.06275 0.06312 2.55309 D42 -1.52017 0.00223 0.00000 0.11010 0.11062 -1.40955 D43 0.54811 0.00211 0.00000 0.13076 0.12808 0.67619 D44 2.57133 0.00264 0.00000 0.13330 0.13403 2.70536 D45 -1.64358 0.00251 0.00000 0.15395 0.15149 -1.49209 D46 0.44355 0.00294 0.00000 0.14902 0.14949 0.59304 D47 2.51183 0.00281 0.00000 0.16967 0.16695 2.67878 D48 -2.80991 -0.00182 0.00000 -0.10291 -0.10409 -2.91400 D49 -0.80968 -0.00185 0.00000 -0.10004 -0.10086 -0.91054 D50 1.18337 -0.00128 0.00000 -0.07796 -0.07790 1.10547 D51 1.73253 -0.00202 0.00000 -0.12534 -0.12528 1.60725 D52 -2.55043 -0.00205 0.00000 -0.12247 -0.12204 -2.67247 D53 -0.55738 -0.00147 0.00000 -0.10039 -0.09908 -0.65646 D54 1.23020 -0.00201 0.00000 -0.12801 -0.12523 1.10497 D55 -3.05275 -0.00203 0.00000 -0.12515 -0.12200 3.10843 D56 -1.05971 -0.00146 0.00000 -0.10306 -0.09904 -1.15875 D57 -0.15852 -0.00178 0.00000 -0.10442 -0.10473 -0.26325 D58 1.84171 -0.00181 0.00000 -0.10156 -0.10150 1.74021 D59 -2.44843 -0.00124 0.00000 -0.07947 -0.07854 -2.52697 D60 -0.92124 0.00046 0.00000 -0.13994 -0.14083 -1.06207 D61 -2.97577 0.00076 0.00000 0.02485 0.02415 -2.95162 D62 0.51768 -0.00232 0.00000 -0.10214 -0.10542 0.41225 D63 2.47798 -0.00041 0.00000 -0.14904 -0.15229 2.32569 D64 -1.47806 -0.00195 0.00000 -0.08553 -0.08786 -1.56592 D65 0.34020 -0.00295 0.00000 0.05503 0.05456 0.39476 D66 2.30049 -0.00104 0.00000 0.00812 0.00770 2.30819 D67 -1.65554 -0.00258 0.00000 0.07164 0.07213 -1.58342 D68 2.38383 -0.00336 0.00000 -0.10446 -0.10460 2.27924 D69 -1.93906 -0.00145 0.00000 -0.15137 -0.15146 -2.09051 D70 0.38809 -0.00299 0.00000 -0.08786 -0.08703 0.30106 D71 1.52274 0.00035 0.00000 0.07578 0.07461 1.59736 D72 2.80137 0.00078 0.00000 0.08425 0.08519 2.88656 D73 -0.27691 0.00155 0.00000 0.05014 0.05025 -0.22666 D74 0.03390 -0.00047 0.00000 -0.04309 -0.04268 -0.00878 D75 1.38990 -0.00083 0.00000 -0.02873 -0.03029 1.35962 D76 -2.42202 0.00127 0.00000 0.07893 0.08308 -2.33893 D77 -0.37434 0.00268 0.00000 0.09411 0.09394 -0.28040 D78 2.07034 0.00120 0.00000 0.15239 0.15494 2.22529 D79 -0.62512 0.00139 0.00000 0.05439 0.05599 -0.56912 D80 1.48667 0.00103 0.00000 0.06175 0.06264 1.54931 D81 -2.77480 0.00146 0.00000 0.06405 0.06430 -2.71049 D82 -2.91259 0.00177 0.00000 0.07005 0.07169 -2.84090 D83 -0.80080 0.00140 0.00000 0.07742 0.07834 -0.72246 D84 1.22092 0.00184 0.00000 0.07971 0.08000 1.30092 D85 1.36187 0.00168 0.00000 0.06636 0.06745 1.42932 D86 -2.80953 0.00132 0.00000 0.07372 0.07410 -2.73543 D87 -0.78781 0.00175 0.00000 0.07602 0.07576 -0.71205 D88 -0.04558 0.00065 0.00000 0.05850 0.05725 0.01166 D89 -2.12628 0.00238 0.00000 0.04646 0.04587 -2.08041 D90 2.06199 0.00146 0.00000 0.04990 0.04935 2.11134 D91 -1.94133 -0.00013 0.00000 0.00383 0.00350 -1.93783 D92 0.06983 -0.00023 0.00000 0.00553 0.00432 0.07415 D93 2.10632 -0.00028 0.00000 0.00373 0.00349 2.10981 D94 2.22640 -0.00128 0.00000 -0.05965 -0.05914 2.16726 D95 0.17278 -0.00140 0.00000 -0.06039 -0.05892 0.11385 D96 -1.84651 -0.00118 0.00000 -0.06367 -0.06326 -1.90977 Item Value Threshold Converged? Maximum Force 0.007858 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.331272 0.001800 NO RMS Displacement 0.064955 0.001200 NO Predicted change in Energy=-1.039334D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675067 0.497555 1.416105 2 6 0 -0.995422 1.211381 0.256738 3 6 0 -1.003804 -1.462017 0.143228 4 6 0 -0.625672 -0.890210 1.371716 5 1 0 -0.317498 1.030391 2.294253 6 1 0 -0.170069 -1.473364 2.163326 7 6 0 0.525376 0.619859 -1.143188 8 1 0 0.362199 1.677969 -1.392093 9 6 0 0.705458 -0.734557 -0.794699 10 1 0 0.751304 -1.563007 -1.505951 11 1 0 -0.825803 -2.497052 -0.120957 12 1 0 -0.867082 2.292004 0.276216 13 6 0 -2.246592 -0.814295 -0.437367 14 1 0 -2.701434 -1.370286 -1.268520 15 1 0 -3.009211 -0.843834 0.381037 16 6 0 -1.986713 0.665488 -0.759547 17 1 0 -1.590993 0.763756 -1.790502 18 1 0 -2.925537 1.247909 -0.756408 19 6 0 2.470915 0.311410 0.278671 20 1 0 2.428696 0.659100 1.319151 21 8 0 1.800271 1.221736 -0.585490 22 8 0 1.690381 -0.902842 0.197508 23 1 0 3.477806 0.127158 -0.123274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398680 0.000000 3 C 2.359705 2.675820 0.000000 4 C 1.389354 2.407608 1.406815 0.000000 5 H 1.087619 2.154949 3.363038 2.152849 0.000000 6 H 2.167461 3.394722 2.185415 1.083646 2.511507 7 C 2.829488 2.150004 2.885735 3.151184 3.563001 8 H 3.217961 2.186203 3.752691 3.900009 3.804010 9 C 2.882986 2.790195 2.080981 2.547448 3.701771 10 H 3.849527 3.722277 2.410476 3.260319 4.723304 11 H 3.369415 3.731475 1.082948 2.202286 4.305168 12 H 2.134540 1.088391 3.758863 3.374149 2.442577 13 C 2.761521 2.480035 1.516956 2.430211 3.819165 14 H 3.847364 3.449913 2.209840 3.392655 4.913223 15 H 2.884253 2.880053 2.111956 2.581637 3.797162 16 C 2.545992 1.521018 2.511452 2.968992 3.499304 17 H 3.345460 2.178592 3.006354 3.696899 4.286969 18 H 3.216746 2.180171 3.441816 3.793395 4.019418 19 C 3.350465 3.581330 3.903468 3.496784 3.514933 20 H 3.109476 3.627439 4.202855 3.425243 2.937730 21 O 3.264677 2.919821 3.949227 3.765126 3.579732 22 O 3.006898 3.418623 2.752137 2.596734 3.487880 23 H 4.444461 4.618410 4.762492 4.484258 4.589619 6 7 8 9 10 6 H 0.000000 7 C 3.974703 0.000000 8 H 4.780712 1.099171 0.000000 9 C 3.172112 1.410078 2.508982 0.000000 10 H 3.784251 2.224307 3.266235 1.092844 0.000000 11 H 2.587639 3.547644 4.523046 2.430037 2.297371 12 H 4.269075 2.598021 2.161348 3.574887 4.544931 13 C 3.392628 3.199810 3.732114 2.974667 3.269529 14 H 4.265678 3.793242 4.323538 3.497939 3.466253 15 H 3.410805 4.118126 4.568357 3.897828 4.268419 16 C 4.051922 2.541624 2.634886 3.034658 3.608330 17 H 4.759882 2.217822 2.193052 2.917234 3.313781 18 H 4.850029 3.528859 3.376130 4.137121 4.688520 19 C 3.702991 2.429393 3.017552 2.315818 3.107310 20 H 3.466066 3.112440 3.557997 3.062710 3.966435 21 O 4.324557 1.516127 1.710791 2.251548 3.114863 22 O 2.766082 2.339514 3.309303 1.408144 2.054131 23 H 4.593169 3.162250 3.704311 2.979812 3.493174 11 12 13 14 15 11 H 0.000000 12 H 4.805675 0.000000 13 C 2.224956 3.472944 0.000000 14 H 2.470728 4.377605 1.098555 0.000000 15 H 2.784313 3.799103 1.119038 1.758669 0.000000 16 C 3.428873 2.229783 1.536585 2.216812 2.150462 17 H 3.742428 2.670376 2.179685 2.461641 3.051437 18 H 4.340210 2.528573 2.194411 2.677205 2.382472 19 C 4.349197 3.881364 4.902530 5.654653 5.601504 20 H 4.756782 3.823119 5.207165 6.093660 5.719239 21 O 4.576182 3.000464 4.532600 5.239318 5.322769 22 O 2.995682 4.093147 3.988817 4.653578 4.703544 23 H 5.040589 4.870749 5.809795 6.460413 6.578643 16 17 18 19 20 16 C 0.000000 17 H 1.108656 0.000000 18 H 1.104814 1.756349 0.000000 19 C 4.590612 4.580960 5.574058 0.000000 20 H 4.880253 5.083187 5.772560 1.097848 0.000000 21 O 3.831574 3.628012 4.728970 1.423106 2.083059 22 O 4.110552 4.182959 5.180964 1.445763 2.059820 23 H 5.527713 5.373791 6.531443 1.099699 1.861233 21 22 23 21 O 0.000000 22 O 2.266935 0.000000 23 H 2.055691 2.087748 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604263 -0.088786 1.548253 2 6 0 -0.813597 1.094470 0.832438 3 6 0 -1.190373 -1.234856 -0.429424 4 6 0 -0.746735 -1.311163 0.903427 5 1 0 -0.183563 -0.044002 2.550211 6 1 0 -0.382446 -2.234591 1.338011 7 6 0 0.622071 0.985590 -0.764283 8 1 0 0.608663 2.057242 -0.520236 9 6 0 0.610483 -0.395547 -1.048263 10 1 0 0.547130 -0.828001 -2.049901 11 1 0 -1.154975 -2.063553 -1.125690 12 1 0 -0.537339 2.031594 1.312098 13 6 0 -2.327042 -0.245635 -0.604287 14 1 0 -2.847656 -0.319151 -1.568849 15 1 0 -3.092973 -0.532292 0.159534 16 6 0 -1.862616 1.179406 -0.265670 17 1 0 -1.448850 1.667041 -1.171279 18 1 0 -2.711956 1.816472 0.039916 19 6 0 2.494854 -0.159140 0.276980 20 1 0 2.492728 -0.299079 1.365871 21 8 0 1.963382 1.114744 -0.069410 22 8 0 1.554709 -1.104948 -0.281416 23 1 0 3.469823 -0.276081 -0.218094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0423830 1.0676948 0.9642067 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2054358641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 0.032325 0.000158 -0.012562 Ang= 3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.599679656611E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0016 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 0.001681801 0.007990225 0.006092478 2 6 -0.002779391 0.003230369 -0.008127604 3 6 0.008899683 0.001597465 -0.002970606 4 6 0.000228784 -0.006379637 0.001965110 5 1 0.000892926 0.000241326 -0.000006080 6 1 0.000940681 -0.000113311 -0.000257036 7 6 0.061277909 0.024480606 0.064336135 8 1 -0.028062186 -0.015972072 -0.033068750 9 6 -0.034416656 -0.009901377 -0.030182040 10 1 -0.005342990 0.001867719 0.004292762 11 1 -0.001297213 -0.001731548 0.003574513 12 1 -0.000540197 0.000480151 -0.002553606 13 6 -0.000390212 0.001017333 -0.000926615 14 1 0.004230466 0.000926815 -0.002806006 15 1 -0.002306122 -0.001993834 -0.002508070 16 6 0.000548426 -0.001996035 0.003390084 17 1 -0.004956117 0.001276697 -0.002265756 18 1 -0.000148043 -0.000551095 0.002533650 19 6 -0.001385523 0.000550012 0.000960050 20 1 -0.000218033 0.000334220 0.000098480 21 8 -0.002785250 -0.001185929 0.003573330 22 8 0.006124653 -0.003983827 -0.005499579 23 1 -0.000197397 -0.000184275 0.000355157 ------------------------------------------------------------------- Cartesian Forces: Max 0.064336135 RMS 0.013951377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008199469 RMS 0.001421239 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01386 0.00316 0.00376 0.00685 0.00925 Eigenvalues --- 0.01213 0.01343 0.01501 0.01611 0.01904 Eigenvalues --- 0.01945 0.02158 0.02361 0.02508 0.02735 Eigenvalues --- 0.02982 0.03332 0.03865 0.04199 0.04502 Eigenvalues --- 0.04836 0.05029 0.05315 0.05628 0.05730 Eigenvalues --- 0.06378 0.06665 0.06855 0.07274 0.07588 Eigenvalues --- 0.08540 0.08890 0.09544 0.10114 0.10439 Eigenvalues --- 0.10581 0.12474 0.19582 0.21092 0.21637 Eigenvalues --- 0.22387 0.23200 0.23971 0.24783 0.25117 Eigenvalues --- 0.25157 0.26272 0.26636 0.26852 0.27602 Eigenvalues --- 0.28032 0.29431 0.31033 0.32094 0.32490 Eigenvalues --- 0.34727 0.35590 0.42332 0.54659 0.55246 Eigenvalues --- 0.613811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D65 D60 D66 R5 1 0.43520 0.39889 -0.39877 0.34405 0.31152 A27 D72 D75 R17 A31 1 0.24396 0.18974 -0.12813 0.10550 -0.08781 RFO step: Lambda0=7.889041764D-04 Lambda=-1.05908100D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05990558 RMS(Int)= 0.01587139 Iteration 2 RMS(Cart)= 0.00332361 RMS(Int)= 0.00123494 Iteration 3 RMS(Cart)= 0.00005108 RMS(Int)= 0.00122912 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00122912 Iteration 1 RMS(Cart)= 0.00018568 RMS(Int)= 0.00008618 Iteration 2 RMS(Cart)= 0.00005996 RMS(Int)= 0.00009510 Iteration 3 RMS(Cart)= 0.00001959 RMS(Int)= 0.00010129 Iteration 4 RMS(Cart)= 0.00000656 RMS(Int)= 0.00010360 Iteration 5 RMS(Cart)= 0.00000231 RMS(Int)= 0.00010441 Iteration 6 RMS(Cart)= 0.00000089 RMS(Int)= 0.00010469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64312 0.00504 0.00000 -0.00476 -0.00506 2.63806 R2 2.62550 0.00820 0.00000 0.02837 0.02796 2.65346 R3 2.05530 0.00041 0.00000 -0.00166 -0.00166 2.05364 R4 4.06292 -0.00205 0.00000 0.00000 0.00000 4.06291 R5 4.13132 -0.00073 0.00000 -0.09880 -0.09675 4.03457 R6 2.05676 0.00037 0.00000 0.00260 0.00260 2.05936 R7 2.87431 -0.00038 0.00000 -0.00556 -0.00406 2.87025 R8 2.65850 0.00304 0.00000 -0.01227 -0.01234 2.64615 R9 3.93248 -0.00307 0.00000 0.00000 0.00000 3.93249 R10 4.55514 -0.00375 0.00000 -0.08488 -0.08367 4.47146 R11 2.04648 0.00057 0.00000 0.00501 0.00501 2.05148 R12 2.86663 0.00223 0.00000 -0.00432 -0.00479 2.86184 R13 2.04779 0.00027 0.00000 -0.00029 -0.00029 2.04751 R14 2.07713 -0.00182 0.00000 -0.00811 -0.00600 2.07114 R15 2.66466 -0.00184 0.00000 -0.01284 -0.01438 2.65028 R16 2.86506 -0.00134 0.00000 -0.01174 -0.01232 2.85274 R17 4.14427 0.00196 0.00000 0.11051 0.10893 4.25320 R18 2.06518 -0.00285 0.00000 -0.01273 -0.01119 2.05399 R19 2.66101 0.00084 0.00000 -0.00162 -0.00232 2.65868 R20 2.07597 -0.00010 0.00000 0.00198 0.00198 2.07795 R21 2.11467 -0.00021 0.00000 -0.00348 -0.00348 2.11120 R22 2.90373 -0.00058 0.00000 -0.00103 -0.00118 2.90254 R23 2.09506 0.00067 0.00000 0.00565 0.00562 2.10068 R24 2.08780 -0.00016 0.00000 0.00261 0.00261 2.09041 R25 2.07463 0.00021 0.00000 0.00127 0.00127 2.07591 R26 2.68928 -0.00036 0.00000 -0.00095 0.00080 2.69009 R27 2.73210 -0.00061 0.00000 -0.00238 -0.00062 2.73148 R28 2.07813 -0.00028 0.00000 0.00005 0.00005 2.07818 A1 2.08453 -0.00184 0.00000 -0.00685 -0.00815 2.07638 A2 2.08809 0.00081 0.00000 0.00764 0.00835 2.09644 A3 2.09839 0.00096 0.00000 -0.00137 -0.00090 2.09749 A4 1.81038 -0.00085 0.00000 -0.01746 -0.01769 1.79269 A5 2.20414 -0.00193 0.00000 -0.04090 -0.04139 2.16275 A6 2.05429 -0.00017 0.00000 0.00809 0.00724 2.06153 A7 2.11758 0.00060 0.00000 0.00396 0.00460 2.12219 A8 1.77359 0.00054 0.00000 -0.00167 -0.00168 1.77191 A9 1.49793 -0.00041 0.00000 0.01143 0.01160 1.50953 A10 1.29571 0.00037 0.00000 -0.02126 -0.01921 1.27650 A11 1.54819 0.00069 0.00000 0.04718 0.04578 1.59397 A12 2.03213 -0.00008 0.00000 -0.00898 -0.00866 2.02347 A13 1.60152 0.00086 0.00000 0.01791 0.01837 1.61989 A14 2.00288 0.00074 0.00000 0.04563 0.04461 2.04749 A15 2.16195 -0.00083 0.00000 -0.02395 -0.02458 2.13737 A16 1.96154 0.00095 0.00000 0.03964 0.04041 2.00195 A17 1.66007 0.00053 0.00000 0.02013 0.02017 1.68023 A18 1.92960 -0.00183 0.00000 -0.05811 -0.05856 1.87104 A19 1.23807 0.00104 0.00000 0.03501 0.03731 1.27538 A20 1.93109 -0.00231 0.00000 -0.10852 -0.10878 1.82232 A21 2.03688 0.00000 0.00000 -0.00859 -0.00845 2.02842 A22 2.00902 -0.00097 0.00000 0.00938 0.00855 2.01757 A23 2.12837 0.00066 0.00000 -0.00946 -0.00915 2.11923 A24 2.13198 0.00025 0.00000 -0.00029 0.00008 2.13206 A25 1.76571 0.00224 0.00000 0.01622 0.01464 1.78035 A26 1.81942 -0.00073 0.00000 -0.01853 -0.01579 1.80362 A27 3.11221 0.00303 0.00000 -0.03231 -0.03368 3.07854 A28 1.39588 -0.00107 0.00000 0.00301 0.00748 1.40336 A29 1.75485 0.00011 0.00000 0.01067 0.01058 1.76542 A30 1.04138 -0.00007 0.00000 -0.00252 -0.00316 1.03822 A31 1.34083 -0.00146 0.00000 -0.00754 -0.00528 1.33556 A32 1.92013 0.00059 0.00000 0.02445 0.02181 1.94194 A33 1.78764 -0.00043 0.00000 -0.00868 -0.00692 1.78072 A34 2.18054 -0.00036 0.00000 0.01309 0.01608 2.19662 A35 1.95871 0.00043 0.00000 0.01943 0.01692 1.97563 A36 1.91628 -0.00046 0.00000 -0.01668 -0.01732 1.89895 A37 1.99619 -0.00087 0.00000 -0.01541 -0.01362 1.98257 A38 1.84122 0.00053 0.00000 0.00646 0.00630 1.84752 A39 1.93146 0.00073 0.00000 0.00794 0.00509 1.93655 A40 1.83154 0.00024 0.00000 0.00887 0.00848 1.84002 A41 1.98099 -0.00053 0.00000 -0.01022 -0.01049 1.97051 A42 1.86923 0.00001 0.00000 0.00527 0.00716 1.87639 A43 1.89206 0.00149 0.00000 0.02628 0.02557 1.91762 A44 1.93574 0.00014 0.00000 -0.00155 -0.00119 1.93455 A45 1.94197 -0.00074 0.00000 -0.01344 -0.01249 1.92949 A46 1.91846 -0.00178 0.00000 -0.00214 -0.00299 1.91547 A47 1.94268 0.00043 0.00000 -0.00880 -0.00804 1.93463 A48 1.83302 0.00036 0.00000 -0.00166 -0.00232 1.83069 A49 1.75780 -0.00078 0.00000 -0.04387 -0.04380 1.71400 A50 1.93349 0.00062 0.00000 -0.00299 -0.00348 1.93001 A51 1.87384 0.00059 0.00000 0.00396 0.00367 1.87751 A52 2.02048 0.00002 0.00000 -0.00087 -0.00087 2.01961 A53 1.82217 -0.00035 0.00000 0.00363 0.00395 1.82612 A54 1.89306 -0.00046 0.00000 0.00083 0.00116 1.89422 A55 1.91036 -0.00047 0.00000 -0.00411 -0.00396 1.90640 A56 1.94518 0.00061 0.00000 0.00544 0.00218 1.94736 A57 1.89315 -0.00021 0.00000 0.00191 -0.00123 1.89192 D1 -1.02749 0.00061 0.00000 -0.01850 -0.01844 -1.04593 D2 -1.39345 -0.00006 0.00000 -0.05307 -0.05001 -1.44346 D3 -2.96915 0.00060 0.00000 -0.00873 -0.00806 -2.97722 D4 0.60430 -0.00025 0.00000 -0.01452 -0.01432 0.58998 D5 1.94752 0.00019 0.00000 -0.02259 -0.02325 1.92428 D6 1.58156 -0.00048 0.00000 -0.05716 -0.05481 1.52675 D7 0.00585 0.00018 0.00000 -0.01282 -0.01286 -0.00701 D8 -2.70388 -0.00067 0.00000 -0.01862 -0.01913 -2.72300 D9 -0.07354 0.00015 0.00000 -0.00279 -0.00239 -0.07593 D10 2.89375 -0.00020 0.00000 -0.00501 -0.00550 2.88824 D11 -3.04755 0.00059 0.00000 0.00045 0.00151 -3.04603 D12 -0.08026 0.00024 0.00000 -0.00177 -0.00160 -0.08186 D13 0.62966 0.00262 0.00000 0.08579 0.08758 0.71724 D14 -1.18617 0.00200 0.00000 0.07433 0.07616 -1.11001 D15 2.76944 0.00232 0.00000 0.08703 0.08790 2.85734 D16 0.95362 0.00169 0.00000 0.07557 0.07648 1.03010 D17 -1.48662 0.00216 0.00000 0.08004 0.08127 -1.40535 D18 2.98075 0.00153 0.00000 0.06858 0.06985 3.05060 D19 2.25685 0.00105 0.00000 0.05348 0.05131 2.30816 D20 -2.05271 0.00107 0.00000 0.04886 0.04868 -2.00402 D21 0.00629 0.00069 0.00000 0.02748 0.02738 0.03367 D22 -0.22131 -0.00080 0.00000 -0.02483 -0.02586 -0.24717 D23 -2.32907 0.00035 0.00000 -0.03813 -0.03813 -2.36720 D24 1.92049 0.00027 0.00000 -0.02676 -0.02688 1.89361 D25 1.58579 -0.00201 0.00000 -0.03807 -0.03919 1.54660 D26 -0.52198 -0.00086 0.00000 -0.05137 -0.05146 -0.57343 D27 -2.55560 -0.00093 0.00000 -0.03999 -0.04021 -2.59581 D28 2.09627 -0.00241 0.00000 -0.03718 -0.03911 2.05716 D29 -0.01150 -0.00126 0.00000 -0.05048 -0.05138 -0.06287 D30 -2.04512 -0.00134 0.00000 -0.03911 -0.04013 -2.08525 D31 -2.93622 -0.00161 0.00000 -0.03451 -0.03564 -2.97186 D32 1.23920 -0.00046 0.00000 -0.04780 -0.04791 1.19129 D33 -0.79443 -0.00054 0.00000 -0.03643 -0.03666 -0.83108 D34 1.21106 -0.00043 0.00000 -0.00790 -0.00840 1.20266 D35 -1.75583 -0.00012 0.00000 -0.00467 -0.00426 -1.76008 D36 1.46345 -0.00076 0.00000 -0.03751 -0.03935 1.42409 D37 -1.50344 -0.00045 0.00000 -0.03428 -0.03521 -1.53865 D38 2.91027 0.00070 0.00000 0.02583 0.02475 2.93502 D39 -0.05662 0.00101 0.00000 0.02906 0.02890 -0.02773 D40 -0.76321 0.00099 0.00000 0.03956 0.03907 -0.72414 D41 2.55309 0.00130 0.00000 0.04279 0.04321 2.59630 D42 -1.40955 0.00053 0.00000 0.08856 0.08943 -1.32012 D43 0.67619 0.00107 0.00000 0.11759 0.11556 0.79174 D44 2.70536 0.00121 0.00000 0.10843 0.10930 2.81466 D45 -1.49209 0.00175 0.00000 0.13746 0.13543 -1.35666 D46 0.59304 0.00156 0.00000 0.12732 0.12802 0.72106 D47 2.67878 0.00209 0.00000 0.15635 0.15415 2.83292 D48 -2.91400 -0.00128 0.00000 -0.10440 -0.10524 -3.01924 D49 -0.91054 -0.00110 0.00000 -0.09752 -0.09810 -1.00864 D50 1.10547 -0.00045 0.00000 -0.08392 -0.08360 1.02187 D51 1.60725 -0.00183 0.00000 -0.11516 -0.11441 1.49284 D52 -2.67247 -0.00166 0.00000 -0.10828 -0.10728 -2.77975 D53 -0.65646 -0.00100 0.00000 -0.09468 -0.09278 -0.74924 D54 1.10497 -0.00112 0.00000 -0.10755 -0.10591 0.99906 D55 3.10843 -0.00095 0.00000 -0.10068 -0.09877 3.00966 D56 -1.15875 -0.00029 0.00000 -0.08707 -0.08427 -1.24302 D57 -0.26325 -0.00132 0.00000 -0.09821 -0.09842 -0.36167 D58 1.74021 -0.00114 0.00000 -0.09134 -0.09128 1.64893 D59 -2.52697 -0.00048 0.00000 -0.07773 -0.07678 -2.60375 D60 -1.06207 -0.00040 0.00000 0.14642 0.14657 -0.91550 D61 -2.95162 0.00037 0.00000 0.01377 0.01440 -2.93722 D62 0.41225 -0.00141 0.00000 -0.09065 -0.09334 0.31891 D63 2.32569 -0.00079 0.00000 -0.12164 -0.12422 2.20147 D64 -1.56592 -0.00149 0.00000 -0.10589 -0.10846 -1.67438 D65 0.39476 -0.00131 0.00000 -0.23036 -0.23011 0.16465 D66 2.30819 -0.00069 0.00000 -0.26135 -0.26098 2.04721 D67 -1.58342 -0.00139 0.00000 -0.24560 -0.24522 -1.82864 D68 2.27924 -0.00157 0.00000 -0.10318 -0.10329 2.17595 D69 -2.09051 -0.00095 0.00000 -0.13417 -0.13416 -2.22468 D70 0.30106 -0.00165 0.00000 -0.11842 -0.11840 0.18266 D71 1.59736 0.00257 0.00000 0.09434 0.09327 1.69062 D72 2.88656 0.00326 0.00000 0.04854 0.04917 2.93573 D73 -0.22666 0.00033 0.00000 0.07856 0.07864 -0.14802 D74 -0.00878 -0.00096 0.00000 -0.03826 -0.03770 -0.04648 D75 1.35962 -0.00073 0.00000 0.01675 0.01542 1.37504 D76 -2.33893 0.00169 0.00000 0.08963 0.09222 -2.24672 D77 -0.28040 0.00234 0.00000 0.12241 0.12200 -0.15840 D78 2.22529 0.00172 0.00000 0.14608 0.14694 2.37222 D79 -0.56912 0.00059 0.00000 0.06883 0.07005 -0.49907 D80 1.54931 0.00061 0.00000 0.08211 0.08303 1.63234 D81 -2.71049 0.00022 0.00000 0.07356 0.07369 -2.63681 D82 -2.84090 0.00160 0.00000 0.09199 0.09327 -2.74763 D83 -0.72246 0.00163 0.00000 0.10527 0.10625 -0.61622 D84 1.30092 0.00124 0.00000 0.09671 0.09690 1.39782 D85 1.42932 0.00159 0.00000 0.08345 0.08423 1.51355 D86 -2.73543 0.00162 0.00000 0.09673 0.09721 -2.63822 D87 -0.71205 0.00123 0.00000 0.08818 0.08787 -0.62418 D88 0.01166 0.00127 0.00000 0.05053 0.04858 0.06024 D89 -2.08041 0.00047 0.00000 0.02017 0.01935 -2.06106 D90 2.11134 0.00068 0.00000 0.03263 0.03168 2.14302 D91 -1.93783 0.00010 0.00000 -0.01656 -0.01666 -1.95449 D92 0.07415 0.00089 0.00000 -0.01137 -0.01187 0.06228 D93 2.10981 -0.00003 0.00000 -0.01389 -0.01390 2.09590 D94 2.16726 -0.00116 0.00000 -0.06341 -0.06302 2.10424 D95 0.11385 -0.00197 0.00000 -0.06356 -0.06266 0.05119 D96 -1.90977 -0.00104 0.00000 -0.06451 -0.06423 -1.97399 Item Value Threshold Converged? Maximum Force 0.008467 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.320546 0.001800 NO RMS Displacement 0.060599 0.001200 NO Predicted change in Energy=-8.766506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671730 0.564002 1.415751 2 6 0 -1.018360 1.242424 0.245961 3 6 0 -0.984650 -1.444030 0.190458 4 6 0 -0.600678 -0.838165 1.393075 5 1 0 -0.307812 1.115545 2.278520 6 1 0 -0.119406 -1.392343 2.190084 7 6 0 0.532666 0.651850 -1.120805 8 1 0 0.364525 1.718311 -1.309483 9 6 0 0.676222 -0.712067 -0.827492 10 1 0 0.621742 -1.526764 -1.544923 11 1 0 -0.799150 -2.492999 -0.018768 12 1 0 -0.918547 2.327528 0.232807 13 6 0 -2.211136 -0.838753 -0.459812 14 1 0 -2.568440 -1.401295 -1.334456 15 1 0 -3.028358 -0.916963 0.297922 16 6 0 -1.996402 0.653085 -0.755579 17 1 0 -1.622840 0.779993 -1.794844 18 1 0 -2.956602 1.201730 -0.729658 19 6 0 2.471893 0.240112 0.277656 20 1 0 2.426732 0.489475 1.346549 21 8 0 1.783614 1.218528 -0.493978 22 8 0 1.717190 -0.976892 0.081168 23 1 0 3.481034 0.111943 -0.140202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396001 0.000000 3 C 2.373068 2.687238 0.000000 4 C 1.404150 2.412298 1.400283 0.000000 5 H 1.086741 2.156913 3.371874 2.164894 0.000000 6 H 2.175303 3.395546 2.179408 1.083494 2.516510 7 C 2.809342 2.150001 2.900753 3.134359 3.532255 8 H 3.135786 2.135005 3.751066 3.843308 3.699883 9 C 2.911609 2.800704 2.080982 2.564624 3.735746 10 H 3.848372 3.683151 2.366197 3.255812 4.739681 11 H 3.379251 3.751202 1.085598 2.184300 4.305872 12 H 2.137826 1.089765 3.772375 3.386573 2.454963 13 C 2.802718 2.500425 1.514423 2.454947 3.865279 14 H 3.876022 3.448147 2.198996 3.410078 4.949598 15 H 2.999415 2.950549 2.113312 2.664431 3.931313 16 C 2.545066 1.518870 2.513268 2.964555 3.502993 17 H 3.355471 2.178101 3.048769 3.718344 4.293506 18 H 3.198455 2.170316 3.425675 3.770616 4.009071 19 C 3.358947 3.631459 3.845988 3.442025 3.535052 20 H 3.100131 3.694169 4.088094 3.306056 2.956056 21 O 3.178708 2.898127 3.901404 3.670941 3.474394 22 O 3.140446 3.526436 2.744103 2.666994 3.647914 23 H 4.457668 4.655283 4.740541 4.462513 4.605734 6 7 8 9 10 6 H 0.000000 7 C 3.945365 0.000000 8 H 4.707158 1.095998 0.000000 9 C 3.193989 1.402466 2.497240 0.000000 10 H 3.810203 2.221299 3.263756 1.086925 0.000000 11 H 2.559789 3.588634 4.555790 2.449995 2.298194 12 H 4.278668 2.597341 2.096682 3.592584 4.515349 13 C 3.421073 3.191748 3.727539 2.913429 3.110630 14 H 4.291880 3.725307 4.281921 3.355574 3.199578 15 H 3.502608 4.141841 4.586946 3.877170 4.134146 16 C 4.047693 2.555303 2.648677 3.001954 3.497068 17 H 4.781110 2.262069 2.250696 2.906492 3.228271 18 H 4.827400 3.553921 3.410709 4.107261 4.573169 19 C 3.610695 2.426071 3.024084 2.313533 3.141131 20 H 3.276524 3.114753 3.580118 3.038823 3.960280 21 O 4.200276 1.509605 1.711329 2.250499 3.160863 22 O 2.827226 2.345343 3.320803 1.406915 2.036305 23 H 4.544918 3.153721 3.695980 3.003054 3.582479 11 12 13 14 15 11 H 0.000000 12 H 4.828564 0.000000 13 C 2.219178 3.489390 0.000000 14 H 2.460333 4.368362 1.099601 0.000000 15 H 2.748372 3.870693 1.117197 1.763736 0.000000 16 C 3.445888 2.223159 1.535959 2.209707 2.154031 17 H 3.813842 2.646179 2.179161 2.421598 3.038883 18 H 4.337163 2.519410 2.189088 2.700405 2.355828 19 C 4.272878 3.981758 4.861951 5.540585 5.620675 20 H 4.600604 3.976148 5.151403 5.976165 5.730243 21 O 4.546639 3.009946 4.493507 5.148811 5.323768 22 O 2.939478 4.229574 3.967806 4.533292 4.750873 23 H 5.012030 4.940068 5.779859 6.349195 6.604755 16 17 18 19 20 16 C 0.000000 17 H 1.111633 0.000000 18 H 1.106195 1.758239 0.000000 19 C 4.604756 4.620992 5.604279 0.000000 20 H 4.899982 5.133399 5.813624 1.098523 0.000000 21 O 3.831016 3.672669 4.746101 1.423532 2.081504 22 O 4.140982 4.214483 5.219977 1.445436 2.062734 23 H 5.538396 5.406816 6.555780 1.099727 1.861320 21 22 23 21 O 0.000000 22 O 2.270479 0.000000 23 H 2.056920 2.084638 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600480 0.095387 1.572092 2 6 0 -0.866272 1.178210 0.732052 3 6 0 -1.138894 -1.300193 -0.270167 4 6 0 -0.689670 -1.206142 1.052763 5 1 0 -0.177004 0.261943 2.558972 6 1 0 -0.275551 -2.055483 1.582938 7 6 0 0.608812 0.949842 -0.815359 8 1 0 0.563513 2.025157 -0.608336 9 6 0 0.595673 -0.436241 -1.028688 10 1 0 0.449471 -0.931893 -1.984910 11 1 0 -1.073927 -2.219682 -0.843615 12 1 0 -0.643428 2.179798 1.099135 13 6 0 -2.287704 -0.375896 -0.615691 14 1 0 -2.705850 -0.549151 -1.617819 15 1 0 -3.109331 -0.630495 0.097218 16 6 0 -1.904028 1.091540 -0.373623 17 1 0 -1.517317 1.538861 -1.314945 18 1 0 -2.795471 1.694425 -0.117644 19 6 0 2.486970 -0.136890 0.269701 20 1 0 2.469373 -0.280462 1.358659 21 8 0 1.915517 1.119491 -0.078712 22 8 0 1.598697 -1.116424 -0.314052 23 1 0 3.475379 -0.215255 -0.206017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0197388 1.0695231 0.9713633 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1593665101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 0.041652 -0.000111 -0.011197 Ang= 4.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.508912946872E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 0.000189689 0.001913634 0.000099503 2 6 -0.007817033 0.000700280 0.002786760 3 6 0.004132050 -0.000163732 0.002190142 4 6 -0.001828341 0.002037368 -0.000488761 5 1 0.000842502 -0.000127828 -0.000339307 6 1 0.000852541 0.000146474 -0.000413700 7 6 0.062172106 0.016668142 0.061890943 8 1 -0.027675742 -0.012371945 -0.034758619 9 6 -0.027125558 -0.005686755 -0.030785295 10 1 -0.004812988 0.000093363 0.001692462 11 1 -0.000702082 -0.001028138 0.002405653 12 1 -0.000288499 -0.000042040 -0.001955078 13 6 0.000719898 0.000890041 0.000677271 14 1 0.003142103 0.001029328 -0.001970143 15 1 -0.001548970 -0.001949591 -0.001963655 16 6 0.000591482 -0.000066951 0.000419664 17 1 -0.004413879 0.001136046 -0.000604526 18 1 -0.000017436 -0.000455481 0.002136086 19 6 -0.000974376 0.000564989 0.001520324 20 1 -0.000162280 0.000507330 -0.000035354 21 8 -0.000017741 -0.001487966 0.002463280 22 8 0.004896488 -0.001900286 -0.005271896 23 1 -0.000153934 -0.000406281 0.000304244 ------------------------------------------------------------------- Cartesian Forces: Max 0.062172106 RMS 0.013231144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005577379 RMS 0.000989034 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01536 0.00287 0.00375 0.00685 0.00924 Eigenvalues --- 0.01208 0.01359 0.01506 0.01612 0.01892 Eigenvalues --- 0.01949 0.02168 0.02371 0.02509 0.02737 Eigenvalues --- 0.03037 0.03338 0.03860 0.04182 0.04515 Eigenvalues --- 0.04842 0.05071 0.05361 0.05631 0.05733 Eigenvalues --- 0.06389 0.06676 0.06879 0.07275 0.07594 Eigenvalues --- 0.08545 0.08896 0.09705 0.10115 0.10441 Eigenvalues --- 0.10684 0.12540 0.19700 0.21031 0.21823 Eigenvalues --- 0.22515 0.23221 0.23993 0.24821 0.25118 Eigenvalues --- 0.25158 0.26280 0.26650 0.26864 0.27615 Eigenvalues --- 0.28077 0.29428 0.31075 0.32280 0.32595 Eigenvalues --- 0.34861 0.35719 0.42507 0.54757 0.55360 Eigenvalues --- 0.614681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D65 D60 D66 R5 1 0.44458 0.40933 -0.39822 0.35267 0.32359 A27 D72 A31 R17 D75 1 0.24986 0.16700 -0.11844 0.11476 -0.11237 RFO step: Lambda0=5.705890526D-04 Lambda=-8.15295241D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.06289379 RMS(Int)= 0.01316282 Iteration 2 RMS(Cart)= 0.00627175 RMS(Int)= 0.00135403 Iteration 3 RMS(Cart)= 0.00015395 RMS(Int)= 0.00134769 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00134769 Iteration 1 RMS(Cart)= 0.00024493 RMS(Int)= 0.00011202 Iteration 2 RMS(Cart)= 0.00007943 RMS(Int)= 0.00012362 Iteration 3 RMS(Cart)= 0.00002655 RMS(Int)= 0.00013189 Iteration 4 RMS(Cart)= 0.00000943 RMS(Int)= 0.00013517 Iteration 5 RMS(Cart)= 0.00000371 RMS(Int)= 0.00013644 Iteration 6 RMS(Cart)= 0.00000165 RMS(Int)= 0.00013696 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00013718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63806 -0.00087 0.00000 -0.02222 -0.02256 2.61550 R2 2.65346 0.00010 0.00000 0.01525 0.01454 2.66799 R3 2.05364 -0.00005 0.00000 0.00003 0.00003 2.05368 R4 4.06291 0.00558 0.00000 0.00000 0.00000 4.06292 R5 4.03457 -0.00026 0.00000 -0.00643 -0.00382 4.03075 R6 2.05936 -0.00004 0.00000 0.00271 0.00271 2.06206 R7 2.87025 -0.00086 0.00000 -0.00999 -0.00900 2.86125 R8 2.64615 0.00002 0.00000 -0.01877 -0.01907 2.62708 R9 3.93249 0.00029 0.00000 0.00000 0.00000 3.93249 R10 4.47146 -0.00132 0.00000 -0.07750 -0.07584 4.39563 R11 2.05148 0.00041 0.00000 0.00427 0.00427 2.05575 R12 2.86184 0.00073 0.00000 -0.00094 -0.00123 2.86062 R13 2.04751 0.00000 0.00000 0.00209 0.00209 2.04960 R14 2.07114 0.00018 0.00000 -0.00104 0.00150 2.07263 R15 2.65028 -0.00264 0.00000 -0.02624 -0.02719 2.62309 R16 2.85274 0.00061 0.00000 0.01816 0.01783 2.87057 R17 4.25320 0.00175 0.00000 0.17837 0.17703 4.43023 R18 2.05399 -0.00092 0.00000 -0.00126 0.00088 2.05487 R19 2.65868 0.00098 0.00000 -0.00939 -0.01008 2.64861 R20 2.07795 0.00002 0.00000 0.00255 0.00255 2.08049 R21 2.11120 -0.00006 0.00000 -0.00324 -0.00324 2.10796 R22 2.90254 -0.00047 0.00000 0.00393 0.00392 2.90646 R23 2.10068 -0.00035 0.00000 -0.00282 -0.00323 2.09745 R24 2.09041 -0.00016 0.00000 0.00122 0.00122 2.09162 R25 2.07591 0.00009 0.00000 0.00079 0.00079 2.07670 R26 2.69009 -0.00072 0.00000 -0.00640 -0.00499 2.68510 R27 2.73148 -0.00051 0.00000 0.00300 0.00429 2.73577 R28 2.07818 -0.00021 0.00000 0.00063 0.00063 2.07881 A1 2.07638 -0.00004 0.00000 -0.00724 -0.00861 2.06777 A2 2.09644 0.00009 0.00000 0.00976 0.01046 2.10690 A3 2.09749 -0.00010 0.00000 -0.00498 -0.00462 2.09288 A4 1.79269 -0.00084 0.00000 -0.03517 -0.03510 1.75759 A5 2.16275 -0.00141 0.00000 -0.07532 -0.07579 2.08696 A6 2.06153 -0.00002 0.00000 0.00538 0.00385 2.06538 A7 2.12219 0.00060 0.00000 0.01810 0.01919 2.14138 A8 1.77191 0.00007 0.00000 -0.00216 -0.00225 1.76967 A9 1.50953 0.00026 0.00000 0.00950 0.00970 1.51923 A10 1.27650 0.00025 0.00000 -0.01772 -0.01532 1.26119 A11 1.59397 0.00041 0.00000 0.05485 0.05337 1.64734 A12 2.02347 -0.00035 0.00000 -0.01141 -0.01136 2.01211 A13 1.61989 0.00061 0.00000 0.02348 0.02403 1.64392 A14 2.04749 0.00093 0.00000 0.05862 0.05569 2.10318 A15 2.13737 0.00028 0.00000 -0.01304 -0.01401 2.12336 A16 2.00195 -0.00045 0.00000 0.02966 0.03063 2.03258 A17 1.68023 -0.00006 0.00000 0.00775 0.00755 1.68778 A18 1.87104 -0.00069 0.00000 -0.05610 -0.05695 1.81409 A19 1.27538 0.00036 0.00000 0.03379 0.03653 1.31191 A20 1.82232 -0.00124 0.00000 -0.12109 -0.12059 1.70173 A21 2.02842 0.00024 0.00000 -0.00575 -0.00567 2.02275 A22 2.01757 0.00022 0.00000 0.01411 0.01305 2.03062 A23 2.11923 -0.00005 0.00000 -0.01273 -0.01254 2.10669 A24 2.13206 -0.00022 0.00000 -0.00522 -0.00486 2.12719 A25 1.78035 -0.00045 0.00000 0.03910 0.03666 1.81702 A26 1.80362 0.00041 0.00000 0.01441 0.01680 1.82042 A27 3.07854 -0.00305 0.00000 0.03773 0.03533 3.11386 A28 1.40336 0.00098 0.00000 -0.01758 -0.01360 1.38976 A29 1.76542 0.00037 0.00000 -0.00463 -0.00431 1.76112 A30 1.03822 -0.00032 0.00000 -0.03033 -0.03048 1.00774 A31 1.33556 0.00152 0.00000 -0.04110 -0.03918 1.29637 A32 1.94194 0.00115 0.00000 -0.00269 -0.00637 1.93557 A33 1.78072 0.00001 0.00000 -0.00826 -0.00575 1.77497 A34 2.19662 -0.00034 0.00000 0.00732 0.01005 2.20667 A35 1.97563 -0.00023 0.00000 0.02373 0.02236 1.99799 A36 1.89895 0.00017 0.00000 0.00363 0.00133 1.90028 A37 1.98257 -0.00053 0.00000 -0.01087 -0.00919 1.97338 A38 1.84752 0.00022 0.00000 0.00245 0.00220 1.84973 A39 1.93655 0.00056 0.00000 0.01043 0.00774 1.94429 A40 1.84002 0.00015 0.00000 0.00513 0.00477 1.84479 A41 1.97051 -0.00032 0.00000 -0.01564 -0.01582 1.95469 A42 1.87639 -0.00005 0.00000 0.01087 0.01263 1.88902 A43 1.91762 -0.00024 0.00000 0.01053 0.00968 1.92731 A44 1.93455 0.00049 0.00000 -0.00395 -0.00408 1.93047 A45 1.92949 -0.00040 0.00000 -0.00930 -0.00823 1.92125 A46 1.91547 -0.00037 0.00000 0.00456 0.00449 1.91996 A47 1.93463 0.00058 0.00000 -0.00335 -0.00272 1.93191 A48 1.83069 -0.00004 0.00000 0.00093 0.00026 1.83096 A49 1.71400 -0.00066 0.00000 -0.02549 -0.02610 1.68790 A50 1.93001 0.00017 0.00000 -0.00005 -0.00093 1.92908 A51 1.87751 0.00046 0.00000 0.00846 0.00798 1.88549 A52 2.01961 0.00002 0.00000 0.00001 0.00002 2.01963 A53 1.82612 -0.00076 0.00000 -0.00035 -0.00011 1.82601 A54 1.89422 0.00014 0.00000 0.00417 0.00493 1.89915 A55 1.90640 -0.00011 0.00000 -0.01256 -0.01219 1.89422 A56 1.94736 0.00036 0.00000 0.00089 -0.00155 1.94581 A57 1.89192 0.00064 0.00000 -0.00186 -0.00472 1.88720 D1 -1.04593 -0.00002 0.00000 -0.02062 -0.02006 -1.06599 D2 -1.44346 0.00007 0.00000 -0.05538 -0.05133 -1.49479 D3 -2.97722 0.00047 0.00000 0.00270 0.00375 -2.97347 D4 0.58998 -0.00008 0.00000 -0.02656 -0.02617 0.56380 D5 1.92428 -0.00034 0.00000 -0.03735 -0.03793 1.88635 D6 1.52675 -0.00025 0.00000 -0.07210 -0.06920 1.45755 D7 -0.00701 0.00015 0.00000 -0.01403 -0.01412 -0.02113 D8 -2.72300 -0.00040 0.00000 -0.04328 -0.04404 -2.76704 D9 -0.07593 0.00026 0.00000 0.00826 0.00878 -0.06715 D10 2.88824 -0.00008 0.00000 -0.01566 -0.01648 2.87176 D11 -3.04603 0.00056 0.00000 0.02352 0.02498 -3.02105 D12 -0.08186 0.00022 0.00000 -0.00041 -0.00028 -0.08214 D13 0.71724 0.00160 0.00000 0.09968 0.10253 0.81977 D14 -1.11001 0.00122 0.00000 0.08878 0.09039 -1.01962 D15 2.85734 0.00128 0.00000 0.09112 0.09285 2.95019 D16 1.03010 0.00091 0.00000 0.08022 0.08071 1.11080 D17 -1.40535 0.00098 0.00000 0.08127 0.08309 -1.32225 D18 3.05060 0.00061 0.00000 0.07038 0.07095 3.12155 D19 2.30816 0.00088 0.00000 0.06243 0.05934 2.36750 D20 -2.00402 0.00107 0.00000 0.06161 0.06137 -1.94265 D21 0.03367 0.00054 0.00000 0.03387 0.03369 0.06736 D22 -0.24717 -0.00021 0.00000 -0.01298 -0.01406 -0.26123 D23 -2.36720 0.00010 0.00000 -0.02315 -0.02351 -2.39071 D24 1.89361 0.00009 0.00000 -0.01630 -0.01649 1.87712 D25 1.54660 -0.00100 0.00000 -0.04711 -0.04807 1.49852 D26 -0.57343 -0.00069 0.00000 -0.05728 -0.05752 -0.63096 D27 -2.59581 -0.00069 0.00000 -0.05043 -0.05051 -2.64632 D28 2.05716 -0.00135 0.00000 -0.05464 -0.05647 2.00068 D29 -0.06287 -0.00104 0.00000 -0.06481 -0.06592 -0.12880 D30 -2.08525 -0.00105 0.00000 -0.05796 -0.05891 -2.14416 D31 -2.97186 -0.00081 0.00000 -0.04530 -0.04635 -3.01821 D32 1.19129 -0.00051 0.00000 -0.05546 -0.05581 1.13549 D33 -0.83108 -0.00051 0.00000 -0.04861 -0.04879 -0.87987 D34 1.20266 0.00009 0.00000 -0.00333 -0.00442 1.19824 D35 -1.76008 0.00041 0.00000 0.02160 0.02199 -1.73809 D36 1.42409 -0.00070 0.00000 -0.05323 -0.05636 1.36773 D37 -1.53865 -0.00038 0.00000 -0.02830 -0.02995 -1.56860 D38 2.93502 0.00046 0.00000 0.01926 0.01771 2.95273 D39 -0.02773 0.00078 0.00000 0.04419 0.04412 0.01639 D40 -0.72414 0.00066 0.00000 0.04109 0.04032 -0.68382 D41 2.59630 0.00098 0.00000 0.06603 0.06673 2.66303 D42 -1.32012 0.00150 0.00000 0.11166 0.11110 -1.20902 D43 0.79174 0.00179 0.00000 0.13346 0.13096 0.92271 D44 2.81466 0.00112 0.00000 0.12004 0.12004 2.93471 D45 -1.35666 0.00141 0.00000 0.14184 0.13991 -1.21676 D46 0.72106 0.00110 0.00000 0.14016 0.13964 0.86070 D47 2.83292 0.00139 0.00000 0.16197 0.15950 2.99242 D48 -3.01924 -0.00121 0.00000 -0.10390 -0.10474 -3.12398 D49 -1.00864 -0.00117 0.00000 -0.10184 -0.10240 -1.11104 D50 1.02187 -0.00082 0.00000 -0.08230 -0.08209 0.93977 D51 1.49284 -0.00137 0.00000 -0.11376 -0.11356 1.37928 D52 -2.77975 -0.00133 0.00000 -0.11170 -0.11123 -2.89097 D53 -0.74924 -0.00098 0.00000 -0.09216 -0.09092 -0.84015 D54 0.99906 -0.00110 0.00000 -0.10382 -0.10178 0.89728 D55 3.00966 -0.00106 0.00000 -0.10176 -0.09945 2.91022 D56 -1.24302 -0.00071 0.00000 -0.08221 -0.07914 -1.32215 D57 -0.36167 -0.00099 0.00000 -0.08661 -0.08684 -0.44852 D58 1.64893 -0.00095 0.00000 -0.08455 -0.08451 1.56442 D59 -2.60375 -0.00060 0.00000 -0.06501 -0.06420 -2.66795 D60 -0.91550 0.00094 0.00000 -0.10365 -0.10397 -1.01947 D61 -2.93722 0.00019 0.00000 0.00333 0.00318 -2.93404 D62 0.31891 -0.00170 0.00000 -0.11131 -0.11349 0.20542 D63 2.20147 -0.00178 0.00000 -0.16820 -0.17072 2.03075 D64 -1.67438 -0.00231 0.00000 -0.11392 -0.11597 -1.79035 D65 0.16465 -0.00155 0.00000 0.01475 0.01481 0.17946 D66 2.04721 -0.00163 0.00000 -0.04214 -0.04242 2.00479 D67 -1.82864 -0.00216 0.00000 0.01214 0.01233 -1.81631 D68 2.17595 -0.00128 0.00000 -0.08689 -0.08683 2.08912 D69 -2.22468 -0.00137 0.00000 -0.14378 -0.14406 -2.36874 D70 0.18266 -0.00190 0.00000 -0.08950 -0.08931 0.09335 D71 1.69062 0.00079 0.00000 0.08221 0.08055 1.77117 D72 2.93573 -0.00174 0.00000 0.06982 0.06942 3.00515 D73 -0.14802 0.00104 0.00000 0.03817 0.03817 -0.10985 D74 -0.04648 -0.00073 0.00000 -0.04644 -0.04583 -0.09231 D75 1.37504 0.00184 0.00000 -0.01532 -0.01585 1.35919 D76 -2.24672 0.00065 0.00000 0.10791 0.11097 -2.13574 D77 -0.15840 0.00191 0.00000 0.11122 0.11075 -0.04764 D78 2.37222 0.00129 0.00000 0.15618 0.15800 2.53023 D79 -0.49907 0.00031 0.00000 0.05917 0.06054 -0.43853 D80 1.63234 0.00052 0.00000 0.06408 0.06479 1.69713 D81 -2.63681 0.00059 0.00000 0.06598 0.06619 -2.57062 D82 -2.74763 0.00082 0.00000 0.07818 0.07954 -2.66809 D83 -0.61622 0.00103 0.00000 0.08309 0.08379 -0.53243 D84 1.39782 0.00110 0.00000 0.08499 0.08519 1.48301 D85 1.51355 0.00084 0.00000 0.07385 0.07480 1.58836 D86 -2.63822 0.00105 0.00000 0.07876 0.07905 -2.55917 D87 -0.62418 0.00112 0.00000 0.08066 0.08045 -0.54373 D88 0.06024 0.00097 0.00000 0.05916 0.05735 0.11759 D89 -2.06106 0.00120 0.00000 0.04549 0.04486 -2.01619 D90 2.14302 0.00072 0.00000 0.04661 0.04564 2.18866 D91 -1.95449 -0.00030 0.00000 0.01487 0.01474 -1.93975 D92 0.06228 -0.00009 0.00000 0.02452 0.02356 0.08584 D93 2.09590 -0.00054 0.00000 0.01181 0.01174 2.10765 D94 2.10424 -0.00107 0.00000 -0.07623 -0.07550 2.02874 D95 0.05119 -0.00110 0.00000 -0.07990 -0.07807 -0.02688 D96 -1.97399 -0.00081 0.00000 -0.07875 -0.07812 -2.05211 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.365746 0.001800 NO RMS Displacement 0.068322 0.001200 NO Predicted change in Energy=-6.317783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683329 0.638104 1.409918 2 6 0 -1.068325 1.270843 0.240709 3 6 0 -0.954530 -1.416852 0.238754 4 6 0 -0.577694 -0.769780 1.410047 5 1 0 -0.300151 1.210403 2.250568 6 1 0 -0.050092 -1.285482 2.205061 7 6 0 0.525384 0.680536 -1.076159 8 1 0 0.402145 1.760189 -1.224852 9 6 0 0.652216 -0.685175 -0.862837 10 1 0 0.477907 -1.471782 -1.593099 11 1 0 -0.748278 -2.472823 0.078065 12 1 0 -0.996128 2.358580 0.192454 13 6 0 -2.168845 -0.864144 -0.476411 14 1 0 -2.427704 -1.428149 -1.385795 15 1 0 -3.027379 -1.006190 0.221479 16 6 0 -2.019187 0.641004 -0.755129 17 1 0 -1.660222 0.801119 -1.793127 18 1 0 -3.003081 1.146248 -0.713000 19 6 0 2.473350 0.153615 0.278600 20 1 0 2.415541 0.295930 1.366752 21 8 0 1.783095 1.195412 -0.397523 22 8 0 1.739015 -1.048387 -0.055755 23 1 0 3.487802 0.071032 -0.138769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384063 0.000000 3 C 2.380760 2.690104 0.000000 4 C 1.411842 2.402544 1.390193 0.000000 5 H 1.086759 2.152506 3.373141 2.169017 0.000000 6 H 2.175643 3.380869 2.168324 1.084600 2.508794 7 C 2.764663 2.150003 2.884125 3.082437 3.468340 8 H 3.062571 2.132982 3.751840 3.782000 3.588040 9 C 2.949604 2.829149 2.080982 2.585699 3.767428 10 H 3.849441 3.643580 2.326065 3.259753 4.751134 11 H 3.384659 3.760840 1.087858 2.168785 4.299622 12 H 2.130751 1.091197 3.775945 3.382937 2.457342 13 C 2.832268 2.506706 1.513772 2.469695 3.902842 14 H 3.889505 3.431906 2.193063 3.416536 4.971074 15 H 3.100106 3.003854 2.113206 2.733046 4.058110 16 C 2.544003 1.514110 2.521124 2.959088 3.509062 17 H 3.352669 2.169670 3.089650 3.728259 4.285881 18 H 3.185317 2.160640 3.416413 3.749800 4.011569 19 C 3.388101 3.713906 3.770718 3.382558 3.563393 20 H 3.118002 3.788898 3.945045 3.177588 2.998729 21 O 3.108163 2.922948 3.837104 3.564073 3.369351 22 O 3.295481 3.653475 2.734536 2.755601 3.818306 23 H 4.485347 4.726716 4.700068 4.431033 4.621222 6 7 8 9 10 6 H 0.000000 7 C 3.868178 0.000000 8 H 4.609222 1.096790 0.000000 9 C 3.203998 1.388078 2.484633 0.000000 10 H 3.839207 2.214036 3.253765 1.087389 0.000000 11 H 2.534039 3.591395 4.575966 2.458122 2.301826 12 H 4.269047 2.596191 2.078941 3.618719 4.475785 13 C 3.443389 3.163005 3.749304 2.853023 2.936241 14 H 4.309018 3.641861 4.266081 3.211136 2.913323 15 H 3.588431 4.141380 4.637495 3.849442 3.974480 16 C 4.043687 2.565046 2.708517 2.984417 3.376616 17 H 4.788729 2.303357 2.344378 2.902047 3.126929 18 H 4.811293 3.577546 3.497783 4.091181 4.443639 19 C 3.485686 2.430553 3.021810 2.307158 3.182289 20 H 3.046796 3.112624 3.593637 3.007150 3.954738 21 O 4.035945 1.519040 1.706009 2.243215 3.201069 22 O 2.892819 2.345912 3.322967 1.401584 2.032999 23 H 4.455374 3.166404 3.681590 3.022693 3.681687 11 12 13 14 15 11 H 0.000000 12 H 4.839108 0.000000 13 C 2.216597 3.494079 0.000000 14 H 2.460630 4.345065 1.100949 0.000000 15 H 2.714015 3.930457 1.115485 1.766632 0.000000 16 C 3.464872 2.212381 1.538035 2.201367 2.164130 17 H 3.879652 2.609451 2.183012 2.392610 3.032181 18 H 4.336772 2.513455 2.189429 2.722357 2.346663 19 C 4.161403 4.111760 4.812052 5.412255 5.621959 20 H 4.397324 4.156078 5.075393 5.831464 5.712489 21 O 4.482185 3.070035 4.457109 5.058713 5.326431 22 O 2.869417 4.376076 3.934751 4.390304 4.774636 23 H 4.945967 5.044622 5.743362 6.228629 6.613453 16 17 18 19 20 16 C 0.000000 17 H 1.109925 0.000000 18 H 1.106840 1.757572 0.000000 19 C 4.635626 4.668803 5.653308 0.000000 20 H 4.928312 5.181881 5.865993 1.098940 0.000000 21 O 3.859093 3.736256 4.796814 1.420892 2.078875 22 O 4.179384 4.241927 5.266486 1.447705 2.070846 23 H 5.570610 5.456379 6.604347 1.100060 1.861966 21 22 23 21 O 0.000000 22 O 2.270107 0.000000 23 H 2.058449 2.078039 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622270 0.337206 1.559656 2 6 0 -0.961374 1.258715 0.584229 3 6 0 -1.058366 -1.350951 -0.061444 4 6 0 -0.627188 -1.033535 1.221508 5 1 0 -0.191991 0.660995 2.503619 6 1 0 -0.138301 -1.762794 1.858320 7 6 0 0.575770 0.883284 -0.871364 8 1 0 0.536827 1.973226 -0.755354 9 6 0 0.596168 -0.499308 -0.992954 10 1 0 0.357791 -1.072660 -1.885624 11 1 0 -0.936089 -2.350066 -0.474061 12 1 0 -0.804436 2.317753 0.795230 13 6 0 -2.228625 -0.553482 -0.596276 14 1 0 -2.534602 -0.862100 -1.607820 15 1 0 -3.092753 -0.793787 0.066930 16 6 0 -1.962736 0.959006 -0.511205 17 1 0 -1.596629 1.335775 -1.488929 18 1 0 -2.903870 1.511787 -0.327379 19 6 0 2.482084 -0.097521 0.273878 20 1 0 2.440092 -0.216160 1.365589 21 8 0 1.872726 1.124697 -0.118298 22 8 0 1.654519 -1.125809 -0.320774 23 1 0 3.485223 -0.153563 -0.174119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0074000 1.0682820 0.9770707 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2278057405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998206 0.057698 0.001028 -0.015945 Ang= 6.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.447472160503E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 0.000413842 -0.001276974 0.002195013 2 6 -0.010784466 0.006033328 0.004810220 3 6 -0.003051812 -0.003597743 0.004495376 4 6 -0.000065847 0.001942800 0.000743057 5 1 0.000245606 -0.000101420 -0.000161336 6 1 0.000068371 0.000110211 -0.000042008 7 6 0.068439173 0.017211857 0.055441127 8 1 -0.028895421 -0.010309220 -0.034648955 9 6 -0.023755731 -0.006425158 -0.033529009 10 1 -0.003169288 -0.000205385 0.001765614 11 1 -0.000487531 -0.000656054 0.001628379 12 1 -0.000331092 0.000298441 -0.001613159 13 6 0.000674291 0.000780169 0.000217606 14 1 0.002321520 0.000673373 -0.001085065 15 1 -0.001123049 -0.001191703 -0.001688588 16 6 -0.000082014 -0.001220828 0.000695514 17 1 -0.003650952 0.000737300 -0.001189247 18 1 -0.000204120 -0.000584922 0.001807446 19 6 -0.000058595 -0.000162025 0.001476364 20 1 -0.000243542 0.000223148 -0.000129518 21 8 -0.000606259 -0.001179114 0.002042468 22 8 0.004480140 -0.000965142 -0.003606162 23 1 -0.000133223 -0.000134937 0.000374861 ------------------------------------------------------------------- Cartesian Forces: Max 0.068439173 RMS 0.013324928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008270806 RMS 0.001120793 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01512 0.00293 0.00371 0.00682 0.00925 Eigenvalues --- 0.01208 0.01369 0.01507 0.01614 0.01917 Eigenvalues --- 0.01950 0.02162 0.02354 0.02508 0.02730 Eigenvalues --- 0.02986 0.03327 0.03854 0.04157 0.04505 Eigenvalues --- 0.04845 0.05109 0.05374 0.05627 0.05734 Eigenvalues --- 0.06407 0.06686 0.06891 0.07279 0.07585 Eigenvalues --- 0.08548 0.08896 0.09830 0.10118 0.10447 Eigenvalues --- 0.10726 0.12641 0.19596 0.21012 0.21972 Eigenvalues --- 0.22614 0.23199 0.24010 0.24835 0.25119 Eigenvalues --- 0.25159 0.26286 0.26657 0.26872 0.27622 Eigenvalues --- 0.28109 0.29393 0.31115 0.32396 0.32678 Eigenvalues --- 0.34945 0.35806 0.42609 0.54827 0.55472 Eigenvalues --- 0.615911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D65 D60 D66 R5 1 0.44651 0.40843 -0.39801 0.35802 0.33474 A27 D72 D75 A31 A49 1 0.24963 0.18426 -0.13105 -0.08955 0.08517 RFO step: Lambda0=5.398117549D-05 Lambda=-5.64240073D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05872078 RMS(Int)= 0.01471036 Iteration 2 RMS(Cart)= 0.00671045 RMS(Int)= 0.00109693 Iteration 3 RMS(Cart)= 0.00034152 RMS(Int)= 0.00105944 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00105944 Iteration 1 RMS(Cart)= 0.00018164 RMS(Int)= 0.00008329 Iteration 2 RMS(Cart)= 0.00005980 RMS(Int)= 0.00009197 Iteration 3 RMS(Cart)= 0.00002070 RMS(Int)= 0.00009848 Iteration 4 RMS(Cart)= 0.00000784 RMS(Int)= 0.00010129 Iteration 5 RMS(Cart)= 0.00000336 RMS(Int)= 0.00010250 Iteration 6 RMS(Cart)= 0.00000162 RMS(Int)= 0.00010305 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00010332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61550 0.00268 0.00000 -0.00760 -0.00774 2.60776 R2 2.66799 0.00044 0.00000 0.00423 0.00361 2.67160 R3 2.05368 -0.00009 0.00000 0.00008 0.00008 2.05376 R4 4.06292 0.00827 0.00000 0.00000 0.00000 4.06292 R5 4.03075 0.00253 0.00000 0.00070 0.00263 4.03338 R6 2.06206 0.00035 0.00000 0.00149 0.00149 2.06355 R7 2.86125 0.00026 0.00000 -0.00086 -0.00024 2.86101 R8 2.62708 0.00178 0.00000 -0.01347 -0.01388 2.61321 R9 3.93249 0.00535 0.00000 0.00000 0.00000 3.93249 R10 4.39563 0.00121 0.00000 -0.07584 -0.07439 4.32123 R11 2.05575 0.00030 0.00000 0.00326 0.00326 2.05902 R12 2.86062 0.00094 0.00000 -0.00247 -0.00251 2.85810 R13 2.04960 -0.00005 0.00000 0.00107 0.00107 2.05067 R14 2.07263 -0.00084 0.00000 -0.00977 -0.00827 2.06436 R15 2.62309 0.00150 0.00000 -0.01027 -0.01152 2.61157 R16 2.87057 0.00044 0.00000 0.01214 0.01197 2.88254 R17 4.43023 0.00224 0.00000 0.19482 0.19395 4.62418 R18 2.05487 -0.00141 0.00000 -0.00012 0.00102 2.05588 R19 2.64861 0.00187 0.00000 -0.00182 -0.00264 2.64597 R20 2.08049 0.00001 0.00000 0.00338 0.00338 2.08387 R21 2.10796 -0.00004 0.00000 -0.00267 -0.00267 2.10529 R22 2.90646 0.00034 0.00000 0.00320 0.00342 2.90989 R23 2.09745 0.00058 0.00000 -0.00114 -0.00139 2.09607 R24 2.09162 -0.00002 0.00000 0.00168 0.00168 2.09330 R25 2.07670 -0.00009 0.00000 0.00043 0.00043 2.07713 R26 2.68510 0.00032 0.00000 -0.00259 -0.00115 2.68395 R27 2.73577 -0.00013 0.00000 0.00055 0.00168 2.73744 R28 2.07881 -0.00025 0.00000 -0.00049 -0.00049 2.07832 A1 2.06777 0.00022 0.00000 0.00185 0.00099 2.06876 A2 2.10690 -0.00002 0.00000 0.00161 0.00206 2.10896 A3 2.09288 -0.00022 0.00000 -0.00518 -0.00494 2.08793 A4 1.75759 -0.00003 0.00000 -0.02195 -0.02186 1.73572 A5 2.08696 -0.00071 0.00000 -0.05787 -0.05814 2.02883 A6 2.06538 0.00053 0.00000 0.01006 0.00933 2.07471 A7 2.14138 -0.00053 0.00000 0.00020 0.00105 2.14243 A8 1.76967 -0.00023 0.00000 -0.00101 -0.00077 1.76889 A9 1.51923 -0.00013 0.00000 0.01464 0.01423 1.53346 A10 1.26119 0.00061 0.00000 -0.00745 -0.00528 1.25590 A11 1.64734 0.00011 0.00000 0.05432 0.05298 1.70032 A12 2.01211 0.00012 0.00000 -0.00708 -0.00713 2.00498 A13 1.64392 0.00097 0.00000 0.02832 0.02857 1.67249 A14 2.10318 0.00055 0.00000 0.05349 0.05099 2.15417 A15 2.12336 0.00021 0.00000 -0.01002 -0.01105 2.11231 A16 2.03258 -0.00064 0.00000 0.02308 0.02386 2.05644 A17 1.68778 -0.00012 0.00000 0.01336 0.01351 1.70129 A18 1.81409 -0.00097 0.00000 -0.06293 -0.06373 1.75036 A19 1.31191 0.00032 0.00000 0.03876 0.04039 1.35230 A20 1.70173 -0.00068 0.00000 -0.11388 -0.11330 1.58843 A21 2.02275 0.00047 0.00000 -0.00424 -0.00392 2.01882 A22 2.03062 0.00030 0.00000 0.00901 0.00813 2.03875 A23 2.10669 -0.00017 0.00000 -0.00792 -0.00768 2.09901 A24 2.12719 -0.00014 0.00000 -0.00194 -0.00150 2.12569 A25 1.81702 -0.00072 0.00000 0.01944 0.01719 1.83421 A26 1.82042 0.00064 0.00000 0.00475 0.00675 1.82717 A27 3.11386 -0.00294 0.00000 0.02102 0.01950 3.13336 A28 1.38976 0.00110 0.00000 -0.00448 -0.00224 1.38751 A29 1.76112 -0.00013 0.00000 -0.00438 -0.00483 1.75629 A30 1.00774 -0.00042 0.00000 -0.03111 -0.03140 0.97635 A31 1.29637 0.00131 0.00000 -0.03087 -0.03069 1.26568 A32 1.93557 0.00039 0.00000 0.00499 0.00180 1.93737 A33 1.77497 0.00084 0.00000 -0.00513 -0.00260 1.77237 A34 2.20667 0.00116 0.00000 0.01884 0.02130 2.22797 A35 1.99799 -0.00072 0.00000 0.01297 0.01154 2.00953 A36 1.90028 -0.00018 0.00000 -0.00830 -0.00989 1.89039 A37 1.97338 -0.00069 0.00000 -0.01442 -0.01318 1.96020 A38 1.84973 0.00019 0.00000 0.00786 0.00781 1.85753 A39 1.94429 0.00094 0.00000 0.01324 0.01101 1.95530 A40 1.84479 0.00017 0.00000 0.00152 0.00124 1.84603 A41 1.95469 -0.00017 0.00000 -0.01320 -0.01315 1.94154 A42 1.88902 -0.00047 0.00000 0.00663 0.00778 1.89680 A43 1.92731 0.00027 0.00000 0.01016 0.00900 1.93630 A44 1.93047 0.00003 0.00000 -0.00321 -0.00358 1.92689 A45 1.92125 -0.00037 0.00000 -0.00858 -0.00749 1.91376 A46 1.91996 -0.00016 0.00000 0.00592 0.00651 1.92648 A47 1.93191 0.00013 0.00000 -0.00845 -0.00787 1.92404 A48 1.83096 0.00007 0.00000 0.00360 0.00287 1.83383 A49 1.68790 0.00009 0.00000 -0.03066 -0.03147 1.65643 A50 1.92908 -0.00006 0.00000 -0.00238 -0.00304 1.92604 A51 1.88549 -0.00008 0.00000 0.00720 0.00680 1.89229 A52 2.01963 -0.00001 0.00000 -0.00106 -0.00105 2.01858 A53 1.82601 -0.00019 0.00000 -0.00042 -0.00039 1.82562 A54 1.89915 0.00011 0.00000 0.00492 0.00556 1.90471 A55 1.89422 0.00021 0.00000 -0.00837 -0.00797 1.88625 A56 1.94581 0.00072 0.00000 0.00146 -0.00081 1.94500 A57 1.88720 0.00048 0.00000 -0.00296 -0.00646 1.88074 D1 -1.06599 -0.00001 0.00000 -0.00983 -0.00922 -1.07522 D2 -1.49479 0.00078 0.00000 -0.03093 -0.02853 -1.52332 D3 -2.97347 0.00008 0.00000 0.00146 0.00214 -2.97133 D4 0.56380 -0.00030 0.00000 -0.00643 -0.00612 0.55769 D5 1.88635 -0.00012 0.00000 -0.02063 -0.02081 1.86554 D6 1.45755 0.00067 0.00000 -0.04174 -0.04012 1.41743 D7 -0.02113 -0.00003 0.00000 -0.00935 -0.00945 -0.03057 D8 -2.76704 -0.00042 0.00000 -0.01724 -0.01770 -2.78474 D9 -0.06715 0.00022 0.00000 0.00155 0.00184 -0.06531 D10 2.87176 0.00020 0.00000 -0.00310 -0.00384 2.86792 D11 -3.02105 0.00031 0.00000 0.01152 0.01251 -3.00854 D12 -0.08214 0.00029 0.00000 0.00687 0.00683 -0.07531 D13 0.81977 0.00041 0.00000 0.08649 0.08759 0.90736 D14 -1.01962 0.00058 0.00000 0.08318 0.08468 -0.93493 D15 2.95019 0.00089 0.00000 0.08917 0.08972 3.03991 D16 1.11080 0.00106 0.00000 0.08586 0.08682 1.19762 D17 -1.32225 0.00097 0.00000 0.08480 0.08527 -1.23699 D18 3.12155 0.00114 0.00000 0.08149 0.08236 -3.07928 D19 2.36750 -0.00036 0.00000 0.04707 0.04520 2.41270 D20 -1.94265 0.00062 0.00000 0.06125 0.06060 -1.88206 D21 0.06736 0.00067 0.00000 0.03705 0.03697 0.10433 D22 -0.26123 -0.00009 0.00000 -0.03299 -0.03376 -0.29498 D23 -2.39071 -0.00010 0.00000 -0.04517 -0.04570 -2.43641 D24 1.87712 0.00001 0.00000 -0.04261 -0.04273 1.83438 D25 1.49852 -0.00025 0.00000 -0.04969 -0.05054 1.44798 D26 -0.63096 -0.00026 0.00000 -0.06186 -0.06248 -0.69344 D27 -2.64632 -0.00015 0.00000 -0.05930 -0.05951 -2.70583 D28 2.00068 -0.00128 0.00000 -0.06202 -0.06375 1.93693 D29 -0.12880 -0.00129 0.00000 -0.07419 -0.07570 -0.20449 D30 -2.14416 -0.00118 0.00000 -0.07163 -0.07273 -2.21688 D31 -3.01821 -0.00056 0.00000 -0.04419 -0.04508 -3.06329 D32 1.13549 -0.00057 0.00000 -0.05637 -0.05702 1.07847 D33 -0.87987 -0.00046 0.00000 -0.05381 -0.05405 -0.93392 D34 1.19824 -0.00008 0.00000 -0.01404 -0.01505 1.18319 D35 -1.73809 -0.00006 0.00000 -0.00860 -0.00852 -1.74662 D36 1.36773 -0.00045 0.00000 -0.06043 -0.06289 1.30484 D37 -1.56860 -0.00043 0.00000 -0.05499 -0.05637 -1.62497 D38 2.95273 0.00044 0.00000 0.01811 0.01695 2.96968 D39 0.01639 0.00046 0.00000 0.02355 0.02347 0.03987 D40 -0.68382 0.00065 0.00000 0.03687 0.03644 -0.64738 D41 2.66303 0.00067 0.00000 0.04231 0.04297 2.70599 D42 -1.20902 0.00114 0.00000 0.10709 0.10667 -1.10235 D43 0.92271 0.00097 0.00000 0.12176 0.11961 1.04231 D44 2.93471 0.00076 0.00000 0.10986 0.10970 3.04441 D45 -1.21676 0.00059 0.00000 0.12454 0.12264 -1.09411 D46 0.86070 0.00057 0.00000 0.12677 0.12604 0.98674 D47 2.99242 0.00040 0.00000 0.14145 0.13898 3.13140 D48 -3.12398 -0.00074 0.00000 -0.09721 -0.09785 3.06136 D49 -1.11104 -0.00078 0.00000 -0.09809 -0.09851 -1.20956 D50 0.93977 -0.00073 0.00000 -0.07854 -0.07844 0.86133 D51 1.37928 -0.00111 0.00000 -0.10340 -0.10282 1.27645 D52 -2.89097 -0.00114 0.00000 -0.10428 -0.10349 -2.99446 D53 -0.84015 -0.00110 0.00000 -0.08473 -0.08342 -0.92357 D54 0.89728 -0.00054 0.00000 -0.09208 -0.09119 0.80609 D55 2.91022 -0.00058 0.00000 -0.09296 -0.09186 2.81836 D56 -1.32215 -0.00054 0.00000 -0.07341 -0.07179 -1.39394 D57 -0.44852 -0.00060 0.00000 -0.08180 -0.08200 -0.53051 D58 1.56442 -0.00063 0.00000 -0.08267 -0.08266 1.48176 D59 -2.66795 -0.00059 0.00000 -0.06313 -0.06259 -2.73054 D60 -1.01947 0.00020 0.00000 -0.04883 -0.04913 -1.06860 D61 -2.93404 0.00025 0.00000 0.02262 0.02211 -2.91192 D62 0.20542 -0.00118 0.00000 -0.10789 -0.10905 0.09637 D63 2.03075 -0.00232 0.00000 -0.14921 -0.15094 1.87981 D64 -1.79035 -0.00205 0.00000 -0.11287 -0.11426 -1.90462 D65 0.17946 -0.00018 0.00000 -0.03088 -0.03070 0.14876 D66 2.00479 -0.00133 0.00000 -0.07220 -0.07259 1.93220 D67 -1.81631 -0.00106 0.00000 -0.03585 -0.03591 -1.85223 D68 2.08912 -0.00074 0.00000 -0.09873 -0.09852 1.99061 D69 -2.36874 -0.00189 0.00000 -0.14005 -0.14040 -2.50914 D70 0.09335 -0.00162 0.00000 -0.10370 -0.10373 -0.01038 D71 1.77117 0.00053 0.00000 0.06511 0.06342 1.83459 D72 3.00515 -0.00165 0.00000 0.06389 0.06320 3.06835 D73 -0.10985 0.00117 0.00000 0.04440 0.04468 -0.06518 D74 -0.09231 -0.00091 0.00000 -0.05015 -0.04963 -0.14195 D75 1.35919 0.00219 0.00000 -0.02387 -0.02325 1.33594 D76 -2.13574 0.00079 0.00000 0.11830 0.12081 -2.01493 D77 -0.04764 0.00144 0.00000 0.12747 0.12709 0.07944 D78 2.53023 0.00223 0.00000 0.16650 0.16729 2.69752 D79 -0.43853 0.00031 0.00000 0.06982 0.07082 -0.36771 D80 1.69713 0.00043 0.00000 0.07653 0.07682 1.77395 D81 -2.57062 0.00051 0.00000 0.07949 0.07955 -2.49107 D82 -2.66809 0.00061 0.00000 0.08915 0.09022 -2.57787 D83 -0.53243 0.00073 0.00000 0.09586 0.09622 -0.43621 D84 1.48301 0.00080 0.00000 0.09882 0.09894 1.58195 D85 1.58836 0.00079 0.00000 0.09071 0.09144 1.67980 D86 -2.55917 0.00091 0.00000 0.09742 0.09744 -2.46172 D87 -0.54373 0.00098 0.00000 0.10037 0.10017 -0.44356 D88 0.11759 0.00119 0.00000 0.06158 0.05962 0.17721 D89 -2.01619 0.00093 0.00000 0.04694 0.04625 -1.96995 D90 2.18866 0.00081 0.00000 0.05186 0.05059 2.23926 D91 -1.93975 -0.00018 0.00000 0.01873 0.01859 -1.92115 D92 0.08584 -0.00041 0.00000 0.02578 0.02488 0.11072 D93 2.10765 -0.00021 0.00000 0.01818 0.01804 2.12568 D94 2.02874 -0.00071 0.00000 -0.08682 -0.08630 1.94244 D95 -0.02688 -0.00051 0.00000 -0.08722 -0.08579 -0.11267 D96 -2.05211 -0.00063 0.00000 -0.08886 -0.08836 -2.14047 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.356315 0.001800 NO RMS Displacement 0.064965 0.001200 NO Predicted change in Energy=-4.633542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692308 0.699699 1.403238 2 6 0 -1.099814 1.300529 0.229676 3 6 0 -0.919580 -1.390789 0.283948 4 6 0 -0.554678 -0.707096 1.429235 5 1 0 -0.304710 1.292810 2.227327 6 1 0 -0.004193 -1.188039 2.231265 7 6 0 0.525844 0.714921 -1.049703 8 1 0 0.441430 1.798433 -1.160364 9 6 0 0.624341 -0.655602 -0.901926 10 1 0 0.345543 -1.423280 -1.620624 11 1 0 -0.695629 -2.450703 0.167220 12 1 0 -1.054049 2.388708 0.150894 13 6 0 -2.117650 -0.885348 -0.488478 14 1 0 -2.278597 -1.445110 -1.424849 15 1 0 -3.010710 -1.091516 0.144841 16 6 0 -2.038355 0.629899 -0.750905 17 1 0 -1.712568 0.824879 -1.793091 18 1 0 -3.045173 1.085360 -0.673889 19 6 0 2.463459 0.069942 0.275978 20 1 0 2.376146 0.107376 1.371034 21 8 0 1.781484 1.168407 -0.311808 22 8 0 1.752116 -1.098655 -0.200249 23 1 0 3.489157 0.029430 -0.118819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379965 0.000000 3 C 2.382143 2.697892 0.000000 4 C 1.413750 2.401390 1.382850 0.000000 5 H 1.086801 2.150083 3.369940 2.167731 0.000000 6 H 2.173174 3.376346 2.161269 1.085169 2.498988 7 C 2.738803 2.150003 2.881300 3.055290 3.429680 8 H 3.010752 2.134375 3.756264 3.738439 3.505542 9 C 2.980634 2.842478 2.080982 2.612862 3.801535 10 H 3.837696 3.596082 2.286697 3.259595 4.754651 11 H 3.384196 3.773461 1.089586 2.157016 4.290775 12 H 2.133535 1.091986 3.784228 3.386374 2.464564 13 C 2.850011 2.515908 1.512443 2.480380 3.925140 14 H 3.887749 3.415482 2.184002 3.415020 4.973010 15 H 3.188574 3.062777 2.117012 2.798133 4.164637 16 C 2.541071 1.513982 2.530960 2.956665 3.509251 17 H 3.357546 2.166402 3.138807 3.751139 4.285415 18 H 3.162145 2.155724 3.401016 3.720026 3.996276 19 C 3.409718 3.770067 3.684936 3.323092 3.600824 20 H 3.125266 3.848195 3.779955 3.042446 3.053765 21 O 3.046426 2.934713 3.768309 3.465024 3.288600 22 O 3.432267 3.751590 2.730888 2.851287 3.980297 23 H 4.500063 4.774495 4.649323 4.392213 4.636158 6 7 8 9 10 6 H 0.000000 7 C 3.829745 0.000000 8 H 4.541006 1.092414 0.000000 9 C 3.239664 1.381982 2.474375 0.000000 10 H 3.874880 2.220442 3.255836 1.087927 0.000000 11 H 2.516483 3.604730 4.594620 2.471392 2.309983 12 H 4.268871 2.595969 2.074675 3.632250 4.430393 13 C 3.457647 3.140683 3.768687 2.782487 2.763774 14 H 4.313487 3.559685 4.241353 3.053493 2.631524 15 H 3.660824 4.146971 4.687498 3.807799 3.806753 16 C 4.041788 2.582949 2.771725 2.960619 3.264189 17 H 4.813089 2.361187 2.447010 2.906396 3.052833 18 H 4.780776 3.609795 3.591870 4.067957 4.322793 19 C 3.390423 2.434704 3.023137 2.301354 3.211289 20 H 2.843257 3.106879 3.607044 2.969394 3.926356 21 O 3.899833 1.525376 1.706670 2.239247 3.239100 22 O 3.000811 2.348271 3.321572 1.400188 2.025165 23 H 4.382763 3.180828 3.674619 3.047901 3.774664 11 12 13 14 15 11 H 0.000000 12 H 4.852693 0.000000 13 C 2.214141 3.501354 0.000000 14 H 2.460017 4.322111 1.102736 0.000000 15 H 2.684677 3.992558 1.114072 1.767751 0.000000 16 C 3.483673 2.208055 1.539847 2.194899 2.170509 17 H 3.950496 2.580365 2.188831 2.368299 3.018829 18 H 4.327997 2.518641 2.185947 2.748610 2.326004 19 C 4.042934 4.214876 4.741680 5.260731 5.597563 20 H 4.174774 4.296446 4.963616 5.647460 5.653239 21 O 4.411747 3.121454 4.410484 4.955158 5.317980 22 O 2.820377 4.489940 3.886344 4.226858 4.775317 23 H 4.872916 5.126369 5.692956 6.094831 6.601084 16 17 18 19 20 16 C 0.000000 17 H 1.109192 0.000000 18 H 1.107727 1.759631 0.000000 19 C 4.651276 4.721247 5.681403 0.000000 20 H 4.925796 5.219586 5.876125 1.099169 0.000000 21 O 3.882521 3.810592 4.840931 1.420284 2.076382 22 O 4.202237 4.270968 5.292281 1.448592 2.076741 23 H 5.595845 5.522125 6.642330 1.099801 1.861325 21 22 23 21 O 0.000000 22 O 2.269995 0.000000 23 H 2.061713 2.072804 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653847 0.555260 1.511815 2 6 0 -1.037341 1.316702 0.426715 3 6 0 -0.980319 -1.365417 0.141041 4 6 0 -0.580676 -0.848382 1.359743 5 1 0 -0.236753 1.021919 2.400295 6 1 0 -0.050107 -1.450697 2.090020 7 6 0 0.555520 0.824181 -0.930757 8 1 0 0.520427 1.915697 -0.903743 9 6 0 0.591667 -0.557077 -0.957109 10 1 0 0.275619 -1.214895 -1.763939 11 1 0 -0.805515 -2.411214 -0.109856 12 1 0 -0.942072 2.402975 0.484757 13 6 0 -2.156569 -0.713410 -0.550918 14 1 0 -2.346100 -1.143090 -1.548656 15 1 0 -3.056010 -0.957236 0.059583 16 6 0 -2.008869 0.817699 -0.621747 17 1 0 -1.677983 1.127406 -1.634121 18 1 0 -2.993519 1.304685 -0.479029 19 6 0 2.465998 -0.069002 0.285830 20 1 0 2.384149 -0.165762 1.377668 21 8 0 1.833063 1.124255 -0.153189 22 8 0 1.700317 -1.135190 -0.326866 23 1 0 3.487440 -0.105626 -0.120218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9904560 1.0712537 0.9845696 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3623297438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998402 0.054704 0.001148 -0.014123 Ang= 6.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402785670448E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 0.000630163 0.000798616 0.002311903 2 6 -0.013603069 0.005878616 0.005941883 3 6 -0.006995704 -0.005913101 0.004695750 4 6 0.001010788 0.001545717 0.002321579 5 1 0.000003068 0.000142060 0.000073035 6 1 -0.000387386 -0.000098589 0.000287162 7 6 0.070995165 0.011689775 0.054297127 8 1 -0.029543066 -0.006651125 -0.034953021 9 6 -0.020607938 -0.005964746 -0.034795827 10 1 -0.001182320 0.000767674 0.000317214 11 1 -0.000138099 -0.000399290 0.000824318 12 1 -0.000204549 -0.000045006 -0.001010811 13 6 -0.000532204 0.000480101 -0.000801549 14 1 0.001287889 0.000472656 -0.000486310 15 1 -0.000607254 -0.000718125 -0.001192050 16 6 0.000570021 -0.000950698 0.001755428 17 1 -0.002963647 0.000225788 -0.000893358 18 1 0.000057376 -0.000338825 0.001380353 19 6 0.000511418 -0.000492832 0.001039789 20 1 -0.000199073 0.000225183 -0.000071734 21 8 -0.000665921 -0.001104718 0.000769078 22 8 0.002716346 0.000449118 -0.002001854 23 1 -0.000152003 0.000001751 0.000191894 ------------------------------------------------------------------- Cartesian Forces: Max 0.070995165 RMS 0.013379821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009960622 RMS 0.001285859 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01519 0.00313 0.00395 0.00678 0.00931 Eigenvalues --- 0.01205 0.01377 0.01506 0.01615 0.01919 Eigenvalues --- 0.01956 0.02161 0.02337 0.02508 0.02722 Eigenvalues --- 0.02957 0.03319 0.03839 0.04128 0.04485 Eigenvalues --- 0.04839 0.05127 0.05370 0.05608 0.05733 Eigenvalues --- 0.06396 0.06684 0.06902 0.07280 0.07579 Eigenvalues --- 0.08549 0.08896 0.09916 0.10118 0.10447 Eigenvalues --- 0.10748 0.12726 0.19491 0.20975 0.22081 Eigenvalues --- 0.22665 0.23177 0.24018 0.24832 0.25119 Eigenvalues --- 0.25160 0.26289 0.26661 0.26878 0.27625 Eigenvalues --- 0.28124 0.29361 0.31132 0.32441 0.32746 Eigenvalues --- 0.34975 0.35869 0.42660 0.54847 0.55532 Eigenvalues --- 0.616621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D65 D60 D66 R5 1 0.44080 0.40178 -0.39995 0.35120 0.33759 A27 D72 D75 A25 A49 1 0.25286 0.19778 -0.14315 0.08338 0.08176 RFO step: Lambda0=4.593349675D-05 Lambda=-2.95860227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04967079 RMS(Int)= 0.00174173 Iteration 2 RMS(Cart)= 0.00185829 RMS(Int)= 0.00063573 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00063171 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063171 Iteration 1 RMS(Cart)= 0.00010234 RMS(Int)= 0.00004573 Iteration 2 RMS(Cart)= 0.00003278 RMS(Int)= 0.00005044 Iteration 3 RMS(Cart)= 0.00001077 RMS(Int)= 0.00005372 Iteration 4 RMS(Cart)= 0.00000373 RMS(Int)= 0.00005499 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00005546 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00005565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60776 0.00248 0.00000 0.00227 0.00219 2.60995 R2 2.67160 0.00194 0.00000 0.00105 0.00071 2.67231 R3 2.05376 0.00013 0.00000 -0.00028 -0.00028 2.05348 R4 4.06292 0.00996 0.00000 0.00000 0.00000 4.06291 R5 4.03338 0.00418 0.00000 -0.00538 -0.00412 4.02927 R6 2.06355 0.00002 0.00000 0.00028 0.00028 2.06384 R7 2.86101 -0.00010 0.00000 -0.00377 -0.00358 2.85743 R8 2.61321 0.00416 0.00000 0.00145 0.00122 2.61443 R9 3.93249 0.00778 0.00000 0.00000 0.00000 3.93249 R10 4.32123 0.00329 0.00000 -0.00733 -0.00657 4.31466 R11 2.05902 0.00027 0.00000 0.00167 0.00167 2.06069 R12 2.85810 0.00148 0.00000 -0.00101 -0.00093 2.85717 R13 2.05067 0.00006 0.00000 0.00010 0.00010 2.05077 R14 2.06436 -0.00022 0.00000 -0.00631 -0.00567 2.05870 R15 2.61157 0.00176 0.00000 0.00199 0.00141 2.61298 R16 2.88254 -0.00006 0.00000 0.00185 0.00183 2.88437 R17 4.62418 0.00202 0.00000 0.19328 0.19280 4.81698 R18 2.05588 -0.00181 0.00000 -0.00334 -0.00276 2.05312 R19 2.64597 0.00139 0.00000 0.00028 -0.00016 2.64581 R20 2.08387 -0.00001 0.00000 0.00248 0.00248 2.08635 R21 2.10529 -0.00006 0.00000 -0.00233 -0.00233 2.10296 R22 2.90989 0.00063 0.00000 0.00104 0.00116 2.91105 R23 2.09607 0.00061 0.00000 -0.00083 -0.00074 2.09533 R24 2.09330 -0.00010 0.00000 0.00244 0.00244 2.09574 R25 2.07713 -0.00005 0.00000 0.00033 0.00033 2.07746 R26 2.68395 0.00030 0.00000 0.00086 0.00158 2.68553 R27 2.73744 -0.00002 0.00000 0.00039 0.00089 2.73833 R28 2.07832 -0.00021 0.00000 -0.00095 -0.00095 2.07737 A1 2.06876 -0.00023 0.00000 -0.00320 -0.00370 2.06506 A2 2.10896 0.00011 0.00000 0.00158 0.00186 2.11082 A3 2.08793 0.00012 0.00000 0.00210 0.00226 2.09019 A4 1.73572 0.00037 0.00000 -0.01297 -0.01290 1.72283 A5 2.02883 -0.00042 0.00000 -0.04239 -0.04286 1.98597 A6 2.07471 0.00018 0.00000 0.00477 0.00438 2.07909 A7 2.14243 -0.00032 0.00000 -0.00254 -0.00192 2.14051 A8 1.76889 -0.00021 0.00000 -0.00120 -0.00092 1.76797 A9 1.53346 -0.00034 0.00000 0.02205 0.02161 1.55507 A10 1.25590 0.00074 0.00000 -0.00355 -0.00209 1.25381 A11 1.70032 -0.00015 0.00000 0.05189 0.05120 1.75152 A12 2.00498 0.00018 0.00000 -0.00505 -0.00524 1.99974 A13 1.67249 0.00083 0.00000 0.02318 0.02343 1.69592 A14 2.15417 -0.00002 0.00000 0.03323 0.03154 2.18571 A15 2.11231 0.00032 0.00000 -0.00775 -0.00833 2.10398 A16 2.05644 -0.00096 0.00000 0.01485 0.01531 2.07175 A17 1.70129 -0.00044 0.00000 0.00935 0.00958 1.71087 A18 1.75036 -0.00036 0.00000 -0.04628 -0.04698 1.70338 A19 1.35230 0.00028 0.00000 0.03836 0.03906 1.39135 A20 1.58843 0.00013 0.00000 -0.08434 -0.08391 1.50452 A21 2.01882 0.00062 0.00000 -0.00163 -0.00143 2.01739 A22 2.03875 0.00019 0.00000 0.00677 0.00619 2.04493 A23 2.09901 -0.00006 0.00000 -0.00190 -0.00172 2.09729 A24 2.12569 -0.00012 0.00000 -0.00291 -0.00267 2.12302 A25 1.83421 -0.00022 0.00000 0.00482 0.00347 1.83767 A26 1.82717 0.00077 0.00000 0.01141 0.01242 1.83960 A27 3.13336 -0.00244 0.00000 0.00290 0.00210 3.13546 A28 1.38751 0.00078 0.00000 0.00152 0.00213 1.38964 A29 1.75629 -0.00013 0.00000 -0.00211 -0.00255 1.75374 A30 0.97635 -0.00062 0.00000 -0.02967 -0.03013 0.94622 A31 1.26568 0.00124 0.00000 -0.01623 -0.01669 1.24900 A32 1.93737 -0.00038 0.00000 0.00339 0.00152 1.93888 A33 1.77237 0.00151 0.00000 0.00206 0.00360 1.77597 A34 2.22797 0.00087 0.00000 -0.00224 -0.00084 2.22713 A35 2.00953 -0.00082 0.00000 0.00007 -0.00058 2.00895 A36 1.89039 0.00035 0.00000 0.00073 0.00022 1.89061 A37 1.96020 -0.00032 0.00000 -0.01012 -0.00951 1.95070 A38 1.85753 0.00028 0.00000 0.00946 0.00952 1.86706 A39 1.95530 0.00027 0.00000 0.00563 0.00435 1.95965 A40 1.84603 0.00000 0.00000 -0.00234 -0.00249 1.84354 A41 1.94154 0.00014 0.00000 -0.00762 -0.00760 1.93393 A42 1.89680 -0.00038 0.00000 0.00597 0.00663 1.90343 A43 1.93630 0.00120 0.00000 0.01208 0.01089 1.94720 A44 1.92689 -0.00005 0.00000 0.00126 0.00086 1.92774 A45 1.91376 -0.00079 0.00000 -0.00947 -0.00852 1.90525 A46 1.92648 -0.00063 0.00000 0.00318 0.00404 1.93052 A47 1.92404 -0.00001 0.00000 -0.00861 -0.00820 1.91584 A48 1.83383 0.00021 0.00000 0.00065 -0.00001 1.83381 A49 1.65643 0.00053 0.00000 -0.03821 -0.03880 1.61763 A50 1.92604 -0.00017 0.00000 -0.00352 -0.00380 1.92224 A51 1.89229 -0.00001 0.00000 0.00567 0.00544 1.89773 A52 2.01858 0.00004 0.00000 0.00064 0.00064 2.01922 A53 1.82562 -0.00026 0.00000 -0.00169 -0.00173 1.82390 A54 1.90471 0.00008 0.00000 0.00262 0.00292 1.90763 A55 1.88625 0.00029 0.00000 -0.00395 -0.00370 1.88255 A56 1.94500 0.00073 0.00000 0.00031 -0.00074 1.94425 A57 1.88074 0.00048 0.00000 -0.00340 -0.00535 1.87539 D1 -1.07522 0.00003 0.00000 -0.01374 -0.01335 -1.08856 D2 -1.52332 0.00074 0.00000 -0.02902 -0.02765 -1.55097 D3 -2.97133 -0.00003 0.00000 -0.00576 -0.00557 -2.97690 D4 0.55769 -0.00021 0.00000 0.00385 0.00388 0.56157 D5 1.86554 0.00007 0.00000 -0.01077 -0.01073 1.85481 D6 1.41743 0.00078 0.00000 -0.02605 -0.02504 1.39239 D7 -0.03057 0.00001 0.00000 -0.00279 -0.00296 -0.03353 D8 -2.78474 -0.00017 0.00000 0.00682 0.00649 -2.77825 D9 -0.06531 0.00036 0.00000 0.00840 0.00862 -0.05669 D10 2.86792 0.00039 0.00000 0.01825 0.01795 2.88587 D11 -3.00854 0.00032 0.00000 0.00552 0.00608 -3.00247 D12 -0.07531 0.00035 0.00000 0.01537 0.01541 -0.05991 D13 0.90736 0.00047 0.00000 0.07060 0.07089 0.97825 D14 -0.93493 0.00041 0.00000 0.06720 0.06802 -0.86692 D15 3.03991 0.00072 0.00000 0.07089 0.07093 3.11084 D16 1.19762 0.00066 0.00000 0.06749 0.06805 1.26567 D17 -1.23699 0.00082 0.00000 0.07016 0.07003 -1.16696 D18 -3.07928 0.00077 0.00000 0.06676 0.06715 -3.01213 D19 2.41270 -0.00012 0.00000 0.04453 0.04335 2.45604 D20 -1.88206 0.00043 0.00000 0.05433 0.05383 -1.82823 D21 0.10433 0.00067 0.00000 0.03353 0.03347 0.13780 D22 -0.29498 -0.00035 0.00000 -0.04595 -0.04641 -0.34139 D23 -2.43641 -0.00034 0.00000 -0.05919 -0.05979 -2.49620 D24 1.83438 -0.00010 0.00000 -0.05519 -0.05534 1.77905 D25 1.44798 -0.00015 0.00000 -0.04734 -0.04795 1.40003 D26 -0.69344 -0.00014 0.00000 -0.06057 -0.06133 -0.75477 D27 -2.70583 0.00010 0.00000 -0.05658 -0.05688 -2.76271 D28 1.93693 -0.00128 0.00000 -0.05786 -0.05905 1.87788 D29 -0.20449 -0.00126 0.00000 -0.07109 -0.07243 -0.27692 D30 -2.21688 -0.00102 0.00000 -0.06710 -0.06798 -2.28486 D31 -3.06329 -0.00053 0.00000 -0.03867 -0.03928 -3.10257 D32 1.07847 -0.00052 0.00000 -0.05191 -0.05266 1.02581 D33 -0.93392 -0.00028 0.00000 -0.04791 -0.04821 -0.98213 D34 1.18319 0.00008 0.00000 -0.01874 -0.01940 1.16379 D35 -1.74662 0.00003 0.00000 -0.02891 -0.02902 -1.77564 D36 1.30484 -0.00045 0.00000 -0.06381 -0.06496 1.23988 D37 -1.62497 -0.00050 0.00000 -0.07398 -0.07459 -1.69956 D38 2.96968 0.00015 0.00000 0.00535 0.00484 2.97452 D39 0.03987 0.00011 0.00000 -0.00482 -0.00478 0.03508 D40 -0.64738 0.00026 0.00000 0.01787 0.01778 -0.62961 D41 2.70599 0.00022 0.00000 0.00770 0.00815 2.71415 D42 -1.10235 0.00077 0.00000 0.08216 0.08196 -1.02039 D43 1.04231 0.00051 0.00000 0.08512 0.08416 1.12647 D44 3.04441 0.00035 0.00000 0.08312 0.08298 3.12739 D45 -1.09411 0.00008 0.00000 0.08608 0.08518 -1.00893 D46 0.98674 -0.00009 0.00000 0.09357 0.09317 1.07991 D47 3.13140 -0.00035 0.00000 0.09653 0.09537 -3.05641 D48 3.06136 -0.00048 0.00000 -0.07669 -0.07699 2.98437 D49 -1.20956 -0.00048 0.00000 -0.07915 -0.07934 -1.28889 D50 0.86133 -0.00062 0.00000 -0.06287 -0.06273 0.79860 D51 1.27645 -0.00094 0.00000 -0.08145 -0.08117 1.19528 D52 -2.99446 -0.00095 0.00000 -0.08391 -0.08352 -3.07798 D53 -0.92357 -0.00109 0.00000 -0.06763 -0.06692 -0.99049 D54 0.80609 -0.00011 0.00000 -0.06525 -0.06485 0.74124 D55 2.81836 -0.00011 0.00000 -0.06771 -0.06719 2.75117 D56 -1.39394 -0.00025 0.00000 -0.05143 -0.05059 -1.44453 D57 -0.53051 -0.00042 0.00000 -0.06680 -0.06685 -0.59736 D58 1.48176 -0.00043 0.00000 -0.06926 -0.06920 1.41256 D59 -2.73054 -0.00057 0.00000 -0.05299 -0.05259 -2.78313 D60 -1.06860 0.00021 0.00000 0.04181 0.04184 -1.02676 D61 -2.91192 0.00027 0.00000 0.01803 0.01789 -2.89403 D62 0.09637 -0.00040 0.00000 -0.08308 -0.08335 0.01303 D63 1.87981 -0.00232 0.00000 -0.08577 -0.08651 1.79331 D64 -1.90462 -0.00155 0.00000 -0.08809 -0.08863 -1.99325 D65 0.14876 0.00082 0.00000 -0.09448 -0.09422 0.05454 D66 1.93220 -0.00110 0.00000 -0.09716 -0.09738 1.83483 D67 -1.85223 -0.00033 0.00000 -0.09949 -0.09950 -1.95173 D68 1.99061 0.00032 0.00000 -0.07016 -0.06987 1.92074 D69 -2.50914 -0.00160 0.00000 -0.07285 -0.07303 -2.58216 D70 -0.01038 -0.00083 0.00000 -0.07517 -0.07515 -0.08553 D71 1.83459 0.00066 0.00000 0.03697 0.03597 1.87056 D72 3.06835 -0.00166 0.00000 0.03213 0.03163 3.09998 D73 -0.06518 0.00072 0.00000 0.02923 0.02953 -0.03565 D74 -0.14195 -0.00088 0.00000 -0.04419 -0.04359 -0.18553 D75 1.33594 0.00243 0.00000 -0.02218 -0.02105 1.31489 D76 -2.01493 0.00054 0.00000 0.08945 0.09062 -1.92432 D77 0.07944 0.00067 0.00000 0.09496 0.09455 0.17399 D78 2.69752 0.00158 0.00000 0.09203 0.09249 2.79001 D79 -0.36771 0.00009 0.00000 0.06862 0.06917 -0.29854 D80 1.77395 0.00041 0.00000 0.08074 0.08074 1.85469 D81 -2.49107 0.00029 0.00000 0.07833 0.07824 -2.41283 D82 -2.57787 0.00020 0.00000 0.08375 0.08441 -2.49347 D83 -0.43621 0.00052 0.00000 0.09587 0.09597 -0.34024 D84 1.58195 0.00040 0.00000 0.09346 0.09348 1.67543 D85 1.67980 0.00035 0.00000 0.08733 0.08781 1.76760 D86 -2.46172 0.00067 0.00000 0.09945 0.09937 -2.36235 D87 -0.44356 0.00055 0.00000 0.09704 0.09688 -0.34668 D88 0.17721 0.00121 0.00000 0.05187 0.04994 0.22716 D89 -1.96995 0.00016 0.00000 0.03351 0.03267 -1.93728 D90 2.23926 0.00037 0.00000 0.04169 0.04032 2.27958 D91 -1.92115 -0.00013 0.00000 0.01856 0.01844 -1.90272 D92 0.11072 -0.00036 0.00000 0.02259 0.02204 0.13276 D93 2.12568 -0.00012 0.00000 0.01837 0.01823 2.14391 D94 1.94244 -0.00046 0.00000 -0.06842 -0.06823 1.87420 D95 -0.11267 -0.00013 0.00000 -0.06615 -0.06551 -0.17817 D96 -2.14047 -0.00023 0.00000 -0.06654 -0.06633 -2.20681 Item Value Threshold Converged? Maximum Force 0.003506 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.257517 0.001800 NO RMS Displacement 0.050053 0.001200 NO Predicted change in Energy=-2.122698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696175 0.748301 1.399599 2 6 0 -1.117408 1.320612 0.215315 3 6 0 -0.893361 -1.370096 0.316165 4 6 0 -0.542160 -0.656571 1.448243 5 1 0 -0.314003 1.361223 2.211439 6 1 0 0.004260 -1.117316 2.264845 7 6 0 0.534736 0.740673 -1.032320 8 1 0 0.474765 1.825667 -1.109888 9 6 0 0.604440 -0.636377 -0.928319 10 1 0 0.265933 -1.373792 -1.650841 11 1 0 -0.654254 -2.430787 0.233164 12 1 0 -1.092443 2.407548 0.111828 13 6 0 -2.077617 -0.901934 -0.498914 14 1 0 -2.159805 -1.450037 -1.453768 15 1 0 -2.992767 -1.164573 0.077225 16 6 0 -2.055092 0.619170 -0.741312 17 1 0 -1.776513 0.843061 -1.790935 18 1 0 -3.076517 1.033607 -0.619410 19 6 0 2.456612 0.004238 0.270027 20 1 0 2.341587 -0.028896 1.362833 21 8 0 1.787600 1.141397 -0.258064 22 8 0 1.758458 -1.127424 -0.305907 23 1 0 3.491232 -0.013442 -0.101053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381124 0.000000 3 C 2.387535 2.701903 0.000000 4 C 1.414126 2.400057 1.383496 0.000000 5 H 1.086652 2.152120 3.374586 2.169336 0.000000 6 H 2.172508 3.376715 2.160319 1.085219 2.499460 7 C 2.725698 2.150002 2.883266 3.043878 3.409900 8 H 2.971421 2.132196 3.757433 3.706707 3.445153 9 C 3.004685 2.846483 2.080983 2.638777 3.833017 10 H 3.838505 3.557526 2.283219 3.282034 4.768002 11 H 3.386581 3.779924 1.090470 2.153329 4.290535 12 H 2.137401 1.092137 3.788402 3.387867 2.471666 13 C 2.869844 2.524249 1.511949 2.491836 3.946926 14 H 3.888008 3.398371 2.177827 3.415850 4.974325 15 H 3.268348 3.116438 2.122931 2.853634 4.255619 16 C 2.539061 1.512088 2.534770 2.951378 3.507246 17 H 3.369809 2.165066 3.180863 3.776876 4.292601 18 H 3.134298 2.148777 3.379239 3.681691 3.968945 19 C 3.430689 3.809128 3.621222 3.288996 3.645105 20 H 3.135822 3.886208 3.655027 2.952502 3.115239 21 O 3.011894 2.948776 3.718184 3.401757 3.250154 22 O 3.528784 3.812501 2.734595 2.931141 4.101888 23 H 4.512935 4.808259 4.608605 4.368316 4.660164 6 7 8 9 10 6 H 0.000000 7 C 3.821626 0.000000 8 H 4.502372 1.089416 0.000000 9 C 3.284481 1.382730 2.472134 0.000000 10 H 3.932792 2.219411 3.251581 1.086465 0.000000 11 H 2.507305 3.615703 4.603898 2.480576 2.348075 12 H 4.273513 2.595238 2.070583 3.636866 4.387565 13 C 3.466838 3.131624 3.785201 2.729164 2.653642 14 H 4.315318 3.498196 4.217754 2.929024 2.434924 15 H 3.710807 4.159848 4.730175 3.772267 3.694470 16 C 4.036496 2.608958 2.826952 2.946944 3.191599 17 H 4.843922 2.434718 2.549037 2.932879 3.017557 18 H 4.736727 3.646568 3.671448 4.053851 4.246339 19 C 3.354282 2.435580 3.024812 2.297164 3.223007 20 H 2.731552 3.097371 3.610925 2.938723 3.898630 21 O 3.827160 1.526342 1.708030 2.238212 3.252918 22 O 3.112246 2.348395 3.318886 1.400101 2.024149 23 H 4.356028 3.190112 3.674118 3.066918 3.828178 11 12 13 14 15 11 H 0.000000 12 H 4.859652 0.000000 13 C 2.213434 3.506600 0.000000 14 H 2.464608 4.297827 1.104047 0.000000 15 H 2.663880 4.046292 1.112841 1.766141 0.000000 16 C 3.494880 2.202916 1.540461 2.190930 2.175081 17 H 4.009304 2.556575 2.192029 2.349232 2.999982 18 H 4.312338 2.521700 2.181430 2.775788 2.307447 19 C 3.950721 4.289139 4.687392 5.137868 5.576650 20 H 4.002537 4.392475 4.874183 5.496855 5.603381 21 O 4.354820 3.167744 4.378711 4.871061 5.318066 22 O 2.794733 4.560501 3.847541 4.095662 4.766792 23 H 4.810437 5.188120 5.653298 5.985637 6.587801 16 17 18 19 20 16 C 0.000000 17 H 1.108801 0.000000 18 H 1.109020 1.760338 0.000000 19 C 4.664378 4.782314 5.697913 0.000000 20 H 4.917134 5.259782 5.866348 1.099342 0.000000 21 O 3.908009 3.891220 4.878711 1.421122 2.074559 22 O 4.217029 4.310932 5.305217 1.449061 2.081225 23 H 5.618882 5.598073 6.670856 1.099296 1.861420 21 22 23 21 O 0.000000 22 O 2.269513 0.000000 23 H 2.064139 2.070126 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682940 0.721573 1.453433 2 6 0 -1.090573 1.344665 0.290207 3 6 0 -0.924925 -1.352151 0.295229 4 6 0 -0.559421 -0.687148 1.452053 5 1 0 -0.288350 1.296786 2.286645 6 1 0 -0.023870 -1.188398 2.251824 7 6 0 0.549799 0.773836 -0.977010 8 1 0 0.513404 1.861948 -1.015909 9 6 0 0.589577 -0.607230 -0.922092 10 1 0 0.235864 -1.310953 -1.670468 11 1 0 -0.708759 -2.414147 0.174555 12 1 0 -1.041985 2.433800 0.225488 13 6 0 -2.098002 -0.829723 -0.502862 14 1 0 -2.191140 -1.341583 -1.476640 15 1 0 -3.019163 -1.092810 0.063407 16 6 0 -2.042325 0.698199 -0.690946 17 1 0 -1.757978 0.953218 -1.731884 18 1 0 -3.054652 1.130070 -0.554535 19 6 0 2.454058 -0.049957 0.298613 20 1 0 2.337317 -0.119465 1.389527 21 8 0 1.810317 1.119507 -0.188768 22 8 0 1.732110 -1.145009 -0.317365 23 1 0 3.488401 -0.076834 -0.072689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9769994 1.0717599 0.9882096 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2988682880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998995 0.043664 0.001318 -0.010074 Ang= 5.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.381186621316E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0010 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 -0.000272010 0.000605468 0.000394601 2 6 -0.012957087 0.004989494 0.007845065 3 6 -0.006400653 -0.004552256 0.005699291 4 6 0.000291936 0.001086543 0.001096010 5 1 0.000028481 0.000048893 -0.000017018 6 1 -0.000357443 -0.000110888 0.000208405 7 6 0.069667029 0.006290492 0.055032413 8 1 -0.029709751 -0.003858310 -0.035270125 9 6 -0.019335685 -0.003071766 -0.034581152 10 1 0.000001109 0.000202189 -0.000700044 11 1 0.000028592 -0.000140145 0.000382730 12 1 0.000065156 -0.000123041 -0.000612432 13 6 -0.000873482 0.000061088 -0.000857601 14 1 0.000525669 0.000241651 -0.000244877 15 1 -0.000196844 -0.000351997 -0.000576199 16 6 -0.000088043 -0.000569990 0.001558732 17 1 -0.001935965 -0.000126485 -0.000406238 18 1 0.000218747 -0.000073333 0.000979832 19 6 0.000568136 -0.000593226 0.000474856 20 1 -0.000059073 0.000135824 -0.000070245 21 8 -0.000443432 -0.001113236 -0.000094979 22 8 0.001381223 0.000980918 -0.000294401 23 1 -0.000146609 0.000042112 0.000053377 ------------------------------------------------------------------- Cartesian Forces: Max 0.069667029 RMS 0.013193445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010651578 RMS 0.001239870 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01524 0.00297 0.00398 0.00676 0.00935 Eigenvalues --- 0.01198 0.01383 0.01501 0.01613 0.01903 Eigenvalues --- 0.01955 0.02168 0.02328 0.02507 0.02718 Eigenvalues --- 0.02958 0.03317 0.03818 0.04100 0.04472 Eigenvalues --- 0.04829 0.05120 0.05355 0.05586 0.05732 Eigenvalues --- 0.06379 0.06680 0.06909 0.07279 0.07574 Eigenvalues --- 0.08548 0.08896 0.09954 0.10117 0.10448 Eigenvalues --- 0.10762 0.12769 0.19399 0.20899 0.22117 Eigenvalues --- 0.22668 0.23157 0.24016 0.24817 0.25118 Eigenvalues --- 0.25160 0.26288 0.26661 0.26880 0.27623 Eigenvalues --- 0.28121 0.29329 0.31128 0.32437 0.32779 Eigenvalues --- 0.34959 0.35904 0.42662 0.54849 0.55550 Eigenvalues --- 0.616691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D60 D65 D66 R5 1 0.43995 -0.40311 0.40240 0.34914 0.33875 A27 D72 D75 A25 A31 1 0.25322 0.19591 -0.14166 0.08295 -0.08119 RFO step: Lambda0=1.896502490D-06 Lambda=-1.21231637D-03. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.54D+00 SP=-1.91D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03137451 RMS(Int)= 0.00531968 Iteration 2 RMS(Cart)= 0.00086940 RMS(Int)= 0.00103097 Iteration 3 RMS(Cart)= 0.00001011 RMS(Int)= 0.00028880 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00028880 Iteration 1 RMS(Cart)= 0.00003610 RMS(Int)= 0.00001600 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00001763 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00001875 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00001916 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001931 ITry= 2 IFail=0 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60995 0.00035 0.00000 0.00161 0.00140 2.61134 R2 2.67231 0.00117 0.00000 -0.00083 -0.00089 2.67142 R3 2.05348 0.00002 0.00000 -0.00014 -0.00012 2.05335 R4 4.06291 0.01065 0.00000 0.00000 0.00000 4.06291 R5 4.02927 0.00378 0.00000 0.00887 0.00864 4.03791 R6 2.06384 -0.00006 0.00000 -0.00031 -0.00028 2.06356 R7 2.85743 -0.00013 0.00000 -0.00304 -0.00270 2.85473 R8 2.61443 0.00226 0.00000 0.00364 0.00319 2.61762 R9 3.93249 0.00768 0.00000 0.00000 0.00000 3.93249 R10 4.31466 0.00355 0.00000 0.03666 0.03325 4.34791 R11 2.06069 0.00011 0.00000 0.00056 0.00051 2.06120 R12 2.85717 0.00135 0.00000 0.00071 0.00073 2.85790 R13 2.05077 0.00002 0.00000 0.00009 0.00008 2.05085 R14 2.05870 0.00061 0.00000 -0.00184 -0.00153 2.05717 R15 2.61298 0.00080 0.00000 0.00445 0.00387 2.61685 R16 2.88437 -0.00027 0.00000 0.00162 0.00143 2.88580 R17 4.81698 0.00170 0.00000 0.18460 0.16586 4.98284 R18 2.05312 -0.00111 0.00000 -0.00181 -0.00142 2.05170 R19 2.64581 0.00103 0.00000 0.00444 0.00389 2.64970 R20 2.08635 0.00005 0.00000 0.00180 0.00162 2.08797 R21 2.10296 -0.00005 0.00000 -0.00209 -0.00188 2.10108 R22 2.91105 0.00062 0.00000 0.00146 0.00139 2.91244 R23 2.09533 0.00049 0.00000 -0.00205 -0.00182 2.09351 R24 2.09574 -0.00012 0.00000 0.00164 0.00148 2.09722 R25 2.07746 -0.00007 0.00000 -0.00017 -0.00016 2.07730 R26 2.68553 0.00010 0.00000 0.00157 0.00159 2.68712 R27 2.73833 -0.00039 0.00000 -0.00230 -0.00193 2.73640 R28 2.07737 -0.00016 0.00000 -0.00084 -0.00075 2.07661 A1 2.06506 0.00006 0.00000 -0.00342 -0.00331 2.06175 A2 2.11082 0.00001 0.00000 0.00168 0.00164 2.11247 A3 2.09019 -0.00006 0.00000 0.00187 0.00176 2.09195 A4 1.72283 0.00030 0.00000 -0.00956 -0.00858 1.71425 A5 1.98597 -0.00016 0.00000 -0.03156 -0.02857 1.95740 A6 2.07909 0.00024 0.00000 0.00453 0.00388 2.08297 A7 2.14051 -0.00043 0.00000 -0.00658 -0.00570 2.13481 A8 1.76797 -0.00025 0.00000 -0.00593 -0.00518 1.76279 A9 1.55507 -0.00014 0.00000 0.02745 0.02453 1.57960 A10 1.25381 0.00055 0.00000 -0.00571 -0.00444 1.24937 A11 1.75152 -0.00013 0.00000 0.04878 0.04358 1.79510 A12 1.99974 0.00020 0.00000 -0.00246 -0.00226 1.99748 A13 1.69592 0.00057 0.00000 0.01824 0.01650 1.71242 A14 2.18571 -0.00018 0.00000 0.01806 0.01559 2.20130 A15 2.10398 0.00038 0.00000 -0.00575 -0.00537 2.09861 A16 2.07175 -0.00104 0.00000 0.00603 0.00558 2.07733 A17 1.71087 -0.00055 0.00000 0.00523 0.00488 1.71574 A18 1.70338 0.00023 0.00000 -0.02605 -0.02381 1.67957 A19 1.39135 -0.00002 0.00000 0.02793 0.02532 1.41667 A20 1.50452 0.00075 0.00000 -0.04763 -0.04266 1.46186 A21 2.01739 0.00054 0.00000 0.00040 0.00047 2.01786 A22 2.04493 0.00040 0.00000 0.00484 0.00411 2.04904 A23 2.09729 -0.00013 0.00000 -0.00003 0.00006 2.09736 A24 2.12302 -0.00027 0.00000 -0.00314 -0.00273 2.12029 A25 1.83767 -0.00060 0.00000 0.00155 0.00078 1.83846 A26 1.83960 0.00069 0.00000 0.01495 0.01379 1.85339 A27 3.13546 -0.00343 0.00000 0.00621 0.00529 3.14075 A28 1.38964 0.00102 0.00000 0.00003 0.00015 1.38979 A29 1.75374 -0.00003 0.00000 -0.00186 -0.00170 1.75205 A30 0.94622 -0.00056 0.00000 -0.03134 -0.02837 0.91785 A31 1.24900 0.00179 0.00000 -0.00994 -0.00926 1.23974 A32 1.93888 -0.00021 0.00000 -0.00109 -0.00170 1.93718 A33 1.77597 0.00132 0.00000 -0.00323 -0.00244 1.77354 A34 2.22713 0.00087 0.00000 -0.00423 -0.00350 2.22363 A35 2.00895 -0.00077 0.00000 -0.00502 -0.00461 2.00434 A36 1.89061 0.00026 0.00000 0.00044 0.00017 1.89079 A37 1.95070 -0.00004 0.00000 -0.00583 -0.00504 1.94566 A38 1.86706 0.00019 0.00000 0.00775 0.00704 1.87409 A39 1.95965 -0.00014 0.00000 0.00091 0.00031 1.95996 A40 1.84354 -0.00005 0.00000 -0.00271 -0.00250 1.84104 A41 1.93393 0.00029 0.00000 -0.00431 -0.00387 1.93006 A42 1.90343 -0.00026 0.00000 0.00476 0.00455 1.90798 A43 1.94720 0.00104 0.00000 0.00991 0.00814 1.95533 A44 1.92774 -0.00018 0.00000 -0.00199 -0.00203 1.92572 A45 1.90525 -0.00076 0.00000 -0.00928 -0.00775 1.89750 A46 1.93052 -0.00044 0.00000 0.00340 0.00370 1.93422 A47 1.91584 0.00006 0.00000 -0.00640 -0.00557 1.91027 A48 1.83381 0.00022 0.00000 0.00361 0.00285 1.83666 A49 1.61763 0.00057 0.00000 -0.03180 -0.02907 1.58856 A50 1.92224 -0.00018 0.00000 -0.00182 -0.00173 1.92051 A51 1.89773 -0.00010 0.00000 0.00458 0.00402 1.90175 A52 2.01922 0.00003 0.00000 0.00067 0.00060 2.01982 A53 1.82390 -0.00039 0.00000 -0.00362 -0.00322 1.82068 A54 1.90763 0.00019 0.00000 -0.00004 0.00004 1.90766 A55 1.88255 0.00041 0.00000 -0.00015 -0.00005 1.88250 A56 1.94425 0.00065 0.00000 0.00200 0.00153 1.94578 A57 1.87539 0.00058 0.00000 0.00066 0.00014 1.87553 D1 -1.08856 -0.00002 0.00000 -0.01324 -0.01180 -1.10036 D2 -1.55097 0.00067 0.00000 -0.02256 -0.01975 -1.57072 D3 -2.97690 0.00001 0.00000 -0.00162 -0.00146 -2.97835 D4 0.56157 -0.00008 0.00000 0.01224 0.01094 0.57250 D5 1.85481 -0.00001 0.00000 -0.01230 -0.01105 1.84375 D6 1.39239 0.00068 0.00000 -0.02163 -0.01900 1.37340 D7 -0.03353 0.00002 0.00000 -0.00068 -0.00071 -0.03424 D8 -2.77825 -0.00007 0.00000 0.01318 0.01168 -2.76657 D9 -0.05669 0.00036 0.00000 0.01247 0.01134 -0.04535 D10 2.88587 0.00037 0.00000 0.02126 0.01908 2.90495 D11 -3.00247 0.00034 0.00000 0.01156 0.01060 -2.99187 D12 -0.05991 0.00035 0.00000 0.02035 0.01834 -0.04156 D13 0.97825 0.00001 0.00000 0.05131 0.04633 1.02459 D14 -0.86692 0.00001 0.00000 0.04738 0.04288 -0.82403 D15 3.11084 0.00029 0.00000 0.05113 0.04610 -3.12625 D16 1.26567 0.00029 0.00000 0.04720 0.04265 1.30832 D17 -1.16696 0.00045 0.00000 0.05402 0.04862 -1.11834 D18 -3.01213 0.00045 0.00000 0.05009 0.04517 -2.96696 D19 2.45604 -0.00022 0.00000 0.03732 0.03299 2.48903 D20 -1.82823 0.00025 0.00000 0.04544 0.04067 -1.78756 D21 0.13780 0.00053 0.00000 0.02889 0.02599 0.16379 D22 -0.34139 -0.00029 0.00000 -0.05130 -0.04638 -0.38777 D23 -2.49620 -0.00033 0.00000 -0.06126 -0.05549 -2.55169 D24 1.77905 -0.00006 0.00000 -0.05918 -0.05337 1.72567 D25 1.40003 -0.00006 0.00000 -0.04554 -0.04136 1.35867 D26 -0.75477 -0.00010 0.00000 -0.05550 -0.05048 -0.80525 D27 -2.76271 0.00017 0.00000 -0.05342 -0.04836 -2.81108 D28 1.87788 -0.00095 0.00000 -0.05378 -0.04895 1.82893 D29 -0.27692 -0.00099 0.00000 -0.06374 -0.05806 -0.33498 D30 -2.28486 -0.00072 0.00000 -0.06166 -0.05595 -2.34081 D31 -3.10257 -0.00039 0.00000 -0.03953 -0.03587 -3.13845 D32 1.02581 -0.00043 0.00000 -0.04950 -0.04499 0.98082 D33 -0.98213 -0.00016 0.00000 -0.04741 -0.04287 -1.02500 D34 1.16379 0.00022 0.00000 -0.01792 -0.01645 1.14735 D35 -1.77564 0.00020 0.00000 -0.02725 -0.02465 -1.80029 D36 1.23988 -0.00011 0.00000 -0.04944 -0.04476 1.19512 D37 -1.69956 -0.00014 0.00000 -0.05876 -0.05296 -1.75252 D38 2.97452 0.00003 0.00000 -0.00161 -0.00162 2.97290 D39 0.03508 0.00001 0.00000 -0.01093 -0.00982 0.02526 D40 -0.62961 -0.00012 0.00000 0.00021 0.00019 -0.62942 D41 2.71415 -0.00014 0.00000 -0.00911 -0.00801 2.70613 D42 -1.02039 0.00063 0.00000 0.05914 0.05314 -0.96725 D43 1.12647 0.00039 0.00000 0.05074 0.04543 1.17190 D44 3.12739 0.00022 0.00000 0.05936 0.05331 -3.10248 D45 -1.00893 -0.00001 0.00000 0.05096 0.04560 -0.96333 D46 1.07991 -0.00027 0.00000 0.06371 0.05713 1.13704 D47 -3.05641 -0.00050 0.00000 0.05531 0.04941 -3.00700 D48 2.98437 -0.00014 0.00000 -0.05246 -0.04732 2.93705 D49 -1.28889 -0.00012 0.00000 -0.05423 -0.04887 -1.33776 D50 0.79860 -0.00039 0.00000 -0.04285 -0.03850 0.76010 D51 1.19528 -0.00067 0.00000 -0.05995 -0.05389 1.14139 D52 -3.07798 -0.00065 0.00000 -0.06173 -0.05544 -3.13343 D53 -0.99049 -0.00092 0.00000 -0.05035 -0.04508 -1.03557 D54 0.74124 -0.00005 0.00000 -0.04530 -0.04062 0.70062 D55 2.75117 -0.00002 0.00000 -0.04708 -0.04217 2.70900 D56 -1.44453 -0.00029 0.00000 -0.03570 -0.03180 -1.47633 D57 -0.59736 -0.00031 0.00000 -0.05242 -0.04720 -0.64456 D58 1.41256 -0.00028 0.00000 -0.05420 -0.04875 1.36381 D59 -2.78313 -0.00055 0.00000 -0.04282 -0.03838 -2.82151 D60 -1.02676 0.00064 0.00000 0.01400 0.01262 -1.01414 D61 -2.89403 0.00038 0.00000 0.01676 0.01502 -2.87902 D62 0.01303 0.00004 0.00000 -0.05882 -0.05296 -0.03994 D63 1.79331 -0.00169 0.00000 -0.03447 -0.03129 1.76202 D64 -1.99325 -0.00101 0.00000 -0.05070 -0.04575 -2.03899 D65 0.05454 0.00094 0.00000 -0.04125 -0.03701 0.01753 D66 1.83483 -0.00079 0.00000 -0.01691 -0.01534 1.81949 D67 -1.95173 -0.00011 0.00000 -0.03314 -0.02980 -1.98152 D68 1.92074 0.00060 0.00000 -0.04292 -0.03847 1.88227 D69 -2.58216 -0.00113 0.00000 -0.01857 -0.01680 -2.59896 D70 -0.08553 -0.00045 0.00000 -0.03480 -0.03126 -0.11679 D71 1.87056 0.00024 0.00000 0.01655 0.01449 1.88505 D72 3.09998 -0.00264 0.00000 0.01721 0.01536 3.11534 D73 -0.03565 0.00070 0.00000 0.01117 0.01021 -0.02544 D74 -0.18553 -0.00068 0.00000 -0.03713 -0.03301 -0.21855 D75 1.31489 0.00282 0.00000 -0.02591 -0.02267 1.29222 D76 -1.92432 -0.00007 0.00000 0.05277 0.04793 -1.87639 D77 0.17399 0.00015 0.00000 0.04673 0.04192 0.21591 D78 2.79001 0.00102 0.00000 0.03224 0.02916 2.81918 D79 -0.29854 0.00004 0.00000 0.06036 0.05457 -0.24397 D80 1.85469 0.00023 0.00000 0.06729 0.06049 1.91518 D81 -2.41283 0.00028 0.00000 0.06988 0.06280 -2.35003 D82 -2.49347 -0.00002 0.00000 0.07073 0.06397 -2.42950 D83 -0.34024 0.00016 0.00000 0.07767 0.06989 -0.27034 D84 1.67543 0.00022 0.00000 0.08025 0.07220 1.74763 D85 1.76760 0.00003 0.00000 0.07366 0.06653 1.83413 D86 -2.36235 0.00021 0.00000 0.08059 0.07245 -2.28990 D87 -0.34668 0.00027 0.00000 0.08318 0.07476 -0.27193 D88 0.22716 0.00095 0.00000 0.04108 0.03563 0.26279 D89 -1.93728 0.00006 0.00000 0.02742 0.02402 -1.91326 D90 2.27958 0.00009 0.00000 0.03119 0.02710 2.30667 D91 -1.90272 -0.00021 0.00000 0.01184 0.01059 -1.89213 D92 0.13276 -0.00062 0.00000 0.01436 0.01272 0.14548 D93 2.14391 -0.00026 0.00000 0.01234 0.01105 2.15495 D94 1.87420 -0.00016 0.00000 -0.03643 -0.03274 1.84146 D95 -0.17817 0.00030 0.00000 -0.03460 -0.03096 -0.20913 D96 -2.20681 0.00008 0.00000 -0.03273 -0.02942 -2.23623 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.144652 0.001800 NO RMS Displacement 0.031942 0.001200 NO Predicted change in Energy=-7.242188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699683 0.779377 1.393445 2 6 0 -1.126993 1.332335 0.201309 3 6 0 -0.876997 -1.356168 0.331586 4 6 0 -0.539708 -0.623719 1.457859 5 1 0 -0.319093 1.404695 2.196440 6 1 0 -0.004322 -1.074105 2.287501 7 6 0 0.544711 0.755804 -1.021605 8 1 0 0.504510 1.842049 -1.080941 9 6 0 0.594965 -0.625959 -0.945371 10 1 0 0.238149 -1.340457 -1.680863 11 1 0 -0.626998 -2.416106 0.270399 12 1 0 -1.110730 2.417261 0.078393 13 6 0 -2.055613 -0.912990 -0.506037 14 1 0 -2.089084 -1.447769 -1.472320 15 1 0 -2.979224 -1.216586 0.033383 16 6 0 -2.073650 0.611789 -0.729681 17 1 0 -1.838602 0.857987 -1.783932 18 1 0 -3.100590 0.997751 -0.562091 19 6 0 2.455004 -0.037446 0.269200 20 1 0 2.323975 -0.105442 1.358502 21 8 0 1.798004 1.120978 -0.229183 22 8 0 1.759230 -1.141545 -0.358246 23 1 0 3.494247 -0.047481 -0.087796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381863 0.000000 3 C 2.391555 2.703242 0.000000 4 C 1.413654 2.397909 1.385185 0.000000 5 H 1.086588 2.153715 3.378062 2.169939 0.000000 6 H 2.172155 3.376913 2.160261 1.085261 2.500364 7 C 2.716899 2.150000 2.883193 3.037563 3.394559 8 H 2.949905 2.136768 3.759306 3.689974 3.407466 9 C 3.020124 2.848672 2.080984 2.657631 3.850979 10 H 3.850272 3.542598 2.300814 3.312152 4.783289 11 H 3.387864 3.782271 1.090739 2.151820 4.289867 12 H 2.140325 1.091988 3.789130 3.387706 2.477520 13 C 2.882825 2.530643 1.512334 2.497705 3.961129 14 H 3.886287 3.384617 2.175230 3.415491 4.972849 15 H 3.321136 3.155306 2.127855 2.886496 4.315811 16 C 2.534470 1.510658 2.535966 2.943601 3.502764 17 H 3.376247 2.161614 3.209764 3.793651 4.295481 18 H 3.104217 2.142384 3.359160 3.642455 3.938505 19 C 3.447199 3.835572 3.584013 3.274894 3.672825 20 H 3.150656 3.913500 3.586794 2.911900 3.157287 21 O 2.998009 2.964052 3.688677 3.369715 3.232065 22 O 3.578354 3.842326 2.733427 2.975147 4.162834 23 H 4.524028 4.831495 4.582174 4.358199 4.676336 6 7 8 9 10 6 H 0.000000 7 C 3.821019 0.000000 8 H 4.484335 1.088607 0.000000 9 C 3.318350 1.384777 2.473384 0.000000 10 H 3.984677 2.218763 3.249492 1.085712 0.000000 11 H 2.501478 3.619833 4.608504 2.485139 2.390172 12 H 4.277141 2.590544 2.069764 3.635750 4.362900 13 C 3.469526 3.132470 3.804600 2.702030 2.612334 14 H 4.315335 3.463489 4.207471 2.856075 2.339021 15 H 3.735157 4.173900 4.767952 3.752549 3.647666 16 C 4.028368 2.638517 2.878164 2.949584 3.171817 17 H 4.865607 2.504348 2.636806 2.971115 3.025999 18 H 4.690377 3.682106 3.738822 4.054684 4.226824 19 C 3.346115 2.438164 3.026518 2.298103 3.227232 20 H 2.687436 3.093936 3.613040 2.927157 3.887630 21 O 3.794795 1.527098 1.708380 2.238754 3.255638 22 O 3.180352 2.348412 3.316390 1.402162 2.025480 23 H 4.351549 3.196410 3.673580 3.078297 3.848613 11 12 13 14 15 11 H 0.000000 12 H 4.861306 0.000000 13 C 2.214306 3.510688 0.000000 14 H 2.472336 4.277890 1.104904 0.000000 15 H 2.651036 4.086336 1.111846 1.764351 0.000000 16 C 3.501587 2.199983 1.541199 2.189413 2.178368 17 H 4.050672 2.535623 2.194646 2.340161 2.984545 18 H 4.297222 2.526810 2.178543 2.798612 2.296215 19 C 3.893168 4.333181 4.659746 5.066621 5.565682 20 H 3.902739 4.449709 4.827984 5.412069 5.578037 21 O 4.317543 3.199326 4.366238 4.822168 5.324946 22 O 2.777370 4.592649 3.824540 4.018017 4.755202 23 H 4.766901 5.225743 5.632494 5.920415 6.579310 16 17 18 19 20 16 C 0.000000 17 H 1.107838 0.000000 18 H 1.109801 1.762114 0.000000 19 C 4.682731 4.842747 5.712031 0.000000 20 H 4.920775 5.303785 5.859318 1.099260 0.000000 21 O 3.936937 3.963749 4.911439 1.421964 2.074005 22 O 4.231207 4.356042 5.313755 1.448042 2.083188 23 H 5.643415 5.668865 6.693978 1.098896 1.861364 21 22 23 21 O 0.000000 22 O 2.266533 0.000000 23 H 2.064589 2.068914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702622 0.820390 1.405339 2 6 0 -1.121796 1.353524 0.201343 3 6 0 -0.891162 -1.333688 0.383606 4 6 0 -0.552740 -0.582305 1.496993 5 1 0 -0.320504 1.458211 2.197704 6 1 0 -0.023485 -1.020537 2.337013 7 6 0 0.550152 0.742210 -1.004222 8 1 0 0.517797 1.827383 -1.084337 9 6 0 0.590424 -0.638169 -0.901560 10 1 0 0.231213 -1.364032 -1.624652 11 1 0 -0.648401 -2.396311 0.343494 12 1 0 -1.097472 2.435776 0.057892 13 6 0 -2.063650 -0.898338 -0.466628 14 1 0 -2.097443 -1.451161 -1.422692 15 1 0 -2.991283 -1.185181 0.075054 16 6 0 -2.070176 0.621998 -0.719272 17 1 0 -1.829658 0.846450 -1.777137 18 1 0 -3.094968 1.018215 -0.562834 19 6 0 2.450224 -0.039608 0.308459 20 1 0 2.314849 -0.085951 1.398367 21 8 0 1.803156 1.113667 -0.214267 22 8 0 1.748943 -1.150578 -0.300454 23 1 0 3.490634 -0.063665 -0.044446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722650 1.0701062 0.9876113 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1330260958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 0.026905 0.000706 -0.005939 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.373351745909E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0010 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 -0.000287272 -0.000424693 0.000119627 2 6 -0.011764508 0.004617157 0.007980059 3 6 -0.005665871 -0.003114059 0.005225484 4 6 -0.000064316 0.000900483 0.000514873 5 1 0.000017068 -0.000015265 -0.000033023 6 1 -0.000156547 -0.000028778 0.000070759 7 6 0.067845225 0.002944808 0.055686493 8 1 -0.029760532 -0.002534419 -0.035451104 9 6 -0.018009019 -0.000836541 -0.032828150 10 1 0.000172256 -0.000188828 -0.000604241 11 1 0.000096577 -0.000004883 0.000002258 12 1 0.000174104 -0.000086370 -0.000348373 13 6 -0.000406450 0.000066715 -0.000991820 14 1 0.000155210 0.000112276 -0.000103801 15 1 -0.000003320 -0.000102987 -0.000121497 16 6 -0.000288888 -0.000433343 0.001322301 17 1 -0.001331770 -0.000489433 -0.000467192 18 1 0.000199742 0.000091339 0.000543676 19 6 -0.000017705 -0.000158495 -0.000152522 20 1 -0.000010322 0.000025661 -0.000027124 21 8 -0.000872058 -0.000674090 -0.000309967 22 8 0.000043235 0.000338568 -0.000002239 23 1 -0.000064838 -0.000004824 -0.000024475 ------------------------------------------------------------------- Cartesian Forces: Max 0.067845225 RMS 0.012946958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009641548 RMS 0.001083926 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01522 0.00265 0.00390 0.00676 0.00936 Eigenvalues --- 0.01194 0.01381 0.01484 0.01609 0.01895 Eigenvalues --- 0.01956 0.02169 0.02320 0.02506 0.02714 Eigenvalues --- 0.02950 0.03311 0.03801 0.04077 0.04459 Eigenvalues --- 0.04818 0.05105 0.05341 0.05570 0.05732 Eigenvalues --- 0.06356 0.06674 0.06913 0.07276 0.07567 Eigenvalues --- 0.08546 0.08896 0.09962 0.10115 0.10448 Eigenvalues --- 0.10754 0.12795 0.19332 0.20846 0.22126 Eigenvalues --- 0.22647 0.23137 0.24012 0.24800 0.25118 Eigenvalues --- 0.25160 0.26287 0.26658 0.26882 0.27620 Eigenvalues --- 0.28115 0.29301 0.31124 0.32420 0.32790 Eigenvalues --- 0.34933 0.35915 0.42651 0.54843 0.55558 Eigenvalues --- 0.616741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D60 D65 D66 R5 1 0.43940 -0.40453 0.40265 0.34886 0.33918 A27 D72 D75 A25 A31 1 0.25370 0.19691 -0.14299 0.08258 -0.08057 RFO step: Lambda0=5.142360033D-07 Lambda=-4.47226565D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.27D+00 SP=-3.74D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-4.28D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-4.82D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-5.35D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-5.89D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-6.42D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-6.95D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-6.31D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00044246 RMS(Int)= 0.00450159 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00450026 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00449893 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00449760 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00449627 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00449494 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00449362 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00449229 Iteration 9 RMS(Cart)= 0.00000117 RMS(Int)= 0.00449097 Iteration 10 RMS(Cart)= 0.00000117 RMS(Int)= 0.00448964 Iteration 11 RMS(Cart)= 0.00000117 RMS(Int)= 0.00448832 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00448700 Iteration 13 RMS(Cart)= 0.00000117 RMS(Int)= 0.00448568 Iteration 14 RMS(Cart)= 0.00000117 RMS(Int)= 0.00448436 Iteration 15 RMS(Cart)= 0.00000117 RMS(Int)= 0.00448304 Iteration 16 RMS(Cart)= 0.00000117 RMS(Int)= 0.00448172 Iteration 17 RMS(Cart)= 0.00000117 RMS(Int)= 0.00448040 Iteration 18 RMS(Cart)= 0.00000116 RMS(Int)= 0.00447909 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.00447777 Iteration 20 RMS(Cart)= 0.00000116 RMS(Int)= 0.00447646 Iteration 21 RMS(Cart)= 0.00000116 RMS(Int)= 0.00447514 Iteration 22 RMS(Cart)= 0.00000116 RMS(Int)= 0.00447383 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00447252 Iteration 24 RMS(Cart)= 0.00000116 RMS(Int)= 0.00447121 Iteration 25 RMS(Cart)= 0.00000116 RMS(Int)= 0.00446990 Iteration 26 RMS(Cart)= 0.00000116 RMS(Int)= 0.00446859 Iteration 27 RMS(Cart)= 0.00000116 RMS(Int)= 0.00446728 Iteration 28 RMS(Cart)= 0.00000116 RMS(Int)= 0.00446597 Iteration 29 RMS(Cart)= 0.00000116 RMS(Int)= 0.00446466 Iteration 30 RMS(Cart)= 0.00000116 RMS(Int)= 0.00446336 Iteration 31 RMS(Cart)= 0.00000115 RMS(Int)= 0.00446205 Iteration 32 RMS(Cart)= 0.00000115 RMS(Int)= 0.00446075 Iteration 33 RMS(Cart)= 0.00000115 RMS(Int)= 0.00445945 Iteration 34 RMS(Cart)= 0.00000115 RMS(Int)= 0.00445814 Iteration 35 RMS(Cart)= 0.00000115 RMS(Int)= 0.00445684 Iteration 36 RMS(Cart)= 0.00000115 RMS(Int)= 0.00445554 Iteration 37 RMS(Cart)= 0.00000115 RMS(Int)= 0.00445424 Iteration 38 RMS(Cart)= 0.00000115 RMS(Int)= 0.00445294 Iteration 39 RMS(Cart)= 0.00000115 RMS(Int)= 0.00445164 Iteration 40 RMS(Cart)= 0.00000115 RMS(Int)= 0.00445035 Iteration 41 RMS(Cart)= 0.00000115 RMS(Int)= 0.00444905 Iteration 42 RMS(Cart)= 0.00000115 RMS(Int)= 0.00444776 Iteration 43 RMS(Cart)= 0.00000115 RMS(Int)= 0.00444646 Iteration 44 RMS(Cart)= 0.00000114 RMS(Int)= 0.00444517 Iteration 45 RMS(Cart)= 0.00000114 RMS(Int)= 0.00444387 Iteration 46 RMS(Cart)= 0.00000114 RMS(Int)= 0.00444258 Iteration 47 RMS(Cart)= 0.00000114 RMS(Int)= 0.00444129 Iteration 48 RMS(Cart)= 0.00000114 RMS(Int)= 0.00444000 Iteration 49 RMS(Cart)= 0.00000114 RMS(Int)= 0.00443871 Iteration 50 RMS(Cart)= 0.00000114 RMS(Int)= 0.00443742 Iteration 51 RMS(Cart)= 0.00000114 RMS(Int)= 0.00443614 Iteration 52 RMS(Cart)= 0.00000114 RMS(Int)= 0.00443485 Iteration 53 RMS(Cart)= 0.00000114 RMS(Int)= 0.00443356 Iteration 54 RMS(Cart)= 0.00000114 RMS(Int)= 0.00443228 Iteration 55 RMS(Cart)= 0.00000114 RMS(Int)= 0.00443099 Iteration 56 RMS(Cart)= 0.00000114 RMS(Int)= 0.00442971 Iteration 57 RMS(Cart)= 0.00000113 RMS(Int)= 0.00442843 Iteration 58 RMS(Cart)= 0.00000113 RMS(Int)= 0.00442715 Iteration 59 RMS(Cart)= 0.00000113 RMS(Int)= 0.00442587 Iteration 60 RMS(Cart)= 0.00000113 RMS(Int)= 0.00442459 Iteration 61 RMS(Cart)= 0.00000113 RMS(Int)= 0.00442331 Iteration 62 RMS(Cart)= 0.00000113 RMS(Int)= 0.00442203 Iteration 63 RMS(Cart)= 0.00000113 RMS(Int)= 0.00442075 Iteration 64 RMS(Cart)= 0.00000113 RMS(Int)= 0.00441948 Iteration 65 RMS(Cart)= 0.00000113 RMS(Int)= 0.00441820 Iteration 66 RMS(Cart)= 0.00000113 RMS(Int)= 0.00441693 Iteration 67 RMS(Cart)= 0.00000113 RMS(Int)= 0.00441565 Iteration 68 RMS(Cart)= 0.00000113 RMS(Int)= 0.00441438 Iteration 69 RMS(Cart)= 0.00000113 RMS(Int)= 0.00441311 Iteration 70 RMS(Cart)= 0.00000112 RMS(Int)= 0.00441183 Iteration 71 RMS(Cart)= 0.00000112 RMS(Int)= 0.00441056 Iteration 72 RMS(Cart)= 0.00000112 RMS(Int)= 0.00440929 Iteration 73 RMS(Cart)= 0.00000112 RMS(Int)= 0.00440803 Iteration 74 RMS(Cart)= 0.00000112 RMS(Int)= 0.00440676 Iteration 75 RMS(Cart)= 0.00000112 RMS(Int)= 0.00440549 Iteration 76 RMS(Cart)= 0.00000112 RMS(Int)= 0.00440422 Iteration 77 RMS(Cart)= 0.00000112 RMS(Int)= 0.00440296 Iteration 78 RMS(Cart)= 0.00000112 RMS(Int)= 0.00440169 Iteration 79 RMS(Cart)= 0.00000112 RMS(Int)= 0.00440043 Iteration 80 RMS(Cart)= 0.00000112 RMS(Int)= 0.00439917 Iteration 81 RMS(Cart)= 0.00000112 RMS(Int)= 0.00439791 Iteration 82 RMS(Cart)= 0.00000112 RMS(Int)= 0.00439664 Iteration 83 RMS(Cart)= 0.00000111 RMS(Int)= 0.00439538 Iteration 84 RMS(Cart)= 0.00000111 RMS(Int)= 0.00439412 Iteration 85 RMS(Cart)= 0.00000111 RMS(Int)= 0.00439286 Iteration 86 RMS(Cart)= 0.00000111 RMS(Int)= 0.00439161 Iteration 87 RMS(Cart)= 0.00000111 RMS(Int)= 0.00439035 Iteration 88 RMS(Cart)= 0.00000111 RMS(Int)= 0.00438909 Iteration 89 RMS(Cart)= 0.00000111 RMS(Int)= 0.00438784 Iteration 90 RMS(Cart)= 0.00000111 RMS(Int)= 0.00438658 Iteration 91 RMS(Cart)= 0.00000111 RMS(Int)= 0.00438533 Iteration 92 RMS(Cart)= 0.00000111 RMS(Int)= 0.00438408 Iteration 93 RMS(Cart)= 0.00000111 RMS(Int)= 0.00438282 Iteration 94 RMS(Cart)= 0.00000111 RMS(Int)= 0.00438157 Iteration 95 RMS(Cart)= 0.00000111 RMS(Int)= 0.00438032 Iteration 96 RMS(Cart)= 0.00000111 RMS(Int)= 0.00437907 Iteration 97 RMS(Cart)= 0.00000110 RMS(Int)= 0.00437782 Iteration 98 RMS(Cart)= 0.00000110 RMS(Int)= 0.00437658 Iteration 99 RMS(Cart)= 0.00000110 RMS(Int)= 0.00437533 Iteration100 RMS(Cart)= 0.00000110 RMS(Int)= 0.00437408 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 3.00D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00220940 RMS(Int)= 0.00002975 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000016 ITry=10 IFail=0 DXMaxC= 1.20D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00012 0.00000 0.00290 0.00029 2.61163 R2 2.67142 0.00036 0.00000 -0.00398 -0.00040 2.67102 R3 2.05335 -0.00003 0.00000 -0.00003 0.00000 2.05335 R4 4.06291 0.00964 0.00000 0.00000 0.00000 4.06291 R5 4.03791 0.00346 0.00000 0.01236 0.00124 4.03914 R6 2.06356 -0.00004 0.00000 -0.00078 -0.00008 2.06348 R7 2.85473 0.00000 0.00000 -0.00099 -0.00010 2.85463 R8 2.61762 0.00125 0.00000 0.00358 0.00036 2.61798 R9 3.93249 0.00665 0.00000 0.00000 0.00000 3.93249 R10 4.34791 0.00298 0.00000 0.02988 0.00299 4.35090 R11 2.06120 0.00003 0.00000 0.00007 0.00001 2.06120 R12 2.85790 0.00085 0.00000 0.00011 0.00001 2.85791 R13 2.05085 -0.00001 0.00000 0.00016 0.00002 2.05086 R14 2.05717 0.00069 0.00000 -0.00071 -0.00007 2.05710 R15 2.61685 0.00000 0.00000 0.00424 0.00042 2.61727 R16 2.88580 -0.00099 0.00000 -0.00147 -0.00015 2.88565 R17 4.98284 0.00143 0.00000 0.15228 0.01523 4.99807 R18 2.05170 -0.00079 0.00000 0.00076 0.00008 2.05178 R19 2.64970 -0.00011 0.00000 0.00059 0.00006 2.64976 R20 2.08797 0.00003 0.00000 0.00083 0.00008 2.08805 R21 2.10108 -0.00003 0.00000 -0.00091 -0.00009 2.10099 R22 2.91244 0.00023 0.00000 0.00067 0.00007 2.91251 R23 2.09351 0.00054 0.00000 -0.00147 -0.00015 2.09336 R24 2.09722 -0.00007 0.00000 0.00110 0.00011 2.09733 R25 2.07730 -0.00003 0.00000 -0.00005 0.00000 2.07730 R26 2.68712 -0.00014 0.00000 0.00067 0.00007 2.68719 R27 2.73640 -0.00041 0.00000 -0.00100 -0.00010 2.73630 R28 2.07661 -0.00005 0.00000 -0.00034 -0.00003 2.07658 A1 2.06175 0.00004 0.00000 -0.00176 -0.00018 2.06157 A2 2.11247 0.00005 0.00000 0.00017 0.00002 2.11249 A3 2.09195 -0.00009 0.00000 0.00146 0.00015 2.09209 A4 1.71425 0.00023 0.00000 -0.00349 -0.00035 1.71390 A5 1.95740 -0.00002 0.00000 -0.01484 -0.00148 1.95592 A6 2.08297 0.00030 0.00000 0.00437 0.00044 2.08340 A7 2.13481 -0.00040 0.00000 -0.00970 -0.00097 2.13384 A8 1.76279 -0.00022 0.00000 -0.00997 -0.00100 1.76179 A9 1.57960 -0.00019 0.00000 0.02539 0.00254 1.58214 A10 1.24937 0.00047 0.00000 -0.00882 -0.00088 1.24849 A11 1.79510 -0.00030 0.00000 0.03632 0.00363 1.79873 A12 1.99748 0.00014 0.00000 0.00056 0.00006 1.99753 A13 1.71242 0.00044 0.00000 0.01106 0.00111 1.71353 A14 2.20130 -0.00016 0.00000 0.00932 0.00093 2.20223 A15 2.09861 0.00035 0.00000 -0.00221 -0.00022 2.09839 A16 2.07733 -0.00082 0.00000 0.00096 0.00010 2.07743 A17 1.71574 -0.00056 0.00000 -0.00096 -0.00010 1.71565 A18 1.67957 0.00038 0.00000 -0.00972 -0.00097 1.67860 A19 1.41667 -0.00022 0.00000 0.01134 0.00113 1.41780 A20 1.46186 0.00083 0.00000 -0.01975 -0.00197 1.45989 A21 2.01786 0.00035 0.00000 0.00086 0.00009 2.01795 A22 2.04904 0.00046 0.00000 0.00223 0.00022 2.04926 A23 2.09736 -0.00017 0.00000 0.00082 0.00008 2.09744 A24 2.12029 -0.00029 0.00000 -0.00237 -0.00024 2.12005 A25 1.83846 -0.00060 0.00000 -0.00175 -0.00018 1.83828 A26 1.85339 0.00028 0.00000 0.00541 0.00054 1.85393 A27 3.14075 -0.00317 0.00000 0.00454 0.00045 3.14121 A28 1.38979 0.00081 0.00000 0.00014 0.00001 1.38980 A29 1.75205 0.00011 0.00000 -0.00145 -0.00015 1.75190 A30 0.91785 -0.00035 0.00000 -0.02399 -0.00240 0.91545 A31 1.23974 0.00175 0.00000 -0.00300 -0.00030 1.23943 A32 1.93718 -0.00015 0.00000 -0.00030 -0.00003 1.93715 A33 1.77354 0.00086 0.00000 -0.00464 -0.00046 1.77308 A34 2.22363 0.00072 0.00000 -0.00403 -0.00040 2.22323 A35 2.00434 -0.00020 0.00000 -0.00225 -0.00023 2.00412 A36 1.89079 -0.00006 0.00000 -0.00037 -0.00004 1.89075 A37 1.94566 0.00002 0.00000 -0.00202 -0.00020 1.94546 A38 1.87409 0.00004 0.00000 0.00338 0.00034 1.87443 A39 1.95996 -0.00010 0.00000 -0.00037 -0.00004 1.95992 A40 1.84104 -0.00001 0.00000 -0.00144 -0.00014 1.84089 A41 1.93006 0.00025 0.00000 -0.00153 -0.00015 1.92991 A42 1.90798 -0.00022 0.00000 0.00219 0.00022 1.90820 A43 1.95533 0.00071 0.00000 0.00602 0.00060 1.95593 A44 1.92572 -0.00003 0.00000 0.00401 0.00040 1.92612 A45 1.89750 -0.00063 0.00000 -0.00772 -0.00077 1.89673 A46 1.93422 -0.00042 0.00000 -0.00254 -0.00025 1.93397 A47 1.91027 0.00016 0.00000 -0.00276 -0.00028 1.90999 A48 1.83666 0.00016 0.00000 0.00252 0.00025 1.83691 A49 1.58856 0.00042 0.00000 -0.02867 -0.00287 1.58569 A50 1.92051 -0.00020 0.00000 -0.00093 -0.00009 1.92042 A51 1.90175 -0.00026 0.00000 0.00212 0.00021 1.90196 A52 2.01982 0.00003 0.00000 0.00019 0.00002 2.01984 A53 1.82068 -0.00001 0.00000 -0.00130 -0.00013 1.82055 A54 1.90766 0.00018 0.00000 0.00028 0.00003 1.90769 A55 1.88250 0.00027 0.00000 -0.00050 -0.00005 1.88245 A56 1.94578 0.00016 0.00000 0.00117 0.00012 1.94590 A57 1.87553 0.00002 0.00000 -0.00068 -0.00007 1.87546 D1 -1.10036 0.00002 0.00000 -0.00847 -0.00085 -1.10121 D2 -1.57072 0.00068 0.00000 -0.01237 -0.00124 -1.57195 D3 -2.97835 0.00003 0.00000 0.00420 0.00042 -2.97794 D4 0.57250 -0.00014 0.00000 0.01773 0.00177 0.57428 D5 1.84375 0.00002 0.00000 -0.00909 -0.00091 1.84284 D6 1.37340 0.00068 0.00000 -0.01298 -0.00130 1.37210 D7 -0.03424 0.00003 0.00000 0.00359 0.00036 -0.03388 D8 -2.76657 -0.00014 0.00000 0.01712 0.00171 -2.76486 D9 -0.04535 0.00034 0.00000 0.00931 0.00093 -0.04442 D10 2.90495 0.00033 0.00000 0.01295 0.00130 2.90625 D11 -2.99187 0.00032 0.00000 0.01006 0.00101 -2.99086 D12 -0.04156 0.00032 0.00000 0.01371 0.00137 -0.04019 D13 1.02459 -0.00031 0.00000 0.02557 0.00256 1.02715 D14 -0.82403 -0.00030 0.00000 0.02585 0.00259 -0.82145 D15 -3.12625 0.00002 0.00000 0.02616 0.00262 -3.12363 D16 1.30832 0.00003 0.00000 0.02644 0.00264 1.31096 D17 -1.11834 0.00011 0.00000 0.03128 0.00313 -1.11521 D18 -2.96696 0.00011 0.00000 0.03156 0.00316 -2.96380 D19 2.48903 -0.00038 0.00000 0.02396 0.00239 2.49143 D20 -1.78756 0.00009 0.00000 0.02878 0.00288 -1.78468 D21 0.16379 0.00038 0.00000 0.01867 0.00187 0.16565 D22 -0.38777 -0.00014 0.00000 -0.04705 -0.00471 -0.39248 D23 -2.55169 -0.00009 0.00000 -0.05105 -0.00511 -2.55679 D24 1.72567 0.00010 0.00000 -0.05189 -0.00519 1.72048 D25 1.35867 -0.00003 0.00000 -0.03602 -0.00360 1.35506 D26 -0.80525 0.00002 0.00000 -0.04003 -0.00401 -0.80926 D27 -2.81108 0.00020 0.00000 -0.04086 -0.00409 -2.81516 D28 1.82893 -0.00076 0.00000 -0.04033 -0.00404 1.82490 D29 -0.33498 -0.00071 0.00000 -0.04433 -0.00444 -0.33942 D30 -2.34081 -0.00053 0.00000 -0.04517 -0.00452 -2.34533 D31 -3.13845 -0.00035 0.00000 -0.03511 -0.00351 3.14123 D32 0.98082 -0.00030 0.00000 -0.03911 -0.00391 0.97691 D33 -1.02500 -0.00011 0.00000 -0.03995 -0.00400 -1.02900 D34 1.14735 0.00031 0.00000 -0.01244 -0.00124 1.14610 D35 -1.80029 0.00030 0.00000 -0.01651 -0.00165 -1.80194 D36 1.19512 0.00017 0.00000 -0.02864 -0.00286 1.19225 D37 -1.75252 0.00016 0.00000 -0.03272 -0.00327 -1.75579 D38 2.97290 0.00003 0.00000 -0.00717 -0.00072 2.97218 D39 0.02526 0.00002 0.00000 -0.01124 -0.00112 0.02414 D40 -0.62942 -0.00018 0.00000 -0.00788 -0.00079 -0.63020 D41 2.70613 -0.00019 0.00000 -0.01196 -0.00120 2.70494 D42 -0.96725 0.00027 0.00000 0.03069 0.00307 -0.96418 D43 1.17190 0.00046 0.00000 0.02517 0.00252 1.17442 D44 -3.10248 -0.00006 0.00000 0.03033 0.00303 -3.09945 D45 -0.96333 0.00013 0.00000 0.02482 0.00248 -0.96085 D46 1.13704 -0.00040 0.00000 0.03178 0.00318 1.14021 D47 -3.00700 -0.00021 0.00000 0.02626 0.00262 -3.00437 D48 2.93705 0.00004 0.00000 -0.02853 -0.00285 2.93419 D49 -1.33776 0.00008 0.00000 -0.02936 -0.00294 -1.34070 D50 0.76010 -0.00023 0.00000 -0.02466 -0.00247 0.75763 D51 1.14139 -0.00049 0.00000 -0.03590 -0.00359 1.13780 D52 -3.13343 -0.00046 0.00000 -0.03674 -0.00367 -3.13710 D53 -1.03557 -0.00077 0.00000 -0.03204 -0.00320 -1.03877 D54 0.70062 -0.00004 0.00000 -0.02758 -0.00276 0.69787 D55 2.70900 -0.00001 0.00000 -0.02841 -0.00284 2.70616 D56 -1.47633 -0.00031 0.00000 -0.02371 -0.00237 -1.47870 D57 -0.64456 -0.00014 0.00000 -0.03001 -0.00300 -0.64756 D58 1.36381 -0.00011 0.00000 -0.03084 -0.00308 1.36073 D59 -2.82151 -0.00041 0.00000 -0.02614 -0.00261 -2.82413 D60 -1.01414 0.00060 0.00000 0.01783 0.00178 -1.01235 D61 -2.87902 0.00051 0.00000 0.01999 0.00200 -2.87702 D62 -0.03994 0.00037 0.00000 -0.02959 -0.00296 -0.04290 D63 1.76202 -0.00125 0.00000 -0.01011 -0.00101 1.76101 D64 -2.03899 -0.00049 0.00000 -0.02206 -0.00221 -2.04120 D65 0.01753 0.00100 0.00000 -0.02344 -0.00234 0.01519 D66 1.81949 -0.00062 0.00000 -0.00395 -0.00040 1.81909 D67 -1.98152 0.00014 0.00000 -0.01591 -0.00159 -1.98311 D68 1.88227 0.00053 0.00000 -0.02480 -0.00248 1.87979 D69 -2.59896 -0.00109 0.00000 -0.00532 -0.00053 -2.59950 D70 -0.11679 -0.00032 0.00000 -0.01727 -0.00173 -0.11852 D71 1.88505 0.00008 0.00000 0.00567 0.00057 1.88561 D72 3.11534 -0.00248 0.00000 0.01092 0.00109 3.11643 D73 -0.02544 0.00061 0.00000 0.00650 0.00065 -0.02479 D74 -0.21855 -0.00047 0.00000 -0.02321 -0.00232 -0.22086 D75 1.29222 0.00253 0.00000 -0.02072 -0.00207 1.29016 D76 -1.87639 -0.00032 0.00000 0.02677 0.00268 -1.87371 D77 0.21591 -0.00005 0.00000 0.02225 0.00222 0.21814 D78 2.81918 0.00088 0.00000 0.01127 0.00113 2.82030 D79 -0.24397 0.00001 0.00000 0.04643 0.00464 -0.23933 D80 1.91518 0.00017 0.00000 0.05415 0.00541 1.92060 D81 -2.35003 0.00022 0.00000 0.05412 0.00541 -2.34462 D82 -2.42950 -0.00014 0.00000 0.05054 0.00506 -2.42445 D83 -0.27034 0.00003 0.00000 0.05826 0.00583 -0.26452 D84 1.74763 0.00008 0.00000 0.05823 0.00582 1.75345 D85 1.83413 -0.00015 0.00000 0.05187 0.00519 1.83932 D86 -2.28990 0.00002 0.00000 0.05959 0.00596 -2.28394 D87 -0.27193 0.00007 0.00000 0.05956 0.00596 -0.26597 D88 0.26279 0.00072 0.00000 0.02449 0.00244 0.26523 D89 -1.91326 0.00013 0.00000 0.01568 0.00156 -1.91169 D90 2.30667 0.00006 0.00000 0.01880 0.00187 2.30855 D91 -1.89213 -0.00023 0.00000 0.00436 0.00044 -1.89169 D92 0.14548 -0.00063 0.00000 0.00569 0.00057 0.14605 D93 2.15495 -0.00025 0.00000 0.00458 0.00046 2.15541 D94 1.84146 0.00006 0.00000 -0.01654 -0.00165 1.83980 D95 -0.20913 0.00042 0.00000 -0.01578 -0.00158 -0.21071 D96 -2.23623 0.00010 0.00000 -0.01525 -0.00152 -2.23775 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.011961 0.001800 NO RMS Displacement 0.002212 0.001200 NO Predicted change in Energy=-4.271012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699767 0.781180 1.392733 2 6 0 -1.127100 1.333050 0.199923 3 6 0 -0.875900 -1.355228 0.332097 4 6 0 -0.539781 -0.621652 1.458219 5 1 0 -0.319217 1.407258 2.195152 6 1 0 -0.005466 -1.071562 2.288821 7 6 0 0.545873 0.756721 -1.021350 8 1 0 0.507070 1.843021 -1.079920 9 6 0 0.594836 -0.625387 -0.946483 10 1 0 0.237502 -1.338509 -1.683116 11 1 0 -0.624992 -2.415018 0.272017 12 1 0 -1.110717 2.417751 0.075413 13 6 0 -2.054370 -0.913653 -0.506588 14 1 0 -2.084958 -1.447204 -1.473697 15 1 0 -2.978195 -1.220201 0.030690 16 6 0 -2.075418 0.611389 -0.728423 17 1 0 -1.844931 0.858825 -1.783309 18 1 0 -3.102362 0.995467 -0.556207 19 6 0 2.454716 -0.039890 0.269644 20 1 0 2.322393 -0.109683 1.358674 21 8 0 1.798744 1.119728 -0.227417 22 8 0 1.759203 -1.142406 -0.360747 23 1 0 3.494345 -0.049746 -0.086175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382016 0.000000 3 C 2.391696 2.703223 0.000000 4 C 1.413443 2.397731 1.385374 0.000000 5 H 1.086586 2.153862 3.378195 2.169838 0.000000 6 H 2.172022 3.376939 2.160299 1.085270 2.500352 7 C 2.716618 2.150000 2.883329 3.037568 3.393739 8 H 2.949232 2.137423 3.759679 3.689533 3.405692 9 C 3.020986 2.848647 2.080984 2.658939 3.851885 10 H 3.851286 3.541921 2.302396 3.314519 4.784365 11 H 3.387813 3.782238 1.090743 2.151859 4.289726 12 H 2.140695 1.091947 3.788984 3.387638 2.478077 13 C 2.883544 2.531138 1.512340 2.497941 3.961917 14 H 3.885983 3.383535 2.175125 3.415441 4.972549 15 H 3.324443 3.158210 2.128080 2.888246 4.319561 16 C 2.533879 1.510606 2.535967 2.942783 3.502134 17 H 3.377080 2.161800 3.211852 3.795093 4.296130 18 H 3.101088 2.141812 3.357378 3.638655 3.935155 19 C 3.447644 3.836565 3.581482 3.273861 3.673762 20 H 3.150912 3.914484 3.582502 2.909306 3.158941 21 O 2.997008 2.964572 3.686758 3.367858 3.230677 22 O 3.580699 3.843563 2.732964 2.977440 4.165722 23 H 4.524177 4.832363 4.580204 4.357338 4.676598 6 7 8 9 10 6 H 0.000000 7 C 3.821495 0.000000 8 H 4.483960 1.088569 0.000000 9 C 3.320636 1.385001 2.473570 0.000000 10 H 3.988305 2.218788 3.249407 1.085753 0.000000 11 H 2.501237 3.619897 4.608708 2.485055 2.392763 12 H 4.277389 2.589633 2.069383 3.635090 4.361148 13 C 3.469475 3.133112 3.806433 2.700907 2.611015 14 H 4.315314 3.461672 4.207047 2.852128 2.334415 15 H 3.736090 4.175413 4.771148 3.751696 3.645798 16 C 4.027503 2.641609 2.882657 2.950834 3.172246 17 H 4.867470 2.511364 2.644864 2.975841 3.029001 18 H 4.685889 3.685509 3.744412 4.055707 4.227536 19 C 3.345731 2.438224 3.026549 2.298026 3.227340 20 H 2.685016 3.093735 3.613197 2.926458 3.887065 21 O 3.793201 1.527020 1.708314 2.238723 3.255683 22 O 3.184225 2.348457 3.316296 1.402193 2.025510 23 H 4.351251 3.196628 3.673406 3.078741 3.849436 11 12 13 14 15 11 H 0.000000 12 H 4.861095 0.000000 13 C 2.214373 3.511048 0.000000 14 H 2.472991 4.276303 1.104948 0.000000 15 H 2.650169 4.089520 1.111798 1.764251 0.000000 16 C 3.501964 2.199943 1.541235 2.189366 2.178527 17 H 4.053476 2.534594 2.194437 2.339068 2.982822 18 H 4.295897 2.527546 2.178414 2.800631 2.295441 19 C 3.889195 4.334748 4.658095 5.062451 5.564778 20 H 3.896470 4.452070 4.825104 5.407036 5.576113 21 O 4.314900 3.200240 4.365668 4.819284 5.325508 22 O 2.775665 4.593626 3.823210 4.013619 4.754179 23 H 4.763586 5.226973 5.631280 5.916648 6.578556 16 17 18 19 20 16 C 0.000000 17 H 1.107760 0.000000 18 H 1.109860 1.762266 0.000000 19 C 4.684273 4.848636 5.712715 0.000000 20 H 4.921043 5.308169 5.857995 1.099258 0.000000 21 O 3.939359 3.970546 4.913694 1.421999 2.073968 22 O 4.232647 4.361008 5.314463 1.447989 2.083293 23 H 5.645515 5.675706 6.695517 1.098878 1.861358 21 22 23 21 O 0.000000 22 O 2.266405 0.000000 23 H 2.064626 2.068819 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703577 0.825876 1.402142 2 6 0 -1.123163 1.353851 0.195842 3 6 0 -0.889088 -1.332334 0.388276 4 6 0 -0.552516 -0.576117 1.499183 5 1 0 -0.322068 1.467199 2.191969 6 1 0 -0.024008 -1.010816 2.341518 7 6 0 0.550623 0.740464 -1.006114 8 1 0 0.518757 1.825421 -1.088798 9 6 0 0.590758 -0.639926 -0.900569 10 1 0 0.231688 -1.366957 -1.622617 11 1 0 -0.644529 -2.394706 0.352551 12 1 0 -1.099615 2.435415 0.047478 13 6 0 -2.061757 -0.902211 -0.464376 14 1 0 -2.092144 -1.456808 -1.419577 15 1 0 -2.989402 -1.191163 0.076064 16 6 0 -2.072562 0.617655 -0.719902 17 1 0 -1.836728 0.840306 -1.779120 18 1 0 -3.097726 1.011711 -0.560068 19 6 0 2.449810 -0.039066 0.309316 20 1 0 2.313114 -0.083965 1.399117 21 8 0 1.802833 1.113269 -0.215686 22 8 0 1.749774 -1.150976 -0.299190 23 1 0 3.490640 -0.063134 -0.042289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721684 1.0699889 0.9875006 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1212392165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001533 0.000021 -0.000328 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.372921121083E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0010 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 -0.000276412 -0.000378125 0.000098309 2 6 -0.011646467 0.004533632 0.007927136 3 6 -0.005572356 -0.003009833 0.005128459 4 6 -0.000058958 0.000810179 0.000482353 5 1 0.000018939 -0.000014110 -0.000032166 6 1 -0.000141458 -0.000025539 0.000062084 7 6 0.067572706 0.002727741 0.055807708 8 1 -0.029766378 -0.002463467 -0.035493766 9 6 -0.018062939 -0.000736968 -0.032752038 10 1 0.000172843 -0.000184233 -0.000567250 11 1 0.000091810 -0.000000642 -0.000006626 12 1 0.000166928 -0.000085410 -0.000321745 13 6 -0.000377878 0.000058803 -0.000970471 14 1 0.000140830 0.000105914 -0.000095191 15 1 0.000003462 -0.000092086 -0.000102199 16 6 -0.000266264 -0.000417295 0.001266338 17 1 -0.001256337 -0.000464533 -0.000447711 18 1 0.000193732 0.000094967 0.000507742 19 6 -0.000021779 -0.000151959 -0.000166927 20 1 -0.000007704 0.000020483 -0.000025283 21 8 -0.000867682 -0.000635302 -0.000302292 22 8 0.000021379 0.000309370 0.000031319 23 1 -0.000060017 -0.000001586 -0.000027783 ------------------------------------------------------------------- Cartesian Forces: Max 0.067572706 RMS 0.012928597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009510538 RMS 0.001066268 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01526 0.00239 0.00396 0.00681 0.00936 Eigenvalues --- 0.01194 0.01380 0.01475 0.01608 0.01891 Eigenvalues --- 0.01954 0.02167 0.02319 0.02506 0.02713 Eigenvalues --- 0.02947 0.03308 0.03798 0.04074 0.04458 Eigenvalues --- 0.04817 0.05103 0.05340 0.05562 0.05732 Eigenvalues --- 0.06355 0.06671 0.06913 0.07276 0.07563 Eigenvalues --- 0.08546 0.08896 0.09959 0.10115 0.10448 Eigenvalues --- 0.10753 0.12795 0.19329 0.20840 0.22126 Eigenvalues --- 0.22646 0.23135 0.24011 0.24798 0.25118 Eigenvalues --- 0.25160 0.26287 0.26658 0.26882 0.27620 Eigenvalues --- 0.28114 0.29299 0.31123 0.32414 0.32788 Eigenvalues --- 0.34930 0.35915 0.42642 0.54842 0.55559 Eigenvalues --- 0.616741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D60 D65 D66 R5 1 0.43768 -0.40262 0.40040 0.34815 0.33995 A27 D72 D75 R17 A25 1 0.25393 0.19798 -0.14491 0.08691 0.08238 RFO step: Lambda0=5.471066011D-08 Lambda=-4.76409470D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.26D+00 SP=-5.68D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.26D+00 SP=-6.26D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.26D+00 SP=-6.85D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.26D+00 SP=-7.43D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-8.02D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-8.60D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-7.63D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00068976 RMS(Int)= 0.00737878 Iteration 2 RMS(Cart)= 0.00001281 RMS(Int)= 0.00736356 Iteration 3 RMS(Cart)= 0.00001275 RMS(Int)= 0.00734840 Iteration 4 RMS(Cart)= 0.00001269 RMS(Int)= 0.00733331 Iteration 5 RMS(Cart)= 0.00001264 RMS(Int)= 0.00731829 Iteration 6 RMS(Cart)= 0.00001258 RMS(Int)= 0.00730333 Iteration 7 RMS(Cart)= 0.00001253 RMS(Int)= 0.00728843 Iteration 8 RMS(Cart)= 0.00001247 RMS(Int)= 0.00727361 Iteration 9 RMS(Cart)= 0.00001242 RMS(Int)= 0.00725884 Iteration 10 RMS(Cart)= 0.00001237 RMS(Int)= 0.00724414 Iteration 11 RMS(Cart)= 0.00001231 RMS(Int)= 0.00722950 Iteration 12 RMS(Cart)= 0.00001226 RMS(Int)= 0.00721492 Iteration 13 RMS(Cart)= 0.00001221 RMS(Int)= 0.00720041 Iteration 14 RMS(Cart)= 0.00001216 RMS(Int)= 0.00718596 Iteration 15 RMS(Cart)= 0.00001211 RMS(Int)= 0.00717157 Iteration 16 RMS(Cart)= 0.00001205 RMS(Int)= 0.00715724 Iteration 17 RMS(Cart)= 0.00001200 RMS(Int)= 0.00714297 Iteration 18 RMS(Cart)= 0.00001195 RMS(Int)= 0.00712876 Iteration 19 RMS(Cart)= 0.00001190 RMS(Int)= 0.00711461 Iteration 20 RMS(Cart)= 0.00001185 RMS(Int)= 0.00710052 Iteration 21 RMS(Cart)= 0.00001180 RMS(Int)= 0.00708649 Iteration 22 RMS(Cart)= 0.00001175 RMS(Int)= 0.00707252 Iteration 23 RMS(Cart)= 0.00001170 RMS(Int)= 0.00705861 Iteration 24 RMS(Cart)= 0.00001165 RMS(Int)= 0.00704475 Iteration 25 RMS(Cart)= 0.00001161 RMS(Int)= 0.00703095 Iteration 26 RMS(Cart)= 0.00001156 RMS(Int)= 0.00701721 Iteration 27 RMS(Cart)= 0.00001151 RMS(Int)= 0.00700353 Iteration 28 RMS(Cart)= 0.00001146 RMS(Int)= 0.00698990 Iteration 29 RMS(Cart)= 0.00001142 RMS(Int)= 0.00697633 Iteration 30 RMS(Cart)= 0.00001137 RMS(Int)= 0.00696282 Iteration 31 RMS(Cart)= 0.00001132 RMS(Int)= 0.00694936 Iteration 32 RMS(Cart)= 0.00001128 RMS(Int)= 0.00693595 Iteration 33 RMS(Cart)= 0.00001123 RMS(Int)= 0.00692260 Iteration 34 RMS(Cart)= 0.00001118 RMS(Int)= 0.00690931 Iteration 35 RMS(Cart)= 0.00001114 RMS(Int)= 0.00689607 Iteration 36 RMS(Cart)= 0.00001109 RMS(Int)= 0.00688288 Iteration 37 RMS(Cart)= 0.00001105 RMS(Int)= 0.00686974 Iteration 38 RMS(Cart)= 0.00001100 RMS(Int)= 0.00685666 Iteration 39 RMS(Cart)= 0.00001096 RMS(Int)= 0.00684363 Iteration 40 RMS(Cart)= 0.00001092 RMS(Int)= 0.00683066 Iteration 41 RMS(Cart)= 0.00001087 RMS(Int)= 0.00681773 Iteration 42 RMS(Cart)= 0.00001083 RMS(Int)= 0.00680486 Iteration 43 RMS(Cart)= 0.00001078 RMS(Int)= 0.00679204 Iteration 44 RMS(Cart)= 0.00001074 RMS(Int)= 0.00677927 Iteration 45 RMS(Cart)= 0.00001070 RMS(Int)= 0.00676655 Iteration 46 RMS(Cart)= 0.00001066 RMS(Int)= 0.00675388 Iteration 47 RMS(Cart)= 0.00001061 RMS(Int)= 0.00674126 Iteration 48 RMS(Cart)= 0.00001057 RMS(Int)= 0.00672869 Iteration 49 RMS(Cart)= 0.00001053 RMS(Int)= 0.00671617 Iteration 50 RMS(Cart)= 0.00001049 RMS(Int)= 0.00670370 Iteration 51 RMS(Cart)= 0.00001045 RMS(Int)= 0.00669128 Iteration 52 RMS(Cart)= 0.00001041 RMS(Int)= 0.00667890 Iteration 53 RMS(Cart)= 0.00001037 RMS(Int)= 0.00666658 Iteration 54 RMS(Cart)= 0.00001033 RMS(Int)= 0.00665430 Iteration 55 RMS(Cart)= 0.00001029 RMS(Int)= 0.00664207 Iteration 56 RMS(Cart)= 0.00001025 RMS(Int)= 0.00662989 Iteration 57 RMS(Cart)= 0.00001021 RMS(Int)= 0.00661776 Iteration 58 RMS(Cart)= 0.00001017 RMS(Int)= 0.00660567 Iteration 59 RMS(Cart)= 0.00001013 RMS(Int)= 0.00659363 Iteration 60 RMS(Cart)= 0.00001009 RMS(Int)= 0.00658163 Iteration 61 RMS(Cart)= 0.00001005 RMS(Int)= 0.00656968 Iteration 62 RMS(Cart)= 0.00001001 RMS(Int)= 0.00655778 Iteration 63 RMS(Cart)= 0.00000997 RMS(Int)= 0.00654592 Iteration 64 RMS(Cart)= 0.00000994 RMS(Int)= 0.00653411 Iteration 65 RMS(Cart)= 0.00000990 RMS(Int)= 0.00652234 Iteration 66 RMS(Cart)= 0.00000986 RMS(Int)= 0.00651062 Iteration 67 RMS(Cart)= 0.00000982 RMS(Int)= 0.00649894 Iteration 68 RMS(Cart)= 0.00000979 RMS(Int)= 0.00648731 Iteration 69 RMS(Cart)= 0.00000975 RMS(Int)= 0.00647572 Iteration 70 RMS(Cart)= 0.00000971 RMS(Int)= 0.00646417 Iteration 71 RMS(Cart)= 0.00000968 RMS(Int)= 0.00645267 Iteration 72 RMS(Cart)= 0.00000964 RMS(Int)= 0.00644121 Iteration 73 RMS(Cart)= 0.00000960 RMS(Int)= 0.00642979 Iteration 74 RMS(Cart)= 0.00000957 RMS(Int)= 0.00641842 Iteration 75 RMS(Cart)= 0.00000953 RMS(Int)= 0.00640709 Iteration 76 RMS(Cart)= 0.00000950 RMS(Int)= 0.00639580 Iteration 77 RMS(Cart)= 0.00000946 RMS(Int)= 0.00638455 Iteration 78 RMS(Cart)= 0.00000943 RMS(Int)= 0.00637334 Iteration 79 RMS(Cart)= 0.00000939 RMS(Int)= 0.00636218 Iteration 80 RMS(Cart)= 0.00000936 RMS(Int)= 0.00635105 Iteration 81 RMS(Cart)= 0.00000932 RMS(Int)= 0.00633997 Iteration 82 RMS(Cart)= 0.00000929 RMS(Int)= 0.00632893 Iteration 83 RMS(Cart)= 0.00000925 RMS(Int)= 0.00631793 Iteration 84 RMS(Cart)= 0.00000922 RMS(Int)= 0.00630697 Iteration 85 RMS(Cart)= 0.00000919 RMS(Int)= 0.00629604 Iteration 86 RMS(Cart)= 0.00000915 RMS(Int)= 0.00628516 Iteration 87 RMS(Cart)= 0.00000912 RMS(Int)= 0.00627432 Iteration 88 RMS(Cart)= 0.00000909 RMS(Int)= 0.00626352 Iteration 89 RMS(Cart)= 0.00000905 RMS(Int)= 0.00625276 Iteration 90 RMS(Cart)= 0.00000902 RMS(Int)= 0.00624203 Iteration 91 RMS(Cart)= 0.00000899 RMS(Int)= 0.00623135 Iteration 92 RMS(Cart)= 0.00000896 RMS(Int)= 0.00622070 Iteration 93 RMS(Cart)= 0.00000892 RMS(Int)= 0.00621009 Iteration 94 RMS(Cart)= 0.00000889 RMS(Int)= 0.00619952 Iteration 95 RMS(Cart)= 0.00000886 RMS(Int)= 0.00618899 Iteration 96 RMS(Cart)= 0.00000883 RMS(Int)= 0.00617849 Iteration 97 RMS(Cart)= 0.00000880 RMS(Int)= 0.00616803 Iteration 98 RMS(Cart)= 0.00000876 RMS(Int)= 0.00615761 Iteration 99 RMS(Cart)= 0.00000873 RMS(Int)= 0.00614723 Iteration100 RMS(Cart)= 0.00000870 RMS(Int)= 0.00613688 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 1.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00457886 RMS(Int)= 0.00015294 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000745 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000018 ITry= 9 IFail=0 DXMaxC= 2.83D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61163 0.00010 0.00000 0.00359 0.00072 2.61235 R2 2.67102 0.00039 0.00000 -0.00424 -0.00085 2.67017 R3 2.05335 -0.00003 0.00000 -0.00005 -0.00001 2.05334 R4 4.06291 0.00951 0.00000 0.00000 0.00000 4.06291 R5 4.03914 0.00342 0.00000 0.00890 0.00179 4.04094 R6 2.06348 -0.00005 0.00000 -0.00099 -0.00020 2.06328 R7 2.85463 -0.00001 0.00000 -0.00130 -0.00026 2.85437 R8 2.61798 0.00119 0.00000 0.00435 0.00087 2.61885 R9 3.93249 0.00653 0.00000 0.00000 0.00000 3.93249 R10 4.35090 0.00290 0.00000 0.03388 0.00678 4.35767 R11 2.06120 0.00002 0.00000 0.00007 0.00001 2.06122 R12 2.85791 0.00081 0.00000 -0.00014 -0.00002 2.85789 R13 2.05086 -0.00001 0.00000 0.00002 0.00000 2.05087 R14 2.05710 0.00071 0.00000 0.00050 0.00009 2.05719 R15 2.61727 -0.00006 0.00000 0.00484 0.00096 2.61823 R16 2.88565 -0.00098 0.00000 -0.00444 -0.00089 2.88476 R17 4.99807 0.00137 0.00000 0.16968 0.03393 5.03200 R18 2.05178 -0.00079 0.00000 0.00032 0.00007 2.05184 R19 2.64976 -0.00011 0.00000 0.00167 0.00033 2.65009 R20 2.08805 0.00003 0.00000 0.00064 0.00013 2.08818 R21 2.10099 -0.00003 0.00000 -0.00075 -0.00015 2.10084 R22 2.91251 0.00023 0.00000 0.00029 0.00006 2.91257 R23 2.09336 0.00053 0.00000 -0.00129 -0.00025 2.09311 R24 2.09733 -0.00007 0.00000 0.00139 0.00028 2.09761 R25 2.07730 -0.00003 0.00000 -0.00017 -0.00003 2.07726 R26 2.68719 -0.00014 0.00000 0.00151 0.00030 2.68749 R27 2.73630 -0.00040 0.00000 -0.00169 -0.00034 2.73597 R28 2.07658 -0.00005 0.00000 -0.00026 -0.00005 2.07653 A1 2.06157 0.00003 0.00000 -0.00202 -0.00041 2.06116 A2 2.11249 0.00006 0.00000 0.00008 0.00002 2.11250 A3 2.09209 -0.00008 0.00000 0.00174 0.00035 2.09245 A4 1.71390 0.00022 0.00000 -0.00270 -0.00054 1.71337 A5 1.95592 -0.00002 0.00000 -0.01301 -0.00260 1.95331 A6 2.08340 0.00029 0.00000 0.00457 0.00091 2.08431 A7 2.13384 -0.00037 0.00000 -0.01183 -0.00237 2.13147 A8 1.76179 -0.00020 0.00000 -0.01262 -0.00252 1.75927 A9 1.58214 -0.00020 0.00000 0.03008 0.00601 1.58815 A10 1.24849 0.00047 0.00000 -0.01198 -0.00238 1.24611 A11 1.79873 -0.00032 0.00000 0.04031 0.00806 1.80679 A12 1.99753 0.00014 0.00000 0.00133 0.00027 1.99781 A13 1.71353 0.00043 0.00000 0.01031 0.00207 1.71560 A14 2.20223 -0.00016 0.00000 0.00776 0.00155 2.20378 A15 2.09839 0.00034 0.00000 -0.00189 -0.00038 2.09801 A16 2.07743 -0.00080 0.00000 0.00089 0.00017 2.07760 A17 1.71565 -0.00055 0.00000 -0.00266 -0.00053 1.71512 A18 1.67860 0.00037 0.00000 -0.00710 -0.00143 1.67717 A19 1.41780 -0.00022 0.00000 0.00852 0.00170 1.41951 A20 1.45989 0.00082 0.00000 -0.01536 -0.00307 1.45682 A21 2.01795 0.00034 0.00000 0.00057 0.00012 2.01807 A22 2.04926 0.00045 0.00000 0.00168 0.00033 2.04959 A23 2.09744 -0.00016 0.00000 0.00127 0.00026 2.09770 A24 2.12005 -0.00028 0.00000 -0.00239 -0.00048 2.11958 A25 1.83828 -0.00059 0.00000 -0.00304 -0.00062 1.83766 A26 1.85393 0.00026 0.00000 0.00213 0.00043 1.85436 A27 3.14121 -0.00312 0.00000 0.00136 0.00027 3.14148 A28 1.38980 0.00079 0.00000 0.00040 0.00008 1.38988 A29 1.75190 0.00012 0.00000 -0.00079 -0.00016 1.75174 A30 0.91545 -0.00034 0.00000 -0.02577 -0.00516 0.91029 A31 1.23943 0.00173 0.00000 0.00147 0.00028 1.23971 A32 1.93715 -0.00014 0.00000 0.00052 0.00010 1.93725 A33 1.77308 0.00083 0.00000 -0.00531 -0.00106 1.77202 A34 2.22323 0.00071 0.00000 -0.00426 -0.00085 2.22237 A35 2.00412 -0.00018 0.00000 -0.00278 -0.00056 2.00356 A36 1.89075 -0.00006 0.00000 -0.00119 -0.00024 1.89051 A37 1.94546 0.00002 0.00000 -0.00145 -0.00028 1.94518 A38 1.87443 0.00004 0.00000 0.00237 0.00048 1.87491 A39 1.95992 -0.00010 0.00000 -0.00078 -0.00017 1.95975 A40 1.84089 0.00000 0.00000 -0.00083 -0.00017 1.84073 A41 1.92991 0.00025 0.00000 -0.00087 -0.00017 1.92974 A42 1.90820 -0.00022 0.00000 0.00174 0.00035 1.90855 A43 1.95593 0.00069 0.00000 0.00680 0.00133 1.95726 A44 1.92612 -0.00003 0.00000 0.00633 0.00126 1.92738 A45 1.89673 -0.00061 0.00000 -0.00983 -0.00195 1.89478 A46 1.93397 -0.00040 0.00000 -0.00344 -0.00067 1.93330 A47 1.90999 0.00016 0.00000 -0.00271 -0.00054 1.90945 A48 1.83691 0.00015 0.00000 0.00226 0.00044 1.83735 A49 1.58569 0.00042 0.00000 -0.03451 -0.00691 1.57878 A50 1.92042 -0.00020 0.00000 -0.00119 -0.00024 1.92018 A51 1.90196 -0.00026 0.00000 0.00219 0.00044 1.90240 A52 2.01984 0.00003 0.00000 0.00034 0.00007 2.01991 A53 1.82055 -0.00001 0.00000 -0.00099 -0.00020 1.82035 A54 1.90769 0.00018 0.00000 -0.00064 -0.00013 1.90757 A55 1.88245 0.00026 0.00000 0.00020 0.00004 1.88249 A56 1.94590 0.00014 0.00000 0.00203 0.00040 1.94630 A57 1.87546 0.00001 0.00000 -0.00017 -0.00004 1.87542 D1 -1.10121 0.00002 0.00000 -0.00954 -0.00191 -1.10312 D2 -1.57195 0.00067 0.00000 -0.01361 -0.00272 -1.57467 D3 -2.97794 0.00003 0.00000 0.00574 0.00114 -2.97679 D4 0.57428 -0.00016 0.00000 0.02234 0.00446 0.57873 D5 1.84284 0.00002 0.00000 -0.01055 -0.00211 1.84073 D6 1.37210 0.00067 0.00000 -0.01462 -0.00292 1.36918 D7 -0.03388 0.00003 0.00000 0.00473 0.00094 -0.03294 D8 -2.76486 -0.00015 0.00000 0.02133 0.00426 -2.76060 D9 -0.04442 0.00034 0.00000 0.01023 0.00205 -0.04238 D10 2.90625 0.00033 0.00000 0.01311 0.00262 2.90887 D11 -2.99086 0.00032 0.00000 0.01141 0.00228 -2.98858 D12 -0.04019 0.00031 0.00000 0.01430 0.00286 -0.03733 D13 1.02715 -0.00030 0.00000 0.02332 0.00467 1.03181 D14 -0.82145 -0.00030 0.00000 0.02456 0.00492 -0.81653 D15 -3.12363 0.00001 0.00000 0.02361 0.00473 -3.11890 D16 1.31096 0.00002 0.00000 0.02486 0.00498 1.31594 D17 -1.11521 0.00009 0.00000 0.03025 0.00605 -1.10916 D18 -2.96380 0.00009 0.00000 0.03150 0.00630 -2.95750 D19 2.49143 -0.00037 0.00000 0.02734 0.00546 2.49688 D20 -1.78468 0.00009 0.00000 0.03118 0.00623 -1.77845 D21 0.16565 0.00037 0.00000 0.02043 0.00408 0.16974 D22 -0.39248 -0.00012 0.00000 -0.05558 -0.01112 -0.40359 D23 -2.55679 -0.00007 0.00000 -0.06070 -0.01215 -2.56894 D24 1.72048 0.00011 0.00000 -0.06129 -0.01226 1.70822 D25 1.35506 -0.00003 0.00000 -0.04092 -0.00820 1.34686 D26 -0.80926 0.00002 0.00000 -0.04604 -0.00923 -0.81849 D27 -2.81516 0.00020 0.00000 -0.04663 -0.00934 -2.82451 D28 1.82490 -0.00074 0.00000 -0.04407 -0.00882 1.81607 D29 -0.33942 -0.00070 0.00000 -0.04919 -0.00986 -0.34928 D30 -2.34533 -0.00051 0.00000 -0.04978 -0.00997 -2.35530 D31 3.14123 -0.00034 0.00000 -0.04063 -0.00813 3.13310 D32 0.97691 -0.00029 0.00000 -0.04575 -0.00916 0.96775 D33 -1.02900 -0.00011 0.00000 -0.04634 -0.00927 -1.03827 D34 1.14610 0.00031 0.00000 -0.01255 -0.00251 1.14359 D35 -1.80194 0.00030 0.00000 -0.01591 -0.00318 -1.80513 D36 1.19225 0.00018 0.00000 -0.02624 -0.00525 1.18701 D37 -1.75579 0.00017 0.00000 -0.02959 -0.00592 -1.76171 D38 2.97218 0.00003 0.00000 -0.00971 -0.00194 2.97024 D39 0.02414 0.00002 0.00000 -0.01307 -0.00261 0.02152 D40 -0.63020 -0.00017 0.00000 -0.01060 -0.00212 -0.63232 D41 2.70494 -0.00018 0.00000 -0.01396 -0.00279 2.70215 D42 -0.96418 0.00025 0.00000 0.02719 0.00544 -0.95874 D43 1.17442 0.00045 0.00000 0.02106 0.00421 1.17863 D44 -3.09945 -0.00007 0.00000 0.02714 0.00543 -3.09402 D45 -0.96085 0.00013 0.00000 0.02101 0.00420 -0.95665 D46 1.14021 -0.00039 0.00000 0.02863 0.00572 1.14594 D47 -3.00437 -0.00019 0.00000 0.02251 0.00450 -2.99988 D48 2.93419 0.00005 0.00000 -0.02917 -0.00584 2.92836 D49 -1.34070 0.00008 0.00000 -0.02955 -0.00591 -1.34661 D50 0.75763 -0.00022 0.00000 -0.02631 -0.00526 0.75237 D51 1.13780 -0.00048 0.00000 -0.03720 -0.00744 1.13035 D52 -3.13710 -0.00045 0.00000 -0.03758 -0.00752 3.13857 D53 -1.03877 -0.00075 0.00000 -0.03435 -0.00687 -1.04564 D54 0.69787 -0.00003 0.00000 -0.02910 -0.00582 0.69205 D55 2.70616 0.00000 0.00000 -0.02948 -0.00589 2.70026 D56 -1.47870 -0.00030 0.00000 -0.02624 -0.00525 -1.48394 D57 -0.64756 -0.00013 0.00000 -0.03066 -0.00613 -0.65369 D58 1.36073 -0.00010 0.00000 -0.03104 -0.00621 1.35452 D59 -2.82413 -0.00040 0.00000 -0.02781 -0.00556 -2.82969 D60 -1.01235 0.00058 0.00000 0.02916 0.00583 -1.00652 D61 -2.87702 0.00050 0.00000 0.02557 0.00512 -2.87190 D62 -0.04290 0.00037 0.00000 -0.02620 -0.00524 -0.04813 D63 1.76101 -0.00122 0.00000 -0.00299 -0.00060 1.76041 D64 -2.04120 -0.00046 0.00000 -0.01805 -0.00361 -2.04481 D65 0.01519 0.00099 0.00000 -0.02891 -0.00578 0.00941 D66 1.81909 -0.00061 0.00000 -0.00571 -0.00114 1.81795 D67 -1.98311 0.00015 0.00000 -0.02077 -0.00415 -1.98727 D68 1.87979 0.00052 0.00000 -0.02508 -0.00501 1.87477 D69 -2.59950 -0.00108 0.00000 -0.00187 -0.00038 -2.59987 D70 -0.11852 -0.00032 0.00000 -0.01694 -0.00339 -0.12190 D71 1.88561 0.00008 0.00000 0.00883 0.00176 1.88738 D72 3.11643 -0.00244 0.00000 0.01311 0.00262 3.11905 D73 -0.02479 0.00060 0.00000 0.01179 0.00236 -0.02243 D74 -0.22086 -0.00046 0.00000 -0.02526 -0.00503 -0.22590 D75 1.29016 0.00249 0.00000 -0.02381 -0.00474 1.28541 D76 -1.87371 -0.00033 0.00000 0.02089 0.00418 -1.86953 D77 0.21814 -0.00005 0.00000 0.01667 0.00333 0.22147 D78 2.82030 0.00087 0.00000 0.00335 0.00067 2.82097 D79 -0.23933 0.00000 0.00000 0.05313 0.01063 -0.22870 D80 1.92060 0.00016 0.00000 0.06377 0.01275 1.93335 D81 -2.34462 0.00021 0.00000 0.06294 0.01259 -2.33203 D82 -2.42445 -0.00014 0.00000 0.05628 0.01126 -2.41318 D83 -0.26452 0.00002 0.00000 0.06691 0.01338 -0.25114 D84 1.75345 0.00007 0.00000 0.06609 0.01322 1.76667 D85 1.83932 -0.00016 0.00000 0.05676 0.01136 1.85067 D86 -2.28394 0.00001 0.00000 0.06739 0.01347 -2.27047 D87 -0.26597 0.00006 0.00000 0.06656 0.01331 -0.25266 D88 0.26523 0.00071 0.00000 0.02654 0.00526 0.27050 D89 -1.91169 0.00014 0.00000 0.01569 0.00312 -1.90858 D90 2.30855 0.00006 0.00000 0.01937 0.00384 2.31239 D91 -1.89169 -0.00022 0.00000 -0.00419 -0.00084 -1.89253 D92 0.14605 -0.00062 0.00000 -0.00273 -0.00055 0.14550 D93 2.15541 -0.00025 0.00000 -0.00329 -0.00066 2.15475 D94 1.83980 0.00007 0.00000 -0.00832 -0.00166 1.83814 D95 -0.21071 0.00042 0.00000 -0.00745 -0.00149 -0.21220 D96 -2.23775 0.00011 0.00000 -0.00633 -0.00127 -2.23902 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.028299 0.001800 NO RMS Displacement 0.004597 0.001200 NO Predicted change in Energy=-8.707047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699856 0.784620 1.390982 2 6 0 -1.126826 1.334347 0.196615 3 6 0 -0.874105 -1.353387 0.332707 4 6 0 -0.540404 -0.617711 1.458744 5 1 0 -0.319245 1.412184 2.192205 6 1 0 -0.008612 -1.066895 2.291358 7 6 0 0.548763 0.758197 -1.021150 8 1 0 0.512328 1.844703 -1.078275 9 6 0 0.595015 -0.624626 -0.948344 10 1 0 0.237709 -1.335237 -1.687464 11 1 0 -0.621408 -2.412870 0.274616 12 1 0 -1.109525 2.418525 0.068646 13 6 0 -2.052216 -0.914884 -0.508071 14 1 0 -2.077015 -1.445599 -1.476981 15 1 0 -2.976349 -1.227578 0.024958 16 6 0 -2.079465 0.610722 -0.725535 17 1 0 -1.859906 0.860874 -1.781969 18 1 0 -3.106049 0.991060 -0.542275 19 6 0 2.454475 -0.044409 0.270886 20 1 0 2.320514 -0.117168 1.359504 21 8 0 1.799895 1.117288 -0.223606 22 8 0 1.759215 -1.144201 -0.364118 23 1 0 3.494575 -0.053702 -0.083483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382395 0.000000 3 C 2.391941 2.703017 0.000000 4 C 1.412993 2.397371 1.385834 0.000000 5 H 1.086581 2.154211 3.378459 2.169643 0.000000 6 H 2.171774 3.377027 2.160433 1.085272 2.500431 7 C 2.716272 2.150000 2.883794 3.037974 3.392165 8 H 2.947948 2.138372 3.760432 3.688929 3.402149 9 C 3.022434 2.848375 2.080984 2.661446 3.853246 10 H 3.853525 3.540959 2.305982 3.319477 4.786476 11 H 3.387679 3.781952 1.090750 2.152049 4.289462 12 H 2.141506 1.091842 3.788465 3.387477 2.479267 13 C 2.885064 2.532186 1.512329 2.498449 3.963574 14 H 3.885313 3.381106 2.174963 3.415414 4.971881 15 H 3.331274 3.164437 2.128371 2.891627 4.327298 16 C 2.532431 1.510468 2.535841 2.940889 3.500560 17 H 3.379224 2.162494 3.216614 3.798621 4.297864 18 H 3.093520 2.140357 3.353147 3.629705 3.926958 19 C 3.448436 3.838255 3.577246 3.272458 3.675139 20 H 3.152277 3.917060 3.576051 2.906070 3.162378 21 O 2.994382 2.964692 3.682934 3.364153 3.227051 22 O 3.584377 3.845367 2.731977 2.981319 4.170118 23 H 4.524388 4.833475 4.576872 4.356332 4.676836 6 7 8 9 10 6 H 0.000000 7 C 3.822870 0.000000 8 H 4.483660 1.088617 0.000000 9 C 3.325001 1.385510 2.474127 0.000000 10 H 3.995461 2.218827 3.249392 1.085788 0.000000 11 H 2.500883 3.619942 4.608970 2.484579 2.397735 12 H 4.277921 2.587328 2.067633 3.633248 4.357717 13 C 3.469327 3.134892 3.810163 2.699245 2.609871 14 H 4.315331 3.458209 4.205919 2.844854 2.326893 15 H 3.737626 4.179002 4.777751 3.750401 3.643370 16 C 4.025478 2.648910 2.892149 2.954415 3.175116 17 H 4.871917 2.528058 2.662818 2.988022 3.038392 18 H 4.675336 3.693399 3.756149 4.058720 4.231293 19 C 3.345830 2.438293 3.026701 2.297991 3.227293 20 H 2.682380 3.094007 3.614034 2.925922 3.886616 21 O 3.790303 1.526550 1.708046 2.238581 3.255486 22 O 3.191041 2.348617 3.316368 1.402369 2.025517 23 H 4.351867 3.196280 3.672513 3.079186 3.849969 11 12 13 14 15 11 H 0.000000 12 H 4.860356 0.000000 13 C 2.214447 3.511821 0.000000 14 H 2.474368 4.272757 1.105016 0.000000 15 H 2.648205 4.096463 1.111718 1.764130 0.000000 16 C 3.502619 2.199922 1.541268 2.189322 2.178758 17 H 4.059658 2.532612 2.193881 2.336658 2.978768 18 H 4.292726 2.529227 2.178154 2.805333 2.293672 19 C 3.882097 4.336939 4.655617 5.054975 5.563651 20 H 3.886147 4.456593 4.821302 5.398948 5.574117 21 O 4.309635 3.200524 4.364563 4.813499 5.326602 22 O 2.772160 4.594559 3.821036 4.005741 4.752252 23 H 4.757649 5.228077 5.629281 5.909469 6.577431 16 17 18 19 20 16 C 0.000000 17 H 1.107626 0.000000 18 H 1.110007 1.762572 0.000000 19 C 4.688141 4.862883 5.714267 0.000000 20 H 4.923111 5.319900 5.855981 1.099239 0.000000 21 O 3.944361 3.986024 4.917903 1.422160 2.073925 22 O 4.236253 4.373633 5.316190 1.447812 2.083441 23 H 5.650099 5.691377 6.698526 1.098851 1.861359 21 22 23 21 O 0.000000 22 O 2.266215 0.000000 23 H 2.064653 2.068676 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704986 0.835945 1.395916 2 6 0 -1.125195 1.354352 0.185257 3 6 0 -0.885397 -1.329706 0.396521 4 6 0 -0.552266 -0.564683 1.503001 5 1 0 -0.324301 1.483702 2.180868 6 1 0 -0.025496 -0.993067 2.349651 7 6 0 0.551992 0.737154 -1.009989 8 1 0 0.520787 1.821819 -1.097261 9 6 0 0.591586 -0.643320 -0.898814 10 1 0 0.233603 -1.372480 -1.619306 11 1 0 -0.637403 -2.391524 0.368666 12 1 0 -1.102425 2.434486 0.027429 13 6 0 -2.058496 -0.909297 -0.460353 14 1 0 -2.082335 -1.466492 -1.414305 15 1 0 -2.985938 -1.202939 0.077738 16 6 0 -2.077917 0.609818 -0.720007 17 1 0 -1.853480 0.829654 -1.782145 18 1 0 -3.103369 0.999725 -0.551082 19 6 0 2.449403 -0.038028 0.310691 20 1 0 2.311271 -0.080038 1.400408 21 8 0 1.801954 1.112500 -0.218114 22 8 0 1.751302 -1.151803 -0.296201 23 1 0 3.490691 -0.061830 -0.039486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722682 1.0696765 0.9871329 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0928324073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002816 -0.000003 -0.000594 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.372046864917E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0010 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 -0.000239831 -0.000290738 0.000050546 2 6 -0.011388551 0.004350531 0.007835745 3 6 -0.005316826 -0.002795665 0.004914736 4 6 -0.000056818 0.000641989 0.000379737 5 1 0.000025268 -0.000014719 -0.000032072 6 1 -0.000108599 -0.000018874 0.000045832 7 6 0.066859035 0.002314538 0.056119159 8 1 -0.029762788 -0.002369158 -0.035620634 9 6 -0.018150777 -0.000563453 -0.032570008 10 1 0.000139071 -0.000185683 -0.000492724 11 1 0.000076449 0.000005373 -0.000006999 12 1 0.000141554 -0.000077621 -0.000266306 13 6 -0.000302711 0.000042163 -0.000888040 14 1 0.000118648 0.000094982 -0.000078862 15 1 0.000008366 -0.000077987 -0.000080996 16 6 -0.000228925 -0.000355404 0.001091748 17 1 -0.001068858 -0.000398481 -0.000372494 18 1 0.000173076 0.000092111 0.000421867 19 6 -0.000049581 -0.000103040 -0.000197075 20 1 -0.000008598 0.000014059 -0.000021890 21 8 -0.000762825 -0.000562233 -0.000253476 22 8 -0.000049179 0.000264575 0.000049813 23 1 -0.000046601 -0.000007264 -0.000027606 ------------------------------------------------------------------- Cartesian Forces: Max 0.066859035 RMS 0.012883039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009232538 RMS 0.001027000 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01525 0.00237 0.00394 0.00675 0.00935 Eigenvalues --- 0.01192 0.01380 0.01461 0.01606 0.01884 Eigenvalues --- 0.01950 0.02166 0.02318 0.02506 0.02711 Eigenvalues --- 0.02941 0.03302 0.03792 0.04071 0.04456 Eigenvalues --- 0.04815 0.05099 0.05340 0.05547 0.05731 Eigenvalues --- 0.06351 0.06668 0.06914 0.07276 0.07556 Eigenvalues --- 0.08546 0.08896 0.09954 0.10115 0.10448 Eigenvalues --- 0.10751 0.12797 0.19323 0.20831 0.22125 Eigenvalues --- 0.22642 0.23131 0.24011 0.24794 0.25118 Eigenvalues --- 0.25160 0.26287 0.26658 0.26882 0.27619 Eigenvalues --- 0.28113 0.29294 0.31121 0.32407 0.32787 Eigenvalues --- 0.34926 0.35916 0.42625 0.54840 0.55560 Eigenvalues --- 0.616751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D60 D65 D66 R5 1 0.43751 -0.40199 0.40023 0.34823 0.34029 A27 D72 D75 R17 A25 1 0.25396 0.19813 -0.14540 0.08985 0.08223 RFO step: Lambda0=6.717381801D-09 Lambda=-3.66097958D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.22D+00 SP=-6.47D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.24D+00 SP=-7.02D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.24D+00 SP=-7.54D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.24D+00 SP=-8.07D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.24D+00 SP=-8.60D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.23D+00 SP=-9.12D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.24D+00 SP=-9.65D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00586053 RMS(Int)= 0.00161537 Iteration 2 RMS(Cart)= 0.00022273 RMS(Int)= 0.00008680 Iteration 3 RMS(Cart)= 0.00005092 RMS(Int)= 0.00001362 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001355 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000022 ITry= 8 IFail=0 DXMaxC= 3.93D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61235 0.00005 0.00000 0.00296 0.00089 2.61323 R2 2.67017 0.00042 0.00000 -0.00364 -0.00110 2.66907 R3 2.05334 -0.00002 0.00000 -0.00006 -0.00002 2.05332 R4 4.06291 0.00923 0.00000 0.00000 0.00000 4.06291 R5 4.04094 0.00332 0.00000 0.00617 0.00187 4.04281 R6 2.06328 -0.00004 0.00000 -0.00094 -0.00028 2.06300 R7 2.85437 0.00000 0.00000 -0.00133 -0.00040 2.85397 R8 2.61885 0.00104 0.00000 0.00369 0.00111 2.61995 R9 3.93249 0.00624 0.00000 0.00000 0.00000 3.93249 R10 4.35767 0.00273 0.00000 0.03052 0.00916 4.36683 R11 2.06122 0.00001 0.00000 0.00007 0.00002 2.06124 R12 2.85789 0.00073 0.00000 0.00001 0.00001 2.85790 R13 2.05087 -0.00001 0.00000 0.00001 0.00000 2.05087 R14 2.05719 0.00074 0.00000 0.00166 0.00048 2.05767 R15 2.61823 -0.00018 0.00000 0.00435 0.00130 2.61953 R16 2.88476 -0.00088 0.00000 -0.00500 -0.00150 2.88326 R17 5.03200 0.00120 0.00000 0.15254 0.04575 5.07775 R18 2.05184 -0.00077 0.00000 0.00072 0.00022 2.05206 R19 2.65009 -0.00015 0.00000 0.00078 0.00023 2.65033 R20 2.08818 0.00002 0.00000 0.00035 0.00010 2.08828 R21 2.10084 -0.00002 0.00000 -0.00056 -0.00017 2.10068 R22 2.91257 0.00024 0.00000 0.00021 0.00007 2.91265 R23 2.09311 0.00048 0.00000 -0.00116 -0.00034 2.09277 R24 2.09761 -0.00006 0.00000 0.00122 0.00037 2.09798 R25 2.07726 -0.00002 0.00000 -0.00009 -0.00003 2.07724 R26 2.68749 -0.00017 0.00000 0.00099 0.00030 2.68779 R27 2.73597 -0.00038 0.00000 -0.00167 -0.00050 2.73547 R28 2.07653 -0.00004 0.00000 -0.00014 -0.00004 2.07649 A1 2.06116 0.00000 0.00000 -0.00195 -0.00060 2.06057 A2 2.11250 0.00007 0.00000 0.00021 0.00007 2.11257 A3 2.09245 -0.00007 0.00000 0.00146 0.00044 2.09289 A4 1.71337 0.00020 0.00000 -0.00242 -0.00072 1.71265 A5 1.95331 -0.00003 0.00000 -0.01081 -0.00324 1.95007 A6 2.08431 0.00026 0.00000 0.00407 0.00121 2.08552 A7 2.13147 -0.00031 0.00000 -0.01090 -0.00328 2.12819 A8 1.75927 -0.00017 0.00000 -0.01167 -0.00349 1.75578 A9 1.58815 -0.00024 0.00000 0.02754 0.00826 1.59641 A10 1.24611 0.00047 0.00000 -0.01148 -0.00342 1.24268 A11 1.80679 -0.00036 0.00000 0.03616 0.01084 1.81763 A12 1.99781 0.00011 0.00000 0.00140 0.00043 1.99824 A13 1.71560 0.00041 0.00000 0.00864 0.00260 1.71820 A14 2.20378 -0.00015 0.00000 0.00626 0.00187 2.20565 A15 2.09801 0.00031 0.00000 -0.00177 -0.00053 2.09748 A16 2.07760 -0.00073 0.00000 0.00129 0.00038 2.07798 A17 1.71512 -0.00052 0.00000 -0.00307 -0.00092 1.71420 A18 1.67717 0.00034 0.00000 -0.00557 -0.00168 1.67549 A19 1.41951 -0.00021 0.00000 0.00618 0.00185 1.42136 A20 1.45682 0.00076 0.00000 -0.01222 -0.00366 1.45316 A21 2.01807 0.00031 0.00000 0.00032 0.00010 2.01817 A22 2.04959 0.00044 0.00000 0.00132 0.00039 2.04998 A23 2.09770 -0.00015 0.00000 0.00105 0.00032 2.09802 A24 2.11958 -0.00028 0.00000 -0.00216 -0.00064 2.11893 A25 1.83766 -0.00058 0.00000 -0.00257 -0.00079 1.83688 A26 1.85436 0.00023 0.00000 0.00099 0.00030 1.85467 A27 3.14148 -0.00304 0.00000 0.00032 0.00010 3.14157 A28 1.38988 0.00075 0.00000 0.00070 0.00021 1.39009 A29 1.75174 0.00013 0.00000 -0.00080 -0.00024 1.75151 A30 0.91029 -0.00030 0.00000 -0.02290 -0.00688 0.90341 A31 1.23971 0.00170 0.00000 0.00287 0.00083 1.24054 A32 1.93725 -0.00011 0.00000 0.00009 0.00001 1.93726 A33 1.77202 0.00076 0.00000 -0.00484 -0.00144 1.77058 A34 2.22237 0.00068 0.00000 -0.00371 -0.00111 2.22126 A35 2.00356 -0.00015 0.00000 -0.00205 -0.00061 2.00295 A36 1.89051 -0.00007 0.00000 -0.00142 -0.00043 1.89008 A37 1.94518 -0.00001 0.00000 -0.00064 -0.00018 1.94500 A38 1.87491 0.00005 0.00000 0.00137 0.00042 1.87533 A39 1.95975 -0.00007 0.00000 -0.00118 -0.00038 1.95937 A40 1.84073 0.00000 0.00000 -0.00041 -0.00013 1.84060 A41 1.92974 0.00024 0.00000 -0.00027 -0.00007 1.92967 A42 1.90855 -0.00022 0.00000 0.00128 0.00039 1.90894 A43 1.95726 0.00061 0.00000 0.00629 0.00183 1.95909 A44 1.92738 -0.00002 0.00000 0.00643 0.00192 1.92930 A45 1.89478 -0.00056 0.00000 -0.00916 -0.00271 1.89207 A46 1.93330 -0.00036 0.00000 -0.00403 -0.00117 1.93213 A47 1.90945 0.00016 0.00000 -0.00159 -0.00047 1.90899 A48 1.83735 0.00013 0.00000 0.00149 0.00043 1.83778 A49 1.57878 0.00043 0.00000 -0.03210 -0.00965 1.56913 A50 1.92018 -0.00019 0.00000 -0.00125 -0.00038 1.91981 A51 1.90240 -0.00026 0.00000 0.00154 0.00046 1.90286 A52 2.01991 0.00003 0.00000 0.00028 0.00008 2.01999 A53 1.82035 0.00000 0.00000 -0.00056 -0.00017 1.82018 A54 1.90757 0.00018 0.00000 -0.00026 -0.00008 1.90749 A55 1.88249 0.00025 0.00000 0.00021 0.00006 1.88256 A56 1.94630 0.00009 0.00000 0.00207 0.00061 1.94691 A57 1.87542 0.00000 0.00000 -0.00018 -0.00006 1.87537 D1 -1.10312 0.00004 0.00000 -0.00883 -0.00265 -1.10577 D2 -1.57467 0.00065 0.00000 -0.01252 -0.00375 -1.57842 D3 -2.97679 0.00003 0.00000 0.00531 0.00158 -2.97521 D4 0.57873 -0.00019 0.00000 0.02032 0.00608 0.58481 D5 1.84073 0.00004 0.00000 -0.01024 -0.00307 1.83766 D6 1.36918 0.00065 0.00000 -0.01394 -0.00417 1.36502 D7 -0.03294 0.00003 0.00000 0.00389 0.00116 -0.03178 D8 -2.76060 -0.00019 0.00000 0.01890 0.00566 -2.75494 D9 -0.04238 0.00032 0.00000 0.00966 0.00290 -0.03948 D10 2.90887 0.00032 0.00000 0.01071 0.00322 2.91209 D11 -2.98858 0.00030 0.00000 0.01121 0.00336 -2.98522 D12 -0.03733 0.00030 0.00000 0.01226 0.00368 -0.03366 D13 1.03181 -0.00029 0.00000 0.01929 0.00579 1.03760 D14 -0.81653 -0.00029 0.00000 0.02078 0.00624 -0.81029 D15 -3.11890 0.00000 0.00000 0.01945 0.00584 -3.11306 D16 1.31594 -0.00001 0.00000 0.02094 0.00629 1.32223 D17 -1.10916 0.00004 0.00000 0.02564 0.00770 -1.10146 D18 -2.95750 0.00004 0.00000 0.02714 0.00814 -2.94936 D19 2.49688 -0.00035 0.00000 0.02467 0.00738 2.50426 D20 -1.77845 0.00007 0.00000 0.02781 0.00834 -1.77011 D21 0.16974 0.00035 0.00000 0.01821 0.00546 0.17519 D22 -0.40359 -0.00007 0.00000 -0.05158 -0.01547 -0.41907 D23 -2.56894 -0.00003 0.00000 -0.05567 -0.01672 -2.58566 D24 1.70822 0.00015 0.00000 -0.05576 -0.01673 1.69149 D25 1.34686 -0.00002 0.00000 -0.03823 -0.01149 1.33537 D26 -0.81849 0.00001 0.00000 -0.04232 -0.01274 -0.83122 D27 -2.82451 0.00019 0.00000 -0.04241 -0.01275 -2.83725 D28 1.81607 -0.00070 0.00000 -0.04024 -0.01209 1.80398 D29 -0.34928 -0.00066 0.00000 -0.04434 -0.01333 -0.36261 D30 -2.35530 -0.00048 0.00000 -0.04443 -0.01335 -2.36864 D31 3.13310 -0.00031 0.00000 -0.03802 -0.01141 3.12168 D32 0.96775 -0.00027 0.00000 -0.04212 -0.01266 0.95509 D33 -1.03827 -0.00010 0.00000 -0.04220 -0.01267 -1.05095 D34 1.14359 0.00032 0.00000 -0.01079 -0.00324 1.14035 D35 -1.80513 0.00030 0.00000 -0.01223 -0.00367 -1.80880 D36 1.18701 0.00020 0.00000 -0.02160 -0.00648 1.18053 D37 -1.76171 0.00019 0.00000 -0.02304 -0.00691 -1.76862 D38 2.97024 0.00005 0.00000 -0.00947 -0.00284 2.96740 D39 0.02152 0.00004 0.00000 -0.01091 -0.00327 0.01825 D40 -0.63232 -0.00014 0.00000 -0.00975 -0.00292 -0.63524 D41 2.70215 -0.00015 0.00000 -0.01119 -0.00335 2.69880 D42 -0.95874 0.00022 0.00000 0.02194 0.00658 -0.95216 D43 1.17863 0.00043 0.00000 0.01675 0.00502 1.18365 D44 -3.09402 -0.00007 0.00000 0.02232 0.00669 -3.08733 D45 -0.95665 0.00014 0.00000 0.01712 0.00513 -0.95152 D46 1.14594 -0.00037 0.00000 0.02379 0.00713 1.15306 D47 -2.99988 -0.00016 0.00000 0.01860 0.00557 -2.99431 D48 2.92836 0.00005 0.00000 -0.02656 -0.00797 2.92039 D49 -1.34661 0.00007 0.00000 -0.02659 -0.00798 -1.35459 D50 0.75237 -0.00021 0.00000 -0.02482 -0.00744 0.74492 D51 1.13035 -0.00046 0.00000 -0.03365 -0.01010 1.12026 D52 3.13857 -0.00044 0.00000 -0.03368 -0.01010 3.12847 D53 -1.04564 -0.00072 0.00000 -0.03191 -0.00957 -1.05521 D54 0.69205 -0.00004 0.00000 -0.02680 -0.00804 0.68401 D55 2.70026 -0.00001 0.00000 -0.02683 -0.00804 2.69222 D56 -1.48394 -0.00029 0.00000 -0.02506 -0.00751 -1.49146 D57 -0.65369 -0.00012 0.00000 -0.02739 -0.00822 -0.66191 D58 1.35452 -0.00009 0.00000 -0.02741 -0.00822 1.34630 D59 -2.82969 -0.00037 0.00000 -0.02564 -0.00769 -2.83738 D60 -1.00652 0.00055 0.00000 0.02841 0.00853 -0.99799 D61 -2.87190 0.00048 0.00000 0.02376 0.00714 -2.86477 D62 -0.04813 0.00037 0.00000 -0.02113 -0.00634 -0.05447 D63 1.76041 -0.00117 0.00000 -0.00059 -0.00018 1.76023 D64 -2.04481 -0.00042 0.00000 -0.01376 -0.00413 -2.04894 D65 0.00941 0.00096 0.00000 -0.02581 -0.00774 0.00167 D66 1.81795 -0.00058 0.00000 -0.00527 -0.00158 1.81637 D67 -1.98727 0.00016 0.00000 -0.01844 -0.00553 -1.99280 D68 1.87477 0.00049 0.00000 -0.02111 -0.00633 1.86845 D69 -2.59987 -0.00104 0.00000 -0.00056 -0.00017 -2.60004 D70 -0.12190 -0.00030 0.00000 -0.01374 -0.00412 -0.12602 D71 1.88738 0.00007 0.00000 0.00896 0.00268 1.89005 D72 3.11905 -0.00238 0.00000 0.01206 0.00362 3.12267 D73 -0.02243 0.00058 0.00000 0.01175 0.00353 -0.01890 D74 -0.22590 -0.00044 0.00000 -0.02239 -0.00668 -0.23258 D75 1.28541 0.00239 0.00000 -0.02155 -0.00643 1.27898 D76 -1.86953 -0.00034 0.00000 0.01543 0.00463 -1.86489 D77 0.22147 -0.00006 0.00000 0.01138 0.00341 0.22488 D78 2.82097 0.00084 0.00000 -0.00019 -0.00006 2.82092 D79 -0.22870 -0.00003 0.00000 0.04977 0.01494 -0.21376 D80 1.93335 0.00012 0.00000 0.05973 0.01791 1.95126 D81 -2.33203 0.00017 0.00000 0.05830 0.01749 -2.31455 D82 -2.41318 -0.00015 0.00000 0.05169 0.01552 -2.39767 D83 -0.25114 0.00000 0.00000 0.06166 0.01849 -0.23264 D84 1.76667 0.00005 0.00000 0.06023 0.01807 1.78473 D85 1.85067 -0.00016 0.00000 0.05159 0.01548 1.86616 D86 -2.27047 -0.00001 0.00000 0.06156 0.01846 -2.25201 D87 -0.25266 0.00004 0.00000 0.06013 0.01803 -0.23463 D88 0.27050 0.00069 0.00000 0.02329 0.00691 0.27740 D89 -1.90858 0.00017 0.00000 0.01345 0.00400 -1.90458 D90 2.31239 0.00009 0.00000 0.01653 0.00491 2.31730 D91 -1.89253 -0.00021 0.00000 -0.00653 -0.00196 -1.89449 D92 0.14550 -0.00061 0.00000 -0.00563 -0.00169 0.14381 D93 2.15475 -0.00024 0.00000 -0.00578 -0.00174 2.15302 D94 1.83814 0.00007 0.00000 -0.00375 -0.00112 1.83702 D95 -0.21220 0.00041 0.00000 -0.00272 -0.00082 -0.21301 D96 -2.23902 0.00010 0.00000 -0.00225 -0.00068 -2.23969 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.039258 0.001800 NO RMS Displacement 0.006133 0.001200 NO Predicted change in Energy=-9.521341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699935 0.789084 1.388546 2 6 0 -1.126311 1.335977 0.192125 3 6 0 -0.872038 -1.350937 0.333353 4 6 0 -0.541537 -0.612633 1.459336 5 1 0 -0.318936 1.418519 2.188101 6 1 0 -0.012971 -1.060931 2.294480 7 6 0 0.552698 0.759830 -1.020922 8 1 0 0.519025 1.846773 -1.076272 9 6 0 0.595544 -0.623910 -0.950442 10 1 0 0.238788 -1.331513 -1.692877 11 1 0 -0.617001 -2.410008 0.277819 12 1 0 -1.107485 2.419417 0.059480 13 6 0 -2.049493 -0.916424 -0.510421 14 1 0 -2.066553 -1.443043 -1.481792 15 1 0 -2.973948 -1.237402 0.016909 16 6 0 -2.085018 0.609951 -0.721466 17 1 0 -1.880681 0.863701 -1.779905 18 1 0 -3.110763 0.985462 -0.523012 19 6 0 2.454280 -0.050068 0.272591 20 1 0 2.318746 -0.126289 1.360762 21 8 0 1.801152 1.114064 -0.218543 22 8 0 1.759118 -1.146631 -0.367483 23 1 0 3.494826 -0.058735 -0.080417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382864 0.000000 3 C 2.392225 2.702611 0.000000 4 C 1.412413 2.396845 1.386420 0.000000 5 H 1.086571 2.154667 3.378742 2.169385 0.000000 6 H 2.171449 3.377068 2.160583 1.085274 2.500521 7 C 2.715784 2.150000 2.884315 3.038533 3.389904 8 H 2.946167 2.139363 3.761310 3.688194 3.397310 9 C 3.024183 2.848052 2.080984 2.664603 3.854640 10 H 3.856592 3.540089 2.310827 3.325979 4.789125 11 H 3.387445 3.781420 1.090761 2.152262 4.289014 12 H 2.142545 1.091692 3.787613 3.387214 2.480853 13 C 2.887237 2.533603 1.512335 2.499232 3.965956 14 H 3.884441 3.377722 2.174880 3.415478 4.970998 15 H 3.340534 3.172813 2.128627 2.896128 4.337866 16 C 2.530355 1.510258 2.535556 2.938187 3.498344 17 H 3.382132 2.163567 3.223018 3.803361 4.300226 18 H 3.082971 2.138301 3.347239 3.617255 3.915606 19 C 3.449436 3.840342 3.572163 3.271050 3.676501 20 H 3.154538 3.920759 3.568814 2.903010 3.166747 21 O 2.990616 2.964445 3.677875 3.359308 3.221709 22 O 3.588534 3.847363 2.730549 2.985873 4.174843 23 H 4.524673 4.834708 4.572799 4.355441 4.676883 6 7 8 9 10 6 H 0.000000 7 C 3.824532 0.000000 8 H 4.483272 1.088873 0.000000 9 C 3.330284 1.386196 2.475069 0.000000 10 H 4.004449 2.218958 3.249652 1.085903 0.000000 11 H 2.500356 3.619778 4.609154 2.483754 2.403990 12 H 4.278552 2.584126 2.064797 3.630715 4.353468 13 C 3.469261 3.137170 3.814804 2.697296 2.608972 14 H 4.315489 3.453335 4.203874 2.835502 2.317670 15 H 3.739767 4.183690 4.786235 3.748788 3.640590 16 C 4.022581 2.658887 2.904592 2.959773 3.180094 17 H 4.877824 2.551112 2.687028 3.005443 3.052653 18 H 4.660719 3.704020 3.771381 4.063187 4.237505 19 C 3.346223 2.438263 3.026987 2.297826 3.227006 20 H 2.679979 3.094601 3.615398 2.925528 3.886322 21 O 3.786414 1.525756 1.707750 2.238240 3.255070 22 O 3.199014 2.348835 3.316728 1.402492 2.025402 23 H 4.353064 3.195421 3.671250 3.079318 3.849905 11 12 13 14 15 11 H 0.000000 12 H 4.859176 0.000000 13 C 2.214532 3.512834 0.000000 14 H 2.476379 4.267779 1.105071 0.000000 15 H 2.645426 4.105828 1.111630 1.764018 0.000000 16 C 3.503398 2.199912 1.541306 2.189343 2.179016 17 H 4.067959 2.530104 2.192928 2.333343 2.972946 18 H 4.288286 2.531531 2.177986 2.811987 2.291584 19 C 3.873256 4.339348 4.652704 5.045411 5.562445 20 H 3.873854 4.462400 4.817380 5.389323 5.572533 21 O 4.302664 3.200221 4.362974 4.805594 5.327890 22 O 2.767395 4.595260 3.818239 3.995661 4.749517 23 H 4.750151 5.228965 5.626722 5.899923 6.575999 16 17 18 19 20 16 C 0.000000 17 H 1.107446 0.000000 18 H 1.110201 1.762869 0.000000 19 C 4.693506 4.882581 5.716206 0.000000 20 H 4.926546 5.336577 5.853560 1.099225 0.000000 21 O 3.950870 4.007047 4.923022 1.422319 2.073785 22 O 4.241258 4.391413 5.318435 1.447548 2.083533 23 H 5.656212 5.712724 6.702241 1.098829 1.861377 21 22 23 21 O 0.000000 22 O 2.265985 0.000000 23 H 2.064720 2.068479 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706558 0.848767 1.387710 2 6 0 -1.127595 1.354838 0.171596 3 6 0 -0.880797 -1.326176 0.406890 4 6 0 -0.552050 -0.550037 1.507660 5 1 0 -0.326532 1.504640 2.166201 6 1 0 -0.027386 -0.970375 2.359636 7 6 0 0.553859 0.732721 -1.015073 8 1 0 0.523203 1.817167 -1.108244 9 6 0 0.592864 -0.647839 -0.896444 10 1 0 0.236691 -1.379909 -1.615053 11 1 0 -0.628343 -2.387169 0.389020 12 1 0 -1.105509 2.432967 0.001475 13 6 0 -2.054351 -0.918295 -0.455409 14 1 0 -2.069611 -1.478290 -1.407960 15 1 0 -2.981358 -1.218458 0.079643 16 6 0 -2.085203 0.599913 -0.719445 17 1 0 -1.876748 0.816238 -1.785366 18 1 0 -3.110608 0.984647 -0.537593 19 6 0 2.449086 -0.036503 0.312156 20 1 0 2.309799 -0.074545 1.401857 21 8 0 1.800605 1.111494 -0.221294 22 8 0 1.753160 -1.152898 -0.291784 23 1 0 3.490753 -0.060020 -0.036845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9726063 1.0692806 0.9866053 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0581506768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003610 -0.000033 -0.000758 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371088436598E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0010 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 -0.000173516 -0.000191236 0.000019388 2 6 -0.011062244 0.004135046 0.007708637 3 6 -0.004985347 -0.002557002 0.004599142 4 6 -0.000034929 0.000436915 0.000244845 5 1 0.000029011 -0.000014075 -0.000028734 6 1 -0.000075762 -0.000012113 0.000031086 7 6 0.065877373 0.001837084 0.056506977 8 1 -0.029731859 -0.002336649 -0.035788263 9 6 -0.018354289 -0.000352791 -0.032401064 10 1 0.000083448 -0.000163605 -0.000373502 11 1 0.000048872 0.000006650 -0.000002277 12 1 0.000102469 -0.000060079 -0.000195752 13 6 -0.000200823 0.000040394 -0.000697134 14 1 0.000099877 0.000080566 -0.000059242 15 1 0.000005569 -0.000063578 -0.000069094 16 6 -0.000192251 -0.000282180 0.000807049 17 1 -0.000810676 -0.000287555 -0.000276813 18 1 0.000133943 0.000068708 0.000315714 19 6 -0.000050976 -0.000059953 -0.000181683 20 1 -0.000004818 0.000007856 -0.000015350 21 8 -0.000587252 -0.000409208 -0.000189035 22 8 -0.000084236 0.000185720 0.000070120 23 1 -0.000031585 -0.000008915 -0.000025015 ------------------------------------------------------------------- Cartesian Forces: Max 0.065877373 RMS 0.012824463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008882048 RMS 0.000977467 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01525 0.00218 0.00401 0.00678 0.00935 Eigenvalues --- 0.01191 0.01381 0.01458 0.01605 0.01883 Eigenvalues --- 0.01949 0.02167 0.02318 0.02506 0.02711 Eigenvalues --- 0.02940 0.03301 0.03787 0.04066 0.04454 Eigenvalues --- 0.04812 0.05096 0.05339 0.05544 0.05731 Eigenvalues --- 0.06346 0.06667 0.06914 0.07276 0.07555 Eigenvalues --- 0.08546 0.08896 0.09953 0.10115 0.10448 Eigenvalues --- 0.10749 0.12803 0.19319 0.20822 0.22124 Eigenvalues --- 0.22637 0.23127 0.24011 0.24791 0.25118 Eigenvalues --- 0.25160 0.26287 0.26657 0.26882 0.27619 Eigenvalues --- 0.28113 0.29288 0.31121 0.32407 0.32792 Eigenvalues --- 0.34924 0.35919 0.42621 0.54839 0.55562 Eigenvalues --- 0.616761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D60 D65 D66 R5 1 0.43746 -0.40233 0.40047 0.34815 0.34031 A27 D72 D75 R17 A25 1 0.25389 0.19784 -0.14476 0.08978 0.08217 RFO step: Lambda0=8.671270623D-09 Lambda=-2.27385821D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.26D+00 SP=-6.59D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.26D+00 SP=-7.03D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-7.47D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-7.92D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 113 Max:0.196812E-02 RMS: 242.832 Conv:0.125617E-02 Iteration 1 RMS(Cart)= 0.01011549 RMS(Int)= 0.00028715 New curvilinear step failed, DQL= 6.28D+00 SP=-1.61D-01. ITry= 5 IFail=1 DXMaxC= 6.81D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-8.80D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-9.24D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 125 Max:0.984061E-03 RMS: 121.416 Conv:0.628087E-03 Iteration 1 RMS(Cart)= 0.00505826 RMS(Int)= 0.00014038 New curvilinear step failed, DQL= 6.28D+00 SP=-1.36D-01. ITry= 8 IFail=1 DXMaxC= 3.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.28D+00 SP=-1.01D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00168871 RMS(Int)= 0.00019448 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00002150 SLEqS3 Cycle: 691 Max:0.106377E-06 RMS:0.188838E-07 Conv:0.461143E-11 SLEqS3 Cycle: 691 Max:0.293971E-05 RMS:0.542261E-06 Conv:0.461143E-11 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000033 ITry=10 IFail=0 DXMaxC= 1.13D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61323 0.00002 0.00000 0.00240 0.00024 2.61348 R2 2.66907 0.00047 0.00000 -0.00273 -0.00027 2.66880 R3 2.05332 -0.00002 0.00000 -0.00006 0.00000 2.05332 R4 4.06291 0.00888 0.00000 0.00000 0.00000 4.06291 R5 4.04281 0.00319 0.00000 0.00378 0.00033 4.04314 R6 2.06300 -0.00003 0.00000 -0.00071 -0.00007 2.06293 R7 2.85397 0.00003 0.00000 -0.00117 -0.00011 2.85386 R8 2.61995 0.00086 0.00000 0.00286 0.00029 2.62024 R9 3.93249 0.00587 0.00000 0.00000 0.00000 3.93249 R10 4.36683 0.00249 0.00000 0.02362 0.00237 4.36920 R11 2.06124 0.00001 0.00000 0.00007 0.00001 2.06125 R12 2.85790 0.00062 0.00000 -0.00015 0.00000 2.85790 R13 2.05087 -0.00001 0.00000 0.00000 0.00000 2.05087 R14 2.05767 0.00073 0.00000 0.00128 0.00016 2.05783 R15 2.61953 -0.00035 0.00000 0.00301 0.00030 2.61983 R16 2.88326 -0.00068 0.00000 -0.00414 -0.00039 2.88288 R17 5.07775 0.00098 0.00000 0.12213 0.01219 5.08993 R18 2.05206 -0.00076 0.00000 0.00017 0.00001 2.05207 R19 2.65033 -0.00012 0.00000 0.00076 0.00008 2.65040 R20 2.08828 0.00001 0.00000 0.00031 0.00004 2.08832 R21 2.10068 -0.00002 0.00000 -0.00044 -0.00004 2.10063 R22 2.91265 0.00024 0.00000 0.00023 0.00002 2.91267 R23 2.09277 0.00043 0.00000 -0.00108 -0.00009 2.09268 R24 2.09798 -0.00004 0.00000 0.00109 0.00012 2.09810 R25 2.07724 -0.00002 0.00000 -0.00009 0.00000 2.07723 R26 2.68779 -0.00017 0.00000 0.00072 0.00010 2.68790 R27 2.73547 -0.00031 0.00000 -0.00131 -0.00015 2.73532 R28 2.07649 -0.00002 0.00000 -0.00006 0.00000 2.07648 A1 2.06057 -0.00004 0.00000 -0.00162 -0.00016 2.06041 A2 2.11257 0.00009 0.00000 0.00019 0.00002 2.11259 A3 2.09289 -0.00005 0.00000 0.00115 0.00011 2.09300 A4 1.71265 0.00018 0.00000 -0.00196 -0.00020 1.71245 A5 1.95007 -0.00004 0.00000 -0.00763 -0.00076 1.94931 A6 2.08552 0.00022 0.00000 0.00326 0.00032 2.08584 A7 2.12819 -0.00022 0.00000 -0.00909 -0.00090 2.12728 A8 1.75578 -0.00013 0.00000 -0.00945 -0.00094 1.75484 A9 1.59641 -0.00029 0.00000 0.02290 0.00229 1.59869 A10 1.24268 0.00048 0.00000 -0.00935 -0.00094 1.24174 A11 1.81763 -0.00042 0.00000 0.02876 0.00287 1.82050 A12 1.99824 0.00008 0.00000 0.00116 0.00012 1.99835 A13 1.71820 0.00039 0.00000 0.00622 0.00062 1.71882 A14 2.20565 -0.00013 0.00000 0.00411 0.00041 2.20606 A15 2.09748 0.00028 0.00000 -0.00135 -0.00013 2.09734 A16 2.07798 -0.00065 0.00000 0.00128 0.00012 2.07810 A17 1.71420 -0.00048 0.00000 -0.00228 -0.00023 1.71397 A18 1.67549 0.00030 0.00000 -0.00407 -0.00040 1.67509 A19 1.42136 -0.00020 0.00000 0.00402 0.00040 1.42176 A20 1.45316 0.00068 0.00000 -0.00819 -0.00081 1.45235 A21 2.01817 0.00028 0.00000 0.00001 0.00001 2.01818 A22 2.04998 0.00042 0.00000 0.00098 0.00010 2.05008 A23 2.09802 -0.00014 0.00000 0.00087 0.00009 2.09811 A24 2.11893 -0.00027 0.00000 -0.00165 -0.00017 2.11877 A25 1.83688 -0.00057 0.00000 -0.00148 -0.00013 1.83675 A26 1.85467 0.00019 0.00000 -0.00055 -0.00006 1.85461 A27 3.14157 -0.00295 0.00000 0.00025 0.00001 3.14159 A28 1.39009 0.00070 0.00000 0.00030 0.00006 1.39015 A29 1.75151 0.00016 0.00000 -0.00037 -0.00006 1.75144 A30 0.90341 -0.00025 0.00000 -0.01847 -0.00183 0.90157 A31 1.24054 0.00166 0.00000 0.00562 0.00058 1.24113 A32 1.93726 -0.00006 0.00000 -0.00040 -0.00006 1.93720 A33 1.77058 0.00068 0.00000 -0.00330 -0.00033 1.77025 A34 2.22126 0.00064 0.00000 -0.00270 -0.00028 2.22098 A35 2.00295 -0.00013 0.00000 -0.00161 -0.00013 2.00282 A36 1.89008 -0.00007 0.00000 -0.00128 -0.00014 1.88994 A37 1.94500 -0.00005 0.00000 -0.00083 -0.00008 1.94491 A38 1.87533 0.00006 0.00000 0.00099 0.00010 1.87543 A39 1.95937 -0.00003 0.00000 -0.00042 -0.00003 1.95934 A40 1.84060 0.00001 0.00000 -0.00005 0.00000 1.84060 A41 1.92967 0.00022 0.00000 -0.00017 -0.00002 1.92965 A42 1.90894 -0.00023 0.00000 0.00057 0.00005 1.90899 A43 1.95909 0.00050 0.00000 0.00456 0.00044 1.95953 A44 1.92930 -0.00002 0.00000 0.00495 0.00051 1.92981 A45 1.89207 -0.00049 0.00000 -0.00738 -0.00074 1.89133 A46 1.93213 -0.00029 0.00000 -0.00182 -0.00018 1.93195 A47 1.90899 0.00016 0.00000 -0.00202 -0.00019 1.90879 A48 1.83778 0.00010 0.00000 0.00124 0.00012 1.83789 A49 1.56913 0.00044 0.00000 -0.02657 -0.00268 1.56646 A50 1.91981 -0.00018 0.00000 -0.00093 -0.00009 1.91972 A51 1.90286 -0.00026 0.00000 0.00124 0.00012 1.90297 A52 2.01999 0.00002 0.00000 0.00021 0.00002 2.02001 A53 1.82018 -0.00001 0.00000 -0.00034 -0.00004 1.82014 A54 1.90749 0.00018 0.00000 -0.00025 -0.00001 1.90748 A55 1.88256 0.00025 0.00000 0.00004 0.00000 1.88255 A56 1.94691 0.00003 0.00000 0.00170 0.00018 1.94709 A57 1.87537 0.00001 0.00000 0.00013 0.00001 1.87538 D1 -1.10577 0.00005 0.00000 -0.00700 -0.00070 -1.10646 D2 -1.57842 0.00064 0.00000 -0.00949 -0.00095 -1.57937 D3 -2.97521 0.00002 0.00000 0.00447 0.00045 -2.97476 D4 0.58481 -0.00023 0.00000 0.01719 0.00171 0.58653 D5 1.83766 0.00006 0.00000 -0.00850 -0.00084 1.83682 D6 1.36502 0.00064 0.00000 -0.01099 -0.00110 1.36391 D7 -0.03178 0.00002 0.00000 0.00298 0.00030 -0.03147 D8 -2.75494 -0.00023 0.00000 0.01569 0.00157 -2.75338 D9 -0.03948 0.00030 0.00000 0.00825 0.00083 -0.03864 D10 2.91209 0.00031 0.00000 0.00925 0.00093 2.91302 D11 -2.98522 0.00028 0.00000 0.00983 0.00099 -2.98423 D12 -0.03366 0.00029 0.00000 0.01083 0.00109 -0.03256 D13 1.03760 -0.00026 0.00000 0.01315 0.00130 1.03891 D14 -0.81029 -0.00029 0.00000 0.01433 0.00145 -0.80884 D15 -3.11306 -0.00001 0.00000 0.01328 0.00131 -3.11175 D16 1.32223 -0.00004 0.00000 0.01445 0.00145 1.32368 D17 -1.10146 -0.00001 0.00000 0.01838 0.00182 -1.09964 D18 -2.94936 -0.00004 0.00000 0.01956 0.00196 -2.94739 D19 2.50426 -0.00032 0.00000 0.02147 0.00215 2.50641 D20 -1.77011 0.00006 0.00000 0.02385 0.00238 -1.76773 D21 0.17519 0.00033 0.00000 0.01614 0.00161 0.17680 D22 -0.41907 0.00001 0.00000 -0.04448 -0.00445 -0.42351 D23 -2.58566 0.00003 0.00000 -0.04914 -0.00491 -2.59057 D24 1.69149 0.00019 0.00000 -0.04910 -0.00491 1.68658 D25 1.33537 0.00000 0.00000 -0.03347 -0.00336 1.33202 D26 -0.83122 0.00002 0.00000 -0.03813 -0.00382 -0.83504 D27 -2.83725 0.00018 0.00000 -0.03809 -0.00382 -2.84107 D28 1.80398 -0.00064 0.00000 -0.03443 -0.00344 1.80055 D29 -0.36261 -0.00062 0.00000 -0.03909 -0.00390 -0.36652 D30 -2.36864 -0.00046 0.00000 -0.03906 -0.00390 -2.37254 D31 3.12168 -0.00027 0.00000 -0.03297 -0.00330 3.11838 D32 0.95509 -0.00025 0.00000 -0.03763 -0.00377 0.95132 D33 -1.05095 -0.00009 0.00000 -0.03760 -0.00376 -1.05471 D34 1.14035 0.00032 0.00000 -0.00812 -0.00081 1.13955 D35 -1.80880 0.00029 0.00000 -0.00942 -0.00094 -1.80974 D36 1.18053 0.00022 0.00000 -0.01505 -0.00150 1.17903 D37 -1.76862 0.00019 0.00000 -0.01636 -0.00163 -1.77025 D38 2.96740 0.00008 0.00000 -0.00728 -0.00072 2.96668 D39 0.01825 0.00005 0.00000 -0.00859 -0.00086 0.01740 D40 -0.63524 -0.00009 0.00000 -0.00740 -0.00074 -0.63598 D41 2.69880 -0.00012 0.00000 -0.00871 -0.00087 2.69793 D42 -0.95216 0.00019 0.00000 0.01463 0.00145 -0.95071 D43 1.18365 0.00040 0.00000 0.01062 0.00107 1.18472 D44 -3.08733 -0.00008 0.00000 0.01500 0.00149 -3.08585 D45 -0.95152 0.00014 0.00000 0.01099 0.00111 -0.95041 D46 1.15306 -0.00034 0.00000 0.01630 0.00161 1.15467 D47 -2.99431 -0.00012 0.00000 0.01229 0.00123 -2.99308 D48 2.92039 0.00005 0.00000 -0.02357 -0.00236 2.91803 D49 -1.35459 0.00006 0.00000 -0.02349 -0.00235 -1.35693 D50 0.74492 -0.00019 0.00000 -0.02239 -0.00224 0.74268 D51 1.12026 -0.00043 0.00000 -0.02872 -0.00288 1.11738 D52 3.12847 -0.00041 0.00000 -0.02864 -0.00286 3.12560 D53 -1.05521 -0.00067 0.00000 -0.02754 -0.00276 -1.05797 D54 0.68401 -0.00003 0.00000 -0.02376 -0.00238 0.68163 D55 2.69222 -0.00002 0.00000 -0.02368 -0.00237 2.68985 D56 -1.49146 -0.00027 0.00000 -0.02258 -0.00226 -1.49372 D57 -0.66191 -0.00010 0.00000 -0.02406 -0.00241 -0.66432 D58 1.34630 -0.00008 0.00000 -0.02398 -0.00240 1.34390 D59 -2.83738 -0.00034 0.00000 -0.02288 -0.00229 -2.83967 D60 -0.99799 0.00050 0.00000 0.02479 0.00235 -0.99564 D61 -2.86477 0.00043 0.00000 0.02069 0.00207 -2.86270 D62 -0.05447 0.00036 0.00000 -0.01395 -0.00138 -0.05585 D63 1.76023 -0.00109 0.00000 0.00179 0.00018 1.76040 D64 -2.04894 -0.00038 0.00000 -0.00847 -0.00084 -2.04978 D65 0.00167 0.00090 0.00000 -0.01926 -0.00179 -0.00012 D66 1.81637 -0.00056 0.00000 -0.00352 -0.00023 1.81614 D67 -1.99280 0.00016 0.00000 -0.01379 -0.00125 -1.99404 D68 1.86845 0.00045 0.00000 -0.01511 -0.00151 1.86694 D69 -2.60004 -0.00100 0.00000 0.00063 0.00005 -2.59999 D70 -0.12602 -0.00029 0.00000 -0.00964 -0.00096 -0.12698 D71 1.89005 0.00005 0.00000 0.00821 0.00083 1.89088 D72 3.12267 -0.00231 0.00000 0.01037 0.00102 3.12369 D73 -0.01890 0.00056 0.00000 0.01012 0.00101 -0.01790 D74 -0.23258 -0.00042 0.00000 -0.01992 -0.00198 -0.23456 D75 1.27898 0.00227 0.00000 -0.02115 -0.00210 1.27688 D76 -1.86489 -0.00036 0.00000 0.00963 0.00097 -1.86392 D77 0.22488 -0.00006 0.00000 0.00621 0.00062 0.22550 D78 2.82092 0.00080 0.00000 -0.00269 -0.00026 2.82065 D79 -0.21376 -0.00007 0.00000 0.04351 0.00435 -0.20941 D80 1.95126 0.00006 0.00000 0.05195 0.00520 1.95646 D81 -2.31455 0.00012 0.00000 0.05122 0.00512 -2.30942 D82 -2.39767 -0.00015 0.00000 0.04505 0.00450 -2.39316 D83 -0.23264 -0.00002 0.00000 0.05349 0.00535 -0.22729 D84 1.78473 0.00003 0.00000 0.05276 0.00528 1.79001 D85 1.86616 -0.00016 0.00000 0.04487 0.00449 1.87064 D86 -2.25201 -0.00002 0.00000 0.05330 0.00534 -2.24667 D87 -0.23463 0.00003 0.00000 0.05258 0.00526 -0.22937 D88 0.27740 0.00067 0.00000 0.02071 0.00206 0.27946 D89 -1.90458 0.00024 0.00000 0.01255 0.00125 -1.90333 D90 2.31730 0.00014 0.00000 0.01517 0.00151 2.31880 D91 -1.89449 -0.00020 0.00000 -0.00767 -0.00076 -1.89525 D92 0.14381 -0.00059 0.00000 -0.00684 -0.00068 0.14313 D93 2.15302 -0.00023 0.00000 -0.00708 -0.00071 2.15231 D94 1.83702 0.00007 0.00000 0.00018 0.00002 1.83704 D95 -0.21301 0.00040 0.00000 0.00085 0.00009 -0.21292 D96 -2.23969 0.00009 0.00000 0.00129 0.00012 -2.23957 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.011330 0.001800 NO RMS Displacement 0.001689 0.001200 NO Predicted change in Energy=-2.175721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699906 0.790219 1.387845 2 6 0 -1.126104 1.336388 0.190882 3 6 0 -0.871604 -1.350323 0.333468 4 6 0 -0.541924 -0.611357 1.459444 5 1 0 -0.318691 1.420117 2.186930 6 1 0 -0.014302 -1.059473 2.295284 7 6 0 0.553729 0.760045 -1.020934 8 1 0 0.520674 1.847109 -1.075966 9 6 0 0.595805 -0.623899 -0.950868 10 1 0 0.239389 -1.330843 -1.694102 11 1 0 -0.616073 -2.409314 0.278623 12 1 0 -1.106745 2.419628 0.056973 13 6 0 -2.048776 -0.916749 -0.511184 14 1 0 -2.063613 -1.442129 -1.483284 15 1 0 -2.973360 -1.240025 0.014468 16 6 0 -2.086612 0.609847 -0.720305 17 1 0 -1.886676 0.864822 -1.779239 18 1 0 -3.112075 0.983937 -0.517400 19 6 0 2.454318 -0.051410 0.273099 20 1 0 2.318566 -0.128347 1.361191 21 8 0 1.801406 1.113230 -0.217273 22 8 0 1.759158 -1.147289 -0.367972 23 1 0 3.494924 -0.059930 -0.079729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382992 0.000000 3 C 2.392302 2.702502 0.000000 4 C 1.412268 2.396712 1.386572 0.000000 5 H 1.086570 2.154793 3.378812 2.169322 0.000000 6 H 2.171372 3.377094 2.160621 1.085274 2.500551 7 C 2.715645 2.150002 2.884377 3.038664 3.389278 8 H 2.945709 2.139537 3.761451 3.688019 3.396079 9 C 3.024596 2.848033 2.080985 2.665369 3.854878 10 H 3.857406 3.540036 2.312083 3.327607 4.789744 11 H 3.387390 3.781284 1.090764 2.152320 4.288894 12 H 2.142829 1.091657 3.787383 3.387156 2.481284 13 C 2.887819 2.533939 1.512334 2.499448 3.966605 14 H 3.884129 3.376672 2.174834 3.415461 4.970682 15 H 3.343149 3.175119 2.128686 2.897423 4.340877 16 C 2.529779 1.510198 2.535537 2.937466 3.497727 17 H 3.382959 2.163844 3.225023 3.804805 4.300864 18 H 3.079942 2.137748 3.345513 3.613663 3.912371 19 C 3.449657 3.840855 3.571075 3.270844 3.676645 20 H 3.155257 3.921839 3.567439 2.902646 3.167761 21 O 2.989533 2.964238 3.676600 3.358092 3.220122 22 O 3.589405 3.847819 2.730229 2.986913 4.175710 23 H 4.524724 4.834959 4.571915 4.355372 4.676744 6 7 8 9 10 6 H 0.000000 7 C 3.824998 0.000000 8 H 4.483275 1.088959 0.000000 9 C 3.331586 1.386355 2.475314 0.000000 10 H 4.006645 2.218958 3.249707 1.085909 0.000000 11 H 2.500224 3.619685 4.609148 2.483547 2.405527 12 H 4.278740 2.583268 2.063934 3.630080 4.352514 13 C 3.469253 3.137597 3.815753 2.696830 2.608921 14 H 4.315516 3.451639 4.202801 2.832926 2.315307 15 H 3.740420 4.184817 4.788290 3.748390 3.639947 16 C 4.021800 2.661642 2.907792 2.961529 3.181956 17 H 4.879594 2.557652 2.693477 3.010848 3.057507 18 H 4.656492 3.706993 3.775438 4.064654 4.239711 19 C 3.346567 2.438283 3.027100 2.297806 3.226878 20 H 2.679888 3.094901 3.615879 2.925593 3.886359 21 O 3.785549 1.525552 1.707691 2.238136 3.254906 22 O 3.200907 2.348902 3.316854 1.402532 2.025342 23 H 4.353670 3.195130 3.670892 3.079259 3.849666 11 12 13 14 15 11 H 0.000000 12 H 4.858865 0.000000 13 C 2.214538 3.513067 0.000000 14 H 2.476921 4.266281 1.105090 0.000000 15 H 2.644582 4.108421 1.111608 1.764015 0.000000 16 C 3.503666 2.199910 1.541318 2.189354 2.179046 17 H 4.070528 2.529306 2.192770 2.332578 2.971305 18 H 4.286938 2.532284 2.177902 2.813895 2.290881 19 C 3.871310 4.339806 4.652071 5.042884 5.562318 20 H 3.871287 4.463846 4.816746 5.387072 5.572609 21 O 4.300981 3.199880 4.362465 4.803229 5.328218 22 O 2.766318 4.595311 3.817593 3.993047 4.748851 23 H 4.748507 5.228982 5.626091 5.897268 6.575728 16 17 18 19 20 16 C 0.000000 17 H 1.107398 0.000000 18 H 1.110265 1.762961 0.000000 19 C 4.695121 4.888334 5.716780 0.000000 20 H 4.927793 5.341605 5.853046 1.099223 0.000000 21 O 3.952609 4.012904 4.924337 1.422373 2.073769 22 O 4.242831 4.396860 5.319152 1.447471 2.083551 23 H 5.657957 5.718839 6.703257 1.098827 1.861383 21 22 23 21 O 0.000000 22 O 2.265931 0.000000 23 H 2.064758 2.068409 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706860 0.851885 1.385619 2 6 0 -1.128151 1.354907 0.168183 3 6 0 -0.879670 -1.325316 0.409381 4 6 0 -0.552008 -0.546457 1.508744 5 1 0 -0.326859 1.509737 2.162448 6 1 0 -0.027953 -0.964848 2.362052 7 6 0 0.554293 0.731502 -1.016408 8 1 0 0.523665 1.815902 -1.111116 9 6 0 0.593281 -0.649049 -0.895831 10 1 0 0.237743 -1.381908 -1.613960 11 1 0 -0.626163 -2.386100 0.393980 12 1 0 -1.106126 2.432508 -0.005041 13 6 0 -2.053274 -0.920508 -0.454297 14 1 0 -2.066137 -1.480932 -1.406654 15 1 0 -2.980178 -1.222605 0.079800 16 6 0 -2.087287 0.597525 -0.719020 17 1 0 -1.883488 0.813352 -1.785891 18 1 0 -3.112607 0.980766 -0.533186 19 6 0 2.449110 -0.035975 0.312452 20 1 0 2.309772 -0.072946 1.402180 21 8 0 1.800162 1.111297 -0.222130 22 8 0 1.753704 -1.153125 -0.290505 23 1 0 3.490803 -0.059382 -0.036475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9727544 1.0691578 0.9864336 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0479493407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000888 -0.000021 -0.000201 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370870479446E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0010 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 -0.000152111 -0.000169140 0.000008861 2 6 -0.010978170 0.004084034 0.007683700 3 6 -0.004899243 -0.002492126 0.004516924 4 6 -0.000032889 0.000389318 0.000213290 5 1 0.000028989 -0.000014497 -0.000028314 6 1 -0.000065811 -0.000009625 0.000026511 7 6 0.065620494 0.001750389 0.056611192 8 1 -0.029717040 -0.002344088 -0.035833894 9 6 -0.018405568 -0.000314190 -0.032350148 10 1 0.000061541 -0.000166561 -0.000349810 11 1 0.000042203 0.000007069 -0.000000439 12 1 0.000092676 -0.000056980 -0.000176221 13 6 -0.000174646 0.000036977 -0.000657344 14 1 0.000092743 0.000077768 -0.000053043 15 1 0.000005348 -0.000062945 -0.000067884 16 6 -0.000181277 -0.000262884 0.000739705 17 1 -0.000742285 -0.000268472 -0.000249946 18 1 0.000127697 0.000065401 0.000284365 19 6 -0.000056888 -0.000042722 -0.000179531 20 1 -0.000005888 0.000007961 -0.000015834 21 8 -0.000535034 -0.000372479 -0.000169058 22 8 -0.000096779 0.000164471 0.000069858 23 1 -0.000028063 -0.000006680 -0.000022939 ------------------------------------------------------------------- Cartesian Forces: Max 0.065620494 RMS 0.012809514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008786972 RMS 0.000964475 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01525 0.00214 0.00396 0.00678 0.00936 Eigenvalues --- 0.01191 0.01382 0.01457 0.01605 0.01882 Eigenvalues --- 0.01948 0.02168 0.02319 0.02506 0.02711 Eigenvalues --- 0.02939 0.03299 0.03786 0.04066 0.04453 Eigenvalues --- 0.04811 0.05095 0.05339 0.05542 0.05731 Eigenvalues --- 0.06344 0.06666 0.06914 0.07276 0.07554 Eigenvalues --- 0.08546 0.08896 0.09952 0.10115 0.10448 Eigenvalues --- 0.10749 0.12805 0.19317 0.20820 0.22124 Eigenvalues --- 0.22635 0.23127 0.24011 0.24789 0.25118 Eigenvalues --- 0.25160 0.26287 0.26657 0.26883 0.27619 Eigenvalues --- 0.28113 0.29287 0.31121 0.32408 0.32793 Eigenvalues --- 0.34923 0.35919 0.42618 0.54839 0.55563 Eigenvalues --- 0.616771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D60 D65 D66 R5 1 0.43759 -0.40261 0.40071 0.34817 0.34029 A27 D72 D75 R17 A31 1 0.25385 0.19767 -0.14435 0.08880 -0.08246 RFO step: Lambda0=7.926940001D-09 Lambda=-2.00183742D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01600817 RMS(Int)= 0.00054112 New curvilinear step failed, DQL= 6.28D+00 SP=-1.09D-01. ITry= 1 IFail=1 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01440767 RMS(Int)= 0.00048009 New curvilinear step failed, DQL= 6.28D+00 SP=-5.24D-02. ITry= 2 IFail=1 DXMaxC= 9.67D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01280714 RMS(Int)= 0.00042133 New curvilinear step failed, DQL= 6.28D+00 SP=-5.46D-02. ITry= 3 IFail=1 DXMaxC= 8.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01120656 RMS(Int)= 0.00036460 New curvilinear step failed, DQL= 6.28D+00 SP=-1.05D-01. ITry= 4 IFail=1 DXMaxC= 7.52D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00960592 RMS(Int)= 0.00030962 New curvilinear step failed, DQL= 6.28D+00 SP=-1.03D-01. ITry= 5 IFail=1 DXMaxC= 6.45D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00800521 RMS(Int)= 0.00025612 SLEqS3 Cycle: 70 Max:0.315791E-03 RMS: 11.3658 Conv:0.591854E-04 New curvilinear step failed, DQL= 6.28D+00 SP=-9.80D-02. ITry= 6 IFail=1 DXMaxC= 5.37D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00640440 RMS(Int)= 0.00020380 SLEqS3 Cycle: 71 Max:0.252970E-03 RMS: 7.28268 Conv:0.378821E-04 New curvilinear step failed, DQL= 6.28D+00 SP=-1.04D-01. ITry= 7 IFail=1 DXMaxC= 4.30D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00480349 RMS(Int)= 0.00015235 New curvilinear step failed, DQL= 6.28D+00 SP=-1.01D-01. ITry= 8 IFail=1 DXMaxC= 3.23D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00320246 RMS(Int)= 0.00010145 SLEqS3 Cycle: 223 Max:0.148119E-04 RMS:0.300872E-05 Conv:0.947007E-05 New curvilinear step failed, DQL= 6.28D+00 SP=-1.05D-01. ITry= 9 IFail=1 DXMaxC= 2.15D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00160130 RMS(Int)= 0.00005077 SLEqS3 Cycle: 65 Max:0.801993E-04 RMS:0.238308E-04 Conv:0.236623E-05 Iteration 2 RMS(Cart)= 0.00005157 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 SLEqS3 Cycle: 691 Max:0.134823E-06 RMS:0.270504E-07 Conv:0.371993E-11 SLEqS3 Cycle: 691 Max:0.193212E-05 RMS:0.398344E-06 Conv:0.371993E-11 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000041 ITry=10 IFail=0 DXMaxC= 1.08D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61348 0.00001 0.00000 0.00203 0.00020 2.61367 R2 2.66880 0.00048 0.00000 -0.00247 -0.00025 2.66855 R3 2.05332 -0.00002 0.00000 -0.00007 -0.00001 2.05331 R4 4.06291 0.00879 0.00000 0.00000 0.00000 4.06291 R5 4.04314 0.00316 0.00000 0.00352 0.00034 4.04347 R6 2.06293 -0.00003 0.00000 -0.00073 -0.00007 2.06286 R7 2.85386 0.00004 0.00000 -0.00096 -0.00009 2.85377 R8 2.62024 0.00082 0.00000 0.00242 0.00024 2.62048 R9 3.93249 0.00578 0.00000 0.00000 0.00000 3.93249 R10 4.36920 0.00243 0.00000 0.02124 0.00212 4.37133 R11 2.06125 0.00000 0.00000 0.00012 0.00001 2.06126 R12 2.85790 0.00059 0.00000 0.00001 0.00000 2.85790 R13 2.05087 -0.00001 0.00000 0.00004 0.00000 2.05087 R14 2.05783 0.00072 0.00000 0.00172 0.00017 2.05800 R15 2.61983 -0.00038 0.00000 0.00305 0.00030 2.62013 R16 2.88288 -0.00063 0.00000 -0.00409 -0.00041 2.88247 R17 5.08993 0.00092 0.00000 0.11687 0.01168 5.10161 R18 2.05207 -0.00074 0.00000 0.00089 0.00009 2.05216 R19 2.65040 -0.00011 0.00000 0.00028 0.00003 2.65043 R20 2.08832 0.00001 0.00000 0.00023 0.00002 2.08834 R21 2.10063 -0.00002 0.00000 -0.00041 -0.00004 2.10059 R22 2.91267 0.00025 0.00000 0.00004 0.00000 2.91267 R23 2.09268 0.00041 0.00000 -0.00090 -0.00009 2.09259 R24 2.09810 -0.00004 0.00000 0.00094 0.00009 2.09819 R25 2.07723 -0.00002 0.00000 -0.00006 -0.00001 2.07722 R26 2.68790 -0.00017 0.00000 0.00061 0.00006 2.68795 R27 2.73532 -0.00029 0.00000 -0.00117 -0.00012 2.73521 R28 2.07648 -0.00002 0.00000 -0.00003 0.00000 2.07648 A1 2.06041 -0.00005 0.00000 -0.00158 -0.00016 2.06025 A2 2.11259 0.00009 0.00000 0.00035 0.00003 2.11263 A3 2.09300 -0.00004 0.00000 0.00097 0.00010 2.09310 A4 1.71245 0.00017 0.00000 -0.00216 -0.00022 1.71223 A5 1.94931 -0.00005 0.00000 -0.00742 -0.00075 1.94857 A6 2.08584 0.00021 0.00000 0.00311 0.00031 2.08615 A7 2.12728 -0.00020 0.00000 -0.00859 -0.00086 2.12643 A8 1.75484 -0.00012 0.00000 -0.00882 -0.00088 1.75396 A9 1.59869 -0.00030 0.00000 0.02161 0.00216 1.60085 A10 1.24174 0.00049 0.00000 -0.00885 -0.00088 1.24086 A11 1.82050 -0.00044 0.00000 0.02721 0.00272 1.82322 A12 1.99835 0.00008 0.00000 0.00116 0.00011 1.99847 A13 1.71882 0.00038 0.00000 0.00580 0.00058 1.71940 A14 2.20606 -0.00012 0.00000 0.00409 0.00041 2.20647 A15 2.09734 0.00027 0.00000 -0.00157 -0.00016 2.09719 A16 2.07810 -0.00063 0.00000 0.00200 0.00020 2.07830 A17 1.71397 -0.00047 0.00000 -0.00203 -0.00020 1.71376 A18 1.67509 0.00028 0.00000 -0.00444 -0.00045 1.67464 A19 1.42176 -0.00019 0.00000 0.00377 0.00038 1.42214 A20 1.45235 0.00066 0.00000 -0.00860 -0.00086 1.45149 A21 2.01818 0.00027 0.00000 -0.00024 -0.00002 2.01816 A22 2.05008 0.00042 0.00000 0.00097 0.00010 2.05017 A23 2.09811 -0.00014 0.00000 0.00062 0.00006 2.09817 A24 2.11877 -0.00027 0.00000 -0.00164 -0.00016 2.11860 A25 1.83675 -0.00057 0.00000 -0.00147 -0.00015 1.83660 A26 1.85461 0.00018 0.00000 -0.00066 -0.00006 1.85455 A27 3.14159 -0.00292 0.00000 0.00008 0.00000 3.14159 A28 1.39015 0.00068 0.00000 0.00039 0.00004 1.39019 A29 1.75144 0.00017 0.00000 -0.00042 -0.00004 1.75140 A30 0.90157 -0.00024 0.00000 -0.01740 -0.00174 0.89983 A31 1.24113 0.00164 0.00000 0.00501 0.00050 1.24163 A32 1.93720 -0.00005 0.00000 -0.00042 -0.00004 1.93715 A33 1.77025 0.00066 0.00000 -0.00342 -0.00034 1.76991 A34 2.22098 0.00063 0.00000 -0.00232 -0.00023 2.22074 A35 2.00282 -0.00013 0.00000 -0.00126 -0.00013 2.00269 A36 1.88994 -0.00006 0.00000 -0.00108 -0.00011 1.88984 A37 1.94491 -0.00006 0.00000 -0.00041 -0.00004 1.94487 A38 1.87543 0.00007 0.00000 0.00087 0.00009 1.87552 A39 1.95934 -0.00002 0.00000 -0.00084 -0.00009 1.95925 A40 1.84060 0.00000 0.00000 -0.00030 -0.00003 1.84057 A41 1.92965 0.00022 0.00000 -0.00020 -0.00002 1.92963 A42 1.90899 -0.00023 0.00000 0.00098 0.00010 1.90908 A43 1.95953 0.00048 0.00000 0.00481 0.00047 1.96001 A44 1.92981 -0.00002 0.00000 0.00541 0.00054 1.93035 A45 1.89133 -0.00047 0.00000 -0.00719 -0.00072 1.89061 A46 1.93195 -0.00027 0.00000 -0.00340 -0.00034 1.93161 A47 1.90879 0.00015 0.00000 -0.00079 -0.00008 1.90872 A48 1.83789 0.00010 0.00000 0.00070 0.00007 1.83796 A49 1.56646 0.00044 0.00000 -0.02579 -0.00258 1.56387 A50 1.91972 -0.00018 0.00000 -0.00100 -0.00010 1.91962 A51 1.90297 -0.00025 0.00000 0.00081 0.00008 1.90306 A52 2.02001 0.00002 0.00000 0.00018 0.00002 2.02003 A53 1.82014 0.00000 0.00000 -0.00006 -0.00001 1.82014 A54 1.90748 0.00017 0.00000 -0.00008 -0.00001 1.90747 A55 1.88255 0.00025 0.00000 0.00015 0.00002 1.88257 A56 1.94709 0.00001 0.00000 0.00154 0.00015 1.94724 A57 1.87538 0.00001 0.00000 0.00000 0.00000 1.87538 D1 -1.10646 0.00005 0.00000 -0.00736 -0.00074 -1.10720 D2 -1.57937 0.00064 0.00000 -0.00978 -0.00098 -1.58035 D3 -2.97476 0.00002 0.00000 0.00353 0.00035 -2.97440 D4 0.58653 -0.00024 0.00000 0.01525 0.00152 0.58805 D5 1.83682 0.00006 0.00000 -0.00882 -0.00088 1.83594 D6 1.36391 0.00064 0.00000 -0.01124 -0.00112 1.36279 D7 -0.03147 0.00002 0.00000 0.00207 0.00021 -0.03127 D8 -2.75338 -0.00024 0.00000 0.01380 0.00138 -2.75200 D9 -0.03864 0.00030 0.00000 0.00869 0.00087 -0.03778 D10 2.91302 0.00031 0.00000 0.00822 0.00082 2.91384 D11 -2.98423 0.00028 0.00000 0.01019 0.00102 -2.98321 D12 -0.03256 0.00029 0.00000 0.00972 0.00097 -0.03159 D13 1.03891 -0.00026 0.00000 0.01240 0.00124 1.04015 D14 -0.80884 -0.00029 0.00000 0.01366 0.00137 -0.80748 D15 -3.11175 -0.00002 0.00000 0.01250 0.00125 -3.11050 D16 1.32368 -0.00005 0.00000 0.01376 0.00137 1.32506 D17 -1.09964 -0.00002 0.00000 0.01737 0.00174 -1.09790 D18 -2.94739 -0.00005 0.00000 0.01863 0.00186 -2.94553 D19 2.50641 -0.00032 0.00000 0.01983 0.00198 2.50840 D20 -1.76773 0.00006 0.00000 0.02217 0.00222 -1.76551 D21 0.17680 0.00032 0.00000 0.01491 0.00149 0.17829 D22 -0.42351 0.00003 0.00000 -0.04259 -0.00426 -0.42777 D23 -2.59057 0.00004 0.00000 -0.04573 -0.00457 -2.59515 D24 1.68658 0.00020 0.00000 -0.04540 -0.00454 1.68205 D25 1.33202 0.00001 0.00000 -0.03260 -0.00326 1.32875 D26 -0.83504 0.00002 0.00000 -0.03574 -0.00358 -0.83862 D27 -2.84107 0.00018 0.00000 -0.03541 -0.00354 -2.84461 D28 1.80055 -0.00063 0.00000 -0.03336 -0.00334 1.79721 D29 -0.36652 -0.00061 0.00000 -0.03650 -0.00365 -0.37017 D30 -2.37254 -0.00045 0.00000 -0.03618 -0.00362 -2.37616 D31 3.11838 -0.00026 0.00000 -0.03199 -0.00320 3.11518 D32 0.95132 -0.00024 0.00000 -0.03513 -0.00352 0.94780 D33 -1.05471 -0.00008 0.00000 -0.03480 -0.00348 -1.05819 D34 1.13955 0.00032 0.00000 -0.00803 -0.00080 1.13874 D35 -1.80974 0.00029 0.00000 -0.00782 -0.00078 -1.81052 D36 1.17903 0.00022 0.00000 -0.01443 -0.00144 1.17759 D37 -1.77025 0.00019 0.00000 -0.01423 -0.00142 -1.77167 D38 2.96668 0.00008 0.00000 -0.00723 -0.00072 2.96596 D39 0.01740 0.00005 0.00000 -0.00702 -0.00070 0.01669 D40 -0.63598 -0.00008 0.00000 -0.00681 -0.00068 -0.63666 D41 2.69793 -0.00011 0.00000 -0.00661 -0.00066 2.69727 D42 -0.95071 0.00018 0.00000 0.01353 0.00135 -0.94936 D43 1.18472 0.00039 0.00000 0.00986 0.00099 1.18571 D44 -3.08585 -0.00008 0.00000 0.01418 0.00142 -3.08443 D45 -0.95041 0.00014 0.00000 0.01051 0.00105 -0.94936 D46 1.15467 -0.00032 0.00000 0.01577 0.00158 1.15625 D47 -2.99308 -0.00011 0.00000 0.01210 0.00121 -2.99187 D48 2.91803 0.00005 0.00000 -0.02411 -0.00241 2.91562 D49 -1.35693 0.00006 0.00000 -0.02417 -0.00242 -1.35935 D50 0.74268 -0.00019 0.00000 -0.02290 -0.00229 0.74039 D51 1.11738 -0.00042 0.00000 -0.02871 -0.00287 1.11451 D52 3.12560 -0.00041 0.00000 -0.02878 -0.00288 3.12273 D53 -1.05797 -0.00066 0.00000 -0.02750 -0.00275 -1.06072 D54 0.68163 -0.00003 0.00000 -0.02423 -0.00242 0.67921 D55 2.68985 -0.00002 0.00000 -0.02429 -0.00243 2.68742 D56 -1.49372 -0.00027 0.00000 -0.02301 -0.00230 -1.49602 D57 -0.66432 -0.00009 0.00000 -0.02409 -0.00241 -0.66673 D58 1.34390 -0.00008 0.00000 -0.02415 -0.00241 1.34149 D59 -2.83967 -0.00033 0.00000 -0.02288 -0.00229 -2.84196 D60 -0.99564 0.00049 0.00000 0.02318 0.00232 -0.99331 D61 -2.86270 0.00042 0.00000 0.01962 0.00195 -2.86075 D62 -0.05585 0.00036 0.00000 -0.01288 -0.00129 -0.05714 D63 1.76040 -0.00108 0.00000 0.00106 0.00010 1.76051 D64 -2.04978 -0.00037 0.00000 -0.00747 -0.00075 -2.05053 D65 -0.00012 0.00088 0.00000 -0.01775 -0.00178 -0.00190 D66 1.81614 -0.00055 0.00000 -0.00381 -0.00039 1.81575 D67 -1.99404 0.00016 0.00000 -0.01234 -0.00125 -1.99529 D68 1.86694 0.00044 0.00000 -0.01417 -0.00141 1.86553 D69 -2.59999 -0.00099 0.00000 -0.00023 -0.00002 -2.60001 D70 -0.12698 -0.00029 0.00000 -0.00876 -0.00088 -0.12786 D71 1.89088 0.00005 0.00000 0.00802 0.00081 1.89169 D72 3.12369 -0.00229 0.00000 0.01005 0.00100 3.12469 D73 -0.01790 0.00055 0.00000 0.00997 0.00100 -0.01690 D74 -0.23456 -0.00041 0.00000 -0.01833 -0.00183 -0.23639 D75 1.27688 0.00224 0.00000 -0.01937 -0.00193 1.27495 D76 -1.86392 -0.00036 0.00000 0.00819 0.00082 -1.86310 D77 0.22550 -0.00005 0.00000 0.00486 0.00049 0.22598 D78 2.82065 0.00079 0.00000 -0.00257 -0.00026 2.82039 D79 -0.20941 -0.00008 0.00000 0.04296 0.00430 -0.20511 D80 1.95646 0.00005 0.00000 0.05100 0.00510 1.96156 D81 -2.30942 0.00010 0.00000 0.04944 0.00494 -2.30448 D82 -2.39316 -0.00016 0.00000 0.04427 0.00443 -2.38874 D83 -0.22729 -0.00003 0.00000 0.05232 0.00523 -0.22206 D84 1.79001 0.00003 0.00000 0.05076 0.00508 1.79509 D85 1.87064 -0.00016 0.00000 0.04417 0.00442 1.87506 D86 -2.24667 -0.00003 0.00000 0.05221 0.00522 -2.24145 D87 -0.22937 0.00003 0.00000 0.05066 0.00507 -0.22430 D88 0.27946 0.00066 0.00000 0.01899 0.00189 0.28135 D89 -1.90333 0.00025 0.00000 0.01132 0.00113 -1.90220 D90 2.31880 0.00015 0.00000 0.01359 0.00136 2.32016 D91 -1.89525 -0.00020 0.00000 -0.00788 -0.00079 -1.89604 D92 0.14313 -0.00058 0.00000 -0.00744 -0.00075 0.14238 D93 2.15231 -0.00022 0.00000 -0.00732 -0.00073 2.15157 D94 1.83704 0.00007 0.00000 0.00115 0.00012 1.83716 D95 -0.21292 0.00039 0.00000 0.00196 0.00020 -0.21272 D96 -2.23957 0.00009 0.00000 0.00201 0.00020 -2.23937 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.010791 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-1.905938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699834 0.791311 1.387191 2 6 0 -1.125899 1.336786 0.189743 3 6 0 -0.871247 -1.349723 0.333617 4 6 0 -0.542325 -0.610146 1.459572 5 1 0 -0.318321 1.421630 2.185797 6 1 0 -0.015520 -1.058080 2.296025 7 6 0 0.554700 0.760246 -1.020917 8 1 0 0.522244 1.847434 -1.075659 9 6 0 0.596018 -0.623898 -0.951220 10 1 0 0.239850 -1.330277 -1.695178 11 1 0 -0.615264 -2.408646 0.279457 12 1 0 -1.106047 2.419829 0.054631 13 6 0 -2.048076 -0.917068 -0.511986 14 1 0 -2.060680 -1.441175 -1.484819 15 1 0 -2.972812 -1.242644 0.011928 16 6 0 -2.088118 0.609740 -0.719150 17 1 0 -1.892386 0.865782 -1.778563 18 1 0 -3.113267 0.982548 -0.512069 19 6 0 2.454337 -0.052651 0.273554 20 1 0 2.318440 -0.130226 1.361578 21 8 0 1.801623 1.112453 -0.216068 22 8 0 1.759115 -1.147924 -0.368347 23 1 0 3.494979 -0.061049 -0.079165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383096 0.000000 3 C 2.392369 2.702383 0.000000 4 C 1.412137 2.396574 1.386700 0.000000 5 H 1.086566 2.154904 3.378860 2.169261 0.000000 6 H 2.171293 3.377091 2.160641 1.085276 2.500559 7 C 2.715475 2.150002 2.884451 3.038793 3.388599 8 H 2.945250 2.139715 3.761607 3.687872 3.394841 9 C 3.024932 2.847995 2.080984 2.666070 3.855006 10 H 3.858127 3.539975 2.313207 3.329089 4.790252 11 H 3.387323 3.781145 1.090770 2.152346 4.288743 12 H 2.143081 1.091620 3.787148 3.387092 2.481689 13 C 2.888458 2.534302 1.512336 2.499705 3.967316 14 H 3.883857 3.375654 2.174816 3.415472 4.970402 15 H 3.345856 3.177445 2.128738 2.898791 4.344005 16 C 2.529224 1.510148 2.535467 2.936738 3.497151 17 H 3.383744 2.164157 3.226839 3.806119 4.301488 18 H 3.077080 2.137207 3.343849 3.610233 3.909348 19 C 3.449819 3.841308 3.570086 3.270691 3.676657 20 H 3.155925 3.922855 3.566228 2.902396 3.168611 21 O 2.988454 2.964017 3.675418 3.356964 3.218494 22 O 3.590123 3.848189 2.729887 2.987829 4.176362 23 H 4.524730 4.835160 4.571105 4.355347 4.676499 6 7 8 9 10 6 H 0.000000 7 C 3.825384 0.000000 8 H 4.483241 1.089048 0.000000 9 C 3.332730 1.386514 2.475562 0.000000 10 H 4.008617 2.219020 3.249830 1.085956 0.000000 11 H 2.500054 3.619623 4.609173 2.483364 2.406924 12 H 4.278896 2.582460 2.063134 3.629468 4.351617 13 C 3.469308 3.137967 3.816640 2.696313 2.608695 14 H 4.315580 3.449881 4.201650 2.830321 2.312788 15 H 3.741222 4.185890 4.790286 3.747938 3.639105 16 C 4.021016 2.664245 2.910837 2.963158 3.183667 17 H 4.881203 2.563863 2.699658 3.015924 3.062035 18 H 4.652482 3.709761 3.779233 4.065995 4.241733 19 C 3.346859 2.438253 3.027157 2.297769 3.226792 20 H 2.679827 3.095158 3.616294 2.925660 3.886440 21 O 3.784684 1.525336 1.707602 2.238045 3.254817 22 O 3.202543 2.348953 3.316973 1.402548 2.025315 23 H 4.354216 3.194787 3.670485 3.079165 3.849455 11 12 13 14 15 11 H 0.000000 12 H 4.858558 0.000000 13 C 2.214529 3.513311 0.000000 14 H 2.477478 4.264808 1.105103 0.000000 15 H 2.643703 4.111003 1.111585 1.763987 0.000000 16 C 3.503880 2.199914 1.541319 2.189351 2.179102 17 H 4.072882 2.528634 2.192490 2.331665 2.969619 18 H 4.285643 2.532955 2.177883 2.815780 2.290367 19 C 3.869522 4.340210 4.651452 5.040363 5.562236 20 H 3.868954 4.465199 4.816204 5.384910 5.572825 21 O 4.299422 3.199540 4.361961 4.800847 5.328573 22 O 2.765275 4.595316 3.816888 3.990406 4.748127 23 H 4.746991 5.228968 5.625439 5.894571 6.575468 16 17 18 19 20 16 C 0.000000 17 H 1.107350 0.000000 18 H 1.110315 1.763007 0.000000 19 C 4.696608 4.893741 5.717259 0.000000 20 H 4.928969 5.346361 5.852543 1.099219 0.000000 21 O 3.954226 4.018450 4.925509 1.422404 2.073721 22 O 4.244249 4.401952 5.319744 1.447410 2.083554 23 H 5.659551 5.724568 6.704135 1.098826 1.861390 21 22 23 21 O 0.000000 22 O 2.265900 0.000000 23 H 2.064777 2.068368 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707051 0.854904 1.383610 2 6 0 -1.128624 1.355001 0.164949 3 6 0 -0.878670 -1.324450 0.411811 4 6 0 -0.551985 -0.543010 1.509794 5 1 0 -0.326957 1.514619 2.158806 6 1 0 -0.028424 -0.959535 2.364320 7 6 0 0.554715 0.730301 -1.017686 8 1 0 0.524149 1.814661 -1.113891 9 6 0 0.593627 -0.650244 -0.895202 10 1 0 0.238592 -1.383921 -1.612816 11 1 0 -0.624203 -2.385043 0.398806 12 1 0 -1.106645 2.432083 -0.011247 13 6 0 -2.052246 -0.922586 -0.453282 14 1 0 -2.062737 -1.483346 -1.405484 15 1 0 -2.979078 -1.226612 0.079796 16 6 0 -2.089240 0.595281 -0.718562 17 1 0 -1.889896 0.810500 -1.786348 18 1 0 -3.114418 0.977212 -0.528991 19 6 0 2.449134 -0.035495 0.312656 20 1 0 2.309821 -0.071375 1.402421 21 8 0 1.799754 1.111073 -0.222992 22 8 0 1.754122 -1.153399 -0.289211 23 1 0 3.490825 -0.058851 -0.036276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9728939 1.0690643 0.9862848 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0397146783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000857 -0.000026 -0.000178 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370679746916E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0010 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 -0.000134057 -0.000150366 0.000007564 2 6 -0.010906810 0.004035958 0.007651462 3 6 -0.004824703 -0.002446967 0.004435399 4 6 -0.000022977 0.000348609 0.000183668 5 1 0.000027863 -0.000013884 -0.000026303 6 1 -0.000060204 -0.000008761 0.000024590 7 6 0.065373419 0.001656600 0.056697347 8 1 -0.029707370 -0.002352519 -0.035878604 9 6 -0.018460817 -0.000271434 -0.032320581 10 1 0.000051139 -0.000153882 -0.000316506 11 1 0.000035811 0.000006024 0.000001011 12 1 0.000083277 -0.000051961 -0.000159715 13 6 -0.000152964 0.000035983 -0.000597072 14 1 0.000088350 0.000072565 -0.000048230 15 1 0.000003047 -0.000059456 -0.000065701 16 6 -0.000170427 -0.000241665 0.000663671 17 1 -0.000673753 -0.000236613 -0.000226692 18 1 0.000115685 0.000056988 0.000259805 19 6 -0.000054237 -0.000037533 -0.000168121 20 1 -0.000005122 0.000006746 -0.000013704 21 8 -0.000484004 -0.000334761 -0.000152922 22 8 -0.000095974 0.000147082 0.000070964 23 1 -0.000025173 -0.000006751 -0.000021331 ------------------------------------------------------------------- Cartesian Forces: Max 0.065373419 RMS 0.012795472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008707393 RMS 0.000953442 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01525 0.00192 0.00411 0.00679 0.00936 Eigenvalues --- 0.01191 0.01382 0.01457 0.01605 0.01882 Eigenvalues --- 0.01948 0.02169 0.02318 0.02505 0.02711 Eigenvalues --- 0.02938 0.03298 0.03785 0.04064 0.04452 Eigenvalues --- 0.04810 0.05094 0.05339 0.05540 0.05731 Eigenvalues --- 0.06343 0.06666 0.06914 0.07276 0.07554 Eigenvalues --- 0.08546 0.08896 0.09951 0.10115 0.10448 Eigenvalues --- 0.10748 0.12806 0.19314 0.20818 0.22123 Eigenvalues --- 0.22633 0.23126 0.24011 0.24788 0.25117 Eigenvalues --- 0.25160 0.26287 0.26657 0.26883 0.27619 Eigenvalues --- 0.28113 0.29285 0.31121 0.32408 0.32794 Eigenvalues --- 0.34922 0.35920 0.42616 0.54839 0.55564 Eigenvalues --- 0.616771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 D60 D65 D66 R5 1 0.43767 -0.40288 0.40090 0.34819 0.34028 A27 D72 D75 R17 A31 1 0.25383 0.19749 -0.14395 0.08793 -0.08286 RFO step: Lambda0=1.138434777D-08 Lambda=-1.72032758D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01553303 RMS(Int)= 0.00042842 New curvilinear step failed, DQL= 6.28D+00 SP=-1.25D-01. ITry= 1 IFail=1 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01398017 RMS(Int)= 0.00037618 New curvilinear step failed, DQL= 6.28D+00 SP=-1.62D-01. ITry= 2 IFail=1 DXMaxC= 9.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01242725 RMS(Int)= 0.00032688 New curvilinear step failed, DQL= 6.28D+00 SP=-1.59D-01. ITry= 3 IFail=1 DXMaxC= 8.54D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01087426 RMS(Int)= 0.00028026 New curvilinear step failed, DQL= 6.28D+00 SP=-1.56D-01. ITry= 4 IFail=1 DXMaxC= 7.47D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00932119 RMS(Int)= 0.00023601 New curvilinear step failed, DQL= 6.28D+00 SP=-1.52D-01. ITry= 5 IFail=1 DXMaxC= 6.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00776801 RMS(Int)= 0.00019381 New curvilinear step failed, DQL= 6.28D+00 SP=-1.48D-01. ITry= 6 IFail=1 DXMaxC= 5.34D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00621471 RMS(Int)= 0.00015330 New curvilinear step failed, DQL= 6.28D+00 SP=-1.43D-01. ITry= 7 IFail=1 DXMaxC= 4.27D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00466128 RMS(Int)= 0.00011408 New curvilinear step failed, DQL= 6.28D+00 SP=-1.38D-01. ITry= 8 IFail=1 DXMaxC= 3.20D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00310769 RMS(Int)= 0.00007574 SLEqS3 Cycle: 415 Max:0.178885E-04 RMS:0.389278E-05 Conv:0.101006E-04 New curvilinear step failed, DQL= 6.28D+00 SP=-1.31D-01. ITry= 9 IFail=1 DXMaxC= 2.13D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00155394 RMS(Int)= 0.00003786 SLEqS3 Cycle: 93 Max:0.820052E-04 RMS:0.188755E-04 Conv:0.252120E-05 Iteration 2 RMS(Cart)= 0.00003871 RMS(Int)= 0.00001150 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000620 SLEqS3 Cycle: 691 Max:0.264901E-05 RMS:0.510118E-06 Conv:0.184701E-05 SLEqS3 Cycle: 520 Max:0.198725E-05 RMS:0.450364E-06 Conv:0.184701E-05 New curvilinear step failed, DQL= 6.28D+00 SP=-6.31D-02. ITry=10 IFail=1 DXMaxC= 1.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00311044 RMS(Int)= 0.46878397 XScale= 0.04144505 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00062209 RMS(Int)= 0.46828748 XScale= 0.04143137 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00012442 RMS(Int)= 0.01918990 XScale=119.66350650 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00012442 RMS(Int)= 0.46548100 XScale= 0.04143057 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00012342 RMS(Int)= 0.46548071 XScale= 0.04143060 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.01914912 XScale= 79.30764502 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00002468 RMS(Int)= 0.46532671 XScale= 0.04144462 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.46532611 XScale= 0.04144467 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.01913399 XScale= 59.71266695 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.01909571 XScale= 26.82422267 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.46439468 XScale= 0.04152764 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.46439282 XScale= 0.04152781 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.01907635 XScale= 18.51471320 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.01905509 XScale= 9.79672214 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.02894119 XScale= 0.81680586 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.02891602 XScale= 0.81796093 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.01906134 XScale= 8.02159313 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.01909184 XScale= 6.23666667 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01921089 XScale= 4.44249908 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01981172 XScale= 2.63889799 RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.02875233 XScale= 0.82557212 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.02875034 XScale= 0.82566575 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.02016126 XScale= 2.27773456 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.45823710 XScale= 0.00000066 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.45679950 XScale= 0.00000066 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.41259828 XScale= 0.00000073 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00261131 XScale= 0.00011548 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041925 XScale= 0.00071926 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008066 XScale= 0.00373842 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001601 XScale= 0.01883558 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 XScale= 0.09432012 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 XScale= 0.46798349 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 XScale= 2.35043664 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 0.00001 0.00000 0.00205 0.00002 2.61369 R2 2.66855 0.00049 0.00000 -0.00227 -0.00002 2.66853 R3 2.05331 -0.00002 0.00000 -0.00008 0.00000 2.05331 R4 4.06291 0.00871 0.00000 0.00000 0.00000 4.06291 R5 4.04347 0.00313 0.00000 0.00230 0.00002 4.04350 R6 2.06286 -0.00003 0.00000 -0.00061 -0.00001 2.06286 R7 2.85377 0.00005 0.00000 -0.00092 -0.00001 2.85376 R8 2.62048 0.00078 0.00000 0.00232 0.00002 2.62051 R9 3.93249 0.00569 0.00000 0.00000 0.00000 3.93249 R10 4.37133 0.00238 0.00000 0.01881 0.00020 4.37152 R11 2.06126 0.00000 0.00000 0.00010 0.00000 2.06126 R12 2.85790 0.00056 0.00000 -0.00019 0.00000 2.85790 R13 2.05087 -0.00001 0.00000 0.00003 0.00000 2.05087 R14 2.05800 0.00071 0.00000 0.00127 0.00001 2.05802 R15 2.62013 -0.00041 0.00000 0.00240 0.00002 2.62016 R16 2.88247 -0.00058 0.00000 -0.00345 -0.00004 2.88243 R17 5.10161 0.00086 0.00000 0.10559 0.00110 5.10271 R18 2.05216 -0.00075 0.00000 0.00016 0.00000 2.05216 R19 2.65043 -0.00010 0.00000 0.00039 0.00000 2.65043 R20 2.08834 0.00001 0.00000 0.00031 0.00000 2.08834 R21 2.10059 -0.00002 0.00000 -0.00040 0.00000 2.10059 R22 2.91267 0.00025 0.00000 0.00019 0.00000 2.91267 R23 2.09259 0.00040 0.00000 -0.00105 -0.00001 2.09258 R24 2.09819 -0.00004 0.00000 0.00098 0.00001 2.09820 R25 2.07722 -0.00001 0.00000 -0.00006 0.00000 2.07722 R26 2.68795 -0.00017 0.00000 0.00034 0.00000 2.68796 R27 2.73521 -0.00028 0.00000 -0.00113 -0.00001 2.73520 R28 2.07648 -0.00002 0.00000 0.00000 0.00000 2.07648 A1 2.06025 -0.00006 0.00000 -0.00142 -0.00001 2.06023 A2 2.11263 0.00009 0.00000 0.00021 0.00000 2.11263 A3 2.09310 -0.00004 0.00000 0.00096 0.00001 2.09311 A4 1.71223 0.00017 0.00000 -0.00179 -0.00002 1.71221 A5 1.94857 -0.00005 0.00000 -0.00545 -0.00006 1.94851 A6 2.08615 0.00020 0.00000 0.00292 0.00003 2.08618 A7 2.12643 -0.00018 0.00000 -0.00828 -0.00009 2.12634 A8 1.75396 -0.00011 0.00000 -0.00819 -0.00009 1.75387 A9 1.60085 -0.00032 0.00000 0.02048 0.00021 1.60107 A10 1.24086 0.00049 0.00000 -0.00823 -0.00009 1.24077 A11 1.82322 -0.00046 0.00000 0.02445 0.00025 1.82348 A12 1.99847 0.00007 0.00000 0.00109 0.00001 1.99848 A13 1.71940 0.00038 0.00000 0.00462 0.00005 1.71945 A14 2.20647 -0.00012 0.00000 0.00285 0.00003 2.20650 A15 2.09719 0.00026 0.00000 -0.00130 -0.00001 2.09717 A16 2.07830 -0.00061 0.00000 0.00183 0.00002 2.07832 A17 1.71376 -0.00046 0.00000 -0.00143 -0.00001 1.71375 A18 1.67464 0.00027 0.00000 -0.00373 -0.00004 1.67460 A19 1.42214 -0.00019 0.00000 0.00284 0.00003 1.42217 A20 1.45149 0.00064 0.00000 -0.00634 -0.00007 1.45142 A21 2.01816 0.00026 0.00000 -0.00037 0.00000 2.01815 A22 2.05017 0.00041 0.00000 0.00098 0.00001 2.05018 A23 2.09817 -0.00014 0.00000 0.00065 0.00001 2.09817 A24 2.11860 -0.00026 0.00000 -0.00150 -0.00002 2.11859 A25 1.83660 -0.00057 0.00000 -0.00073 -0.00001 1.83660 A26 1.85455 0.00017 0.00000 -0.00189 -0.00002 1.85453 A27 3.14159 -0.00290 0.00000 0.00027 0.00000 3.14159 A28 1.39019 0.00067 0.00000 0.00025 0.00000 1.39019 A29 1.75140 0.00018 0.00000 -0.00033 0.00000 1.75140 A30 0.89983 -0.00023 0.00000 -0.01596 -0.00017 0.89967 A31 1.24163 0.00164 0.00000 0.00818 0.00009 1.24171 A32 1.93715 -0.00003 0.00000 -0.00068 -0.00001 1.93715 A33 1.76991 0.00064 0.00000 -0.00249 -0.00003 1.76989 A34 2.22074 0.00062 0.00000 -0.00210 -0.00002 2.22072 A35 2.00269 -0.00012 0.00000 -0.00113 -0.00001 2.00268 A36 1.88984 -0.00006 0.00000 -0.00109 -0.00001 1.88982 A37 1.94487 -0.00007 0.00000 -0.00098 -0.00001 1.94486 A38 1.87552 0.00007 0.00000 0.00091 0.00001 1.87553 A39 1.95925 -0.00001 0.00000 0.00002 0.00000 1.95925 A40 1.84057 0.00001 0.00000 -0.00003 0.00000 1.84057 A41 1.92963 0.00022 0.00000 -0.00022 0.00000 1.92963 A42 1.90908 -0.00023 0.00000 0.00036 0.00000 1.90909 A43 1.96001 0.00045 0.00000 0.00403 0.00004 1.96005 A44 1.93035 -0.00002 0.00000 0.00428 0.00004 1.93040 A45 1.89061 -0.00045 0.00000 -0.00660 -0.00007 1.89054 A46 1.93161 -0.00025 0.00000 -0.00126 -0.00001 1.93160 A47 1.90872 0.00015 0.00000 -0.00193 -0.00002 1.90870 A48 1.83796 0.00009 0.00000 0.00105 0.00001 1.83797 A49 1.56387 0.00044 0.00000 -0.02383 -0.00025 1.56362 A50 1.91962 -0.00017 0.00000 -0.00076 -0.00001 1.91961 A51 1.90306 -0.00025 0.00000 0.00086 0.00001 1.90307 A52 2.02003 0.00002 0.00000 0.00013 0.00000 2.02003 A53 1.82014 -0.00001 0.00000 -0.00011 0.00000 1.82013 A54 1.90747 0.00017 0.00000 -0.00010 0.00000 1.90747 A55 1.88257 0.00025 0.00000 -0.00002 0.00000 1.88257 A56 1.94724 0.00000 0.00000 0.00147 0.00002 1.94726 A57 1.87538 0.00002 0.00000 0.00025 0.00000 1.87538 D1 -1.10720 0.00006 0.00000 -0.00641 -0.00007 -1.10727 D2 -1.58035 0.00064 0.00000 -0.00808 -0.00008 -1.58043 D3 -2.97440 0.00002 0.00000 0.00357 0.00004 -2.97437 D4 0.58805 -0.00025 0.00000 0.01514 0.00016 0.58821 D5 1.83594 0.00006 0.00000 -0.00778 -0.00008 1.83586 D6 1.36279 0.00064 0.00000 -0.00945 -0.00010 1.36269 D7 -0.03127 0.00002 0.00000 0.00220 0.00002 -0.03124 D8 -2.75200 -0.00025 0.00000 0.01377 0.00014 -2.75185 D9 -0.03778 0.00029 0.00000 0.00831 0.00009 -0.03769 D10 2.91384 0.00031 0.00000 0.00888 0.00009 2.91394 D11 -2.98321 0.00027 0.00000 0.00974 0.00010 -2.98311 D12 -0.03159 0.00029 0.00000 0.01032 0.00011 -0.03148 D13 1.04015 -0.00025 0.00000 0.00872 0.00009 1.04024 D14 -0.80748 -0.00029 0.00000 0.01005 0.00010 -0.80737 D15 -3.11050 -0.00002 0.00000 0.00892 0.00009 -3.11041 D16 1.32506 -0.00006 0.00000 0.01025 0.00011 1.32516 D17 -1.09790 -0.00003 0.00000 0.01353 0.00014 -1.09776 D18 -2.94553 -0.00007 0.00000 0.01486 0.00015 -2.94538 D19 2.50840 -0.00031 0.00000 0.02001 0.00021 2.50860 D20 -1.76551 0.00005 0.00000 0.02196 0.00023 -1.76528 D21 0.17829 0.00032 0.00000 0.01542 0.00016 0.17845 D22 -0.42777 0.00004 0.00000 -0.04218 -0.00044 -0.42821 D23 -2.59515 0.00005 0.00000 -0.04670 -0.00049 -2.59563 D24 1.68205 0.00021 0.00000 -0.04651 -0.00048 1.68156 D25 1.32875 0.00002 0.00000 -0.03247 -0.00034 1.32842 D26 -0.83862 0.00003 0.00000 -0.03699 -0.00038 -0.83901 D27 -2.84461 0.00018 0.00000 -0.03680 -0.00038 -2.84500 D28 1.79721 -0.00061 0.00000 -0.03262 -0.00034 1.79687 D29 -0.37017 -0.00061 0.00000 -0.03714 -0.00039 -0.37055 D30 -2.37616 -0.00045 0.00000 -0.03695 -0.00038 -2.37655 D31 3.11518 -0.00025 0.00000 -0.03170 -0.00033 3.11485 D32 0.94780 -0.00024 0.00000 -0.03622 -0.00038 0.94743 D33 -1.05819 -0.00008 0.00000 -0.03604 -0.00037 -1.05856 D34 1.13874 0.00032 0.00000 -0.00690 -0.00007 1.13867 D35 -1.81052 0.00028 0.00000 -0.00774 -0.00008 -1.81060 D36 1.17759 0.00022 0.00000 -0.01119 -0.00012 1.17747 D37 -1.77167 0.00019 0.00000 -0.01203 -0.00013 -1.77180 D38 2.96596 0.00009 0.00000 -0.00606 -0.00006 2.96589 D39 0.01669 0.00006 0.00000 -0.00690 -0.00007 0.01662 D40 -0.63666 -0.00007 0.00000 -0.00577 -0.00006 -0.63672 D41 2.69727 -0.00010 0.00000 -0.00661 -0.00007 2.69720 D42 -0.94936 0.00017 0.00000 0.00951 0.00010 -0.94926 D43 1.18571 0.00038 0.00000 0.00640 0.00007 1.18578 D44 -3.08443 -0.00008 0.00000 0.01003 0.00010 -3.08432 D45 -0.94936 0.00014 0.00000 0.00693 0.00007 -0.94929 D46 1.15625 -0.00032 0.00000 0.01149 0.00012 1.15637 D47 -2.99187 -0.00010 0.00000 0.00838 0.00009 -2.99178 D48 2.91562 0.00004 0.00000 -0.02444 -0.00025 2.91536 D49 -1.35935 0.00006 0.00000 -0.02447 -0.00025 -1.35960 D50 0.74039 -0.00018 0.00000 -0.02341 -0.00024 0.74015 D51 1.11451 -0.00042 0.00000 -0.02805 -0.00029 1.11422 D52 3.12273 -0.00040 0.00000 -0.02808 -0.00029 3.12243 D53 -1.06072 -0.00064 0.00000 -0.02702 -0.00028 -1.06100 D54 0.67921 -0.00003 0.00000 -0.02443 -0.00025 0.67895 D55 2.68742 -0.00002 0.00000 -0.02446 -0.00025 2.68717 D56 -1.49602 -0.00026 0.00000 -0.02340 -0.00024 -1.49627 D57 -0.66673 -0.00009 0.00000 -0.02444 -0.00025 -0.66698 D58 1.34149 -0.00008 0.00000 -0.02447 -0.00025 1.34123 D59 -2.84196 -0.00032 0.00000 -0.02341 -0.00024 -2.84220 D60 -0.99331 0.00048 0.00000 0.02330 0.05723 -0.93608 D61 -2.86075 0.00041 0.00000 0.01955 0.00020 -2.86054 D62 -0.05714 0.00035 0.00000 -0.00865 -0.00009 -0.05723 D63 1.76051 -0.00106 0.00000 0.00359 0.00004 1.76054 D64 -2.05053 -0.00036 0.00000 -0.00432 -0.00004 -2.05058 D65 -0.00190 0.00087 0.00000 -0.01482 -0.05715 -0.05905 D66 1.81575 -0.00054 0.00000 -0.00258 -0.05702 1.75873 D67 -1.99529 0.00015 0.00000 -0.01049 -0.05710 -2.05239 D68 1.86553 0.00043 0.00000 -0.01102 -0.00011 1.86541 D69 -2.60001 -0.00098 0.00000 0.00123 0.00001 -2.59999 D70 -0.12786 -0.00029 0.00000 -0.00669 -0.00007 -0.12793 D71 1.89169 0.00004 0.00000 0.00711 0.00007 1.89176 D72 3.12469 -0.00227 0.00000 0.00884 0.00009 3.12478 D73 -0.01690 0.00054 0.00000 0.00858 0.00009 -0.01681 D74 -0.23639 -0.00041 0.00000 -0.01918 -0.00020 -0.23659 D75 1.27495 0.00221 0.00000 -0.02235 -0.00023 1.27472 D76 -1.86310 -0.00037 0.00000 0.00581 0.00006 -1.86304 D77 0.22598 -0.00005 0.00000 0.00281 0.00003 0.22601 D78 2.82039 0.00078 0.00000 -0.00403 -0.00004 2.82035 D79 -0.20511 -0.00009 0.00000 0.04281 0.00045 -0.20467 D80 1.96156 0.00003 0.00000 0.05041 0.00052 1.96209 D81 -2.30448 0.00009 0.00000 0.04983 0.00052 -2.30396 D82 -2.38874 -0.00016 0.00000 0.04425 0.00046 -2.38828 D83 -0.22206 -0.00004 0.00000 0.05185 0.00054 -0.22152 D84 1.79509 0.00002 0.00000 0.05127 0.00053 1.79562 D85 1.87506 -0.00015 0.00000 0.04420 0.00046 1.87552 D86 -2.24145 -0.00003 0.00000 0.05180 0.00054 -2.24091 D87 -0.22430 0.00002 0.00000 0.05122 0.00053 -0.22377 D88 0.28135 0.00066 0.00000 0.02007 0.00021 0.28156 D89 -1.90220 0.00027 0.00000 0.01268 0.00013 -1.90207 D90 2.32016 0.00017 0.00000 0.01501 0.00016 2.32031 D91 -1.89604 -0.00020 0.00000 -0.00775 -0.00008 -1.89612 D92 0.14238 -0.00058 0.00000 -0.00717 -0.00007 0.14231 D93 2.15157 -0.00022 0.00000 -0.00729 -0.00008 2.15150 D94 1.83716 0.00006 0.00000 0.00237 0.00002 1.83718 D95 -0.21272 0.00038 0.00000 0.00291 0.00003 -0.21269 D96 -2.23937 0.00009 0.00000 0.00309 0.00003 -2.23934 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-6.175878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699818 0.791408 1.387124 2 6 0 -1.125868 1.336822 0.189630 3 6 0 -0.871223 -1.349672 0.333625 4 6 0 -0.542368 -0.610040 1.459578 5 1 0 -0.318268 1.421763 2.185683 6 1 0 -0.015654 -1.057963 2.296095 7 6 0 0.554790 0.760244 -1.020929 8 1 0 0.522384 1.847440 -1.075663 9 6 0 0.596048 -0.623916 -0.951244 10 1 0 0.239922 -1.330255 -1.695262 11 1 0 -0.615212 -2.408593 0.279532 12 1 0 -1.105956 2.419847 0.054403 13 6 0 -2.048009 -0.917091 -0.512073 14 1 0 -2.060384 -1.441063 -1.484984 15 1 0 -2.972765 -1.242895 0.011658 16 6 0 -2.088272 0.609741 -0.719031 17 1 0 -1.892973 0.865918 -1.778485 18 1 0 -3.113388 0.982409 -0.511506 19 6 0 2.454341 -0.052749 0.273604 20 1 0 2.318436 -0.130361 1.361624 21 8 0 1.801640 1.112383 -0.215972 22 8 0 1.759118 -1.147983 -0.368349 23 1 0 3.494986 -0.061140 -0.079108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383108 0.000000 3 C 2.392376 2.702374 0.000000 4 C 1.412124 2.396562 1.386713 0.000000 5 H 1.086565 2.154916 3.378865 2.169256 0.000000 6 H 2.171286 3.377094 2.160643 1.085276 2.500561 7 C 2.715462 2.150002 2.884454 3.038807 3.388539 8 H 2.945217 2.139727 3.761617 3.687865 3.394742 9 C 3.024959 2.847996 2.080984 2.666130 3.855008 10 H 3.858195 3.539986 2.313310 3.329220 4.790294 11 H 3.387318 3.781135 1.090771 2.152350 4.288731 12 H 2.143107 1.091616 3.787128 3.387087 2.481729 13 C 2.888518 2.534335 1.512335 2.499729 3.967383 14 H 3.883822 3.375544 2.174809 3.415468 4.970366 15 H 3.346130 3.177678 2.128742 2.898932 4.344323 16 C 2.529169 1.510143 2.535467 2.936668 3.497093 17 H 3.383822 2.164180 3.227045 3.806263 4.301545 18 H 3.076784 2.137156 3.343673 3.609877 3.909036 19 C 3.449819 3.841336 3.570013 3.270684 3.676628 20 H 3.155973 3.922936 3.566150 2.902393 3.168654 21 O 2.988350 2.963982 3.675319 3.356871 3.218334 22 O 3.590166 3.848213 2.729861 2.987899 4.176387 23 H 4.524716 4.835164 4.571044 4.355350 4.676451 6 7 8 9 10 6 H 0.000000 7 C 3.825432 0.000000 8 H 4.483258 1.089055 0.000000 9 C 3.332834 1.386527 2.475582 0.000000 10 H 4.008789 2.219021 3.249836 1.085957 0.000000 11 H 2.500039 3.619617 4.609175 2.483350 2.407047 12 H 4.278914 2.582382 2.063053 3.629412 4.351549 13 C 3.469311 3.137985 3.816698 2.696268 2.608691 14 H 4.315582 3.449672 4.201486 2.830060 2.312554 15 H 3.741304 4.185982 4.790459 3.747898 3.639034 16 C 4.020941 2.664502 2.911118 2.963344 3.183881 17 H 4.881377 2.564488 2.700239 3.016481 3.062572 18 H 4.652064 3.710040 3.779602 4.066149 4.241979 19 C 3.346909 2.438251 3.027161 2.297768 3.226780 20 H 2.679862 3.095187 3.616333 2.925675 3.886453 21 O 3.784632 1.525317 1.707593 2.238037 3.254802 22 O 3.202684 2.348957 3.316982 1.402550 2.025309 23 H 4.354290 3.194754 3.670445 3.079152 3.849421 11 12 13 14 15 11 H 0.000000 12 H 4.858532 0.000000 13 C 2.214526 3.513333 0.000000 14 H 2.477529 4.264654 1.105104 0.000000 15 H 2.643608 4.111262 1.111583 1.763986 0.000000 16 C 3.503908 2.199915 1.541320 2.189352 2.179104 17 H 4.073147 2.528550 2.192477 2.331595 2.969454 18 H 4.285501 2.533035 2.177873 2.815971 2.290295 19 C 3.869392 4.340218 4.651401 5.040119 5.562243 20 H 3.868792 4.465293 4.816173 5.384718 5.572876 21 O 4.299298 3.199481 4.361907 4.800594 5.328611 22 O 2.765200 4.595300 3.816829 3.990159 4.748067 23 H 4.746882 5.228937 5.625380 5.894303 6.575453 16 17 18 19 20 16 C 0.000000 17 H 1.107344 0.000000 18 H 1.110320 1.763014 0.000000 19 C 4.696760 4.894299 5.717304 0.000000 20 H 4.929092 5.346851 5.852485 1.099219 0.000000 21 O 3.954381 4.018999 4.925620 1.422405 2.073716 22 O 4.244406 4.402505 5.319811 1.447403 2.083555 23 H 5.659713 5.725157 6.704220 1.098826 1.861390 21 22 23 21 O 0.000000 22 O 2.265895 0.000000 23 H 2.064778 2.068363 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707055 0.855156 1.383434 2 6 0 -1.128655 1.355008 0.164669 3 6 0 -0.878587 -1.324380 0.412010 4 6 0 -0.551985 -0.542721 1.509878 5 1 0 -0.326941 1.515028 2.158487 6 1 0 -0.028484 -0.959095 2.364514 7 6 0 0.554751 0.730186 -1.017807 8 1 0 0.524186 1.814541 -1.114150 9 6 0 0.593665 -0.650356 -0.895148 10 1 0 0.238694 -1.384108 -1.612717 11 1 0 -0.624047 -2.384958 0.399211 12 1 0 -1.106665 2.432043 -0.011788 13 6 0 -2.052152 -0.922761 -0.453210 14 1 0 -2.062404 -1.483519 -1.405419 15 1 0 -2.978982 -1.226991 0.079750 16 6 0 -2.089437 0.595100 -0.718491 17 1 0 -1.890553 0.810317 -1.786356 18 1 0 -3.114598 0.976889 -0.528507 19 6 0 2.449139 -0.035440 0.312674 20 1 0 2.309837 -0.071215 1.402443 21 8 0 1.799712 1.111057 -0.223074 22 8 0 1.754165 -1.153419 -0.289084 23 1 0 3.490827 -0.058790 -0.036265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9729105 1.0690544 0.9862688 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0388671135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000003 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370661939313E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0010 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 -0.000132102 -0.000148547 0.000006657 2 6 -0.010899758 0.004031092 0.007649582 3 6 -0.004816964 -0.002441597 0.004428281 4 6 -0.000022927 0.000344924 0.000181278 5 1 0.000027828 -0.000013876 -0.000026123 6 1 -0.000059332 -0.000008575 0.000024206 7 6 0.065349691 0.001650919 0.056706124 8 1 -0.029706414 -0.002353474 -0.035883202 9 6 -0.018465634 -0.000268969 -0.032316568 10 1 0.000049318 -0.000153944 -0.000314496 11 1 0.000035386 0.000006035 0.000001203 12 1 0.000082486 -0.000051640 -0.000157994 13 6 -0.000151008 0.000035821 -0.000593479 14 1 0.000087537 0.000072243 -0.000047824 15 1 0.000002915 -0.000059408 -0.000065546 16 6 -0.000168940 -0.000239817 0.000658041 17 1 -0.000667453 -0.000235120 -0.000224871 18 1 0.000114830 0.000056985 0.000256987 19 6 -0.000053929 -0.000037198 -0.000167059 20 1 -0.000005200 0.000006582 -0.000013607 21 8 -0.000479424 -0.000330668 -0.000151391 22 8 -0.000096171 0.000144907 0.000070876 23 1 -0.000024736 -0.000006676 -0.000021077 ------------------------------------------------------------------- Cartesian Forces: Max 0.065349691 RMS 0.012794136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010956170 RMS 0.001126796 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02724 0.00144 0.00371 0.00683 0.00936 Eigenvalues --- 0.01202 0.01389 0.01454 0.01631 0.01922 Eigenvalues --- 0.02044 0.02203 0.02356 0.02511 0.02751 Eigenvalues --- 0.03178 0.03581 0.03896 0.04078 0.04473 Eigenvalues --- 0.04834 0.05108 0.05351 0.05691 0.05732 Eigenvalues --- 0.06344 0.06672 0.06948 0.07284 0.07548 Eigenvalues --- 0.08547 0.08894 0.09951 0.10116 0.10453 Eigenvalues --- 0.10798 0.12859 0.19301 0.20815 0.22125 Eigenvalues --- 0.22624 0.23116 0.24009 0.24792 0.25118 Eigenvalues --- 0.25160 0.26286 0.26656 0.26882 0.27621 Eigenvalues --- 0.28107 0.29285 0.31120 0.32393 0.32797 Eigenvalues --- 0.34920 0.35920 0.42609 0.54890 0.55580 Eigenvalues --- 0.616991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D67 R5 D65 D60 D66 1 0.40847 0.39596 0.38831 -0.38102 0.31736 D72 D75 A25 A49 A31 1 0.22340 -0.14532 0.10669 0.10451 -0.10260 RFO step: Lambda0=1.258447157D-04 Lambda=-3.11135286D-04. Linear search not attempted -- option 19 set. New curvilinear step failed: FormB failed. New curvilinear step failed: FormB failed. ITry= 2 IFail=2 DXMaxC= 1.00D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry= 3 IFail=2 DXMaxC= 8.93D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry= 4 IFail=2 DXMaxC= 7.81D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00010780 RMS(Int)= 0.01339304 New curvilinear step failed: FormB failed. ITry= 5 IFail=2 DXMaxC= 1.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00008983 RMS(Int)= 0.01115980 Iteration 2 RMS(Cart)= 0.00133751 RMS(Int)= 0.00985151 New curvilinear step failed: FormB failed. ITry= 6 IFail=2 DXMaxC= 3.39D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry= 7 IFail=2 DXMaxC= 4.46D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry= 8 IFail=2 DXMaxC= 3.35D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry= 9 IFail=2 DXMaxC= 2.23D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry=10 IFail=2 DXMaxC= 1.12D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61369 0.00002 0.00000 -0.00063 0.00002 2.61371 R2 2.66853 0.00029 0.00000 0.00091 0.00001 2.66853 R3 2.05331 -0.00002 0.00000 -0.00026 -0.00003 2.05328 R4 4.06291 0.01096 0.00000 0.00000 -0.00001 4.06290 R5 4.04350 0.00148 0.00000 -0.00037 -0.00001 4.04349 R6 2.06286 -0.00003 0.00000 -0.00054 -0.00001 2.06285 R7 2.85376 0.00029 0.00000 -0.00010 -0.00001 2.85374 R8 2.62051 0.00058 0.00000 0.00033 -0.00001 2.62049 R9 3.93249 0.00572 0.00000 0.00000 0.00001 3.93250 R10 4.37152 0.00188 0.00000 0.02553 0.00005 4.37157 R11 2.06126 0.00000 0.00000 0.00043 0.00000 2.06126 R12 2.85790 0.00044 0.00000 0.00140 0.00000 2.85790 R13 2.05087 -0.00001 0.00000 -0.00015 0.00002 2.05090 R14 2.05802 0.00111 0.00000 0.00265 0.00000 2.05802 R15 2.62016 -0.00021 0.00000 0.00106 0.00000 2.62016 R16 2.88243 -0.00070 0.00000 0.00025 -0.00001 2.88242 R17 5.10271 0.00057 0.00000 0.13207 0.00011 5.10282 R18 2.05216 -0.00056 0.00000 0.00061 0.00002 2.05218 R19 2.65043 -0.00001 0.00000 0.00164 0.00000 2.65043 R20 2.08834 0.00001 0.00000 0.00015 0.00000 2.08834 R21 2.10059 -0.00002 0.00000 -0.00082 0.00001 2.10060 R22 2.91267 0.00009 0.00000 0.00056 -0.00001 2.91267 R23 2.09258 0.00040 0.00000 -0.00015 0.00004 2.09262 R24 2.09820 -0.00004 0.00000 0.00083 0.00000 2.09820 R25 2.07722 -0.00001 0.00000 -0.00029 0.00000 2.07723 R26 2.68796 -0.00007 0.00000 0.00188 -0.00001 2.68795 R27 2.73520 -0.00015 0.00000 -0.00156 0.00001 2.73521 R28 2.07648 -0.00002 0.00000 0.00002 0.00000 2.07647 A1 2.06023 0.00007 0.00000 -0.00299 -0.00002 2.06021 A2 2.11263 0.00001 0.00000 0.00194 0.00002 2.11265 A3 2.09311 -0.00006 0.00000 0.00042 0.00000 2.09311 A4 1.71221 0.00020 0.00000 -0.00732 0.00001 1.71222 A5 1.94851 0.00005 0.00000 -0.01869 0.00000 1.94851 A6 2.08618 0.00017 0.00000 0.00210 0.00000 2.08618 A7 2.12634 -0.00028 0.00000 -0.00565 0.00000 2.12634 A8 1.75387 -0.00023 0.00000 -0.00453 -0.00001 1.75386 A9 1.60107 -0.00007 0.00000 0.02235 0.00001 1.60107 A10 1.24077 0.00031 0.00000 -0.00481 -0.00001 1.24076 A11 1.82348 -0.00024 0.00000 0.03379 0.00001 1.82349 A12 1.99848 0.00014 0.00000 -0.00053 0.00000 1.99847 A13 1.71945 0.00032 0.00000 0.00855 -0.00001 1.71944 A14 2.20650 -0.00008 0.00000 0.00676 -0.00001 2.20649 A15 2.09717 0.00022 0.00000 -0.00352 0.00000 2.09717 A16 2.07832 -0.00045 0.00000 0.00514 0.00000 2.07832 A17 1.71375 -0.00043 0.00000 -0.00232 0.00001 1.71375 A18 1.67460 0.00028 0.00000 -0.00934 -0.00001 1.67460 A19 1.42217 -0.00019 0.00000 0.00903 0.00001 1.42218 A20 1.45142 0.00052 0.00000 -0.01907 -0.00001 1.45141 A21 2.01815 0.00015 0.00000 -0.00041 0.00000 2.01816 A22 2.05018 0.00031 0.00000 0.00127 0.00002 2.05020 A23 2.09817 -0.00010 0.00000 -0.00032 0.00000 2.09817 A24 2.11859 -0.00019 0.00000 -0.00091 -0.00001 2.11858 A25 1.83660 -0.00187 0.00000 0.00089 0.00000 1.83660 A26 1.85453 0.00012 0.00000 0.00235 -0.00001 1.85452 A27 3.14159 -0.00174 0.00000 0.00011 0.00000 3.14159 A28 1.39019 0.00146 0.00000 0.00095 0.00001 1.39020 A29 1.75140 0.00063 0.00000 -0.00108 -0.00001 1.75139 A30 0.89967 -0.00006 0.00000 -0.02050 0.00000 0.89967 A31 1.24171 0.00285 0.00000 -0.00075 0.00001 1.24173 A32 1.93715 0.00099 0.00000 -0.00341 0.00000 1.93715 A33 1.76989 0.00051 0.00000 -0.00744 -0.00001 1.76988 A34 2.22072 0.00052 0.00000 -0.00140 0.00000 2.22072 A35 2.00268 -0.00058 0.00000 -0.00061 0.00001 2.00268 A36 1.88982 0.00011 0.00000 0.00022 -0.00001 1.88982 A37 1.94486 -0.00001 0.00000 -0.00080 -0.00001 1.94485 A38 1.87553 -0.00001 0.00000 0.00144 0.00002 1.87555 A39 1.95925 0.00004 0.00000 -0.00249 0.00000 1.95925 A40 1.84057 0.00001 0.00000 0.00019 0.00000 1.84057 A41 1.92963 0.00018 0.00000 0.00024 -0.00002 1.92960 A42 1.90909 -0.00023 0.00000 0.00170 0.00002 1.90911 A43 1.96005 0.00037 0.00000 0.00537 0.00001 1.96006 A44 1.93040 -0.00010 0.00000 0.00198 0.00003 1.93043 A45 1.89054 -0.00035 0.00000 -0.00735 -0.00002 1.89053 A46 1.93160 0.00005 0.00000 -0.00049 0.00001 1.93162 A47 1.90870 0.00002 0.00000 0.00009 -0.00002 1.90867 A48 1.83797 -0.00002 0.00000 -0.00017 -0.00002 1.83795 A49 1.56362 0.00017 0.00000 -0.02775 -0.00006 1.56357 A50 1.91961 -0.00024 0.00000 -0.00162 -0.00002 1.91959 A51 1.90307 -0.00054 0.00000 0.00093 0.00000 1.90307 A52 2.02003 0.00002 0.00000 0.00060 0.00000 2.02003 A53 1.82013 0.00015 0.00000 -0.00011 0.00000 1.82013 A54 1.90747 0.00017 0.00000 -0.00067 0.00002 1.90749 A55 1.88257 0.00046 0.00000 0.00087 0.00000 1.88257 A56 1.94726 -0.00030 0.00000 0.00147 0.00001 1.94727 A57 1.87538 0.00013 0.00000 0.00096 0.00000 1.87538 D1 -1.10727 -0.00021 0.00000 -0.00980 0.00001 -1.10726 D2 -1.58043 0.00033 0.00000 -0.01493 0.00000 -1.58043 D3 -2.97437 -0.00012 0.00000 -0.00042 0.00001 -2.97435 D4 0.58821 -0.00023 0.00000 0.01101 0.00002 0.58823 D5 1.83586 -0.00010 0.00000 -0.01332 -0.00003 1.83583 D6 1.36269 0.00044 0.00000 -0.01845 -0.00003 1.36266 D7 -0.03124 -0.00001 0.00000 -0.00394 -0.00002 -0.03126 D8 -2.75185 -0.00012 0.00000 0.00748 -0.00001 -2.75187 D9 -0.03769 0.00021 0.00000 0.00968 -0.00002 -0.03771 D10 2.91394 0.00030 0.00000 0.00985 0.00002 2.91395 D11 -2.98311 0.00009 0.00000 0.01297 0.00001 -2.98310 D12 -0.03148 0.00018 0.00000 0.01315 0.00005 -0.03144 D13 1.04024 -0.00018 0.00000 0.02760 0.00001 1.04025 D14 -0.80737 -0.00020 0.00000 0.02759 0.00002 -0.80735 D15 -3.11041 0.00000 0.00000 0.02626 0.00001 -3.11040 D16 1.32516 -0.00003 0.00000 0.02625 0.00002 1.32518 D17 -1.09776 0.00010 0.00000 0.03007 0.00001 -1.09775 D18 -2.94538 0.00007 0.00000 0.03006 0.00002 -2.94536 D19 2.50860 -0.00021 0.00000 0.02357 0.00003 2.50864 D20 -1.76528 0.00006 0.00000 0.02811 0.00003 -1.76525 D21 0.17845 0.00031 0.00000 0.01785 0.00002 0.17847 D22 -0.42821 0.00004 0.00000 -0.03969 -0.00002 -0.42823 D23 -2.59563 -0.00021 0.00000 -0.04447 -0.00007 -2.59570 D24 1.68156 0.00007 0.00000 -0.04116 -0.00005 1.68151 D25 1.32842 0.00019 0.00000 -0.03496 -0.00001 1.32841 D26 -0.83901 -0.00006 0.00000 -0.03974 -0.00006 -0.83906 D27 -2.84500 0.00022 0.00000 -0.03643 -0.00004 -2.84504 D28 1.79687 -0.00035 0.00000 -0.03770 0.00000 1.79686 D29 -0.37055 -0.00060 0.00000 -0.04248 -0.00005 -0.37061 D30 -2.37655 -0.00033 0.00000 -0.03917 -0.00004 -2.37659 D31 3.11485 -0.00008 0.00000 -0.02947 -0.00002 3.11483 D32 0.94743 -0.00033 0.00000 -0.03425 -0.00007 0.94736 D33 -1.05856 -0.00005 0.00000 -0.03094 -0.00005 -1.05862 D34 1.13867 0.00037 0.00000 -0.00892 0.00001 1.13868 D35 -1.81060 0.00027 0.00000 -0.00917 -0.00003 -1.81063 D36 1.17747 0.00026 0.00000 -0.02246 0.00000 1.17748 D37 -1.77180 0.00016 0.00000 -0.02271 -0.00003 -1.77183 D38 2.96589 0.00013 0.00000 -0.00731 0.00001 2.96590 D39 0.01662 0.00003 0.00000 -0.00756 -0.00002 0.01660 D40 -0.63672 -0.00003 0.00000 -0.00444 0.00002 -0.63670 D41 2.69720 -0.00013 0.00000 -0.00469 -0.00002 2.69718 D42 -0.94926 0.00023 0.00000 0.02720 0.00001 -0.94925 D43 1.18578 0.00032 0.00000 0.02051 0.00001 1.18579 D44 -3.08432 0.00002 0.00000 0.02923 0.00001 -3.08431 D45 -0.94929 0.00012 0.00000 0.02254 0.00001 -0.94927 D46 1.15637 -0.00011 0.00000 0.03210 0.00001 1.15637 D47 -2.99178 -0.00002 0.00000 0.02541 0.00001 -2.99177 D48 2.91536 0.00006 0.00000 -0.02850 -0.00006 2.91531 D49 -1.35960 0.00006 0.00000 -0.02786 -0.00005 -1.35966 D50 0.74015 -0.00020 0.00000 -0.02631 -0.00002 0.74013 D51 1.11422 -0.00037 0.00000 -0.03415 -0.00005 1.11417 D52 3.12243 -0.00037 0.00000 -0.03351 -0.00004 3.12239 D53 -1.06100 -0.00063 0.00000 -0.03196 -0.00001 -1.06101 D54 0.67895 -0.00004 0.00000 -0.02624 -0.00005 0.67890 D55 2.68717 -0.00003 0.00000 -0.02560 -0.00004 2.68713 D56 -1.49627 -0.00030 0.00000 -0.02405 -0.00001 -1.49627 D57 -0.66698 -0.00006 0.00000 -0.02665 -0.00005 -0.66704 D58 1.34123 -0.00005 0.00000 -0.02601 -0.00005 1.34119 D59 -2.84220 -0.00032 0.00000 -0.02447 -0.00001 -2.84221 D60 -0.93608 0.00070 0.00000 -0.07946 -0.00974 -0.94582 D61 -2.86054 0.00054 0.00000 0.01927 0.00001 -2.86053 D62 -0.05723 0.00021 0.00000 -0.02876 -0.00001 -0.05724 D63 1.76054 -0.00081 0.00000 -0.01360 0.00002 1.76056 D64 -2.05058 -0.00074 0.00000 -0.01663 0.00000 -2.05057 D65 -0.05905 0.00089 0.00000 0.07231 0.00973 -0.04932 D66 1.75873 -0.00013 0.00000 0.08747 0.00975 1.76848 D67 -2.05239 -0.00007 0.00000 0.08444 0.00974 -2.04265 D68 1.86541 0.00001 0.00000 -0.02635 -0.00002 1.86540 D69 -2.59999 -0.00101 0.00000 -0.01119 0.00000 -2.59999 D70 -0.12793 -0.00095 0.00000 -0.01423 -0.00001 -0.12794 D71 1.89176 -0.00045 0.00000 0.02037 0.00003 1.89179 D72 3.12478 -0.00447 0.00000 0.01947 0.00003 3.12482 D73 -0.01681 0.00130 0.00000 0.01911 0.00003 -0.01678 D74 -0.23659 -0.00041 0.00000 -0.02181 -0.00002 -0.23662 D75 1.27472 0.00360 0.00000 -0.01543 -0.00004 1.27469 D76 -1.86304 -0.00093 0.00000 0.01453 -0.00001 -1.86305 D77 0.22601 0.00031 0.00000 0.00531 -0.00001 0.22600 D78 2.82035 0.00057 0.00000 0.00228 -0.00002 2.82033 D79 -0.20467 0.00000 0.00000 0.04367 0.00001 -0.20465 D80 1.96209 0.00017 0.00000 0.04983 0.00007 1.96216 D81 -2.30396 0.00019 0.00000 0.04939 0.00004 -2.30391 D82 -2.38828 -0.00015 0.00000 0.04639 0.00005 -2.38823 D83 -0.22152 0.00002 0.00000 0.05255 0.00011 -0.22141 D84 1.79562 0.00004 0.00000 0.05212 0.00008 1.79570 D85 1.87552 -0.00014 0.00000 0.04502 0.00005 1.87557 D86 -2.24091 0.00003 0.00000 0.05119 0.00011 -2.24080 D87 -0.22377 0.00005 0.00000 0.05075 0.00008 -0.22369 D88 0.28156 0.00054 0.00000 0.02165 0.00003 0.28160 D89 -1.90207 0.00010 0.00000 0.01364 -0.00001 -1.90208 D90 2.32031 0.00007 0.00000 0.01388 0.00002 2.32033 D91 -1.89612 -0.00047 0.00000 -0.01695 -0.00003 -1.89615 D92 0.14231 -0.00113 0.00000 -0.01668 -0.00004 0.14227 D93 2.15150 -0.00044 0.00000 -0.01604 -0.00003 2.15147 D94 1.83718 0.00002 0.00000 0.00605 0.00001 1.83719 D95 -0.21269 0.00047 0.00000 0.00754 0.00003 -0.21266 D96 -2.23934 -0.00001 0.00000 0.00798 0.00001 -2.23933 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.066606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699817 0.791422 1.387134 2 6 0 -1.125864 1.336824 0.189622 3 6 0 -0.871225 -1.349669 0.333636 4 6 0 -0.542366 -0.610029 1.459574 5 1 0 -0.318254 1.421764 2.185677 6 1 0 -0.015665 -1.057969 2.296106 7 6 0 0.554792 0.760244 -1.020927 8 1 0 0.522387 1.847440 -1.075662 9 6 0 0.596048 -0.623916 -0.951242 10 1 0 0.239931 -1.330258 -1.695276 11 1 0 -0.615215 -2.408593 0.279555 12 1 0 -1.105947 2.419844 0.054377 13 6 0 -2.048008 -0.917089 -0.512072 14 1 0 -2.060341 -1.441035 -1.484996 15 1 0 -2.972785 -1.242919 0.011620 16 6 0 -2.088267 0.609740 -0.719026 17 1 0 -1.893032 0.865936 -1.778509 18 1 0 -3.113381 0.982390 -0.511456 19 6 0 2.454345 -0.052753 0.273602 20 1 0 2.318445 -0.130357 1.361626 21 8 0 1.801628 1.112373 -0.215951 22 8 0 1.759113 -1.147992 -0.368345 23 1 0 3.494985 -0.061145 -0.079116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383117 0.000000 3 C 2.392386 2.702374 0.000000 4 C 1.412128 2.396557 1.386705 0.000000 5 H 1.086551 2.154921 3.378857 2.169247 0.000000 6 H 2.171300 3.377107 2.160639 1.085288 2.500565 7 C 2.715470 2.149995 2.884457 3.038798 3.388529 8 H 2.945220 2.139721 3.761619 3.687855 3.394733 9 C 3.024971 2.847991 2.080989 2.666124 3.854999 10 H 3.858226 3.539995 2.313337 3.329234 4.790302 11 H 3.387327 3.781137 1.090773 2.152344 4.288720 12 H 2.143114 1.091613 3.787123 3.387083 2.481746 13 C 2.888530 2.534333 1.512337 2.499726 3.967383 14 H 3.883815 3.375514 2.174802 3.415452 4.970344 15 H 3.346186 3.177715 2.128766 2.898975 4.344375 16 C 2.529172 1.510136 2.535463 2.936655 3.497088 17 H 3.383875 2.164214 3.227096 3.806305 4.301586 18 H 3.076752 2.137138 3.343643 3.609831 3.909004 19 C 3.449830 3.841338 3.570015 3.270683 3.676621 20 H 3.155984 3.922942 3.566157 2.902399 3.168647 21 O 2.988331 2.963963 3.675301 3.356839 3.218298 22 O 3.590177 3.848211 2.729858 2.987892 4.176377 23 H 4.524724 4.835162 4.571044 4.355347 4.676441 6 7 8 9 10 6 H 0.000000 7 C 3.825445 0.000000 8 H 4.483271 1.089055 0.000000 9 C 3.332846 1.386527 2.475582 0.000000 10 H 4.008816 2.219027 3.249841 1.085967 0.000000 11 H 2.500025 3.619627 4.609183 2.483363 2.407082 12 H 4.278930 2.582364 2.063032 3.629398 4.351544 13 C 3.469312 3.137984 3.816698 2.696266 2.608706 14 H 4.315573 3.449624 4.201441 2.830014 2.312518 15 H 3.741342 4.186002 4.790483 3.747911 3.639048 16 C 4.020939 2.664499 2.911117 2.963339 3.183891 17 H 4.881435 2.564555 2.700295 3.016546 3.062634 18 H 4.652023 3.710041 3.779609 4.066140 4.241989 19 C 3.346928 2.438252 3.027162 2.297768 3.226783 20 H 2.679885 3.095190 3.616335 2.925681 3.886467 21 O 3.784623 1.525313 1.707595 2.238030 3.254803 22 O 3.202692 2.348961 3.316986 1.402549 2.025310 23 H 4.354308 3.194750 3.670442 3.079148 3.849415 11 12 13 14 15 11 H 0.000000 12 H 4.858531 0.000000 13 C 2.214532 3.513326 0.000000 14 H 2.477538 4.264613 1.105103 0.000000 15 H 2.643618 4.111295 1.111589 1.763991 0.000000 16 C 3.503909 2.199904 1.541317 2.189331 2.179119 17 H 4.073204 2.528557 2.192501 2.331579 2.969462 18 H 4.285475 2.533028 2.177853 2.815966 2.290279 19 C 3.869395 4.340216 4.651402 5.040078 5.562272 20 H 3.868797 4.465298 4.816180 5.384691 5.572918 21 O 4.299286 3.199460 4.361891 4.800538 5.328621 22 O 2.765199 4.595292 3.816823 3.990114 4.748077 23 H 4.746884 5.228929 5.625376 5.894255 6.575475 16 17 18 19 20 16 C 0.000000 17 H 1.107366 0.000000 18 H 1.110321 1.763019 0.000000 19 C 4.696758 4.894368 5.717291 0.000000 20 H 4.929094 5.346923 5.852468 1.099221 0.000000 21 O 3.954365 4.019058 4.925599 1.422400 2.073700 22 O 4.244400 4.402571 5.319794 1.447408 2.083562 23 H 5.659706 5.725220 6.704207 1.098823 1.861391 21 22 23 21 O 0.000000 22 O 2.265895 0.000000 23 H 2.064783 2.068367 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707054 0.855183 1.383433 2 6 0 -1.128655 1.355007 0.164646 3 6 0 -0.878582 -1.324375 0.412033 4 6 0 -0.551977 -0.542697 1.509877 5 1 0 -0.326927 1.515050 2.158462 6 1 0 -0.028485 -0.959075 2.364533 7 6 0 0.554749 0.730177 -1.017818 8 1 0 0.524181 1.814531 -1.114173 9 6 0 0.593666 -0.650364 -0.895144 10 1 0 0.238704 -1.384128 -1.612721 11 1 0 -0.624040 -2.384955 0.399258 12 1 0 -1.106665 2.432035 -0.011841 13 6 0 -2.052147 -0.922772 -0.453197 14 1 0 -2.062358 -1.483515 -1.405414 15 1 0 -2.978997 -1.227027 0.079729 16 6 0 -2.089435 0.595084 -0.718490 17 1 0 -1.890618 0.810308 -1.786389 18 1 0 -3.114595 0.976855 -0.528462 19 6 0 2.449144 -0.035433 0.312664 20 1 0 2.309850 -0.071189 1.402437 21 8 0 1.799696 1.111052 -0.223072 22 8 0 1.754163 -1.153424 -0.289074 23 1 0 3.490827 -0.058783 -0.036283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9729102 1.0690568 0.9862709 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0389003235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3c\exercise 2\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000001 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370661330222E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 1.0010 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 -0.000134246 -0.000154313 -0.000008046 2 6 -0.010894043 0.004029286 0.007655965 3 6 -0.004820216 -0.002444374 0.004422800 4 6 -0.000021250 0.000347071 0.000193572 5 1 0.000028797 -0.000009547 -0.000021718 6 1 -0.000060986 -0.000005072 0.000019860 7 6 0.065347869 0.001649595 0.056707098 8 1 -0.029705710 -0.002353491 -0.035883674 9 6 -0.018466929 -0.000273450 -0.032320539 10 1 0.000049794 -0.000151023 -0.000310674 11 1 0.000034991 0.000007316 0.000000447 12 1 0.000082607 -0.000050120 -0.000157133 13 6 -0.000148670 0.000033312 -0.000596173 14 1 0.000086519 0.000069877 -0.000048467 15 1 0.000007427 -0.000057440 -0.000066220 16 6 -0.000175240 -0.000237688 0.000651493 17 1 -0.000666233 -0.000238103 -0.000213035 18 1 0.000113485 0.000058533 0.000256132 19 6 -0.000056523 -0.000040821 -0.000164226 20 1 -0.000004413 0.000005186 -0.000014160 21 8 -0.000477959 -0.000325960 -0.000153245 22 8 -0.000094792 0.000147631 0.000071838 23 1 -0.000024278 -0.000006405 -0.000021893 ------------------------------------------------------------------- Cartesian Forces: Max 0.065347869 RMS 0.012794200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Bend failed for angle 8 - 7 - 9 Tors failed for dihedral 9 - 7 - 8 - 17 Tors failed for dihedral 8 - 7 - 9 - 3 Tors failed for dihedral 8 - 7 - 9 - 10 Tors failed for dihedral 8 - 7 - 9 - 22 FormBX had a problem. Error termination via Lnk1e in C:\G09W\l103.exe at Thu Nov 02 14:50:49 2017. Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1