Entering Link 1 = C:\G09W\l1.exe PID= 1156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %chk=H:\3rdyearlab\Module 3\dielsalder_guess_exo_1.chk ------------------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g scrf=check geom=connectivity ------------------------------------------------------------------- 1/5=1,14=-1,18=120,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.28339 0.7188 -0.66149 C 1.39206 1.37393 0.12186 C 1.40973 -1.3678 0.11178 C 2.29183 -0.6957 -0.66719 C -0.41245 0.67957 -1.15699 C -0.40963 -0.67747 -1.15962 H -0.05726 -1.3217 -1.92665 H 1.27547 -2.4266 -0.00915 H 1.24567 2.43211 0.00985 C 0.9538 -0.7845 1.43666 H 0.00098 -1.19006 1.7397 H 1.67332 -1.12536 2.17377 C 0.94357 0.77464 1.44231 H -0.01464 1.16476 1.74853 H 1.65857 1.11959 2.18186 H 2.82349 -1.208 -1.4462 H 2.80913 1.24376 -1.43609 C -1.44627 1.14018 -0.19962 C -1.43942 -1.14617 -0.20235 H -0.06392 1.32766 -1.92259 O -1.97259 -0.00507 0.39864 O -1.8173 2.23544 0.08371 O -1.80392 -2.24399 0.0795 The following ModRedundant input section has been read: B 2 5 D B 3 6 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3555 estimate D2E/DX2 ! ! R2 R(1,4) 1.4145 estimate D2E/DX2 ! ! R3 R(1,17) 1.0733 estimate D2E/DX2 ! ! R4 R(2,5) 2.3182 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,9) 1.0741 estimate D2E/DX2 ! ! R6 R(2,13) 1.5179 estimate D2E/DX2 ! ! R7 R(3,4) 1.3552 estimate D2E/DX2 ! ! R8 R(3,6) 2.3244 calc D2E/DXDY, step= 0.0026 ! ! R9 R(3,8) 1.0741 estimate D2E/DX2 ! ! R10 R(3,10) 1.5177 estimate D2E/DX2 ! ! R11 R(4,16) 1.0733 estimate D2E/DX2 ! ! R12 R(5,6) 1.357 estimate D2E/DX2 ! ! R13 R(5,18) 1.4824 estimate D2E/DX2 ! ! R14 R(5,20) 1.0619 estimate D2E/DX2 ! ! R15 R(6,7) 1.0619 estimate D2E/DX2 ! ! R16 R(6,19) 1.4821 estimate D2E/DX2 ! ! R17 R(10,11) 1.079 estimate D2E/DX2 ! ! R18 R(10,12) 1.085 estimate D2E/DX2 ! ! R19 R(10,13) 1.5592 estimate D2E/DX2 ! ! R20 R(13,14) 1.0789 estimate D2E/DX2 ! ! R21 R(13,15) 1.085 estimate D2E/DX2 ! ! R22 R(18,21) 1.3952 estimate D2E/DX2 ! ! R23 R(18,22) 1.1906 estimate D2E/DX2 ! ! R24 R(19,21) 1.3956 estimate D2E/DX2 ! ! R25 R(19,23) 1.1906 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.3115 estimate D2E/DX2 ! ! A2 A(2,1,17) 120.1847 estimate D2E/DX2 ! ! A3 A(4,1,17) 118.8987 estimate D2E/DX2 ! ! A4 A(1,2,5) 92.768 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.3646 estimate D2E/DX2 ! ! A6 A(1,2,13) 120.413 estimate D2E/DX2 ! ! A7 A(5,2,9) 97.5546 estimate D2E/DX2 ! ! A8 A(5,2,13) 97.5652 estimate D2E/DX2 ! ! A9 A(9,2,13) 116.0669 estimate D2E/DX2 ! ! A10 A(4,3,6) 92.7384 estimate D2E/DX2 ! ! A11 A(4,3,8) 120.3656 estimate D2E/DX2 ! ! A12 A(4,3,10) 120.4439 estimate D2E/DX2 ! ! A13 A(6,3,8) 97.6626 estimate D2E/DX2 ! ! A14 A(6,3,10) 97.3658 estimate D2E/DX2 ! ! A15 A(8,3,10) 116.0775 estimate D2E/DX2 ! ! A16 A(1,4,3) 119.3226 estimate D2E/DX2 ! ! A17 A(1,4,16) 118.8935 estimate D2E/DX2 ! ! A18 A(3,4,16) 120.1914 estimate D2E/DX2 ! ! A19 A(2,5,6) 107.3964 estimate D2E/DX2 ! ! A20 A(2,5,18) 95.3659 estimate D2E/DX2 ! ! A21 A(2,5,20) 87.6753 estimate D2E/DX2 ! ! A22 A(6,5,18) 108.2654 estimate D2E/DX2 ! ! A23 A(6,5,20) 127.4623 estimate D2E/DX2 ! ! A24 A(18,5,20) 120.3228 estimate D2E/DX2 ! ! A25 A(3,6,5) 107.3107 estimate D2E/DX2 ! ! A26 A(3,6,7) 87.4317 estimate D2E/DX2 ! ! A27 A(3,6,19) 95.546 estimate D2E/DX2 ! ! A28 A(5,6,7) 127.5018 estimate D2E/DX2 ! ! A29 A(5,6,19) 108.2736 estimate D2E/DX2 ! ! A30 A(7,6,19) 120.3495 estimate D2E/DX2 ! ! A31 A(3,10,11) 111.4692 estimate D2E/DX2 ! ! A32 A(3,10,12) 105.8489 estimate D2E/DX2 ! ! A33 A(3,10,13) 112.9208 estimate D2E/DX2 ! ! A34 A(11,10,12) 106.0646 estimate D2E/DX2 ! ! A35 A(11,10,13) 111.6572 estimate D2E/DX2 ! ! A36 A(12,10,13) 108.4232 estimate D2E/DX2 ! ! A37 A(2,13,10) 112.9371 estimate D2E/DX2 ! ! A38 A(2,13,14) 111.5036 estimate D2E/DX2 ! ! A39 A(2,13,15) 105.8273 estimate D2E/DX2 ! ! A40 A(10,13,14) 111.6181 estimate D2E/DX2 ! ! A41 A(10,13,15) 108.4254 estimate D2E/DX2 ! ! A42 A(14,13,15) 106.0721 estimate D2E/DX2 ! ! A43 A(5,18,21) 106.5561 estimate D2E/DX2 ! ! A44 A(5,18,22) 131.0608 estimate D2E/DX2 ! ! A45 A(21,18,22) 122.3798 estimate D2E/DX2 ! ! A46 A(6,19,21) 106.5605 estimate D2E/DX2 ! ! A47 A(6,19,23) 131.0894 estimate D2E/DX2 ! ! A48 A(21,19,23) 122.347 estimate D2E/DX2 ! ! A49 A(18,21,19) 110.024 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -68.3908 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -168.8116 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 32.05 estimate D2E/DX2 ! ! D4 D(17,1,2,5) 97.0105 estimate D2E/DX2 ! ! D5 D(17,1,2,9) -3.4102 estimate D2E/DX2 ! ! D6 D(17,1,2,13) -162.5486 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0779 estimate D2E/DX2 ! ! D8 D(2,1,4,16) 165.5689 estimate D2E/DX2 ! ! D9 D(17,1,4,3) -165.6678 estimate D2E/DX2 ! ! D10 D(17,1,4,16) -0.021 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 58.3433 estimate D2E/DX2 ! ! D12 D(1,2,5,18) 169.4015 estimate D2E/DX2 ! ! D13 D(1,2,5,20) -70.3535 estimate D2E/DX2 ! ! D14 D(9,2,5,6) 179.4701 estimate D2E/DX2 ! ! D15 D(9,2,5,18) -69.4716 estimate D2E/DX2 ! ! D16 D(9,2,5,20) 50.7733 estimate D2E/DX2 ! ! D17 D(13,2,5,6) -62.8343 estimate D2E/DX2 ! ! D18 D(13,2,5,18) 48.224 estimate D2E/DX2 ! ! D19 D(13,2,5,20) 168.4689 estimate D2E/DX2 ! ! D20 D(1,2,13,10) -30.1157 estimate D2E/DX2 ! ! D21 D(1,2,13,14) -156.7498 estimate D2E/DX2 ! ! D22 D(1,2,13,15) 88.3541 estimate D2E/DX2 ! ! D23 D(5,2,13,10) 67.611 estimate D2E/DX2 ! ! D24 D(5,2,13,14) -59.0231 estimate D2E/DX2 ! ! D25 D(5,2,13,15) -173.9192 estimate D2E/DX2 ! ! D26 D(9,2,13,10) 169.8865 estimate D2E/DX2 ! ! D27 D(9,2,13,14) 43.2524 estimate D2E/DX2 ! ! D28 D(9,2,13,15) -71.6437 estimate D2E/DX2 ! ! D29 D(6,3,4,1) 68.2411 estimate D2E/DX2 ! ! D30 D(6,3,4,16) -97.2162 estimate D2E/DX2 ! ! D31 D(8,3,4,1) 168.7704 estimate D2E/DX2 ! ! D32 D(8,3,4,16) 3.3131 estimate D2E/DX2 ! ! D33 D(10,3,4,1) -31.9533 estimate D2E/DX2 ! ! D34 D(10,3,4,16) 162.5894 estimate D2E/DX2 ! ! D35 D(4,3,6,5) -57.8334 estimate D2E/DX2 ! ! D36 D(4,3,6,7) 70.7996 estimate D2E/DX2 ! ! D37 D(4,3,6,19) -168.9483 estimate D2E/DX2 ! ! D38 D(8,3,6,5) -178.9706 estimate D2E/DX2 ! ! D39 D(8,3,6,7) -50.3375 estimate D2E/DX2 ! ! D40 D(8,3,6,19) 69.9145 estimate D2E/DX2 ! ! D41 D(10,3,6,5) 63.3432 estimate D2E/DX2 ! ! D42 D(10,3,6,7) -168.0238 estimate D2E/DX2 ! ! D43 D(10,3,6,19) -47.7717 estimate D2E/DX2 ! ! D44 D(4,3,10,11) 156.7566 estimate D2E/DX2 ! ! D45 D(4,3,10,12) -88.3611 estimate D2E/DX2 ! ! D46 D(4,3,10,13) 30.1109 estimate D2E/DX2 ! ! D47 D(6,3,10,11) 59.1798 estimate D2E/DX2 ! ! D48 D(6,3,10,12) 174.0622 estimate D2E/DX2 ! ! D49 D(6,3,10,13) -67.4658 estimate D2E/DX2 ! ! D50 D(8,3,10,11) -43.1156 estimate D2E/DX2 ! ! D51 D(8,3,10,12) 71.7668 estimate D2E/DX2 ! ! D52 D(8,3,10,13) -169.7613 estimate D2E/DX2 ! ! D53 D(2,5,6,3) -0.2794 estimate D2E/DX2 ! ! D54 D(2,5,6,7) -100.6494 estimate D2E/DX2 ! ! D55 D(2,5,6,19) 101.8151 estimate D2E/DX2 ! ! D56 D(18,5,6,3) -102.2029 estimate D2E/DX2 ! ! D57 D(18,5,6,7) 157.4271 estimate D2E/DX2 ! ! D58 D(18,5,6,19) -0.1084 estimate D2E/DX2 ! ! D59 D(20,5,6,3) 100.4711 estimate D2E/DX2 ! ! D60 D(20,5,6,7) 0.1011 estimate D2E/DX2 ! ! D61 D(20,5,6,19) -157.4345 estimate D2E/DX2 ! ! D62 D(2,5,18,21) -106.8309 estimate D2E/DX2 ! ! D63 D(2,5,18,22) 72.5058 estimate D2E/DX2 ! ! D64 D(6,5,18,21) 3.4871 estimate D2E/DX2 ! ! D65 D(6,5,18,22) -177.1762 estimate D2E/DX2 ! ! D66 D(20,5,18,21) 162.7258 estimate D2E/DX2 ! ! D67 D(20,5,18,22) -17.9375 estimate D2E/DX2 ! ! D68 D(3,6,19,21) 106.9901 estimate D2E/DX2 ! ! D69 D(3,6,19,23) -72.3678 estimate D2E/DX2 ! ! D70 D(5,6,19,21) -3.3073 estimate D2E/DX2 ! ! D71 D(5,6,19,23) 177.3347 estimate D2E/DX2 ! ! D72 D(7,6,19,21) -162.7416 estimate D2E/DX2 ! ! D73 D(7,6,19,23) 17.9004 estimate D2E/DX2 ! ! D74 D(3,10,13,2) -0.0144 estimate D2E/DX2 ! ! D75 D(3,10,13,14) 126.5588 estimate D2E/DX2 ! ! D76 D(3,10,13,15) -116.9597 estimate D2E/DX2 ! ! D77 D(11,10,13,2) -126.5601 estimate D2E/DX2 ! ! D78 D(11,10,13,14) 0.0132 estimate D2E/DX2 ! ! D79 D(11,10,13,15) 116.4947 estimate D2E/DX2 ! ! D80 D(12,10,13,2) 116.9465 estimate D2E/DX2 ! ! D81 D(12,10,13,14) -116.4803 estimate D2E/DX2 ! ! D82 D(12,10,13,15) 0.0013 estimate D2E/DX2 ! ! D83 D(5,18,21,19) -5.6634 estimate D2E/DX2 ! ! D84 D(22,18,21,19) 174.9288 estimate D2E/DX2 ! ! D85 D(6,19,21,18) 5.6001 estimate D2E/DX2 ! ! D86 D(23,19,21,18) -174.9727 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283393 0.718804 -0.661486 2 6 0 1.392056 1.373928 0.121861 3 6 0 1.409729 -1.367801 0.111780 4 6 0 2.291827 -0.695698 -0.667189 5 6 0 -0.412445 0.679566 -1.156992 6 6 0 -0.409626 -0.677473 -1.159615 7 1 0 -0.057259 -1.321705 -1.926653 8 1 0 1.275470 -2.426598 -0.009148 9 1 0 1.245669 2.432110 0.009848 10 6 0 0.953802 -0.784502 1.436658 11 1 0 0.000984 -1.190064 1.739700 12 1 0 1.673320 -1.125358 2.173772 13 6 0 0.943567 0.774642 1.442312 14 1 0 -0.014642 1.164756 1.748535 15 1 0 1.658567 1.119589 2.181864 16 1 0 2.823487 -1.207999 -1.446199 17 1 0 2.809129 1.243763 -1.436085 18 6 0 -1.446271 1.140184 -0.199616 19 6 0 -1.439421 -1.146174 -0.202350 20 1 0 -0.063915 1.327665 -1.922588 21 8 0 -1.972591 -0.005073 0.398635 22 8 0 -1.817301 2.235438 0.083708 23 8 0 -1.803918 -2.243993 0.079503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355471 0.000000 3 C 2.390638 2.741805 0.000000 4 C 1.414538 2.390720 1.355217 0.000000 5 C 2.741279 2.318152 3.020234 3.073166 0.000000 6 C 3.074097 3.016038 2.324447 2.746027 1.357044 7 H 3.353055 3.682847 2.511849 2.737945 2.173389 8 H 3.366750 3.804570 1.074104 2.112348 3.716834 9 H 2.112576 1.074116 3.804817 3.366899 2.679975 10 C 2.903437 2.565068 1.517699 2.494868 3.276758 11 H 3.823462 3.335647 2.160157 3.359387 3.472357 12 H 3.436832 3.245902 2.092862 2.939085 4.324599 13 C 2.494838 1.517852 2.564700 2.903394 2.933289 14 H 3.359768 2.160699 3.334914 3.823194 2.972497 15 H 2.938652 2.092685 3.245656 3.437061 3.953564 16 H 2.149429 3.342777 2.109868 1.073299 3.757366 17 H 1.073306 2.110033 3.342825 2.149491 3.282492 18 C 3.781703 2.866021 3.813619 4.190759 1.482407 19 C 4.189068 3.804378 2.874970 3.786980 2.302031 20 H 2.733303 2.510331 3.684538 3.349559 1.061905 21 O 4.445364 3.646793 3.657787 4.449518 2.307111 22 O 4.435221 3.323195 4.837132 5.102973 2.435917 23 O 5.102288 4.827566 3.331108 4.441835 3.465878 6 7 8 9 10 6 C 0.000000 7 H 1.061858 0.000000 8 H 2.687483 2.583366 0.000000 9 H 3.711758 4.420269 4.858836 0.000000 10 C 2.934454 3.552842 2.211404 3.530943 0.000000 11 H 2.972773 3.669178 2.492350 4.202591 1.078971 12 H 3.956101 4.454991 2.572286 4.185813 1.085001 13 C 3.272582 4.092217 3.530558 2.211428 1.559188 14 H 3.465134 4.437489 4.201389 2.493512 2.198808 15 H 4.321150 5.077784 4.186018 2.571157 2.162773 16 H 3.288861 2.922750 2.438535 4.226106 3.462070 17 H 3.758719 3.877946 4.226087 2.438709 3.976022 18 C 2.302196 3.312537 4.490667 2.993240 3.484559 19 C 1.482065 2.216845 3.007898 4.478711 2.923127 20 H 2.173067 2.649381 4.421504 2.582464 4.096526 21 O 2.307191 3.287701 4.071852 4.055640 3.201371 22 O 3.465898 4.448883 5.595394 3.070166 4.316193 23 O 2.435867 2.815331 3.086071 5.583079 3.402499 11 12 13 14 15 11 H 0.000000 12 H 1.728963 0.000000 13 C 2.199312 2.162771 0.000000 14 H 2.354888 2.876572 1.078947 0.000000 15 H 2.877080 2.245010 1.084966 1.729001 0.000000 16 H 4.256383 3.799198 3.975985 4.887870 4.465148 17 H 4.888232 4.464737 3.462018 4.256963 3.798522 18 C 3.359397 4.527417 2.922477 2.417738 3.913041 19 C 2.418316 3.916063 3.474634 3.343104 4.518373 20 H 4.444718 5.080893 3.555756 3.675066 4.456094 21 O 2.664143 4.206997 3.193931 2.650338 4.198819 22 O 4.216934 5.277097 3.406188 2.677235 4.210586 23 O 2.669212 4.210521 4.303264 4.196039 5.265207 16 17 18 19 20 16 H 0.000000 17 H 2.451825 0.000000 18 C 5.029788 4.432608 0.000000 19 C 4.441100 5.028328 2.286370 0.000000 20 H 3.872161 2.915152 2.216909 3.312267 0.000000 21 O 5.277577 5.271683 1.395181 1.395552 3.287448 22 O 5.977858 4.969613 1.190596 3.414663 2.814896 23 O 4.981358 5.978433 3.414450 1.190590 4.448900 21 22 23 21 O 0.000000 22 O 2.267859 0.000000 23 O 2.267832 4.479453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283393 -0.718804 -0.661486 2 6 0 -1.392056 -1.373928 0.121861 3 6 0 -1.409729 1.367801 0.111780 4 6 0 -2.291827 0.695698 -0.667189 5 6 0 0.412445 -0.679566 -1.156992 6 6 0 0.409626 0.677473 -1.159615 7 1 0 0.057259 1.321705 -1.926653 8 1 0 -1.275470 2.426598 -0.009148 9 1 0 -1.245669 -2.432110 0.009848 10 6 0 -0.953802 0.784502 1.436658 11 1 0 -0.000984 1.190064 1.739700 12 1 0 -1.673320 1.125358 2.173772 13 6 0 -0.943567 -0.774642 1.442312 14 1 0 0.014642 -1.164756 1.748535 15 1 0 -1.658567 -1.119589 2.181864 16 1 0 -2.823487 1.207999 -1.446199 17 1 0 -2.809129 -1.243763 -1.436085 18 6 0 1.446271 -1.140184 -0.199616 19 6 0 1.439421 1.146174 -0.202350 20 1 0 0.063915 -1.327665 -1.922588 21 8 0 1.972591 0.005073 0.398635 22 8 0 1.817301 -2.235438 0.083708 23 8 0 1.803918 2.243993 0.079503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1967499 0.8969736 0.6848931 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.1472888605 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.604817435 A.U. after 16 cycles Convg = 0.8479D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52607 -20.47910 -20.47858 -11.35768 -11.35676 Alpha occ. eigenvalues -- -11.22394 -11.22344 -11.21547 -11.21481 -11.19326 Alpha occ. eigenvalues -- -11.19282 -11.19244 -11.19207 -1.50950 -1.44629 Alpha occ. eigenvalues -- -1.39397 -1.17593 -1.12300 -1.04640 -1.04019 Alpha occ. eigenvalues -- -0.94265 -0.87806 -0.84350 -0.83981 -0.79975 Alpha occ. eigenvalues -- -0.73030 -0.70800 -0.69922 -0.68911 -0.66107 Alpha occ. eigenvalues -- -0.64153 -0.63096 -0.62048 -0.61511 -0.61052 Alpha occ. eigenvalues -- -0.57986 -0.57441 -0.57182 -0.51795 -0.51482 Alpha occ. eigenvalues -- -0.49715 -0.48331 -0.47534 -0.46187 -0.44354 Alpha occ. eigenvalues -- -0.36092 -0.32176 Alpha virt. eigenvalues -- 0.05482 0.09773 0.22269 0.22420 0.23839 Alpha virt. eigenvalues -- 0.27530 0.28227 0.28648 0.30232 0.30456 Alpha virt. eigenvalues -- 0.33405 0.33888 0.35345 0.36195 0.38289 Alpha virt. eigenvalues -- 0.39074 0.41083 0.41216 0.42061 0.44649 Alpha virt. eigenvalues -- 0.47408 0.49893 0.56752 0.57460 0.65567 Alpha virt. eigenvalues -- 0.67960 0.68186 0.73639 0.83524 0.87905 Alpha virt. eigenvalues -- 0.89627 0.89873 0.93442 0.94350 0.97818 Alpha virt. eigenvalues -- 0.98567 0.99913 1.02116 1.03618 1.03880 Alpha virt. eigenvalues -- 1.07403 1.07519 1.07833 1.11226 1.11776 Alpha virt. eigenvalues -- 1.12830 1.16252 1.18470 1.21779 1.23217 Alpha virt. eigenvalues -- 1.26560 1.26965 1.29372 1.29594 1.30328 Alpha virt. eigenvalues -- 1.32137 1.34186 1.34529 1.35956 1.38659 Alpha virt. eigenvalues -- 1.40052 1.42435 1.43249 1.50434 1.54057 Alpha virt. eigenvalues -- 1.60809 1.63918 1.69401 1.76290 1.76858 Alpha virt. eigenvalues -- 1.82017 1.88419 1.90344 1.93328 1.93464 Alpha virt. eigenvalues -- 1.96171 1.96655 1.99881 2.02529 2.08883 Alpha virt. eigenvalues -- 2.13273 2.16272 2.32151 2.41011 2.50947 Alpha virt. eigenvalues -- 2.62881 3.24572 3.56998 3.75498 3.96674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263366 0.468073 -0.103921 0.399660 -0.023611 -0.028087 2 C 0.468073 5.462984 -0.036355 -0.103959 0.016045 -0.018158 3 C -0.103921 -0.036355 5.459275 0.468456 -0.017808 0.016402 4 C 0.399660 -0.103959 0.468456 5.263338 -0.028019 -0.023152 5 C -0.023611 0.016045 -0.017808 -0.028019 5.958842 0.195341 6 C -0.028087 -0.018158 0.016402 -0.023152 0.195341 5.957021 7 H -0.000030 0.000466 -0.008586 -0.004820 -0.023625 0.394570 8 H 0.003112 -0.000003 0.397753 -0.037270 0.000370 -0.007415 9 H -0.037165 0.397534 -0.000001 0.003118 -0.007648 0.000388 10 C 0.008736 -0.063496 0.264740 -0.104374 -0.001527 -0.012277 11 H -0.000215 0.002892 -0.042874 0.003691 0.000437 -0.004466 12 H 0.000050 0.003747 -0.053896 -0.001810 -0.000013 0.000938 13 C -0.104419 0.264634 -0.063532 0.008734 -0.012443 -0.001614 14 H 0.003689 -0.042838 0.002890 -0.000216 -0.004425 0.000465 15 H -0.001818 -0.053841 0.003748 0.000047 0.000945 -0.000013 16 H -0.034883 0.002516 -0.037934 0.405012 0.000007 0.000689 17 H 0.405022 -0.037974 0.002518 -0.034871 0.000687 0.000007 18 C -0.000075 -0.003791 0.000863 0.000222 0.149331 -0.075627 19 C 0.000219 0.000885 -0.003392 -0.000062 -0.075888 0.149952 20 H -0.004944 -0.008822 0.000471 -0.000023 0.394615 -0.023636 21 O -0.000010 -0.000383 -0.000352 -0.000010 -0.104231 -0.104299 22 O 0.000030 -0.000108 0.000002 0.000002 -0.081964 0.003893 23 O 0.000002 0.000002 -0.000087 0.000029 0.003888 -0.081904 7 8 9 10 11 12 1 C -0.000030 0.003112 -0.037165 0.008736 -0.000215 0.000050 2 C 0.000466 -0.000003 0.397534 -0.063496 0.002892 0.003747 3 C -0.008586 0.397753 -0.000001 0.264740 -0.042874 -0.053896 4 C -0.004820 -0.037270 0.003118 -0.104374 0.003691 -0.001810 5 C -0.023625 0.000370 -0.007648 -0.001527 0.000437 -0.000013 6 C 0.394570 -0.007415 0.000388 -0.012277 -0.004466 0.000938 7 H 0.371992 0.000228 -0.000005 0.000178 0.000023 0.000002 8 H 0.000228 0.416386 0.000001 -0.033448 -0.000628 -0.000744 9 H -0.000005 0.000001 0.416138 0.002151 -0.000038 -0.000020 10 C 0.000178 -0.033448 0.002151 5.495243 0.379397 0.397534 11 H 0.000023 -0.000628 -0.000038 0.379397 0.460720 -0.025325 12 H 0.000002 -0.000744 -0.000020 0.397534 -0.025325 0.470958 13 C 0.000016 0.002151 -0.033449 0.219858 -0.033173 -0.043262 14 H -0.000007 -0.000038 -0.000613 -0.033250 -0.004090 0.001870 15 H 0.000001 -0.000020 -0.000762 -0.043252 0.001859 -0.006149 16 H 0.000177 -0.002057 -0.000033 0.002005 -0.000028 -0.000032 17 H -0.000002 -0.000033 -0.002057 0.000008 0.000001 -0.000006 18 C 0.002284 -0.000018 0.000729 0.002087 -0.000163 0.000004 19 C -0.024810 0.000696 -0.000019 -0.017535 0.002823 0.000040 20 H -0.000028 -0.000005 0.000227 0.000015 -0.000007 0.000001 21 O 0.001334 0.000019 0.000021 0.000632 0.000527 0.000024 22 O -0.000003 0.000000 0.001340 0.000033 -0.000008 0.000000 23 O -0.001113 0.001250 0.000000 -0.002867 0.003144 -0.000017 13 14 15 16 17 18 1 C -0.104419 0.003689 -0.001818 -0.034883 0.405022 -0.000075 2 C 0.264634 -0.042838 -0.053841 0.002516 -0.037974 -0.003791 3 C -0.063532 0.002890 0.003748 -0.037934 0.002518 0.000863 4 C 0.008734 -0.000216 0.000047 0.405012 -0.034871 0.000222 5 C -0.012443 -0.004425 0.000945 0.000007 0.000687 0.149331 6 C -0.001614 0.000465 -0.000013 0.000689 0.000007 -0.075627 7 H 0.000016 -0.000007 0.000001 0.000177 -0.000002 0.002284 8 H 0.002151 -0.000038 -0.000020 -0.002057 -0.000033 -0.000018 9 H -0.033449 -0.000613 -0.000762 -0.000033 -0.002057 0.000729 10 C 0.219858 -0.033250 -0.043252 0.002005 0.000008 0.002087 11 H -0.033173 -0.004090 0.001859 -0.000028 0.000001 -0.000163 12 H -0.043262 0.001870 -0.006149 -0.000032 -0.000006 0.000004 13 C 5.495095 0.379542 0.397421 0.000008 0.002006 -0.017410 14 H 0.379542 0.460511 -0.025251 0.000001 -0.000028 0.002680 15 H 0.397421 -0.025251 0.470891 -0.000006 -0.000032 0.000035 16 H 0.000008 0.000001 -0.000006 0.425973 -0.001526 0.000002 17 H 0.002006 -0.000028 -0.000032 -0.001526 0.425968 -0.000019 18 C -0.017410 0.002680 0.000035 0.000002 -0.000019 4.400938 19 C 0.002075 -0.000183 0.000004 -0.000018 0.000002 -0.083858 20 H 0.000188 0.000023 0.000002 -0.000002 0.000182 -0.024814 21 O 0.000657 0.000704 0.000026 0.000000 0.000000 0.186072 22 O -0.002803 0.002921 -0.000017 0.000000 0.000000 0.564464 23 O 0.000033 -0.000009 0.000000 0.000000 0.000000 -0.001301 19 20 21 22 23 1 C 0.000219 -0.004944 -0.000010 0.000030 0.000002 2 C 0.000885 -0.008822 -0.000383 -0.000108 0.000002 3 C -0.003392 0.000471 -0.000352 0.000002 -0.000087 4 C -0.000062 -0.000023 -0.000010 0.000002 0.000029 5 C -0.075888 0.394615 -0.104231 -0.081964 0.003888 6 C 0.149952 -0.023636 -0.104299 0.003893 -0.081904 7 H -0.024810 -0.000028 0.001334 -0.000003 -0.001113 8 H 0.000696 -0.000005 0.000019 0.000000 0.001250 9 H -0.000019 0.000227 0.000021 0.001340 0.000000 10 C -0.017535 0.000015 0.000632 0.000033 -0.002867 11 H 0.002823 -0.000007 0.000527 -0.000008 0.003144 12 H 0.000040 0.000001 0.000024 0.000000 -0.000017 13 C 0.002075 0.000188 0.000657 -0.002803 0.000033 14 H -0.000183 0.000023 0.000704 0.002921 -0.000009 15 H 0.000004 0.000002 0.000026 -0.000017 0.000000 16 H -0.000018 -0.000002 0.000000 0.000000 0.000000 17 H 0.000002 0.000182 0.000000 0.000000 0.000000 18 C -0.083858 -0.024814 0.186072 0.564464 -0.001301 19 C 4.400657 0.002288 0.186373 -0.001307 0.564183 20 H 0.002288 0.372199 0.001336 -0.001106 -0.000003 21 O 0.186373 0.001336 8.637069 -0.044687 -0.044697 22 O -0.001307 -0.001106 -0.044687 8.139757 -0.000001 23 O 0.564183 -0.000003 -0.044697 -0.000001 8.140176 Mulliken atomic charges: 1 1 C -0.212781 2 C -0.250050 3 C -0.248379 4 C -0.213723 5 C -0.339307 6 C -0.339018 7 H 0.291757 8 H 0.259713 9 H 0.260160 10 C -0.460593 11 H 0.255501 12 H 0.256105 13 C -0.460313 14 H 0.255653 15 H 0.256183 16 H 0.240128 17 H 0.240147 18 C 0.897364 19 C 0.896874 20 H 0.291844 21 O -0.716125 22 O -0.580437 23 O -0.580704 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027366 2 C 0.010110 3 C 0.011335 4 C 0.026405 5 C -0.047463 6 C -0.047262 10 C 0.051013 13 C 0.051524 18 C 0.897364 19 C 0.896874 21 O -0.716125 22 O -0.580437 23 O -0.580704 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1852.8882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1860 Y= -0.0194 Z= -2.3202 Tot= 5.6814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.3475 YY= -84.5826 ZZ= -70.0474 XY= -0.0135 XZ= -2.0444 YZ= 0.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0216 YY= -4.2568 ZZ= 10.2784 XY= -0.0135 XZ= -2.0444 YZ= 0.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4870 YYY= -0.2266 ZZZ= 1.6558 XYY= -29.3683 XXY= 0.1955 XXZ= -14.3196 XZZ= -1.1753 YZZ= 0.0020 YYZ= -6.3776 XYZ= -0.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1231.7079 YYYY= -858.7408 ZZZZ= -412.1750 XXXY= 0.2462 XXXZ= 11.9827 YYYX= -0.2772 YYYZ= 0.0997 ZZZX= 8.8752 ZZZY= -0.0302 XXYY= -376.9818 XXZZ= -246.9881 YYZZ= -186.6691 XXYZ= 0.1620 YYXZ= 0.6521 ZZXY= -0.0162 N-N= 8.231472888605D+02 E-N=-3.063426880832D+03 KE= 6.045118064108D+02 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 -0.000038279 0.000011900 -0.000016512 2 6 0.007690800 0.002929827 0.005397576 3 6 0.007465089 -0.002849428 0.005330594 4 6 0.000015514 0.000023842 -0.000051763 5 6 -0.007627893 -0.002933690 -0.005394038 6 6 -0.007494204 0.002791586 -0.005245641 7 1 0.000002716 0.000012407 -0.000018577 8 1 0.000004976 0.000003474 -0.000008918 9 1 0.000008845 -0.000000162 0.000003645 10 6 0.000026710 0.000000773 -0.000013092 11 1 -0.000006974 0.000011164 0.000002402 12 1 0.000000576 -0.000004677 -0.000007237 13 6 -0.000045471 -0.000011887 0.000016423 14 1 0.000003529 0.000000265 0.000003751 15 1 -0.000009552 -0.000002297 0.000002251 16 1 0.000002496 0.000000108 0.000001340 17 1 0.000005264 -0.000002732 0.000003871 18 6 0.000001961 -0.000007765 0.000013028 19 6 0.000008495 0.000051490 -0.000015568 20 1 -0.000011387 0.000003195 -0.000001289 21 8 0.000018798 0.000008816 -0.000011413 22 8 -0.000005196 0.000004770 -0.000003331 23 8 -0.000016814 -0.000040978 0.000012498 ------------------------------------------------------------------- Cartesian Forces: Max 0.007690800 RMS 0.002335932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009574723 RMS 0.001072361 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060219 RMS(Int)= 0.00015377 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284020 0.718958 -0.661135 2 6 0 1.392987 1.374209 0.122429 3 6 0 1.409618 -1.367693 0.111725 4 6 0 2.291938 -0.695595 -0.667105 5 6 0 -0.413391 0.679350 -1.157576 6 6 0 -0.410124 -0.677603 -1.159878 7 1 0 -0.057598 -1.321895 -1.926793 8 1 0 1.275125 -2.426444 -0.009348 9 1 0 1.246897 2.432453 0.010619 10 6 0 0.954035 -0.784378 1.436762 11 1 0 0.001159 -1.189800 1.739812 12 1 0 1.673546 -1.125457 2.173781 13 6 0 0.944301 0.774810 1.442750 14 1 0 -0.013789 1.165104 1.749117 15 1 0 1.659440 1.119441 2.182316 16 1 0 2.823467 -1.207942 -1.446175 17 1 0 2.809885 1.243856 -1.435689 18 6 0 -1.447250 1.139955 -0.200240 19 6 0 -1.439814 -1.146373 -0.202517 20 1 0 -0.065045 1.327394 -1.923303 21 8 0 -1.973281 -0.005301 0.398249 22 8 0 -1.818465 2.235188 0.082925 23 8 0 -1.804047 -2.244229 0.079533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355458 0.000000 3 C 2.390816 2.741973 0.000000 4 C 1.414588 2.390725 1.355279 0.000000 5 C 2.743000 2.320397 3.020740 3.074060 0.000000 6 C 3.075311 3.017524 2.324792 2.746687 1.356959 7 H 3.354122 3.684084 2.512045 2.738500 2.173307 8 H 3.366934 3.804763 1.074104 2.112437 3.716917 9 H 2.112568 1.074116 3.804972 3.366914 2.682276 10 C 2.903455 2.565083 1.517740 2.494820 3.277644 11 H 3.823527 3.335755 2.160109 3.359339 3.472814 12 H 3.436756 3.245781 2.092944 2.939018 4.325573 13 C 2.494854 1.517843 2.564852 2.903396 2.934985 14 H 3.359805 2.160754 3.334996 3.823181 2.973971 15 H 2.938656 2.092615 3.245857 3.437093 3.955400 16 H 2.149473 3.342797 2.109867 1.073299 3.757980 17 H 1.073306 2.110052 3.342966 2.149525 3.284132 18 C 3.783125 2.868089 3.814094 4.191508 1.482402 19 C 4.190075 3.805744 2.875238 3.787482 2.301945 20 H 2.735208 2.512581 3.685032 3.350505 1.061905 21 O 4.446511 3.648409 3.658171 4.450122 2.307075 22 O 4.436548 3.325097 4.837572 5.103670 2.435920 23 O 5.103072 4.828660 3.331215 4.442165 3.465787 6 7 8 9 10 6 C 0.000000 7 H 1.061858 0.000000 8 H 2.687420 2.583171 0.000000 9 H 3.713251 4.421583 4.859020 0.000000 10 C 2.935110 3.553284 2.211495 3.530957 0.000000 11 H 2.973164 3.669454 2.492355 4.202701 1.078971 12 H 3.956708 4.455351 2.572422 4.185693 1.085001 13 C 3.273781 4.093139 3.530730 2.211412 1.559230 14 H 3.466252 4.438400 4.201513 2.493567 2.198802 15 H 4.322351 5.078691 4.186213 2.571081 2.162862 16 H 3.289276 2.923100 2.438562 4.226145 3.462009 17 H 3.759858 3.879009 4.226232 2.438750 3.976039 18 C 2.302185 3.312525 4.490764 2.995570 3.485542 19 C 1.482076 2.216857 3.007788 4.480161 2.923832 20 H 2.172996 2.649301 4.421603 2.585034 4.097333 21 O 2.307209 3.287717 4.071880 4.057394 3.202289 22 O 3.465882 4.448871 5.595500 3.072554 4.317107 23 O 2.435873 2.815338 3.085838 5.584296 3.402976 11 12 13 14 15 11 H 0.000000 12 H 1.728973 0.000000 13 C 2.199422 2.162688 0.000000 14 H 2.354970 2.876475 1.078947 0.000000 15 H 2.877203 2.244958 1.084966 1.729001 0.000000 16 H 4.256320 3.799106 3.975985 4.887869 4.465155 17 H 4.888295 4.464659 3.462054 4.257032 3.798547 18 C 3.359978 4.528514 2.924425 2.419800 3.915165 19 C 2.418870 3.916663 3.475896 3.344451 4.519593 20 H 4.445116 5.081857 3.557308 3.676361 4.457936 21 O 2.664816 4.207923 3.195597 2.652226 4.200548 22 O 4.217446 5.278234 3.408035 2.679203 4.212856 23 O 2.669665 4.210840 4.304227 4.197152 5.266090 16 17 18 19 20 16 H 0.000000 17 H 2.451857 0.000000 18 C 5.030308 4.433997 0.000000 19 C 4.441401 5.029299 2.286341 0.000000 20 H 3.872864 2.917184 2.216883 3.312192 0.000000 21 O 5.277977 5.272798 1.395173 1.395548 3.287407 22 O 5.978363 4.970971 1.190596 3.414646 2.814875 23 O 4.981522 5.979213 3.414422 1.190590 4.448817 21 22 23 21 O 0.000000 22 O 2.267859 0.000000 23 O 2.267823 4.479441 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284103 -0.718440 -0.661927 2 6 0 -1.393552 -1.373891 0.122017 3 6 0 -1.409474 1.368014 0.111204 4 6 0 -2.291656 0.696115 -0.667953 5 6 0 0.413515 -0.679544 -1.157293 6 6 0 0.410597 0.677410 -1.159647 7 1 0 0.058543 1.321763 -1.926726 8 1 0 -1.274661 2.426726 -0.009854 9 1 0 -1.247689 -2.432177 0.010305 10 6 0 -0.954570 0.784632 1.436445 11 1 0 -0.001711 1.189821 1.739860 12 1 0 -1.674288 1.125923 2.173164 13 6 0 -0.945239 -0.774558 1.442495 14 1 0 0.012629 -1.165087 1.749258 15 1 0 -1.660762 -1.118978 2.181788 16 1 0 -2.822743 1.208568 -1.447254 17 1 0 -2.809794 -1.243232 -1.436671 18 6 0 1.446874 -1.140379 -0.199527 19 6 0 1.440026 1.145951 -0.201893 20 1 0 0.065308 -1.327527 -1.923134 21 8 0 1.972960 0.004764 0.399129 22 8 0 1.817695 -2.235696 0.083826 23 8 0 1.804428 2.243724 0.080262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966226 0.8964700 0.6846314 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0409168197 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.604865018 A.U. after 10 cycles Convg = 0.7194D-08 -V/T = 2.0018 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 -0.000212840 0.000135378 0.000022173 2 6 0.007813919 0.002933245 0.005359272 3 6 0.007685879 -0.002767965 0.005325093 4 6 -0.000106112 -0.000181407 0.000012036 5 6 -0.007670452 -0.003007653 -0.005430687 6 6 -0.007534331 0.002907053 -0.005313648 7 1 0.000028872 0.000008390 -0.000003049 8 1 0.000005722 0.000006045 -0.000007978 9 1 -0.000003799 -0.000003416 -0.000013023 10 6 0.000003131 -0.000009922 -0.000028234 11 1 -0.000019227 0.000030467 0.000013986 12 1 -0.000001945 -0.000025133 -0.000019314 13 6 -0.000097535 -0.000038070 -0.000047769 14 1 -0.000025550 0.000011177 -0.000019353 15 1 -0.000011315 -0.000011405 0.000007363 16 1 -0.000001350 0.000004694 -0.000009917 17 1 0.000000502 -0.000001228 0.000005297 18 6 0.000083407 0.000010378 0.000074488 19 6 -0.000003142 0.000037220 0.000061798 20 1 0.000069859 0.000017239 0.000041235 21 8 0.000013252 -0.000018928 -0.000019296 22 8 -0.000010774 -0.000004595 -0.000008607 23 8 -0.000006172 -0.000031565 -0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.007813919 RMS 0.002360468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009458510 RMS 0.001066425 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060209 RMS(Int)= 0.00015384 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283505 0.718701 -0.661403 2 6 0 1.391945 1.373818 0.121805 3 6 0 1.410664 -1.368078 0.112342 4 6 0 2.292456 -0.695849 -0.666841 5 6 0 -0.412945 0.679694 -1.157253 6 6 0 -0.410575 -0.677260 -1.160196 7 1 0 -0.058393 -1.321438 -1.927363 8 1 0 1.276702 -2.426936 -0.008384 9 1 0 1.245327 2.431952 0.009647 10 6 0 0.954538 -0.784666 1.437092 11 1 0 0.001841 -1.190407 1.740277 12 1 0 1.674191 -1.125206 2.174222 13 6 0 0.943802 0.774519 1.442415 14 1 0 -0.014463 1.164493 1.748645 15 1 0 1.658793 1.119687 2.181874 16 1 0 2.824244 -1.208087 -1.445804 17 1 0 2.809110 1.243704 -1.436061 18 6 0 -1.446666 1.140382 -0.199781 19 6 0 -1.440404 -1.145948 -0.202969 20 1 0 -0.064256 1.327853 -1.922726 21 8 0 -1.973284 -0.004846 0.398253 22 8 0 -1.817431 2.235675 0.083741 23 8 0 -1.805086 -2.243747 0.078724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355534 0.000000 3 C 2.390644 2.741977 0.000000 4 C 1.414588 2.390900 1.355203 0.000000 5 C 2.741940 2.318497 3.021720 3.074381 0.000000 6 C 3.074991 3.016543 2.326692 2.747749 1.356960 7 H 3.354000 3.683339 2.514101 2.739849 2.173318 8 H 3.366766 3.804729 1.074104 2.112341 3.718327 9 H 2.112665 1.074116 3.805012 3.367084 2.679912 10 C 2.903437 2.565221 1.517690 2.494885 3.277955 11 H 3.823448 3.335730 2.160213 3.359423 3.473472 12 H 3.436862 3.246105 2.092793 2.939088 4.325797 13 C 2.494788 1.517894 2.564718 2.903414 2.933944 14 H 3.359720 2.160650 3.335025 3.823260 2.972887 15 H 2.938584 2.092766 3.245536 3.436986 3.954169 16 H 2.149464 3.342920 2.109888 1.073299 3.758507 17 H 1.073306 2.110032 3.342845 2.149534 3.282908 18 C 3.782207 2.866291 3.814987 4.191768 1.482418 19 C 4.189818 3.804853 2.877039 3.788405 2.302021 20 H 2.733859 2.510526 3.685774 3.350628 1.061905 21 O 4.445969 3.647178 3.659406 4.450668 2.307130 22 O 4.435553 3.323303 4.838228 5.103761 2.435923 23 O 5.102985 4.828006 3.333013 4.443164 3.465862 6 7 8 9 10 6 C 0.000000 7 H 1.061858 0.000000 8 H 2.689785 2.585940 0.000000 9 H 3.711839 4.420366 4.859023 0.000000 10 C 2.936150 3.554394 2.211389 3.531118 0.000000 11 H 2.974248 3.670475 2.492406 4.202717 1.078971 12 H 3.957935 4.456833 2.572211 4.186011 1.085001 13 C 3.273467 4.093023 3.530574 2.211521 1.559231 14 H 3.465590 4.437885 4.201502 2.493519 2.198919 15 H 4.322121 5.078745 4.185900 2.571296 2.162691 16 H 3.290503 2.924782 2.438577 4.226252 3.462106 17 H 3.759333 3.878648 4.226125 2.438735 3.976020 18 C 2.302109 3.312462 4.492118 2.993132 3.485820 19 C 1.482059 2.216819 3.010226 4.478809 2.925077 20 H 2.172986 2.649302 4.422817 2.582268 4.097445 21 O 2.307154 3.287660 4.073608 4.055670 3.203037 22 O 3.465806 4.448799 5.596614 3.069935 4.317155 23 O 2.435870 2.815311 3.088457 5.583185 3.404351 11 12 13 14 15 11 H 0.000000 12 H 1.728963 0.000000 13 C 2.199306 2.162860 0.000000 14 H 2.354971 2.876697 1.078947 0.000000 15 H 2.876983 2.244959 1.084966 1.729011 0.000000 16 H 4.256453 3.799221 3.976003 4.887934 4.465071 17 H 4.888229 4.464742 3.461956 4.256900 3.798429 18 C 3.360741 4.528634 2.923183 2.418295 3.913640 19 C 2.420383 3.918185 3.475618 3.343687 4.519469 20 H 4.445626 5.081798 3.556196 3.675341 4.456452 21 O 2.666028 4.208723 3.194851 2.651018 4.199745 22 O 4.218045 5.277978 3.406667 2.677692 4.210905 23 O 2.671192 4.212791 4.304180 4.196554 5.266344 16 17 18 19 20 16 H 0.000000 17 H 2.451857 0.000000 18 C 5.030761 4.432911 0.000000 19 C 4.442491 5.028850 2.286341 0.000000 20 H 3.873226 2.915503 2.216922 3.312256 0.000000 21 O 5.278694 5.272085 1.395177 1.395544 3.287464 22 O 5.978642 4.969778 1.190596 3.414634 2.814902 23 O 4.982718 5.978938 3.414433 1.190590 4.448889 21 22 23 21 O 0.000000 22 O 2.267850 0.000000 23 O 2.267832 4.479441 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283226 -0.719202 -0.662245 2 6 0 -1.391814 -1.374128 0.121290 3 6 0 -1.411215 1.367765 0.111929 4 6 0 -2.292529 0.695346 -0.667630 5 6 0 0.413411 -0.679500 -1.157024 6 6 0 0.410702 0.677454 -1.159914 7 1 0 0.058663 1.321575 -1.927195 8 1 0 -1.277470 2.426661 -0.008701 9 1 0 -1.244885 -2.432221 0.009147 10 6 0 -0.955468 0.784413 1.436837 11 1 0 -0.002993 1.190381 1.740416 12 1 0 -1.675499 1.124743 2.173695 13 6 0 -0.944344 -0.774770 1.442101 14 1 0 0.013897 -1.164515 1.748696 15 1 0 -1.659542 -1.120146 2.181262 16 1 0 -2.824137 1.207482 -1.446784 17 1 0 -2.808393 -1.244305 -1.437134 18 6 0 1.446867 -1.139968 -0.199161 19 6 0 1.440034 1.146361 -0.202260 20 1 0 0.065187 -1.327715 -1.922661 21 8 0 1.972961 0.005368 0.399128 22 8 0 1.817794 -2.235179 0.084464 23 8 0 1.804329 2.244239 0.079623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966247 0.8964684 0.6846303 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0409383567 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.604864175 A.U. after 11 cycles Convg = 0.1201D-08 -V/T = 2.0018 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 -0.000162795 0.000214932 0.000048538 2 6 0.007912903 0.002849899 0.005391680 3 6 0.007587586 -0.002850965 0.005292683 4 6 -0.000156509 -0.000100563 -0.000014141 5 6 -0.007667892 -0.003047765 -0.005462211 6 6 -0.007536214 0.002864327 -0.005281792 7 1 0.000083559 -0.000001357 0.000023524 8 1 -0.000007154 0.000006634 -0.000025071 9 1 0.000009592 -0.000002800 0.000004660 10 6 -0.000025331 0.000026631 -0.000076893 11 1 -0.000035913 0.000000424 -0.000020714 12 1 -0.000001354 0.000004447 -0.000002095 13 6 -0.000069301 -0.000001739 0.000001152 14 1 -0.000008667 -0.000019321 0.000015057 15 1 -0.000012336 0.000018171 -0.000009609 16 1 -0.000002239 -0.000001392 0.000002704 17 1 0.000001571 -0.000007296 -0.000007427 18 6 -0.000008842 0.000006286 0.000089727 19 6 0.000088658 0.000033767 0.000045506 20 1 0.000014604 0.000007178 0.000014122 21 8 0.000012842 0.000036408 -0.000019325 22 8 0.000005304 -0.000004294 -0.000017514 23 8 -0.000022070 -0.000031613 0.000007436 ------------------------------------------------------------------- Cartesian Forces: Max 0.007912903 RMS 0.002360583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009582159 RMS 0.001066658 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02569 0.00472 0.00895 0.01142 0.01153 Eigenvalues --- 0.01417 0.02004 0.02037 0.02328 0.02565 Eigenvalues --- 0.02891 0.03294 0.03586 0.03649 0.03901 Eigenvalues --- 0.04315 0.04729 0.04775 0.05013 0.05274 Eigenvalues --- 0.07139 0.07442 0.07700 0.07721 0.08086 Eigenvalues --- 0.08410 0.08795 0.09772 0.10363 0.10917 Eigenvalues --- 0.11777 0.12792 0.13045 0.14640 0.15573 Eigenvalues --- 0.15616 0.20264 0.22288 0.24821 0.25002 Eigenvalues --- 0.25013 0.28356 0.30094 0.32227 0.33316 Eigenvalues --- 0.35397 0.35401 0.36124 0.36127 0.36569 Eigenvalues --- 0.36715 0.36716 0.36816 0.36817 0.38272 Eigenvalues --- 0.38279 0.41235 0.45088 0.47417 0.48126 Eigenvalues --- 0.53560 1.09695 1.09699 Eigenvectors required to have negative eigenvalues: R4 R8 D33 D3 D46 1 0.58556 0.53782 0.14922 -0.14606 -0.14090 D20 D61 D57 D21 D44 1 0.13793 -0.13625 0.13619 0.13211 -0.13135 RFO step: Lambda0=4.001172636D-03 Lambda=-8.91209228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02572862 RMS(Int)= 0.00069338 Iteration 2 RMS(Cart)= 0.00075562 RMS(Int)= 0.00031637 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00031637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56147 0.00016 0.00000 0.01862 0.01866 2.58013 R2 2.67309 0.00036 0.00000 -0.02085 -0.02087 2.65222 R3 2.02825 0.00000 0.00000 -0.00009 -0.00009 2.02816 R4 4.38067 0.00957 0.00000 -0.18306 -0.18315 4.19752 R5 2.02978 0.00000 0.00000 0.00022 0.00022 2.03000 R6 2.86832 0.00015 0.00000 0.00358 0.00378 2.87210 R7 2.56099 0.00023 0.00000 0.01814 0.01809 2.57908 R8 4.39257 0.00941 0.00000 -0.13684 -0.13693 4.25564 R9 2.02976 0.00000 0.00000 0.00026 0.00026 2.03002 R10 2.86803 0.00011 0.00000 0.00235 0.00239 2.87043 R11 2.02824 0.00000 0.00000 -0.00019 -0.00019 2.02805 R12 2.56444 -0.00060 0.00000 0.01779 0.01788 2.58232 R13 2.80134 0.00001 0.00000 -0.00292 -0.00279 2.79856 R14 2.00671 0.00000 0.00000 -0.00045 -0.00045 2.00626 R15 2.00662 0.00001 0.00000 -0.00038 -0.00038 2.00624 R16 2.80070 0.00001 0.00000 -0.00372 -0.00362 2.79707 R17 2.03896 0.00000 0.00000 -0.00282 -0.00282 2.03614 R18 2.05036 0.00000 0.00000 0.00043 0.00043 2.05078 R19 2.94644 0.00030 0.00000 -0.00566 -0.00535 2.94109 R20 2.03891 0.00000 0.00000 -0.00312 -0.00312 2.03580 R21 2.05029 -0.00001 0.00000 0.00036 0.00036 2.05065 R22 2.63651 -0.00006 0.00000 0.00080 0.00050 2.63701 R23 2.24990 0.00001 0.00000 0.00073 0.00073 2.25063 R24 2.63721 -0.00005 0.00000 0.00136 0.00105 2.63826 R25 2.24989 0.00005 0.00000 0.00082 0.00082 2.25071 A1 2.08238 0.00016 0.00000 -0.00933 -0.00975 2.07263 A2 2.09762 -0.00008 0.00000 0.00338 0.00353 2.10115 A3 2.07517 -0.00004 0.00000 0.00300 0.00321 2.07838 A4 1.61911 0.00016 0.00000 0.02524 0.02589 1.64500 A5 2.10076 0.00011 0.00000 -0.00292 -0.00368 2.09708 A6 2.10160 -0.00026 0.00000 -0.01822 -0.02000 2.08161 A7 1.70265 -0.00027 0.00000 0.00581 0.00563 1.70827 A8 1.70283 0.00016 0.00000 0.04309 0.04343 1.74626 A9 2.02575 0.00013 0.00000 -0.00505 -0.00581 2.01994 A10 1.61859 0.00017 0.00000 0.01807 0.01872 1.63731 A11 2.10078 0.00012 0.00000 -0.00201 -0.00256 2.09822 A12 2.10214 -0.00028 0.00000 -0.01669 -0.01818 2.08396 A13 1.70453 -0.00031 0.00000 0.01106 0.01083 1.71536 A14 1.69935 0.00019 0.00000 0.03600 0.03624 1.73560 A15 2.02593 0.00014 0.00000 -0.00411 -0.00465 2.02129 A16 2.08257 0.00015 0.00000 -0.00958 -0.01010 2.07247 A17 2.07508 -0.00003 0.00000 0.00273 0.00296 2.07805 A18 2.09774 -0.00008 0.00000 0.00359 0.00379 2.10153 A19 1.87442 -0.00047 0.00000 0.00743 0.00726 1.88168 A20 1.66445 0.00019 0.00000 0.03033 0.03031 1.69475 A21 1.53022 0.00020 0.00000 0.02382 0.02424 1.55446 A22 1.88959 0.00008 0.00000 -0.00239 -0.00268 1.88691 A23 2.22464 0.00002 0.00000 -0.00939 -0.01008 2.21455 A24 2.10003 -0.00006 0.00000 -0.01284 -0.01404 2.08599 A25 1.87293 -0.00044 0.00000 0.00031 0.00012 1.87305 A26 1.52597 0.00020 0.00000 0.02399 0.02431 1.55028 A27 1.66759 0.00017 0.00000 0.03034 0.03037 1.69796 A28 2.22533 0.00000 0.00000 -0.00828 -0.00875 2.21658 A29 1.88973 0.00007 0.00000 -0.00195 -0.00210 1.88763 A30 2.10050 -0.00005 0.00000 -0.01136 -0.01246 2.08803 A31 1.94550 -0.00007 0.00000 0.00702 0.00725 1.95276 A32 1.84741 -0.00004 0.00000 -0.00016 -0.00004 1.84737 A33 1.97084 0.00017 0.00000 -0.00807 -0.00869 1.96215 A34 1.85118 0.00003 0.00000 -0.00419 -0.00427 1.84691 A35 1.94879 0.00007 0.00000 0.00774 0.00806 1.95684 A36 1.89234 -0.00018 0.00000 -0.00296 -0.00293 1.88941 A37 1.97112 0.00015 0.00000 -0.00773 -0.00818 1.96294 A38 1.94611 -0.00005 0.00000 0.00831 0.00844 1.95455 A39 1.84704 -0.00004 0.00000 -0.00094 -0.00084 1.84619 A40 1.94810 0.00008 0.00000 0.00803 0.00829 1.95639 A41 1.89238 -0.00018 0.00000 -0.00350 -0.00352 1.88886 A42 1.85131 0.00002 0.00000 -0.00499 -0.00504 1.84627 A43 1.85975 -0.00003 0.00000 -0.00057 -0.00050 1.85926 A44 2.28744 0.00002 0.00000 0.00131 0.00113 2.28857 A45 2.13593 0.00001 0.00000 -0.00100 -0.00118 2.13475 A46 1.85983 -0.00003 0.00000 -0.00048 -0.00043 1.85940 A47 2.28794 0.00002 0.00000 0.00178 0.00165 2.28959 A48 2.13536 0.00001 0.00000 -0.00153 -0.00166 2.13369 A49 1.92028 -0.00008 0.00000 0.00160 0.00127 1.92156 D1 -1.19365 -0.00037 0.00000 0.01050 0.01043 -1.18322 D2 -2.94632 -0.00016 0.00000 -0.01110 -0.01121 -2.95753 D3 0.55938 -0.00014 0.00000 0.07332 0.07296 0.63234 D4 1.69315 -0.00019 0.00000 -0.00224 -0.00220 1.69095 D5 -0.05952 0.00001 0.00000 -0.02383 -0.02384 -0.08336 D6 -2.83701 0.00004 0.00000 0.06059 0.06034 -2.77667 D7 -0.00136 0.00001 0.00000 -0.00145 -0.00152 -0.00288 D8 2.88972 0.00018 0.00000 -0.01535 -0.01528 2.87445 D9 -2.89145 -0.00017 0.00000 0.01103 0.01086 -2.88059 D10 -0.00037 0.00001 0.00000 -0.00287 -0.00290 -0.00326 D11 1.01828 -0.00012 0.00000 0.00162 0.00180 1.02008 D12 2.95661 -0.00007 0.00000 0.01200 0.01228 2.96890 D13 -1.22790 -0.00011 0.00000 0.00137 0.00172 -1.22618 D14 3.13234 -0.00001 0.00000 0.00409 0.00396 3.13631 D15 -1.21251 0.00004 0.00000 0.01446 0.01445 -1.19806 D16 0.88616 -0.00001 0.00000 0.00383 0.00388 0.89005 D17 -1.09666 0.00010 0.00000 0.00959 0.00953 -1.08713 D18 0.84167 0.00015 0.00000 0.01997 0.02002 0.86169 D19 2.94034 0.00010 0.00000 0.00933 0.00945 2.94979 D20 -0.52562 0.00014 0.00000 -0.06933 -0.06896 -0.59458 D21 -2.73580 -0.00005 0.00000 -0.08078 -0.08049 -2.81629 D22 1.54207 -0.00002 0.00000 -0.07845 -0.07822 1.46385 D23 1.18003 0.00036 0.00000 -0.01718 -0.01707 1.16297 D24 -1.03015 0.00018 0.00000 -0.02863 -0.02860 -1.05874 D25 -3.03546 0.00020 0.00000 -0.02630 -0.02633 -3.06179 D26 2.96508 0.00017 0.00000 0.01103 0.01101 2.97609 D27 0.75490 -0.00002 0.00000 -0.00042 -0.00052 0.75438 D28 -1.25042 0.00000 0.00000 0.00191 0.00175 -1.24867 D29 1.19103 0.00041 0.00000 -0.02045 -0.02035 1.17068 D30 -1.69674 0.00023 0.00000 -0.00620 -0.00625 -1.70299 D31 2.94560 0.00017 0.00000 0.00311 0.00325 2.94885 D32 0.05782 -0.00001 0.00000 0.01735 0.01736 0.07518 D33 -0.55769 0.00013 0.00000 -0.07095 -0.07067 -0.62836 D34 2.83772 -0.00005 0.00000 -0.05671 -0.05657 2.78116 D35 -1.00938 0.00012 0.00000 0.00039 0.00040 -1.00899 D36 1.23569 0.00011 0.00000 0.00034 0.00014 1.23583 D37 -2.94870 0.00008 0.00000 -0.00884 -0.00888 -2.95759 D38 -3.12363 0.00001 0.00000 -0.00245 -0.00235 -3.12598 D39 -0.87856 0.00000 0.00000 -0.00250 -0.00261 -0.88116 D40 1.22024 -0.00003 0.00000 -0.01168 -0.01163 1.20861 D41 1.10555 -0.00011 0.00000 -0.00852 -0.00871 1.09683 D42 -2.93257 -0.00012 0.00000 -0.00857 -0.00897 -2.94154 D43 -0.83377 -0.00015 0.00000 -0.01775 -0.01799 -0.85177 D44 2.73592 0.00005 0.00000 0.07659 0.07638 2.81230 D45 -1.54219 0.00003 0.00000 0.07502 0.07490 -1.46729 D46 0.52553 -0.00013 0.00000 0.06686 0.06657 0.59210 D47 1.03288 -0.00021 0.00000 0.03680 0.03671 1.06959 D48 3.03796 -0.00023 0.00000 0.03523 0.03523 3.07319 D49 -1.17750 -0.00039 0.00000 0.02707 0.02690 -1.15060 D50 -0.75251 0.00001 0.00000 0.00614 0.00619 -0.74632 D51 1.25257 -0.00001 0.00000 0.00458 0.00471 1.25728 D52 -2.96289 -0.00017 0.00000 -0.00359 -0.00362 -2.96651 D53 -0.00488 0.00002 0.00000 -0.00113 -0.00116 -0.00604 D54 -1.75666 0.00012 0.00000 -0.02977 -0.02976 -1.78642 D55 1.77701 0.00006 0.00000 0.03230 0.03222 1.80923 D56 -1.78378 -0.00004 0.00000 -0.03726 -0.03720 -1.82098 D57 2.74762 0.00007 0.00000 -0.06590 -0.06580 2.68182 D58 -0.00189 0.00001 0.00000 -0.00383 -0.00382 -0.00572 D59 1.75355 -0.00010 0.00000 0.03274 0.03267 1.78622 D60 0.00176 0.00000 0.00000 0.00410 0.00407 0.00584 D61 -2.74775 -0.00006 0.00000 0.06616 0.06605 -2.68170 D62 -1.86455 0.00035 0.00000 0.00394 0.00393 -1.86062 D63 1.26547 0.00030 0.00000 -0.02211 -0.02216 1.24331 D64 0.06086 -0.00006 0.00000 0.02314 0.02304 0.08390 D65 -3.09231 -0.00012 0.00000 -0.00291 -0.00304 -3.09535 D66 2.84010 0.00002 0.00000 -0.04026 -0.03999 2.80011 D67 -0.31307 -0.00003 0.00000 -0.06631 -0.06607 -0.37914 D68 1.86733 -0.00034 0.00000 -0.00514 -0.00514 1.86219 D69 -1.26306 -0.00029 0.00000 0.01782 0.01787 -1.24519 D70 -0.05772 0.00005 0.00000 -0.01680 -0.01672 -0.07445 D71 3.09508 0.00011 0.00000 0.00616 0.00628 3.10136 D72 -2.84038 -0.00001 0.00000 0.03940 0.03914 -2.80124 D73 0.31242 0.00004 0.00000 0.06237 0.06215 0.37457 D74 -0.00025 -0.00001 0.00000 0.00141 0.00145 0.00120 D75 2.20887 0.00010 0.00000 0.01301 0.01306 2.22193 D76 -2.04133 0.00007 0.00000 0.00938 0.00948 -2.03185 D77 -2.20889 -0.00012 0.00000 -0.00793 -0.00793 -2.21682 D78 0.00023 0.00000 0.00000 0.00367 0.00368 0.00391 D79 2.03322 -0.00004 0.00000 0.00003 0.00010 2.03331 D80 2.04110 -0.00009 0.00000 -0.00544 -0.00552 2.03558 D81 -2.03296 0.00003 0.00000 0.00616 0.00609 -2.02687 D82 0.00002 0.00000 0.00000 0.00252 0.00251 0.00253 D83 -0.09884 0.00011 0.00000 -0.03448 -0.03442 -0.13327 D84 3.05308 0.00015 0.00000 -0.01125 -0.01119 3.04189 D85 0.09774 -0.00010 0.00000 0.03223 0.03216 0.12990 D86 -3.05385 -0.00015 0.00000 0.01177 0.01171 -3.04214 Item Value Threshold Converged? Maximum Force 0.009575 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.103141 0.001800 NO RMS Displacement 0.025808 0.001200 NO Predicted change in Energy= 1.864168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271526 0.711985 -0.659593 2 6 0 1.341124 1.357518 0.103167 3 6 0 1.372502 -1.358887 0.100648 4 6 0 2.286448 -0.691426 -0.662140 5 6 0 -0.378708 0.686669 -1.132153 6 6 0 -0.381081 -0.679817 -1.138405 7 1 0 -0.047018 -1.315757 -1.920135 8 1 0 1.242598 -2.418936 -0.015191 9 1 0 1.195611 2.416383 -0.004556 10 6 0 0.963547 -0.785619 1.446519 11 1 0 0.032610 -1.202011 1.794280 12 1 0 1.718222 -1.118159 2.151927 13 6 0 0.946434 0.770645 1.448436 14 1 0 0.007938 1.165098 1.800856 15 1 0 1.695512 1.117398 2.152860 16 1 0 2.832441 -1.205589 -1.429785 17 1 0 2.808857 1.240789 -1.423478 18 6 0 -1.450264 1.144736 -0.218312 19 6 0 -1.448190 -1.143317 -0.223373 20 1 0 -0.046474 1.326883 -1.911180 21 8 0 -1.982810 -0.000688 0.374702 22 8 0 -1.830183 2.239434 0.056896 23 8 0 -1.827030 -2.239324 0.048267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365344 0.000000 3 C 2.382168 2.716588 0.000000 4 C 1.403493 2.382752 1.364788 0.000000 5 C 2.692154 2.221233 2.961560 3.036958 0.000000 6 C 3.033595 2.942487 2.251987 2.709737 1.366503 7 H 3.328115 3.628648 2.469912 2.723492 2.177302 8 H 3.358067 3.779592 1.074242 2.119541 3.677094 9 H 2.119349 1.074232 3.780876 3.358694 2.596510 10 C 2.896435 2.557381 1.518964 2.491061 3.258654 11 H 3.833748 3.335156 2.165251 3.372608 3.507179 12 H 3.400032 3.235521 2.094092 2.902405 4.294147 13 C 2.490602 1.519851 2.555969 2.896174 2.902153 14 H 3.373863 2.167154 3.335153 3.834663 2.996820 15 H 2.899318 2.093917 3.232321 3.397834 3.908864 16 H 2.141241 3.338186 2.120648 1.073196 3.739078 17 H 1.073256 2.120969 3.338322 2.141495 3.248459 18 C 3.772761 2.817885 3.786539 4.187063 1.480933 19 C 4.179560 3.760462 2.847414 3.787380 2.306192 20 H 2.705123 2.446214 3.643393 3.328093 1.061667 21 O 4.435881 3.600971 3.630142 4.447328 2.305692 22 O 4.435141 3.291976 4.817367 5.104273 2.435507 23 O 5.099946 4.793484 3.318873 4.452119 3.471666 6 7 8 9 10 6 C 0.000000 7 H 1.061658 0.000000 8 H 2.631060 2.551260 0.000000 9 H 3.654864 4.375207 4.835559 0.000000 10 C 2.915656 3.554806 2.209567 3.523108 0.000000 11 H 3.007403 3.717010 2.493825 4.204897 1.077480 12 H 3.927532 4.442613 2.571894 4.173312 1.085228 13 C 3.249290 4.085008 3.521838 2.209463 1.556359 14 H 3.492034 4.472520 4.203297 2.497157 2.200918 15 H 4.286566 5.054299 4.172677 2.567431 2.157815 16 H 3.269260 2.922989 2.449671 4.222461 3.455758 17 H 3.734394 3.865051 4.222562 2.449066 3.968423 18 C 2.306235 3.304440 4.471300 2.943371 3.510615 19 C 1.480148 2.207265 2.985110 4.439485 2.955158 20 H 2.176233 2.642655 4.391770 2.522895 4.093526 21 O 2.305699 3.277647 4.050086 4.011038 3.232015 22 O 3.471407 4.441588 5.581002 3.031586 4.345908 23 O 2.435369 2.809987 3.075533 5.551104 3.443208 11 12 13 14 15 11 H 0.000000 12 H 1.725176 0.000000 13 C 2.201376 2.158272 0.000000 14 H 2.367247 2.874298 1.077297 0.000000 15 H 2.876366 2.235673 1.085158 1.724554 0.000000 16 H 4.270090 3.752038 3.968209 4.902552 4.418622 17 H 4.901917 4.420140 3.455075 4.271675 3.747660 18 C 3.428799 4.558293 2.943154 2.490744 3.939430 19 C 2.503425 3.958390 3.491764 3.398027 4.543146 20 H 4.486870 5.059765 3.547152 3.715959 4.426604 21 O 2.742316 4.254986 3.213772 2.712203 4.235801 22 O 4.281593 5.315427 3.435597 2.752141 4.252358 23 O 2.753695 4.272143 4.325793 4.246029 5.301433 16 17 18 19 20 16 H 0.000000 17 H 2.446500 0.000000 18 C 5.033216 4.427388 0.000000 19 C 4.447821 5.024606 2.288060 0.000000 20 H 3.864364 2.897961 2.206719 3.303845 0.000000 21 O 5.281534 5.266383 1.395445 1.396106 3.276752 22 O 5.984853 4.970864 1.190983 3.415768 2.808504 23 O 4.996390 5.980691 3.415389 1.191025 4.441582 21 22 23 21 O 0.000000 22 O 2.267695 0.000000 23 O 2.267668 4.478767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268103 -0.724451 -0.670529 2 6 0 -1.340146 -1.364046 0.100172 3 6 0 -1.386551 1.352140 0.094558 4 6 0 -2.290779 0.678852 -0.674664 5 6 0 0.385573 -0.684909 -1.122342 6 6 0 0.380425 0.681563 -1.130009 7 1 0 0.048983 1.314853 -1.914998 8 1 0 -1.261617 2.412776 -0.021371 9 1 0 -1.187930 -2.422195 -0.005297 10 6 0 -0.984988 0.782502 1.444192 11 1 0 -0.059126 1.204402 1.798797 12 1 0 -1.747000 1.111560 2.143318 13 6 0 -0.959270 -0.773640 1.447875 14 1 0 -0.021394 -1.162526 1.808049 15 1 0 -1.711914 -1.123835 2.146773 16 1 0 -2.833577 1.189206 -1.447101 17 1 0 -2.796492 -1.256996 -1.438043 18 6 0 1.452455 -1.136105 -0.199656 19 6 0 1.437745 1.151895 -0.207133 20 1 0 0.063007 -1.327739 -1.903276 21 8 0 1.973982 0.012851 0.396309 22 8 0 1.836263 -2.228401 0.079667 23 8 0 1.808367 2.250260 0.066317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030814 0.9004073 0.6867966 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6757345087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.602908564 A.U. after 15 cycles Convg = 0.4129D-08 -V/T = 2.0018 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 0.005163455 -0.009375198 -0.003901262 2 6 -0.003565611 0.004331108 0.005202214 3 6 -0.004074228 -0.004002124 0.004396645 4 6 0.004043114 0.009520740 -0.004155584 5 6 0.000735269 0.008679862 -0.000250344 6 6 0.000592360 -0.009263884 0.000494544 7 1 -0.001187561 0.000020665 -0.001892232 8 1 0.000092906 0.000157414 -0.000256608 9 1 0.000155775 -0.000036625 -0.000118014 10 6 0.001495888 -0.000648331 0.000526090 11 1 -0.002594424 -0.000093536 -0.001528126 12 1 0.000098412 -0.000190134 -0.000373125 13 6 0.001901647 0.000759405 0.000820942 14 1 -0.002614611 0.000039341 -0.001543877 15 1 0.000105048 0.000170714 -0.000392340 16 1 0.000284483 -0.000362057 0.000469665 17 1 0.000215870 0.000314912 0.000428208 18 6 0.001235123 -0.000403973 0.003451746 19 6 0.001812208 0.000186255 0.002674439 20 1 -0.001703143 -0.000055533 -0.002289761 21 8 -0.001350210 0.000326275 -0.000881410 22 8 -0.000391112 0.000128069 -0.000572916 23 8 -0.000450660 -0.000203364 -0.000308895 ------------------------------------------------------------------- Cartesian Forces: Max 0.009520740 RMS 0.002936551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007960420 RMS 0.001316592 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03798 0.00482 0.00930 0.01155 0.01178 Eigenvalues --- 0.01439 0.02015 0.02282 0.02336 0.02575 Eigenvalues --- 0.02931 0.03320 0.03624 0.03761 0.03944 Eigenvalues --- 0.04307 0.04808 0.04903 0.05033 0.05281 Eigenvalues --- 0.07069 0.07266 0.07544 0.07670 0.07994 Eigenvalues --- 0.08344 0.08782 0.09810 0.10087 0.10771 Eigenvalues --- 0.11668 0.12866 0.13013 0.14482 0.15550 Eigenvalues --- 0.15571 0.20130 0.22411 0.24834 0.24989 Eigenvalues --- 0.24995 0.28289 0.30130 0.32217 0.33311 Eigenvalues --- 0.35397 0.35401 0.36124 0.36139 0.36513 Eigenvalues --- 0.36715 0.36716 0.36816 0.36817 0.38274 Eigenvalues --- 0.38281 0.41195 0.45067 0.47108 0.48085 Eigenvalues --- 0.53695 1.09695 1.09699 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D57 D3 1 0.57340 0.55619 -0.14986 0.14583 -0.13704 D33 D46 D20 D66 D22 1 0.13631 -0.12913 0.12828 0.11764 0.11591 RFO step: Lambda0=1.552399404D-04 Lambda=-1.30405877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01958825 RMS(Int)= 0.00020091 Iteration 2 RMS(Cart)= 0.00024018 RMS(Int)= 0.00003830 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58013 0.00796 0.00000 0.00542 0.00538 2.58551 R2 2.65222 -0.00381 0.00000 -0.00409 -0.00417 2.64805 R3 2.02816 -0.00004 0.00000 -0.00009 -0.00009 2.02806 R4 4.19752 0.00047 0.00000 0.05307 0.05308 4.25060 R5 2.03000 -0.00005 0.00000 -0.00013 -0.00013 2.02987 R6 2.87210 -0.00092 0.00000 -0.00230 -0.00226 2.86985 R7 2.57908 0.00770 0.00000 0.00547 0.00544 2.58451 R8 4.25564 -0.00086 0.00000 0.02757 0.02757 4.28321 R9 2.03002 -0.00014 0.00000 -0.00036 -0.00036 2.02966 R10 2.87043 -0.00091 0.00000 -0.00169 -0.00169 2.86873 R11 2.02805 -0.00002 0.00000 0.00004 0.00004 2.02809 R12 2.58232 0.00627 0.00000 0.00701 0.00708 2.58940 R13 2.79856 0.00076 0.00000 0.00310 0.00312 2.80168 R14 2.00626 0.00111 0.00000 0.00230 0.00230 2.00856 R15 2.00624 0.00101 0.00000 0.00204 0.00204 2.00828 R16 2.79707 0.00038 0.00000 0.00281 0.00282 2.79989 R17 2.03614 0.00178 0.00000 0.00428 0.00428 2.04042 R18 2.05078 -0.00012 0.00000 -0.00036 -0.00036 2.05042 R19 2.94109 0.00088 0.00000 0.00649 0.00654 2.94764 R20 2.03580 0.00179 0.00000 0.00451 0.00451 2.04030 R21 2.05065 -0.00013 0.00000 -0.00034 -0.00034 2.05031 R22 2.63701 0.00096 0.00000 -0.00029 -0.00032 2.63669 R23 2.25063 0.00011 0.00000 -0.00009 -0.00009 2.25054 R24 2.63826 0.00142 0.00000 0.00000 -0.00004 2.63822 R25 2.25071 0.00026 0.00000 -0.00003 -0.00003 2.25068 A1 2.07263 -0.00013 0.00000 0.00272 0.00267 2.07529 A2 2.10115 -0.00019 0.00000 -0.00179 -0.00178 2.09936 A3 2.07838 0.00036 0.00000 0.00094 0.00095 2.07933 A4 1.64500 0.00190 0.00000 0.00648 0.00652 1.65152 A5 2.09708 0.00036 0.00000 0.00099 0.00093 2.09800 A6 2.08161 -0.00027 0.00000 0.00399 0.00398 2.08558 A7 1.70827 0.00003 0.00000 0.00178 0.00177 1.71005 A8 1.74626 -0.00242 0.00000 -0.02342 -0.02344 1.72282 A9 2.01994 0.00010 0.00000 0.00142 0.00136 2.02131 A10 1.63731 0.00208 0.00000 0.01004 0.01011 1.64743 A11 2.09822 0.00036 0.00000 0.00049 0.00045 2.09867 A12 2.08396 -0.00034 0.00000 0.00350 0.00351 2.08747 A13 1.71536 -0.00029 0.00000 -0.00361 -0.00361 1.71176 A14 1.73560 -0.00228 0.00000 -0.02015 -0.02023 1.71536 A15 2.02129 0.00016 0.00000 0.00159 0.00152 2.02281 A16 2.07247 0.00009 0.00000 0.00365 0.00359 2.07606 A17 2.07805 0.00033 0.00000 0.00120 0.00120 2.07925 A18 2.10153 -0.00034 0.00000 -0.00223 -0.00223 2.09930 A19 1.88168 -0.00044 0.00000 -0.00383 -0.00386 1.87782 A20 1.69475 -0.00088 0.00000 -0.01390 -0.01395 1.68081 A21 1.55446 0.00161 0.00000 0.01613 0.01616 1.57062 A22 1.88691 -0.00050 0.00000 -0.00136 -0.00141 1.88549 A23 2.21455 -0.00055 0.00000 -0.00140 -0.00140 2.21316 A24 2.08599 0.00087 0.00000 0.00249 0.00254 2.08852 A25 1.87305 -0.00019 0.00000 -0.00006 -0.00010 1.87295 A26 1.55028 0.00131 0.00000 0.01267 0.01268 1.56296 A27 1.69796 -0.00095 0.00000 -0.01405 -0.01405 1.68391 A28 2.21658 -0.00053 0.00000 -0.00154 -0.00153 2.21504 A29 1.88763 -0.00048 0.00000 -0.00119 -0.00123 1.88640 A30 2.08803 0.00091 0.00000 0.00249 0.00253 2.09056 A31 1.95276 -0.00119 0.00000 -0.01167 -0.01167 1.94109 A32 1.84737 -0.00004 0.00000 0.00182 0.00183 1.84921 A33 1.96215 0.00070 0.00000 0.00213 0.00203 1.96418 A34 1.84691 0.00075 0.00000 0.00992 0.00993 1.85684 A35 1.95684 0.00025 0.00000 -0.00382 -0.00385 1.95299 A36 1.88941 -0.00046 0.00000 0.00312 0.00314 1.89255 A37 1.96294 0.00059 0.00000 0.00186 0.00180 1.96474 A38 1.95455 -0.00111 0.00000 -0.01228 -0.01230 1.94225 A39 1.84619 -0.00005 0.00000 0.00208 0.00208 1.84827 A40 1.95639 0.00019 0.00000 -0.00417 -0.00422 1.95217 A41 1.88886 -0.00033 0.00000 0.00361 0.00362 1.89248 A42 1.84627 0.00074 0.00000 0.01058 0.01060 1.85686 A43 1.85926 -0.00016 0.00000 0.00261 0.00249 1.86175 A44 2.28857 -0.00007 0.00000 -0.00142 -0.00155 2.28702 A45 2.13475 0.00024 0.00000 -0.00025 -0.00037 2.13438 A46 1.85940 -0.00012 0.00000 0.00246 0.00235 1.86175 A47 2.28959 0.00011 0.00000 -0.00125 -0.00132 2.28827 A48 2.13369 0.00003 0.00000 -0.00049 -0.00057 2.13313 A49 1.92156 0.00137 0.00000 0.00152 0.00144 1.92299 D1 -1.18322 0.00106 0.00000 0.00762 0.00764 -1.17558 D2 -2.95753 -0.00021 0.00000 0.00139 0.00139 -2.95614 D3 0.63234 -0.00069 0.00000 -0.01497 -0.01499 0.61735 D4 1.69095 0.00126 0.00000 0.01565 0.01566 1.70661 D5 -0.08336 -0.00001 0.00000 0.00942 0.00941 -0.07395 D6 -2.77667 -0.00049 0.00000 -0.00694 -0.00697 -2.78364 D7 -0.00288 -0.00006 0.00000 -0.00096 -0.00098 -0.00386 D8 2.87445 0.00022 0.00000 0.00957 0.00957 2.88401 D9 -2.88059 -0.00017 0.00000 -0.00846 -0.00848 -2.88907 D10 -0.00326 0.00011 0.00000 0.00207 0.00207 -0.00119 D11 1.02008 -0.00068 0.00000 -0.00588 -0.00586 1.01422 D12 2.96890 -0.00168 0.00000 -0.01385 -0.01378 2.95512 D13 -1.22618 -0.00063 0.00000 -0.00990 -0.00991 -1.23610 D14 3.13631 0.00009 0.00000 -0.00323 -0.00323 3.13308 D15 -1.19806 -0.00092 0.00000 -0.01119 -0.01115 -1.20921 D16 0.89005 0.00014 0.00000 -0.00724 -0.00728 0.88276 D17 -1.08713 -0.00041 0.00000 -0.00713 -0.00709 -1.09422 D18 0.86169 -0.00141 0.00000 -0.01510 -0.01501 0.84668 D19 2.94979 -0.00036 0.00000 -0.01115 -0.01115 2.93864 D20 -0.59458 0.00048 0.00000 0.01491 0.01492 -0.57966 D21 -2.81629 0.00066 0.00000 0.02920 0.02920 -2.78709 D22 1.46385 0.00037 0.00000 0.02156 0.02158 1.48543 D23 1.16297 0.00119 0.00000 0.00956 0.00955 1.17251 D24 -1.05874 0.00137 0.00000 0.02386 0.02383 -1.03492 D25 -3.06179 0.00107 0.00000 0.01622 0.01620 -3.04559 D26 2.97609 -0.00005 0.00000 -0.00061 -0.00062 2.97547 D27 0.75438 0.00013 0.00000 0.01369 0.01367 0.76805 D28 -1.24867 -0.00017 0.00000 0.00604 0.00604 -1.24263 D29 1.17068 -0.00066 0.00000 -0.00003 -0.00007 1.17061 D30 -1.70299 -0.00104 0.00000 -0.01126 -0.01129 -1.71428 D31 2.94885 0.00033 0.00000 0.00195 0.00196 2.95081 D32 0.07518 -0.00005 0.00000 -0.00928 -0.00926 0.06592 D33 -0.62836 0.00083 0.00000 0.01679 0.01680 -0.61156 D34 2.78116 0.00044 0.00000 0.00556 0.00558 2.78673 D35 -1.00899 0.00075 0.00000 0.00686 0.00682 -1.00217 D36 1.23583 0.00064 0.00000 0.01005 0.01008 1.24590 D37 -2.95759 0.00169 0.00000 0.01359 0.01354 -2.94405 D38 -3.12598 -0.00001 0.00000 0.00484 0.00483 -3.12115 D39 -0.88116 -0.00012 0.00000 0.00803 0.00809 -0.87307 D40 1.20861 0.00093 0.00000 0.01156 0.01156 1.22016 D41 1.09683 0.00048 0.00000 0.00925 0.00913 1.10596 D42 -2.94154 0.00037 0.00000 0.01244 0.01238 -2.92915 D43 -0.85177 0.00142 0.00000 0.01597 0.01585 -0.83592 D44 2.81230 -0.00061 0.00000 -0.02874 -0.02874 2.78356 D45 -1.46729 -0.00034 0.00000 -0.02174 -0.02175 -1.48904 D46 0.59210 -0.00054 0.00000 -0.01569 -0.01569 0.57640 D47 1.06959 -0.00160 0.00000 -0.02939 -0.02938 1.04022 D48 3.07319 -0.00133 0.00000 -0.02239 -0.02239 3.05080 D49 -1.15060 -0.00153 0.00000 -0.01634 -0.01633 -1.16694 D50 -0.74632 -0.00007 0.00000 -0.01483 -0.01481 -0.76113 D51 1.25728 0.00020 0.00000 -0.00783 -0.00782 1.24946 D52 -2.96651 -0.00001 0.00000 -0.00178 -0.00177 -2.96828 D53 -0.00604 -0.00003 0.00000 -0.00053 -0.00054 -0.00658 D54 -1.78642 -0.00137 0.00000 -0.01672 -0.01674 -1.80316 D55 1.80923 -0.00138 0.00000 -0.01686 -0.01689 1.79234 D56 -1.82098 0.00135 0.00000 0.01734 0.01735 -1.80363 D57 2.68182 0.00001 0.00000 0.00114 0.00115 2.68297 D58 -0.00572 0.00001 0.00000 0.00101 0.00100 -0.00471 D59 1.78622 0.00150 0.00000 0.01727 0.01727 1.80349 D60 0.00584 0.00016 0.00000 0.00107 0.00107 0.00691 D61 -2.68170 0.00015 0.00000 0.00093 0.00092 -2.68078 D62 -1.86062 0.00050 0.00000 -0.00668 -0.00670 -1.86732 D63 1.24331 0.00120 0.00000 0.02235 0.02233 1.26564 D64 0.08390 -0.00046 0.00000 -0.01675 -0.01674 0.06716 D65 -3.09535 0.00024 0.00000 0.01229 0.01229 -3.08306 D66 2.80011 -0.00100 0.00000 -0.01780 -0.01780 2.78232 D67 -0.37914 -0.00030 0.00000 0.01124 0.01124 -0.36790 D68 1.86219 -0.00025 0.00000 0.00911 0.00912 1.87131 D69 -1.24519 -0.00091 0.00000 -0.01532 -0.01531 -1.26050 D70 -0.07445 0.00046 0.00000 0.01511 0.01511 -0.05934 D71 3.10136 -0.00020 0.00000 -0.00932 -0.00933 3.09203 D72 -2.80124 0.00086 0.00000 0.01612 0.01611 -2.78512 D73 0.37457 0.00020 0.00000 -0.00832 -0.00832 0.36625 D74 0.00120 0.00000 0.00000 -0.00006 -0.00006 0.00114 D75 2.22193 -0.00087 0.00000 -0.01869 -0.01870 2.20323 D76 -2.03185 -0.00007 0.00000 -0.00593 -0.00594 -2.03779 D77 -2.21682 0.00083 0.00000 0.01720 0.01721 -2.19961 D78 0.00391 -0.00004 0.00000 -0.00143 -0.00143 0.00248 D79 2.03331 0.00076 0.00000 0.01133 0.01133 2.04464 D80 2.03558 0.00006 0.00000 0.00534 0.00535 2.04093 D81 -2.02687 -0.00081 0.00000 -0.01328 -0.01329 -2.04016 D82 0.00253 0.00000 0.00000 -0.00053 -0.00053 0.00200 D83 -0.13327 0.00062 0.00000 0.02666 0.02667 -0.10660 D84 3.04189 0.00000 0.00000 0.00082 0.00080 3.04269 D85 0.12990 -0.00062 0.00000 -0.02609 -0.02609 0.10381 D86 -3.04214 -0.00003 0.00000 -0.00437 -0.00436 -3.04650 Item Value Threshold Converged? Maximum Force 0.007960 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.088048 0.001800 NO RMS Displacement 0.019656 0.001200 NO Predicted change in Energy=-5.842345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291827 0.712140 -0.657739 2 6 0 1.360016 1.363622 0.103347 3 6 0 1.384208 -1.360892 0.096046 4 6 0 2.302373 -0.689096 -0.663015 5 6 0 -0.391222 0.687103 -1.135579 6 6 0 -0.391284 -0.683143 -1.139123 7 1 0 -0.074015 -1.319394 -1.929018 8 1 0 1.255202 -2.420498 -0.023028 9 1 0 1.218794 2.422954 -0.004800 10 6 0 0.952391 -0.786497 1.433258 11 1 0 0.004966 -1.198039 1.747687 12 1 0 1.688145 -1.125612 2.155042 13 6 0 0.939375 0.773265 1.437836 14 1 0 -0.014235 1.166241 1.757072 15 1 0 1.670822 1.120298 2.160141 16 1 0 2.856541 -1.204547 -1.423938 17 1 0 2.839001 1.241668 -1.414026 18 6 0 -1.442212 1.143621 -0.194800 19 6 0 -1.436898 -1.145425 -0.196658 20 1 0 -0.078861 1.325897 -1.925579 21 8 0 -1.973965 -0.002131 0.397895 22 8 0 -1.824543 2.237680 0.079387 23 8 0 -1.812815 -2.241206 0.079848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368193 0.000000 3 C 2.385251 2.724631 0.000000 4 C 1.401286 2.385162 1.367666 0.000000 5 C 2.725382 2.249322 2.977136 3.061486 0.000000 6 C 3.062292 2.966485 2.266575 2.735417 1.370251 7 H 3.367564 3.658624 2.495801 2.765368 2.180871 8 H 3.360189 3.787680 1.074051 2.122240 3.688586 9 H 2.122407 1.074162 3.788802 3.360394 2.623736 10 C 2.900391 2.560826 1.518068 2.495255 3.252033 11 H 3.829437 3.331984 2.157950 3.368767 3.467557 12 H 3.413723 3.242438 2.094564 2.917065 4.293937 13 C 2.494853 1.518657 2.559863 2.899971 2.898341 14 H 3.369783 2.159243 3.331823 3.829591 2.956201 15 H 2.914221 2.094328 3.240206 3.412180 3.911708 16 H 2.140013 3.341808 2.121924 1.073218 3.769544 17 H 1.073206 2.122426 3.342163 2.140055 3.289288 18 C 3.787286 2.826619 3.787589 4.195235 1.482584 19 C 4.191245 3.769357 2.844423 3.795771 2.309367 20 H 2.757585 2.487636 3.666929 3.365195 1.062885 21 O 4.452137 3.614895 3.635198 4.459206 2.309039 22 O 4.451418 3.302418 4.821419 5.113571 2.436153 23 O 5.110223 4.802311 3.316048 4.460456 3.474649 6 7 8 9 10 6 C 0.000000 7 H 1.062737 0.000000 8 H 2.641020 2.571389 0.000000 9 H 3.677891 4.402175 4.843623 0.000000 10 C 2.904013 3.555614 2.209620 3.526976 0.000000 11 H 2.959021 3.679555 2.488560 4.201926 1.079744 12 H 3.920629 4.452225 2.570634 4.180614 1.085037 13 C 3.245381 4.091685 3.526186 2.209242 1.559823 14 H 3.456925 4.446258 4.200585 2.490759 2.202818 15 H 4.288336 5.071270 4.180455 2.566752 2.163416 16 H 3.301720 2.975980 2.450586 4.225510 3.458920 17 H 3.770307 3.912789 4.225488 2.450801 3.972377 18 C 2.309386 3.308462 4.473085 2.958673 3.479950 19 C 1.481639 2.211061 2.983850 4.452285 2.914474 20 H 2.179991 2.645297 4.408502 2.564534 4.099692 21 O 2.308913 3.280170 4.056253 4.029505 3.201682 22 O 3.474220 4.444189 5.585153 3.050133 4.323191 23 O 2.436022 2.812242 3.074973 5.563471 3.405036 11 12 13 14 15 11 H 0.000000 12 H 1.733285 0.000000 13 C 2.203444 2.163509 0.000000 14 H 2.364376 2.882545 1.079682 0.000000 15 H 2.884420 2.245982 1.084976 1.733203 0.000000 16 H 4.265060 3.765698 3.972029 4.897021 4.433561 17 H 4.896974 4.434719 3.458482 4.266439 3.762186 18 C 3.369117 4.524413 2.911120 2.418560 3.903495 19 C 2.421202 3.911110 3.464046 3.344373 4.510646 20 H 4.457596 5.077763 3.557354 3.686676 4.449356 21 O 2.677368 4.214359 3.189085 2.655748 4.201170 22 O 4.234913 5.287632 3.410152 2.690692 4.218490 23 O 2.678473 4.219918 4.301827 4.202222 5.269067 16 17 18 19 20 16 H 0.000000 17 H 2.446298 0.000000 18 C 5.050144 4.452518 0.000000 19 C 4.465797 5.046139 2.289053 0.000000 20 H 3.907861 2.963562 2.210779 3.307698 0.000000 21 O 5.300818 5.291005 1.395276 1.396085 3.279269 22 O 6.001788 4.997095 1.190933 3.416412 2.810452 23 O 5.013873 6.000122 3.416114 1.191010 4.444385 21 22 23 21 O 0.000000 22 O 2.267274 0.000000 23 O 2.267285 4.478902 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293575 -0.720893 -0.646210 2 6 0 -1.355949 -1.367598 0.111801 3 6 0 -1.389697 1.356795 0.099204 4 6 0 -2.309043 0.680285 -0.654219 5 6 0 0.387109 -0.687460 -1.136643 6 6 0 0.382366 0.682768 -1.142908 7 1 0 0.059189 1.316327 -1.932571 8 1 0 -1.264952 2.416604 -0.022576 9 1 0 -1.211532 -2.426646 0.005098 10 6 0 -0.949635 0.786586 1.435520 11 1 0 -0.002195 1.202056 1.744697 12 1 0 -1.683190 1.124579 2.160063 13 6 0 -0.931146 -0.773108 1.443133 14 1 0 0.025312 -1.162118 1.758685 15 1 0 -1.657995 -1.121242 2.169539 16 1 0 -2.868557 1.192277 -1.413564 17 1 0 -2.842422 -1.253837 -1.398877 18 6 0 1.444070 -1.138428 -0.199885 19 6 0 1.430748 1.150578 -0.206262 20 1 0 0.073296 -1.328918 -1.923903 21 8 0 1.974577 0.010355 0.388040 22 8 0 1.831498 -2.230597 0.074682 23 8 0 1.804120 2.248213 0.066306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2039893 0.9005056 0.6857062 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3784679897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603510860 A.U. after 14 cycles Convg = 0.6721D-08 -V/T = 2.0019 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 0.000361827 -0.002885717 -0.001319428 2 6 0.000596845 0.001352192 0.001749991 3 6 0.000032066 -0.000953091 0.001281067 4 6 0.000388532 0.002771864 -0.001211387 5 6 -0.000155212 0.001535957 0.000159945 6 6 0.000167711 -0.001787667 0.000511921 7 1 -0.000430880 0.000140149 -0.000611591 8 1 0.000243740 0.000035238 -0.000165341 9 1 0.000186504 -0.000062386 -0.000212517 10 6 -0.000364050 0.000135127 0.000232757 11 1 0.000536092 0.000545697 0.000328873 12 1 -0.000419231 -0.000034371 0.000051249 13 6 -0.000337264 -0.000154218 0.000279560 14 1 0.000543687 -0.000560345 0.000318124 15 1 -0.000437317 0.000005029 0.000050566 16 1 0.000020249 -0.000283711 0.000258057 17 1 0.000021758 0.000294721 0.000257158 18 6 -0.001249166 -0.000556660 -0.001500404 19 6 -0.000953880 0.000499650 -0.001404970 20 1 -0.000451818 -0.000126784 -0.000594295 21 8 0.001000757 0.000065642 0.000588197 22 8 0.000394864 0.000170474 0.000513435 23 8 0.000304184 -0.000146789 0.000439032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885717 RMS 0.000819855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001658320 RMS 0.000332354 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03949 0.00481 0.00922 0.01119 0.01166 Eigenvalues --- 0.01631 0.02020 0.02331 0.02432 0.02527 Eigenvalues --- 0.02914 0.03337 0.03645 0.03690 0.03934 Eigenvalues --- 0.03965 0.04794 0.05026 0.05104 0.05364 Eigenvalues --- 0.07007 0.07268 0.07555 0.07616 0.08035 Eigenvalues --- 0.08437 0.08720 0.09799 0.10183 0.10901 Eigenvalues --- 0.11628 0.12825 0.13552 0.14532 0.15561 Eigenvalues --- 0.15610 0.20161 0.22421 0.24815 0.25003 Eigenvalues --- 0.25013 0.28310 0.30236 0.32227 0.33332 Eigenvalues --- 0.35397 0.35401 0.36124 0.36184 0.36611 Eigenvalues --- 0.36715 0.36717 0.36816 0.36817 0.38267 Eigenvalues --- 0.38277 0.41218 0.45093 0.47179 0.48087 Eigenvalues --- 0.53088 1.09695 1.09698 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D3 D33 1 0.58460 0.55468 -0.14034 -0.13930 0.13848 D57 D46 D20 D22 D45 1 0.13686 -0.13141 0.13067 0.12260 -0.12129 RFO step: Lambda0=1.111391998D-05 Lambda=-1.87277444D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00669458 RMS(Int)= 0.00006384 Iteration 2 RMS(Cart)= 0.00004876 RMS(Int)= 0.00003394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58551 0.00128 0.00000 0.00326 0.00327 2.58878 R2 2.64805 -0.00166 0.00000 -0.00653 -0.00652 2.64152 R3 2.02806 -0.00002 0.00000 -0.00014 -0.00014 2.02792 R4 4.25060 0.00128 0.00000 0.00821 0.00821 4.25882 R5 2.02987 -0.00006 0.00000 -0.00017 -0.00017 2.02970 R6 2.86985 0.00073 0.00000 0.00235 0.00235 2.87219 R7 2.58451 0.00123 0.00000 0.00334 0.00334 2.58785 R8 4.28321 0.00082 0.00000 -0.01519 -0.01520 4.26801 R9 2.02966 -0.00005 0.00000 -0.00018 -0.00018 2.02948 R10 2.86873 0.00070 0.00000 0.00278 0.00279 2.87152 R11 2.02809 -0.00004 0.00000 -0.00006 -0.00006 2.02803 R12 2.58940 0.00116 0.00000 0.00516 0.00516 2.59456 R13 2.80168 -0.00033 0.00000 -0.00087 -0.00087 2.80081 R14 2.00856 0.00023 0.00000 0.00091 0.00091 2.00947 R15 2.00828 0.00024 0.00000 0.00084 0.00084 2.00912 R16 2.79989 -0.00040 0.00000 -0.00051 -0.00051 2.79938 R17 2.04042 -0.00058 0.00000 -0.00163 -0.00163 2.03879 R18 2.05042 -0.00024 0.00000 -0.00079 -0.00079 2.04963 R19 2.94764 -0.00044 0.00000 -0.00119 -0.00119 2.94645 R20 2.04030 -0.00059 0.00000 -0.00137 -0.00137 2.03893 R21 2.05031 -0.00026 0.00000 -0.00081 -0.00081 2.04950 R22 2.63669 -0.00012 0.00000 -0.00069 -0.00070 2.63599 R23 2.25054 0.00015 0.00000 0.00019 0.00019 2.25072 R24 2.63822 -0.00004 0.00000 -0.00096 -0.00097 2.63725 R25 2.25068 0.00014 0.00000 0.00015 0.00015 2.25083 A1 2.07529 0.00012 0.00000 0.00088 0.00088 2.07617 A2 2.09936 -0.00036 0.00000 -0.00166 -0.00168 2.09768 A3 2.07933 0.00029 0.00000 0.00302 0.00300 2.08234 A4 1.65152 -0.00037 0.00000 -0.00286 -0.00285 1.64867 A5 2.09800 -0.00003 0.00000 -0.00276 -0.00276 2.09525 A6 2.08558 -0.00004 0.00000 0.00093 0.00093 2.08651 A7 1.71005 -0.00009 0.00000 0.00419 0.00418 1.71423 A8 1.72282 0.00041 0.00000 -0.00230 -0.00229 1.72053 A9 2.02131 0.00010 0.00000 0.00222 0.00223 2.02353 A10 1.64743 -0.00028 0.00000 0.00117 0.00118 1.64860 A11 2.09867 -0.00004 0.00000 -0.00354 -0.00354 2.09513 A12 2.08747 -0.00005 0.00000 0.00007 0.00006 2.08753 A13 1.71176 -0.00016 0.00000 0.00104 0.00104 1.71279 A14 1.71536 0.00047 0.00000 0.00206 0.00206 1.71742 A15 2.02281 0.00009 0.00000 0.00171 0.00171 2.02451 A16 2.07606 0.00012 0.00000 0.00033 0.00033 2.07639 A17 2.07925 0.00030 0.00000 0.00328 0.00327 2.08251 A18 2.09930 -0.00036 0.00000 -0.00163 -0.00165 2.09765 A19 1.87782 -0.00025 0.00000 -0.00244 -0.00244 1.87538 A20 1.68081 0.00011 0.00000 0.00024 0.00023 1.68104 A21 1.57062 0.00035 0.00000 0.01177 0.01178 1.58240 A22 1.88549 -0.00011 0.00000 -0.00116 -0.00116 1.88434 A23 2.21316 -0.00007 0.00000 -0.00206 -0.00208 2.21107 A24 2.08852 0.00008 0.00000 -0.00170 -0.00174 2.08678 A25 1.87295 -0.00017 0.00000 0.00156 0.00156 1.87450 A26 1.56296 0.00031 0.00000 0.01167 0.01169 1.57465 A27 1.68391 0.00008 0.00000 0.00015 0.00015 1.68406 A28 2.21504 -0.00008 0.00000 -0.00287 -0.00293 2.21211 A29 1.88640 -0.00013 0.00000 -0.00134 -0.00134 1.88507 A30 2.09056 0.00011 0.00000 -0.00235 -0.00241 2.08815 A31 1.94109 0.00039 0.00000 0.00183 0.00182 1.94291 A32 1.84921 0.00004 0.00000 0.00313 0.00312 1.85232 A33 1.96418 0.00001 0.00000 -0.00035 -0.00035 1.96383 A34 1.85684 -0.00015 0.00000 -0.00110 -0.00110 1.85574 A35 1.95299 -0.00024 0.00000 -0.00607 -0.00607 1.94692 A36 1.89255 -0.00005 0.00000 0.00313 0.00312 1.89567 A37 1.96474 -0.00002 0.00000 -0.00017 -0.00017 1.96457 A38 1.94225 0.00043 0.00000 0.00078 0.00077 1.94301 A39 1.84827 0.00004 0.00000 0.00373 0.00373 1.85200 A40 1.95217 -0.00027 0.00000 -0.00605 -0.00605 1.94612 A41 1.89248 -0.00003 0.00000 0.00267 0.00267 1.89515 A42 1.85686 -0.00015 0.00000 -0.00031 -0.00030 1.85656 A43 1.86175 -0.00005 0.00000 0.00020 0.00006 1.86181 A44 2.28702 0.00003 0.00000 0.00000 -0.00018 2.28684 A45 2.13438 0.00002 0.00000 -0.00045 -0.00062 2.13376 A46 1.86175 -0.00003 0.00000 0.00017 0.00003 1.86178 A47 2.28827 0.00004 0.00000 -0.00030 -0.00048 2.28779 A48 2.13313 -0.00001 0.00000 -0.00016 -0.00034 2.13278 A49 1.92299 0.00028 0.00000 -0.00039 -0.00037 1.92263 D1 -1.17558 -0.00038 0.00000 0.00108 0.00108 -1.17450 D2 -2.95614 -0.00004 0.00000 -0.00153 -0.00153 -2.95767 D3 0.61735 -0.00014 0.00000 -0.00312 -0.00311 0.61424 D4 1.70661 -0.00011 0.00000 0.01132 0.01132 1.71793 D5 -0.07395 0.00023 0.00000 0.00872 0.00871 -0.06524 D6 -2.78364 0.00014 0.00000 0.00713 0.00712 -2.77652 D7 -0.00386 0.00003 0.00000 0.00155 0.00155 -0.00231 D8 2.88401 0.00019 0.00000 0.00995 0.00997 2.89398 D9 -2.88907 -0.00015 0.00000 -0.00787 -0.00789 -2.89696 D10 -0.00119 0.00002 0.00000 0.00053 0.00052 -0.00067 D11 1.01422 0.00006 0.00000 -0.00104 -0.00103 1.01319 D12 2.95512 -0.00008 0.00000 -0.00279 -0.00278 2.95234 D13 -1.23610 0.00006 0.00000 -0.00299 -0.00298 -1.23908 D14 3.13308 -0.00006 0.00000 -0.00372 -0.00372 3.12936 D15 -1.20921 -0.00020 0.00000 -0.00547 -0.00547 -1.21467 D16 0.88276 -0.00006 0.00000 -0.00567 -0.00567 0.87709 D17 -1.09422 0.00012 0.00000 -0.00092 -0.00093 -1.09515 D18 0.84668 -0.00002 0.00000 -0.00267 -0.00267 0.84400 D19 2.93864 0.00011 0.00000 -0.00287 -0.00287 2.93577 D20 -0.57966 0.00017 0.00000 0.00372 0.00372 -0.57594 D21 -2.78709 0.00021 0.00000 0.01134 0.01134 -2.77575 D22 1.48543 0.00015 0.00000 0.00921 0.00921 1.49463 D23 1.17251 -0.00004 0.00000 -0.00079 -0.00079 1.17173 D24 -1.03492 0.00000 0.00000 0.00683 0.00684 -1.02808 D25 -3.04559 -0.00005 0.00000 0.00470 0.00470 -3.04088 D26 2.97547 0.00010 0.00000 0.00338 0.00338 2.97885 D27 0.76805 0.00014 0.00000 0.01100 0.01100 0.77905 D28 -1.24263 0.00009 0.00000 0.00887 0.00887 -1.23376 D29 1.17061 0.00046 0.00000 0.00280 0.00281 1.17342 D30 -1.71428 0.00019 0.00000 -0.00643 -0.00642 -1.72070 D31 2.95081 0.00009 0.00000 0.00403 0.00402 2.95483 D32 0.06592 -0.00018 0.00000 -0.00520 -0.00520 0.06072 D33 -0.61156 0.00009 0.00000 -0.00031 -0.00031 -0.61187 D34 2.78673 -0.00018 0.00000 -0.00954 -0.00954 2.77720 D35 -1.00217 -0.00008 0.00000 -0.00064 -0.00065 -1.00282 D36 1.24590 -0.00009 0.00000 0.00124 0.00125 1.24715 D37 -2.94405 0.00007 0.00000 0.00036 0.00035 -2.94369 D38 -3.12115 0.00005 0.00000 0.00255 0.00255 -3.11860 D39 -0.87307 0.00005 0.00000 0.00444 0.00445 -0.86862 D40 1.22016 0.00020 0.00000 0.00355 0.00355 1.22371 D41 1.10596 -0.00011 0.00000 0.00004 0.00004 1.10600 D42 -2.92915 -0.00011 0.00000 0.00193 0.00194 -2.92722 D43 -0.83592 0.00004 0.00000 0.00104 0.00104 -0.83488 D44 2.78356 -0.00013 0.00000 -0.00639 -0.00639 2.77717 D45 -1.48904 -0.00010 0.00000 -0.00501 -0.00501 -1.49405 D46 0.57640 -0.00013 0.00000 0.00055 0.00055 0.57695 D47 1.04022 -0.00007 0.00000 -0.00902 -0.00903 1.03119 D48 3.05080 -0.00004 0.00000 -0.00765 -0.00765 3.04316 D49 -1.16694 -0.00007 0.00000 -0.00209 -0.00209 -1.16903 D50 -0.76113 -0.00016 0.00000 -0.01176 -0.01177 -0.77290 D51 1.24946 -0.00012 0.00000 -0.01038 -0.01039 1.23907 D52 -2.96828 -0.00016 0.00000 -0.00483 -0.00483 -2.97311 D53 -0.00658 0.00000 0.00000 0.00069 0.00069 -0.00589 D54 -1.80316 -0.00023 0.00000 -0.01490 -0.01488 -1.81804 D55 1.79234 -0.00003 0.00000 0.00097 0.00096 1.79330 D56 -1.80363 0.00002 0.00000 0.00188 0.00188 -1.80175 D57 2.68297 -0.00021 0.00000 -0.01371 -0.01369 2.66928 D58 -0.00471 0.00000 0.00000 0.00216 0.00215 -0.00256 D59 1.80349 0.00022 0.00000 0.01345 0.01344 1.81693 D60 0.00691 -0.00001 0.00000 -0.00214 -0.00213 0.00478 D61 -2.68078 0.00019 0.00000 0.01373 0.01372 -2.66706 D62 -1.86732 0.00051 0.00000 0.01354 0.01353 -1.85379 D63 1.26564 -0.00010 0.00000 -0.02028 -0.02028 1.24536 D64 0.06716 0.00026 0.00000 0.01072 0.01071 0.07787 D65 -3.08306 -0.00035 0.00000 -0.02310 -0.02310 -3.10616 D66 2.78232 0.00003 0.00000 -0.00001 -0.00001 2.78231 D67 -0.36790 -0.00057 0.00000 -0.03382 -0.03382 -0.40172 D68 1.87131 -0.00043 0.00000 -0.01286 -0.01285 1.85846 D69 -1.26050 0.00010 0.00000 0.02169 0.02169 -1.23881 D70 -0.05934 -0.00025 0.00000 -0.01428 -0.01427 -0.07360 D71 3.09203 0.00028 0.00000 0.02027 0.02027 3.11231 D72 -2.78512 -0.00001 0.00000 0.00044 0.00045 -2.78468 D73 0.36625 0.00052 0.00000 0.03499 0.03499 0.40123 D74 0.00114 -0.00001 0.00000 -0.00218 -0.00218 -0.00104 D75 2.20323 0.00033 0.00000 -0.00615 -0.00614 2.19709 D76 -2.03779 -0.00003 0.00000 -0.00837 -0.00837 -2.04616 D77 -2.19961 -0.00034 0.00000 0.00053 0.00052 -2.19908 D78 0.00248 -0.00001 0.00000 -0.00344 -0.00344 -0.00096 D79 2.04464 -0.00037 0.00000 -0.00566 -0.00567 2.03898 D80 2.04093 0.00001 0.00000 0.00345 0.00345 2.04438 D81 -2.04016 0.00035 0.00000 -0.00053 -0.00052 -2.04068 D82 0.00200 -0.00001 0.00000 -0.00274 -0.00274 -0.00074 D83 -0.10660 -0.00045 0.00000 -0.02021 -0.02022 -0.12681 D84 3.04269 0.00010 0.00000 0.00996 0.00994 3.05264 D85 0.10381 0.00044 0.00000 0.02148 0.02149 0.12529 D86 -3.04650 -0.00002 0.00000 -0.00928 -0.00928 -3.05577 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.028855 0.001800 NO RMS Displacement 0.006698 0.001200 NO Predicted change in Energy=-8.887787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292789 0.710701 -0.659690 2 6 0 1.362435 1.365330 0.103584 3 6 0 1.379493 -1.358914 0.092705 4 6 0 2.300413 -0.687097 -0.666183 5 6 0 -0.391658 0.687531 -1.138499 6 6 0 -0.388893 -0.685447 -1.140270 7 1 0 -0.080969 -1.319848 -1.935926 8 1 0 1.253919 -2.418689 -0.027649 9 1 0 1.227110 2.425279 -0.005151 10 6 0 0.947938 -0.784921 1.431846 11 1 0 -0.002616 -1.188836 1.743760 12 1 0 1.677961 -1.128948 2.156491 13 6 0 0.937399 0.774228 1.437763 14 1 0 -0.019172 1.162099 1.751888 15 1 0 1.662287 1.122019 2.165655 16 1 0 2.859207 -1.206069 -1.421264 17 1 0 2.846382 1.242536 -1.409554 18 6 0 -1.442906 1.141331 -0.197417 19 6 0 -1.435106 -1.146694 -0.198384 20 1 0 -0.089808 1.324441 -1.934726 21 8 0 -1.960996 -0.004310 0.406615 22 8 0 -1.814052 2.235523 0.091631 23 8 0 -1.797546 -2.243236 0.093032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369922 0.000000 3 C 2.384013 2.724320 0.000000 4 C 1.397834 2.384282 1.369431 0.000000 5 C 2.726913 2.253669 2.973344 3.059400 0.000000 6 C 3.061308 2.969850 2.258533 2.730774 1.372981 7 H 3.374410 3.667861 2.499964 2.771932 2.182198 8 H 3.357352 3.787849 1.073954 2.121623 3.686531 9 H 2.122233 1.074071 3.788524 3.357950 2.631474 10 C 2.901730 2.561185 1.519542 2.498096 3.251046 11 H 3.828015 3.328260 2.159893 3.370980 3.461145 12 H 3.419532 3.245829 2.097899 2.924066 4.294167 13 C 2.498085 1.519899 2.560259 2.901700 2.900179 14 H 3.371147 2.160335 3.326358 3.827148 2.952676 15 H 2.923917 2.097916 3.245324 3.420440 3.914704 16 H 2.138885 3.343289 2.122502 1.073187 3.772770 17 H 1.073131 2.122914 3.343066 2.138730 3.296423 18 C 3.788741 2.830321 3.781710 4.192293 1.482124 19 C 4.190456 3.771961 2.837559 3.792646 2.310190 20 H 2.771131 2.503076 3.670111 3.371742 1.063365 21 O 4.443302 3.607345 3.618337 4.447100 2.308428 22 O 4.444740 3.293547 4.808192 5.103412 2.435715 23 O 5.101292 4.796597 3.297818 4.448735 3.476001 6 7 8 9 10 6 C 0.000000 7 H 1.063180 0.000000 8 H 2.634555 2.575053 0.000000 9 H 3.684640 4.411909 4.844094 0.000000 10 C 2.900481 3.561837 2.212001 3.528212 0.000000 11 H 2.953005 3.682851 2.495858 4.199136 1.078884 12 H 3.916274 4.458492 2.571714 4.184315 1.084619 13 C 3.245913 4.099269 3.527370 2.211765 1.559196 14 H 3.451767 4.445656 4.196374 2.497204 2.197411 15 H 4.289919 5.081794 4.184969 2.569098 2.164530 16 H 3.301538 2.987048 2.447358 4.225613 3.459849 17 H 3.775796 3.925846 4.224946 2.448116 3.973440 18 C 2.310202 3.306764 4.469388 2.968918 3.475784 19 C 1.481371 2.209688 2.979593 4.459117 2.909884 20 H 2.181802 2.644304 4.410620 2.582514 4.106109 21 O 2.308313 3.279122 4.043945 4.029450 3.181563 22 O 3.475734 4.444686 5.575694 3.048613 4.306721 23 O 2.435579 2.813530 3.058886 5.563561 3.384787 11 12 13 14 15 11 H 0.000000 12 H 1.731551 0.000000 13 C 2.197927 2.164966 0.000000 14 H 2.351008 2.879732 1.078956 0.000000 15 H 2.879227 2.251040 1.084549 1.732084 0.000000 16 H 4.267049 3.768504 3.973532 4.895117 4.440563 17 H 4.896096 4.439124 3.459877 4.267621 3.768120 18 C 3.357422 4.520493 2.911088 2.413968 3.902141 19 C 2.413655 3.903452 3.463481 3.337507 4.508834 20 H 4.455943 5.087453 3.568133 3.690863 4.463624 21 O 2.650720 4.191525 3.173339 2.634568 4.182226 22 O 4.211540 5.270433 3.393809 2.670260 4.198381 23 O 2.656772 4.192689 4.288743 4.184581 5.252728 16 17 18 19 20 16 H 0.000000 17 H 2.448666 0.000000 18 C 5.051362 4.458420 0.000000 19 C 4.465432 5.050395 2.288038 0.000000 20 H 3.919670 2.983912 2.209671 3.306239 0.000000 21 O 5.293365 5.288098 1.394906 1.395574 3.278536 22 O 5.997729 4.995922 1.191031 3.415714 2.812332 23 O 5.005413 5.997870 3.415468 1.191088 4.444827 21 22 23 21 O 0.000000 22 O 2.266640 0.000000 23 O 2.266681 4.478789 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296261 -0.713691 -0.641556 2 6 0 -1.358819 -1.366409 0.114649 3 6 0 -1.378721 1.357801 0.100437 4 6 0 -2.305352 0.684089 -0.649768 5 6 0 0.384012 -0.688453 -1.143103 6 6 0 0.379845 0.684518 -1.146603 7 1 0 0.064557 1.317588 -1.940433 8 1 0 -1.255240 2.417545 -0.022328 9 1 0 -1.223348 -2.426361 0.006125 10 6 0 -0.935265 0.785961 1.436609 11 1 0 0.017485 1.191227 1.739949 12 1 0 -1.659476 1.130189 2.166968 13 6 0 -0.923102 -0.773168 1.444427 14 1 0 0.036485 -1.159679 1.750937 15 1 0 -1.641451 -1.120748 2.178873 16 1 0 -2.871041 1.201531 -1.400754 17 1 0 -2.855644 -1.247042 -1.386027 18 6 0 1.443646 -1.139992 -0.210376 19 6 0 1.433527 1.148020 -0.214198 20 1 0 0.076077 -1.326687 -1.935933 21 8 0 1.965673 0.006941 0.387785 22 8 0 1.818332 -2.233441 0.076916 23 8 0 1.797313 2.245298 0.072740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031680 0.9040255 0.6881694 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8878929893 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603520141 A.U. after 14 cycles Convg = 0.4692D-08 -V/T = 2.0019 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 0.000548114 -0.001407030 -0.000624833 2 6 -0.000931312 0.000367053 0.000839257 3 6 -0.001346789 -0.000480415 0.000818172 4 6 0.000785976 0.001493273 -0.000556095 5 6 -0.000521954 0.001375697 -0.000332965 6 6 -0.000091472 -0.001418557 -0.000406600 7 1 -0.000084022 0.000209124 -0.000365094 8 1 0.000058729 -0.000049578 0.000161378 9 1 -0.000014555 -0.000048573 0.000039603 10 6 -0.000124256 0.000322054 -0.000380616 11 1 0.000316472 -0.000205296 0.000239594 12 1 0.000149610 -0.000003508 -0.000085879 13 6 -0.000298670 -0.000313202 -0.000372832 14 1 0.000406619 0.000187133 0.000306384 15 1 0.000094683 0.000086327 -0.000069602 16 1 -0.000135328 -0.000107668 0.000020975 17 1 -0.000112683 0.000160299 0.000012170 18 6 0.002428613 0.000205573 0.001804941 19 6 0.002447299 -0.000124200 0.002192245 20 1 0.000132650 -0.000189950 -0.000165942 21 8 -0.001447903 -0.000089655 -0.001339553 22 8 -0.001106476 0.000249506 -0.000791117 23 8 -0.001153344 -0.000218408 -0.000943591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447299 RMS 0.000801301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001188758 RMS 0.000293583 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04030 0.00400 0.00797 0.01041 0.01167 Eigenvalues --- 0.01580 0.02060 0.02328 0.02474 0.02904 Eigenvalues --- 0.03343 0.03488 0.03654 0.03801 0.03937 Eigenvalues --- 0.04483 0.04825 0.05021 0.05162 0.05409 Eigenvalues --- 0.07156 0.07240 0.07540 0.07559 0.08051 Eigenvalues --- 0.08489 0.08689 0.09832 0.10177 0.10907 Eigenvalues --- 0.11639 0.12820 0.13787 0.14570 0.15584 Eigenvalues --- 0.15649 0.20160 0.22437 0.24817 0.24983 Eigenvalues --- 0.24990 0.28306 0.30252 0.32218 0.33329 Eigenvalues --- 0.35398 0.35402 0.36124 0.36181 0.36617 Eigenvalues --- 0.36715 0.36717 0.36816 0.36817 0.38265 Eigenvalues --- 0.38276 0.41199 0.45076 0.47168 0.48095 Eigenvalues --- 0.52912 1.09696 1.09711 Eigenvectors required to have negative eigenvalues: R8 R4 D61 D57 D73 1 0.56079 0.53396 -0.16837 0.16760 -0.13787 D67 D66 D72 D33 D46 1 0.13767 0.13333 -0.13312 0.13070 -0.12416 RFO step: Lambda0=1.566724514D-05 Lambda=-1.92039956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00838367 RMS(Int)= 0.00007316 Iteration 2 RMS(Cart)= 0.00005420 RMS(Int)= 0.00003278 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58878 0.00077 0.00000 -0.00116 -0.00115 2.58763 R2 2.64152 -0.00094 0.00000 0.00020 0.00021 2.64174 R3 2.02792 0.00001 0.00000 -0.00003 -0.00003 2.02789 R4 4.25882 -0.00021 0.00000 0.03259 0.03259 4.29141 R5 2.02970 -0.00005 0.00000 -0.00018 -0.00018 2.02952 R6 2.87219 -0.00014 0.00000 -0.00041 -0.00041 2.87178 R7 2.58785 0.00096 0.00000 -0.00072 -0.00072 2.58713 R8 4.26801 -0.00016 0.00000 0.00461 0.00460 4.27261 R9 2.02948 0.00002 0.00000 -0.00002 -0.00002 2.02946 R10 2.87152 -0.00018 0.00000 0.00045 0.00045 2.87197 R11 2.02803 -0.00003 0.00000 -0.00004 -0.00004 2.02799 R12 2.59456 0.00119 0.00000 -0.00027 -0.00028 2.59428 R13 2.80081 -0.00012 0.00000 -0.00084 -0.00085 2.79996 R14 2.00947 0.00005 0.00000 0.00021 0.00021 2.00968 R15 2.00912 0.00012 0.00000 0.00034 0.00034 2.00946 R16 2.79938 -0.00003 0.00000 0.00017 0.00018 2.79957 R17 2.03879 -0.00013 0.00000 -0.00109 -0.00109 2.03771 R18 2.04963 0.00004 0.00000 -0.00019 -0.00019 2.04944 R19 2.94645 0.00012 0.00000 -0.00053 -0.00054 2.94591 R20 2.03893 -0.00020 0.00000 -0.00096 -0.00096 2.03797 R21 2.04950 0.00004 0.00000 -0.00016 -0.00016 2.04934 R22 2.63599 0.00025 0.00000 0.00044 0.00043 2.63642 R23 2.25072 0.00038 0.00000 0.00028 0.00028 2.25100 R24 2.63725 0.00013 0.00000 -0.00039 -0.00038 2.63687 R25 2.25083 0.00032 0.00000 0.00017 0.00017 2.25100 A1 2.07617 0.00007 0.00000 0.00211 0.00210 2.07827 A2 2.09768 -0.00023 0.00000 -0.00169 -0.00172 2.09597 A3 2.08234 0.00017 0.00000 0.00197 0.00195 2.08428 A4 1.64867 -0.00040 0.00000 -0.00911 -0.00910 1.63957 A5 2.09525 -0.00001 0.00000 -0.00149 -0.00150 2.09375 A6 2.08651 -0.00009 0.00000 0.00248 0.00244 2.08895 A7 1.71423 -0.00007 0.00000 0.00377 0.00376 1.71798 A8 1.72053 0.00057 0.00000 -0.00275 -0.00274 1.71779 A9 2.02353 0.00006 0.00000 0.00244 0.00244 2.02597 A10 1.64860 -0.00041 0.00000 -0.00463 -0.00463 1.64397 A11 2.09513 0.00004 0.00000 -0.00193 -0.00192 2.09321 A12 2.08753 -0.00017 0.00000 -0.00039 -0.00039 2.08714 A13 1.71279 -0.00001 0.00000 0.00192 0.00191 1.71470 A14 1.71742 0.00058 0.00000 0.00512 0.00513 1.72255 A15 2.02451 0.00007 0.00000 0.00138 0.00136 2.02587 A16 2.07639 0.00006 0.00000 0.00087 0.00086 2.07725 A17 2.08251 0.00015 0.00000 0.00214 0.00214 2.08465 A18 2.09765 -0.00020 0.00000 -0.00132 -0.00133 2.09632 A19 1.87538 -0.00008 0.00000 -0.00319 -0.00319 1.87219 A20 1.68104 0.00027 0.00000 0.00134 0.00135 1.68239 A21 1.58240 0.00000 0.00000 0.00329 0.00328 1.58568 A22 1.88434 -0.00006 0.00000 0.00086 0.00085 1.88519 A23 2.21107 -0.00002 0.00000 -0.00190 -0.00190 2.20918 A24 2.08678 0.00001 0.00000 0.00034 0.00035 2.08713 A25 1.87450 -0.00014 0.00000 0.00201 0.00201 1.87651 A26 1.57465 0.00012 0.00000 0.00655 0.00656 1.58121 A27 1.68406 0.00026 0.00000 0.00132 0.00132 1.68539 A28 2.21211 -0.00004 0.00000 -0.00368 -0.00371 2.20840 A29 1.88507 -0.00009 0.00000 0.00021 0.00020 1.88527 A30 2.08815 0.00002 0.00000 -0.00137 -0.00140 2.08676 A31 1.94291 0.00005 0.00000 0.00264 0.00265 1.94556 A32 1.85232 -0.00017 0.00000 -0.00107 -0.00107 1.85126 A33 1.96383 0.00007 0.00000 0.00144 0.00144 1.96527 A34 1.85574 -0.00005 0.00000 -0.00232 -0.00232 1.85342 A35 1.94692 0.00005 0.00000 -0.00235 -0.00235 1.94457 A36 1.89567 0.00003 0.00000 0.00147 0.00148 1.89715 A37 1.96457 0.00000 0.00000 0.00102 0.00101 1.96558 A38 1.94301 0.00012 0.00000 0.00094 0.00095 1.94396 A39 1.85200 -0.00018 0.00000 0.00052 0.00053 1.85253 A40 1.94612 0.00005 0.00000 -0.00223 -0.00223 1.94389 A41 1.89515 0.00010 0.00000 0.00175 0.00175 1.89690 A42 1.85656 -0.00011 0.00000 -0.00200 -0.00200 1.85456 A43 1.86181 -0.00002 0.00000 0.00066 0.00046 1.86227 A44 2.28684 0.00018 0.00000 0.00095 0.00082 2.28767 A45 2.13376 -0.00012 0.00000 -0.00042 -0.00056 2.13320 A46 1.86178 -0.00001 0.00000 0.00061 0.00044 1.86222 A47 2.28779 0.00013 0.00000 0.00030 0.00013 2.28792 A48 2.13278 -0.00007 0.00000 0.00039 0.00022 2.13301 A49 1.92263 0.00029 0.00000 0.00155 0.00151 1.92414 D1 -1.17450 -0.00038 0.00000 -0.00273 -0.00273 -1.17724 D2 -2.95767 -0.00006 0.00000 -0.00130 -0.00132 -2.95899 D3 0.61424 0.00002 0.00000 -0.01088 -0.01089 0.60335 D4 1.71793 -0.00028 0.00000 0.00834 0.00834 1.72626 D5 -0.06524 0.00004 0.00000 0.00977 0.00975 -0.05548 D6 -2.77652 0.00013 0.00000 0.00019 0.00018 -2.77633 D7 -0.00231 0.00004 0.00000 0.00280 0.00280 0.00049 D8 2.89398 0.00005 0.00000 0.01027 0.01029 2.90427 D9 -2.89696 -0.00001 0.00000 -0.00764 -0.00767 -2.90463 D10 -0.00067 0.00001 0.00000 -0.00017 -0.00018 -0.00085 D11 1.01319 0.00013 0.00000 -0.00106 -0.00105 1.01214 D12 2.95234 0.00015 0.00000 -0.00039 -0.00039 2.95195 D13 -1.23908 0.00018 0.00000 0.00050 0.00051 -1.23857 D14 3.12936 0.00003 0.00000 -0.00389 -0.00389 3.12547 D15 -1.21467 0.00005 0.00000 -0.00322 -0.00324 -1.21791 D16 0.87709 0.00008 0.00000 -0.00233 -0.00233 0.87476 D17 -1.09515 0.00021 0.00000 -0.00109 -0.00110 -1.09625 D18 0.84400 0.00023 0.00000 -0.00042 -0.00044 0.84356 D19 2.93577 0.00026 0.00000 0.00047 0.00046 2.93623 D20 -0.57594 -0.00002 0.00000 0.01314 0.01314 -0.56281 D21 -2.77575 -0.00019 0.00000 0.01456 0.01457 -2.76118 D22 1.49463 -0.00002 0.00000 0.01616 0.01617 1.51080 D23 1.17173 -0.00017 0.00000 0.00139 0.00138 1.17311 D24 -1.02808 -0.00034 0.00000 0.00281 0.00281 -1.02526 D25 -3.04088 -0.00017 0.00000 0.00441 0.00441 -3.03647 D26 2.97885 0.00008 0.00000 0.00489 0.00488 2.98373 D27 0.77905 -0.00009 0.00000 0.00631 0.00631 0.78536 D28 -1.23376 0.00008 0.00000 0.00791 0.00790 -1.22585 D29 1.17342 0.00035 0.00000 0.00643 0.00644 1.17985 D30 -1.72070 0.00028 0.00000 -0.00161 -0.00160 -1.72230 D31 2.95483 0.00010 0.00000 0.00548 0.00548 2.96031 D32 0.06072 0.00003 0.00000 -0.00256 -0.00256 0.05816 D33 -0.61187 -0.00005 0.00000 0.00330 0.00330 -0.60857 D34 2.77720 -0.00012 0.00000 -0.00474 -0.00474 2.77245 D35 -1.00282 -0.00013 0.00000 -0.00391 -0.00390 -1.00672 D36 1.24715 -0.00015 0.00000 -0.00471 -0.00470 1.24246 D37 -2.94369 -0.00010 0.00000 -0.00514 -0.00512 -2.94881 D38 -3.11860 -0.00008 0.00000 -0.00129 -0.00128 -3.11988 D39 -0.86862 -0.00011 0.00000 -0.00209 -0.00208 -0.87070 D40 1.22371 -0.00006 0.00000 -0.00251 -0.00250 1.22121 D41 1.10600 -0.00029 0.00000 -0.00441 -0.00442 1.10158 D42 -2.92722 -0.00031 0.00000 -0.00521 -0.00521 -2.93243 D43 -0.83488 -0.00026 0.00000 -0.00563 -0.00563 -0.84051 D44 2.77717 0.00019 0.00000 -0.00027 -0.00027 2.77690 D45 -1.49405 0.00005 0.00000 -0.00229 -0.00229 -1.49634 D46 0.57695 0.00002 0.00000 -0.00037 -0.00037 0.57659 D47 1.03119 0.00036 0.00000 0.00219 0.00219 1.03338 D48 3.04316 0.00023 0.00000 0.00016 0.00017 3.04333 D49 -1.16903 0.00020 0.00000 0.00209 0.00209 -1.16694 D50 -0.77290 0.00004 0.00000 -0.00313 -0.00313 -0.77602 D51 1.23907 -0.00009 0.00000 -0.00515 -0.00515 1.23392 D52 -2.97311 -0.00012 0.00000 -0.00323 -0.00323 -2.97634 D53 -0.00589 0.00003 0.00000 0.00247 0.00247 -0.00342 D54 -1.81804 0.00000 0.00000 -0.00618 -0.00617 -1.82421 D55 1.79330 0.00023 0.00000 0.00485 0.00486 1.79816 D56 -1.80175 -0.00022 0.00000 0.00191 0.00191 -1.79984 D57 2.66928 -0.00024 0.00000 -0.00674 -0.00673 2.66255 D58 -0.00256 -0.00001 0.00000 0.00430 0.00430 0.00174 D59 1.81693 -0.00006 0.00000 0.00322 0.00322 1.82015 D60 0.00478 -0.00008 0.00000 -0.00543 -0.00542 -0.00064 D61 -2.66706 0.00015 0.00000 0.00560 0.00561 -2.66146 D62 -1.85379 -0.00045 0.00000 -0.01689 -0.01689 -1.87068 D63 1.24536 0.00071 0.00000 0.01587 0.01588 1.26124 D64 0.07787 -0.00045 0.00000 -0.01960 -0.01960 0.05827 D65 -3.10616 0.00071 0.00000 0.01316 0.01317 -3.09299 D66 2.78231 -0.00061 0.00000 -0.02153 -0.02153 2.76078 D67 -0.40172 0.00055 0.00000 0.01123 0.01123 -0.39049 D68 1.85846 0.00040 0.00000 0.01521 0.01521 1.87367 D69 -1.23881 -0.00084 0.00000 -0.01917 -0.01917 -1.25798 D70 -0.07360 0.00047 0.00000 0.01247 0.01247 -0.06113 D71 3.11231 -0.00077 0.00000 -0.02191 -0.02191 3.09040 D72 -2.78468 0.00069 0.00000 0.02336 0.02337 -2.76131 D73 0.40123 -0.00055 0.00000 -0.01102 -0.01101 0.39022 D74 -0.00104 -0.00002 0.00000 -0.00721 -0.00721 -0.00825 D75 2.19709 0.00018 0.00000 -0.00692 -0.00693 2.19016 D76 -2.04616 0.00014 0.00000 -0.00958 -0.00958 -2.05574 D77 -2.19908 -0.00018 0.00000 -0.01001 -0.01001 -2.20909 D78 -0.00096 0.00002 0.00000 -0.00973 -0.00973 -0.01069 D79 2.03898 -0.00002 0.00000 -0.01238 -0.01238 2.02660 D80 2.04438 -0.00017 0.00000 -0.00673 -0.00673 2.03765 D81 -2.04068 0.00004 0.00000 -0.00645 -0.00645 -2.04713 D82 -0.00074 -0.00001 0.00000 -0.00910 -0.00910 -0.00984 D83 -0.12681 0.00073 0.00000 0.02794 0.02794 -0.09887 D84 3.05264 -0.00031 0.00000 -0.00132 -0.00130 3.05134 D85 0.12529 -0.00074 0.00000 -0.02538 -0.02538 0.09991 D86 -3.05577 0.00037 0.00000 0.00523 0.00524 -3.05054 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.037186 0.001800 NO RMS Displacement 0.008384 0.001200 NO Predicted change in Energy=-8.900701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292588 0.710031 -0.661234 2 6 0 1.373018 1.368792 0.110415 3 6 0 1.380152 -1.358655 0.095939 4 6 0 2.296613 -0.687891 -0.668571 5 6 0 -0.396389 0.686779 -1.139034 6 6 0 -0.389820 -0.686040 -1.139684 7 1 0 -0.085449 -1.317198 -1.939514 8 1 0 1.256744 -2.418880 -0.022604 9 1 0 1.243000 2.429333 0.001915 10 6 0 0.956361 -0.782629 1.436957 11 1 0 0.008036 -1.183906 1.756969 12 1 0 1.689636 -1.128292 2.157374 13 6 0 0.946029 0.776236 1.443077 14 1 0 -0.011266 1.161768 1.756120 15 1 0 1.667583 1.125578 2.173410 16 1 0 2.853635 -1.209841 -1.422882 17 1 0 2.847297 1.242699 -1.409658 18 6 0 -1.447317 1.139497 -0.197782 19 6 0 -1.437823 -1.149746 -0.200847 20 1 0 -0.097705 1.322313 -1.937700 21 8 0 -1.980674 -0.008000 0.389736 22 8 0 -1.829208 2.232535 0.082095 23 8 0 -1.811429 -2.246476 0.075759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369313 0.000000 3 C 2.384389 2.727495 0.000000 4 C 1.397947 2.385329 1.369051 0.000000 5 C 2.731196 2.270917 2.977425 3.059954 0.000000 6 C 3.061575 2.982059 2.260968 2.727430 1.372835 7 H 3.376198 3.680201 2.508540 2.772281 2.180224 8 H 3.357216 3.791790 1.073945 2.120123 3.691122 9 H 2.120709 1.073976 3.791637 3.358086 2.650633 10 C 2.901024 2.561627 1.519781 2.497699 3.259574 11 H 3.828039 3.330253 2.161541 3.371477 3.471290 12 H 3.418704 3.244337 2.097228 2.923754 4.302592 13 C 2.499146 1.519681 2.561446 2.902896 2.911596 14 H 3.369780 2.160428 3.323369 3.824484 2.959029 15 H 2.932323 2.098064 3.251141 3.429462 3.927444 16 H 2.140278 3.345531 2.121348 1.073168 3.773645 17 H 1.073115 2.121325 3.344605 2.140010 3.302088 18 C 3.792904 2.846374 3.784391 4.192613 1.481675 19 C 4.193649 3.786918 2.841251 3.791846 2.310326 20 H 2.778085 2.521896 3.675234 3.374074 1.063477 21 O 4.458797 3.636045 3.633969 4.458413 2.308639 22 O 4.456430 3.316791 4.816309 5.110264 2.435876 23 O 5.111462 4.817890 3.312826 4.456368 3.475923 6 7 8 9 10 6 C 0.000000 7 H 1.063358 0.000000 8 H 2.638517 2.586451 0.000000 9 H 3.697959 4.423847 4.848294 0.000000 10 C 2.908713 3.573750 2.213112 3.529618 0.000000 11 H 2.965933 3.700066 2.500262 4.202481 1.078309 12 H 3.923050 4.468904 2.570081 4.183561 1.084517 13 C 3.254750 4.109542 3.528956 2.213113 1.558911 14 H 3.455919 4.450673 4.194371 2.501427 2.195187 15 H 4.300170 5.094745 4.189803 2.568158 2.165515 16 H 3.297662 2.986076 2.443894 4.227030 3.458445 17 H 3.777809 3.928717 4.226220 2.444261 3.972507 18 C 2.310425 3.305097 4.472659 2.990210 3.484911 19 C 1.481468 2.209054 2.983817 4.476353 2.923918 20 H 2.180744 2.639541 4.415728 2.604821 4.114626 21 O 2.308610 3.275863 4.057492 4.059935 3.212926 22 O 3.476013 4.441645 5.582985 3.079549 4.322761 23 O 2.435822 2.811385 3.074587 5.585532 3.414142 11 12 13 14 15 11 H 0.000000 12 H 1.729508 0.000000 13 C 2.195567 2.165733 0.000000 14 H 2.345754 2.880703 1.078446 0.000000 15 H 2.874237 2.254035 1.084466 1.730311 0.000000 16 H 4.267267 3.765605 3.974567 4.892673 4.449070 17 H 4.896666 4.436834 3.459842 4.266156 3.774099 18 C 3.367091 4.531016 2.924462 2.424968 3.914760 19 C 2.434075 3.916973 3.477736 3.347818 4.523024 20 H 4.465747 5.096047 3.580117 3.698318 4.478412 21 O 2.684594 4.225018 3.207825 2.667195 4.216192 22 O 4.225250 5.290010 3.416873 2.693291 4.222144 23 O 2.695547 4.223851 4.313922 4.204798 5.279623 16 17 18 19 20 16 H 0.000000 17 H 2.452583 0.000000 18 C 5.051579 4.463519 0.000000 19 C 4.462466 5.054431 2.289265 0.000000 20 H 3.922659 2.993026 2.209568 3.305095 0.000000 21 O 5.300995 5.302015 1.395133 1.395370 3.276014 22 O 6.003660 5.007475 1.191178 3.416587 2.811794 23 O 5.008329 6.007039 3.416462 1.191179 4.441522 21 22 23 21 O 0.000000 22 O 2.266624 0.000000 23 O 2.266715 4.479051 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297772 -0.702160 -0.657776 2 6 0 -1.378855 -1.365161 0.111016 3 6 0 -1.377314 1.362316 0.101175 4 6 0 -2.297350 0.695778 -0.662736 5 6 0 0.390361 -0.686668 -1.140618 6 6 0 0.388171 0.686164 -1.138929 7 1 0 0.084309 1.319649 -1.937111 8 1 0 -1.250747 2.422342 -0.015804 9 1 0 -1.252426 -2.425925 0.000474 10 6 0 -0.952836 0.782662 1.440412 11 1 0 -0.002635 1.180370 1.759311 12 1 0 -1.683646 1.129435 2.162799 13 6 0 -0.947467 -0.776236 1.443871 14 1 0 0.009182 -1.165349 1.754451 15 1 0 -1.668755 -1.124518 2.174974 16 1 0 -2.854124 1.220782 -1.415108 17 1 0 -2.855586 -1.231784 -1.406052 18 6 0 1.441611 -1.144333 -0.202121 19 6 0 1.439416 1.144930 -0.201290 20 1 0 0.088146 -1.319888 -1.939793 21 8 0 1.979733 0.000457 0.386331 22 8 0 1.820540 -2.239058 0.075181 23 8 0 1.817040 2.239991 0.076467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018182 0.8975058 0.6845206 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6039797071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603535977 A.U. after 13 cycles Convg = 0.8251D-08 -V/T = 2.0019 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 0.000576633 0.000364152 0.000575921 2 6 0.000266742 -0.000336170 0.000004430 3 6 0.000241009 -0.000326690 0.000572395 4 6 0.000666308 -0.000019042 0.000347232 5 6 -0.000560437 -0.000534686 0.000076799 6 6 -0.000287845 0.000701207 -0.000484710 7 1 0.000444100 -0.000072655 0.000168979 8 1 -0.000195187 -0.000056013 0.000233542 9 1 -0.000246198 -0.000028508 0.000143349 10 6 -0.000073347 0.000367578 -0.000714140 11 1 -0.000532059 -0.000576478 -0.000073747 12 1 0.000356925 0.000128626 -0.000070177 13 6 -0.000432551 -0.000301168 -0.000752586 14 1 -0.000228883 0.000594492 0.000183092 15 1 0.000313222 -0.000035502 -0.000057211 16 1 -0.000363814 0.000128289 -0.000305945 17 1 -0.000351828 -0.000062630 -0.000318885 18 6 -0.000838857 0.000020632 -0.001221556 19 6 -0.001117453 0.000087939 -0.000630222 20 1 0.000757812 0.000069910 0.000423839 21 8 0.001018294 -0.000178775 0.001331787 22 8 0.000236542 -0.000018615 0.000323629 23 8 0.000350873 0.000084110 0.000244185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331787 RMS 0.000465363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000662159 RMS 0.000205437 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03805 0.00249 0.00883 0.01153 0.01415 Eigenvalues --- 0.01766 0.02130 0.02325 0.02543 0.02898 Eigenvalues --- 0.03345 0.03511 0.03646 0.03832 0.03986 Eigenvalues --- 0.04825 0.05011 0.05101 0.05266 0.05448 Eigenvalues --- 0.07089 0.07223 0.07554 0.07568 0.08066 Eigenvalues --- 0.08533 0.08699 0.09835 0.10170 0.10911 Eigenvalues --- 0.11676 0.12851 0.13866 0.14622 0.15610 Eigenvalues --- 0.15674 0.20173 0.22441 0.24844 0.25010 Eigenvalues --- 0.25016 0.28312 0.30325 0.32232 0.33333 Eigenvalues --- 0.35398 0.35406 0.36125 0.36184 0.36715 Eigenvalues --- 0.36716 0.36733 0.36816 0.36817 0.38264 Eigenvalues --- 0.38277 0.41221 0.45104 0.47197 0.48150 Eigenvalues --- 0.52937 1.09696 1.09718 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D57 D33 1 -0.56063 -0.55489 0.15363 -0.15053 -0.13480 D3 D67 D73 D46 D20 1 0.13333 -0.13328 0.13055 0.12673 -0.12521 RFO step: Lambda0=3.735405564D-06 Lambda=-1.04194120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00532418 RMS(Int)= 0.00002371 Iteration 2 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58763 -0.00009 0.00000 0.00069 0.00070 2.58833 R2 2.64174 0.00012 0.00000 0.00053 0.00054 2.64228 R3 2.02789 0.00001 0.00000 0.00007 0.00007 2.02796 R4 4.29141 -0.00021 0.00000 -0.02648 -0.02648 4.26494 R5 2.02952 -0.00001 0.00000 0.00008 0.00008 2.02960 R6 2.87178 -0.00055 0.00000 -0.00011 -0.00011 2.87167 R7 2.58713 0.00030 0.00000 0.00058 0.00058 2.58772 R8 4.27261 0.00013 0.00000 0.00593 0.00592 4.27853 R9 2.02946 0.00005 0.00000 0.00007 0.00007 2.02953 R10 2.87197 -0.00066 0.00000 -0.00115 -0.00115 2.87082 R11 2.02799 -0.00004 0.00000 -0.00003 -0.00003 2.02797 R12 2.59428 -0.00049 0.00000 -0.00027 -0.00027 2.59401 R13 2.79996 0.00001 0.00000 0.00063 0.00063 2.80059 R14 2.00968 -0.00006 0.00000 -0.00024 -0.00024 2.00944 R15 2.00946 0.00004 0.00000 -0.00021 -0.00021 2.00925 R16 2.79957 0.00026 0.00000 -0.00027 -0.00027 2.79930 R17 2.03771 0.00066 0.00000 0.00095 0.00095 2.03866 R18 2.04944 0.00015 0.00000 0.00026 0.00026 2.04970 R19 2.94591 0.00008 0.00000 0.00008 0.00008 2.94599 R20 2.03797 0.00047 0.00000 0.00062 0.00062 2.03859 R21 2.04934 0.00016 0.00000 0.00021 0.00021 2.04956 R22 2.63642 0.00016 0.00000 -0.00011 -0.00012 2.63630 R23 2.25100 -0.00002 0.00000 -0.00014 -0.00014 2.25086 R24 2.63687 -0.00011 0.00000 0.00064 0.00064 2.63750 R25 2.25100 -0.00013 0.00000 -0.00007 -0.00007 2.25094 A1 2.07827 -0.00006 0.00000 -0.00179 -0.00180 2.07647 A2 2.09597 0.00000 0.00000 0.00089 0.00086 2.09682 A3 2.08428 0.00002 0.00000 -0.00141 -0.00143 2.08285 A4 1.63957 0.00025 0.00000 0.00599 0.00600 1.64556 A5 2.09375 0.00000 0.00000 0.00181 0.00181 2.09556 A6 2.08895 0.00015 0.00000 -0.00243 -0.00246 2.08649 A7 1.71798 0.00001 0.00000 -0.00447 -0.00447 1.71351 A8 1.71779 -0.00038 0.00000 0.00513 0.00514 1.72293 A9 2.02597 -0.00011 0.00000 -0.00211 -0.00211 2.02387 A10 1.64397 0.00014 0.00000 0.00107 0.00108 1.64505 A11 2.09321 0.00011 0.00000 0.00236 0.00237 2.09558 A12 2.08714 0.00002 0.00000 0.00069 0.00068 2.08782 A13 1.71470 0.00011 0.00000 -0.00116 -0.00117 1.71353 A14 1.72255 -0.00040 0.00000 -0.00444 -0.00444 1.71811 A15 2.02587 -0.00006 0.00000 -0.00118 -0.00119 2.02469 A16 2.07725 -0.00007 0.00000 -0.00026 -0.00026 2.07699 A17 2.08465 -0.00002 0.00000 -0.00195 -0.00196 2.08269 A18 2.09632 0.00005 0.00000 0.00044 0.00043 2.09676 A19 1.87219 0.00010 0.00000 0.00356 0.00356 1.87575 A20 1.68239 -0.00020 0.00000 -0.00053 -0.00052 1.68187 A21 1.58568 -0.00020 0.00000 -0.00516 -0.00516 1.58053 A22 1.88519 0.00004 0.00000 -0.00025 -0.00026 1.88493 A23 2.20918 -0.00001 0.00000 0.00085 0.00086 2.21003 A24 2.08713 0.00011 0.00000 0.00060 0.00060 2.08773 A25 1.87651 0.00001 0.00000 -0.00285 -0.00285 1.87366 A26 1.58121 -0.00005 0.00000 -0.00717 -0.00715 1.57406 A27 1.68539 -0.00026 0.00000 -0.00096 -0.00095 1.68444 A28 2.20840 0.00001 0.00000 0.00287 0.00284 2.21123 A29 1.88527 0.00001 0.00000 0.00009 0.00007 1.88534 A30 2.08676 0.00012 0.00000 0.00263 0.00261 2.08936 A31 1.94556 -0.00029 0.00000 -0.00132 -0.00132 1.94424 A32 1.85126 -0.00009 0.00000 -0.00062 -0.00062 1.85064 A33 1.96527 0.00012 0.00000 -0.00065 -0.00065 1.96461 A34 1.85342 0.00012 0.00000 0.00121 0.00122 1.85464 A35 1.94457 0.00025 0.00000 0.00392 0.00392 1.94849 A36 1.89715 -0.00013 0.00000 -0.00275 -0.00275 1.89439 A37 1.96558 0.00000 0.00000 -0.00047 -0.00049 1.96508 A38 1.94396 -0.00017 0.00000 0.00151 0.00150 1.94547 A39 1.85253 -0.00008 0.00000 -0.00286 -0.00286 1.84967 A40 1.94389 0.00030 0.00000 0.00409 0.00409 1.94798 A41 1.89690 -0.00006 0.00000 -0.00291 -0.00291 1.89399 A42 1.85456 0.00000 0.00000 0.00017 0.00017 1.85473 A43 1.86227 0.00006 0.00000 -0.00047 -0.00052 1.86176 A44 2.28767 0.00003 0.00000 -0.00026 -0.00026 2.28741 A45 2.13320 -0.00010 0.00000 0.00064 0.00064 2.13384 A46 1.86222 0.00003 0.00000 -0.00030 -0.00033 1.86189 A47 2.28792 -0.00007 0.00000 0.00032 0.00032 2.28823 A48 2.13301 0.00003 0.00000 -0.00009 -0.00010 2.13291 A49 1.92414 -0.00020 0.00000 -0.00068 -0.00071 1.92343 D1 -1.17724 0.00014 0.00000 -0.00029 -0.00029 -1.17753 D2 -2.95899 -0.00003 0.00000 0.00097 0.00095 -2.95803 D3 0.60335 -0.00013 0.00000 0.00881 0.00881 0.61216 D4 1.72626 -0.00007 0.00000 -0.01148 -0.01148 1.71478 D5 -0.05548 -0.00024 0.00000 -0.01023 -0.01024 -0.06572 D6 -2.77633 -0.00033 0.00000 -0.00238 -0.00238 -2.77872 D7 0.00049 -0.00001 0.00000 -0.00223 -0.00224 -0.00175 D8 2.90427 -0.00020 0.00000 -0.01041 -0.01040 2.89387 D9 -2.90463 0.00020 0.00000 0.00856 0.00855 -2.89608 D10 -0.00085 0.00001 0.00000 0.00039 0.00038 -0.00046 D11 1.01214 -0.00001 0.00000 0.00212 0.00213 1.01427 D12 2.95195 -0.00001 0.00000 0.00250 0.00251 2.95445 D13 -1.23857 0.00006 0.00000 0.00236 0.00237 -1.23619 D14 3.12547 0.00005 0.00000 0.00450 0.00450 3.12996 D15 -1.21791 0.00005 0.00000 0.00489 0.00488 -1.21303 D16 0.87476 0.00012 0.00000 0.00474 0.00474 0.87950 D17 -1.09625 -0.00015 0.00000 0.00246 0.00246 -1.09379 D18 0.84356 -0.00015 0.00000 0.00285 0.00284 0.84640 D19 2.93623 -0.00008 0.00000 0.00271 0.00270 2.93894 D20 -0.56281 0.00006 0.00000 -0.01297 -0.01297 -0.57578 D21 -2.76118 -0.00020 0.00000 -0.01927 -0.01927 -2.78044 D22 1.51080 -0.00006 0.00000 -0.01860 -0.01860 1.49220 D23 1.17311 0.00017 0.00000 -0.00343 -0.00343 1.16968 D24 -1.02526 -0.00010 0.00000 -0.00972 -0.00972 -1.03498 D25 -3.03647 0.00004 0.00000 -0.00906 -0.00905 -3.04552 D26 2.98373 -0.00005 0.00000 -0.00635 -0.00636 2.97737 D27 0.78536 -0.00032 0.00000 -0.01264 -0.01265 0.77271 D28 -1.22585 -0.00018 0.00000 -0.01198 -0.01198 -1.23783 D29 1.17985 -0.00020 0.00000 -0.00498 -0.00498 1.17488 D30 -1.72230 0.00001 0.00000 0.00358 0.00359 -1.71872 D31 2.96031 0.00004 0.00000 -0.00522 -0.00522 2.95509 D32 0.05816 0.00025 0.00000 0.00334 0.00334 0.06150 D33 -0.60857 0.00019 0.00000 -0.00058 -0.00057 -0.60915 D34 2.77245 0.00040 0.00000 0.00799 0.00799 2.78044 D35 -1.00672 0.00005 0.00000 0.00303 0.00303 -1.00369 D36 1.24246 0.00003 0.00000 0.00241 0.00242 1.24488 D37 -2.94881 0.00013 0.00000 0.00400 0.00401 -2.94480 D38 -3.11988 -0.00011 0.00000 0.00058 0.00058 -3.11930 D39 -0.87070 -0.00013 0.00000 -0.00004 -0.00003 -0.87073 D40 1.22121 -0.00003 0.00000 0.00155 0.00156 1.22277 D41 1.10158 0.00002 0.00000 0.00319 0.00318 1.10476 D42 -2.93243 0.00001 0.00000 0.00257 0.00257 -2.92985 D43 -0.84051 0.00011 0.00000 0.00416 0.00416 -0.83635 D44 2.77690 0.00006 0.00000 -0.00020 -0.00020 2.77670 D45 -1.49634 0.00001 0.00000 0.00022 0.00023 -1.49611 D46 0.57659 -0.00015 0.00000 -0.00388 -0.00388 0.57271 D47 1.03338 0.00013 0.00000 0.00104 0.00104 1.03442 D48 3.04333 0.00008 0.00000 0.00146 0.00147 3.04479 D49 -1.16694 -0.00007 0.00000 -0.00264 -0.00264 -1.16958 D50 -0.77602 0.00023 0.00000 0.00510 0.00510 -0.77093 D51 1.23392 0.00018 0.00000 0.00552 0.00552 1.23944 D52 -2.97634 0.00003 0.00000 0.00142 0.00141 -2.97492 D53 -0.00342 0.00005 0.00000 -0.00236 -0.00236 -0.00578 D54 -1.82421 0.00010 0.00000 0.00821 0.00823 -1.81598 D55 1.79816 -0.00024 0.00000 -0.00457 -0.00457 1.79360 D56 -1.79984 0.00021 0.00000 -0.00311 -0.00311 -1.80295 D57 2.66255 0.00026 0.00000 0.00747 0.00748 2.67003 D58 0.00174 -0.00007 0.00000 -0.00532 -0.00532 -0.00358 D59 1.82015 -0.00014 0.00000 -0.00586 -0.00586 1.81429 D60 -0.00064 -0.00008 0.00000 0.00472 0.00473 0.00409 D61 -2.66146 -0.00042 0.00000 -0.00806 -0.00806 -2.66952 D62 -1.87068 0.00034 0.00000 0.00934 0.00934 -1.86134 D63 1.26124 -0.00033 0.00000 -0.00154 -0.00154 1.25970 D64 0.05827 0.00038 0.00000 0.01292 0.01292 0.07119 D65 -3.09299 -0.00029 0.00000 0.00204 0.00204 -3.09096 D66 2.76078 0.00066 0.00000 0.01554 0.01554 2.77632 D67 -0.39049 -0.00001 0.00000 0.00466 0.00466 -0.38583 D68 1.87367 -0.00035 0.00000 -0.00755 -0.00756 1.86611 D69 -1.25798 0.00025 0.00000 0.00114 0.00114 -1.25684 D70 -0.06113 -0.00026 0.00000 -0.00412 -0.00412 -0.06526 D71 3.09040 0.00034 0.00000 0.00457 0.00457 3.09497 D72 -2.76131 -0.00054 0.00000 -0.01600 -0.01600 -2.77731 D73 0.39022 0.00007 0.00000 -0.00731 -0.00731 0.38292 D74 -0.00825 -0.00001 0.00000 0.00980 0.00980 0.00156 D75 2.19016 0.00000 0.00000 0.01471 0.01471 2.20487 D76 -2.05574 0.00013 0.00000 0.01549 0.01549 -2.04025 D77 -2.20909 0.00008 0.00000 0.00895 0.00895 -2.20015 D78 -0.01069 0.00009 0.00000 0.01385 0.01385 0.00317 D79 2.02660 0.00022 0.00000 0.01463 0.01463 2.04123 D80 2.03765 -0.00014 0.00000 0.00689 0.00689 2.04454 D81 -2.04713 -0.00013 0.00000 0.01179 0.01180 -2.03533 D82 -0.00984 0.00000 0.00000 0.01258 0.01258 0.00273 D83 -0.09887 -0.00054 0.00000 -0.01575 -0.01574 -0.11462 D84 3.05134 0.00005 0.00000 -0.00604 -0.00603 3.04530 D85 0.09991 0.00050 0.00000 0.01259 0.01259 0.11250 D86 -3.05054 -0.00004 0.00000 0.00485 0.00485 -3.04569 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.029379 0.001800 NO RMS Displacement 0.005323 0.001200 NO Predicted change in Energy=-5.057104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291228 0.711168 -0.659995 2 6 0 1.363752 1.365777 0.106366 3 6 0 1.382415 -1.359787 0.096368 4 6 0 2.299868 -0.687026 -0.665747 5 6 0 -0.392481 0.687181 -1.138134 6 6 0 -0.390106 -0.685506 -1.140432 7 1 0 -0.080271 -1.318980 -1.936177 8 1 0 1.257527 -2.419795 -0.022872 9 1 0 1.227453 2.425574 -0.002136 10 6 0 0.951940 -0.784767 1.434998 11 1 0 0.003045 -1.189657 1.750438 12 1 0 1.684083 -1.128071 2.157898 13 6 0 0.942432 0.774143 1.441171 14 1 0 -0.010462 1.164384 1.762825 15 1 0 1.672394 1.120197 2.164853 16 1 0 2.855874 -1.206153 -1.422730 17 1 0 2.841036 1.243487 -1.412328 18 6 0 -1.444826 1.141711 -0.198815 19 6 0 -1.436878 -1.147195 -0.199454 20 1 0 -0.087791 1.323418 -1.933798 21 8 0 -1.970808 -0.004361 0.397912 22 8 0 -1.825334 2.235421 0.080012 23 8 0 -1.810480 -2.243156 0.080036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369684 0.000000 3 C 2.384718 2.725647 0.000000 4 C 1.398233 2.384633 1.369360 0.000000 5 C 2.726075 2.256907 2.977302 3.059467 0.000000 6 C 3.061220 2.972925 2.264102 2.731536 1.372690 7 H 3.372558 3.669483 2.504467 2.770996 2.181520 8 H 3.358183 3.789267 1.073979 2.121851 3.690479 9 H 2.122165 1.074020 3.789813 3.358383 2.633759 10 C 2.901811 2.561190 1.519174 2.497918 3.255011 11 H 3.828721 3.329376 2.160452 3.371347 3.467392 12 H 3.419349 3.245100 2.096331 2.923471 4.297799 13 C 2.497622 1.519621 2.560419 2.901164 2.905575 14 H 3.372423 2.161685 3.329959 3.829270 2.964662 15 H 2.920621 2.095934 3.242382 3.416442 3.919302 16 H 2.139325 3.343559 2.121872 1.073154 3.770612 17 H 1.073153 2.122204 3.343767 2.139422 3.292459 18 C 3.788952 2.833982 3.786545 4.193452 1.482008 19 C 4.190989 3.775194 2.842731 3.793740 2.310156 20 H 2.767156 2.504205 3.671875 3.369088 1.063351 21 O 4.449281 3.616846 3.629355 4.453772 2.308416 22 O 4.451633 3.305638 4.818240 5.110200 2.435979 23 O 5.108785 4.806334 3.312881 4.457880 3.475849 6 7 8 9 10 6 C 0.000000 7 H 1.063249 0.000000 8 H 2.640340 2.581131 0.000000 9 H 3.686602 4.412748 4.845507 0.000000 10 C 2.905818 3.565903 2.211806 3.528109 0.000000 11 H 2.960720 3.689823 2.496316 4.200070 1.078814 12 H 3.921365 4.462157 2.570264 4.183618 1.084655 13 C 3.251293 4.102873 3.527599 2.211696 1.558951 14 H 3.463398 4.455849 4.200340 2.497623 2.198380 15 H 4.294109 5.083293 4.182081 2.568623 2.163476 16 H 3.299568 2.982835 2.446884 4.226025 3.459644 17 H 3.772958 3.921057 4.225840 2.447370 3.973633 18 C 2.310368 3.306877 4.474148 2.971206 3.482118 19 C 1.481327 2.210453 2.985049 4.461197 2.917060 20 H 2.180962 2.642409 4.412840 2.583783 4.107830 21 O 2.308481 3.278770 4.053830 4.036521 3.197974 22 O 3.475798 4.443425 5.584412 3.059806 4.320968 23 O 2.435832 2.812977 3.074810 5.570712 3.404964 11 12 13 14 15 11 H 0.000000 12 H 1.730810 0.000000 13 C 2.198773 2.163831 0.000000 14 H 2.354113 2.878005 1.078775 0.000000 15 H 2.879911 2.248309 1.084579 1.730775 0.000000 16 H 4.267071 3.768300 3.973005 4.897253 4.436584 17 H 4.896679 4.439521 3.459398 4.268359 3.765255 18 C 3.366185 4.527260 2.919531 2.430216 3.912090 19 C 2.424307 3.911249 3.470491 3.350910 4.516479 20 H 4.460649 5.088350 3.571201 3.700850 4.465253 21 O 2.670272 4.209335 3.190835 2.659306 4.202336 22 O 4.226636 5.286463 3.413006 2.696802 4.221893 23 O 2.681227 4.215791 4.305265 4.205137 5.271528 16 17 18 19 20 16 H 0.000000 17 H 2.449708 0.000000 18 C 5.050392 4.455511 0.000000 19 C 4.464034 5.048462 2.288920 0.000000 20 H 3.914726 2.975961 2.210142 3.306344 0.000000 21 O 5.296783 5.290363 1.395071 1.395707 3.278052 22 O 6.001364 4.998601 1.191105 3.416297 2.811803 23 O 5.010842 6.001702 3.415960 1.191144 4.443380 21 22 23 21 O 0.000000 22 O 2.266902 0.000000 23 O 2.266926 4.478601 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294146 -0.713265 -0.650867 2 6 0 -1.363360 -1.366426 0.112712 3 6 0 -1.383852 1.359114 0.099794 4 6 0 -2.303728 0.684916 -0.658120 5 6 0 0.387726 -0.688050 -1.139140 6 6 0 0.384439 0.684631 -1.142936 7 1 0 0.071192 1.317028 -1.938202 8 1 0 -1.260112 2.419071 -0.021078 9 1 0 -1.226773 -2.426252 0.004859 10 6 0 -0.947959 0.785846 1.437422 11 1 0 0.001850 1.191703 1.748841 12 1 0 -1.677599 1.129467 2.162699 13 6 0 -0.937403 -0.773049 1.445270 14 1 0 0.016952 -1.162313 1.763759 15 1 0 -1.664405 -1.118784 2.172076 16 1 0 -2.862923 1.202847 -1.413571 17 1 0 -2.846434 -1.246771 -1.400538 18 6 0 1.443901 -1.140860 -0.203296 19 6 0 1.434446 1.148039 -0.206416 20 1 0 0.080459 -1.325360 -1.932953 21 8 0 1.971374 0.006211 0.390188 22 8 0 1.826176 -2.234013 0.075295 23 8 0 1.808377 2.244550 0.070462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025788 0.9000178 0.6859293 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1478747886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603585665 A.U. after 12 cycles Convg = 0.6920D-08 -V/T = 2.0019 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 0.000183731 -0.000640528 -0.000205354 2 6 -0.000115605 0.000264329 0.000660446 3 6 -0.000352001 -0.000157684 0.000482169 4 6 0.000309728 0.000599401 -0.000172830 5 6 -0.000298593 0.000324116 -0.000169991 6 6 0.000162198 -0.000363879 0.000027974 7 1 -0.000041708 0.000103337 -0.000106215 8 1 0.000041390 -0.000006371 0.000074619 9 1 -0.000009640 -0.000016243 -0.000000882 10 6 0.000021421 0.000113907 -0.000285762 11 1 -0.000062009 -0.000147555 0.000035761 12 1 0.000082891 -0.000026454 0.000010070 13 6 0.000083170 -0.000147929 -0.000325572 14 1 -0.000162183 0.000142864 -0.000073078 15 1 0.000078092 0.000064400 0.000040258 16 1 -0.000087669 -0.000062519 -0.000017209 17 1 -0.000084116 0.000061036 -0.000011018 18 6 0.000253622 -0.000039795 0.000017852 19 6 -0.000106845 0.000066804 -0.000207379 20 1 0.000082195 -0.000082259 -0.000032497 21 8 0.000101111 -0.000054700 0.000215060 22 8 -0.000079628 0.000028348 0.000000363 23 8 0.000000451 -0.000022626 0.000043217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660446 RMS 0.000203086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352787 RMS 0.000075648 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00369 0.00916 0.01175 0.01294 Eigenvalues --- 0.01872 0.02089 0.02326 0.02557 0.02902 Eigenvalues --- 0.03346 0.03503 0.03644 0.03879 0.03990 Eigenvalues --- 0.04785 0.04898 0.05041 0.05322 0.05481 Eigenvalues --- 0.07088 0.07243 0.07534 0.07559 0.08046 Eigenvalues --- 0.08552 0.08717 0.09874 0.10170 0.10887 Eigenvalues --- 0.11650 0.12836 0.14085 0.14588 0.15562 Eigenvalues --- 0.15592 0.20166 0.22455 0.24845 0.24999 Eigenvalues --- 0.25010 0.28312 0.30419 0.32226 0.33338 Eigenvalues --- 0.35398 0.35407 0.36125 0.36176 0.36711 Eigenvalues --- 0.36716 0.36727 0.36816 0.36817 0.38265 Eigenvalues --- 0.38277 0.41200 0.45090 0.47185 0.48143 Eigenvalues --- 0.52678 1.09696 1.09714 Eigenvectors required to have negative eigenvalues: R4 R8 D57 D61 D67 1 0.55681 0.55237 0.15687 -0.15657 0.13846 D33 D3 D73 D20 D46 1 0.13302 -0.13213 -0.13068 0.12661 -0.12257 RFO step: Lambda0=6.001994665D-10 Lambda=-8.11740398D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173930 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58833 0.00032 0.00000 0.00055 0.00055 2.58887 R2 2.64228 -0.00032 0.00000 -0.00076 -0.00076 2.64151 R3 2.02796 -0.00001 0.00000 -0.00003 -0.00003 2.02794 R4 4.26494 0.00002 0.00000 0.00373 0.00373 4.26867 R5 2.02960 -0.00001 0.00000 -0.00004 -0.00004 2.02957 R6 2.87167 -0.00031 0.00000 -0.00133 -0.00133 2.87034 R7 2.58772 0.00035 0.00000 0.00067 0.00067 2.58839 R8 4.27853 0.00002 0.00000 -0.00388 -0.00388 4.27465 R9 2.02953 -0.00001 0.00000 -0.00002 -0.00002 2.02951 R10 2.87082 -0.00023 0.00000 -0.00075 -0.00075 2.87007 R11 2.02797 0.00000 0.00000 0.00000 0.00000 2.02797 R12 2.59401 0.00016 0.00000 0.00046 0.00046 2.59447 R13 2.80059 -0.00008 0.00000 -0.00031 -0.00031 2.80028 R14 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 R15 2.00925 0.00001 0.00000 0.00002 0.00002 2.00927 R16 2.79930 -0.00003 0.00000 0.00008 0.00008 2.79939 R17 2.03866 0.00012 0.00000 0.00035 0.00035 2.03902 R18 2.04970 0.00007 0.00000 0.00021 0.00021 2.04991 R19 2.94599 0.00006 0.00000 0.00002 0.00002 2.94601 R20 2.03859 0.00017 0.00000 0.00054 0.00054 2.03913 R21 2.04956 0.00010 0.00000 0.00031 0.00031 2.04986 R22 2.63630 0.00008 0.00000 0.00023 0.00023 2.63653 R23 2.25086 0.00005 0.00000 0.00006 0.00006 2.25092 R24 2.63750 0.00002 0.00000 -0.00013 -0.00013 2.63737 R25 2.25094 0.00003 0.00000 0.00002 0.00002 2.25096 A1 2.07647 0.00002 0.00000 0.00040 0.00040 2.07687 A2 2.09682 -0.00010 0.00000 -0.00075 -0.00075 2.09607 A3 2.08285 0.00008 0.00000 0.00049 0.00049 2.08334 A4 1.64556 -0.00003 0.00000 -0.00123 -0.00123 1.64433 A5 2.09556 0.00001 0.00000 0.00014 0.00014 2.09570 A6 2.08649 0.00000 0.00000 0.00059 0.00059 2.08708 A7 1.71351 0.00000 0.00000 0.00055 0.00055 1.71406 A8 1.72293 -0.00004 0.00000 -0.00149 -0.00149 1.72144 A9 2.02387 0.00001 0.00000 0.00018 0.00018 2.02404 A10 1.64505 -0.00002 0.00000 -0.00025 -0.00025 1.64480 A11 2.09558 0.00001 0.00000 -0.00007 -0.00007 2.09550 A12 2.08782 -0.00001 0.00000 -0.00014 -0.00014 2.08768 A13 1.71353 0.00002 0.00000 0.00066 0.00066 1.71419 A14 1.71811 -0.00001 0.00000 0.00083 0.00083 1.71894 A15 2.02469 0.00000 0.00000 -0.00029 -0.00029 2.02440 A16 2.07699 0.00000 0.00000 -0.00010 -0.00010 2.07689 A17 2.08269 0.00009 0.00000 0.00061 0.00061 2.08330 A18 2.09676 -0.00009 0.00000 -0.00068 -0.00068 2.09607 A19 1.87575 0.00000 0.00000 -0.00066 -0.00066 1.87509 A20 1.68187 -0.00013 0.00000 -0.00120 -0.00119 1.68067 A21 1.58053 0.00005 0.00000 0.00042 0.00042 1.58095 A22 1.88493 -0.00001 0.00000 -0.00001 -0.00001 1.88491 A23 2.21003 -0.00005 0.00000 -0.00060 -0.00060 2.20943 A24 2.08773 0.00009 0.00000 0.00130 0.00130 2.08903 A25 1.87366 -0.00004 0.00000 0.00070 0.00070 1.87436 A26 1.57406 0.00012 0.00000 0.00271 0.00271 1.57677 A27 1.68444 -0.00007 0.00000 -0.00044 -0.00044 1.68400 A28 2.21123 -0.00005 0.00000 -0.00124 -0.00124 2.20999 A29 1.88534 -0.00001 0.00000 -0.00023 -0.00023 1.88511 A30 2.08936 0.00005 0.00000 -0.00002 -0.00002 2.08934 A31 1.94424 -0.00007 0.00000 -0.00023 -0.00023 1.94401 A32 1.85064 -0.00001 0.00000 -0.00073 -0.00073 1.84991 A33 1.96461 0.00001 0.00000 0.00026 0.00026 1.96488 A34 1.85464 0.00000 0.00000 -0.00027 -0.00027 1.85437 A35 1.94849 0.00009 0.00000 0.00096 0.00096 1.94945 A36 1.89439 -0.00002 0.00000 -0.00013 -0.00013 1.89427 A37 1.96508 0.00006 0.00000 0.00022 0.00022 1.96531 A38 1.94547 -0.00011 0.00000 -0.00103 -0.00103 1.94444 A39 1.84967 -0.00004 0.00000 -0.00058 -0.00058 1.84909 A40 1.94798 0.00007 0.00000 0.00103 0.00103 1.94901 A41 1.89399 -0.00001 0.00000 0.00007 0.00007 1.89406 A42 1.85473 0.00003 0.00000 0.00022 0.00022 1.85495 A43 1.86176 0.00000 0.00000 0.00006 0.00006 1.86182 A44 2.28741 0.00004 0.00000 0.00029 0.00029 2.28769 A45 2.13384 -0.00005 0.00000 -0.00030 -0.00030 2.13354 A46 1.86189 0.00000 0.00000 -0.00001 -0.00001 1.86188 A47 2.28823 0.00002 0.00000 -0.00001 0.00000 2.28823 A48 2.13291 -0.00002 0.00000 -0.00002 -0.00002 2.13289 A49 1.92343 0.00000 0.00000 -0.00024 -0.00024 1.92318 D1 -1.17753 -0.00003 0.00000 -0.00014 -0.00014 -1.17767 D2 -2.95803 -0.00002 0.00000 -0.00006 -0.00006 -2.95810 D3 0.61216 -0.00009 0.00000 -0.00249 -0.00249 0.60967 D4 1.71478 -0.00001 0.00000 0.00057 0.00057 1.71535 D5 -0.06572 0.00000 0.00000 0.00065 0.00065 -0.06508 D6 -2.77872 -0.00007 0.00000 -0.00178 -0.00178 -2.78050 D7 -0.00175 0.00002 0.00000 0.00144 0.00144 -0.00031 D8 2.89387 0.00000 0.00000 0.00058 0.00058 2.89445 D9 -2.89608 0.00002 0.00000 0.00091 0.00091 -2.89517 D10 -0.00046 0.00000 0.00000 0.00005 0.00005 -0.00041 D11 1.01427 0.00000 0.00000 -0.00178 -0.00178 1.01248 D12 2.95445 -0.00006 0.00000 -0.00241 -0.00241 2.95204 D13 -1.23619 0.00003 0.00000 -0.00113 -0.00113 -1.23733 D14 3.12996 0.00000 0.00000 -0.00180 -0.00180 3.12816 D15 -1.21303 -0.00005 0.00000 -0.00243 -0.00243 -1.21546 D16 0.87950 0.00004 0.00000 -0.00116 -0.00116 0.87835 D17 -1.09379 0.00001 0.00000 -0.00185 -0.00185 -1.09564 D18 0.84640 -0.00004 0.00000 -0.00247 -0.00247 0.84393 D19 2.93894 0.00004 0.00000 -0.00120 -0.00120 2.93774 D20 -0.57578 0.00008 0.00000 0.00234 0.00234 -0.57344 D21 -2.78044 0.00002 0.00000 0.00161 0.00161 -2.77883 D22 1.49220 0.00007 0.00000 0.00219 0.00219 1.49439 D23 1.16968 0.00002 0.00000 0.00014 0.00014 1.16983 D24 -1.03498 -0.00003 0.00000 -0.00059 -0.00059 -1.03557 D25 -3.04552 0.00001 0.00000 -0.00001 -0.00001 -3.04554 D26 2.97737 0.00001 0.00000 0.00002 0.00002 2.97739 D27 0.77271 -0.00005 0.00000 -0.00071 -0.00071 0.77200 D28 -1.23783 0.00000 0.00000 -0.00013 -0.00013 -1.23797 D29 1.17488 0.00003 0.00000 0.00067 0.00067 1.17555 D30 -1.71872 0.00003 0.00000 0.00136 0.00135 -1.71736 D31 2.95509 0.00005 0.00000 0.00128 0.00128 2.95637 D32 0.06150 0.00005 0.00000 0.00196 0.00196 0.06346 D33 -0.60915 0.00006 0.00000 -0.00012 -0.00012 -0.60927 D34 2.78044 0.00005 0.00000 0.00056 0.00056 2.78100 D35 -1.00369 -0.00002 0.00000 -0.00205 -0.00206 -1.00575 D36 1.24488 -0.00004 0.00000 -0.00212 -0.00212 1.24276 D37 -2.94480 0.00003 0.00000 -0.00181 -0.00181 -2.94661 D38 -3.11930 -0.00003 0.00000 -0.00204 -0.00204 -3.12135 D39 -0.87073 -0.00004 0.00000 -0.00211 -0.00210 -0.87284 D40 1.22277 0.00002 0.00000 -0.00179 -0.00179 1.22098 D41 1.10476 -0.00003 0.00000 -0.00210 -0.00210 1.10266 D42 -2.92985 -0.00005 0.00000 -0.00217 -0.00217 -2.93202 D43 -0.83635 0.00001 0.00000 -0.00186 -0.00185 -0.83820 D44 2.77670 0.00002 0.00000 0.00148 0.00148 2.77818 D45 -1.49611 -0.00002 0.00000 0.00064 0.00064 -1.49548 D46 0.57271 -0.00005 0.00000 0.00017 0.00017 0.57288 D47 1.03442 0.00005 0.00000 0.00131 0.00131 1.03573 D48 3.04479 0.00001 0.00000 0.00046 0.00046 3.04525 D49 -1.16958 -0.00002 0.00000 -0.00001 0.00000 -1.16958 D50 -0.77093 0.00003 0.00000 0.00019 0.00019 -0.77074 D51 1.23944 -0.00001 0.00000 -0.00066 -0.00066 1.23879 D52 -2.97492 -0.00004 0.00000 -0.00112 -0.00112 -2.97605 D53 -0.00578 0.00001 0.00000 0.00205 0.00205 -0.00373 D54 -1.81598 -0.00009 0.00000 -0.00155 -0.00155 -1.81753 D55 1.79360 -0.00008 0.00000 0.00175 0.00175 1.79535 D56 -1.80295 0.00016 0.00000 0.00367 0.00367 -1.79929 D57 2.67003 0.00005 0.00000 0.00006 0.00006 2.67009 D58 -0.00358 0.00006 0.00000 0.00337 0.00337 -0.00021 D59 1.81429 0.00006 0.00000 0.00175 0.00175 1.81604 D60 0.00409 -0.00004 0.00000 -0.00185 -0.00185 0.00224 D61 -2.66952 -0.00004 0.00000 0.00145 0.00145 -2.66807 D62 -1.86134 0.00003 0.00000 0.00043 0.00043 -1.86090 D63 1.25970 0.00003 0.00000 0.00315 0.00315 1.26285 D64 0.07119 -0.00001 0.00000 -0.00075 -0.00075 0.07044 D65 -3.09096 -0.00001 0.00000 0.00196 0.00196 -3.08899 D66 2.77632 0.00003 0.00000 0.00044 0.00044 2.77676 D67 -0.38583 0.00003 0.00000 0.00315 0.00315 -0.38268 D68 1.86611 -0.00016 0.00000 -0.00429 -0.00429 1.86182 D69 -1.25684 -0.00005 0.00000 -0.00183 -0.00183 -1.25867 D70 -0.06526 -0.00009 0.00000 -0.00482 -0.00482 -0.07008 D71 3.09497 0.00002 0.00000 -0.00236 -0.00236 3.09262 D72 -2.77731 -0.00005 0.00000 -0.00141 -0.00140 -2.77872 D73 0.38292 0.00006 0.00000 0.00106 0.00106 0.38398 D74 0.00156 -0.00001 0.00000 -0.00116 -0.00116 0.00040 D75 2.20487 -0.00005 0.00000 -0.00153 -0.00153 2.20334 D76 -2.04025 0.00001 0.00000 -0.00062 -0.00062 -2.04087 D77 -2.20015 0.00000 0.00000 -0.00183 -0.00183 -2.20198 D78 0.00317 -0.00004 0.00000 -0.00221 -0.00221 0.00096 D79 2.04123 0.00003 0.00000 -0.00130 -0.00130 2.03993 D80 2.04454 -0.00003 0.00000 -0.00198 -0.00198 2.04256 D81 -2.03533 -0.00007 0.00000 -0.00235 -0.00235 -2.03768 D82 0.00273 -0.00001 0.00000 -0.00145 -0.00145 0.00129 D83 -0.11462 -0.00004 0.00000 -0.00238 -0.00238 -0.11700 D84 3.04530 -0.00004 0.00000 -0.00481 -0.00481 3.04050 D85 0.11250 0.00008 0.00000 0.00438 0.00438 0.11689 D86 -3.04569 -0.00002 0.00000 0.00219 0.00219 -3.04350 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.007258 0.001800 NO RMS Displacement 0.001740 0.001200 NO Predicted change in Energy=-4.057763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291506 0.710420 -0.660236 2 6 0 1.365400 1.366563 0.106987 3 6 0 1.380734 -1.359294 0.096814 4 6 0 2.299154 -0.687378 -0.665521 5 6 0 -0.392767 0.687271 -1.137985 6 6 0 -0.388824 -0.685652 -1.140816 7 1 0 -0.079729 -1.317411 -1.938225 8 1 0 1.255929 -2.419433 -0.021269 9 1 0 1.229982 2.426419 -0.001835 10 6 0 0.950718 -0.783480 1.434802 11 1 0 0.001943 -1.188686 1.750836 12 1 0 1.683278 -1.127035 2.157329 13 6 0 0.942276 0.775448 1.440651 14 1 0 -0.010733 1.167547 1.760664 15 1 0 1.672067 1.121271 2.164858 16 1 0 2.854151 -1.207726 -1.422406 17 1 0 2.841036 1.242550 -1.412884 18 6 0 -1.443393 1.140166 -0.196216 19 6 0 -1.436222 -1.148585 -0.201075 20 1 0 -0.088943 1.323654 -1.933864 21 8 0 -1.967482 -0.006865 0.400620 22 8 0 -1.825965 2.233134 0.082834 23 8 0 -1.810507 -2.244889 0.076195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369974 0.000000 3 C 2.384606 2.725919 0.000000 4 C 1.397829 2.384814 1.369716 0.000000 5 C 2.726556 2.258882 2.976317 3.059301 0.000000 6 C 3.060089 2.974206 2.262047 2.729676 1.372932 7 H 3.371664 3.670833 2.505213 2.770523 2.181084 8 H 3.358077 3.789750 1.073971 2.122120 3.690104 9 H 2.122493 1.074000 3.789998 3.358473 2.636056 10 C 2.901488 2.560808 1.518778 2.497773 3.253812 11 H 3.829095 3.330248 2.160083 3.371538 3.467030 12 H 3.418311 3.243914 2.095519 2.922513 4.296599 13 C 2.497674 1.518917 2.560326 2.901196 2.905079 14 H 3.371947 2.160555 3.330091 3.829190 2.962901 15 H 2.921243 2.095005 3.242667 3.416943 3.919269 16 H 2.139336 3.344008 2.121782 1.073154 3.770197 17 H 1.073138 2.122001 3.343839 2.139348 3.292627 18 C 3.788070 2.834168 3.782706 4.191280 1.481843 19 C 4.190786 3.777560 2.840489 3.792288 2.310187 20 H 2.768524 2.506398 3.671760 3.369859 1.063352 21 O 4.447347 3.616715 3.623798 4.450161 2.308432 22 O 4.452458 3.307014 4.815460 5.109406 2.436010 23 O 5.109080 4.809358 3.311906 4.457050 3.475886 6 7 8 9 10 6 C 0.000000 7 H 1.063259 0.000000 8 H 2.639052 2.583246 0.000000 9 H 3.688197 4.413753 4.845961 0.000000 10 C 2.904780 3.567101 2.211252 3.527799 0.000000 11 H 2.960978 3.692209 2.495511 4.201062 1.079001 12 H 3.919972 4.462958 2.568892 4.182643 1.084767 13 C 3.251248 4.103823 3.527443 2.211164 1.558962 14 H 3.463508 4.456631 4.200731 2.496105 2.199336 15 H 4.294150 5.084413 4.181974 2.567764 2.163656 16 H 3.296777 2.980898 2.446576 4.226459 3.459289 17 H 3.771469 3.919216 4.226024 2.447060 3.973338 18 C 2.310411 3.306639 4.470760 2.973074 3.477413 19 C 1.481371 2.210489 2.982459 4.464190 2.916655 20 H 2.180864 2.641086 4.413322 2.586192 4.107167 21 O 2.308449 3.278923 4.048315 4.038146 3.191951 22 O 3.475918 4.443016 5.581692 3.063224 4.317145 23 O 2.435881 2.813129 3.072946 5.574207 3.406742 11 12 13 14 15 11 H 0.000000 12 H 1.730874 0.000000 13 C 2.199605 2.163828 0.000000 14 H 2.356287 2.879604 1.079062 0.000000 15 H 2.880387 2.248347 1.084742 1.731279 0.000000 16 H 4.266722 3.767221 3.973077 4.897083 4.437344 17 H 4.896987 4.438666 3.459210 4.267273 3.765825 18 C 3.362077 4.522770 2.916123 2.425417 3.909107 19 C 2.424847 3.910730 3.471948 3.353343 4.517892 20 H 4.460620 5.087682 3.570896 3.698652 4.465607 21 O 2.664286 4.203433 3.187533 2.656658 4.198993 22 O 4.222834 5.282901 3.410524 2.691776 4.219868 23 O 2.684206 4.217493 4.308363 4.209673 5.274644 16 17 18 19 20 16 H 0.000000 17 H 2.450329 0.000000 18 C 5.048270 4.455009 0.000000 19 C 4.461216 5.047865 2.288768 0.000000 20 H 3.915517 2.977042 2.210798 3.306008 0.000000 21 O 5.292791 5.288826 1.395193 1.395636 3.278568 22 O 6.000729 4.999933 1.191137 3.415923 2.812734 23 O 5.008048 6.001370 3.415784 1.191155 4.442817 21 22 23 21 O 0.000000 22 O 2.266850 0.000000 23 O 2.266858 4.478054 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295981 -0.706340 -0.652154 2 6 0 -1.367882 -1.364770 0.110689 3 6 0 -1.378723 1.361118 0.103231 4 6 0 -2.301325 0.691474 -0.656048 5 6 0 0.386379 -0.687176 -1.140703 6 6 0 0.384708 0.685754 -1.142182 7 1 0 0.073452 1.318806 -1.937722 8 1 0 -1.252632 2.421163 -0.014322 9 1 0 -1.234667 -2.424742 0.000289 10 6 0 -0.944274 0.783280 1.438912 11 1 0 0.006439 1.186601 1.751511 12 1 0 -1.673343 1.127341 2.164722 13 6 0 -0.938401 -0.775665 1.443210 14 1 0 0.015236 -1.169658 1.758995 15 1 0 -1.665841 -1.120987 2.170018 16 1 0 -2.858503 1.213483 -1.410181 17 1 0 -2.849425 -1.236819 -1.403097 18 6 0 1.440039 -1.142737 -0.203620 19 6 0 1.436654 1.146027 -0.206223 20 1 0 0.078290 -1.322275 -1.935969 21 8 0 1.968437 0.002838 0.392213 22 8 0 1.821914 -2.236611 0.072820 23 8 0 1.813878 2.241436 0.070602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026313 0.9005011 0.6862502 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2491849837 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(RHF) = -605.603589586 A.U. after 11 cycles Convg = 0.4537D-08 -V/T = 2.0019 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 0.000105689 -0.000186521 -0.000031218 2 6 -0.000058400 -0.000035345 0.000044288 3 6 -0.000218885 -0.000040174 0.000164996 4 6 0.000124893 0.000253070 -0.000124646 5 6 -0.000104920 0.000189559 0.000063678 6 6 -0.000027144 -0.000186119 -0.000119006 7 1 -0.000026872 0.000033144 -0.000077634 8 1 0.000014969 -0.000007719 0.000019027 9 1 0.000005450 -0.000015038 -0.000027347 10 6 0.000004652 0.000011761 -0.000005182 11 1 0.000013431 0.000040262 0.000022038 12 1 0.000016504 0.000035140 0.000020145 13 6 -0.000011443 -0.000014656 0.000010986 14 1 0.000075513 -0.000040294 0.000027634 15 1 -0.000045940 -0.000015214 0.000073612 16 1 -0.000030043 -0.000002622 -0.000013623 17 1 -0.000025804 0.000017416 -0.000019126 18 6 -0.000124383 0.000035762 -0.000381446 19 6 0.000202736 -0.000053279 0.000189685 20 1 0.000060677 0.000001001 0.000043650 21 8 0.000032455 -0.000038437 0.000050834 22 8 0.000073913 0.000030532 0.000122419 23 8 -0.000057049 -0.000012232 -0.000053764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381446 RMS 0.000096249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184950 RMS 0.000040782 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03913 0.00247 0.00564 0.01162 0.01605 Eigenvalues --- 0.01880 0.02105 0.02325 0.02583 0.02893 Eigenvalues --- 0.03352 0.03483 0.03656 0.03885 0.04218 Eigenvalues --- 0.04791 0.04869 0.05188 0.05322 0.05445 Eigenvalues --- 0.07088 0.07242 0.07491 0.07564 0.08046 Eigenvalues --- 0.08693 0.08734 0.09761 0.10189 0.10795 Eigenvalues --- 0.11670 0.12834 0.14204 0.14596 0.15503 Eigenvalues --- 0.15592 0.20170 0.22453 0.24843 0.24995 Eigenvalues --- 0.25009 0.28325 0.30578 0.32224 0.33347 Eigenvalues --- 0.35398 0.35406 0.36092 0.36131 0.36712 Eigenvalues --- 0.36717 0.36746 0.36816 0.36817 0.38266 Eigenvalues --- 0.38278 0.41180 0.45085 0.47188 0.48142 Eigenvalues --- 0.52320 1.09696 1.09710 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D57 D67 1 0.55458 0.55388 -0.15775 0.15555 0.13659 D73 D33 D3 D20 D46 1 -0.13377 0.13221 -0.12876 0.12410 -0.12131 RFO step: Lambda0=2.352143478D-08 Lambda=-7.18818790D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378095 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58887 0.00007 0.00000 0.00006 0.00006 2.58893 R2 2.64151 -0.00018 0.00000 -0.00062 -0.00062 2.64089 R3 2.02794 0.00001 0.00000 0.00003 0.00003 2.02796 R4 4.26867 0.00003 0.00000 0.00886 0.00886 4.27753 R5 2.02957 -0.00001 0.00000 -0.00007 -0.00007 2.02949 R6 2.87034 0.00009 0.00000 -0.00045 -0.00045 2.86989 R7 2.58839 0.00018 0.00000 0.00064 0.00064 2.58903 R8 4.27465 0.00001 0.00000 -0.00840 -0.00840 4.26625 R9 2.02951 0.00000 0.00000 0.00005 0.00005 2.02956 R10 2.87007 0.00003 0.00000 0.00028 0.00028 2.87035 R11 2.02797 0.00000 0.00000 -0.00001 -0.00001 2.02796 R12 2.59447 0.00014 0.00000 0.00049 0.00049 2.59495 R13 2.80028 -0.00010 0.00000 -0.00093 -0.00093 2.79934 R14 2.00944 -0.00001 0.00000 -0.00012 -0.00012 2.00933 R15 2.00927 0.00003 0.00000 0.00018 0.00018 2.00945 R16 2.79939 -0.00003 0.00000 0.00033 0.00033 2.79971 R17 2.03902 -0.00002 0.00000 0.00011 0.00011 2.03913 R18 2.04991 0.00001 0.00000 0.00016 0.00016 2.05008 R19 2.94601 -0.00008 0.00000 -0.00092 -0.00092 2.94510 R20 2.03913 -0.00007 0.00000 -0.00017 -0.00017 2.03896 R21 2.04986 0.00001 0.00000 0.00019 0.00019 2.05006 R22 2.63653 0.00009 0.00000 0.00067 0.00067 2.63721 R23 2.25092 0.00003 0.00000 0.00009 0.00009 2.25101 R24 2.63737 0.00002 0.00000 -0.00018 -0.00018 2.63719 R25 2.25096 0.00002 0.00000 0.00000 0.00000 2.25096 A1 2.07687 -0.00001 0.00000 0.00036 0.00036 2.07723 A2 2.09607 -0.00002 0.00000 -0.00057 -0.00057 2.09551 A3 2.08334 0.00002 0.00000 0.00019 0.00019 2.08354 A4 1.64433 -0.00003 0.00000 -0.00177 -0.00176 1.64257 A5 2.09570 -0.00002 0.00000 -0.00080 -0.00081 2.09489 A6 2.08708 0.00002 0.00000 0.00161 0.00161 2.08868 A7 1.71406 -0.00003 0.00000 0.00057 0.00057 1.71463 A8 1.72144 0.00007 0.00000 -0.00208 -0.00208 1.71936 A9 2.02404 0.00000 0.00000 0.00055 0.00055 2.02459 A10 1.64480 -0.00005 0.00000 -0.00038 -0.00038 1.64442 A11 2.09550 0.00000 0.00000 -0.00006 -0.00006 2.09544 A12 2.08768 -0.00001 0.00000 -0.00039 -0.00039 2.08729 A13 1.71419 -0.00002 0.00000 0.00035 0.00035 1.71454 A14 1.71894 0.00009 0.00000 0.00338 0.00338 1.72233 A15 2.02440 0.00000 0.00000 -0.00090 -0.00090 2.02350 A16 2.07689 0.00000 0.00000 -0.00071 -0.00071 2.07618 A17 2.08330 0.00001 0.00000 0.00038 0.00038 2.08368 A18 2.09607 -0.00001 0.00000 -0.00007 -0.00007 2.09600 A19 1.87509 -0.00003 0.00000 -0.00202 -0.00202 1.87307 A20 1.68067 0.00001 0.00000 0.00104 0.00104 1.68171 A21 1.58095 0.00000 0.00000 -0.00155 -0.00154 1.57940 A22 1.88491 0.00000 0.00000 0.00021 0.00020 1.88512 A23 2.20943 0.00001 0.00000 0.00055 0.00054 2.20998 A24 2.08903 -0.00001 0.00000 0.00057 0.00057 2.08960 A25 1.87436 -0.00002 0.00000 0.00162 0.00161 1.87597 A26 1.57677 0.00006 0.00000 0.00439 0.00439 1.58116 A27 1.68400 -0.00007 0.00000 -0.00320 -0.00319 1.68081 A28 2.20999 -0.00002 0.00000 -0.00171 -0.00172 2.20827 A29 1.88511 0.00001 0.00000 -0.00020 -0.00020 1.88491 A30 2.08934 0.00002 0.00000 0.00032 0.00032 2.08967 A31 1.94401 0.00002 0.00000 0.00080 0.00080 1.94481 A32 1.84991 0.00002 0.00000 -0.00061 -0.00061 1.84930 A33 1.96488 0.00000 0.00000 0.00059 0.00059 1.96547 A34 1.85437 0.00000 0.00000 0.00017 0.00017 1.85454 A35 1.94945 -0.00002 0.00000 -0.00035 -0.00035 1.94910 A36 1.89427 -0.00003 0.00000 -0.00069 -0.00069 1.89358 A37 1.96531 -0.00001 0.00000 -0.00062 -0.00063 1.96468 A38 1.94444 0.00003 0.00000 -0.00012 -0.00012 1.94432 A39 1.84909 0.00004 0.00000 0.00156 0.00157 1.85066 A40 1.94901 -0.00002 0.00000 0.00033 0.00033 1.94933 A41 1.89406 -0.00002 0.00000 -0.00026 -0.00026 1.89380 A42 1.85495 -0.00003 0.00000 -0.00085 -0.00085 1.85410 A43 1.86182 -0.00002 0.00000 -0.00028 -0.00029 1.86153 A44 2.28769 0.00003 0.00000 0.00052 0.00051 2.28820 A45 2.13354 -0.00001 0.00000 -0.00037 -0.00038 2.13316 A46 1.86188 -0.00004 0.00000 -0.00041 -0.00043 1.86145 A47 2.28823 0.00002 0.00000 0.00007 0.00005 2.28828 A48 2.13289 0.00002 0.00000 0.00052 0.00051 2.13340 A49 1.92318 0.00004 0.00000 -0.00007 -0.00007 1.92312 D1 -1.17767 -0.00005 0.00000 0.00039 0.00039 -1.17728 D2 -2.95810 0.00000 0.00000 0.00095 0.00095 -2.95714 D3 0.60967 0.00001 0.00000 -0.00277 -0.00277 0.60690 D4 1.71535 -0.00005 0.00000 0.00035 0.00035 1.71570 D5 -0.06508 0.00000 0.00000 0.00092 0.00091 -0.06416 D6 -2.78050 0.00001 0.00000 -0.00281 -0.00281 -2.78331 D7 -0.00031 0.00000 0.00000 0.00189 0.00189 0.00158 D8 2.89445 0.00000 0.00000 0.00007 0.00007 2.89451 D9 -2.89517 0.00000 0.00000 0.00204 0.00204 -2.89313 D10 -0.00041 0.00001 0.00000 0.00022 0.00022 -0.00020 D11 1.01248 0.00002 0.00000 -0.00386 -0.00385 1.00863 D12 2.95204 0.00003 0.00000 -0.00373 -0.00372 2.94832 D13 -1.23733 0.00002 0.00000 -0.00327 -0.00327 -1.24060 D14 3.12816 -0.00001 0.00000 -0.00496 -0.00495 3.12321 D15 -1.21546 -0.00001 0.00000 -0.00483 -0.00483 -1.22029 D16 0.87835 -0.00001 0.00000 -0.00437 -0.00438 0.87397 D17 -1.09564 0.00000 0.00000 -0.00476 -0.00475 -1.10039 D18 0.84393 0.00000 0.00000 -0.00462 -0.00462 0.83930 D19 2.93774 0.00000 0.00000 -0.00417 -0.00417 2.93356 D20 -0.57344 -0.00002 0.00000 0.00376 0.00376 -0.56968 D21 -2.77883 -0.00001 0.00000 0.00391 0.00391 -2.77492 D22 1.49439 -0.00001 0.00000 0.00409 0.00409 1.49848 D23 1.16983 0.00000 0.00000 0.00084 0.00083 1.17066 D24 -1.03557 0.00000 0.00000 0.00099 0.00099 -1.03459 D25 -3.04554 0.00000 0.00000 0.00116 0.00116 -3.04437 D26 2.97739 0.00000 0.00000 0.00052 0.00052 2.97791 D27 0.77200 0.00001 0.00000 0.00067 0.00067 0.77267 D28 -1.23797 0.00000 0.00000 0.00085 0.00085 -1.23712 D29 1.17555 0.00006 0.00000 0.00235 0.00235 1.17790 D30 -1.71736 0.00006 0.00000 0.00412 0.00412 -1.71324 D31 2.95637 0.00001 0.00000 0.00252 0.00252 2.95888 D32 0.06346 0.00001 0.00000 0.00429 0.00429 0.06774 D33 -0.60927 0.00000 0.00000 -0.00130 -0.00130 -0.61057 D34 2.78100 -0.00001 0.00000 0.00047 0.00047 2.78148 D35 -1.00575 -0.00003 0.00000 -0.00524 -0.00524 -1.01099 D36 1.24276 -0.00003 0.00000 -0.00488 -0.00488 1.23788 D37 -2.94661 -0.00001 0.00000 -0.00420 -0.00420 -2.95081 D38 -3.12135 -0.00001 0.00000 -0.00516 -0.00516 -3.12650 D39 -0.87284 -0.00002 0.00000 -0.00480 -0.00479 -0.87763 D40 1.22098 0.00000 0.00000 -0.00411 -0.00412 1.21686 D41 1.10266 -0.00003 0.00000 -0.00513 -0.00514 1.09752 D42 -2.93202 -0.00004 0.00000 -0.00477 -0.00477 -2.93679 D43 -0.83820 -0.00002 0.00000 -0.00409 -0.00409 -0.84229 D44 2.77818 -0.00001 0.00000 0.00316 0.00316 2.78134 D45 -1.49548 0.00002 0.00000 0.00342 0.00342 -1.49206 D46 0.57288 0.00000 0.00000 0.00252 0.00252 0.57539 D47 1.03573 0.00000 0.00000 0.00166 0.00166 1.03739 D48 3.04525 0.00003 0.00000 0.00192 0.00192 3.04717 D49 -1.16958 0.00001 0.00000 0.00102 0.00102 -1.16856 D50 -0.77074 -0.00003 0.00000 -0.00031 -0.00031 -0.77105 D51 1.23879 0.00000 0.00000 -0.00005 -0.00005 1.23873 D52 -2.97605 -0.00002 0.00000 -0.00096 -0.00095 -2.97700 D53 -0.00373 0.00003 0.00000 0.00482 0.00482 0.00109 D54 -1.81753 -0.00002 0.00000 -0.00158 -0.00157 -1.81911 D55 1.79535 -0.00006 0.00000 0.00181 0.00181 1.79715 D56 -1.79929 0.00002 0.00000 0.00439 0.00439 -1.79490 D57 2.67009 -0.00002 0.00000 -0.00201 -0.00200 2.66809 D58 -0.00021 -0.00006 0.00000 0.00137 0.00137 0.00117 D59 1.81604 0.00001 0.00000 0.00131 0.00131 1.81735 D60 0.00224 -0.00004 0.00000 -0.00509 -0.00508 -0.00285 D61 -2.66807 -0.00008 0.00000 -0.00170 -0.00171 -2.66977 D62 -1.86090 0.00008 0.00000 0.00395 0.00396 -1.85694 D63 1.26285 -0.00004 0.00000 -0.00427 -0.00427 1.25858 D64 0.07044 0.00005 0.00000 0.00223 0.00223 0.07267 D65 -3.08899 -0.00007 0.00000 -0.00600 -0.00600 -3.09499 D66 2.77676 0.00007 0.00000 0.00506 0.00506 2.78181 D67 -0.38268 -0.00005 0.00000 -0.00317 -0.00317 -0.38585 D68 1.86182 0.00000 0.00000 -0.00407 -0.00407 1.85775 D69 -1.25867 -0.00006 0.00000 -0.01385 -0.01385 -1.27252 D70 -0.07008 0.00005 0.00000 -0.00452 -0.00451 -0.07459 D71 3.09262 -0.00001 0.00000 -0.01430 -0.01429 3.07832 D72 -2.77872 0.00002 0.00000 -0.00077 -0.00077 -2.77949 D73 0.38398 -0.00003 0.00000 -0.01055 -0.01055 0.37343 D74 0.00040 0.00000 0.00000 -0.00349 -0.00349 -0.00309 D75 2.20334 0.00002 0.00000 -0.00388 -0.00389 2.19946 D76 -2.04087 -0.00004 0.00000 -0.00489 -0.00489 -2.04576 D77 -2.20198 -0.00002 0.00000 -0.00476 -0.00476 -2.20674 D78 0.00096 0.00000 0.00000 -0.00515 -0.00515 -0.00419 D79 2.03993 -0.00005 0.00000 -0.00615 -0.00615 2.03378 D80 2.04256 0.00001 0.00000 -0.00434 -0.00434 2.03822 D81 -2.03768 0.00003 0.00000 -0.00473 -0.00473 -2.04242 D82 0.00129 -0.00003 0.00000 -0.00574 -0.00574 -0.00446 D83 -0.11700 -0.00003 0.00000 -0.00522 -0.00522 -0.12222 D84 3.04050 0.00008 0.00000 0.00210 0.00209 3.04259 D85 0.11689 -0.00001 0.00000 0.00602 0.00602 0.12291 D86 -3.04350 0.00004 0.00000 0.01473 0.01473 -3.02877 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.022014 0.001800 NO RMS Displacement 0.003778 0.001200 NO Predicted change in Energy=-3.586377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292303 0.708851 -0.660788 2 6 0 1.369030 1.367532 0.107730 3 6 0 1.376820 -1.357789 0.097432 4 6 0 2.297211 -0.688632 -0.665565 5 6 0 -0.394171 0.687284 -1.138122 6 6 0 -0.386406 -0.685879 -1.142059 7 1 0 -0.077768 -1.314726 -1.942069 8 1 0 1.251044 -2.418107 -0.018211 9 1 0 1.235776 2.427456 -0.002714 10 6 0 0.949729 -0.780144 1.435735 11 1 0 0.001304 -1.183947 1.754808 12 1 0 1.684012 -1.123472 2.156748 13 6 0 0.942872 0.778310 1.440995 14 1 0 -0.010227 1.171798 1.758721 15 1 0 1.670840 1.123415 2.167528 16 1 0 2.849753 -1.210696 -1.423056 17 1 0 2.841344 1.239816 -1.414637 18 6 0 -1.444422 1.136638 -0.195016 19 6 0 -1.432786 -1.152249 -0.202612 20 1 0 -0.090834 1.325584 -1.932568 21 8 0 -1.962570 -0.012474 0.403834 22 8 0 -1.826270 2.228474 0.089596 23 8 0 -1.812974 -2.249033 0.064546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370005 0.000000 3 C 2.384116 2.725351 0.000000 4 C 1.397501 2.384809 1.370056 0.000000 5 C 2.728636 2.263572 2.974109 3.059410 0.000000 6 C 3.058166 2.976579 2.257602 2.725593 1.373190 7 H 3.369537 3.672792 2.505443 2.768028 2.180478 8 H 3.357826 3.789570 1.073996 2.122408 3.688412 9 H 2.122007 1.073962 3.789195 3.357979 2.640848 10 C 2.900866 2.559672 1.518926 2.497908 3.253329 11 H 3.829682 3.330703 2.160824 3.372644 3.467988 12 H 3.415544 3.240801 2.095246 2.920710 4.295794 13 C 2.498656 1.518680 2.560545 2.902369 2.906512 14 H 3.371942 2.160193 3.329053 3.829182 2.962071 15 H 2.925312 2.096056 3.244707 3.420858 3.921964 16 H 2.139267 3.344115 2.122040 1.073148 3.769159 17 H 1.073153 2.121702 3.343461 2.139183 3.293981 18 C 3.789863 2.839099 3.777182 4.189612 1.481350 19 C 4.189261 3.780976 2.833048 3.787102 2.310364 20 H 2.770763 2.509139 3.670886 3.371220 1.063290 21 O 4.444961 3.618239 3.613210 4.443708 2.308065 22 O 4.453647 3.309304 4.808443 5.107139 2.435870 23 O 5.111604 4.817318 3.312127 4.456628 3.475826 6 7 8 9 10 6 C 0.000000 7 H 1.063355 0.000000 8 H 2.635317 2.585425 0.000000 9 H 3.690858 4.414796 4.845612 0.000000 10 C 2.905024 3.570866 2.210808 3.526990 0.000000 11 H 2.964831 3.700034 2.495715 4.201790 1.079061 12 H 3.919215 4.465506 2.567876 4.180106 1.084853 13 C 3.253152 4.107022 3.527227 2.211283 1.558478 14 H 3.465111 4.459059 4.199489 2.496368 2.199071 15 H 4.296414 5.088315 4.182830 2.568998 2.163114 16 H 3.290459 2.974992 2.446897 4.225925 3.459502 17 H 3.768418 3.914726 4.226046 2.445785 3.972791 18 C 2.310380 3.305923 4.464641 2.981049 3.473523 19 C 1.481543 2.210923 2.973103 4.469393 2.915308 20 H 2.181342 2.640360 4.413686 2.588118 4.106377 21 O 2.308149 3.278963 4.036398 4.043261 3.183649 22 O 3.476152 4.442880 5.574244 3.069893 4.309297 23 O 2.436071 2.812539 3.069795 5.582916 3.416185 11 12 13 14 15 11 H 0.000000 12 H 1.731104 0.000000 13 C 2.198973 2.162953 0.000000 14 H 2.355777 2.880475 1.078972 0.000000 15 H 2.877779 2.246952 1.084843 1.730737 0.000000 16 H 4.267692 3.765841 3.974309 4.896884 4.441870 17 H 4.897533 4.436140 3.460031 4.266883 3.770349 18 C 3.358132 4.519513 2.916180 2.423889 3.909814 19 C 2.426749 3.909199 3.474515 3.357335 4.519813 20 H 4.461275 5.086302 3.570573 3.695371 4.467120 21 O 2.655990 4.195782 3.184751 2.655158 4.195538 22 O 4.213973 5.275485 3.405496 2.683385 4.215298 23 O 2.698703 4.227660 4.319040 4.221636 5.285159 16 17 18 19 20 16 H 0.000000 17 H 2.450541 0.000000 18 C 5.045593 4.457120 0.000000 19 C 4.453430 5.045708 2.288930 0.000000 20 H 3.916551 2.978804 2.210654 3.306545 0.000000 21 O 5.285047 5.287027 1.395549 1.395541 3.279112 22 O 5.998433 5.002677 1.191182 3.416065 2.813556 23 O 5.003212 6.001893 3.415549 1.191155 4.442085 21 22 23 21 O 0.000000 22 O 2.266974 0.000000 23 O 2.267089 4.477596 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300145 -0.690196 -0.656696 2 6 0 -1.378713 -1.359945 0.104431 3 6 0 -1.367190 1.365376 0.110265 4 6 0 -2.295146 0.707291 -0.653197 5 6 0 0.384617 -0.684813 -1.144017 6 6 0 0.386589 0.688370 -1.139812 7 1 0 0.079443 1.324123 -1.934923 8 1 0 -1.234320 2.425445 0.000416 9 1 0 -1.253402 -2.420111 -0.012775 10 6 0 -0.939225 0.776790 1.443512 11 1 0 0.013226 1.171969 1.761387 12 1 0 -1.668359 1.121022 2.169304 13 6 0 -0.943416 -0.781677 1.439538 14 1 0 0.008044 -1.183781 1.751339 15 1 0 -1.671103 -1.125927 2.166758 16 1 0 -2.846788 1.237740 -1.405503 17 1 0 -2.855748 -1.212777 -1.411594 18 6 0 1.435159 -1.147180 -0.207549 19 6 0 1.439748 1.141738 -0.201577 20 1 0 0.073796 -1.316224 -1.941072 21 8 0 1.963683 -0.005338 0.396122 22 8 0 1.810303 -2.243361 0.069166 23 8 0 1.828708 2.234198 0.070621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023682 0.9007828 0.6866222 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3113201138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603581556 A.U. after 12 cycles Convg = 0.7016D-08 -V/T = 2.0019 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 0.000099362 0.000114464 0.000106927 2 6 -0.000094914 -0.000012647 -0.000180798 3 6 -0.000002199 -0.000165394 0.000128344 4 6 -0.000102637 0.000091888 -0.000082127 5 6 -0.000166181 0.000046395 0.000039975 6 6 0.000131613 -0.000010480 -0.000012045 7 1 -0.000025620 -0.000080426 0.000071212 8 1 -0.000008503 -0.000002261 -0.000075984 9 1 -0.000046759 0.000003739 0.000018710 10 6 0.000102369 -0.000145963 0.000120558 11 1 0.000018827 0.000049602 -0.000039345 12 1 -0.000064478 -0.000040591 -0.000028564 13 6 0.000032072 0.000114251 0.000052118 14 1 0.000025129 -0.000006873 -0.000016896 15 1 0.000022805 0.000037043 -0.000090790 16 1 0.000028506 -0.000006742 0.000035610 17 1 0.000022355 0.000000894 0.000022317 18 6 0.000845068 0.000078774 0.000663863 19 6 -0.000858449 0.000052467 -0.000835759 20 1 0.000049999 -0.000045253 -0.000036581 21 8 -0.000198986 -0.000096706 -0.000059653 22 8 -0.000279960 -0.000018610 -0.000218162 23 8 0.000470579 0.000042431 0.000417072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858449 RMS 0.000224733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000328811 RMS 0.000069421 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03846 0.00188 0.00482 0.01228 0.01836 Eigenvalues --- 0.02090 0.02254 0.02325 0.02579 0.02894 Eigenvalues --- 0.03353 0.03589 0.03650 0.03886 0.04358 Eigenvalues --- 0.04781 0.04926 0.05280 0.05316 0.05420 Eigenvalues --- 0.07067 0.07264 0.07487 0.07570 0.08047 Eigenvalues --- 0.08701 0.08755 0.09774 0.10234 0.10806 Eigenvalues --- 0.11672 0.12826 0.14216 0.14594 0.15491 Eigenvalues --- 0.15593 0.20177 0.22459 0.24852 0.24992 Eigenvalues --- 0.25014 0.28330 0.30624 0.32221 0.33348 Eigenvalues --- 0.35399 0.35410 0.36110 0.36133 0.36713 Eigenvalues --- 0.36717 0.36768 0.36816 0.36817 0.38266 Eigenvalues --- 0.38279 0.41176 0.45081 0.47187 0.48147 Eigenvalues --- 0.52364 1.09696 1.09714 Eigenvectors required to have negative eigenvalues: R4 R8 D57 D61 D67 1 -0.55644 -0.55390 -0.15436 0.15358 -0.13398 D33 D73 D3 D20 D46 1 -0.13308 0.13201 0.13185 -0.12673 0.12244 RFO step: Lambda0=3.536904693D-10 Lambda=-1.88994826D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173440 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58893 -0.00005 0.00000 0.00000 0.00000 2.58893 R2 2.64089 0.00006 0.00000 0.00009 0.00009 2.64098 R3 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R4 4.27753 -0.00006 0.00000 -0.00406 -0.00406 4.27347 R5 2.02949 0.00001 0.00000 0.00002 0.00002 2.02951 R6 2.86989 -0.00005 0.00000 0.00024 0.00024 2.87013 R7 2.58903 0.00008 0.00000 -0.00003 -0.00003 2.58900 R8 4.26625 0.00009 0.00000 0.00468 0.00468 4.27093 R9 2.02956 0.00001 0.00000 -0.00001 -0.00001 2.02955 R10 2.87035 0.00001 0.00000 0.00000 0.00000 2.87036 R11 2.02796 -0.00001 0.00000 -0.00001 -0.00001 2.02795 R12 2.59495 0.00006 0.00000 0.00002 0.00002 2.59497 R13 2.79934 -0.00002 0.00000 0.00022 0.00022 2.79956 R14 2.00933 0.00001 0.00000 0.00005 0.00005 2.00938 R15 2.00945 -0.00001 0.00000 -0.00005 -0.00005 2.00939 R16 2.79971 0.00000 0.00000 -0.00024 -0.00024 2.79947 R17 2.03913 -0.00005 0.00000 -0.00019 -0.00019 2.03894 R18 2.05008 -0.00005 0.00000 -0.00012 -0.00012 2.04996 R19 2.94510 0.00014 0.00000 0.00043 0.00043 2.94553 R20 2.03896 -0.00003 0.00000 -0.00009 -0.00009 2.03887 R21 2.05006 -0.00003 0.00000 -0.00010 -0.00010 2.04995 R22 2.63721 0.00008 0.00000 -0.00015 -0.00015 2.63705 R23 2.25101 0.00002 0.00000 -0.00001 -0.00001 2.25100 R24 2.63719 -0.00002 0.00000 0.00010 0.00010 2.63729 R25 2.25096 -0.00010 0.00000 -0.00002 -0.00002 2.25094 A1 2.07723 -0.00002 0.00000 -0.00036 -0.00036 2.07687 A2 2.09551 0.00001 0.00000 0.00018 0.00018 2.09569 A3 2.08354 0.00000 0.00000 0.00005 0.00005 2.08359 A4 1.64257 0.00002 0.00000 0.00097 0.00097 1.64354 A5 2.09489 0.00002 0.00000 0.00031 0.00031 2.09521 A6 2.08868 -0.00002 0.00000 -0.00096 -0.00096 2.08772 A7 1.71463 0.00000 0.00000 -0.00057 -0.00057 1.71406 A8 1.71936 0.00001 0.00000 0.00158 0.00158 1.72094 A9 2.02459 -0.00001 0.00000 -0.00017 -0.00017 2.02442 A10 1.64442 -0.00002 0.00000 -0.00031 -0.00031 1.64411 A11 2.09544 0.00003 0.00000 -0.00008 -0.00008 2.09536 A12 2.08729 -0.00006 0.00000 0.00022 0.00022 2.08751 A13 1.71454 -0.00003 0.00000 -0.00026 -0.00026 1.71428 A14 1.72233 0.00006 0.00000 -0.00117 -0.00117 1.72115 A15 2.02350 0.00003 0.00000 0.00057 0.00057 2.02407 A16 2.07618 0.00005 0.00000 0.00049 0.00049 2.07667 A17 2.08368 -0.00002 0.00000 -0.00012 -0.00012 2.08356 A18 2.09600 -0.00002 0.00000 -0.00015 -0.00015 2.09585 A19 1.87307 0.00009 0.00000 0.00121 0.00121 1.87427 A20 1.68171 -0.00006 0.00000 -0.00085 -0.00085 1.68087 A21 1.57940 -0.00006 0.00000 0.00018 0.00018 1.57959 A22 1.88512 -0.00001 0.00000 -0.00003 -0.00003 1.88508 A23 2.20998 -0.00004 0.00000 -0.00042 -0.00042 2.20956 A24 2.08960 0.00006 0.00000 0.00017 0.00017 2.08977 A25 1.87597 -0.00007 0.00000 -0.00117 -0.00117 1.87480 A26 1.58116 -0.00001 0.00000 -0.00163 -0.00163 1.57953 A27 1.68081 0.00008 0.00000 0.00120 0.00120 1.68200 A28 2.20827 0.00008 0.00000 0.00105 0.00105 2.20932 A29 1.88491 -0.00002 0.00000 0.00007 0.00007 1.88497 A30 2.08967 -0.00006 0.00000 -0.00027 -0.00027 2.08940 A31 1.94481 0.00002 0.00000 -0.00026 -0.00026 1.94456 A32 1.84930 0.00000 0.00000 0.00054 0.00054 1.84984 A33 1.96547 -0.00004 0.00000 -0.00031 -0.00031 1.96516 A34 1.85454 -0.00001 0.00000 -0.00007 -0.00007 1.85447 A35 1.94910 -0.00002 0.00000 -0.00024 -0.00024 1.94886 A36 1.89358 0.00006 0.00000 0.00041 0.00041 1.89399 A37 1.96468 0.00005 0.00000 0.00025 0.00025 1.96493 A38 1.94432 -0.00001 0.00000 0.00024 0.00024 1.94456 A39 1.85066 -0.00008 0.00000 -0.00063 -0.00063 1.85003 A40 1.94933 -0.00003 0.00000 -0.00034 -0.00034 1.94899 A41 1.89380 0.00005 0.00000 0.00022 0.00022 1.89403 A42 1.85410 0.00002 0.00000 0.00025 0.00025 1.85435 A43 1.86153 0.00002 0.00000 0.00012 0.00012 1.86165 A44 2.28820 0.00005 0.00000 -0.00005 -0.00006 2.28814 A45 2.13316 -0.00006 0.00000 0.00009 0.00008 2.13325 A46 1.86145 0.00004 0.00000 0.00018 0.00018 1.86163 A47 2.28828 -0.00005 0.00000 -0.00006 -0.00007 2.28821 A48 2.13340 0.00000 0.00000 -0.00022 -0.00023 2.13316 A49 1.92312 -0.00003 0.00000 0.00009 0.00010 1.92322 D1 -1.17728 0.00005 0.00000 -0.00006 -0.00006 -1.17734 D2 -2.95714 0.00003 0.00000 -0.00004 -0.00004 -2.95719 D3 0.60690 0.00007 0.00000 0.00218 0.00217 0.60907 D4 1.71570 0.00002 0.00000 -0.00063 -0.00063 1.71507 D5 -0.06416 0.00000 0.00000 -0.00061 -0.00061 -0.06477 D6 -2.78331 0.00004 0.00000 0.00161 0.00161 -2.78170 D7 0.00158 -0.00003 0.00000 -0.00111 -0.00111 0.00047 D8 2.89451 -0.00001 0.00000 -0.00016 -0.00016 2.89435 D9 -2.89313 -0.00001 0.00000 -0.00056 -0.00056 -2.89369 D10 -0.00020 0.00001 0.00000 0.00038 0.00038 0.00019 D11 1.00863 -0.00001 0.00000 0.00090 0.00091 1.00954 D12 2.94832 -0.00002 0.00000 0.00084 0.00084 2.94916 D13 -1.24060 0.00003 0.00000 0.00097 0.00097 -1.23963 D14 3.12321 0.00001 0.00000 0.00134 0.00134 3.12454 D15 -1.22029 0.00000 0.00000 0.00127 0.00127 -1.21902 D16 0.87397 0.00005 0.00000 0.00140 0.00140 0.87537 D17 -1.10039 0.00000 0.00000 0.00140 0.00140 -1.09899 D18 0.83930 0.00000 0.00000 0.00133 0.00133 0.84064 D19 2.93356 0.00004 0.00000 0.00146 0.00146 2.93503 D20 -0.56968 -0.00006 0.00000 -0.00335 -0.00335 -0.57303 D21 -2.77492 -0.00004 0.00000 -0.00328 -0.00328 -2.77820 D22 1.49848 -0.00001 0.00000 -0.00334 -0.00334 1.49513 D23 1.17066 -0.00003 0.00000 -0.00149 -0.00150 1.16917 D24 -1.03459 -0.00001 0.00000 -0.00142 -0.00142 -1.03601 D25 -3.04437 0.00001 0.00000 -0.00148 -0.00148 -3.04586 D26 2.97791 -0.00002 0.00000 -0.00135 -0.00135 2.97656 D27 0.77267 -0.00001 0.00000 -0.00128 -0.00128 0.77139 D28 -1.23712 0.00002 0.00000 -0.00133 -0.00133 -1.23846 D29 1.17790 0.00002 0.00000 -0.00056 -0.00056 1.17733 D30 -1.71324 0.00000 0.00000 -0.00152 -0.00152 -1.71477 D31 2.95888 -0.00003 0.00000 -0.00107 -0.00107 2.95781 D32 0.06774 -0.00004 0.00000 -0.00203 -0.00203 0.06571 D33 -0.61057 -0.00002 0.00000 0.00094 0.00094 -0.60962 D34 2.78148 -0.00004 0.00000 -0.00001 -0.00001 2.78146 D35 -1.01099 0.00002 0.00000 0.00133 0.00133 -1.00966 D36 1.23788 0.00009 0.00000 0.00148 0.00148 1.23936 D37 -2.95081 0.00003 0.00000 0.00109 0.00108 -2.94973 D38 -3.12650 0.00001 0.00000 0.00153 0.00153 -3.12498 D39 -0.87763 0.00007 0.00000 0.00168 0.00168 -0.87595 D40 1.21686 0.00001 0.00000 0.00128 0.00128 1.21814 D41 1.09752 -0.00004 0.00000 0.00128 0.00128 1.09881 D42 -2.93679 0.00003 0.00000 0.00143 0.00143 -2.93536 D43 -0.84229 -0.00003 0.00000 0.00104 0.00104 -0.84126 D44 2.78134 -0.00002 0.00000 -0.00305 -0.00305 2.77829 D45 -1.49206 -0.00002 0.00000 -0.00296 -0.00296 -1.49501 D46 0.57539 0.00002 0.00000 -0.00228 -0.00228 0.57311 D47 1.03739 -0.00001 0.00000 -0.00203 -0.00203 1.03536 D48 3.04717 -0.00002 0.00000 -0.00194 -0.00194 3.04523 D49 -1.16856 0.00003 0.00000 -0.00126 -0.00126 -1.16982 D50 -0.77105 -0.00002 0.00000 -0.00127 -0.00127 -0.77232 D51 1.23873 -0.00002 0.00000 -0.00117 -0.00117 1.23756 D52 -2.97700 0.00002 0.00000 -0.00050 -0.00050 -2.97750 D53 0.00109 0.00003 0.00000 -0.00104 -0.00104 0.00005 D54 -1.81911 0.00007 0.00000 0.00160 0.00160 -1.81751 D55 1.79715 0.00009 0.00000 -0.00015 -0.00015 1.79701 D56 -1.79490 0.00006 0.00000 -0.00057 -0.00057 -1.79546 D57 2.66809 0.00010 0.00000 0.00208 0.00208 2.67017 D58 0.00117 0.00012 0.00000 0.00033 0.00033 0.00150 D59 1.81735 0.00001 0.00000 0.00001 0.00001 1.81736 D60 -0.00285 0.00004 0.00000 0.00265 0.00265 -0.00019 D61 -2.66977 0.00006 0.00000 0.00091 0.00091 -2.66887 D62 -1.85694 -0.00020 0.00000 -0.00308 -0.00308 -1.86003 D63 1.25858 0.00009 0.00000 0.00446 0.00446 1.26305 D64 0.07267 -0.00013 0.00000 -0.00212 -0.00212 0.07055 D65 -3.09499 0.00016 0.00000 0.00543 0.00543 -3.08956 D66 2.78181 -0.00011 0.00000 -0.00283 -0.00283 2.77898 D67 -0.38585 0.00019 0.00000 0.00472 0.00472 -0.38113 D68 1.85775 -0.00012 0.00000 0.00080 0.00080 1.85855 D69 -1.27252 0.00023 0.00000 0.01013 0.01013 -1.26239 D70 -0.07459 -0.00007 0.00000 0.00158 0.00158 -0.07301 D71 3.07832 0.00028 0.00000 0.01091 0.01091 3.08923 D72 -2.77949 -0.00009 0.00000 -0.00044 -0.00044 -2.77992 D73 0.37343 0.00025 0.00000 0.00889 0.00889 0.38232 D74 -0.00309 -0.00002 0.00000 0.00316 0.00316 0.00007 D75 2.19946 -0.00002 0.00000 0.00340 0.00340 2.20286 D76 -2.04576 0.00002 0.00000 0.00365 0.00365 -2.04212 D77 -2.20674 0.00001 0.00000 0.00394 0.00394 -2.20280 D78 -0.00419 0.00000 0.00000 0.00418 0.00418 0.00000 D79 2.03378 0.00004 0.00000 0.00443 0.00443 2.03820 D80 2.03822 -0.00001 0.00000 0.00391 0.00391 2.04213 D81 -2.04242 -0.00001 0.00000 0.00415 0.00415 -2.03827 D82 -0.00446 0.00003 0.00000 0.00440 0.00440 -0.00006 D83 -0.12222 0.00009 0.00000 0.00318 0.00318 -0.11904 D84 3.04259 -0.00017 0.00000 -0.00354 -0.00354 3.03905 D85 0.12291 -0.00002 0.00000 -0.00298 -0.00298 0.11993 D86 -3.02877 -0.00033 0.00000 -0.01128 -0.01128 -3.04005 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.010482 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-9.457852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291981 0.709415 -0.660595 2 6 0 1.367429 1.367105 0.107231 3 6 0 1.378113 -1.358398 0.097535 4 6 0 2.297710 -0.688112 -0.665399 5 6 0 -0.393707 0.687521 -1.138002 6 6 0 -0.387619 -0.685659 -1.142455 7 1 0 -0.078366 -1.315456 -1.941442 8 1 0 1.252707 -2.418635 -0.019192 9 1 0 1.233153 2.426952 -0.002803 10 6 0 0.949580 -0.781243 1.435589 11 1 0 0.000296 -1.184347 1.752641 12 1 0 1.682093 -1.125507 2.157863 13 6 0 0.943517 0.777441 1.441162 14 1 0 -0.008787 1.170983 1.761031 15 1 0 1.673297 1.122255 2.165930 16 1 0 2.851176 -1.209716 -1.422527 17 1 0 2.840982 1.240764 -1.414199 18 6 0 -1.443464 1.137790 -0.194599 19 6 0 -1.434724 -1.151163 -0.203590 20 1 0 -0.089977 1.325407 -1.932668 21 8 0 -1.964968 -0.010977 0.401806 22 8 0 -1.827255 2.229757 0.086848 23 8 0 -1.809556 -2.248169 0.070093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370003 0.000000 3 C 2.384485 2.725541 0.000000 4 C 1.397547 2.384595 1.370040 0.000000 5 C 2.727878 2.261424 2.975178 3.059321 0.000000 6 C 3.059195 2.975861 2.260081 2.727377 1.373201 7 H 3.370343 3.671990 2.506113 2.769040 2.181026 8 H 3.358003 3.789587 1.073990 2.122340 3.689258 9 H 2.122202 1.073971 3.789454 3.357966 2.638365 10 C 2.901394 2.560181 1.518927 2.498055 3.253468 11 H 3.829081 3.329614 2.160567 3.372133 3.466257 12 H 3.417983 3.243026 2.095613 2.922517 4.296364 13 C 2.498072 1.518807 2.560472 2.901600 2.906602 14 H 3.372069 2.160437 3.329937 3.829324 2.964168 15 H 2.922747 2.095649 3.243305 3.418148 3.921411 16 H 2.139230 3.343900 2.121935 1.073144 3.769579 17 H 1.073151 2.121808 3.343795 2.139254 3.293262 18 C 3.788695 2.836337 3.778571 4.189506 1.481466 19 C 4.190338 3.780257 2.836490 3.789294 2.310325 20 H 2.769718 2.507381 3.671488 3.370650 1.063318 21 O 4.446265 3.618114 3.617225 4.446106 2.308196 22 O 4.454011 3.309168 4.811378 5.108344 2.435941 23 O 5.109189 4.812984 3.309635 4.454702 3.475974 6 7 8 9 10 6 C 0.000000 7 H 1.063326 0.000000 8 H 2.637347 2.585306 0.000000 9 H 3.689723 4.414071 4.845654 0.000000 10 C 2.905778 3.570209 2.211182 3.527308 0.000000 11 H 2.963233 3.697245 2.496276 4.200357 1.078960 12 H 3.920367 4.465377 2.568291 4.182104 1.084792 13 C 3.253868 4.106881 3.527482 2.211292 1.558705 14 H 3.467112 4.460440 4.200704 2.496194 2.198992 15 H 4.296666 5.087363 4.182051 2.568923 2.163439 16 H 3.292851 2.977024 2.446618 4.225987 3.459550 17 H 3.769458 3.915972 4.226093 2.446261 3.973312 18 C 2.310456 3.306565 4.466349 2.977080 3.473738 19 C 1.481415 2.210618 2.977041 4.467750 2.916959 20 H 2.181149 2.640903 4.413847 2.586205 4.106557 21 O 2.308239 3.278985 4.040729 4.041681 3.186942 22 O 3.476117 4.443097 5.577182 3.068065 4.312312 23 O 2.435902 2.813049 3.068304 5.578544 3.410174 11 12 13 14 15 11 H 0.000000 12 H 1.730928 0.000000 13 C 2.198931 2.163416 0.000000 14 H 2.355362 2.879309 1.078923 0.000000 15 H 2.879263 2.247794 1.084788 1.730817 0.000000 16 H 4.267300 3.767364 3.973496 4.897158 4.438750 17 H 4.896890 4.438681 3.459498 4.267100 3.767606 18 C 3.356859 4.519480 2.916032 2.425673 3.909800 19 C 2.426359 3.910456 3.475737 3.359373 4.521377 20 H 4.459654 5.087205 3.570869 3.697818 4.466421 21 O 2.657783 4.198448 3.187655 2.659166 4.199205 22 O 4.215556 5.278487 3.408895 2.689000 4.219361 23 O 2.690399 4.220281 4.314343 4.218132 5.280394 16 17 18 19 20 16 H 0.000000 17 H 2.450515 0.000000 18 C 5.046041 4.455839 0.000000 19 C 4.456251 5.046637 2.288987 0.000000 20 H 3.916308 2.977665 2.210885 3.306275 0.000000 21 O 5.287760 5.287899 1.395468 1.395596 3.278915 22 O 5.999659 5.002368 1.191176 3.416000 2.813260 23 O 5.002872 6.000273 3.415963 1.191144 4.442798 21 22 23 21 O 0.000000 22 O 2.266948 0.000000 23 O 2.266984 4.477992 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298342 -0.696853 -0.655185 2 6 0 -1.374157 -1.362062 0.106582 3 6 0 -1.371581 1.363477 0.107653 4 6 0 -2.297271 0.700694 -0.654466 5 6 0 0.385625 -0.686134 -1.142549 6 6 0 0.386220 0.687066 -1.141575 7 1 0 0.077070 1.321514 -1.936914 8 1 0 -1.241439 2.423545 -0.005368 9 1 0 -1.245464 -2.422107 -0.008125 10 6 0 -0.940889 0.778958 1.441812 11 1 0 0.011524 1.176184 1.756893 12 1 0 -1.669020 1.123923 2.168171 13 6 0 -0.942410 -0.779746 1.441227 14 1 0 0.009147 -1.179177 1.755979 15 1 0 -1.671160 -1.123870 2.167358 16 1 0 -2.851000 1.227973 -1.407459 17 1 0 -2.852730 -1.222541 -1.408815 18 6 0 1.436678 -1.145230 -0.204861 19 6 0 1.439071 1.143756 -0.204810 20 1 0 0.075830 -1.319388 -1.938578 21 8 0 1.965997 -0.001381 0.394105 22 8 0 1.816183 -2.240155 0.070847 23 8 0 1.820267 2.237835 0.071784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022988 0.9007172 0.6865228 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2730385479 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(RHF) = -605.603590578 A.U. after 11 cycles Convg = 0.6832D-08 -V/T = 2.0019 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 0.000006042 0.000023088 0.000001488 2 6 -0.000035164 0.000028644 -0.000031182 3 6 -0.000012135 -0.000026526 0.000085312 4 6 -0.000014334 -0.000011160 -0.000005249 5 6 0.000057206 -0.000014678 0.000106870 6 6 -0.000055330 0.000052935 -0.000121298 7 1 -0.000011666 0.000013533 -0.000011075 8 1 -0.000017549 0.000007319 -0.000021262 9 1 -0.000014779 0.000006345 0.000010227 10 6 0.000028008 -0.000052847 0.000009856 11 1 -0.000013419 -0.000014241 -0.000015255 12 1 -0.000002582 -0.000011699 -0.000021770 13 6 0.000052616 0.000009802 -0.000010073 14 1 -0.000041135 0.000019894 -0.000008179 15 1 0.000014797 0.000014395 -0.000029019 16 1 0.000008922 -0.000004374 0.000007619 17 1 0.000013397 -0.000006747 0.000006443 18 6 -0.000108838 0.000008111 -0.000216050 19 6 0.000137353 0.000020558 0.000177697 20 1 0.000023750 0.000003186 0.000022314 21 8 -0.000082722 -0.000045640 -0.000024739 22 8 0.000079236 -0.000013856 0.000089366 23 8 -0.000011673 -0.000006040 -0.000002041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216050 RMS 0.000053244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070848 RMS 0.000019622 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03863 0.00226 0.00467 0.01313 0.01894 Eigenvalues --- 0.02081 0.02226 0.02327 0.02582 0.02896 Eigenvalues --- 0.03355 0.03559 0.03656 0.03888 0.04501 Eigenvalues --- 0.04843 0.04921 0.05299 0.05375 0.05660 Eigenvalues --- 0.07048 0.07242 0.07486 0.07605 0.08050 Eigenvalues --- 0.08705 0.08761 0.09764 0.10250 0.10805 Eigenvalues --- 0.11674 0.12830 0.14251 0.14606 0.15492 Eigenvalues --- 0.15591 0.20174 0.22458 0.24851 0.24994 Eigenvalues --- 0.25010 0.28333 0.30679 0.32224 0.33349 Eigenvalues --- 0.35399 0.35413 0.36115 0.36138 0.36714 Eigenvalues --- 0.36717 0.36813 0.36817 0.36823 0.38266 Eigenvalues --- 0.38279 0.41180 0.45084 0.47187 0.48155 Eigenvalues --- 0.52420 1.09699 1.09713 Eigenvectors required to have negative eigenvalues: R8 R4 D61 D57 D73 1 -0.55531 -0.55321 0.15561 -0.15448 0.13367 D33 D67 D3 D20 D46 1 -0.13360 -0.13329 0.13141 -0.12581 0.12335 RFO step: Lambda0=1.212684467D-11 Lambda=-1.65284755D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135192 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58893 0.00001 0.00000 0.00019 0.00019 2.58912 R2 2.64098 0.00003 0.00000 0.00007 0.00007 2.64105 R3 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02795 R4 4.27347 -0.00002 0.00000 -0.00368 -0.00368 4.26979 R5 2.02951 0.00001 0.00000 0.00003 0.00003 2.02954 R6 2.87013 -0.00003 0.00000 0.00001 0.00001 2.87014 R7 2.58900 0.00001 0.00000 -0.00013 -0.00013 2.58887 R8 4.27093 0.00000 0.00000 0.00367 0.00367 4.27460 R9 2.02955 0.00000 0.00000 -0.00004 -0.00004 2.02951 R10 2.87036 -0.00005 0.00000 -0.00035 -0.00035 2.87001 R11 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R12 2.59497 -0.00003 0.00000 -0.00010 -0.00010 2.59487 R13 2.79956 -0.00002 0.00000 0.00019 0.00019 2.79976 R14 2.00938 -0.00001 0.00000 0.00000 0.00000 2.00939 R15 2.00939 0.00000 0.00000 -0.00006 -0.00006 2.00934 R16 2.79947 0.00003 0.00000 -0.00012 -0.00012 2.79934 R17 2.03894 0.00001 0.00000 0.00001 0.00001 2.03895 R18 2.04996 -0.00001 0.00000 -0.00003 -0.00003 2.04993 R19 2.94553 0.00006 0.00000 0.00031 0.00031 2.94584 R20 2.03887 0.00004 0.00000 0.00020 0.00020 2.03907 R21 2.04995 0.00000 0.00000 -0.00001 -0.00001 2.04994 R22 2.63705 0.00004 0.00000 -0.00016 -0.00016 2.63689 R23 2.25100 -0.00002 0.00000 -0.00004 -0.00004 2.25096 R24 2.63729 -0.00003 0.00000 0.00006 0.00006 2.63735 R25 2.25094 0.00001 0.00000 0.00004 0.00004 2.25098 A1 2.07687 -0.00001 0.00000 -0.00005 -0.00005 2.07683 A2 2.09569 0.00001 0.00000 0.00011 0.00011 2.09580 A3 2.08359 0.00000 0.00000 0.00000 0.00000 2.08358 A4 1.64354 0.00001 0.00000 0.00041 0.00041 1.64395 A5 2.09521 0.00002 0.00000 0.00034 0.00034 2.09555 A6 2.08772 -0.00002 0.00000 -0.00075 -0.00075 2.08697 A7 1.71406 0.00000 0.00000 -0.00040 -0.00040 1.71366 A8 1.72094 -0.00001 0.00000 0.00118 0.00118 1.72212 A9 2.02442 0.00000 0.00000 -0.00008 -0.00008 2.02434 A10 1.64411 -0.00001 0.00000 -0.00016 -0.00015 1.64395 A11 2.09536 0.00000 0.00000 0.00004 0.00004 2.09540 A12 2.08751 0.00000 0.00000 0.00038 0.00038 2.08789 A13 1.71428 0.00000 0.00000 0.00006 0.00006 1.71434 A14 1.72115 0.00000 0.00000 -0.00149 -0.00149 1.71966 A15 2.02407 0.00000 0.00000 0.00023 0.00023 2.02429 A16 2.07667 0.00001 0.00000 0.00022 0.00022 2.07689 A17 2.08356 -0.00001 0.00000 0.00001 0.00001 2.08356 A18 2.09585 -0.00001 0.00000 -0.00013 -0.00013 2.09572 A19 1.87427 0.00001 0.00000 0.00078 0.00078 1.87505 A20 1.68087 0.00002 0.00000 0.00021 0.00021 1.68107 A21 1.57959 -0.00002 0.00000 0.00036 0.00036 1.57995 A22 1.88508 -0.00001 0.00000 -0.00012 -0.00012 1.88496 A23 2.20956 0.00001 0.00000 -0.00018 -0.00018 2.20937 A24 2.08977 0.00000 0.00000 -0.00035 -0.00035 2.08942 A25 1.87480 0.00001 0.00000 -0.00063 -0.00063 1.87417 A26 1.57953 0.00000 0.00000 -0.00092 -0.00092 1.57861 A27 1.68200 -0.00005 0.00000 -0.00012 -0.00012 1.68189 A28 2.20932 -0.00001 0.00000 0.00016 0.00016 2.20948 A29 1.88497 0.00001 0.00000 0.00014 0.00014 1.88511 A30 2.08940 0.00001 0.00000 0.00054 0.00054 2.08994 A31 1.94456 0.00000 0.00000 -0.00046 -0.00046 1.94410 A32 1.84984 -0.00001 0.00000 0.00020 0.00020 1.85004 A33 1.96516 -0.00002 0.00000 -0.00019 -0.00019 1.96496 A34 1.85447 0.00000 0.00000 -0.00014 -0.00014 1.85434 A35 1.94886 0.00001 0.00000 0.00033 0.00033 1.94920 A36 1.89399 0.00002 0.00000 0.00027 0.00027 1.89426 A37 1.96493 0.00002 0.00000 0.00031 0.00031 1.96524 A38 1.94456 -0.00002 0.00000 -0.00004 -0.00004 1.94453 A39 1.85003 -0.00003 0.00000 -0.00079 -0.00079 1.84924 A40 1.94899 -0.00001 0.00000 0.00006 0.00006 1.94905 A41 1.89403 0.00001 0.00000 0.00005 0.00005 1.89408 A42 1.85435 0.00001 0.00000 0.00038 0.00038 1.85473 A43 1.86165 0.00002 0.00000 0.00012 0.00012 1.86176 A44 2.28814 0.00000 0.00000 -0.00021 -0.00022 2.28793 A45 2.13325 -0.00002 0.00000 0.00006 0.00006 2.13331 A46 1.86163 0.00001 0.00000 0.00014 0.00014 1.86177 A47 2.28821 0.00000 0.00000 0.00010 0.00010 2.28831 A48 2.13316 -0.00001 0.00000 -0.00022 -0.00022 2.13294 A49 1.92322 -0.00002 0.00000 0.00004 0.00003 1.92325 D1 -1.17734 0.00001 0.00000 -0.00072 -0.00072 -1.17806 D2 -2.95719 0.00000 0.00000 -0.00057 -0.00057 -2.95776 D3 0.60907 0.00000 0.00000 0.00076 0.00076 0.60983 D4 1.71507 0.00001 0.00000 -0.00044 -0.00044 1.71464 D5 -0.06477 0.00000 0.00000 -0.00029 -0.00029 -0.06506 D6 -2.78170 0.00000 0.00000 0.00104 0.00104 -2.78066 D7 0.00047 -0.00001 0.00000 -0.00021 -0.00021 0.00026 D8 2.89435 -0.00001 0.00000 0.00018 0.00018 2.89453 D9 -2.89369 -0.00001 0.00000 -0.00051 -0.00051 -2.89420 D10 0.00019 -0.00001 0.00000 -0.00012 -0.00012 0.00007 D11 1.00954 -0.00001 0.00000 0.00125 0.00125 1.01079 D12 2.94916 -0.00001 0.00000 0.00139 0.00139 2.95055 D13 -1.23963 -0.00002 0.00000 0.00109 0.00109 -1.23854 D14 3.12454 0.00001 0.00000 0.00162 0.00162 3.12616 D15 -1.21902 0.00001 0.00000 0.00176 0.00176 -1.21726 D16 0.87537 0.00000 0.00000 0.00147 0.00147 0.87684 D17 -1.09899 0.00000 0.00000 0.00173 0.00173 -1.09726 D18 0.84064 0.00000 0.00000 0.00186 0.00186 0.84250 D19 2.93503 0.00000 0.00000 0.00157 0.00157 2.93660 D20 -0.57303 -0.00001 0.00000 -0.00212 -0.00212 -0.57515 D21 -2.77820 -0.00001 0.00000 -0.00241 -0.00241 -2.78061 D22 1.49513 0.00000 0.00000 -0.00239 -0.00239 1.49275 D23 1.16917 -0.00001 0.00000 -0.00111 -0.00111 1.16805 D24 -1.03601 0.00000 0.00000 -0.00140 -0.00140 -1.03741 D25 -3.04586 0.00001 0.00000 -0.00138 -0.00138 -3.04724 D26 2.97656 -0.00001 0.00000 -0.00095 -0.00095 2.97561 D27 0.77139 -0.00001 0.00000 -0.00124 -0.00124 0.77015 D28 -1.23846 0.00000 0.00000 -0.00122 -0.00122 -1.23968 D29 1.17733 -0.00001 0.00000 -0.00111 -0.00111 1.17623 D30 -1.71477 -0.00001 0.00000 -0.00152 -0.00152 -1.71629 D31 2.95781 -0.00002 0.00000 -0.00112 -0.00112 2.95669 D32 0.06571 -0.00002 0.00000 -0.00154 -0.00154 0.06418 D33 -0.60962 -0.00001 0.00000 0.00065 0.00065 -0.60897 D34 2.78146 -0.00001 0.00000 0.00023 0.00023 2.78170 D35 -1.00966 0.00000 0.00000 0.00158 0.00158 -1.00808 D36 1.23936 0.00000 0.00000 0.00122 0.00122 1.24058 D37 -2.94973 0.00000 0.00000 0.00163 0.00163 -2.94809 D38 -3.12498 0.00000 0.00000 0.00157 0.00157 -3.12341 D39 -0.87595 0.00000 0.00000 0.00120 0.00120 -0.87475 D40 1.21814 0.00001 0.00000 0.00162 0.00162 1.21976 D41 1.09881 0.00000 0.00000 0.00168 0.00168 1.10049 D42 -2.93536 -0.00001 0.00000 0.00131 0.00131 -2.93404 D43 -0.84126 0.00000 0.00000 0.00173 0.00173 -0.83953 D44 2.77829 0.00000 0.00000 -0.00212 -0.00212 2.77617 D45 -1.49501 -0.00001 0.00000 -0.00239 -0.00239 -1.49741 D46 0.57311 0.00000 0.00000 -0.00205 -0.00205 0.57106 D47 1.03536 0.00001 0.00000 -0.00114 -0.00114 1.03422 D48 3.04523 0.00000 0.00000 -0.00141 -0.00141 3.04382 D49 -1.16982 0.00001 0.00000 -0.00106 -0.00106 -1.17089 D50 -0.77232 0.00001 0.00000 -0.00047 -0.00047 -0.77278 D51 1.23756 0.00000 0.00000 -0.00074 -0.00074 1.23682 D52 -2.97750 0.00001 0.00000 -0.00039 -0.00039 -2.97789 D53 0.00005 0.00002 0.00000 -0.00149 -0.00149 -0.00144 D54 -1.81751 0.00000 0.00000 0.00020 0.00020 -1.81731 D55 1.79701 -0.00004 0.00000 -0.00182 -0.00182 1.79518 D56 -1.79546 -0.00001 0.00000 -0.00199 -0.00199 -1.79745 D57 2.67017 -0.00002 0.00000 -0.00030 -0.00030 2.66987 D58 0.00150 -0.00006 0.00000 -0.00232 -0.00232 -0.00083 D59 1.81736 0.00000 0.00000 -0.00044 -0.00044 1.81692 D60 -0.00019 -0.00001 0.00000 0.00125 0.00125 0.00105 D61 -2.66887 -0.00005 0.00000 -0.00077 -0.00077 -2.66964 D62 -1.86003 0.00002 0.00000 -0.00032 -0.00032 -1.86035 D63 1.26305 -0.00005 0.00000 -0.00248 -0.00248 1.26056 D64 0.07055 0.00003 0.00000 0.00057 0.00057 0.07112 D65 -3.08956 -0.00004 0.00000 -0.00159 -0.00159 -3.09116 D66 2.77898 0.00003 0.00000 -0.00081 -0.00081 2.77818 D67 -0.38113 -0.00004 0.00000 -0.00297 -0.00297 -0.38410 D68 1.85855 0.00005 0.00000 0.00257 0.00257 1.86112 D69 -1.26239 0.00000 0.00000 0.00156 0.00156 -1.26084 D70 -0.07301 0.00006 0.00000 0.00327 0.00327 -0.06974 D71 3.08923 0.00001 0.00000 0.00225 0.00225 3.09148 D72 -2.77992 0.00003 0.00000 0.00152 0.00152 -2.77840 D73 0.38232 -0.00002 0.00000 0.00051 0.00051 0.38282 D74 0.00007 0.00000 0.00000 0.00264 0.00264 0.00271 D75 2.20286 -0.00001 0.00000 0.00288 0.00288 2.20574 D76 -2.04212 0.00001 0.00000 0.00340 0.00340 -2.03871 D77 -2.20280 0.00001 0.00000 0.00314 0.00314 -2.19966 D78 0.00000 0.00000 0.00000 0.00338 0.00338 0.00338 D79 2.03820 0.00002 0.00000 0.00390 0.00390 2.04211 D80 2.04213 -0.00001 0.00000 0.00295 0.00295 2.04507 D81 -2.03827 -0.00002 0.00000 0.00319 0.00319 -2.03508 D82 -0.00006 0.00000 0.00000 0.00371 0.00371 0.00365 D83 -0.11904 0.00001 0.00000 0.00156 0.00156 -0.11748 D84 3.03905 0.00007 0.00000 0.00349 0.00349 3.04254 D85 0.11993 -0.00004 0.00000 -0.00294 -0.00294 0.11699 D86 -3.04005 0.00000 0.00000 -0.00203 -0.00203 -3.04208 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006552 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-8.266386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291285 0.709951 -0.660643 2 6 0 1.365739 1.366834 0.106858 3 6 0 1.379659 -1.358916 0.097705 4 6 0 2.298461 -0.687607 -0.665163 5 6 0 -0.393211 0.687516 -1.138070 6 6 0 -0.388347 -0.685615 -1.142282 7 1 0 -0.079006 -1.315949 -1.940771 8 1 0 1.254785 -2.419124 -0.019660 9 1 0 1.230467 2.426611 -0.002768 10 6 0 0.949392 -0.782284 1.435220 11 1 0 -0.000408 -1.185658 1.750388 12 1 0 1.680580 -1.127040 2.158581 13 6 0 0.943515 0.776566 1.441061 14 1 0 -0.008328 1.170257 1.762464 15 1 0 1.674795 1.121228 2.164379 16 1 0 2.852823 -1.208800 -1.421928 17 1 0 2.840177 1.241711 -1.414031 18 6 0 -1.443783 1.138751 -0.195878 19 6 0 -1.434693 -1.150190 -0.202214 20 1 0 -0.089168 1.324834 -1.933076 21 8 0 -1.966461 -0.009325 0.400627 22 8 0 -1.825876 2.231206 0.085897 23 8 0 -1.808786 -2.246949 0.073560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370105 0.000000 3 C 2.384610 2.725801 0.000000 4 C 1.397584 2.384683 1.369971 0.000000 5 C 2.726712 2.259474 2.976254 3.059363 0.000000 6 C 3.059413 2.974847 2.262023 2.728843 1.373146 7 H 3.370650 3.671157 2.506977 2.770260 2.181037 8 H 3.358021 3.789695 1.073968 2.122283 3.690249 9 H 2.122512 1.073986 3.789798 3.358234 2.636227 10 C 2.901738 2.560585 1.518743 2.498111 3.253416 11 H 3.828611 3.329079 2.160085 3.371609 3.465006 12 H 3.419872 3.244703 2.095598 2.923767 4.296641 13 C 2.497615 1.518810 2.560295 2.901010 2.906317 14 H 3.372173 2.160494 3.330863 3.829662 2.965514 15 H 2.920610 2.095049 3.241815 3.415722 3.920577 16 H 2.139272 3.344024 2.121799 1.073150 3.770056 17 H 1.073147 2.121963 3.343908 2.139282 3.292124 18 C 3.788219 2.834975 3.781052 4.190489 1.481567 19 C 4.189653 3.778009 2.837974 3.790085 2.310340 20 H 2.768343 2.505963 3.672062 3.370207 1.063321 21 O 4.446578 3.617136 3.620729 4.448094 2.308310 22 O 4.452252 3.306657 4.812959 5.108201 2.435899 23 O 5.108120 4.810212 3.309889 4.454968 3.476059 6 7 8 9 10 6 C 0.000000 7 H 1.063296 0.000000 8 H 2.639169 2.585858 0.000000 9 H 3.688496 4.413313 4.845825 0.000000 10 C 2.905581 3.569273 2.211150 3.527580 0.000000 11 H 2.961094 3.694294 2.496000 4.199655 1.078963 12 H 3.920588 4.465033 2.568174 4.183595 1.084778 13 C 3.253534 4.106209 3.527467 2.211251 1.558872 14 H 3.467885 4.460960 4.201794 2.495813 2.199257 15 H 4.295956 5.086050 4.180972 2.568653 2.163618 16 H 3.295013 2.979313 2.446419 4.226377 3.459517 17 H 3.769854 3.916722 4.226044 2.446798 3.973645 18 C 2.310397 3.306481 4.468981 2.974472 3.475361 19 C 1.481349 2.210869 2.979397 4.465015 2.915545 20 H 2.181002 2.640814 4.414135 2.584848 4.106576 21 O 2.308328 3.279008 4.044774 4.039413 3.189051 22 O 3.476026 4.443112 5.579173 3.063866 4.313224 23 O 2.435915 2.813614 3.069821 5.575397 3.406891 11 12 13 14 15 11 H 0.000000 12 H 1.730831 0.000000 13 C 2.199318 2.163750 0.000000 14 H 2.355960 2.878696 1.079027 0.000000 15 H 2.880871 2.248283 1.084782 1.731139 0.000000 16 H 4.266738 3.768406 3.972887 4.897596 4.436032 17 H 4.896386 4.440631 3.459080 4.267225 3.765322 18 C 3.357701 4.520942 2.917179 2.428297 3.911092 19 C 2.423033 3.908812 3.473991 3.358415 4.519847 20 H 4.458516 5.087765 3.570971 3.699655 4.465665 21 O 2.659131 4.200071 3.188744 2.660883 4.200918 22 O 4.216376 5.279115 3.409101 2.690719 4.219814 23 O 2.684832 4.216300 4.311248 4.215607 5.277450 16 17 18 19 20 16 H 0.000000 17 H 2.450556 0.000000 18 C 5.047278 4.454976 0.000000 19 C 4.458018 5.046207 2.288967 0.000000 20 H 3.916106 2.976135 2.210762 3.306367 0.000000 21 O 5.290175 5.287896 1.395381 1.395625 3.278777 22 O 5.999783 5.000093 1.191155 3.416119 2.813169 23 O 5.004482 5.999711 3.415961 1.191167 4.443119 21 22 23 21 O 0.000000 22 O 2.266891 0.000000 23 O 2.266892 4.478204 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296671 -0.701574 -0.653895 2 6 0 -1.370342 -1.363412 0.108387 3 6 0 -1.375199 1.362383 0.105931 4 6 0 -2.299199 0.696008 -0.654980 5 6 0 0.386006 -0.686904 -1.141734 6 6 0 0.385710 0.686241 -1.142580 7 1 0 0.075369 1.319556 -1.938317 8 1 0 -1.247243 2.422454 -0.009335 9 1 0 -1.239037 -2.423362 -0.004349 10 6 0 -0.941655 0.781046 1.440348 11 1 0 0.010706 1.180483 1.752792 12 1 0 -1.668867 1.126460 2.167395 13 6 0 -0.940960 -0.777824 1.442367 14 1 0 0.010808 -1.175468 1.759094 15 1 0 -1.670565 -1.121821 2.167690 16 1 0 -2.854760 1.220896 -1.408304 17 1 0 -2.850264 -1.229656 -1.406430 18 6 0 1.438725 -1.143941 -0.204750 19 6 0 1.437252 1.145025 -0.205472 20 1 0 0.076745 -1.321257 -1.937099 21 8 0 1.967551 0.000923 0.392508 22 8 0 1.818263 -2.238349 0.072869 23 8 0 1.816075 2.239854 0.071513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023335 0.9008200 0.6865168 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2793955842 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(RHF) = -605.603590700 A.U. after 10 cycles Convg = 0.9400D-08 -V/T = 2.0019 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 0.000014139 0.000051812 0.000023161 2 6 0.000035278 -0.000059255 -0.000057929 3 6 -0.000063441 0.000042005 -0.000006007 4 6 0.000001394 -0.000005823 -0.000010093 5 6 -0.000073692 -0.000033048 -0.000023747 6 6 0.000049722 0.000014188 -0.000010972 7 1 -0.000003023 -0.000016584 0.000005147 8 1 -0.000006496 -0.000005893 -0.000001138 9 1 0.000007012 -0.000007439 -0.000002808 10 6 -0.000005219 -0.000003106 0.000016591 11 1 0.000020374 0.000014145 0.000044007 12 1 0.000017208 0.000028328 -0.000001143 13 6 0.000000267 0.000008086 0.000029259 14 1 0.000003423 -0.000024771 -0.000017480 15 1 -0.000035061 -0.000013179 0.000034786 16 1 -0.000001849 0.000011488 -0.000006404 17 1 -0.000001825 -0.000007474 -0.000011890 18 6 0.000106224 0.000020250 0.000071103 19 6 -0.000072222 -0.000006058 -0.000079002 20 1 0.000007760 -0.000001286 0.000001000 21 8 0.000011095 -0.000017322 -0.000003360 22 8 -0.000033455 0.000016781 -0.000006840 23 8 0.000022387 -0.000005845 0.000013757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106224 RMS 0.000031299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047139 RMS 0.000014619 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00267 0.00443 0.01289 0.01918 Eigenvalues --- 0.02094 0.02221 0.02325 0.02581 0.02882 Eigenvalues --- 0.03354 0.03547 0.03661 0.03876 0.04471 Eigenvalues --- 0.04818 0.04930 0.05292 0.05367 0.05745 Eigenvalues --- 0.07029 0.07240 0.07482 0.07603 0.08052 Eigenvalues --- 0.08726 0.08800 0.09732 0.10276 0.10785 Eigenvalues --- 0.11698 0.12832 0.14278 0.14606 0.15497 Eigenvalues --- 0.15593 0.20161 0.22465 0.24850 0.24990 Eigenvalues --- 0.25009 0.28336 0.30771 0.32223 0.33349 Eigenvalues --- 0.35399 0.35414 0.36114 0.36141 0.36715 Eigenvalues --- 0.36717 0.36815 0.36817 0.36854 0.38266 Eigenvalues --- 0.38279 0.41180 0.45078 0.47182 0.48156 Eigenvalues --- 0.52464 1.09700 1.09711 Eigenvectors required to have negative eigenvalues: R8 R4 D61 D57 D73 1 0.55520 0.55216 -0.15678 0.15628 -0.13433 D67 D33 D3 D20 D46 1 0.13414 0.13339 -0.13013 0.12455 -0.12316 RFO step: Lambda0=3.791386649D-11 Lambda=-8.99076618D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116344 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58912 -0.00004 0.00000 -0.00014 -0.00014 2.58898 R2 2.64105 -0.00001 0.00000 0.00004 0.00004 2.64109 R3 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R4 4.26979 0.00000 0.00000 0.00245 0.00245 4.27224 R5 2.02954 -0.00001 0.00000 -0.00001 -0.00001 2.02953 R6 2.87014 0.00005 0.00000 -0.00005 -0.00005 2.87008 R7 2.58887 0.00002 0.00000 0.00010 0.00010 2.58897 R8 4.27460 0.00000 0.00000 -0.00251 -0.00251 4.27210 R9 2.02951 0.00001 0.00000 0.00003 0.00003 2.02954 R10 2.87001 0.00004 0.00000 0.00019 0.00019 2.87020 R11 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02795 R12 2.59487 -0.00001 0.00000 -0.00001 -0.00001 2.59486 R13 2.79976 0.00000 0.00000 -0.00017 -0.00017 2.79959 R14 2.00939 0.00000 0.00000 -0.00001 -0.00001 2.00937 R15 2.00934 0.00001 0.00000 0.00004 0.00004 2.00937 R16 2.79934 -0.00001 0.00000 0.00014 0.00014 2.79948 R17 2.03895 -0.00001 0.00000 0.00002 0.00002 2.03896 R18 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R19 2.94584 -0.00004 0.00000 -0.00009 -0.00009 2.94575 R20 2.03907 -0.00002 0.00000 -0.00006 -0.00006 2.03901 R21 2.04994 0.00000 0.00000 -0.00002 -0.00002 2.04992 R22 2.63689 0.00001 0.00000 0.00020 0.00020 2.63708 R23 2.25096 0.00002 0.00000 0.00002 0.00002 2.25098 R24 2.63735 0.00000 0.00000 -0.00009 -0.00009 2.63726 R25 2.25098 0.00000 0.00000 -0.00002 -0.00002 2.25095 A1 2.07683 -0.00002 0.00000 -0.00002 -0.00002 2.07681 A2 2.09580 0.00002 0.00000 0.00003 0.00003 2.09583 A3 2.08358 0.00000 0.00000 -0.00007 -0.00007 2.08352 A4 1.64395 0.00000 0.00000 -0.00010 -0.00010 1.64385 A5 2.09555 -0.00001 0.00000 -0.00016 -0.00016 2.09540 A6 2.08697 0.00002 0.00000 0.00042 0.00042 2.08739 A7 1.71366 0.00000 0.00000 0.00019 0.00019 1.71385 A8 1.72212 0.00001 0.00000 -0.00082 -0.00082 1.72130 A9 2.02434 -0.00001 0.00000 0.00004 0.00004 2.02438 A10 1.64395 -0.00001 0.00000 0.00000 0.00000 1.64396 A11 2.09540 0.00000 0.00000 0.00002 0.00002 2.09541 A12 2.08789 0.00000 0.00000 -0.00030 -0.00030 2.08760 A13 1.71434 -0.00001 0.00000 -0.00016 -0.00016 1.71419 A14 1.71966 0.00003 0.00000 0.00121 0.00121 1.72087 A15 2.02429 0.00000 0.00000 -0.00015 -0.00015 2.02415 A16 2.07689 0.00001 0.00000 -0.00012 -0.00012 2.07677 A17 2.08356 -0.00001 0.00000 -0.00005 -0.00005 2.08351 A18 2.09572 0.00001 0.00000 0.00011 0.00011 2.09583 A19 1.87505 0.00001 0.00000 -0.00044 -0.00044 1.87461 A20 1.68107 -0.00002 0.00000 0.00010 0.00010 1.68117 A21 1.57995 -0.00001 0.00000 -0.00071 -0.00071 1.57924 A22 1.88496 0.00001 0.00000 0.00009 0.00009 1.88505 A23 2.20937 0.00000 0.00000 0.00018 0.00018 2.20955 A24 2.08942 0.00001 0.00000 0.00027 0.00027 2.08969 A25 1.87417 -0.00002 0.00000 0.00038 0.00038 1.87454 A26 1.57861 0.00002 0.00000 0.00085 0.00085 1.57946 A27 1.68189 0.00000 0.00000 -0.00047 -0.00047 1.68142 A28 2.20948 0.00001 0.00000 -0.00006 -0.00006 2.20942 A29 1.88511 0.00001 0.00000 -0.00006 -0.00006 1.88505 A30 2.08994 -0.00002 0.00000 -0.00031 -0.00031 2.08963 A31 1.94410 0.00002 0.00000 0.00033 0.00033 1.94443 A32 1.85004 0.00002 0.00000 -0.00024 -0.00024 1.84980 A33 1.96496 -0.00001 0.00000 0.00010 0.00010 1.96507 A34 1.85434 0.00000 0.00000 0.00011 0.00011 1.85445 A35 1.94920 -0.00001 0.00000 -0.00019 -0.00019 1.94901 A36 1.89426 -0.00001 0.00000 -0.00013 -0.00012 1.89413 A37 1.96524 0.00000 0.00000 -0.00020 -0.00020 1.96504 A38 1.94453 0.00001 0.00000 -0.00005 -0.00005 1.94448 A39 1.84924 0.00002 0.00000 0.00040 0.00040 1.84963 A40 1.94905 -0.00001 0.00000 0.00000 0.00000 1.94905 A41 1.89408 -0.00001 0.00000 0.00003 0.00003 1.89411 A42 1.85473 0.00000 0.00000 -0.00016 -0.00016 1.85457 A43 1.86176 -0.00002 0.00000 -0.00002 -0.00002 1.86175 A44 2.28793 0.00002 0.00000 0.00018 0.00018 2.28810 A45 2.13331 0.00000 0.00000 -0.00015 -0.00015 2.13316 A46 1.86177 -0.00001 0.00000 -0.00005 -0.00005 1.86172 A47 2.28831 -0.00001 0.00000 -0.00009 -0.00009 2.28822 A48 2.13294 0.00001 0.00000 0.00013 0.00013 2.13308 A49 1.92325 0.00001 0.00000 -0.00002 -0.00002 1.92323 D1 -1.17806 0.00000 0.00000 0.00064 0.00064 -1.17742 D2 -2.95776 0.00001 0.00000 0.00051 0.00051 -2.95725 D3 0.60983 0.00001 0.00000 -0.00030 -0.00030 0.60953 D4 1.71464 -0.00001 0.00000 0.00038 0.00038 1.71502 D5 -0.06506 0.00000 0.00000 0.00025 0.00025 -0.06481 D6 -2.78066 0.00000 0.00000 -0.00056 -0.00056 -2.78122 D7 0.00026 0.00000 0.00000 0.00017 0.00017 0.00042 D8 2.89453 0.00000 0.00000 -0.00009 -0.00009 2.89445 D9 -2.89420 0.00000 0.00000 0.00041 0.00041 -2.89380 D10 0.00007 0.00001 0.00000 0.00015 0.00015 0.00023 D11 1.01079 0.00001 0.00000 -0.00152 -0.00152 1.00927 D12 2.95055 0.00001 0.00000 -0.00149 -0.00149 2.94905 D13 -1.23854 0.00002 0.00000 -0.00131 -0.00131 -1.23985 D14 3.12616 0.00000 0.00000 -0.00167 -0.00167 3.12449 D15 -1.21726 0.00000 0.00000 -0.00164 -0.00164 -1.21891 D16 0.87684 0.00000 0.00000 -0.00146 -0.00146 0.87538 D17 -1.09726 -0.00001 0.00000 -0.00178 -0.00178 -1.09904 D18 0.84250 -0.00001 0.00000 -0.00175 -0.00175 0.84075 D19 2.93660 -0.00001 0.00000 -0.00157 -0.00157 2.93503 D20 -0.57515 -0.00001 0.00000 0.00106 0.00106 -0.57409 D21 -2.78061 0.00000 0.00000 0.00125 0.00125 -2.77936 D22 1.49275 -0.00001 0.00000 0.00124 0.00124 1.49399 D23 1.16805 0.00000 0.00000 0.00055 0.00055 1.16860 D24 -1.03741 0.00001 0.00000 0.00074 0.00074 -1.03667 D25 -3.04724 0.00000 0.00000 0.00073 0.00073 -3.04651 D26 2.97561 0.00000 0.00000 0.00033 0.00033 2.97594 D27 0.77015 0.00001 0.00000 0.00052 0.00052 0.77067 D28 -1.23968 0.00000 0.00000 0.00051 0.00051 -1.23916 D29 1.17623 0.00002 0.00000 0.00081 0.00081 1.17704 D30 -1.71629 0.00002 0.00000 0.00109 0.00109 -1.71520 D31 2.95669 0.00000 0.00000 0.00064 0.00064 2.95733 D32 0.06418 0.00000 0.00000 0.00091 0.00091 0.06509 D33 -0.60897 -0.00001 0.00000 -0.00053 -0.00053 -0.60951 D34 2.78170 -0.00001 0.00000 -0.00026 -0.00026 2.78144 D35 -1.00808 -0.00001 0.00000 -0.00172 -0.00172 -1.00980 D36 1.24058 0.00000 0.00000 -0.00134 -0.00134 1.23924 D37 -2.94809 -0.00001 0.00000 -0.00158 -0.00158 -2.94967 D38 -3.12341 0.00000 0.00000 -0.00171 -0.00171 -3.12513 D39 -0.87475 0.00001 0.00000 -0.00133 -0.00133 -0.87609 D40 1.21976 -0.00001 0.00000 -0.00157 -0.00157 1.21819 D41 1.10049 -0.00001 0.00000 -0.00182 -0.00182 1.09867 D42 -2.93404 0.00000 0.00000 -0.00144 -0.00144 -2.93548 D43 -0.83953 -0.00001 0.00000 -0.00167 -0.00167 -0.84120 D44 2.77617 0.00000 0.00000 0.00138 0.00138 2.77755 D45 -1.49741 0.00002 0.00000 0.00154 0.00154 -1.49587 D46 0.57106 0.00001 0.00000 0.00129 0.00129 0.57236 D47 1.03422 0.00000 0.00000 0.00073 0.00073 1.03495 D48 3.04382 0.00002 0.00000 0.00089 0.00089 3.04471 D49 -1.17089 0.00001 0.00000 0.00064 0.00064 -1.17025 D50 -0.77278 -0.00001 0.00000 0.00030 0.00030 -0.77248 D51 1.23682 0.00001 0.00000 0.00046 0.00046 1.23728 D52 -2.97789 0.00000 0.00000 0.00021 0.00021 -2.97768 D53 -0.00144 0.00001 0.00000 0.00176 0.00176 0.00032 D54 -1.81731 0.00000 0.00000 0.00033 0.00033 -1.81698 D55 1.79518 0.00001 0.00000 0.00136 0.00136 1.79655 D56 -1.79745 0.00003 0.00000 0.00179 0.00179 -1.79567 D57 2.66987 0.00002 0.00000 0.00036 0.00036 2.67023 D58 -0.00083 0.00003 0.00000 0.00139 0.00139 0.00057 D59 1.81692 0.00001 0.00000 0.00052 0.00052 1.81744 D60 0.00105 0.00000 0.00000 -0.00091 -0.00091 0.00015 D61 -2.66964 0.00001 0.00000 0.00013 0.00013 -2.66951 D62 -1.86035 -0.00003 0.00000 -0.00048 -0.00048 -1.86083 D63 1.26056 0.00000 0.00000 0.00008 0.00008 1.26064 D64 0.07112 -0.00002 0.00000 -0.00089 -0.00089 0.07023 D65 -3.09116 0.00001 0.00000 -0.00034 -0.00034 -3.09149 D66 2.77818 -0.00001 0.00000 0.00025 0.00025 2.77842 D67 -0.38410 0.00002 0.00000 0.00080 0.00080 -0.38330 D68 1.86112 -0.00004 0.00000 -0.00120 -0.00120 1.85992 D69 -1.26084 -0.00001 0.00000 -0.00070 -0.00070 -1.26154 D70 -0.06974 -0.00002 0.00000 -0.00141 -0.00141 -0.07116 D71 3.09148 0.00001 0.00000 -0.00091 -0.00091 3.09057 D72 -2.77840 -0.00002 0.00000 -0.00054 -0.00054 -2.77894 D73 0.38282 0.00001 0.00000 -0.00004 -0.00004 0.38278 D74 0.00271 -0.00002 0.00000 -0.00150 -0.00150 0.00120 D75 2.20574 -0.00001 0.00000 -0.00172 -0.00172 2.20402 D76 -2.03871 -0.00003 0.00000 -0.00189 -0.00189 -2.04061 D77 -2.19966 -0.00002 0.00000 -0.00187 -0.00187 -2.20153 D78 0.00338 -0.00002 0.00000 -0.00209 -0.00209 0.00129 D79 2.04211 -0.00004 0.00000 -0.00226 -0.00226 2.03984 D80 2.04507 0.00000 0.00000 -0.00182 -0.00182 2.04325 D81 -2.03508 0.00000 0.00000 -0.00204 -0.00204 -2.03711 D82 0.00365 -0.00002 0.00000 -0.00221 -0.00221 0.00144 D83 -0.11748 0.00001 0.00000 -0.00002 -0.00002 -0.11750 D84 3.04254 -0.00002 0.00000 -0.00052 -0.00052 3.04202 D85 0.11699 0.00001 0.00000 0.00084 0.00084 0.11784 D86 -3.04208 -0.00003 0.00000 0.00040 0.00040 -3.04169 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005048 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-4.495758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291827 0.709453 -0.660652 2 6 0 1.366963 1.367104 0.106880 3 6 0 1.378248 -1.358508 0.097752 4 6 0 2.297788 -0.688132 -0.665140 5 6 0 -0.393684 0.687612 -1.137908 6 6 0 -0.387791 -0.685506 -1.142780 7 1 0 -0.078308 -1.315186 -1.941755 8 1 0 1.252759 -2.418718 -0.019093 9 1 0 1.232381 2.426917 -0.003197 10 6 0 0.949199 -0.781292 1.435524 11 1 0 -0.000393 -1.184195 1.751946 12 1 0 1.681163 -1.125913 2.158152 13 6 0 0.943674 0.777515 1.441014 14 1 0 -0.008339 1.171486 1.761470 15 1 0 1.674244 1.122200 2.165025 16 1 0 2.851579 -1.209775 -1.422007 17 1 0 2.840956 1.240658 -1.414264 18 6 0 -1.443751 1.137702 -0.194748 19 6 0 -1.434421 -1.151260 -0.203498 20 1 0 -0.089788 1.325690 -1.932350 21 8 0 -1.966003 -0.011164 0.400851 22 8 0 -1.826308 2.229719 0.088148 23 8 0 -1.808383 -2.248398 0.070888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.384590 2.725651 0.000000 4 C 1.397605 2.384627 1.370023 0.000000 5 C 2.727677 2.260771 2.975433 3.059445 0.000000 6 C 3.059202 2.975570 2.260696 2.727725 1.373139 7 H 3.370153 3.671566 2.506595 2.769256 2.181016 8 H 3.358082 3.789638 1.073985 2.122355 3.689418 9 H 2.122346 1.073980 3.789579 3.358093 2.637582 10 C 2.901538 2.560356 1.518847 2.498031 3.253239 11 H 3.828943 3.329418 2.160415 3.371946 3.465486 12 H 3.418645 3.243697 2.095497 2.922817 4.296263 13 C 2.497829 1.518783 2.560430 2.901316 2.906449 14 H 3.372078 2.160414 3.330382 3.829469 2.964628 15 H 2.921681 2.095318 3.242706 3.417008 3.921040 16 H 2.139257 3.343932 2.121908 1.073146 3.769949 17 H 1.073150 2.121915 3.343856 2.139263 3.293194 18 C 3.788800 2.836145 3.778928 4.189756 1.481477 19 C 4.190008 3.779714 2.836337 3.789061 2.310347 20 H 2.769306 2.506452 3.671697 3.370730 1.063313 21 O 4.446931 3.618660 3.618179 4.446857 2.308301 22 O 4.453195 3.307784 4.810888 5.107785 2.435923 23 O 5.108401 4.812065 3.308661 4.453853 3.476020 6 7 8 9 10 6 C 0.000000 7 H 1.063315 0.000000 8 H 2.637821 2.585759 0.000000 9 H 3.689279 4.413530 4.845703 0.000000 10 C 2.905920 3.570270 2.211159 3.527423 0.000000 11 H 2.962804 3.696845 2.496201 4.200046 1.078971 12 H 3.920547 4.465513 2.568127 4.182754 1.084770 13 C 3.254108 4.106942 3.527513 2.211250 1.558826 14 H 3.468007 4.461200 4.201230 2.495906 2.199195 15 H 4.296669 5.087036 4.181641 2.568796 2.163595 16 H 3.293378 2.977496 2.446617 4.226150 3.459498 17 H 3.769432 3.915697 4.226097 2.446596 3.973451 18 C 2.310390 3.306528 4.466558 2.976651 3.473692 19 C 1.481422 2.210758 2.976808 4.467136 2.916319 20 H 2.181086 2.640917 4.414020 2.585046 4.106269 21 O 2.308308 3.278974 4.041423 4.041924 3.187797 22 O 3.476068 4.443238 5.576748 3.066401 4.311038 23 O 2.435920 2.813322 3.067196 5.577661 3.408649 11 12 13 14 15 11 H 0.000000 12 H 1.730905 0.000000 13 C 2.199146 2.163611 0.000000 14 H 2.355713 2.879204 1.078996 0.000000 15 H 2.880017 2.248134 1.084773 1.731002 0.000000 16 H 4.267127 3.767552 3.973199 4.897352 4.437456 17 H 4.896740 4.439362 3.459306 4.267148 3.766505 18 C 3.356204 4.519422 2.916376 2.426590 3.910327 19 C 2.425135 3.909591 3.475619 3.360053 4.521318 20 H 4.458873 5.087124 3.570452 3.697935 4.465613 21 O 2.658022 4.199118 3.189070 2.661276 4.200978 22 O 4.213905 5.277076 3.407630 2.687913 4.218279 23 O 2.688366 4.218243 4.313607 4.218273 5.279681 16 17 18 19 20 16 H 0.000000 17 H 2.450467 0.000000 18 C 5.046451 4.456067 0.000000 19 C 4.456229 5.046391 2.288997 0.000000 20 H 3.916716 2.977398 2.210841 3.306395 0.000000 21 O 5.288532 5.288530 1.395485 1.395578 3.278901 22 O 5.999442 5.001883 1.191168 3.416087 2.813394 23 O 5.002271 5.999628 3.416020 1.191154 4.443044 21 22 23 21 O 0.000000 22 O 2.266904 0.000000 23 O 2.266922 4.478186 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298190 -0.697050 -0.655026 2 6 0 -1.373571 -1.362164 0.106346 3 6 0 -1.371730 1.363485 0.107950 4 6 0 -2.297420 0.700554 -0.654010 5 6 0 0.385542 -0.686256 -1.142554 6 6 0 0.386261 0.686883 -1.142018 7 1 0 0.076756 1.321189 -1.937317 8 1 0 -1.241573 2.423531 -0.005220 9 1 0 -1.244533 -2.422171 -0.008405 10 6 0 -0.940339 0.778944 1.441783 11 1 0 0.012396 1.176021 1.756115 12 1 0 -1.667850 1.124234 2.168577 13 6 0 -0.942320 -0.779881 1.441139 14 1 0 0.009003 -1.179689 1.756370 15 1 0 -1.671760 -1.123896 2.166606 16 1 0 -2.851587 1.227835 -1.406683 17 1 0 -2.852767 -1.222632 -1.408591 18 6 0 1.437038 -1.145108 -0.205225 19 6 0 1.438727 1.143889 -0.204963 20 1 0 0.075520 -1.319728 -1.938313 21 8 0 1.967115 -0.001125 0.392855 22 8 0 1.815402 -2.240059 0.071907 23 8 0 1.819034 2.238125 0.072279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022828 0.9008649 0.6865734 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2860047648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(RHF) = -605.603591186 A.U. after 10 cycles Convg = 0.6591D-08 -V/T = 2.0019 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 0.000004046 -0.000003500 0.000003341 2 6 0.000000356 -0.000002440 -0.000038210 3 6 -0.000011708 -0.000002681 0.000031744 4 6 -0.000003847 0.000020576 -0.000006120 5 6 -0.000003001 -0.000000276 0.000026651 6 6 -0.000019232 0.000011930 -0.000040874 7 1 -0.000001551 -0.000001381 0.000002178 8 1 -0.000010939 0.000005064 -0.000014482 9 1 -0.000002763 -0.000001810 0.000005460 10 6 0.000005516 -0.000008728 0.000004366 11 1 0.000005277 0.000002165 0.000005476 12 1 0.000006103 0.000009526 0.000002802 13 6 0.000003642 -0.000005718 0.000006847 14 1 0.000002396 -0.000003581 -0.000011109 15 1 -0.000006107 -0.000004249 0.000014375 16 1 0.000001733 -0.000002234 0.000001046 17 1 0.000003207 -0.000001400 0.000002212 18 6 0.000012274 0.000005956 -0.000014654 19 6 0.000003441 0.000013882 0.000030734 20 1 0.000004754 -0.000002307 0.000003389 21 8 0.000001197 -0.000021086 -0.000024505 22 8 0.000000264 0.000004615 0.000006829 23 8 0.000004940 -0.000012324 0.000002503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040874 RMS 0.000012143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019548 RMS 0.000005242 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03867 0.00341 0.00419 0.01162 0.01909 Eigenvalues --- 0.02076 0.02196 0.02326 0.02601 0.02881 Eigenvalues --- 0.03353 0.03521 0.03656 0.03876 0.04468 Eigenvalues --- 0.04752 0.04944 0.05291 0.05364 0.05859 Eigenvalues --- 0.07010 0.07219 0.07482 0.07607 0.08054 Eigenvalues --- 0.08733 0.08810 0.09733 0.10295 0.10775 Eigenvalues --- 0.11714 0.12828 0.14281 0.14608 0.15490 Eigenvalues --- 0.15592 0.20124 0.22470 0.24847 0.24990 Eigenvalues --- 0.25008 0.28338 0.30821 0.32221 0.33342 Eigenvalues --- 0.35399 0.35414 0.36113 0.36139 0.36715 Eigenvalues --- 0.36717 0.36815 0.36817 0.36876 0.38266 Eigenvalues --- 0.38279 0.41180 0.45067 0.47175 0.48155 Eigenvalues --- 0.52484 1.09701 1.09711 Eigenvectors required to have negative eigenvalues: R8 R4 D61 D57 D33 1 0.55540 0.55255 -0.15647 0.15629 0.13340 D67 D73 D3 D20 D46 1 0.13322 -0.13312 -0.12997 0.12461 -0.12302 RFO step: Lambda0=1.378926487D-11 Lambda=-6.52413742D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025593 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 -0.00001 0.00000 -0.00003 -0.00003 2.58895 R2 2.64109 -0.00001 0.00000 0.00000 0.00000 2.64109 R3 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R4 4.27224 0.00000 0.00000 0.00020 0.00020 4.27244 R5 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R6 2.87008 0.00002 0.00000 0.00004 0.00004 2.87012 R7 2.58897 0.00001 0.00000 0.00001 0.00001 2.58898 R8 4.27210 0.00000 0.00000 -0.00024 -0.00024 4.27186 R9 2.02954 0.00000 0.00000 0.00000 0.00000 2.02953 R10 2.87020 0.00000 0.00000 0.00002 0.00002 2.87022 R11 2.02795 0.00000 0.00000 0.00000 0.00000 2.02795 R12 2.59486 0.00000 0.00000 -0.00003 -0.00003 2.59483 R13 2.79959 -0.00001 0.00000 -0.00005 -0.00005 2.79953 R14 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00936 R15 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R16 2.79948 0.00000 0.00000 0.00003 0.00003 2.79951 R17 2.03896 0.00000 0.00000 0.00000 0.00000 2.03896 R18 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R19 2.94575 -0.00001 0.00000 -0.00002 -0.00002 2.94573 R20 2.03901 -0.00001 0.00000 -0.00002 -0.00002 2.03898 R21 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R22 2.63708 0.00001 0.00000 0.00004 0.00004 2.63713 R23 2.25098 0.00001 0.00000 0.00001 0.00001 2.25099 R24 2.63726 -0.00002 0.00000 -0.00006 -0.00006 2.63720 R25 2.25095 0.00001 0.00000 0.00001 0.00001 2.25096 A1 2.07681 -0.00001 0.00000 -0.00002 -0.00002 2.07679 A2 2.09583 0.00000 0.00000 0.00004 0.00004 2.09586 A3 2.08352 0.00000 0.00000 -0.00002 -0.00002 2.08350 A4 1.64385 0.00000 0.00000 0.00010 0.00010 1.64395 A5 2.09540 0.00000 0.00000 0.00003 0.00003 2.09543 A6 2.08739 0.00000 0.00000 0.00001 0.00001 2.08740 A7 1.71385 0.00000 0.00000 0.00000 0.00000 1.71386 A8 1.72130 0.00000 0.00000 -0.00014 -0.00014 1.72116 A9 2.02438 0.00000 0.00000 -0.00003 -0.00003 2.02435 A10 1.64396 -0.00001 0.00000 -0.00003 -0.00003 1.64393 A11 2.09541 0.00000 0.00000 0.00001 0.00001 2.09542 A12 2.08760 0.00000 0.00000 -0.00006 -0.00006 2.08754 A13 1.71419 -0.00001 0.00000 -0.00016 -0.00016 1.71403 A14 1.72087 0.00001 0.00000 0.00024 0.00024 1.72110 A15 2.02415 0.00000 0.00000 0.00003 0.00003 2.02418 A16 2.07677 0.00001 0.00000 0.00000 0.00000 2.07677 A17 2.08351 0.00000 0.00000 -0.00001 -0.00001 2.08351 A18 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 A19 1.87461 0.00000 0.00000 -0.00001 -0.00001 1.87460 A20 1.68117 0.00000 0.00000 0.00016 0.00016 1.68133 A21 1.57924 0.00000 0.00000 -0.00019 -0.00019 1.57905 A22 1.88505 0.00000 0.00000 0.00000 0.00000 1.88506 A23 2.20955 0.00000 0.00000 0.00002 0.00002 2.20957 A24 2.08969 0.00000 0.00000 0.00001 0.00001 2.08970 A25 1.87454 0.00000 0.00000 0.00001 0.00001 1.87455 A26 1.57946 0.00001 0.00000 0.00015 0.00015 1.57960 A27 1.68142 -0.00001 0.00000 -0.00029 -0.00029 1.68113 A28 2.20942 0.00000 0.00000 0.00003 0.00003 2.20946 A29 1.88505 0.00001 0.00000 0.00003 0.00003 1.88508 A30 2.08963 0.00000 0.00000 -0.00002 -0.00002 2.08961 A31 1.94443 0.00000 0.00000 0.00004 0.00004 1.94447 A32 1.84980 0.00001 0.00000 0.00002 0.00002 1.84981 A33 1.96507 -0.00001 0.00000 -0.00001 -0.00001 1.96506 A34 1.85445 0.00000 0.00000 0.00005 0.00005 1.85450 A35 1.94901 0.00000 0.00000 -0.00003 -0.00003 1.94897 A36 1.89413 0.00000 0.00000 -0.00006 -0.00006 1.89407 A37 1.96504 0.00001 0.00000 -0.00002 -0.00002 1.96503 A38 1.94448 0.00000 0.00000 -0.00008 -0.00008 1.94440 A39 1.84963 0.00001 0.00000 0.00015 0.00015 1.84978 A40 1.94905 0.00000 0.00000 0.00001 0.00001 1.94905 A41 1.89411 -0.00001 0.00000 -0.00003 -0.00003 1.89408 A42 1.85457 0.00000 0.00000 -0.00002 -0.00002 1.85455 A43 1.86175 -0.00001 0.00000 -0.00001 -0.00001 1.86174 A44 2.28810 0.00001 0.00000 0.00003 0.00003 2.28813 A45 2.13316 0.00000 0.00000 -0.00002 -0.00002 2.13314 A46 1.86172 -0.00001 0.00000 -0.00003 -0.00003 1.86169 A47 2.28822 0.00000 0.00000 -0.00003 -0.00003 2.28818 A48 2.13308 0.00001 0.00000 0.00006 0.00006 2.13314 A49 1.92323 0.00001 0.00000 0.00005 0.00005 1.92328 D1 -1.17742 0.00000 0.00000 0.00017 0.00017 -1.17725 D2 -2.95725 0.00000 0.00000 0.00010 0.00010 -2.95715 D3 0.60953 0.00000 0.00000 0.00007 0.00007 0.60960 D4 1.71502 0.00000 0.00000 0.00015 0.00015 1.71517 D5 -0.06481 0.00000 0.00000 0.00008 0.00008 -0.06473 D6 -2.78122 0.00000 0.00000 0.00005 0.00005 -2.78117 D7 0.00042 0.00000 0.00000 -0.00006 -0.00006 0.00036 D8 2.89445 0.00000 0.00000 -0.00004 -0.00004 2.89441 D9 -2.89380 0.00000 0.00000 -0.00004 -0.00004 -2.89384 D10 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D11 1.00927 0.00000 0.00000 -0.00040 -0.00040 1.00886 D12 2.94905 0.00000 0.00000 -0.00034 -0.00034 2.94871 D13 -1.23985 0.00000 0.00000 -0.00034 -0.00034 -1.24019 D14 3.12449 0.00000 0.00000 -0.00035 -0.00035 3.12414 D15 -1.21891 0.00000 0.00000 -0.00029 -0.00029 -1.21919 D16 0.87538 0.00000 0.00000 -0.00029 -0.00029 0.87509 D17 -1.09904 0.00000 0.00000 -0.00041 -0.00041 -1.09945 D18 0.84075 0.00000 0.00000 -0.00035 -0.00035 0.84040 D19 2.93503 0.00000 0.00000 -0.00035 -0.00035 2.93468 D20 -0.57409 0.00000 0.00000 0.00009 0.00009 -0.57400 D21 -2.77936 0.00000 0.00000 0.00016 0.00016 -2.77921 D22 1.49399 0.00000 0.00000 0.00013 0.00013 1.49412 D23 1.16860 0.00000 0.00000 0.00013 0.00013 1.16873 D24 -1.03667 0.00000 0.00000 0.00019 0.00019 -1.03648 D25 -3.04651 0.00000 0.00000 0.00017 0.00017 -3.04634 D26 2.97594 0.00000 0.00000 0.00005 0.00005 2.97599 D27 0.77067 0.00000 0.00000 0.00011 0.00011 0.77078 D28 -1.23916 0.00000 0.00000 0.00009 0.00009 -1.23907 D29 1.17704 0.00000 0.00000 0.00014 0.00014 1.17718 D30 -1.71520 0.00000 0.00000 0.00012 0.00012 -1.71507 D31 2.95733 -0.00001 0.00000 -0.00006 -0.00006 2.95727 D32 0.06509 -0.00001 0.00000 -0.00008 -0.00008 0.06501 D33 -0.60951 0.00000 0.00000 -0.00010 -0.00010 -0.60961 D34 2.78144 0.00000 0.00000 -0.00012 -0.00012 2.78132 D35 -1.00980 0.00000 0.00000 -0.00040 -0.00040 -1.01020 D36 1.23924 0.00000 0.00000 -0.00030 -0.00030 1.23894 D37 -2.94967 0.00000 0.00000 -0.00032 -0.00032 -2.94999 D38 -3.12513 0.00000 0.00000 -0.00038 -0.00038 -3.12550 D39 -0.87609 0.00000 0.00000 -0.00028 -0.00028 -0.87636 D40 1.21819 0.00000 0.00000 -0.00030 -0.00030 1.21789 D41 1.09867 0.00000 0.00000 -0.00043 -0.00043 1.09824 D42 -2.93548 0.00000 0.00000 -0.00033 -0.00033 -2.93580 D43 -0.84120 0.00000 0.00000 -0.00035 -0.00035 -0.84155 D44 2.77755 0.00000 0.00000 0.00024 0.00024 2.77779 D45 -1.49587 0.00000 0.00000 0.00032 0.00032 -1.49555 D46 0.57236 0.00000 0.00000 0.00025 0.00025 0.57261 D47 1.03495 0.00000 0.00000 0.00014 0.00014 1.03509 D48 3.04471 0.00000 0.00000 0.00023 0.00023 3.04494 D49 -1.17025 0.00000 0.00000 0.00016 0.00016 -1.17009 D50 -0.77248 0.00000 0.00000 0.00019 0.00019 -0.77230 D51 1.23728 0.00001 0.00000 0.00027 0.00027 1.23755 D52 -2.97768 0.00000 0.00000 0.00021 0.00021 -2.97747 D53 0.00032 0.00001 0.00000 0.00044 0.00044 0.00076 D54 -1.81698 0.00000 0.00000 0.00022 0.00022 -1.81676 D55 1.79655 -0.00001 0.00000 0.00013 0.00013 1.79668 D56 -1.79567 0.00001 0.00000 0.00026 0.00026 -1.79540 D57 2.67023 0.00000 0.00000 0.00005 0.00005 2.67027 D58 0.00057 -0.00001 0.00000 -0.00005 -0.00005 0.00052 D59 1.81744 0.00001 0.00000 0.00019 0.00019 1.81763 D60 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00011 D61 -2.66951 -0.00001 0.00000 -0.00012 -0.00012 -2.66964 D62 -1.86083 0.00000 0.00000 -0.00022 -0.00022 -1.86105 D63 1.26064 0.00000 0.00000 -0.00026 -0.00026 1.26038 D64 0.07023 0.00000 0.00000 -0.00017 -0.00017 0.07006 D65 -3.09149 0.00000 0.00000 -0.00021 -0.00021 -3.09170 D66 2.77842 0.00000 0.00000 -0.00009 -0.00009 2.77833 D67 -0.38330 0.00000 0.00000 -0.00013 -0.00013 -0.38343 D68 1.85992 0.00000 0.00000 0.00014 0.00014 1.86007 D69 -1.26154 0.00000 0.00000 0.00019 0.00019 -1.26135 D70 -0.07116 0.00001 0.00000 0.00024 0.00024 -0.07091 D71 3.09057 0.00001 0.00000 0.00028 0.00028 3.09085 D72 -2.77894 0.00000 0.00000 0.00014 0.00014 -2.77880 D73 0.38278 0.00000 0.00000 0.00019 0.00019 0.38297 D74 0.00120 0.00000 0.00000 -0.00024 -0.00024 0.00096 D75 2.20402 -0.00001 0.00000 -0.00035 -0.00035 2.20367 D76 -2.04061 -0.00001 0.00000 -0.00039 -0.00039 -2.04100 D77 -2.20153 0.00000 0.00000 -0.00026 -0.00026 -2.20179 D78 0.00129 0.00000 0.00000 -0.00037 -0.00037 0.00092 D79 2.03984 -0.00001 0.00000 -0.00041 -0.00041 2.03943 D80 2.04325 0.00000 0.00000 -0.00026 -0.00026 2.04299 D81 -2.03711 0.00000 0.00000 -0.00038 -0.00038 -2.03749 D82 0.00144 -0.00001 0.00000 -0.00041 -0.00041 0.00103 D83 -0.11750 0.00000 0.00000 0.00032 0.00032 -0.11717 D84 3.04202 0.00001 0.00000 0.00036 0.00036 3.04238 D85 0.11784 -0.00001 0.00000 -0.00035 -0.00035 0.11748 D86 -3.04169 -0.00001 0.00000 -0.00039 -0.00039 -3.04208 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.261472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2608 -DE/DX = 0.0 ! ! R5 R(2,9) 1.074 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5188 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 -DE/DX = 0.0 ! ! R8 R(3,6) 2.2607 -DE/DX = 0.0 ! ! R9 R(3,8) 1.074 -DE/DX = 0.0 ! ! R10 R(3,10) 1.5188 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0731 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3731 -DE/DX = 0.0 ! ! R13 R(5,18) 1.4815 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0633 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0633 -DE/DX = 0.0 ! ! R16 R(6,19) 1.4814 -DE/DX = 0.0 ! ! R17 R(10,11) 1.079 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0848 -DE/DX = 0.0 ! ! R19 R(10,13) 1.5588 -DE/DX = 0.0 ! ! R20 R(13,14) 1.079 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0848 -DE/DX = 0.0 ! ! R22 R(18,21) 1.3955 -DE/DX = 0.0 ! ! R23 R(18,22) 1.1912 -DE/DX = 0.0 ! ! R24 R(19,21) 1.3956 -DE/DX = 0.0 ! ! R25 R(19,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9927 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.0819 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.3768 -DE/DX = 0.0 ! ! A4 A(1,2,5) 94.1858 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.0574 -DE/DX = 0.0 ! ! A6 A(1,2,13) 119.5984 -DE/DX = 0.0 ! ! A7 A(5,2,9) 98.1965 -DE/DX = 0.0 ! ! A8 A(5,2,13) 98.6233 -DE/DX = 0.0 ! ! A9 A(9,2,13) 115.9883 -DE/DX = 0.0 ! ! A10 A(4,3,6) 94.1917 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.0584 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.6104 -DE/DX = 0.0 ! ! A13 A(6,3,8) 98.2157 -DE/DX = 0.0 ! ! A14 A(6,3,10) 98.5985 -DE/DX = 0.0 ! ! A15 A(8,3,10) 115.9751 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.9902 -DE/DX = 0.0 ! ! A17 A(1,4,16) 119.3765 -DE/DX = 0.0 ! ! A18 A(3,4,16) 120.0822 -DE/DX = 0.0 ! ! A19 A(2,5,6) 107.4074 -DE/DX = 0.0 ! ! A20 A(2,5,18) 96.3241 -DE/DX = 0.0 ! ! A21 A(2,5,20) 90.4836 -DE/DX = 0.0 ! ! A22 A(6,5,18) 108.0054 -DE/DX = 0.0 ! ! A23 A(6,5,20) 126.5981 -DE/DX = 0.0 ! ! A24 A(18,5,20) 119.7303 -DE/DX = 0.0 ! ! A25 A(3,6,5) 107.4034 -DE/DX = 0.0 ! ! A26 A(3,6,7) 90.4962 -DE/DX = 0.0 ! ! A27 A(3,6,19) 96.3382 -DE/DX = 0.0 ! ! A28 A(5,6,7) 126.5905 -DE/DX = 0.0 ! ! A29 A(5,6,19) 108.0056 -DE/DX = 0.0 ! ! A30 A(7,6,19) 119.7271 -DE/DX = 0.0 ! ! A31 A(3,10,11) 111.4076 -DE/DX = 0.0 ! ! A32 A(3,10,12) 105.9857 -DE/DX = 0.0 ! ! A33 A(3,10,13) 112.59 -DE/DX = 0.0 ! ! A34 A(11,10,12) 106.2521 -DE/DX = 0.0 ! ! A35 A(11,10,13) 111.6698 -DE/DX = 0.0 ! ! A36 A(12,10,13) 108.5258 -DE/DX = 0.0 ! ! A37 A(2,13,10) 112.5886 -DE/DX = 0.0 ! ! A38 A(2,13,14) 111.4105 -DE/DX = 0.0 ! ! A39 A(2,13,15) 105.9761 -DE/DX = 0.0 ! ! A40 A(10,13,14) 111.6722 -DE/DX = 0.0 ! ! A41 A(10,13,15) 108.5244 -DE/DX = 0.0 ! ! A42 A(14,13,15) 106.2588 -DE/DX = 0.0 ! ! A43 A(5,18,21) 106.6702 -DE/DX = 0.0 ! ! A44 A(5,18,22) 131.0987 -DE/DX = 0.0 ! ! A45 A(21,18,22) 122.2212 -DE/DX = 0.0 ! ! A46 A(6,19,21) 106.6687 -DE/DX = 0.0 ! ! A47 A(6,19,23) 131.1051 -DE/DX = 0.0 ! ! A48 A(21,19,23) 122.2163 -DE/DX = 0.0 ! ! A49 A(18,21,19) 110.193 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -67.4613 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -169.4378 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 34.9234 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 98.2632 -DE/DX = 0.0 ! ! D5 D(17,1,2,9) -3.7133 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) -159.3521 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0242 -DE/DX = 0.0 ! ! D8 D(2,1,4,16) 165.8396 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -165.8024 -DE/DX = 0.0 ! ! D10 D(17,1,4,16) 0.013 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 57.8267 -DE/DX = 0.0 ! ! D12 D(1,2,5,18) 168.9683 -DE/DX = 0.0 ! ! D13 D(1,2,5,20) -71.0379 -DE/DX = 0.0 ! ! D14 D(9,2,5,6) 179.0203 -DE/DX = 0.0 ! ! D15 D(9,2,5,18) -69.8382 -DE/DX = 0.0 ! ! D16 D(9,2,5,20) 50.1557 -DE/DX = 0.0 ! ! D17 D(13,2,5,6) -62.9704 -DE/DX = 0.0 ! ! D18 D(13,2,5,18) 48.1712 -DE/DX = 0.0 ! ! D19 D(13,2,5,20) 168.165 -DE/DX = 0.0 ! ! D20 D(1,2,13,10) -32.893 -DE/DX = 0.0 ! ! D21 D(1,2,13,14) -159.2458 -DE/DX = 0.0 ! ! D22 D(1,2,13,15) 85.5991 -DE/DX = 0.0 ! ! D23 D(5,2,13,10) 66.9559 -DE/DX = 0.0 ! ! D24 D(5,2,13,14) -59.397 -DE/DX = 0.0 ! ! D25 D(5,2,13,15) -174.5521 -DE/DX = 0.0 ! ! D26 D(9,2,13,10) 170.509 -DE/DX = 0.0 ! ! D27 D(9,2,13,14) 44.1562 -DE/DX = 0.0 ! ! D28 D(9,2,13,15) -70.9989 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 67.4396 -DE/DX = 0.0 ! ! D30 D(6,3,4,16) -98.2736 -DE/DX = 0.0 ! ! D31 D(8,3,4,1) 169.4425 -DE/DX = 0.0 ! ! D32 D(8,3,4,16) 3.7293 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) -34.9221 -DE/DX = 0.0 ! ! D34 D(10,3,4,16) 159.3648 -DE/DX = 0.0 ! ! D35 D(4,3,6,5) -57.8573 -DE/DX = 0.0 ! ! D36 D(4,3,6,7) 71.0032 -DE/DX = 0.0 ! ! D37 D(4,3,6,19) -169.0035 -DE/DX = 0.0 ! ! D38 D(8,3,6,5) -179.0566 -DE/DX = 0.0 ! ! D39 D(8,3,6,7) -50.196 -DE/DX = 0.0 ! ! D40 D(8,3,6,19) 69.7973 -DE/DX = 0.0 ! ! D41 D(10,3,6,5) 62.9491 -DE/DX = 0.0 ! ! D42 D(10,3,6,7) -168.1904 -DE/DX = 0.0 ! ! D43 D(10,3,6,19) -48.1971 -DE/DX = 0.0 ! ! D44 D(4,3,10,11) 159.1421 -DE/DX = 0.0 ! ! D45 D(4,3,10,12) -85.7068 -DE/DX = 0.0 ! ! D46 D(4,3,10,13) 32.7937 -DE/DX = 0.0 ! ! D47 D(6,3,10,11) 59.2981 -DE/DX = 0.0 ! ! D48 D(6,3,10,12) 174.4493 -DE/DX = 0.0 ! ! D49 D(6,3,10,13) -67.0502 -DE/DX = 0.0 ! ! D50 D(8,3,10,11) -44.2601 -DE/DX = 0.0 ! ! D51 D(8,3,10,12) 70.8911 -DE/DX = 0.0 ! ! D52 D(8,3,10,13) -170.6084 -DE/DX = 0.0 ! ! D53 D(2,5,6,3) 0.0181 -DE/DX = 0.0 ! ! D54 D(2,5,6,7) -104.1052 -DE/DX = 0.0 ! ! D55 D(2,5,6,19) 102.9345 -DE/DX = 0.0 ! ! D56 D(18,5,6,3) -102.8841 -DE/DX = 0.0 ! ! D57 D(18,5,6,7) 152.9926 -DE/DX = 0.0 ! ! D58 D(18,5,6,19) 0.0324 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) 104.1317 -DE/DX = 0.0 ! ! D60 D(20,5,6,7) 0.0084 -DE/DX = 0.0 ! ! D61 D(20,5,6,19) -152.9519 -DE/DX = 0.0 ! ! D62 D(2,5,18,21) -106.6176 -DE/DX = 0.0 ! ! D63 D(2,5,18,22) 72.2292 -DE/DX = 0.0 ! ! D64 D(6,5,18,21) 4.0237 -DE/DX = 0.0 ! ! D65 D(6,5,18,22) -177.1294 -DE/DX = 0.0 ! ! D66 D(20,5,18,21) 159.1919 -DE/DX = 0.0 ! ! D67 D(20,5,18,22) -21.9612 -DE/DX = 0.0 ! ! D68 D(3,6,19,21) 106.5657 -DE/DX = 0.0 ! ! D69 D(3,6,19,23) -72.2808 -DE/DX = 0.0 ! ! D70 D(5,6,19,21) -4.0769 -DE/DX = 0.0 ! ! D71 D(5,6,19,23) 177.0766 -DE/DX = 0.0 ! ! D72 D(7,6,19,21) -159.2216 -DE/DX = 0.0 ! ! D73 D(7,6,19,23) 21.932 -DE/DX = 0.0 ! ! D74 D(3,10,13,2) 0.069 -DE/DX = 0.0 ! ! D75 D(3,10,13,14) 126.2812 -DE/DX = 0.0 ! ! D76 D(3,10,13,15) -116.9182 -DE/DX = 0.0 ! ! D77 D(11,10,13,2) -126.1383 -DE/DX = 0.0 ! ! D78 D(11,10,13,14) 0.0738 -DE/DX = 0.0 ! ! D79 D(11,10,13,15) 116.8744 -DE/DX = 0.0 ! ! D80 D(12,10,13,2) 117.0698 -DE/DX = 0.0 ! ! D81 D(12,10,13,14) -116.7181 -DE/DX = 0.0 ! ! D82 D(12,10,13,15) 0.0825 -DE/DX = 0.0 ! ! D83 D(5,18,21,19) -6.7322 -DE/DX = 0.0 ! ! D84 D(22,18,21,19) 174.295 -DE/DX = 0.0 ! ! D85 D(6,19,21,18) 6.7515 -DE/DX = 0.0 ! ! D86 D(23,19,21,18) -174.2758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291827 0.709453 -0.660652 2 6 0 1.366963 1.367104 0.106880 3 6 0 1.378248 -1.358508 0.097752 4 6 0 2.297788 -0.688132 -0.665140 5 6 0 -0.393684 0.687612 -1.137908 6 6 0 -0.387791 -0.685506 -1.142780 7 1 0 -0.078308 -1.315186 -1.941755 8 1 0 1.252759 -2.418718 -0.019093 9 1 0 1.232381 2.426917 -0.003197 10 6 0 0.949199 -0.781292 1.435524 11 1 0 -0.000393 -1.184195 1.751946 12 1 0 1.681163 -1.125913 2.158152 13 6 0 0.943674 0.777515 1.441014 14 1 0 -0.008339 1.171486 1.761470 15 1 0 1.674244 1.122200 2.165025 16 1 0 2.851579 -1.209775 -1.422007 17 1 0 2.840956 1.240658 -1.414264 18 6 0 -1.443751 1.137702 -0.194748 19 6 0 -1.434421 -1.151260 -0.203498 20 1 0 -0.089788 1.325690 -1.932350 21 8 0 -1.966003 -0.011164 0.400851 22 8 0 -1.826308 2.229719 0.088148 23 8 0 -1.808383 -2.248398 0.070888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.384590 2.725651 0.000000 4 C 1.397605 2.384627 1.370023 0.000000 5 C 2.727677 2.260771 2.975433 3.059445 0.000000 6 C 3.059202 2.975570 2.260696 2.727725 1.373139 7 H 3.370153 3.671566 2.506595 2.769256 2.181016 8 H 3.358082 3.789638 1.073985 2.122355 3.689418 9 H 2.122346 1.073980 3.789579 3.358093 2.637582 10 C 2.901538 2.560356 1.518847 2.498031 3.253239 11 H 3.828943 3.329418 2.160415 3.371946 3.465486 12 H 3.418645 3.243697 2.095497 2.922817 4.296263 13 C 2.497829 1.518783 2.560430 2.901316 2.906449 14 H 3.372078 2.160414 3.330382 3.829469 2.964628 15 H 2.921681 2.095318 3.242706 3.417008 3.921040 16 H 2.139257 3.343932 2.121908 1.073146 3.769949 17 H 1.073150 2.121915 3.343856 2.139263 3.293194 18 C 3.788800 2.836145 3.778928 4.189756 1.481477 19 C 4.190008 3.779714 2.836337 3.789061 2.310347 20 H 2.769306 2.506452 3.671697 3.370730 1.063313 21 O 4.446931 3.618660 3.618179 4.446857 2.308301 22 O 4.453195 3.307784 4.810888 5.107785 2.435923 23 O 5.108401 4.812065 3.308661 4.453853 3.476020 6 7 8 9 10 6 C 0.000000 7 H 1.063315 0.000000 8 H 2.637821 2.585759 0.000000 9 H 3.689279 4.413530 4.845703 0.000000 10 C 2.905920 3.570270 2.211159 3.527423 0.000000 11 H 2.962804 3.696845 2.496201 4.200046 1.078971 12 H 3.920547 4.465513 2.568127 4.182754 1.084770 13 C 3.254108 4.106942 3.527513 2.211250 1.558826 14 H 3.468007 4.461200 4.201230 2.495906 2.199195 15 H 4.296669 5.087036 4.181641 2.568796 2.163595 16 H 3.293378 2.977496 2.446617 4.226150 3.459498 17 H 3.769432 3.915697 4.226097 2.446596 3.973451 18 C 2.310390 3.306528 4.466558 2.976651 3.473692 19 C 1.481422 2.210758 2.976808 4.467136 2.916319 20 H 2.181086 2.640917 4.414020 2.585046 4.106269 21 O 2.308308 3.278974 4.041423 4.041924 3.187797 22 O 3.476068 4.443238 5.576748 3.066401 4.311038 23 O 2.435920 2.813322 3.067196 5.577661 3.408649 11 12 13 14 15 11 H 0.000000 12 H 1.730905 0.000000 13 C 2.199146 2.163611 0.000000 14 H 2.355713 2.879204 1.078996 0.000000 15 H 2.880017 2.248134 1.084773 1.731002 0.000000 16 H 4.267127 3.767552 3.973199 4.897352 4.437456 17 H 4.896740 4.439362 3.459306 4.267148 3.766505 18 C 3.356204 4.519422 2.916376 2.426590 3.910327 19 C 2.425135 3.909591 3.475619 3.360053 4.521318 20 H 4.458873 5.087124 3.570452 3.697935 4.465613 21 O 2.658022 4.199118 3.189070 2.661276 4.200978 22 O 4.213905 5.277076 3.407630 2.687913 4.218279 23 O 2.688366 4.218243 4.313607 4.218273 5.279681 16 17 18 19 20 16 H 0.000000 17 H 2.450467 0.000000 18 C 5.046451 4.456067 0.000000 19 C 4.456229 5.046391 2.288997 0.000000 20 H 3.916716 2.977398 2.210841 3.306395 0.000000 21 O 5.288532 5.288530 1.395485 1.395578 3.278901 22 O 5.999442 5.001883 1.191168 3.416087 2.813394 23 O 5.002271 5.999628 3.416020 1.191154 4.443044 21 22 23 21 O 0.000000 22 O 2.266904 0.000000 23 O 2.266922 4.478186 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298190 -0.697050 -0.655026 2 6 0 -1.373571 -1.362164 0.106346 3 6 0 -1.371730 1.363485 0.107950 4 6 0 -2.297420 0.700554 -0.654010 5 6 0 0.385542 -0.686256 -1.142554 6 6 0 0.386261 0.686883 -1.142018 7 1 0 0.076756 1.321189 -1.937317 8 1 0 -1.241573 2.423531 -0.005220 9 1 0 -1.244533 -2.422171 -0.008405 10 6 0 -0.940339 0.778944 1.441783 11 1 0 0.012396 1.176021 1.756115 12 1 0 -1.667850 1.124234 2.168577 13 6 0 -0.942320 -0.779881 1.441139 14 1 0 0.009003 -1.179689 1.756370 15 1 0 -1.671760 -1.123896 2.166606 16 1 0 -2.851587 1.227835 -1.406683 17 1 0 -2.852767 -1.222632 -1.408591 18 6 0 1.437038 -1.145108 -0.205225 19 6 0 1.438727 1.143889 -0.204963 20 1 0 0.075520 -1.319728 -1.938313 21 8 0 1.967115 -0.001125 0.392855 22 8 0 1.815402 -2.240059 0.071907 23 8 0 1.819034 2.238125 0.072279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022828 0.9008649 0.6865734 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04656 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84842 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51825 -0.51782 Alpha occ. eigenvalues -- -0.49787 -0.48473 -0.47218 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28731 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33925 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38935 0.40578 0.41113 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47680 0.49056 0.56539 0.57760 0.64790 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72614 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90477 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01705 1.03183 1.03628 Alpha virt. eigenvalues -- 1.07182 1.07854 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13161 1.16325 1.18562 1.21672 1.23287 Alpha virt. eigenvalues -- 1.26238 1.26631 1.29432 1.29753 1.30152 Alpha virt. eigenvalues -- 1.32038 1.33761 1.34171 1.35386 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43181 1.50880 1.54292 Alpha virt. eigenvalues -- 1.60818 1.64329 1.70217 1.76959 1.77251 Alpha virt. eigenvalues -- 1.82424 1.88871 1.90564 1.93184 1.93628 Alpha virt. eigenvalues -- 1.96264 1.96588 2.00681 2.02866 2.09144 Alpha virt. eigenvalues -- 2.14248 2.16489 2.32315 2.43094 2.51569 Alpha virt. eigenvalues -- 2.64003 3.29731 3.57297 3.74196 3.96335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267140 0.441541 -0.103382 0.421985 -0.026791 -0.030603 2 C 0.441541 5.466256 -0.041923 -0.103375 0.046067 -0.019613 3 C -0.103382 -0.041923 5.466143 0.441576 -0.019632 0.046073 4 C 0.421985 -0.103375 0.441576 5.267040 -0.030575 -0.026786 5 C -0.026791 0.046067 -0.019632 -0.030575 5.966623 0.187486 6 C -0.030603 -0.019613 0.046073 -0.026786 0.187486 5.966688 7 H -0.000014 0.000604 -0.009593 -0.005091 -0.024590 0.395167 8 H 0.003161 0.000028 0.397125 -0.036371 0.000445 -0.009906 9 H -0.036376 0.397130 0.000028 0.003160 -0.009909 0.000445 10 C 0.009936 -0.063640 0.263966 -0.105567 -0.002609 -0.015622 11 H -0.000264 0.002904 -0.042837 0.003842 0.000575 -0.004793 12 H 0.000163 0.003719 -0.053573 -0.001960 -0.000019 0.001203 13 C -0.105636 0.263935 -0.063620 0.009925 -0.015563 -0.002598 14 H 0.003846 -0.042814 0.002906 -0.000266 -0.004758 0.000568 15 H -0.001979 -0.053617 0.003717 0.000170 0.001201 -0.000019 16 H -0.034946 0.002528 -0.036919 0.404824 -0.000005 0.000892 17 H 0.404824 -0.036917 0.002528 -0.034948 0.000893 -0.000005 18 C 0.000028 -0.005681 0.001199 0.000285 0.145268 -0.075650 19 C 0.000286 0.001195 -0.005673 0.000024 -0.075605 0.145183 20 H -0.005094 -0.009594 0.000603 -0.000014 0.395173 -0.024582 21 O -0.000014 -0.000441 -0.000443 -0.000014 -0.104364 -0.104332 22 O 0.000031 -0.000236 0.000001 0.000002 -0.082095 0.003662 23 O 0.000002 0.000001 -0.000238 0.000030 0.003662 -0.082093 7 8 9 10 11 12 1 C -0.000014 0.003161 -0.036376 0.009936 -0.000264 0.000163 2 C 0.000604 0.000028 0.397130 -0.063640 0.002904 0.003719 3 C -0.009593 0.397125 0.000028 0.263966 -0.042837 -0.053573 4 C -0.005091 -0.036371 0.003160 -0.105567 0.003842 -0.001960 5 C -0.024590 0.000445 -0.009909 -0.002609 0.000575 -0.000019 6 C 0.395167 -0.009906 0.000445 -0.015622 -0.004793 0.001203 7 H 0.378481 0.000215 -0.000007 0.000206 0.000035 0.000002 8 H 0.000215 0.415126 0.000001 -0.033043 -0.000599 -0.000873 9 H -0.000007 0.000001 0.415086 0.002203 -0.000038 -0.000021 10 C 0.000206 -0.033043 0.002203 5.494871 0.380063 0.396827 11 H 0.000035 -0.000599 -0.000038 0.380063 0.457540 -0.025166 12 H 0.000002 -0.000873 -0.000021 0.396827 -0.025166 0.472130 13 C 0.000012 0.002203 -0.033027 0.219298 -0.032886 -0.043390 14 H -0.000008 -0.000038 -0.000604 -0.032867 -0.004041 0.001855 15 H 0.000001 -0.000021 -0.000866 -0.043400 0.001862 -0.006036 16 H 0.000138 -0.002021 -0.000032 0.001921 -0.000026 -0.000026 17 H 0.000000 -0.000032 -0.002021 -0.000001 0.000001 -0.000006 18 C 0.002258 -0.000021 0.000760 0.002126 -0.000186 0.000004 19 C -0.025848 0.000763 -0.000021 -0.018051 0.002811 0.000033 20 H -0.000122 -0.000007 0.000216 0.000012 -0.000008 0.000001 21 O 0.001394 0.000022 0.000022 0.000841 0.000608 0.000026 22 O -0.000003 0.000000 0.001406 0.000035 -0.000009 0.000000 23 O -0.000910 0.001403 0.000000 -0.002737 0.002988 -0.000020 13 14 15 16 17 18 1 C -0.105636 0.003846 -0.001979 -0.034946 0.404824 0.000028 2 C 0.263935 -0.042814 -0.053617 0.002528 -0.036917 -0.005681 3 C -0.063620 0.002906 0.003717 -0.036919 0.002528 0.001199 4 C 0.009925 -0.000266 0.000170 0.404824 -0.034948 0.000285 5 C -0.015563 -0.004758 0.001201 -0.000005 0.000893 0.145268 6 C -0.002598 0.000568 -0.000019 0.000892 -0.000005 -0.075650 7 H 0.000012 -0.000008 0.000001 0.000138 0.000000 0.002258 8 H 0.002203 -0.000038 -0.000021 -0.002021 -0.000032 -0.000021 9 H -0.033027 -0.000604 -0.000866 -0.000032 -0.002021 0.000760 10 C 0.219298 -0.032867 -0.043400 0.001921 -0.000001 0.002126 11 H -0.032886 -0.004041 0.001862 -0.000026 0.000001 -0.000186 12 H -0.043390 0.001855 -0.006036 -0.000026 -0.000006 0.000004 13 C 5.494908 0.380075 0.396850 -0.000001 0.001921 -0.018078 14 H 0.380075 0.457469 -0.025156 0.000001 -0.000026 0.002842 15 H 0.396850 -0.025156 0.472136 -0.000006 -0.000026 0.000035 16 H -0.000001 0.000001 -0.000006 0.422458 -0.001635 0.000002 17 H 0.001921 -0.000026 -0.000026 -0.001635 0.422456 -0.000020 18 C -0.018078 0.002842 0.000035 0.000002 -0.000020 4.406568 19 C 0.002131 -0.000182 0.000004 -0.000020 0.000002 -0.082168 20 H 0.000205 0.000034 0.000001 0.000000 0.000138 -0.025838 21 O 0.000847 0.000573 0.000026 0.000000 0.000000 0.185126 22 O -0.002749 0.003018 -0.000020 0.000000 0.000000 0.565211 23 O 0.000035 -0.000009 0.000000 0.000000 0.000000 -0.001274 19 20 21 22 23 1 C 0.000286 -0.005094 -0.000014 0.000031 0.000002 2 C 0.001195 -0.009594 -0.000441 -0.000236 0.000001 3 C -0.005673 0.000603 -0.000443 0.000001 -0.000238 4 C 0.000024 -0.000014 -0.000014 0.000002 0.000030 5 C -0.075605 0.395173 -0.104364 -0.082095 0.003662 6 C 0.145183 -0.024582 -0.104332 0.003662 -0.082093 7 H -0.025848 -0.000122 0.001394 -0.000003 -0.000910 8 H 0.000763 -0.000007 0.000022 0.000000 0.001403 9 H -0.000021 0.000216 0.000022 0.001406 0.000000 10 C -0.018051 0.000012 0.000841 0.000035 -0.002737 11 H 0.002811 -0.000008 0.000608 -0.000009 0.002988 12 H 0.000033 0.000001 0.000026 0.000000 -0.000020 13 C 0.002131 0.000205 0.000847 -0.002749 0.000035 14 H -0.000182 0.000034 0.000573 0.003018 -0.000009 15 H 0.000004 0.000001 0.000026 -0.000020 0.000000 16 H -0.000020 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000138 0.000000 0.000000 0.000000 18 C -0.082168 -0.025838 0.185126 0.565211 -0.001274 19 C 4.406803 0.002257 0.185035 -0.001272 0.565293 20 H 0.002257 0.378442 0.001394 -0.000912 -0.000003 21 O 0.185035 0.001394 8.639999 -0.045015 -0.045015 22 O -0.001272 -0.000912 -0.045015 8.142199 -0.000001 23 O 0.565293 -0.000003 -0.045015 -0.000001 8.142050 Mulliken atomic charges: 1 1 C -0.207841 2 C -0.248056 3 C -0.248030 4 C -0.207898 5 C -0.350878 6 C -0.350765 7 H 0.287675 8 H 0.262440 9 H 0.262467 10 C -0.454768 11 H 0.257624 12 H 0.255125 13 C -0.454796 14 H 0.257584 15 H 0.255144 16 H 0.242873 17 H 0.242873 18 C 0.897206 19 C 0.897018 20 H 0.287695 21 O -0.716276 22 O -0.583250 23 O -0.583165 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035032 2 C 0.014411 3 C 0.014410 4 C 0.034975 5 C -0.063183 6 C -0.063090 10 C 0.057981 13 C 0.057932 18 C 0.897206 19 C 0.897018 21 O -0.716276 22 O -0.583250 23 O -0.583165 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.5143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5117 Y= 0.0039 Z= -2.2071 Tot= 5.9372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0105 YY= -84.6372 ZZ= -70.1072 XY= -0.0025 XZ= -2.0888 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7589 YY= -4.3855 ZZ= 10.1444 XY= -0.0025 XZ= -2.0888 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5730 YYY= 0.0595 ZZZ= 1.6682 XYY= -30.7298 XXY= -0.0454 XXZ= -14.3765 XZZ= -0.5391 YZZ= -0.0050 YYZ= -5.9605 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6669 YYYY= -857.6074 ZZZZ= -408.7336 XXXY= -0.0961 XXXZ= 12.8979 YYYX= 0.0232 YYYZ= 0.0000 ZZZX= 7.5787 ZZZY= 0.0147 XXYY= -375.4460 XXZZ= -245.9329 YYZZ= -186.0721 XXYZ= -0.0233 YYXZ= 0.9514 ZZXY= 0.0064 N-N= 8.242860047648D+02 E-N=-3.065693071928D+03 KE= 6.044420732228D+02 1|1|UNPC-CHWS-LAP77|FTS|RHF|3-21G|C10H10O3|KEN10|30-Oct-2012|0||# opt= (ts,modredundant) freq rhf/3-21g scrf=check geom=connectivity||Title C ard Required||0,1|C,2.29182731,0.7094532751,-0.6606517725|C,1.36696278 5,1.3671037801,0.1068802946|C,1.3782475137,-1.3585081081,0.0977520186| C,2.2977884322,-0.6881320684,-0.6651399022|C,-0.3936838239,0.687611924 3,-1.1379081067|C,-0.3877912039,-0.6855058537,-1.1427800835|H,-0.07830 77891,-1.3151860644,-1.9417554328|H,1.2527588053,-2.4187176756,-0.0190 934031|H,1.2323813995,2.4269166013,-0.0031974772|C,0.9491992094,-0.781 2918264,1.4355240277|H,-0.0003932329,-1.1841945688,1.7519460427|H,1.68 11631416,-1.1259127043,2.158152463|C,0.9436735812,0.7775145779,1.44101 42354|H,-0.0083389517,1.1714855011,1.7614699915|H,1.6742435124,1.12220 03592,2.1650246752|H,2.8515785112,-1.2097745904,-1.4220067657|H,2.8409 557029,1.2406575122,-1.4142642985|C,-1.4437510389,1.1377017076,-0.1947 480569|C,-1.4344205526,-1.1512599387,-0.2034982606|H,-0.0897876971,1.3 256897093,-1.9323504822|O,-1.9660028469,-0.0111637595,0.400851266|O,-1 .826308239,2.2297185349,0.0881478243|O,-1.8083828582,-2.2483980148,0.0 708884529||Version=EM64W-G09RevC.01|State=1-A|HF=-605.6035912|RMSD=6.5 91e-009|RMSF=1.214e-005|Dipole=2.165073,0.0123505,-0.8766639|Quadrupol e=-4.2694002,-3.2604574,7.5298576,-0.0130329,1.598507,-0.036062|PG=C01 [X(C10H10O3)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 21:58:47 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlab\Module 3\dielsalder_guess_exo_1.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.29182731,0.7094532751,-0.6606517725 C,0,1.366962785,1.3671037801,0.1068802946 C,0,1.3782475137,-1.3585081081,0.0977520186 C,0,2.2977884322,-0.6881320684,-0.6651399022 C,0,-0.3936838239,0.6876119243,-1.1379081067 C,0,-0.3877912039,-0.6855058537,-1.1427800835 H,0,-0.0783077891,-1.3151860644,-1.9417554328 H,0,1.2527588053,-2.4187176756,-0.0190934031 H,0,1.2323813995,2.4269166013,-0.0031974772 C,0,0.9491992094,-0.7812918264,1.4355240277 H,0,-0.0003932329,-1.1841945688,1.7519460427 H,0,1.6811631416,-1.1259127043,2.158152463 C,0,0.9436735812,0.7775145779,1.4410142354 H,0,-0.0083389517,1.1714855011,1.7614699915 H,0,1.6742435124,1.1222003592,2.1650246752 H,0,2.8515785112,-1.2097745904,-1.4220067657 H,0,2.8409557029,1.2406575122,-1.4142642985 C,0,-1.4437510389,1.1377017076,-0.1947480569 C,0,-1.4344205526,-1.1512599387,-0.2034982606 H,0,-0.0897876971,1.3256897093,-1.9323504822 O,0,-1.9660028469,-0.0111637595,0.400851266 O,0,-1.826308239,2.2297185349,0.0881478243 O,0,-1.8083828582,-2.2483980148,0.0708884529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2608 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5188 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,6) 2.2607 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0731 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3731 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.4815 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0633 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0633 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.4814 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.079 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(10,13) 1.5588 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.079 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0848 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.3955 calculate D2E/DX2 analytically ! ! R23 R(18,22) 1.1912 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.3956 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.9927 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.0819 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 119.3768 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 94.1858 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.0574 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 119.5984 calculate D2E/DX2 analytically ! ! A7 A(5,2,9) 98.1965 calculate D2E/DX2 analytically ! ! A8 A(5,2,13) 98.6233 calculate D2E/DX2 analytically ! ! A9 A(9,2,13) 115.9883 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 94.1917 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.0584 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.6104 calculate D2E/DX2 analytically ! ! A13 A(6,3,8) 98.2157 calculate D2E/DX2 analytically ! ! A14 A(6,3,10) 98.5985 calculate D2E/DX2 analytically ! ! A15 A(8,3,10) 115.9751 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.9902 calculate D2E/DX2 analytically ! ! A17 A(1,4,16) 119.3765 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 120.0822 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 107.4074 calculate D2E/DX2 analytically ! ! A20 A(2,5,18) 96.3241 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 90.4836 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 108.0054 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 126.5981 calculate D2E/DX2 analytically ! ! A24 A(18,5,20) 119.7303 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 107.4034 calculate D2E/DX2 analytically ! ! A26 A(3,6,7) 90.4962 calculate D2E/DX2 analytically ! ! A27 A(3,6,19) 96.3382 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 126.5905 calculate D2E/DX2 analytically ! ! A29 A(5,6,19) 108.0056 calculate D2E/DX2 analytically ! ! A30 A(7,6,19) 119.7271 calculate D2E/DX2 analytically ! ! A31 A(3,10,11) 111.4076 calculate D2E/DX2 analytically ! ! A32 A(3,10,12) 105.9857 calculate D2E/DX2 analytically ! ! A33 A(3,10,13) 112.59 calculate D2E/DX2 analytically ! ! A34 A(11,10,12) 106.2521 calculate D2E/DX2 analytically ! ! A35 A(11,10,13) 111.6698 calculate D2E/DX2 analytically ! ! A36 A(12,10,13) 108.5258 calculate D2E/DX2 analytically ! ! A37 A(2,13,10) 112.5886 calculate D2E/DX2 analytically ! ! A38 A(2,13,14) 111.4105 calculate D2E/DX2 analytically ! ! A39 A(2,13,15) 105.9761 calculate D2E/DX2 analytically ! ! A40 A(10,13,14) 111.6722 calculate D2E/DX2 analytically ! ! A41 A(10,13,15) 108.5244 calculate D2E/DX2 analytically ! ! A42 A(14,13,15) 106.2588 calculate D2E/DX2 analytically ! ! A43 A(5,18,21) 106.6702 calculate D2E/DX2 analytically ! ! A44 A(5,18,22) 131.0987 calculate D2E/DX2 analytically ! ! A45 A(21,18,22) 122.2212 calculate D2E/DX2 analytically ! ! A46 A(6,19,21) 106.6687 calculate D2E/DX2 analytically ! ! A47 A(6,19,23) 131.1051 calculate D2E/DX2 analytically ! ! A48 A(21,19,23) 122.2163 calculate D2E/DX2 analytically ! ! A49 A(18,21,19) 110.193 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -67.4613 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -169.4378 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 34.9234 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 98.2632 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,9) -3.7133 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,13) -159.3521 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0242 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,16) 165.8396 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -165.8024 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,16) 0.013 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 57.8267 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,18) 168.9683 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,20) -71.0379 calculate D2E/DX2 analytically ! ! D14 D(9,2,5,6) 179.0203 calculate D2E/DX2 analytically ! ! D15 D(9,2,5,18) -69.8382 calculate D2E/DX2 analytically ! ! D16 D(9,2,5,20) 50.1557 calculate D2E/DX2 analytically ! ! D17 D(13,2,5,6) -62.9704 calculate D2E/DX2 analytically ! ! D18 D(13,2,5,18) 48.1712 calculate D2E/DX2 analytically ! ! D19 D(13,2,5,20) 168.165 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,10) -32.893 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,14) -159.2458 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,15) 85.5991 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,10) 66.9559 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,14) -59.397 calculate D2E/DX2 analytically ! ! D25 D(5,2,13,15) -174.5521 calculate D2E/DX2 analytically ! ! D26 D(9,2,13,10) 170.509 calculate D2E/DX2 analytically ! ! D27 D(9,2,13,14) 44.1562 calculate D2E/DX2 analytically ! ! D28 D(9,2,13,15) -70.9989 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) 67.4396 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,16) -98.2736 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,1) 169.4425 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,16) 3.7293 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) -34.9221 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,16) 159.3648 calculate D2E/DX2 analytically ! ! D35 D(4,3,6,5) -57.8573 calculate D2E/DX2 analytically ! ! D36 D(4,3,6,7) 71.0032 calculate D2E/DX2 analytically ! ! D37 D(4,3,6,19) -169.0035 calculate D2E/DX2 analytically ! ! D38 D(8,3,6,5) -179.0566 calculate D2E/DX2 analytically ! ! D39 D(8,3,6,7) -50.196 calculate D2E/DX2 analytically ! ! D40 D(8,3,6,19) 69.7973 calculate D2E/DX2 analytically ! ! D41 D(10,3,6,5) 62.9491 calculate D2E/DX2 analytically ! ! D42 D(10,3,6,7) -168.1904 calculate D2E/DX2 analytically ! ! D43 D(10,3,6,19) -48.1971 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,11) 159.1421 calculate D2E/DX2 analytically ! ! D45 D(4,3,10,12) -85.7068 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,13) 32.7937 calculate D2E/DX2 analytically ! ! D47 D(6,3,10,11) 59.2981 calculate D2E/DX2 analytically ! ! D48 D(6,3,10,12) 174.4493 calculate D2E/DX2 analytically ! ! D49 D(6,3,10,13) -67.0502 calculate D2E/DX2 analytically ! ! D50 D(8,3,10,11) -44.2601 calculate D2E/DX2 analytically ! ! D51 D(8,3,10,12) 70.8911 calculate D2E/DX2 analytically ! ! D52 D(8,3,10,13) -170.6084 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,3) 0.0181 calculate D2E/DX2 analytically ! ! D54 D(2,5,6,7) -104.1052 calculate D2E/DX2 analytically ! ! D55 D(2,5,6,19) 102.9345 calculate D2E/DX2 analytically ! ! D56 D(18,5,6,3) -102.8841 calculate D2E/DX2 analytically ! ! D57 D(18,5,6,7) 152.9926 calculate D2E/DX2 analytically ! ! D58 D(18,5,6,19) 0.0324 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) 104.1317 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,7) 0.0084 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,19) -152.9519 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,21) -106.6176 calculate D2E/DX2 analytically ! ! D63 D(2,5,18,22) 72.2292 calculate D2E/DX2 analytically ! ! D64 D(6,5,18,21) 4.0237 calculate D2E/DX2 analytically ! ! D65 D(6,5,18,22) -177.1294 calculate D2E/DX2 analytically ! ! D66 D(20,5,18,21) 159.1919 calculate D2E/DX2 analytically ! ! D67 D(20,5,18,22) -21.9612 calculate D2E/DX2 analytically ! ! D68 D(3,6,19,21) 106.5657 calculate D2E/DX2 analytically ! ! D69 D(3,6,19,23) -72.2808 calculate D2E/DX2 analytically ! ! D70 D(5,6,19,21) -4.0769 calculate D2E/DX2 analytically ! ! D71 D(5,6,19,23) 177.0766 calculate D2E/DX2 analytically ! ! D72 D(7,6,19,21) -159.2216 calculate D2E/DX2 analytically ! ! D73 D(7,6,19,23) 21.932 calculate D2E/DX2 analytically ! ! D74 D(3,10,13,2) 0.069 calculate D2E/DX2 analytically ! ! D75 D(3,10,13,14) 126.2812 calculate D2E/DX2 analytically ! ! D76 D(3,10,13,15) -116.9182 calculate D2E/DX2 analytically ! ! D77 D(11,10,13,2) -126.1383 calculate D2E/DX2 analytically ! ! D78 D(11,10,13,14) 0.0738 calculate D2E/DX2 analytically ! ! D79 D(11,10,13,15) 116.8744 calculate D2E/DX2 analytically ! ! D80 D(12,10,13,2) 117.0698 calculate D2E/DX2 analytically ! ! D81 D(12,10,13,14) -116.7181 calculate D2E/DX2 analytically ! ! D82 D(12,10,13,15) 0.0825 calculate D2E/DX2 analytically ! ! D83 D(5,18,21,19) -6.7322 calculate D2E/DX2 analytically ! ! D84 D(22,18,21,19) 174.295 calculate D2E/DX2 analytically ! ! D85 D(6,19,21,18) 6.7515 calculate D2E/DX2 analytically ! ! D86 D(23,19,21,18) -174.2758 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291827 0.709453 -0.660652 2 6 0 1.366963 1.367104 0.106880 3 6 0 1.378248 -1.358508 0.097752 4 6 0 2.297788 -0.688132 -0.665140 5 6 0 -0.393684 0.687612 -1.137908 6 6 0 -0.387791 -0.685506 -1.142780 7 1 0 -0.078308 -1.315186 -1.941755 8 1 0 1.252759 -2.418718 -0.019093 9 1 0 1.232381 2.426917 -0.003197 10 6 0 0.949199 -0.781292 1.435524 11 1 0 -0.000393 -1.184195 1.751946 12 1 0 1.681163 -1.125913 2.158152 13 6 0 0.943674 0.777515 1.441014 14 1 0 -0.008339 1.171486 1.761470 15 1 0 1.674244 1.122200 2.165025 16 1 0 2.851579 -1.209775 -1.422007 17 1 0 2.840956 1.240658 -1.414264 18 6 0 -1.443751 1.137702 -0.194748 19 6 0 -1.434421 -1.151260 -0.203498 20 1 0 -0.089788 1.325690 -1.932350 21 8 0 -1.966003 -0.011164 0.400851 22 8 0 -1.826308 2.229719 0.088148 23 8 0 -1.808383 -2.248398 0.070888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.384590 2.725651 0.000000 4 C 1.397605 2.384627 1.370023 0.000000 5 C 2.727677 2.260771 2.975433 3.059445 0.000000 6 C 3.059202 2.975570 2.260696 2.727725 1.373139 7 H 3.370153 3.671566 2.506595 2.769256 2.181016 8 H 3.358082 3.789638 1.073985 2.122355 3.689418 9 H 2.122346 1.073980 3.789579 3.358093 2.637582 10 C 2.901538 2.560356 1.518847 2.498031 3.253239 11 H 3.828943 3.329418 2.160415 3.371946 3.465486 12 H 3.418645 3.243697 2.095497 2.922817 4.296263 13 C 2.497829 1.518783 2.560430 2.901316 2.906449 14 H 3.372078 2.160414 3.330382 3.829469 2.964628 15 H 2.921681 2.095318 3.242706 3.417008 3.921040 16 H 2.139257 3.343932 2.121908 1.073146 3.769949 17 H 1.073150 2.121915 3.343856 2.139263 3.293194 18 C 3.788800 2.836145 3.778928 4.189756 1.481477 19 C 4.190008 3.779714 2.836337 3.789061 2.310347 20 H 2.769306 2.506452 3.671697 3.370730 1.063313 21 O 4.446931 3.618660 3.618179 4.446857 2.308301 22 O 4.453195 3.307784 4.810888 5.107785 2.435923 23 O 5.108401 4.812065 3.308661 4.453853 3.476020 6 7 8 9 10 6 C 0.000000 7 H 1.063315 0.000000 8 H 2.637821 2.585759 0.000000 9 H 3.689279 4.413530 4.845703 0.000000 10 C 2.905920 3.570270 2.211159 3.527423 0.000000 11 H 2.962804 3.696845 2.496201 4.200046 1.078971 12 H 3.920547 4.465513 2.568127 4.182754 1.084770 13 C 3.254108 4.106942 3.527513 2.211250 1.558826 14 H 3.468007 4.461200 4.201230 2.495906 2.199195 15 H 4.296669 5.087036 4.181641 2.568796 2.163595 16 H 3.293378 2.977496 2.446617 4.226150 3.459498 17 H 3.769432 3.915697 4.226097 2.446596 3.973451 18 C 2.310390 3.306528 4.466558 2.976651 3.473692 19 C 1.481422 2.210758 2.976808 4.467136 2.916319 20 H 2.181086 2.640917 4.414020 2.585046 4.106269 21 O 2.308308 3.278974 4.041423 4.041924 3.187797 22 O 3.476068 4.443238 5.576748 3.066401 4.311038 23 O 2.435920 2.813322 3.067196 5.577661 3.408649 11 12 13 14 15 11 H 0.000000 12 H 1.730905 0.000000 13 C 2.199146 2.163611 0.000000 14 H 2.355713 2.879204 1.078996 0.000000 15 H 2.880017 2.248134 1.084773 1.731002 0.000000 16 H 4.267127 3.767552 3.973199 4.897352 4.437456 17 H 4.896740 4.439362 3.459306 4.267148 3.766505 18 C 3.356204 4.519422 2.916376 2.426590 3.910327 19 C 2.425135 3.909591 3.475619 3.360053 4.521318 20 H 4.458873 5.087124 3.570452 3.697935 4.465613 21 O 2.658022 4.199118 3.189070 2.661276 4.200978 22 O 4.213905 5.277076 3.407630 2.687913 4.218279 23 O 2.688366 4.218243 4.313607 4.218273 5.279681 16 17 18 19 20 16 H 0.000000 17 H 2.450467 0.000000 18 C 5.046451 4.456067 0.000000 19 C 4.456229 5.046391 2.288997 0.000000 20 H 3.916716 2.977398 2.210841 3.306395 0.000000 21 O 5.288532 5.288530 1.395485 1.395578 3.278901 22 O 5.999442 5.001883 1.191168 3.416087 2.813394 23 O 5.002271 5.999628 3.416020 1.191154 4.443044 21 22 23 21 O 0.000000 22 O 2.266904 0.000000 23 O 2.266922 4.478186 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298190 -0.697050 -0.655026 2 6 0 -1.373571 -1.362164 0.106346 3 6 0 -1.371730 1.363485 0.107950 4 6 0 -2.297420 0.700554 -0.654010 5 6 0 0.385542 -0.686256 -1.142554 6 6 0 0.386261 0.686883 -1.142018 7 1 0 0.076756 1.321189 -1.937317 8 1 0 -1.241573 2.423531 -0.005220 9 1 0 -1.244533 -2.422171 -0.008405 10 6 0 -0.940339 0.778944 1.441783 11 1 0 0.012396 1.176021 1.756115 12 1 0 -1.667850 1.124234 2.168577 13 6 0 -0.942320 -0.779881 1.441139 14 1 0 0.009003 -1.179689 1.756370 15 1 0 -1.671760 -1.123896 2.166606 16 1 0 -2.851587 1.227835 -1.406683 17 1 0 -2.852767 -1.222632 -1.408591 18 6 0 1.437038 -1.145108 -0.205225 19 6 0 1.438727 1.143889 -0.204963 20 1 0 0.075520 -1.319728 -1.938313 21 8 0 1.967115 -0.001125 0.392855 22 8 0 1.815402 -2.240059 0.071907 23 8 0 1.819034 2.238125 0.072279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022828 0.9008649 0.6865734 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2860047648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: H:\3rdyearlab\Module 3\dielsalder_guess_exo_1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(RHF) = -605.603591186 A.U. after 1 cycles Convg = 0.1813D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.80D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.84D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.53D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.49D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.73D-13 2.60D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.48D-14 5.38D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 1.00D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-02 3.82D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-06 1.79D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-08 1.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.86D-11 9.58D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-13 6.59D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.63D-15 4.38D-09. Inverted reduced A of dimension 474 with in-core refinement. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04656 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84842 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51825 -0.51782 Alpha occ. eigenvalues -- -0.49787 -0.48473 -0.47218 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28731 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33925 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38935 0.40578 0.41113 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47680 0.49056 0.56539 0.57760 0.64790 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72614 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90477 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01705 1.03183 1.03628 Alpha virt. eigenvalues -- 1.07182 1.07854 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13161 1.16325 1.18562 1.21672 1.23287 Alpha virt. eigenvalues -- 1.26238 1.26631 1.29432 1.29753 1.30152 Alpha virt. eigenvalues -- 1.32038 1.33761 1.34171 1.35386 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43181 1.50880 1.54292 Alpha virt. eigenvalues -- 1.60818 1.64329 1.70217 1.76959 1.77251 Alpha virt. eigenvalues -- 1.82424 1.88871 1.90564 1.93184 1.93628 Alpha virt. eigenvalues -- 1.96264 1.96588 2.00681 2.02866 2.09144 Alpha virt. eigenvalues -- 2.14248 2.16489 2.32315 2.43094 2.51569 Alpha virt. eigenvalues -- 2.64003 3.29731 3.57297 3.74196 3.96335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267140 0.441541 -0.103382 0.421985 -0.026791 -0.030603 2 C 0.441541 5.466256 -0.041923 -0.103375 0.046067 -0.019613 3 C -0.103382 -0.041923 5.466143 0.441576 -0.019632 0.046073 4 C 0.421985 -0.103375 0.441576 5.267040 -0.030575 -0.026786 5 C -0.026791 0.046067 -0.019632 -0.030575 5.966623 0.187486 6 C -0.030603 -0.019613 0.046073 -0.026786 0.187486 5.966688 7 H -0.000014 0.000604 -0.009593 -0.005091 -0.024590 0.395167 8 H 0.003161 0.000028 0.397125 -0.036371 0.000445 -0.009906 9 H -0.036376 0.397130 0.000028 0.003160 -0.009909 0.000445 10 C 0.009936 -0.063640 0.263966 -0.105567 -0.002609 -0.015622 11 H -0.000264 0.002904 -0.042837 0.003842 0.000575 -0.004793 12 H 0.000163 0.003719 -0.053573 -0.001960 -0.000019 0.001203 13 C -0.105636 0.263935 -0.063620 0.009925 -0.015563 -0.002598 14 H 0.003846 -0.042814 0.002906 -0.000266 -0.004758 0.000568 15 H -0.001979 -0.053617 0.003717 0.000170 0.001201 -0.000019 16 H -0.034946 0.002528 -0.036919 0.404824 -0.000005 0.000892 17 H 0.404824 -0.036917 0.002528 -0.034948 0.000893 -0.000005 18 C 0.000028 -0.005681 0.001199 0.000285 0.145268 -0.075650 19 C 0.000286 0.001195 -0.005673 0.000024 -0.075605 0.145183 20 H -0.005094 -0.009594 0.000603 -0.000014 0.395173 -0.024582 21 O -0.000014 -0.000441 -0.000443 -0.000014 -0.104364 -0.104332 22 O 0.000031 -0.000236 0.000001 0.000002 -0.082095 0.003662 23 O 0.000002 0.000001 -0.000238 0.000030 0.003662 -0.082093 7 8 9 10 11 12 1 C -0.000014 0.003161 -0.036376 0.009936 -0.000264 0.000163 2 C 0.000604 0.000028 0.397130 -0.063640 0.002904 0.003719 3 C -0.009593 0.397125 0.000028 0.263966 -0.042837 -0.053573 4 C -0.005091 -0.036371 0.003160 -0.105567 0.003842 -0.001960 5 C -0.024590 0.000445 -0.009909 -0.002609 0.000575 -0.000019 6 C 0.395167 -0.009906 0.000445 -0.015622 -0.004793 0.001203 7 H 0.378481 0.000215 -0.000007 0.000206 0.000035 0.000002 8 H 0.000215 0.415126 0.000001 -0.033043 -0.000599 -0.000873 9 H -0.000007 0.000001 0.415086 0.002203 -0.000038 -0.000021 10 C 0.000206 -0.033043 0.002203 5.494871 0.380063 0.396827 11 H 0.000035 -0.000599 -0.000038 0.380063 0.457540 -0.025166 12 H 0.000002 -0.000873 -0.000021 0.396827 -0.025166 0.472130 13 C 0.000012 0.002203 -0.033027 0.219298 -0.032886 -0.043390 14 H -0.000008 -0.000038 -0.000604 -0.032867 -0.004041 0.001855 15 H 0.000001 -0.000021 -0.000866 -0.043400 0.001862 -0.006036 16 H 0.000138 -0.002021 -0.000032 0.001921 -0.000026 -0.000026 17 H 0.000000 -0.000032 -0.002021 -0.000001 0.000001 -0.000006 18 C 0.002258 -0.000021 0.000760 0.002126 -0.000186 0.000004 19 C -0.025848 0.000763 -0.000021 -0.018051 0.002811 0.000033 20 H -0.000122 -0.000007 0.000216 0.000012 -0.000008 0.000001 21 O 0.001394 0.000022 0.000022 0.000841 0.000608 0.000026 22 O -0.000003 0.000000 0.001406 0.000035 -0.000009 0.000000 23 O -0.000910 0.001403 0.000000 -0.002737 0.002988 -0.000020 13 14 15 16 17 18 1 C -0.105636 0.003846 -0.001979 -0.034946 0.404824 0.000028 2 C 0.263935 -0.042814 -0.053617 0.002528 -0.036917 -0.005681 3 C -0.063620 0.002906 0.003717 -0.036919 0.002528 0.001199 4 C 0.009925 -0.000266 0.000170 0.404824 -0.034948 0.000285 5 C -0.015563 -0.004758 0.001201 -0.000005 0.000893 0.145268 6 C -0.002598 0.000568 -0.000019 0.000892 -0.000005 -0.075650 7 H 0.000012 -0.000008 0.000001 0.000138 0.000000 0.002258 8 H 0.002203 -0.000038 -0.000021 -0.002021 -0.000032 -0.000021 9 H -0.033027 -0.000604 -0.000866 -0.000032 -0.002021 0.000760 10 C 0.219298 -0.032867 -0.043400 0.001921 -0.000001 0.002126 11 H -0.032886 -0.004041 0.001862 -0.000026 0.000001 -0.000186 12 H -0.043390 0.001855 -0.006036 -0.000026 -0.000006 0.000004 13 C 5.494907 0.380075 0.396850 -0.000001 0.001921 -0.018078 14 H 0.380075 0.457469 -0.025156 0.000001 -0.000026 0.002842 15 H 0.396850 -0.025156 0.472136 -0.000006 -0.000026 0.000035 16 H -0.000001 0.000001 -0.000006 0.422458 -0.001635 0.000002 17 H 0.001921 -0.000026 -0.000026 -0.001635 0.422456 -0.000020 18 C -0.018078 0.002842 0.000035 0.000002 -0.000020 4.406567 19 C 0.002131 -0.000182 0.000004 -0.000020 0.000002 -0.082168 20 H 0.000205 0.000034 0.000001 0.000000 0.000138 -0.025838 21 O 0.000847 0.000573 0.000026 0.000000 0.000000 0.185126 22 O -0.002749 0.003018 -0.000020 0.000000 0.000000 0.565211 23 O 0.000035 -0.000009 0.000000 0.000000 0.000000 -0.001274 19 20 21 22 23 1 C 0.000286 -0.005094 -0.000014 0.000031 0.000002 2 C 0.001195 -0.009594 -0.000441 -0.000236 0.000001 3 C -0.005673 0.000603 -0.000443 0.000001 -0.000238 4 C 0.000024 -0.000014 -0.000014 0.000002 0.000030 5 C -0.075605 0.395173 -0.104364 -0.082095 0.003662 6 C 0.145183 -0.024582 -0.104332 0.003662 -0.082093 7 H -0.025848 -0.000122 0.001394 -0.000003 -0.000910 8 H 0.000763 -0.000007 0.000022 0.000000 0.001403 9 H -0.000021 0.000216 0.000022 0.001406 0.000000 10 C -0.018051 0.000012 0.000841 0.000035 -0.002737 11 H 0.002811 -0.000008 0.000608 -0.000009 0.002988 12 H 0.000033 0.000001 0.000026 0.000000 -0.000020 13 C 0.002131 0.000205 0.000847 -0.002749 0.000035 14 H -0.000182 0.000034 0.000573 0.003018 -0.000009 15 H 0.000004 0.000001 0.000026 -0.000020 0.000000 16 H -0.000020 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000138 0.000000 0.000000 0.000000 18 C -0.082168 -0.025838 0.185126 0.565211 -0.001274 19 C 4.406802 0.002257 0.185035 -0.001272 0.565293 20 H 0.002257 0.378442 0.001394 -0.000912 -0.000003 21 O 0.185035 0.001394 8.639999 -0.045015 -0.045015 22 O -0.001272 -0.000912 -0.045015 8.142199 -0.000001 23 O 0.565293 -0.000003 -0.045015 -0.000001 8.142050 Mulliken atomic charges: 1 1 C -0.207841 2 C -0.248056 3 C -0.248030 4 C -0.207898 5 C -0.350878 6 C -0.350765 7 H 0.287675 8 H 0.262440 9 H 0.262467 10 C -0.454768 11 H 0.257624 12 H 0.255125 13 C -0.454796 14 H 0.257584 15 H 0.255144 16 H 0.242873 17 H 0.242873 18 C 0.897206 19 C 0.897018 20 H 0.287695 21 O -0.716276 22 O -0.583250 23 O -0.583165 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035032 2 C 0.014411 3 C 0.014410 4 C 0.034975 5 C -0.063183 6 C -0.063090 10 C 0.057981 13 C 0.057932 18 C 0.897206 19 C 0.897018 21 O -0.716276 22 O -0.583250 23 O -0.583165 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.094281 2 C -0.059629 3 C -0.059656 4 C -0.094266 5 C -0.090139 6 C -0.090278 7 H 0.039232 8 H 0.038198 9 H 0.038229 10 C 0.049064 11 H 0.028713 12 H 0.008268 13 C 0.049065 14 H 0.028689 15 H 0.008239 16 H 0.058592 17 H 0.058609 18 C 1.222213 19 C 1.222316 20 H 0.039247 21 O -0.869341 22 O -0.765548 23 O -0.765535 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035672 2 C -0.021400 3 C -0.021458 4 C -0.035675 5 C -0.050892 6 C -0.051046 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.086045 11 H 0.000000 12 H 0.000000 13 C 0.085992 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 1.222213 19 C 1.222316 20 H 0.000000 21 O -0.869341 22 O -0.765548 23 O -0.765535 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.5143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5117 Y= 0.0039 Z= -2.2071 Tot= 5.9372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0105 YY= -84.6372 ZZ= -70.1072 XY= -0.0025 XZ= -2.0888 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7589 YY= -4.3855 ZZ= 10.1444 XY= -0.0025 XZ= -2.0888 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5730 YYY= 0.0595 ZZZ= 1.6682 XYY= -30.7298 XXY= -0.0454 XXZ= -14.3765 XZZ= -0.5391 YZZ= -0.0050 YYZ= -5.9605 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6669 YYYY= -857.6075 ZZZZ= -408.7336 XXXY= -0.0961 XXXZ= 12.8979 YYYX= 0.0232 YYYZ= 0.0000 ZZZX= 7.5787 ZZZY= 0.0147 XXYY= -375.4460 XXZZ= -245.9329 YYZZ= -186.0721 XXYZ= -0.0233 YYXZ= 0.9514 ZZXY= 0.0064 N-N= 8.242860047648D+02 E-N=-3.065693071687D+03 KE= 6.044420734959D+02 Exact polarizability: 102.630 0.012 111.382 5.204 0.006 74.904 Approx polarizability: 99.855 0.018 122.585 7.900 0.011 70.674 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.4585 -1.3154 -0.0007 -0.0004 -0.0001 1.1336 Low frequencies --- 1.3336 42.4576 131.3934 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -647.4585 42.4576 131.3934 Red. masses -- 7.8757 4.4557 6.9176 Frc consts -- 1.9452 0.0047 0.0704 IR Inten -- 67.5250 0.5147 0.0051 Raman Activ -- 123.0456 0.4901 3.1637 Depolar (P) -- 0.5615 0.7500 0.7500 Depolar (U) -- 0.7192 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 2 6 0.33 0.09 -0.17 0.11 0.04 0.11 -0.19 0.04 0.06 3 6 0.33 -0.09 -0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 4 6 -0.04 -0.10 -0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 5 6 -0.29 -0.11 0.23 -0.02 0.02 -0.03 0.02 -0.15 0.03 6 6 -0.29 0.11 0.23 0.02 0.02 0.03 -0.02 -0.15 -0.04 7 1 0.21 -0.04 -0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 8 1 0.13 -0.06 -0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 9 1 0.13 0.06 -0.07 0.17 0.04 0.20 -0.35 0.02 0.09 10 6 0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 11 1 -0.02 -0.01 0.10 -0.18 0.35 -0.02 0.03 -0.01 0.07 12 1 -0.10 0.03 -0.13 -0.19 0.14 -0.11 -0.01 0.08 -0.09 13 6 0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 14 1 -0.02 0.01 0.10 0.18 0.34 0.03 -0.03 -0.01 -0.07 15 1 -0.10 -0.03 -0.13 0.19 0.14 0.11 0.01 0.08 0.09 16 1 -0.21 0.00 0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 17 1 -0.21 0.00 0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 18 6 -0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 19 6 -0.03 0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 20 1 0.21 0.04 -0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 21 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 22 8 0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 23 8 0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 4 5 6 A A A Frequencies -- 155.0198 192.6615 230.1013 Red. masses -- 8.9876 13.6428 5.5492 Frc consts -- 0.1273 0.2984 0.1731 IR Inten -- 6.3347 0.2302 0.8706 Raman Activ -- 1.5741 0.1593 2.2022 Depolar (P) -- 0.4317 0.7498 0.7500 Depolar (U) -- 0.6030 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.05 0.07 0.00 0.03 -0.10 -0.10 0.09 2 6 0.18 0.00 -0.02 0.08 0.00 0.01 -0.23 -0.13 0.19 3 6 0.17 0.00 -0.02 0.08 0.00 0.01 0.23 -0.13 -0.19 4 6 0.12 0.00 0.05 0.07 0.00 0.03 0.10 -0.10 -0.09 5 6 0.05 0.00 -0.19 0.02 0.00 -0.10 0.04 0.12 -0.06 6 6 0.05 0.00 -0.19 0.02 0.00 -0.10 -0.04 0.12 0.06 7 1 0.05 0.02 -0.17 0.09 0.00 -0.13 0.08 0.15 0.02 8 1 0.20 -0.01 -0.04 0.08 0.00 0.01 0.25 -0.14 -0.22 9 1 0.20 0.01 -0.04 0.08 0.00 0.00 -0.25 -0.14 0.23 10 6 0.23 0.00 -0.03 0.12 0.00 0.00 0.08 -0.05 -0.09 11 1 0.22 0.02 -0.04 0.12 -0.02 0.01 0.09 -0.13 -0.04 12 1 0.24 -0.01 -0.02 0.12 -0.01 0.00 0.05 0.10 -0.20 13 6 0.23 0.00 -0.03 0.12 0.00 0.00 -0.08 -0.05 0.09 14 1 0.22 -0.02 -0.04 0.12 0.02 0.01 -0.09 -0.12 0.04 15 1 0.24 0.01 -0.02 0.12 0.00 0.00 -0.05 0.10 0.20 16 1 0.07 0.00 0.08 0.06 0.00 0.04 0.16 -0.12 -0.15 17 1 0.07 0.00 0.08 0.05 0.00 0.04 -0.16 -0.12 0.15 18 6 -0.12 -0.01 -0.03 -0.13 0.01 0.04 -0.04 0.07 -0.06 19 6 -0.12 0.01 -0.03 -0.13 -0.01 0.04 0.04 0.07 0.06 20 1 0.05 -0.01 -0.17 0.09 0.00 -0.13 -0.08 0.15 -0.02 21 8 -0.11 0.00 -0.04 -0.60 0.00 0.50 0.00 0.05 0.00 22 8 -0.33 -0.02 0.20 0.15 0.04 -0.23 -0.10 0.05 -0.06 23 8 -0.33 0.02 0.19 0.15 -0.04 -0.23 0.10 0.05 0.06 7 8 9 A A A Frequencies -- 263.2997 265.2095 403.2635 Red. masses -- 1.9113 3.7185 3.4725 Frc consts -- 0.0781 0.1541 0.3327 IR Inten -- 0.0348 3.6548 5.7810 Raman Activ -- 0.8110 4.9040 12.1949 Depolar (P) -- 0.7498 0.7459 0.4464 Depolar (U) -- 0.8570 0.8545 0.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.04 0.20 0.01 -0.07 -0.08 0.00 0.13 2 6 0.05 0.00 0.00 0.06 0.00 0.09 0.10 0.02 -0.04 3 6 -0.04 0.00 0.01 0.07 0.00 0.09 0.10 -0.02 -0.04 4 6 -0.04 -0.04 0.03 0.21 0.00 -0.08 -0.08 0.00 0.13 5 6 -0.02 0.00 0.01 -0.03 0.00 -0.02 0.09 -0.01 -0.15 6 6 0.01 0.00 -0.02 -0.03 0.00 -0.01 0.09 0.01 -0.15 7 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 -0.17 8 1 -0.10 0.01 0.00 0.11 -0.01 0.11 0.16 -0.03 -0.08 9 1 0.11 0.01 0.01 0.09 0.00 0.11 0.16 0.03 -0.08 10 6 0.15 0.03 -0.04 -0.15 0.00 0.17 -0.15 0.01 0.05 11 1 0.29 -0.13 -0.28 -0.20 0.00 0.30 -0.20 0.00 0.25 12 1 0.40 0.23 0.11 -0.28 -0.01 0.04 -0.32 0.01 -0.13 13 6 -0.17 0.03 0.06 -0.12 0.00 0.15 -0.15 -0.01 0.05 14 1 -0.31 -0.12 0.31 -0.13 0.03 0.24 -0.20 0.00 0.25 15 1 -0.42 0.23 -0.11 -0.19 -0.04 0.06 -0.32 -0.01 -0.13 16 1 -0.09 -0.04 0.07 0.40 0.00 -0.22 -0.21 -0.01 0.22 17 1 0.13 -0.04 -0.10 0.37 0.01 -0.20 -0.21 0.01 0.22 18 6 0.00 0.00 0.00 -0.03 0.00 -0.05 0.03 0.00 -0.06 19 6 0.00 0.00 -0.01 -0.03 0.00 -0.05 0.03 0.00 -0.06 20 1 0.00 0.00 0.01 -0.05 0.00 -0.01 0.10 0.00 -0.17 21 8 0.00 -0.01 0.00 -0.01 0.00 -0.05 -0.05 0.00 -0.04 22 8 0.02 -0.01 -0.05 -0.06 -0.01 -0.07 0.06 0.04 0.07 23 8 -0.03 0.00 0.04 -0.05 0.02 -0.08 0.06 -0.04 0.07 10 11 12 A A A Frequencies -- 436.1790 483.7798 588.0912 Red. masses -- 8.3106 6.0041 4.1033 Frc consts -- 0.9316 0.8279 0.8361 IR Inten -- 11.0837 0.3530 0.2500 Raman Activ -- 1.5548 10.4192 5.7853 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.10 -0.02 0.02 0.08 0.20 0.14 0.00 2 6 0.07 0.00 -0.06 0.05 0.00 0.02 0.02 0.03 0.15 3 6 0.07 0.00 -0.06 -0.05 0.00 -0.02 -0.01 0.03 -0.15 4 6 -0.07 0.01 0.10 0.02 0.02 -0.08 -0.20 0.14 0.00 5 6 0.18 0.03 0.07 -0.24 -0.04 0.27 0.02 0.03 -0.02 6 6 0.18 -0.03 0.07 0.24 -0.04 -0.27 -0.02 0.03 0.02 7 1 0.23 0.01 0.08 0.21 -0.19 -0.38 0.04 0.06 0.02 8 1 0.15 -0.02 -0.12 0.03 -0.01 0.03 0.04 0.05 0.07 9 1 0.15 0.02 -0.12 -0.03 -0.01 -0.03 -0.03 0.05 -0.07 10 6 -0.07 0.01 -0.02 -0.03 -0.11 -0.04 -0.03 -0.15 -0.16 11 1 -0.11 0.00 0.11 -0.06 -0.06 -0.03 -0.08 -0.09 -0.11 12 1 -0.17 -0.01 -0.12 -0.06 -0.12 -0.06 -0.09 -0.09 -0.25 13 6 -0.07 -0.01 -0.02 0.03 -0.11 0.04 0.03 -0.15 0.16 14 1 -0.11 0.00 0.11 0.06 -0.06 0.03 0.08 -0.09 0.11 15 1 -0.17 0.01 -0.12 0.06 -0.12 0.06 0.09 -0.09 0.25 16 1 -0.20 -0.01 0.18 0.05 -0.03 -0.13 -0.47 0.06 0.14 17 1 -0.20 0.01 0.18 -0.05 -0.03 0.13 0.47 0.06 -0.14 18 6 0.07 -0.01 0.08 -0.13 0.07 0.14 0.02 -0.02 -0.01 19 6 0.07 0.01 0.08 0.13 0.07 -0.14 -0.02 -0.02 0.01 20 1 0.23 -0.01 0.07 -0.21 -0.19 0.38 -0.04 0.06 -0.02 21 8 0.19 0.00 0.22 0.00 0.06 0.00 0.00 -0.03 0.00 22 8 -0.22 -0.20 -0.24 -0.03 0.04 -0.14 0.02 -0.02 0.03 23 8 -0.22 0.20 -0.24 0.03 0.04 0.14 -0.02 -0.02 -0.03 13 14 15 A A A Frequencies -- 619.3994 635.2576 648.8660 Red. masses -- 3.0790 5.8163 4.5377 Frc consts -- 0.6960 1.3829 1.1256 IR Inten -- 0.5116 0.0775 11.1603 Raman Activ -- 3.9482 16.4124 1.2369 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.18 -0.15 0.04 -0.18 -0.02 0.06 0.12 2 6 0.12 0.04 -0.02 -0.03 0.30 0.02 0.08 0.04 0.00 3 6 -0.12 0.04 0.02 -0.03 -0.30 0.02 -0.08 0.04 0.00 4 6 0.09 0.04 -0.18 -0.15 -0.03 -0.18 0.03 0.06 -0.12 5 6 -0.05 0.07 -0.05 0.06 -0.03 -0.05 0.20 -0.12 0.01 6 6 0.05 0.07 0.05 0.06 0.02 -0.05 -0.20 -0.12 -0.01 7 1 0.11 0.19 0.13 0.11 0.00 -0.10 -0.36 -0.28 -0.08 8 1 -0.02 0.03 0.05 -0.10 -0.28 0.14 0.02 0.03 0.03 9 1 0.02 0.03 -0.05 -0.10 0.28 0.14 -0.02 0.03 -0.03 10 6 0.00 -0.07 -0.04 0.07 -0.06 0.20 -0.01 -0.05 -0.03 11 1 0.07 -0.10 -0.22 0.11 0.02 -0.05 0.04 -0.07 -0.16 12 1 0.18 -0.04 0.12 0.16 0.12 0.22 0.12 -0.02 0.08 13 6 0.00 -0.07 0.04 0.07 0.06 0.20 0.01 -0.05 0.03 14 1 -0.07 -0.10 0.22 0.11 -0.02 -0.05 -0.04 -0.07 0.16 15 1 -0.18 -0.04 -0.12 0.16 -0.12 0.22 -0.12 -0.02 -0.08 16 1 0.28 -0.06 -0.39 -0.08 0.20 -0.06 0.13 -0.01 -0.25 17 1 -0.28 -0.06 0.39 -0.08 -0.20 -0.06 -0.13 -0.01 0.25 18 6 -0.01 -0.05 -0.06 0.06 -0.05 -0.05 0.15 0.09 0.05 19 6 0.01 -0.05 0.05 0.06 0.05 -0.05 -0.15 0.09 -0.05 20 1 -0.11 0.19 -0.13 0.12 0.00 -0.10 0.36 -0.28 0.08 21 8 0.00 -0.06 0.00 -0.03 0.00 0.03 0.00 0.10 0.00 22 8 0.06 0.01 0.07 -0.01 -0.07 0.01 -0.12 -0.05 -0.09 23 8 -0.06 0.01 -0.07 -0.01 0.07 0.02 0.12 -0.05 0.09 16 17 18 A A A Frequencies -- 685.7568 791.5221 810.4100 Red. masses -- 10.5904 8.3396 3.4181 Frc consts -- 2.9343 3.0784 1.3227 IR Inten -- 1.7401 20.7569 3.5085 Raman Activ -- 10.3110 0.4392 5.9832 Depolar (P) -- 0.1274 0.7500 0.3474 Depolar (U) -- 0.2260 0.8571 0.5156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.03 2 6 0.02 0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 0.02 3 6 0.02 -0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 0.02 4 6 -0.05 0.00 -0.03 0.04 -0.03 0.01 0.05 -0.02 -0.03 5 6 0.00 0.05 -0.05 0.12 0.35 0.15 -0.04 -0.03 0.02 6 6 0.00 -0.05 -0.05 -0.12 0.35 -0.15 -0.04 0.03 0.02 7 1 0.20 0.21 0.08 -0.03 0.30 -0.24 -0.06 0.03 0.03 8 1 0.13 -0.13 -0.05 -0.11 0.03 0.06 -0.37 0.14 0.25 9 1 0.13 0.13 -0.05 0.11 0.03 -0.06 -0.37 -0.14 0.25 10 6 0.02 -0.02 0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 11 1 0.00 0.06 0.04 -0.01 0.01 0.09 0.02 -0.09 -0.07 12 1 -0.01 0.01 0.01 -0.07 -0.01 -0.05 0.04 0.05 0.04 13 6 0.02 0.02 0.05 -0.01 0.00 -0.01 -0.03 0.01 0.00 14 1 0.00 -0.06 0.04 0.01 0.00 -0.09 0.03 0.09 -0.07 15 1 -0.01 -0.01 0.01 0.07 -0.01 0.05 0.04 -0.05 0.04 16 1 0.03 0.06 -0.04 0.07 -0.01 0.01 -0.30 0.00 0.25 17 1 0.03 -0.06 -0.04 -0.06 -0.01 -0.01 -0.30 0.00 0.25 18 6 -0.03 0.36 0.06 0.13 -0.04 0.28 0.20 0.05 -0.19 19 6 -0.03 -0.36 0.06 -0.13 -0.04 -0.28 0.20 -0.05 -0.19 20 1 0.20 -0.21 0.08 0.03 0.30 0.24 -0.06 -0.03 0.03 21 8 0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 0.13 22 8 -0.10 0.39 -0.09 0.08 -0.21 0.01 -0.06 0.02 0.04 23 8 -0.10 -0.39 -0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 19 20 21 A A A Frequencies -- 819.3693 847.7620 861.3023 Red. masses -- 1.4510 6.5410 3.5398 Frc consts -- 0.5740 2.7698 1.5472 IR Inten -- 131.2178 1.6506 12.2161 Raman Activ -- 7.8577 10.2417 16.5734 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3616 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.05 -0.04 -0.04 -0.02 -0.07 -0.01 -0.04 2 6 -0.01 -0.04 -0.01 -0.02 0.04 0.01 -0.03 -0.14 -0.10 3 6 -0.01 0.04 -0.01 0.02 0.04 -0.01 -0.03 0.14 -0.10 4 6 0.04 -0.02 -0.05 0.04 -0.04 0.02 -0.07 0.01 -0.04 5 6 0.02 -0.02 -0.03 -0.14 0.02 0.17 -0.02 -0.01 0.00 6 6 0.02 0.02 -0.03 0.14 0.02 -0.17 -0.02 0.01 0.00 7 1 0.29 -0.01 -0.16 0.33 0.03 -0.25 0.10 -0.03 -0.09 8 1 -0.37 0.12 0.21 -0.16 0.07 0.04 0.07 0.11 -0.40 9 1 -0.37 -0.11 0.21 0.16 0.07 -0.04 0.07 -0.11 -0.40 10 6 0.02 0.00 0.04 0.04 -0.01 0.00 0.05 0.21 0.17 11 1 -0.02 0.05 0.10 0.00 -0.04 0.16 0.09 0.21 0.09 12 1 -0.04 -0.01 -0.02 -0.04 -0.01 -0.08 0.06 0.17 0.20 13 6 0.02 0.00 0.04 -0.04 -0.01 0.00 0.05 -0.21 0.17 14 1 -0.02 -0.05 0.10 0.00 -0.04 -0.16 0.08 -0.21 0.09 15 1 -0.04 0.01 -0.02 0.04 -0.01 0.08 0.06 -0.17 0.19 16 1 -0.31 0.04 0.25 -0.05 -0.01 0.11 0.05 -0.11 -0.21 17 1 -0.31 -0.04 0.25 0.05 -0.01 -0.11 0.05 0.11 -0.21 18 6 -0.07 -0.01 0.06 0.33 0.03 -0.27 0.03 0.00 -0.02 19 6 -0.07 0.01 0.06 -0.33 0.03 0.26 0.03 0.00 -0.02 20 1 0.29 0.01 -0.16 -0.33 0.03 0.25 0.10 0.03 -0.09 21 8 0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 22 8 0.01 0.00 -0.02 -0.07 -0.04 0.07 -0.01 0.00 0.01 23 8 0.01 0.00 -0.02 0.07 -0.04 -0.07 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 897.2848 926.2155 937.8726 Red. masses -- 1.1943 7.1332 1.7698 Frc consts -- 0.5665 3.6054 0.9172 IR Inten -- 4.4086 1.1647 0.9706 Raman Activ -- 10.1634 4.0363 16.0259 Depolar (P) -- 0.4460 0.5378 0.7500 Depolar (U) -- 0.6169 0.6994 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.08 -0.05 0.02 2 6 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.02 0.12 0.05 3 6 0.01 0.02 0.00 0.01 0.01 -0.03 0.03 0.11 -0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.08 -0.05 -0.02 5 6 -0.01 -0.02 -0.02 0.27 0.03 0.28 0.05 -0.02 -0.01 6 6 -0.01 0.02 -0.02 0.27 -0.03 0.28 -0.05 -0.02 0.01 7 1 0.24 -0.02 -0.16 0.15 -0.14 0.27 0.09 -0.09 -0.10 8 1 0.04 0.02 0.00 0.08 -0.01 -0.07 -0.50 0.21 0.20 9 1 0.04 -0.02 0.01 0.09 0.01 -0.07 0.50 0.21 -0.20 10 6 -0.07 -0.02 0.00 -0.03 0.01 0.02 0.04 -0.04 0.01 11 1 0.15 -0.34 -0.28 0.07 -0.11 -0.11 0.01 -0.09 0.17 12 1 0.27 0.26 0.21 0.11 0.14 0.10 -0.06 -0.09 -0.07 13 6 -0.07 0.02 0.00 -0.03 -0.01 0.02 -0.04 -0.04 -0.01 14 1 0.15 0.34 -0.28 0.07 0.11 -0.11 -0.01 -0.09 -0.17 15 1 0.27 -0.26 0.21 0.11 -0.14 0.10 0.06 -0.09 0.07 16 1 0.05 -0.06 -0.05 -0.19 0.03 0.13 -0.16 -0.06 0.14 17 1 0.05 0.06 -0.05 -0.19 -0.03 0.13 0.16 -0.06 -0.14 18 6 -0.01 0.00 0.01 -0.01 0.06 -0.06 -0.05 -0.01 0.00 19 6 -0.01 0.00 0.01 -0.01 -0.06 -0.06 0.05 -0.01 0.00 20 1 0.24 0.02 -0.16 0.15 0.14 0.27 -0.09 -0.09 0.10 21 8 0.02 0.00 0.01 -0.28 0.00 -0.27 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 -0.05 0.09 -0.03 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 952.8325 973.8799 1009.8713 Red. masses -- 2.3857 1.2461 7.6785 Frc consts -- 1.2761 0.6963 4.6138 IR Inten -- 3.4020 21.5537 101.6876 Raman Activ -- 1.4835 23.3044 0.1505 Depolar (P) -- 0.7500 0.5494 0.7500 Depolar (U) -- 0.8571 0.7092 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 2 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 0.03 0.02 3 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 4 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 5 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 6 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.14 -0.04 0.14 7 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 8 1 0.22 0.02 -0.33 -0.09 0.00 0.07 -0.05 0.04 0.01 9 1 -0.22 0.02 0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 10 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 11 1 0.11 -0.21 0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 12 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 13 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 -0.01 -0.01 -0.01 14 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 15 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 16 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 17 1 0.12 -0.20 0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 18 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 19 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 20 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 -0.27 0.25 -0.33 21 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1066.0805 1067.3506 1097.1518 Red. masses -- 2.6861 1.7618 2.2158 Frc consts -- 1.7987 1.1826 1.5715 IR Inten -- 7.1973 4.7284 22.3255 Raman Activ -- 10.1492 14.9334 2.8559 Depolar (P) -- 0.2238 0.7497 0.7500 Depolar (U) -- 0.3657 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.08 -0.02 -0.04 -0.04 -0.02 0.05 0.15 2 6 -0.01 0.14 -0.01 0.00 0.07 0.02 -0.01 -0.11 0.02 3 6 -0.01 -0.13 -0.01 0.00 0.07 -0.02 0.01 -0.11 -0.02 4 6 0.08 -0.12 0.08 0.02 -0.03 0.03 0.02 0.05 -0.15 5 6 0.01 -0.01 -0.01 -0.10 -0.03 -0.03 -0.05 -0.01 -0.01 6 6 0.02 0.01 -0.01 0.09 -0.03 0.03 0.05 -0.01 0.01 7 1 -0.10 0.09 0.11 -0.41 0.18 0.41 -0.14 0.10 0.18 8 1 -0.43 -0.10 -0.13 0.04 0.06 -0.13 -0.18 -0.07 0.19 9 1 -0.43 0.11 -0.12 -0.03 0.05 0.14 0.18 -0.06 -0.19 10 6 -0.04 0.16 -0.05 0.04 -0.03 -0.03 0.02 0.04 0.08 11 1 0.00 0.20 -0.21 -0.01 -0.05 0.17 0.04 0.05 0.03 12 1 0.02 0.25 -0.03 -0.09 -0.08 -0.14 0.00 0.07 0.06 13 6 -0.04 -0.16 -0.05 -0.04 -0.02 0.03 -0.02 0.04 -0.08 14 1 0.00 -0.20 -0.22 0.01 -0.04 -0.17 -0.03 0.05 -0.03 15 1 0.03 -0.25 -0.02 0.09 -0.07 0.14 0.00 0.07 -0.05 16 1 0.11 -0.13 0.07 0.07 -0.07 -0.03 -0.46 0.12 0.26 17 1 0.11 0.13 0.07 -0.07 -0.08 0.03 0.46 0.12 -0.26 18 6 -0.01 0.00 0.02 0.06 0.05 0.07 0.04 0.03 0.03 19 6 -0.01 0.00 0.01 -0.06 0.05 -0.07 -0.04 0.03 -0.03 20 1 -0.08 -0.08 0.09 0.41 0.18 -0.41 0.14 0.10 -0.18 21 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.5197 1149.1010 1161.0259 Red. masses -- 1.4135 1.5519 2.1286 Frc consts -- 1.0382 1.2074 1.6905 IR Inten -- 2.4918 0.1713 27.5639 Raman Activ -- 2.0269 0.2576 0.7480 Depolar (P) -- 0.6951 0.7500 0.7490 Depolar (U) -- 0.8201 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 -0.09 -0.04 0.00 -0.03 -0.02 -0.03 2 6 -0.04 0.03 0.07 0.01 0.06 0.00 -0.02 0.02 0.02 3 6 -0.04 -0.03 0.07 -0.01 0.06 0.01 0.02 0.02 -0.02 4 6 0.05 0.01 -0.04 0.09 -0.04 0.00 0.03 -0.02 0.03 5 6 -0.02 0.02 0.01 0.01 0.02 0.04 -0.03 -0.04 -0.10 6 6 -0.03 -0.02 0.01 -0.01 0.02 -0.04 0.03 -0.04 0.10 7 1 0.14 -0.22 -0.21 -0.23 0.00 0.03 0.56 0.06 -0.03 8 1 0.39 -0.11 -0.15 0.28 0.00 -0.20 -0.01 0.02 -0.04 9 1 0.39 0.11 -0.15 -0.28 0.00 0.20 0.00 0.02 0.04 10 6 -0.02 0.06 -0.03 -0.08 -0.02 -0.02 -0.09 -0.01 0.00 11 1 -0.03 0.15 -0.11 0.00 -0.07 -0.21 0.02 -0.09 -0.22 12 1 0.01 -0.01 0.03 0.12 0.01 0.16 0.13 0.05 0.18 13 6 -0.02 -0.06 -0.03 0.08 -0.02 0.02 0.09 -0.01 0.00 14 1 -0.03 -0.15 -0.11 0.00 -0.07 0.21 -0.02 -0.09 0.23 15 1 0.01 0.01 0.03 -0.12 0.01 -0.16 -0.13 0.05 -0.18 16 1 -0.23 0.14 0.27 -0.30 0.03 0.34 -0.02 0.03 0.11 17 1 -0.23 -0.14 0.27 0.30 0.03 -0.34 0.02 0.03 -0.11 18 6 0.00 -0.01 -0.02 -0.02 -0.02 -0.03 0.08 0.07 0.10 19 6 0.00 0.01 -0.02 0.02 -0.02 0.03 -0.08 0.08 -0.10 20 1 0.14 0.22 -0.21 0.23 0.00 -0.03 -0.57 0.07 0.03 21 8 0.02 0.00 0.02 0.00 0.02 0.00 0.00 -0.07 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1166.1528 1182.1476 1189.0768 Red. masses -- 1.5247 1.5742 1.6790 Frc consts -- 1.2216 1.2962 1.3987 IR Inten -- 27.6749 15.3909 2.5803 Raman Activ -- 29.1361 1.6039 8.9093 Depolar (P) -- 0.2226 0.7500 0.4797 Depolar (U) -- 0.3642 0.8571 0.6483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 -0.03 -0.02 0.05 -0.06 -0.10 -0.01 2 6 0.02 -0.01 0.05 0.07 0.01 -0.07 0.07 0.00 0.02 3 6 0.02 0.01 0.05 -0.07 0.01 0.07 0.07 0.00 0.02 4 6 -0.02 0.04 -0.03 0.03 -0.01 -0.05 -0.06 0.10 -0.01 5 6 -0.02 -0.08 -0.03 0.03 0.00 -0.04 0.02 0.03 0.01 6 6 -0.02 0.08 -0.03 -0.03 0.00 0.04 0.02 -0.03 0.01 7 1 0.20 0.54 0.24 0.28 -0.04 -0.12 -0.14 -0.24 -0.09 8 1 0.16 0.01 0.14 0.34 -0.07 -0.20 -0.14 0.07 0.38 9 1 0.16 -0.01 0.14 -0.34 -0.07 0.20 -0.13 -0.07 0.38 10 6 -0.01 0.05 -0.03 0.10 0.00 -0.03 -0.01 0.09 -0.03 11 1 -0.01 0.10 -0.08 -0.04 0.11 0.24 0.01 0.04 -0.05 12 1 0.02 0.02 0.02 -0.16 -0.09 -0.23 -0.01 0.24 -0.09 13 6 -0.01 -0.05 -0.03 -0.10 0.00 0.03 -0.01 -0.09 -0.03 14 1 -0.01 -0.10 -0.08 0.04 0.11 -0.24 0.01 -0.04 -0.04 15 1 0.02 -0.02 0.02 0.16 -0.09 0.23 -0.01 -0.24 -0.09 16 1 -0.01 0.14 0.03 -0.19 0.02 0.14 0.19 0.33 -0.04 17 1 -0.01 -0.14 0.03 0.20 0.02 -0.14 0.19 -0.33 -0.04 18 6 0.04 0.02 0.04 0.00 0.01 0.02 -0.02 -0.01 -0.01 19 6 0.04 -0.02 0.04 0.00 0.01 -0.02 -0.02 0.01 -0.01 20 1 0.20 -0.54 0.24 -0.28 -0.04 0.12 -0.13 0.24 -0.09 21 8 -0.04 0.00 -0.04 0.00 -0.01 0.00 0.02 0.00 0.02 22 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 23 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1294.3754 1303.3085 1317.4796 Red. masses -- 1.2204 2.0996 1.5838 Frc consts -- 1.2046 2.1013 1.6197 IR Inten -- 1.1539 221.7033 114.3068 Raman Activ -- 9.8188 61.3053 10.7895 Depolar (P) -- 0.7500 0.2227 0.2194 Depolar (U) -- 0.8571 0.3643 0.3598 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 0.03 -0.05 0.02 0.00 -0.02 0.00 2 6 -0.05 0.04 -0.05 -0.02 0.02 -0.03 -0.02 0.00 0.01 3 6 0.05 0.04 0.05 -0.02 -0.02 -0.03 -0.02 0.00 0.01 4 6 -0.03 -0.04 -0.02 0.03 0.05 0.02 0.00 0.02 0.00 5 6 0.00 0.00 0.00 -0.07 0.05 -0.02 0.02 -0.03 0.03 6 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 0.02 0.03 0.03 7 1 0.01 0.02 0.02 0.04 -0.10 -0.11 0.15 0.21 0.11 8 1 0.29 0.06 0.47 -0.19 -0.03 -0.31 -0.16 -0.03 -0.34 9 1 -0.29 0.06 -0.47 -0.19 0.03 -0.31 -0.16 0.03 -0.34 10 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 11 1 -0.01 0.03 -0.03 0.04 -0.19 0.14 0.05 -0.25 0.17 12 1 0.01 0.09 -0.02 -0.02 0.06 -0.05 -0.04 -0.04 -0.04 13 6 0.01 0.01 0.01 0.01 0.02 0.01 0.01 -0.01 -0.01 14 1 0.01 0.03 0.03 0.04 0.19 0.14 0.05 0.25 0.17 15 1 -0.01 0.09 0.02 -0.02 -0.06 -0.05 -0.04 0.04 -0.04 16 1 -0.17 -0.35 -0.14 0.17 0.41 0.17 0.15 0.34 0.13 17 1 0.17 -0.35 0.14 0.17 -0.41 0.17 0.15 -0.34 0.13 18 6 0.01 0.00 0.00 0.12 0.06 0.10 -0.08 -0.05 -0.09 19 6 -0.01 0.00 0.00 0.12 -0.06 0.10 -0.08 0.05 -0.09 20 1 -0.01 0.02 -0.02 0.04 0.10 -0.11 0.15 -0.21 0.11 21 8 0.00 -0.01 0.00 -0.08 0.00 -0.07 0.05 0.00 0.05 22 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.01 23 8 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1380.0461 1407.6732 1419.9687 Red. masses -- 1.1121 1.8134 1.0865 Frc consts -- 1.2479 2.1171 1.2907 IR Inten -- 4.9886 21.8683 1.5983 Raman Activ -- 8.6029 31.5820 3.9296 Depolar (P) -- 0.5575 0.2892 0.7494 Depolar (U) -- 0.7159 0.4487 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.05 0.07 -0.06 0.00 0.00 -0.01 2 6 -0.04 0.01 0.02 0.05 0.00 0.09 -0.03 0.00 0.02 3 6 -0.04 -0.01 0.02 0.05 0.00 0.09 0.02 0.00 -0.02 4 6 0.00 -0.01 -0.01 -0.05 -0.07 -0.06 0.00 0.00 0.01 5 6 -0.01 0.01 0.01 0.02 -0.03 -0.02 0.00 0.00 0.01 6 6 -0.01 -0.01 0.01 0.02 0.03 -0.02 0.00 -0.01 -0.01 7 1 0.08 0.04 0.01 -0.17 -0.12 -0.06 0.01 0.04 0.02 8 1 0.13 -0.03 0.08 -0.04 0.00 -0.05 -0.01 0.01 0.02 9 1 0.13 0.03 0.08 -0.04 0.00 -0.05 0.01 0.01 -0.01 10 6 0.04 0.01 -0.01 -0.01 0.09 -0.06 0.05 -0.01 0.00 11 1 0.07 -0.23 0.22 0.09 -0.42 0.29 -0.09 0.48 -0.19 12 1 -0.13 0.42 -0.35 0.04 -0.29 0.17 0.06 -0.42 0.20 13 6 0.04 -0.01 -0.01 -0.01 -0.09 -0.06 -0.05 -0.01 0.00 14 1 0.07 0.23 0.22 0.10 0.43 0.30 0.09 0.47 0.19 15 1 -0.13 -0.42 -0.35 0.04 0.28 0.16 -0.06 -0.42 -0.20 16 1 -0.08 -0.17 -0.06 -0.07 -0.11 -0.07 -0.02 -0.04 0.00 17 1 -0.08 0.17 -0.06 -0.07 0.11 -0.07 0.02 -0.04 0.01 18 6 0.01 0.00 0.00 0.02 0.02 0.04 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.02 -0.02 0.04 0.00 0.00 0.00 20 1 0.08 -0.04 0.01 -0.17 0.12 -0.06 -0.01 0.04 -0.02 21 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3467 1515.0458 1529.0450 Red. masses -- 1.5288 1.3794 1.4033 Frc consts -- 1.9341 1.8654 1.9331 IR Inten -- 4.8896 7.4932 1.1151 Raman Activ -- 1.6441 0.3270 0.3156 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.06 0.00 2 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 0.09 3 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 -0.09 4 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.06 0.00 5 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 8 1 0.01 0.00 -0.02 -0.05 0.02 -0.11 0.27 0.03 0.38 9 1 -0.01 0.00 0.02 0.05 0.02 0.11 -0.27 0.03 -0.38 10 6 0.00 0.00 0.00 0.01 -0.09 0.08 0.02 0.00 0.04 11 1 0.01 -0.05 0.02 -0.07 0.36 -0.23 0.01 0.06 -0.02 12 1 -0.01 0.02 -0.02 -0.06 0.46 -0.24 -0.03 0.04 -0.02 13 6 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.02 0.00 -0.04 14 1 -0.01 -0.05 -0.02 0.07 0.36 0.23 -0.01 0.06 0.02 15 1 0.01 0.02 0.02 0.06 0.46 0.24 0.03 0.04 0.03 16 1 0.02 0.03 0.00 -0.02 -0.08 -0.02 0.23 0.42 0.16 17 1 -0.02 0.03 0.00 0.02 -0.08 0.02 -0.23 0.42 -0.16 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5346 1600.9397 1655.5211 Red. masses -- 2.3413 1.7030 3.6745 Frc consts -- 3.2951 2.5716 5.9336 IR Inten -- 31.2776 4.0464 7.2583 Raman Activ -- 92.8199 5.2875 5.9735 Depolar (P) -- 0.2791 0.4924 0.7427 Depolar (U) -- 0.4363 0.6599 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 -0.02 -0.09 -0.03 -0.07 0.22 -0.05 2 6 0.00 0.06 -0.06 0.08 0.00 0.11 0.05 -0.09 0.05 3 6 0.00 -0.06 -0.06 0.08 0.00 0.11 0.05 0.09 0.05 4 6 0.03 0.08 0.02 -0.02 0.09 -0.03 -0.08 -0.22 -0.05 5 6 -0.05 0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 -0.02 6 6 -0.05 -0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 -0.02 7 1 0.30 0.16 0.17 0.05 0.02 0.04 0.13 0.10 0.21 8 1 -0.02 -0.03 0.22 -0.31 0.00 -0.42 0.07 0.09 0.00 9 1 -0.02 0.03 0.22 -0.31 0.00 -0.42 0.07 -0.09 0.00 10 6 -0.01 0.07 0.00 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 11 1 0.07 -0.21 0.10 -0.06 0.15 -0.10 -0.15 0.22 0.10 12 1 0.02 -0.31 0.19 0.01 0.13 -0.07 0.17 0.23 0.05 13 6 -0.01 -0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 -0.02 14 1 0.07 0.21 0.10 -0.06 -0.15 -0.10 -0.15 -0.22 0.10 15 1 0.02 0.31 0.19 0.01 -0.13 -0.07 0.17 -0.23 0.05 16 1 -0.11 -0.19 -0.06 -0.20 -0.26 -0.17 0.19 0.28 0.12 17 1 -0.11 0.19 -0.06 -0.20 0.26 -0.16 0.19 -0.28 0.12 18 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 19 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 20 1 0.30 -0.16 0.17 0.05 -0.02 0.04 0.13 -0.10 0.21 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 23 8 0.01 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 49 50 51 A A A Frequencies -- 1669.4411 1702.8766 1725.2759 Red. masses -- 1.1682 1.1369 2.6371 Frc consts -- 1.9183 1.9423 4.6249 IR Inten -- 17.4828 6.2558 14.1975 Raman Activ -- 14.0462 19.3717 12.3485 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.01 -0.03 0.01 0.13 -0.10 0.12 2 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 -0.11 0.07 -0.12 3 6 0.02 0.01 0.02 -0.01 -0.02 -0.02 0.11 0.07 0.12 4 6 -0.03 -0.03 -0.03 0.01 0.03 0.01 -0.13 -0.10 -0.12 5 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 0.01 8 1 -0.03 0.02 -0.04 0.00 -0.02 0.01 -0.12 0.09 -0.20 9 1 0.03 0.02 0.04 0.00 0.02 0.01 0.12 0.09 0.20 10 6 -0.01 -0.04 -0.04 -0.01 -0.02 -0.05 -0.01 0.00 0.00 11 1 -0.22 0.19 0.40 -0.21 0.16 0.44 0.09 -0.03 -0.32 12 1 0.35 0.23 0.23 0.35 0.19 0.25 -0.18 -0.09 -0.15 13 6 0.01 -0.04 0.04 -0.01 0.02 -0.05 0.01 0.00 0.00 14 1 0.23 0.19 -0.40 -0.21 -0.16 0.44 -0.09 -0.03 0.32 15 1 -0.35 0.23 -0.23 0.35 -0.19 0.25 0.18 -0.09 0.14 16 1 0.03 0.13 0.02 -0.03 -0.04 -0.01 0.10 0.42 0.05 17 1 -0.03 0.13 -0.02 -0.03 0.04 -0.01 -0.10 0.42 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.6976 2064.5270 3206.8512 Red. masses -- 12.7060 12.3338 1.0742 Frc consts -- 29.3694 30.9733 6.5088 IR Inten -- 637.9165 229.9350 9.0442 Raman Activ -- 34.3372 96.4319 54.1756 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.02 -0.05 0.02 0.03 -0.04 0.02 0.00 0.00 0.00 6 6 -0.02 -0.05 -0.02 0.03 0.04 0.02 0.00 0.00 0.00 7 1 0.05 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 8 1 0.04 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.00 9 1 -0.04 0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 11 1 0.01 0.03 -0.04 0.01 -0.04 0.02 0.10 0.03 0.01 12 1 -0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.48 0.21 0.46 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 14 1 -0.01 0.03 0.04 0.01 0.04 0.02 -0.10 0.03 -0.01 15 1 0.02 -0.01 0.03 0.00 0.01 0.01 0.48 0.21 -0.47 16 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 6 -0.22 0.51 -0.16 -0.19 0.54 -0.14 0.00 0.00 0.00 19 6 0.22 0.51 0.16 -0.19 -0.54 -0.14 0.00 0.00 0.00 20 1 -0.05 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 8 0.13 -0.34 0.09 0.11 -0.32 0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 -0.09 0.11 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0563 3290.0025 3304.6294 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9400 7.0223 IR Inten -- 20.7334 3.3017 7.8826 Raman Activ -- 182.1445 18.4252 38.7078 Depolar (P) -- 0.1831 0.7500 0.5743 Depolar (U) -- 0.3095 0.8571 0.7296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 9 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 10 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 11 1 -0.15 -0.05 -0.03 0.62 0.24 0.19 0.62 0.25 0.19 12 1 0.47 -0.20 -0.46 0.05 -0.03 -0.06 0.09 -0.05 -0.10 13 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 14 1 -0.15 0.05 -0.03 -0.63 0.25 -0.19 0.61 -0.25 0.18 15 1 0.47 0.20 -0.46 -0.05 -0.03 0.06 0.09 0.05 -0.10 16 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3879 3350.3702 3362.7270 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1941 7.2863 IR Inten -- 1.1586 4.0769 10.0721 Raman Activ -- 48.8704 88.7930 19.7761 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 2 6 0.00 -0.03 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 3 6 0.00 -0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 4 6 -0.03 0.03 -0.04 -0.02 0.02 -0.03 0.02 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 8 1 0.04 0.32 -0.04 0.07 0.54 -0.06 0.08 0.61 -0.07 9 1 -0.04 0.32 0.04 0.07 -0.54 -0.06 -0.08 0.62 0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 0.01 0.04 0.02 0.01 0.03 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.04 -0.02 0.01 -0.03 0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.33 -0.31 0.44 0.23 -0.22 0.31 -0.17 0.16 -0.23 17 1 -0.33 -0.31 -0.44 0.23 0.22 0.31 0.17 0.16 0.23 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3372.9890 3469.9742 3487.5827 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7393 7.8858 IR Inten -- 13.0803 0.1233 1.2552 Raman Activ -- 212.3944 42.8340 73.3587 Depolar (P) -- 0.1479 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 6 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 7 1 0.00 0.00 0.00 0.22 -0.42 0.52 0.22 -0.42 0.52 8 1 0.06 0.43 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.06 -0.44 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.22 -0.42 -0.52 0.22 0.42 0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.095432003.342702628.62088 X 1.00000 0.00001 0.00152 Y -0.00001 1.00000 -0.00001 Z -0.00152 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04323 0.03295 Rotational constants (GHZ): 1.20228 0.90086 0.68657 1 imaginary frequencies ignored. Zero-point vibrational energy 513158.1 (Joules/Mol) 122.64773 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.09 189.05 223.04 277.20 331.06 (Kelvin) 378.83 381.58 580.21 627.56 696.05 846.13 891.18 913.99 933.57 986.65 1138.82 1166.00 1178.89 1219.74 1239.22 1290.99 1332.62 1349.39 1370.91 1401.19 1452.98 1533.85 1535.68 1578.55 1606.42 1653.30 1670.46 1677.83 1700.84 1710.81 1862.32 1875.17 1895.56 1985.58 2025.33 2043.02 2108.30 2179.81 2199.95 2223.68 2303.39 2381.92 2401.95 2450.06 2482.28 2849.78 2970.39 4613.94 4644.45 4733.57 4754.62 4804.63 4820.43 4838.21 4852.97 4992.51 5017.85 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204912 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408140 Sum of electronic and thermal Energies= -605.398679 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.833 Vibration 1 0.595 1.980 5.141 Vibration 2 0.612 1.922 2.926 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282109D-73 -73.549583 -169.354174 Total V=0 0.224762D+17 16.351723 37.651233 Vib (Bot) 0.300130D-87 -87.522691 -201.528444 Vib (Bot) 1 0.487222D+01 0.687727 1.583551 Vib (Bot) 2 0.155102D+01 0.190617 0.438913 Vib (Bot) 3 0.130610D+01 0.115975 0.267042 Vib (Bot) 4 0.103781D+01 0.016117 0.037110 Vib (Bot) 5 0.855926D+00 -0.067564 -0.155571 Vib (Bot) 6 0.736480D+00 -0.132839 -0.305873 Vib (Bot) 7 0.730479D+00 -0.136392 -0.314054 Vib (Bot) 8 0.440927D+00 -0.355634 -0.818877 Vib (Bot) 9 0.397533D+00 -0.400626 -0.922477 Vib (Bot) 10 0.344586D+00 -0.462703 -1.065413 Vib (Bot) 11 0.257010D+00 -0.590049 -1.358639 Vib (Bot) 12 0.236251D+00 -0.626627 -1.442862 Vib (V=0) 0.239119D+03 2.378615 5.476963 Vib (V=0) 1 0.539781D+01 0.732218 1.685994 Vib (V=0) 2 0.212962D+01 0.328302 0.755944 Vib (V=0) 3 0.189853D+01 0.278417 0.641080 Vib (V=0) 4 0.165197D+01 0.218003 0.501971 Vib (V=0) 5 0.149127D+01 0.173555 0.399626 Vib (V=0) 6 0.139017D+01 0.143068 0.329426 Vib (V=0) 7 0.138521D+01 0.141516 0.325853 Vib (V=0) 8 0.116665D+01 0.066939 0.154133 Vib (V=0) 9 0.113877D+01 0.056438 0.129953 Vib (V=0) 10 0.110724D+01 0.044241 0.101870 Vib (V=0) 11 0.106219D+01 0.026201 0.060330 Vib (V=0) 12 0.105300D+01 0.022430 0.051648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100645D+07 6.002792 13.821940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004053 -0.000003494 0.000003335 2 6 0.000000356 -0.000002437 -0.000038209 3 6 -0.000011716 -0.000002685 0.000031743 4 6 -0.000003846 0.000020583 -0.000006118 5 6 -0.000002996 -0.000000259 0.000026641 6 6 -0.000019227 0.000011909 -0.000040882 7 1 -0.000001551 -0.000001384 0.000002176 8 1 -0.000010939 0.000005061 -0.000014482 9 1 -0.000002761 -0.000001815 0.000005459 10 6 0.000005519 -0.000008731 0.000004364 11 1 0.000005278 0.000002164 0.000005478 12 1 0.000006103 0.000009524 0.000002803 13 6 0.000003630 -0.000005712 0.000006861 14 1 0.000002403 -0.000003583 -0.000011112 15 1 -0.000006108 -0.000004250 0.000014373 16 1 0.000001734 -0.000002236 0.000001043 17 1 0.000003208 -0.000001402 0.000002213 18 6 0.000012258 0.000005968 -0.000014641 19 6 0.000003449 0.000013984 0.000030730 20 1 0.000004754 -0.000002312 0.000003392 21 8 0.000001203 -0.000021108 -0.000024507 22 8 0.000000271 0.000004596 0.000006821 23 8 0.000004924 -0.000012382 0.000002518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040882 RMS 0.000012145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019571 RMS 0.000005243 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04828 0.00111 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01661 0.01812 0.02107 0.02107 Eigenvalues --- 0.02470 0.02957 0.03111 0.03754 0.03809 Eigenvalues --- 0.03976 0.04601 0.04733 0.05002 0.05063 Eigenvalues --- 0.05288 0.05475 0.05927 0.06104 0.06956 Eigenvalues --- 0.07802 0.08422 0.08812 0.09751 0.10424 Eigenvalues --- 0.11701 0.13027 0.13956 0.14138 0.14210 Eigenvalues --- 0.16250 0.16874 0.20951 0.21844 0.25182 Eigenvalues --- 0.25992 0.26955 0.27805 0.29438 0.30155 Eigenvalues --- 0.35586 0.36390 0.36501 0.36936 0.37999 Eigenvalues --- 0.38569 0.38885 0.39664 0.39749 0.39779 Eigenvalues --- 0.39804 0.42455 0.42631 0.47417 0.48260 Eigenvalues --- 0.51403 1.01953 1.03428 Eigenvectors required to have negative eigenvalues: R8 R4 D61 D57 R2 1 0.57142 0.57136 -0.13650 0.13643 0.13072 R12 D3 D33 D46 D20 1 -0.12981 -0.12674 0.12671 -0.11911 0.11902 Angle between quadratic step and forces= 70.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053244 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 -0.00001 0.00000 0.00001 0.00001 2.58899 R2 2.64109 -0.00001 0.00000 -0.00003 -0.00003 2.64107 R3 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R4 4.27224 0.00000 0.00000 -0.00008 -0.00008 4.27216 R5 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R6 2.87008 0.00002 0.00000 0.00007 0.00007 2.87016 R7 2.58897 0.00001 0.00000 0.00002 0.00002 2.58899 R8 4.27210 0.00000 0.00000 0.00006 0.00006 4.27215 R9 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 R10 2.87020 0.00000 0.00000 -0.00005 -0.00005 2.87016 R11 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R12 2.59486 0.00000 0.00000 -0.00002 -0.00002 2.59484 R13 2.79959 -0.00001 0.00000 -0.00007 -0.00007 2.79951 R14 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R15 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00937 R16 2.79948 0.00000 0.00000 0.00003 0.00003 2.79951 R17 2.03896 0.00000 0.00000 0.00001 0.00001 2.03897 R18 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R19 2.94575 -0.00001 0.00000 0.00000 0.00000 2.94575 R20 2.03901 -0.00001 0.00000 -0.00004 -0.00004 2.03897 R21 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R22 2.63708 0.00001 0.00000 0.00007 0.00007 2.63715 R23 2.25098 0.00001 0.00000 0.00000 0.00000 2.25098 R24 2.63726 -0.00002 0.00000 -0.00011 -0.00011 2.63715 R25 2.25095 0.00001 0.00000 0.00002 0.00002 2.25098 A1 2.07681 -0.00001 0.00000 -0.00003 -0.00003 2.07678 A2 2.09583 0.00000 0.00000 0.00001 0.00001 2.09583 A3 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A4 1.64385 0.00000 0.00000 0.00007 0.00007 1.64393 A5 2.09540 0.00000 0.00000 0.00004 0.00004 2.09544 A6 2.08739 0.00000 0.00000 0.00007 0.00007 2.08745 A7 1.71385 0.00000 0.00000 0.00001 0.00001 1.71387 A8 1.72130 0.00000 0.00000 -0.00012 -0.00012 1.72118 A9 2.02438 0.00000 0.00000 -0.00009 -0.00009 2.02428 A10 1.64396 -0.00001 0.00000 -0.00003 -0.00003 1.64393 A11 2.09541 0.00000 0.00000 0.00002 0.00002 2.09544 A12 2.08760 0.00000 0.00000 -0.00014 -0.00014 2.08745 A13 1.71419 -0.00001 0.00000 -0.00032 -0.00032 1.71387 A14 1.72087 0.00001 0.00000 0.00031 0.00031 1.72118 A15 2.02415 0.00000 0.00000 0.00014 0.00014 2.02428 A16 2.07677 0.00001 0.00000 0.00001 0.00001 2.07678 A17 2.08351 0.00000 0.00000 0.00000 0.00000 2.08352 A18 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A19 1.87461 0.00000 0.00000 -0.00004 -0.00004 1.87457 A20 1.68117 0.00000 0.00000 -0.00001 -0.00001 1.68117 A21 1.57924 0.00000 0.00000 0.00008 0.00008 1.57932 A22 1.88505 0.00000 0.00000 0.00002 0.00001 1.88507 A23 2.20955 0.00000 0.00000 -0.00004 -0.00004 2.20951 A24 2.08969 0.00000 0.00000 0.00001 0.00001 2.08969 A25 1.87454 0.00000 0.00000 0.00003 0.00003 1.87457 A26 1.57946 0.00001 0.00000 -0.00013 -0.00013 1.57932 A27 1.68142 -0.00001 0.00000 -0.00025 -0.00025 1.68117 A28 2.20942 0.00000 0.00000 0.00009 0.00009 2.20951 A29 1.88505 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4088,0.00000155,0.00000138,-0.00000218,0.00001094,-0.00000506,0.000014 48,0.00000276,0.00000181,-0.00000546,-0.00000552,0.00000873,-0.0000043 6,-0.00000528,-0.00000216,-0.00000548,-0.00000610,-0.00000952,-0.00000 280,-0.00000363,0.00000571,-0.00000686,-0.00000240,0.00000358,0.000011 11,0.00000611,0.00000425,-0.00001437,-0.00000173,0.00000224,-0.0000010 4,-0.00000321,0.00000140,-0.00000221,-0.00001226,-0.00000597,0.0000146 4,-0.00000345,-0.00001398,-0.00003073,-0.00000475,0.00000231,-0.000003 39,-0.00000120,0.00002111,0.00002451,-0.00000027,-0.00000460,-0.000006 82,-0.00000492,0.00001238,-0.00000252|||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 22:00:55 2012.