Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02373 -0.70243 -0.70284 H 2.61854 -1.24694 -1.42926 C 2.02324 0.70393 -0.70215 H 2.61774 1.2496 -1.42794 C 1.09353 1.3548 0.1016 H 0.93381 2.42866 0.00931 C 1.09467 -1.35479 0.10035 H 0.93543 -2.42859 0.00678 C 0.70336 -0.77128 1.43403 C 0.70294 0.76968 1.43482 H -0.28794 -1.16158 1.74059 H 1.42212 -1.14321 2.19392 H 1.42177 1.14122 2.19484 H -0.28845 1.15913 1.74213 C -2.3613 -0.00044 0.35914 C -0.62823 -0.69994 -0.99667 C -0.62829 0.70091 -0.99587 H -2.21828 -0.00098 1.44735 H -0.36773 -1.41576 -1.75294 H -0.36852 1.41737 -1.75184 H -3.40327 -0.00043 0.01226 O -1.6975 1.16496 -0.19814 O -1.69714 -1.1651 -0.19931 Add virtual bond connecting atoms C16 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3906 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0853 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(5,17) 2.144 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.1449 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.541 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.2714 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2709 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4123 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1465 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1549 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 117.9434 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.149 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9396 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.1557 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.6851 calculate D2E/DX2 analytically ! ! A8 A(3,5,10) 120.1793 calculate D2E/DX2 analytically ! ! A9 A(3,5,17) 95.6415 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 114.8011 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 98.0194 calculate D2E/DX2 analytically ! ! A12 A(10,5,17) 97.253 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.688 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 120.188 calculate D2E/DX2 analytically ! ! A15 A(1,7,16) 95.6248 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.8053 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 98.0232 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 97.2274 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.8065 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.9075 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 107.9301 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.5901 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5639 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 105.7655 calculate D2E/DX2 analytically ! ! A25 A(5,10,9) 112.8068 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 107.9279 calculate D2E/DX2 analytically ! ! A27 A(5,10,14) 109.9091 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.5635 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 110.5905 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 105.7658 calculate D2E/DX2 analytically ! ! A31 A(9,11,18) 122.9794 calculate D2E/DX2 analytically ! ! A32 A(10,14,18) 122.992 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9005 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.74 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7382 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2069 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2058 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6731 calculate D2E/DX2 analytically ! ! A39 A(7,16,17) 107.7608 calculate D2E/DX2 analytically ! ! A40 A(7,16,19) 87.8113 calculate D2E/DX2 analytically ! ! A41 A(7,16,23) 102.6282 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8572 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.208 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2112 calculate D2E/DX2 analytically ! ! A45 A(5,17,16) 107.7733 calculate D2E/DX2 analytically ! ! A46 A(5,17,20) 87.8556 calculate D2E/DX2 analytically ! ! A47 A(5,17,22) 102.6286 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8384 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2023 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2019 calculate D2E/DX2 analytically ! ! A51 A(11,18,14) 61.449 calculate D2E/DX2 analytically ! ! A52 A(11,18,15) 103.8271 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 103.8381 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4018 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4017 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0063 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 170.1522 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -170.1677 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0091 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -0.8073 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 154.6489 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,16) -103.6068 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 169.2499 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) -35.294 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,16) 66.4504 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -169.2722 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,10) 35.3154 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,17) -66.4674 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 0.7824 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,10) -154.6301 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,17) 103.5871 calculate D2E/DX2 analytically ! ! D17 D(3,5,10,9) -33.6475 calculate D2E/DX2 analytically ! ! D18 D(3,5,10,13) 87.5395 calculate D2E/DX2 analytically ! ! D19 D(3,5,10,14) -157.5692 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,9) 169.5674 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,13) -69.2456 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,14) 45.6457 calculate D2E/DX2 analytically ! ! D23 D(17,5,10,9) 67.2263 calculate D2E/DX2 analytically ! ! D24 D(17,5,10,13) -171.5867 calculate D2E/DX2 analytically ! ! D25 D(17,5,10,14) -56.6954 calculate D2E/DX2 analytically ! ! D26 D(3,5,17,16) 58.2701 calculate D2E/DX2 analytically ! ! D27 D(3,5,17,20) -75.2771 calculate D2E/DX2 analytically ! ! D28 D(3,5,17,22) 173.4696 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,16) -179.6037 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,20) 46.8491 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,22) -64.4042 calculate D2E/DX2 analytically ! ! D32 D(10,5,17,16) -63.183 calculate D2E/DX2 analytically ! ! D33 D(10,5,17,20) 163.2698 calculate D2E/DX2 analytically ! ! D34 D(10,5,17,22) 52.0165 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,10) 33.6163 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,11) 157.5361 calculate D2E/DX2 analytically ! ! D37 D(1,7,9,12) -87.5726 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -169.5578 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -45.6379 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 69.2534 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) -67.2241 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 56.6957 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,12) 171.587 calculate D2E/DX2 analytically ! ! D44 D(1,7,16,17) -58.2545 calculate D2E/DX2 analytically ! ! D45 D(1,7,16,19) 75.2918 calculate D2E/DX2 analytically ! ! D46 D(1,7,16,23) -173.4553 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) 179.6194 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) -46.8342 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) 64.4186 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,17) 63.1992 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,19) -163.2545 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,23) -52.0016 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,5) 0.0175 calculate D2E/DX2 analytically ! ! D54 D(7,9,10,13) -120.2353 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,14) 123.5627 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,5) -123.5252 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 116.2219 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) 0.02 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,5) 120.2733 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 0.0204 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -116.1815 calculate D2E/DX2 analytically ! ! D62 D(7,9,11,18) -98.6654 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,18) 26.5349 calculate D2E/DX2 analytically ! ! D64 D(12,9,11,18) 145.0736 calculate D2E/DX2 analytically ! ! D65 D(5,10,14,18) 98.6241 calculate D2E/DX2 analytically ! ! D66 D(9,10,14,18) -26.5779 calculate D2E/DX2 analytically ! ! D67 D(13,10,14,18) -145.1166 calculate D2E/DX2 analytically ! ! D68 D(9,11,18,14) -29.1243 calculate D2E/DX2 analytically ! ! D69 D(9,11,18,15) 69.2998 calculate D2E/DX2 analytically ! ! D70 D(10,14,18,11) 29.1442 calculate D2E/DX2 analytically ! ! D71 D(10,14,18,15) -69.2616 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,11) 148.2449 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.261 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,11) -89.6468 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) -26.1527 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,11) 26.1394 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) 89.6335 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 113.8299 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -119.5032 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -3.2816 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -113.8384 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 119.4966 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 3.2743 calculate D2E/DX2 analytically ! ! D84 D(7,16,17,5) -0.0083 calculate D2E/DX2 analytically ! ! D85 D(7,16,17,20) 103.5392 calculate D2E/DX2 analytically ! ! D86 D(7,16,17,22) -110.7869 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,5) -103.4894 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0581 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 145.732 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,5) 110.7663 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -145.6862 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0123 calculate D2E/DX2 analytically ! ! D93 D(7,16,23,15) 112.0855 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -2.0622 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -155.3371 calculate D2E/DX2 analytically ! ! D96 D(5,17,22,15) -112.078 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 2.0818 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 155.298 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 2.023728 -0.702427 -0.702840 2 1 0 2.618541 -1.246941 -1.429263 3 6 0 2.023241 0.703925 -0.702148 4 1 0 2.617735 1.249601 -1.427942 5 6 0 1.093531 1.354800 0.101596 6 1 0 0.933807 2.428659 0.009314 7 6 0 1.094665 -1.354793 0.100352 8 1 0 0.935431 -2.428594 0.006783 9 6 0 0.703358 -0.771280 1.434025 10 6 0 0.702940 0.769684 1.434817 11 1 0 -0.287935 -1.161576 1.740591 12 1 0 1.422116 -1.143212 2.193924 13 1 0 1.421769 1.141218 2.194844 14 1 0 -0.288447 1.159130 1.742127 15 6 0 -2.361302 -0.000437 0.359138 16 6 0 -0.628231 -0.699940 -0.996670 17 6 0 -0.628286 0.700905 -0.995870 18 1 0 -2.218282 -0.000980 1.447354 19 1 0 -0.367727 -1.415757 -1.752942 20 1 0 -0.368520 1.417368 -1.751835 21 1 0 -3.403267 -0.000432 0.012255 22 8 0 -1.697498 1.164959 -0.198138 23 8 0 -1.697137 -1.165096 -0.199313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085352 0.000000 3 C 1.406352 2.165400 0.000000 4 H 2.165417 2.496542 1.085340 0.000000 5 C 2.396783 3.382047 1.390684 2.161886 0.000000 6 H 3.390987 4.291604 2.160498 2.508285 1.089587 7 C 1.390632 2.161840 2.396785 3.382055 2.709594 8 H 2.160465 2.508265 3.390957 4.291585 3.787883 9 C 2.512829 3.477441 2.912311 3.992450 2.539255 10 C 2.912245 3.992400 2.512795 3.477377 1.507448 11 H 3.394843 4.301496 3.845595 4.929127 3.305586 12 H 2.991232 3.817025 3.487191 4.502552 3.275037 13 H 3.486826 4.502190 2.990912 3.816629 2.129564 14 H 3.845700 4.929247 3.394936 4.301560 2.153948 15 C 4.566079 5.436082 4.565815 5.435721 3.720063 16 C 2.668188 3.320824 3.014612 3.810906 2.897000 17 C 3.014695 3.811013 2.667748 3.320302 2.143983 18 H 4.807287 5.763870 4.807054 5.763535 3.823259 19 H 2.707510 3.008499 3.363621 4.015313 3.640134 20 H 3.364041 4.015611 2.707649 3.008450 2.361507 21 H 5.518735 6.316164 5.518467 6.315791 4.697428 22 O 4.193969 5.095206 3.782919 4.487852 2.813489 23 O 3.783178 4.488268 4.193721 5.094940 3.772035 6 7 8 9 10 6 H 0.000000 7 C 3.787964 0.000000 8 H 4.857254 1.089568 0.000000 9 C 3.510344 1.507412 2.199447 0.000000 10 C 2.199445 2.539222 3.510316 1.540964 0.000000 11 H 4.168904 2.153903 2.471447 1.108592 2.192053 12 H 4.215356 2.129562 2.583148 1.110132 2.180052 13 H 2.583051 3.274747 4.215174 2.180048 1.110132 14 H 2.471487 3.305788 4.169060 2.192051 1.108583 15 C 4.108604 3.720881 4.109568 3.337922 3.337627 16 C 3.638695 2.144915 2.537755 2.772453 3.137505 17 C 2.536861 2.897612 3.639270 3.137673 2.772207 18 H 4.231639 3.823982 4.232548 3.021510 3.021195 19 H 4.424824 2.361568 2.412611 3.423351 4.010522 20 H 2.412553 3.640932 4.425432 4.011085 3.423780 21 H 4.970986 4.698239 4.971951 4.413616 4.413354 22 O 2.926387 3.772853 4.459589 3.489568 2.929998 23 O 4.458752 2.814239 2.927340 2.930061 3.489144 11 12 13 14 15 11 H 0.000000 12 H 1.769215 0.000000 13 H 2.903841 2.284430 0.000000 14 H 2.320707 2.903606 1.769212 0.000000 15 C 2.748728 4.357365 4.357157 2.748451 0.000000 16 C 2.796696 3.818416 4.216411 3.327552 2.308908 17 C 3.327596 4.216598 3.818017 2.796800 2.308955 18 H 2.271390 3.887745 3.887587 2.270905 1.097574 19 H 3.503676 4.342300 5.032438 4.341870 3.230844 20 H 4.342175 5.033087 4.342542 3.504407 3.230721 21 H 3.747091 5.417559 5.417382 3.746885 1.098189 22 O 3.340405 4.558685 3.931508 2.397934 1.452357 23 O 2.397726 3.931641 4.558360 3.340003 1.452382 16 17 18 19 20 16 C 0.000000 17 C 1.400845 0.000000 18 H 2.998343 2.998345 0.000000 19 H 1.073407 2.263030 3.958288 0.000000 20 H 2.262900 1.073443 3.958300 2.833125 0.000000 21 H 3.034480 3.034585 1.861102 3.785970 3.785744 22 O 2.293215 1.412422 2.082852 3.293296 2.060065 23 O 1.412341 2.293230 2.082852 2.060079 3.293124 21 22 23 21 H 0.000000 22 O 2.076547 0.000000 23 O 2.076556 2.330055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023728 -0.702427 -0.702840 2 1 0 2.618541 -1.246941 -1.429263 3 6 0 2.023241 0.703925 -0.702148 4 1 0 2.617735 1.249601 -1.427942 5 6 0 1.093531 1.354800 0.101596 6 1 0 0.933807 2.428659 0.009314 7 6 0 1.094665 -1.354793 0.100352 8 1 0 0.935431 -2.428594 0.006783 9 6 0 0.703358 -0.771280 1.434025 10 6 0 0.702940 0.769684 1.434817 11 1 0 -0.287935 -1.161576 1.740591 12 1 0 1.422116 -1.143212 2.193924 13 1 0 1.421769 1.141218 2.194844 14 1 0 -0.288447 1.159130 1.742127 15 6 0 -2.361302 -0.000437 0.359138 16 6 0 -0.628231 -0.699940 -0.996670 17 6 0 -0.628286 0.700905 -0.995870 18 1 0 -2.218282 -0.000980 1.447354 19 1 0 -0.367727 -1.415757 -1.752942 20 1 0 -0.368520 1.417368 -1.751835 21 1 0 -3.403267 -0.000432 0.012255 22 8 0 -1.697498 1.164959 -0.198138 23 8 0 -1.697137 -1.165096 -0.199313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000511 1.0978159 1.0231954 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.824291643063 -1.327394684711 -1.328175161328 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.824291643063 -1.327394684711 -1.328175161328 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.824291643063 -1.327394684711 -1.328175161328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.824291643063 -1.327394684711 -1.328175161328 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.948325368256 -2.356376960247 -2.700915687957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 4.948325368256 -2.356376960247 -2.700915687957 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.823371204609 1.330225441676 -1.326867470844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.823371204609 1.330225441676 -1.326867470844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.823371204609 1.330225441676 -1.326867470844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.823371204609 1.330225441676 -1.326867470844 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.946801997223 2.361403698918 -2.698419359736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.946801997223 2.361403698918 -2.698419359736 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.066473855965 2.560200844659 0.191988570106 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.066473855965 2.560200844659 0.191988570106 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.066473855965 2.560200844659 0.191988570106 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.066473855965 2.560200844659 0.191988570106 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.764639130820 4.589500243886 0.017600863111 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.764639130820 4.589500243886 0.017600863111 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.068617078656 -2.560187856811 0.189637750796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 2.068617078656 -2.560187856811 0.189637750796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 2.068617078656 -2.560187856811 0.189637750796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.068617078656 -2.560187856811 0.189637750796 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.767708535902 -4.589377684088 0.012817966268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.767708535902 -4.589377684088 0.012817966268 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.329153955929 -1.457508131294 2.709914471620 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.329153955929 -1.457508131294 2.709914471620 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.329153955929 -1.457508131294 2.709914471620 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.329153955929 -1.457508131294 2.709914471620 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.328363895003 1.454491809299 2.711411134718 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.328363895003 1.454491809299 2.711411134718 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.328363895003 1.454491809299 2.711411134718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.328363895003 1.454491809299 2.711411134718 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.544118292157 -2.195060782025 3.289240253275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.544118292157 -2.195060782025 3.289240253275 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.687409769258 -2.160357678866 4.145915470274 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.687409769258 -2.160357678866 4.145915470274 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.686753803910 2.156589390847 4.147654018316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.686753803910 2.156589390847 4.147654018316 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.545086065975 2.190437992868 3.292142872615 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.545086065975 2.190437992868 3.292142872615 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.462214212218 -0.000826278906 0.678672417821 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.462214212218 -0.000826278906 0.678672417821 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.462214212218 -0.000826278906 0.678672417821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.462214212218 -0.000826278906 0.678672417821 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187184582829 -1.322695203262 -1.883433390954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.187184582829 -1.322695203262 -1.883433390954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.187184582829 -1.322695203262 -1.883433390954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187184582829 -1.322695203262 -1.883433390954 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.187288659038 1.324518201355 -1.881921610048 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.187288659038 1.324518201355 -1.881921610048 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.187288659038 1.324518201355 -1.881921610048 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.187288659038 1.324518201355 -1.881921610048 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.191945580638 -0.001852385773 2.735102631246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.191945580638 -0.001852385773 2.735102631246 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.694903294119 -2.675393268255 -3.312580352924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.694903294119 -2.675393268255 -3.312580352924 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.696402132656 2.678437081897 -3.310488426095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.696402132656 2.678437081897 -3.310488426095 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.431242702271 -0.000816935355 0.023158547668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.431242702271 -0.000816935355 0.023158547668 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207806563832 2.201453064397 -0.374426602609 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.207806563832 2.201453064397 -0.374426602609 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.207806563832 2.201453064397 -0.374426602609 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207806563832 2.201453064397 -0.374426602609 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.207124137717 -2.201712760127 -0.376647030815 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.207124137717 -2.201712760127 -0.376647030815 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.207124137717 -2.201712760127 -0.376647030815 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.207124137717 -2.201712760127 -0.376647030815 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4934572479 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.481863536 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.16D-10 2.39D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.88D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.76D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63676 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72265 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01480 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18739 Alpha virt. eigenvalues -- 1.18868 1.22330 1.23677 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37966 1.42826 1.44452 1.45102 Alpha virt. eigenvalues -- 1.48257 1.50278 1.51875 1.53106 1.62211 Alpha virt. eigenvalues -- 1.64715 1.66553 1.71389 1.73665 1.77198 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85593 1.86275 1.89939 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96923 1.98782 1.99396 Alpha virt. eigenvalues -- 2.00539 2.02755 2.03241 2.05747 2.10417 Alpha virt. eigenvalues -- 2.12865 2.15877 2.16381 2.21805 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40980 2.41150 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48411 2.52544 2.54766 2.59563 2.62920 Alpha virt. eigenvalues -- 2.67329 2.69129 2.69857 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84921 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11853 3.14234 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25173 4.27633 4.37384 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51209 4.67790 4.94105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 3 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00138 0.00037 0.00029 0.00048 -0.00133 7 3PX 0.00056 -0.00020 -0.00030 -0.00005 0.00070 8 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00045 9 3PZ -0.00034 0.00017 0.00022 -0.00006 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 17 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 18 3 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 19 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 20 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 21 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 22 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 23 3S 0.00054 -0.00133 0.00029 0.00045 0.00134 24 3PX -0.00027 0.00053 -0.00030 -0.00003 -0.00070 25 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 26 3PZ 0.00021 -0.00032 0.00022 -0.00008 0.00075 27 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 28 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 29 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 30 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 31 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 32 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 33 4 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 34 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 35 5 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 36 2S 0.00005 -0.00015 0.00018 -0.00047 0.00108 37 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 38 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 39 2PZ 0.00000 0.00002 0.00002 -0.00006 0.00017 40 3S -0.00059 0.00128 -0.00118 0.00193 -0.00513 41 3PX 0.00008 0.00025 0.00025 -0.00104 0.00109 42 3PY 0.00028 -0.00058 0.00082 -0.00047 0.00183 43 3PZ -0.00014 -0.00032 -0.00040 -0.00010 0.00005 44 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 45 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 46 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 47 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 48 4XZ 0.00001 -0.00001 0.00004 0.00010 -0.00015 49 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 50 6 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 51 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 52 7 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 53 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 54 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 55 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 56 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 57 3S 0.00134 -0.00042 -0.00117 0.00182 0.00516 58 3PX 0.00023 0.00011 0.00025 -0.00101 -0.00111 59 3PY 0.00061 -0.00021 -0.00082 0.00043 0.00184 60 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 61 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 62 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 63 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 64 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 65 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 66 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 67 8 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 68 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 69 9 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 70 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 71 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 72 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 73 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 74 3S -0.00026 0.00070 0.00077 -0.00016 0.00023 75 3PX -0.00003 -0.00012 -0.00010 -0.00060 -0.00160 76 3PY -0.00036 0.00015 0.00001 0.00019 0.00098 77 3PZ 0.00052 -0.00030 -0.00057 -0.00026 -0.00039 78 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 79 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 80 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 81 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 82 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 83 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 84 10 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 85 2S -0.00009 0.00002 -0.00010 -0.00016 0.00035 86 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 87 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 88 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 89 3S 0.00073 -0.00017 0.00078 -0.00016 -0.00023 90 3PX -0.00011 -0.00005 -0.00010 -0.00063 0.00158 91 3PY -0.00020 0.00034 -0.00001 -0.00021 0.00097 92 3PZ -0.00036 0.00048 -0.00057 -0.00027 0.00039 93 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 94 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 95 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 96 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 97 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 98 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 99 11 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 100 2S -0.00047 -0.00004 0.00006 -0.00040 -0.00043 101 12 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 102 2S -0.00017 0.00009 0.00017 0.00051 0.00088 103 13 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 104 2S 0.00011 -0.00016 0.00018 0.00053 -0.00087 105 14 H 1S -0.00006 0.00010 -0.00008 -0.00003 0.00016 106 2S 0.00002 -0.00047 0.00006 -0.00040 0.00042 107 15 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 108 2S 0.00018 0.00020 0.04855 -0.00060 -0.00001 109 2PX 0.00011 0.00013 0.00076 0.00005 0.00000 110 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 111 2PZ -0.00011 -0.00013 -0.00052 -0.00005 0.00000 112 3S -0.00184 -0.00208 -0.01409 0.00255 0.00003 113 3PX -0.00033 -0.00038 -0.00091 0.00117 0.00001 114 3PY 0.00078 -0.00069 0.00000 0.00000 0.00010 115 3PZ 0.00031 0.00035 0.00027 -0.00089 -0.00001 116 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 117 4YY 0.00029 0.00033 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00009 -0.00871 -0.00004 0.00000 119 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 120 4XZ -0.00008 -0.00009 0.00003 -0.00022 0.00000 121 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00014 0.69473 0.70973 123 2S 0.00025 0.00009 -0.00042 0.03433 0.03628 124 2PX -0.00026 0.00003 -0.00001 -0.00033 -0.00027 125 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 126 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 127 3S -0.00216 0.00002 0.00097 -0.00771 -0.02209 128 3PX 0.00100 -0.00031 -0.00065 -0.00012 0.00052 129 3PY 0.00071 0.00005 0.00051 0.00072 -0.00571 130 3PZ -0.00085 0.00031 0.00076 -0.00108 -0.00435 131 4XX 0.00014 -0.00002 0.00006 -0.00630 -0.00613 132 4YY 0.00010 -0.00009 -0.00004 -0.00632 -0.00578 133 4ZZ 0.00007 -0.00002 -0.00005 -0.00625 -0.00602 134 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 135 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 136 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 137 17 C 1S 0.00000 0.00001 -0.00014 0.70936 -0.69511 138 2S 0.00006 0.00026 -0.00042 0.03508 -0.03556 139 2PX 0.00006 -0.00025 -0.00001 -0.00033 0.00027 140 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 141 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 142 3S 0.00029 -0.00214 0.00097 -0.00818 0.02193 143 3PX -0.00044 0.00096 -0.00065 -0.00011 -0.00052 144 3PY 0.00004 -0.00071 -0.00051 -0.00060 -0.00573 145 3PZ 0.00041 -0.00081 0.00075 -0.00117 0.00433 146 4XX -0.00004 0.00014 0.00006 -0.00642 0.00600 147 4YY -0.00010 0.00009 -0.00004 -0.00644 0.00565 148 4ZZ -0.00003 0.00006 -0.00005 -0.00637 0.00589 149 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 150 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 151 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 152 18 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 153 2S 0.00015 0.00017 0.00274 0.00000 0.00000 154 19 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 155 2S 0.00007 0.00009 0.00033 0.00145 0.00019 156 20 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 157 2S 0.00008 0.00008 0.00033 0.00146 -0.00016 158 21 H 1S 0.00011 0.00013 -0.00018 -0.00010 0.00000 159 2S 0.00007 0.00008 0.00246 0.00002 0.00000 160 22 O 1S -0.06277 0.99073 -0.00008 -0.00005 0.00016 161 2S -0.00156 0.02567 -0.00007 -0.00003 0.00050 162 2PX -0.00001 0.00020 0.00008 -0.00008 0.00004 163 2PY 0.00007 -0.00086 0.00000 -0.00003 -0.00003 164 2PZ 0.00003 -0.00014 -0.00006 0.00006 -0.00002 165 3S -0.00100 0.01302 0.00167 0.00075 -0.00465 166 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0.00754 188 4XZ 0.00382 189 4YZ 0.00629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926555 0.368701 0.551154 -0.050665 -0.044480 0.007153 2 H 0.368701 0.622242 -0.050678 -0.007450 0.006254 -0.000136 3 C 0.551154 -0.050678 4.926899 0.368707 0.511282 -0.041426 4 H -0.050665 -0.007450 0.368707 0.622227 -0.053711 -0.007465 5 C -0.044480 0.006254 0.511282 -0.053711 5.029763 0.363139 6 H 0.007153 -0.000136 -0.041426 -0.007465 0.363139 0.610286 7 C 0.511440 -0.053711 -0.044516 0.006254 -0.023850 0.000207 8 H -0.041434 -0.007465 0.007152 -0.000136 0.000206 -0.000004 9 C -0.021570 0.005456 -0.030720 -0.000187 -0.035368 0.005445 10 C -0.030722 -0.000188 -0.021552 0.005455 0.375276 -0.049997 11 H 0.003917 -0.000192 0.000943 0.000016 0.001751 -0.000175 12 H -0.006113 -0.000043 0.002113 0.000006 0.002051 -0.000125 13 H 0.002116 0.000006 -0.006118 -0.000043 -0.038342 -0.000811 14 H 0.000942 0.000016 0.003920 -0.000192 -0.034002 -0.000703 15 C -0.000148 0.000000 -0.000148 0.000000 0.000315 -0.000094 16 C -0.034383 0.001183 -0.033019 -0.000002 -0.011958 0.001873 17 C -0.032979 -0.000001 -0.034510 0.001182 0.159219 -0.014299 18 H -0.000070 0.000000 -0.000070 0.000000 0.000910 0.000011 19 H -0.006341 0.000552 0.002524 0.000003 0.001796 -0.000049 20 H 0.002517 0.000003 -0.006345 0.000553 -0.031353 -0.001375 21 H 0.000013 0.000000 0.000013 0.000000 -0.000132 0.000001 22 O 0.000992 0.000002 0.001075 -0.000032 -0.021093 0.001402 23 O 0.001069 -0.000032 0.000994 0.000002 -0.000633 -0.000023 7 8 9 10 11 12 1 C 0.511440 -0.041434 -0.021570 -0.030722 0.003917 -0.006113 2 H -0.053711 -0.007465 0.005456 -0.000188 -0.000192 -0.000043 3 C -0.044516 0.007152 -0.030720 -0.021552 0.000943 0.002113 4 H 0.006254 -0.000136 -0.000187 0.005455 0.000016 0.000006 5 C -0.023850 0.000206 -0.035368 0.375276 0.001751 0.002051 6 H 0.000207 -0.000004 0.005445 -0.049997 -0.000175 -0.000125 7 C 5.029694 0.363142 0.375316 -0.035379 -0.033999 -0.038355 8 H 0.363142 0.610288 -0.050002 0.005445 -0.000703 -0.000809 9 C 0.375316 -0.050002 5.061486 0.339166 0.352020 0.372533 10 C -0.035379 0.005445 0.339166 5.061546 -0.030476 -0.032930 11 H -0.033999 -0.000703 0.352020 -0.030476 0.608702 -0.040778 12 H -0.038355 -0.000809 0.372533 -0.032930 -0.040778 0.604338 13 H 0.002046 -0.000125 -0.032920 0.372521 0.004663 -0.013181 14 H 0.001755 -0.000175 -0.030484 0.352026 -0.014024 0.004662 15 C 0.000315 -0.000093 -0.000421 -0.000418 -0.000779 -0.000022 16 C 0.159082 -0.014273 -0.009634 -0.018651 -0.012458 0.002673 17 C -0.011944 0.001867 -0.018624 -0.009674 0.001400 0.000377 18 H 0.000908 0.000011 0.000556 0.000553 -0.001632 0.000046 19 H -0.031304 -0.001367 0.001365 0.000293 0.000686 -0.000098 20 H 0.001796 -0.000049 0.000291 0.001371 -0.000069 0.000006 21 H -0.000132 0.000001 0.000098 0.000098 0.000316 -0.000002 22 O -0.000630 -0.000023 0.001085 -0.007163 -0.000046 -0.000035 23 O -0.021067 0.001400 -0.007170 0.001091 0.016359 0.000097 13 14 15 16 17 18 1 C 0.002116 0.000942 -0.000148 -0.034383 -0.032979 -0.000070 2 H 0.000006 0.000016 0.000000 0.001183 -0.000001 0.000000 3 C -0.006118 0.003920 -0.000148 -0.033019 -0.034510 -0.000070 4 H -0.000043 -0.000192 0.000000 -0.000002 0.001182 0.000000 5 C -0.038342 -0.034002 0.000315 -0.011958 0.159219 0.000910 6 H -0.000811 -0.000703 -0.000094 0.001873 -0.014299 0.000011 7 C 0.002046 0.001755 0.000315 0.159082 -0.011944 0.000908 8 H -0.000125 -0.000175 -0.000093 -0.014273 0.001867 0.000011 9 C -0.032920 -0.030484 -0.000421 -0.009634 -0.018624 0.000556 10 C 0.372521 0.352026 -0.000418 -0.018651 -0.009674 0.000553 11 H 0.004663 -0.014024 -0.000779 -0.012458 0.001400 -0.001632 12 H -0.013181 0.004662 -0.000022 0.002673 0.000377 0.000046 13 H 0.604315 -0.040767 -0.000022 0.000377 0.002676 0.000046 14 H -0.040767 0.608698 -0.000780 0.001400 -0.012438 -0.001631 15 C -0.000022 -0.000780 4.680548 -0.052124 -0.052130 0.357227 16 C 0.000377 0.001400 -0.052124 4.956431 0.452963 0.005200 17 C 0.002676 -0.012438 -0.052130 0.452963 4.956521 0.005196 18 H 0.000046 -0.001631 0.357227 0.005200 0.005196 0.641508 19 H 0.000006 -0.000069 0.005573 0.382442 -0.039911 -0.000368 20 H -0.000098 0.000686 0.005571 -0.039910 0.382446 -0.000368 21 H -0.000002 0.000316 0.364828 0.003052 0.003055 -0.062044 22 O 0.000097 0.016345 0.246450 -0.032238 0.209139 -0.047742 23 O -0.000035 -0.000048 0.246426 0.209196 -0.032252 -0.047735 19 20 21 22 23 1 C -0.006341 0.002517 0.000013 0.000992 0.001069 2 H 0.000552 0.000003 0.000000 0.000002 -0.000032 3 C 0.002524 -0.006345 0.000013 0.001075 0.000994 4 H 0.000003 0.000553 0.000000 -0.000032 0.000002 5 C 0.001796 -0.031353 -0.000132 -0.021093 -0.000633 6 H -0.000049 -0.001375 0.000001 0.001402 -0.000023 7 C -0.031304 0.001796 -0.000132 -0.000630 -0.021067 8 H -0.001367 -0.000049 0.000001 -0.000023 0.001400 9 C 0.001365 0.000291 0.000098 0.001085 -0.007170 10 C 0.000293 0.001371 0.000098 -0.007163 0.001091 11 H 0.000686 -0.000069 0.000316 -0.000046 0.016359 12 H -0.000098 0.000006 -0.000002 -0.000035 0.000097 13 H 0.000006 -0.000098 -0.000002 0.000097 -0.000035 14 H -0.000069 0.000686 0.000316 0.016345 -0.000048 15 C 0.005573 0.005571 0.364828 0.246450 0.246426 16 C 0.382442 -0.039910 0.003052 -0.032238 0.209196 17 C -0.039911 0.382446 0.003055 0.209139 -0.032252 18 H -0.000368 -0.000368 -0.062044 -0.047742 -0.047735 19 H 0.551222 -0.001043 0.000111 0.002415 -0.037953 20 H -0.001043 0.551310 0.000111 -0.037960 0.002415 21 H 0.000111 0.000111 0.610365 -0.037524 -0.037521 22 O 0.002415 -0.037960 -0.037524 8.238553 -0.040235 23 O -0.037953 0.002415 -0.037521 -0.040235 8.238438 Mulliken charges: 1 1 C -0.107663 2 H 0.115483 3 C -0.107673 4 H 0.115479 5 C -0.157038 6 H 0.127165 7 C -0.157067 8 H 0.127146 9 C -0.277715 10 C -0.277692 11 H 0.144558 12 H 0.143588 13 H 0.143594 14 H 0.144546 15 C 0.199927 16 C 0.082778 17 C 0.082724 18 H 0.149489 19 H 0.169517 20 H 0.169492 21 H 0.154982 22 O -0.492835 23 O -0.492783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007819 3 C 0.007805 5 C -0.029873 7 C -0.029921 9 C 0.010431 10 C 0.010448 15 C 0.504398 16 C 0.252295 17 C 0.252215 22 O -0.492835 23 O -0.492783 APT charges: 1 1 C -0.484206 2 H 0.584575 3 C -0.484363 4 H 0.584558 5 C -0.592992 6 H 0.460176 7 C -0.592920 8 H 0.460192 9 C -0.861257 10 C -0.861211 11 H 0.334939 12 H 0.546150 13 H 0.546127 14 H 0.334979 15 C -0.539835 16 C -0.365189 17 C -0.365269 18 H 0.319904 19 H 0.517955 20 H 0.518041 21 H 0.630611 22 O -0.345529 23 O -0.345436 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100369 3 C 0.100195 5 C -0.132816 7 C -0.132728 9 C 0.019831 10 C 0.019895 15 C 0.410680 16 C 0.152767 17 C 0.152772 22 O -0.345529 23 O -0.345436 Electronic spatial extent (au): = 1390.8369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= -0.0001 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8584 YY= -66.1591 ZZ= -61.7277 XY= 0.0013 XZ= -2.6009 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2766 YY= -1.5774 ZZ= 2.8540 XY= 0.0013 XZ= -2.6009 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8769 YYY= 0.0081 ZZZ= -2.9515 XYY= 5.2674 XXY= -0.0091 XXZ= 1.4963 XZZ= -3.9434 YZZ= -0.0032 YYZ= -5.0915 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5922 YYYY= -454.7174 ZZZZ= -407.1471 XXXY= 0.0204 XXXZ= -19.5300 YYYX= -0.0022 YYYZ= -0.0023 ZZZX= 0.3719 ZZZY= 0.0141 XXYY= -253.5494 XXZZ= -216.4305 YYZZ= -137.9495 XXYZ= -0.0121 YYXZ= -3.5035 ZZXY= -0.0044 N-N= 6.604934572479D+02 E-N=-2.486040914152D+03 KE= 4.958095085472D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170444 29.026887 2 O -19.170416 29.026911 3 O -10.293252 15.889667 4 O -10.241240 15.882511 5 O -10.240712 15.893946 6 O -10.188202 15.890840 7 O -10.188170 15.885646 8 O -10.180507 15.882655 9 O -10.180311 15.889292 10 O -10.166796 15.876193 11 O -10.166284 15.886103 12 O -1.088071 2.283550 13 O -0.999381 2.767628 14 O -0.835085 1.394706 15 O -0.760561 1.677540 16 O -0.734134 1.497482 17 O -0.732313 1.513692 18 O -0.641315 1.900764 19 O -0.612375 1.610889 20 O -0.599428 1.542357 21 O -0.587121 1.401524 22 O -0.527545 1.247108 23 O -0.511451 1.103856 24 O -0.493558 1.049598 25 O -0.470955 1.359546 26 O -0.443156 1.027853 27 O -0.442924 1.608463 28 O -0.434987 1.690132 29 O -0.406473 1.392581 30 O -0.399572 1.219045 31 O -0.388392 1.812008 32 O -0.385875 1.223113 33 O -0.372170 1.422897 34 O -0.355793 1.385025 35 O -0.347156 2.473903 36 O -0.324459 1.482125 37 O -0.317519 1.405738 38 O -0.313658 1.774146 39 O -0.279434 1.502706 40 O -0.202596 1.352123 41 O -0.183883 1.752005 42 V 0.000739 1.510784 43 V 0.017743 1.637665 44 V 0.080533 0.954768 45 V 0.107047 1.041353 46 V 0.113919 1.991198 47 V 0.120979 0.961763 48 V 0.125969 1.514103 49 V 0.132783 1.334337 50 V 0.144515 1.274122 51 V 0.146386 1.254222 52 V 0.164474 1.924930 53 V 0.168397 1.646731 54 V 0.175849 1.299197 55 V 0.191582 1.262864 56 V 0.192288 1.997567 57 V 0.203078 1.233073 58 V 0.228775 1.228804 59 V 0.235368 1.167235 60 V 0.242935 1.427135 61 V 0.252975 1.464764 62 V 0.309587 1.689237 63 V 0.313846 1.507982 64 V 0.327892 1.919347 65 V 0.358490 2.545097 66 V 0.437461 1.981474 67 V 0.471548 1.808815 68 V 0.475891 1.813577 69 V 0.493250 1.677262 70 V 0.513309 2.067410 71 V 0.522676 1.954917 72 V 0.542359 2.476036 73 V 0.544423 1.920652 74 V 0.552829 1.951700 75 V 0.561827 2.277125 76 V 0.574670 2.142446 77 V 0.605505 2.269542 78 V 0.618988 1.980515 79 V 0.636765 1.989854 80 V 0.646217 2.490599 81 V 0.677811 2.473470 82 V 0.688265 2.500746 83 V 0.708617 2.479214 84 V 0.722650 2.481071 85 V 0.745060 2.569239 86 V 0.771365 2.526734 87 V 0.778577 2.228519 88 V 0.801057 2.668599 89 V 0.807654 2.458749 90 V 0.816148 2.575260 91 V 0.834039 2.514503 92 V 0.850858 2.703275 93 V 0.851661 2.261452 94 V 0.856989 2.778628 95 V 0.881756 2.806312 96 V 0.882719 2.627012 97 V 0.888651 2.727433 98 V 0.893904 2.460833 99 V 0.896022 2.577733 100 V 0.914006 2.683318 101 V 0.924714 2.584055 102 V 0.941915 2.582428 103 V 0.952609 2.695545 104 V 1.007914 2.239641 105 V 1.014799 2.431950 106 V 1.026738 2.835735 107 V 1.038010 2.336851 108 V 1.097702 3.176041 109 V 1.098682 2.941734 110 V 1.129616 2.461228 111 V 1.187394 2.701859 112 V 1.188676 3.036654 113 V 1.223302 2.411631 114 V 1.236766 2.496529 115 V 1.281798 2.619810 116 V 1.292354 2.575792 117 V 1.378412 2.658474 118 V 1.379663 2.833298 119 V 1.428258 2.612360 120 V 1.444515 2.590208 121 V 1.451017 2.633014 122 V 1.482568 2.611929 123 V 1.502779 2.854306 124 V 1.518753 2.815071 125 V 1.531062 2.760418 126 V 1.622113 2.793438 127 V 1.647147 2.765061 128 V 1.665528 2.877753 129 V 1.713895 2.911186 130 V 1.736654 2.905695 131 V 1.771978 2.929474 132 V 1.775590 3.074884 133 V 1.795629 3.099262 134 V 1.855927 3.224024 135 V 1.862751 3.107615 136 V 1.899395 3.317325 137 V 1.915619 3.229714 138 V 1.931439 3.860330 139 V 1.969228 3.391445 140 V 1.987819 3.402629 141 V 1.993960 3.617277 142 V 2.005385 3.415500 143 V 2.027552 3.666206 144 V 2.032414 3.533184 145 V 2.057466 3.452166 146 V 2.104174 3.470958 147 V 2.128651 3.540961 148 V 2.158775 3.709528 149 V 2.163809 3.695880 150 V 2.218055 3.479254 151 V 2.240117 3.497988 152 V 2.258266 3.596300 153 V 2.270211 3.523026 154 V 2.304356 3.965295 155 V 2.314283 3.629714 156 V 2.320763 3.612418 157 V 2.385408 3.744539 158 V 2.409798 3.825915 159 V 2.411499 3.714468 160 V 2.445116 3.898474 161 V 2.457702 3.856425 162 V 2.484107 3.900985 163 V 2.525441 3.951427 164 V 2.547663 4.030186 165 V 2.595627 4.300139 166 V 2.629195 4.422938 167 V 2.673290 4.227666 168 V 2.691288 4.250881 169 V 2.698575 4.367763 170 V 2.704154 4.335461 171 V 2.737012 4.261366 172 V 2.756532 4.301632 173 V 2.834006 4.415767 174 V 2.849206 4.641409 175 V 2.859955 4.635441 176 V 2.945379 4.770572 177 V 3.118528 4.888151 178 V 3.142343 4.867318 179 V 4.014551 10.856290 180 V 4.145357 10.684678 181 V 4.149617 10.153419 182 V 4.251730 10.325571 183 V 4.276328 10.302853 184 V 4.373844 10.564954 185 V 4.412381 10.414680 186 V 4.468010 10.422293 187 V 4.512088 10.458731 188 V 4.677900 10.784186 189 V 4.941046 11.865255 Total kinetic energy from orbitals= 4.958095085472D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.528 0.012 175.141 -1.190 0.010 128.423 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018747671 0.018713769 0.000417137 2 1 -0.000350929 -0.000821394 -0.002239136 3 6 0.018771216 -0.018689781 0.000415816 4 1 -0.000349941 0.000824016 -0.002244801 5 6 -0.019812755 -0.001084369 -0.007035664 6 1 0.004474178 0.000255194 0.000206998 7 6 -0.019821204 0.001086999 -0.007017920 8 1 0.004472766 -0.000264519 0.000206346 9 6 -0.000885509 -0.008989725 0.012538682 10 6 -0.000881425 0.008975367 0.012548140 11 1 0.008481232 0.000242014 -0.003090577 12 1 -0.004652490 0.001710860 -0.004542491 13 1 -0.004653562 -0.001708280 -0.004548794 14 1 0.008478952 -0.000233397 -0.003092731 15 6 0.021051560 0.000016024 -0.021543837 16 6 -0.001335053 -0.021258852 0.022364886 17 6 -0.001340453 0.021236601 0.022377953 18 1 -0.007457125 -0.000001843 -0.001849612 19 1 -0.003594832 0.005366185 -0.009570792 20 1 -0.003582804 -0.005362321 -0.009556994 21 1 -0.000674051 -0.000005094 0.008315324 22 8 -0.007538626 -0.017455723 -0.001537168 23 8 -0.007546816 0.017448267 -0.001520764 ------------------------------------------------------------------- Cartesian Forces: Max 0.022377953 RMS 0.010079766 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015335286 RMS 0.003645421 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09478 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33256 0.33973 0.35163 Eigenvalues --- 0.35183 0.36043 0.36146 0.38802 0.38926 Eigenvalues --- 0.40718 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D98 1 -0.55225 -0.55190 -0.18644 0.18641 -0.13883 D95 R23 D85 D87 D15 1 0.13878 0.13838 0.11766 -0.11765 0.11478 RFO step: Lambda0=4.438290664D-03 Lambda=-1.42233207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190528 RMS(Int)= 0.00050413 Iteration 2 RMS(Cart)= 0.00052617 RMS(Int)= 0.00021434 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R2 2.65762 -0.01367 0.00000 -0.00169 -0.00221 2.65541 R3 2.62791 0.01534 0.00000 -0.00355 -0.00380 2.62411 R4 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R5 2.62801 0.01533 0.00000 -0.00359 -0.00384 2.62418 R6 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R7 2.84866 0.00305 0.00000 0.00833 0.00846 2.85712 R8 4.05154 0.00078 0.00000 0.17521 0.17538 4.22692 R9 2.05899 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R10 2.84860 0.00305 0.00000 0.00835 0.00847 2.85707 R11 4.05330 0.00079 0.00000 0.17501 0.17518 4.22848 R12 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R13 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R14 2.09785 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R15 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R16 2.09492 -0.00748 0.00000 -0.01616 -0.01601 2.07891 R17 4.29230 0.00202 0.00000 0.05760 0.05766 4.34996 R18 4.29139 0.00203 0.00000 0.05768 0.05774 4.34913 R19 2.07411 -0.00234 0.00000 -0.00116 -0.00143 2.07269 R20 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R21 2.74456 -0.01321 0.00000 -0.03747 -0.03752 2.70704 R22 2.74460 -0.01321 0.00000 -0.03747 -0.03752 2.70709 R23 2.64721 0.00407 0.00000 -0.01754 -0.01700 2.63022 R24 2.02845 0.00229 0.00000 0.00380 0.00380 2.03224 R25 2.66894 -0.00857 0.00000 -0.02609 -0.02628 2.64265 R26 2.02851 0.00228 0.00000 0.00377 0.00377 2.03228 R27 2.66909 -0.00857 0.00000 -0.02612 -0.02632 2.64277 A1 2.09695 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A2 2.11455 -0.00009 0.00000 -0.00850 -0.00858 2.10597 A3 2.05850 -0.00021 0.00000 0.00590 0.00567 2.06417 A4 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09462 A5 2.05843 -0.00022 0.00000 0.00589 0.00566 2.06409 A6 2.11457 -0.00009 0.00000 -0.00848 -0.00857 2.10600 A7 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A8 2.09752 -0.00051 0.00000 0.00066 0.00116 2.09868 A9 1.66926 0.00668 0.00000 0.03123 0.03100 1.70026 A10 2.00366 0.00024 0.00000 0.01006 0.01001 2.01366 A11 1.71076 0.00004 0.00000 0.00503 0.00553 1.71629 A12 1.69738 -0.00309 0.00000 -0.03401 -0.03407 1.66331 A13 2.10640 -0.00134 0.00000 -0.01238 -0.01280 2.09360 A14 2.09768 -0.00051 0.00000 0.00064 0.00114 2.09881 A15 1.66897 0.00668 0.00000 0.03126 0.03103 1.70000 A16 2.00373 0.00024 0.00000 0.01005 0.01000 2.01373 A17 1.71083 0.00004 0.00000 0.00506 0.00556 1.71639 A18 1.69694 -0.00308 0.00000 -0.03395 -0.03402 1.66292 A19 1.96885 -0.00116 0.00000 -0.00094 -0.00131 1.96754 A20 1.91825 -0.00015 0.00000 0.00336 0.00375 1.92200 A21 1.88374 0.00038 0.00000 -0.00507 -0.00511 1.87863 A22 1.93016 0.00093 0.00000 0.00725 0.00707 1.93723 A23 1.91225 0.00039 0.00000 -0.00331 -0.00302 1.90923 A24 1.84596 -0.00035 0.00000 -0.00171 -0.00184 1.84412 A25 1.96885 -0.00115 0.00000 -0.00093 -0.00129 1.96756 A26 1.88370 0.00038 0.00000 -0.00509 -0.00512 1.87857 A27 1.91828 -0.00015 0.00000 0.00337 0.00376 1.92204 A28 1.91224 0.00039 0.00000 -0.00330 -0.00301 1.90923 A29 1.93017 0.00093 0.00000 0.00723 0.00704 1.93721 A30 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84413 A31 2.14640 -0.00067 0.00000 0.00474 0.00488 2.15127 A32 2.14662 -0.00067 0.00000 0.00473 0.00487 2.15148 A33 2.02285 -0.00537 0.00000 -0.05675 -0.05655 1.96630 A34 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90545 A35 1.89784 -0.00030 0.00000 0.00784 0.00760 1.90544 A36 1.88857 0.00115 0.00000 0.01768 0.01731 1.90588 A37 1.88855 0.00114 0.00000 0.01767 0.01731 1.90586 A38 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A39 1.88078 -0.00064 0.00000 -0.00869 -0.00863 1.87215 A40 1.53260 0.00303 0.00000 0.00502 0.00436 1.53695 A41 1.79120 0.00538 0.00000 0.01995 0.01980 1.81100 A42 2.30134 -0.00511 0.00000 -0.03764 -0.03743 2.26392 A43 1.90604 -0.00242 0.00000 -0.00155 -0.00171 1.90433 A44 1.94100 0.00391 0.00000 0.03389 0.03379 1.97480 A45 1.88100 -0.00062 0.00000 -0.00868 -0.00862 1.87238 A46 1.53337 0.00302 0.00000 0.00487 0.00420 1.53757 A47 1.79121 0.00538 0.00000 0.01994 0.01978 1.81099 A48 2.30101 -0.00510 0.00000 -0.03756 -0.03735 2.26366 A49 1.90594 -0.00243 0.00000 -0.00155 -0.00170 1.90424 A50 1.94084 0.00391 0.00000 0.03390 0.03381 1.97465 A51 1.07249 -0.00008 0.00000 -0.00572 -0.00591 1.06658 A52 1.81212 -0.00011 0.00000 -0.00103 -0.00105 1.81108 A53 1.81232 -0.00011 0.00000 -0.00103 -0.00105 1.81127 A54 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87000 A55 1.87451 0.00011 0.00000 -0.00452 -0.00452 1.86999 D1 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D2 2.96972 -0.00233 0.00000 -0.03182 -0.03209 2.93763 D3 -2.96999 0.00233 0.00000 0.03188 0.03215 -2.93784 D4 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D5 -0.01409 0.00297 0.00000 0.04318 0.04305 0.02896 D6 2.69913 -0.00134 0.00000 0.04101 0.04099 2.74012 D7 -1.80828 -0.00098 0.00000 0.02037 0.02023 -1.78805 D8 2.95397 0.00062 0.00000 0.01168 0.01139 2.96535 D9 -0.61600 -0.00369 0.00000 0.00951 0.00933 -0.60667 D10 1.15978 -0.00333 0.00000 -0.01113 -0.01143 1.14835 D11 -2.95436 -0.00061 0.00000 -0.01156 -0.01127 -2.96563 D12 0.61637 0.00369 0.00000 -0.00953 -0.00935 0.60702 D13 -1.16007 0.00334 0.00000 0.01119 0.01149 -1.14858 D14 0.01365 -0.00297 0.00000 -0.04311 -0.04298 -0.02932 D15 -2.69880 0.00133 0.00000 -0.04107 -0.04106 -2.73986 D16 1.80794 0.00098 0.00000 -0.02035 -0.02021 1.78772 D17 -0.58726 -0.00322 0.00000 0.01130 0.01111 -0.57615 D18 1.52785 -0.00319 0.00000 0.00307 0.00304 1.53089 D19 -2.75010 -0.00348 0.00000 0.00002 0.00001 -2.75009 D20 2.95951 0.00120 0.00000 0.01834 0.01820 2.97770 D21 -1.20856 0.00123 0.00000 0.01012 0.01012 -1.19844 D22 0.79667 0.00094 0.00000 0.00707 0.00710 0.80376 D23 1.17332 0.00265 0.00000 0.02739 0.02697 1.20029 D24 -2.99475 0.00267 0.00000 0.01917 0.01889 -2.97586 D25 -0.98952 0.00238 0.00000 0.01612 0.01587 -0.97366 D26 1.01701 -0.00248 0.00000 -0.01741 -0.01716 0.99984 D27 -1.31383 0.00196 0.00000 0.02338 0.02344 -1.29039 D28 3.02762 -0.00299 0.00000 -0.01344 -0.01350 3.01412 D29 -3.13468 -0.00233 0.00000 -0.02199 -0.02168 3.12683 D30 0.81767 0.00211 0.00000 0.01879 0.01892 0.83659 D31 -1.12407 -0.00284 0.00000 -0.01802 -0.01802 -1.14208 D32 -1.10275 -0.00276 0.00000 -0.01805 -0.01766 -1.12041 D33 2.84960 0.00168 0.00000 0.02274 0.02295 2.87254 D34 0.90786 -0.00326 0.00000 -0.01408 -0.01399 0.89387 D35 0.58671 0.00322 0.00000 -0.01127 -0.01109 0.57563 D36 2.74952 0.00348 0.00000 0.00001 0.00003 2.74955 D37 -1.52843 0.00320 0.00000 -0.00304 -0.00300 -1.53143 D38 -2.95934 -0.00120 0.00000 -0.01844 -0.01829 -2.97763 D39 -0.79653 -0.00094 0.00000 -0.00715 -0.00718 -0.80371 D40 1.20870 -0.00123 0.00000 -0.01020 -0.01020 1.19850 D41 -1.17328 -0.00265 0.00000 -0.02742 -0.02700 -1.20028 D42 0.98953 -0.00238 0.00000 -0.01614 -0.01588 0.97364 D43 2.99476 -0.00267 0.00000 -0.01919 -0.01891 2.97585 D44 -1.01673 0.00249 0.00000 0.01741 0.01716 -0.99957 D45 1.31409 -0.00195 0.00000 -0.02338 -0.02344 1.29065 D46 -3.02737 0.00299 0.00000 0.01344 0.01350 -3.01387 D47 3.13495 0.00234 0.00000 0.02199 0.02168 -3.12655 D48 -0.81741 -0.00211 0.00000 -0.01879 -0.01892 -0.83633 D49 1.12432 0.00284 0.00000 0.01803 0.01802 1.14234 D50 1.10303 0.00276 0.00000 0.01804 0.01764 1.12068 D51 -2.84933 -0.00168 0.00000 -0.02275 -0.02296 -2.87229 D52 -0.90760 0.00326 0.00000 0.01407 0.01398 -0.89362 D53 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00028 D54 -2.09850 0.00000 0.00000 0.00933 0.00938 -2.08913 D55 2.15658 -0.00034 0.00000 0.00916 0.00931 2.16589 D56 -2.15592 0.00034 0.00000 -0.00919 -0.00935 -2.16527 D57 2.02846 0.00035 0.00000 0.00015 0.00005 2.02851 D58 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00034 D59 2.09916 0.00000 0.00000 -0.00936 -0.00941 2.08975 D60 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00034 D61 -2.02775 -0.00035 0.00000 -0.00018 -0.00008 -2.02783 D62 -1.72204 0.00041 0.00000 -0.02539 -0.02541 -1.74744 D63 0.46312 -0.00052 0.00000 -0.01905 -0.01931 0.44382 D64 2.53201 0.00023 0.00000 -0.02017 -0.02026 2.51175 D65 1.72132 -0.00041 0.00000 0.02544 0.02546 1.74678 D66 -0.46387 0.00052 0.00000 0.01910 0.01935 -0.44452 D67 -2.53276 -0.00023 0.00000 0.02022 0.02031 -2.51245 D68 -0.50832 0.00079 0.00000 0.02373 0.02386 -0.48445 D69 1.20951 0.00071 0.00000 0.02211 0.02221 1.23172 D70 0.50866 -0.00079 0.00000 -0.02374 -0.02388 0.48478 D71 -1.20884 -0.00071 0.00000 -0.02213 -0.02222 -1.23107 D72 2.58736 0.00006 0.00000 0.00316 0.00325 2.59061 D73 -2.58764 -0.00006 0.00000 -0.00311 -0.00321 -2.59085 D74 -1.56463 -0.00246 0.00000 -0.00745 -0.00740 -1.57203 D75 -0.45645 -0.00257 0.00000 -0.01371 -0.01386 -0.47031 D76 0.45622 0.00258 0.00000 0.01375 0.01390 0.47012 D77 1.56440 0.00246 0.00000 0.00748 0.00743 1.57183 D78 1.98671 0.00038 0.00000 -0.00154 -0.00163 1.98507 D79 -2.08572 -0.00575 0.00000 -0.05530 -0.05562 -2.14134 D80 -0.05727 -0.00153 0.00000 -0.02046 -0.02049 -0.07777 D81 -1.98686 -0.00038 0.00000 0.00157 0.00166 -1.98519 D82 2.08561 0.00575 0.00000 0.05532 0.05564 2.14125 D83 0.05715 0.00152 0.00000 0.02048 0.02051 0.07766 D84 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D85 1.80710 0.00098 0.00000 -0.02208 -0.02176 1.78534 D86 -1.93360 -0.00478 0.00000 -0.01810 -0.01785 -1.95144 D87 -1.80623 -0.00098 0.00000 0.02189 0.02158 -1.78465 D88 0.00101 0.00000 0.00000 -0.00020 -0.00020 0.00081 D89 2.54350 -0.00576 0.00000 0.00378 0.00372 2.54722 D90 1.93324 0.00478 0.00000 0.01815 0.01790 1.95113 D91 -2.54270 0.00576 0.00000 -0.00395 -0.00389 -2.54659 D92 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00018 D93 1.95626 0.00008 0.00000 -0.01351 -0.01348 1.94278 D94 -0.03599 -0.00082 0.00000 -0.01267 -0.01259 -0.04858 D95 -2.71114 0.00651 0.00000 0.00816 0.00841 -2.70273 D96 -1.95613 -0.00009 0.00000 0.01346 0.01343 -1.94270 D97 0.03633 0.00082 0.00000 0.01262 0.01254 0.04887 D98 2.71046 -0.00651 0.00000 -0.00805 -0.00830 2.70217 Item Value Threshold Converged? Maximum Force 0.015335 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121790 0.001800 NO RMS Displacement 0.031908 0.001200 NO Predicted change in Energy=-4.917055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072754 -0.701828 -0.678222 2 1 0 2.657124 -1.245084 -1.416800 3 6 0 2.072296 0.703352 -0.677519 4 1 0 2.656342 1.247750 -1.415503 5 6 0 1.134595 1.360225 0.108355 6 1 0 0.998256 2.436053 0.007321 7 6 0 1.135659 -1.360172 0.107084 8 1 0 0.999858 -2.435942 0.004789 9 6 0 0.710177 -0.776744 1.435394 10 6 0 0.709783 0.775172 1.436197 11 1 0 -0.275430 -1.171301 1.723764 12 1 0 1.413119 -1.142976 2.201610 13 1 0 1.412799 1.140970 2.202549 14 1 0 -0.275929 1.168911 1.725306 15 6 0 -2.384092 -0.000455 0.350409 16 6 0 -0.689460 -0.695474 -1.003792 17 6 0 -0.689522 0.696376 -1.003009 18 1 0 -2.236821 -0.000989 1.437295 19 1 0 -0.418861 -1.382148 -1.785953 20 1 0 -0.419558 1.383757 -1.784796 21 1 0 -3.445334 -0.000476 0.067158 22 8 0 -1.746929 1.153606 -0.210156 23 8 0 -1.746598 -1.153797 -0.211321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087251 0.000000 3 C 1.405181 2.164478 0.000000 4 H 2.164490 2.492835 1.087244 0.000000 5 C 2.398105 3.381099 1.388655 2.156504 0.000000 6 H 3.386859 4.281441 2.150539 2.487115 1.089129 7 C 1.388621 2.156461 2.398129 3.381125 2.720398 8 H 2.150525 2.487085 3.386862 4.281444 3.799969 9 C 2.515869 3.484961 2.917268 4.001718 2.551039 10 C 2.917188 4.001645 2.515828 3.484912 1.511924 11 H 3.391741 4.297495 3.846076 4.929715 3.317580 12 H 2.987166 3.827646 3.483220 4.510508 3.274951 13 H 3.482856 4.510131 2.986843 3.827284 2.123939 14 H 3.846156 4.929807 3.391824 4.297570 2.154230 15 C 4.627470 5.485070 4.627243 5.484746 3.780371 16 C 2.781342 3.416471 3.112951 3.891018 2.964784 17 C 3.112978 3.891084 2.780941 3.415988 2.236790 18 H 4.851704 5.800374 4.851498 5.800074 3.871103 19 H 2.810347 3.101088 3.432754 4.063308 3.677260 20 H 3.433044 4.063521 2.810401 3.100973 2.449484 21 H 5.612199 6.402435 5.611966 6.402094 4.777966 22 O 4.272201 5.158041 3.873969 4.566237 2.906428 23 O 3.874239 4.566650 4.272037 5.157846 3.837158 6 7 8 9 10 6 H 0.000000 7 C 3.800021 0.000000 8 H 4.871995 1.089122 0.000000 9 C 3.527668 1.511897 2.209860 0.000000 10 C 2.209848 2.551002 3.527652 1.551917 0.000000 11 H 4.193024 2.154182 2.486071 1.100115 2.200476 12 H 4.218585 2.123959 2.582358 1.102425 2.181704 13 H 2.582269 3.274674 4.218408 2.181704 1.102422 14 H 2.486095 3.317753 4.193182 2.200461 1.100110 15 C 4.182649 3.781096 4.183559 3.369617 3.369362 16 C 3.698269 2.237617 2.626834 2.813399 3.173992 17 C 2.625992 2.965297 3.698794 3.174122 2.813181 18 H 4.295314 3.871753 4.296180 3.047393 3.047114 19 H 4.450023 2.449613 2.515949 3.466744 4.038578 20 H 2.515791 3.677915 4.450557 4.039021 3.467071 21 H 5.068110 4.778689 5.069034 4.443302 4.443073 22 O 3.037762 3.837843 4.525030 3.531495 2.981463 23 O 4.524273 2.907126 3.038687 2.981541 3.531154 11 12 13 14 15 11 H 0.000000 12 H 1.755089 0.000000 13 H 2.902748 2.283946 0.000000 14 H 2.340212 2.902511 1.755091 0.000000 15 C 2.775507 4.376199 4.376032 2.775268 0.000000 16 C 2.799534 3.859495 4.251193 3.330902 2.277870 17 C 3.330913 4.251341 3.859148 2.799652 2.277912 18 H 2.301901 3.900048 3.899925 2.301459 1.096819 19 H 3.518968 4.394771 5.062533 4.342495 3.214848 20 H 4.342705 5.063055 4.394929 3.519603 3.214738 21 H 3.763438 5.428237 5.428098 3.763250 1.098392 22 O 3.363116 4.590949 3.975574 2.431067 1.432504 23 O 2.430883 3.975697 4.590699 3.362791 1.432528 16 17 18 19 20 16 C 0.000000 17 C 1.391851 0.000000 18 H 2.972464 2.972463 0.000000 19 H 1.075416 2.237525 3.949924 0.000000 20 H 2.237413 1.075437 3.949917 2.765905 0.000000 21 H 3.037235 3.037328 1.826959 3.808224 3.808039 22 O 2.273147 1.398493 2.070551 3.267559 2.072287 23 O 1.398432 2.273175 2.070560 2.072316 3.267422 21 22 23 21 H 0.000000 22 O 2.072050 0.000000 23 O 2.072053 2.307404 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068227 -0.701936 -0.708565 2 1 0 2.641887 -1.245256 -1.455445 3 6 0 2.067826 0.703244 -0.707940 4 1 0 2.641206 1.247578 -1.454289 5 6 0 1.141556 1.360196 0.091310 6 1 0 1.003811 2.436023 -0.007817 7 6 0 1.142512 -1.360201 0.090188 8 1 0 1.005216 -2.435972 -0.010076 9 6 0 0.736214 -0.776678 1.424450 10 6 0 0.735882 0.775238 1.425165 11 1 0 -0.245153 -1.171184 1.727002 12 1 0 1.450100 -1.142888 2.180491 13 1 0 1.449869 1.141058 2.181295 14 1 0 -0.245553 1.169027 1.728408 15 6 0 -2.373328 -0.000350 0.384072 16 6 0 -0.698387 -0.695508 -0.994340 17 6 0 -0.698392 0.696343 -0.993641 18 1 0 -2.210427 -0.000823 1.468726 19 1 0 -0.439099 -1.382238 -1.780273 20 1 0 -0.439687 1.383667 -1.779275 21 1 0 -3.438537 -0.000352 0.116127 22 8 0 -1.744261 1.153656 -0.185677 23 8 0 -1.744024 -1.153747 -0.186706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063331 1.0592316 0.9899820 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3020910695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000031 -0.006234 0.000016 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.486813057 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 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 0.008253814 0.006062098 0.001189253 2 1 -0.000580261 -0.000240336 -0.001144129 3 6 0.008263078 -0.006054772 0.001189937 4 1 -0.000580709 0.000241143 -0.001146885 5 6 -0.008649188 -0.000580813 -0.003672700 6 1 0.002392471 0.000225952 0.000484585 7 6 -0.008656224 0.000585285 -0.003669053 8 1 0.002393521 -0.000229131 0.000485113 9 6 0.000210096 -0.002880054 0.004858535 10 6 0.000210735 0.002873697 0.004862313 11 1 0.003324572 -0.000537751 -0.001801203 12 1 -0.001509728 0.000581338 -0.001407258 13 1 -0.001510047 -0.000580929 -0.001409206 14 1 0.003324320 0.000543839 -0.001802612 15 6 0.007255793 0.000005981 -0.007834507 16 6 0.000826999 -0.009571140 0.009123760 17 6 0.000812838 0.009559074 0.009125836 18 1 -0.003959543 -0.000002960 0.000137211 19 1 -0.001639019 0.002793249 -0.004258593 20 1 -0.001627583 -0.002790096 -0.004251959 21 1 -0.000424652 -0.000002042 0.003741886 22 8 -0.004064494 -0.005750757 -0.001402737 23 8 -0.004066788 0.005749125 -0.001397584 ------------------------------------------------------------------- Cartesian Forces: Max 0.009571140 RMS 0.004105003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760839 RMS 0.001409557 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27578 0.28270 0.29835 0.30385 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36147 0.38802 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D98 1 -0.55595 -0.55563 -0.18266 0.18263 -0.14312 D95 R23 D87 D85 D15 1 0.14309 0.13454 -0.11438 0.11438 0.11015 RFO step: Lambda0=7.685040893D-04 Lambda=-3.69168843D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753622 RMS(Int)= 0.00035390 Iteration 2 RMS(Cart)= 0.00034779 RMS(Int)= 0.00016678 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05461 0.00059 0.00000 0.00191 0.00191 2.05651 R2 2.65541 -0.00455 0.00000 0.00381 0.00354 2.65895 R3 2.62411 0.00576 0.00000 -0.00472 -0.00485 2.61927 R4 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R5 2.62418 0.00576 0.00000 -0.00477 -0.00490 2.61928 R6 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R7 2.85712 0.00125 0.00000 0.00507 0.00512 2.86224 R8 4.22692 0.00083 0.00000 0.12882 0.12895 4.35587 R9 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 2.85707 0.00125 0.00000 0.00511 0.00515 2.86222 R11 4.22848 0.00083 0.00000 0.12800 0.12813 4.35661 R12 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R13 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R14 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R15 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R16 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R17 4.34996 0.00153 0.00000 0.07370 0.07369 4.42366 R18 4.34913 0.00153 0.00000 0.07404 0.07404 4.42317 R19 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07450 R20 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R21 2.70704 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R22 2.70709 -0.00402 0.00000 -0.01497 -0.01509 2.69200 R23 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R24 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R25 2.64265 -0.00220 0.00000 -0.01142 -0.01142 2.63124 R26 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R27 2.64277 -0.00220 0.00000 -0.01150 -0.01150 2.63127 A1 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A2 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A3 2.06417 -0.00014 0.00000 0.00345 0.00333 2.06749 A4 2.09462 0.00001 0.00000 -0.00355 -0.00382 2.09080 A5 2.06409 -0.00015 0.00000 0.00349 0.00337 2.06746 A6 2.10600 -0.00008 0.00000 -0.00660 -0.00683 2.09917 A7 2.09357 -0.00069 0.00000 -0.01168 -0.01210 2.08146 A8 2.09868 -0.00030 0.00000 0.00100 0.00123 2.09991 A9 1.70026 0.00292 0.00000 0.02249 0.02237 1.72263 A10 2.01366 0.00020 0.00000 0.00483 0.00494 2.01860 A11 1.71629 0.00019 0.00000 0.01638 0.01660 1.73290 A12 1.66331 -0.00130 0.00000 -0.02545 -0.02541 1.63790 A13 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A14 2.09881 -0.00030 0.00000 0.00093 0.00117 2.09998 A15 1.70000 0.00292 0.00000 0.02264 0.02252 1.72251 A16 2.01373 0.00020 0.00000 0.00480 0.00490 2.01863 A17 1.71639 0.00018 0.00000 0.01642 0.01664 1.73304 A18 1.66292 -0.00130 0.00000 -0.02529 -0.02525 1.63767 A19 1.96754 -0.00039 0.00000 -0.00012 -0.00030 1.96724 A20 1.92200 -0.00001 0.00000 -0.00744 -0.00719 1.91481 A21 1.87863 0.00009 0.00000 -0.00031 -0.00035 1.87828 A22 1.93723 0.00030 0.00000 0.01025 0.01011 1.94734 A23 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A24 1.84412 -0.00013 0.00000 -0.00039 -0.00046 1.84366 A25 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96726 A26 1.87857 0.00009 0.00000 -0.00031 -0.00034 1.87823 A27 1.92204 -0.00001 0.00000 -0.00744 -0.00719 1.91485 A28 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A29 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A30 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A31 2.15127 0.00000 0.00000 0.00520 0.00503 2.15630 A32 2.15148 0.00000 0.00000 0.00511 0.00493 2.15642 A33 1.96630 -0.00221 0.00000 -0.04334 -0.04330 1.92299 A34 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91640 A35 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A36 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A37 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A38 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A39 1.87215 -0.00033 0.00000 -0.00646 -0.00644 1.86571 A40 1.53695 0.00144 0.00000 0.00850 0.00800 1.54496 A41 1.81100 0.00234 0.00000 0.03141 0.03134 1.84234 A42 2.26392 -0.00235 0.00000 -0.03662 -0.03644 2.22747 A43 1.90433 -0.00096 0.00000 -0.00067 -0.00091 1.90342 A44 1.97480 0.00161 0.00000 0.02146 0.02096 1.99576 A45 1.87238 -0.00033 0.00000 -0.00660 -0.00658 1.86579 A46 1.53757 0.00144 0.00000 0.00809 0.00759 1.54516 A47 1.81099 0.00234 0.00000 0.03136 0.03128 1.84227 A48 2.26366 -0.00235 0.00000 -0.03645 -0.03627 2.22739 A49 1.90424 -0.00096 0.00000 -0.00060 -0.00083 1.90340 A50 1.97465 0.00161 0.00000 0.02154 0.02106 1.99571 A51 1.06658 -0.00019 0.00000 -0.00783 -0.00791 1.05867 A52 1.81108 -0.00015 0.00000 -0.00280 -0.00279 1.80829 A53 1.81127 -0.00015 0.00000 -0.00283 -0.00282 1.80845 A54 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A55 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86683 D1 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D2 2.93763 -0.00118 0.00000 -0.03698 -0.03714 2.90049 D3 -2.93784 0.00118 0.00000 0.03715 0.03731 -2.90052 D4 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00005 D5 0.02896 0.00160 0.00000 0.05928 0.05909 0.08805 D6 2.74012 -0.00045 0.00000 0.04455 0.04453 2.78465 D7 -1.78805 -0.00026 0.00000 0.02885 0.02884 -1.75921 D8 2.96535 0.00042 0.00000 0.02233 0.02205 2.98740 D9 -0.60667 -0.00163 0.00000 0.00761 0.00749 -0.59918 D10 1.14835 -0.00144 0.00000 -0.00809 -0.00820 1.14014 D11 -2.96563 -0.00042 0.00000 -0.02212 -0.02184 -2.98747 D12 0.60702 0.00163 0.00000 -0.00780 -0.00768 0.59934 D13 -1.14858 0.00144 0.00000 0.00817 0.00828 -1.14030 D14 -0.02932 -0.00160 0.00000 -0.05905 -0.05887 -0.08819 D15 -2.73986 0.00045 0.00000 -0.04472 -0.04470 -2.78456 D16 1.78772 0.00026 0.00000 -0.02875 -0.02874 1.75898 D17 -0.57615 -0.00147 0.00000 0.00855 0.00843 -0.56772 D18 1.53089 -0.00146 0.00000 0.00538 0.00534 1.53622 D19 -2.75009 -0.00157 0.00000 0.00088 0.00090 -2.74919 D20 2.97770 0.00069 0.00000 0.02612 0.02610 3.00381 D21 -1.19844 0.00070 0.00000 0.02295 0.02301 -1.17543 D22 0.80376 0.00059 0.00000 0.01845 0.01857 0.82234 D23 1.20029 0.00110 0.00000 0.01960 0.01938 1.21967 D24 -2.97586 0.00111 0.00000 0.01644 0.01629 -2.95957 D25 -0.97366 0.00100 0.00000 0.01193 0.01185 -0.96180 D26 0.99984 -0.00104 0.00000 -0.01178 -0.01163 0.98821 D27 -1.29039 0.00100 0.00000 0.02568 0.02573 -1.26466 D28 3.01412 -0.00118 0.00000 -0.00077 -0.00085 3.01327 D29 3.12683 -0.00097 0.00000 -0.01421 -0.01388 3.11294 D30 0.83659 0.00107 0.00000 0.02325 0.02348 0.86007 D31 -1.14208 -0.00111 0.00000 -0.00321 -0.00310 -1.14518 D32 -1.12041 -0.00101 0.00000 -0.01171 -0.01147 -1.13188 D33 2.87254 0.00103 0.00000 0.02575 0.02590 2.89844 D34 0.89387 -0.00115 0.00000 -0.00070 -0.00069 0.89318 D35 0.57563 0.00147 0.00000 -0.00835 -0.00822 0.56740 D36 2.74955 0.00157 0.00000 -0.00068 -0.00070 2.74885 D37 -1.53143 0.00146 0.00000 -0.00518 -0.00513 -1.53656 D38 -2.97763 -0.00069 0.00000 -0.02629 -0.02628 -3.00391 D39 -0.80371 -0.00059 0.00000 -0.01863 -0.01875 -0.82246 D40 1.19850 -0.00070 0.00000 -0.02312 -0.02319 1.17531 D41 -1.20028 -0.00110 0.00000 -0.01966 -0.01944 -1.21972 D42 0.97364 -0.00100 0.00000 -0.01200 -0.01191 0.96173 D43 2.97585 -0.00111 0.00000 -0.01649 -0.01635 2.95950 D44 -0.99957 0.00104 0.00000 0.01172 0.01158 -0.98799 D45 1.29065 -0.00100 0.00000 -0.02573 -0.02578 1.26487 D46 -3.01387 0.00118 0.00000 0.00072 0.00080 -3.01307 D47 -3.12655 0.00097 0.00000 0.01416 0.01382 -3.11273 D48 -0.83633 -0.00107 0.00000 -0.02330 -0.02354 -0.85987 D49 1.14234 0.00111 0.00000 0.00315 0.00304 1.14538 D50 1.12068 0.00101 0.00000 0.01165 0.01141 1.13209 D51 -2.87229 -0.00103 0.00000 -0.02580 -0.02595 -2.89823 D52 -0.89362 0.00115 0.00000 0.00064 0.00063 -0.89299 D53 0.00028 0.00000 0.00000 -0.00010 -0.00010 0.00018 D54 -2.08913 0.00003 0.00000 0.00194 0.00199 -2.08714 D55 2.16589 -0.00007 0.00000 -0.00214 -0.00205 2.16384 D56 -2.16527 0.00007 0.00000 0.00194 0.00185 -2.16342 D57 2.02851 0.00011 0.00000 0.00398 0.00394 2.03244 D58 0.00034 0.00000 0.00000 -0.00010 -0.00010 0.00024 D59 2.08975 -0.00004 0.00000 -0.00215 -0.00220 2.08756 D60 0.00034 0.00000 0.00000 -0.00011 -0.00011 0.00023 D61 -2.02783 -0.00011 0.00000 -0.00419 -0.00415 -2.03197 D62 -1.74744 -0.00017 0.00000 -0.02726 -0.02730 -1.77474 D63 0.44382 -0.00046 0.00000 -0.02545 -0.02568 0.41813 D64 2.51175 -0.00020 0.00000 -0.02304 -0.02315 2.48860 D65 1.74678 0.00017 0.00000 0.02751 0.02754 1.77432 D66 -0.44452 0.00046 0.00000 0.02569 0.02592 -0.41860 D67 -2.51245 0.00020 0.00000 0.02328 0.02339 -2.48906 D68 -0.48445 0.00060 0.00000 0.03152 0.03151 -0.45294 D69 1.23172 0.00048 0.00000 0.02841 0.02841 1.26013 D70 0.48478 -0.00060 0.00000 -0.03164 -0.03162 0.45316 D71 -1.23107 -0.00048 0.00000 -0.02857 -0.02857 -1.25964 D72 2.59061 0.00012 0.00000 0.00455 0.00458 2.59519 D73 -2.59085 -0.00012 0.00000 -0.00445 -0.00448 -2.59534 D74 -1.57203 -0.00082 0.00000 -0.00362 -0.00360 -1.57563 D75 -0.47031 -0.00106 0.00000 -0.01262 -0.01266 -0.48297 D76 0.47012 0.00106 0.00000 0.01269 0.01273 0.48284 D77 1.57183 0.00082 0.00000 0.00369 0.00366 1.57550 D78 1.98507 -0.00028 0.00000 -0.02234 -0.02236 1.96272 D79 -2.14134 -0.00278 0.00000 -0.06248 -0.06254 -2.20389 D80 -0.07777 -0.00102 0.00000 -0.04302 -0.04319 -0.12096 D81 -1.98519 0.00028 0.00000 0.02242 0.02245 -1.96275 D82 2.14125 0.00278 0.00000 0.06255 0.06261 2.20386 D83 0.07766 0.00102 0.00000 0.04310 0.04327 0.12093 D84 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D85 1.78534 0.00053 0.00000 -0.01295 -0.01291 1.77242 D86 -1.95144 -0.00209 0.00000 -0.03276 -0.03258 -1.98402 D87 -1.78465 -0.00053 0.00000 0.01238 0.01234 -1.77231 D88 0.00081 0.00000 0.00000 -0.00060 -0.00060 0.00022 D89 2.54722 -0.00262 0.00000 -0.02041 -0.02026 2.52696 D90 1.95113 0.00209 0.00000 0.03292 0.03274 1.98387 D91 -2.54659 0.00262 0.00000 0.01994 0.01980 -2.52679 D92 -0.00018 0.00000 0.00000 0.00013 0.00013 -0.00005 D93 1.94278 -0.00021 0.00000 -0.01923 -0.01915 1.92363 D94 -0.04858 -0.00057 0.00000 -0.02695 -0.02696 -0.07554 D95 -2.70273 0.00289 0.00000 0.01016 0.01068 -2.69205 D96 -1.94270 0.00021 0.00000 0.01918 0.01911 -1.92360 D97 0.04887 0.00057 0.00000 0.02674 0.02676 0.07563 D98 2.70217 -0.00289 0.00000 -0.00976 -0.01027 2.69190 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118129 0.001800 NO RMS Displacement 0.027495 0.001200 NO Predicted change in Energy=-1.624737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111774 -0.702758 -0.658903 2 1 0 2.677426 -1.242942 -1.415571 3 6 0 2.111379 0.704297 -0.658173 4 1 0 2.676711 1.245587 -1.414288 5 6 0 1.169583 1.364080 0.115697 6 1 0 1.060767 2.443110 0.016645 7 6 0 1.170410 -1.363913 0.114312 8 1 0 1.062182 -2.442893 0.014076 9 6 0 0.721379 -0.779865 1.437696 10 6 0 0.721044 0.778391 1.438531 11 1 0 -0.261659 -1.183094 1.705024 12 1 0 1.410969 -1.142741 2.212465 13 1 0 1.410659 1.140731 2.213526 14 1 0 -0.262111 1.180892 1.706524 15 6 0 -2.415265 -0.000534 0.342074 16 6 0 -0.731360 -0.693486 -1.003168 17 6 0 -0.731536 0.694261 -1.002447 18 1 0 -2.263295 -0.001053 1.429284 19 1 0 -0.454877 -1.350505 -1.810469 20 1 0 -0.455376 1.352124 -1.809175 21 1 0 -3.488924 -0.000587 0.109504 22 8 0 -1.798002 1.148358 -0.230928 23 8 0 -1.797650 -1.148676 -0.232077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088259 0.000000 3 C 1.407055 2.164671 0.000000 4 H 2.164673 2.488530 1.088258 0.000000 5 C 2.399906 3.378600 1.386062 2.150890 0.000000 6 H 3.384889 4.272214 2.140710 2.468382 1.089017 7 C 1.386057 2.150877 2.399926 3.378617 2.727994 8 H 2.140704 2.468357 3.384899 4.272214 3.809844 9 C 2.516917 3.490228 2.920189 4.007442 2.558334 10 C 2.920130 4.007383 2.516880 3.490198 1.514632 11 H 3.384089 4.287180 3.844249 4.925710 3.326035 12 H 2.988221 3.844034 3.484635 4.523223 3.277019 13 H 3.484374 4.522935 2.987999 3.843816 2.123415 14 H 3.844309 4.925782 3.384138 4.287229 2.148031 15 C 4.689259 5.528869 4.689113 5.528638 3.842467 16 C 2.863916 3.477327 3.186531 3.942584 3.016458 17 C 3.186550 3.942646 2.863702 3.477028 2.305029 18 H 4.898382 5.834914 4.898241 5.834696 3.920938 19 H 2.886759 3.158929 3.483628 4.086991 3.703776 20 H 3.483666 4.087022 2.886645 3.158680 2.519080 21 H 5.696605 6.472493 5.696453 6.472244 4.854280 22 O 4.346969 5.210677 3.957649 4.629563 2.995537 23 O 3.957855 4.629886 4.346903 5.210568 3.903762 6 7 8 9 10 6 H 0.000000 7 C 3.809854 0.000000 8 H 4.886005 1.089017 0.000000 9 C 3.538664 1.514624 2.215514 0.000000 10 C 2.215505 2.558310 3.538661 1.558256 0.000000 11 H 4.212932 2.147994 2.489769 1.095638 2.210011 12 H 4.219312 2.123447 2.577782 1.098853 2.183052 13 H 2.577771 3.276837 4.219168 2.183050 1.098852 14 H 2.489757 3.326152 4.213069 2.209998 1.095637 15 C 4.261466 3.842882 4.262081 3.412665 3.412532 16 C 3.753662 2.305421 2.704072 2.841783 3.199656 17 C 2.703585 3.016726 3.753996 3.199736 2.841733 18 H 4.361063 3.921336 4.361674 3.084623 3.084461 19 H 4.475158 2.519230 2.612229 3.501397 4.058447 20 H 2.612003 3.704031 4.475420 4.058609 3.501532 21 H 5.165265 4.854696 5.165900 4.483081 4.482962 22 O 3.148053 3.904121 4.597582 3.584638 3.044595 23 O 4.597101 2.995946 3.148686 3.044613 3.584458 11 12 13 14 15 11 H 0.000000 12 H 1.748373 0.000000 13 H 2.907815 2.283472 0.000000 14 H 2.363987 2.907652 1.748377 0.000000 15 C 2.809644 4.409428 4.409366 2.809549 0.000000 16 C 2.791888 3.889948 4.277817 3.328051 2.263933 17 C 3.328010 4.277916 3.889836 2.792077 2.263939 18 H 2.340898 3.926454 3.926404 2.340640 1.097780 19 H 3.524776 4.439430 5.087142 4.337554 3.209203 20 H 4.337563 5.087355 4.439471 3.525168 3.209162 21 H 3.789359 5.453064 5.453020 3.789286 1.098559 22 O 3.397635 4.638619 4.033722 2.472597 1.424534 23 O 2.472410 4.033739 4.638491 3.397490 1.424544 16 17 18 19 20 16 C 0.000000 17 C 1.387748 0.000000 18 H 2.956876 2.956867 0.000000 19 H 1.076964 2.215967 3.948088 0.000000 20 H 2.215928 1.076967 3.948072 2.702630 0.000000 21 H 3.053245 3.053266 1.801106 3.835885 3.835827 22 O 2.264171 1.392406 2.072183 3.247037 2.082073 23 O 1.392391 2.264174 2.072193 2.082089 3.246989 21 22 23 21 H 0.000000 22 O 2.072482 0.000000 23 O 2.072485 2.297033 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103711 -0.703145 -0.716634 2 1 0 2.648395 -1.243588 -1.488352 3 6 0 2.103477 0.703910 -0.716265 4 1 0 2.647965 1.244941 -1.487708 5 6 0 1.183274 1.363997 0.082908 6 1 0 1.071896 2.443013 -0.013415 7 6 0 1.183789 -1.363997 0.082223 8 1 0 1.072751 -2.442992 -0.014730 9 6 0 0.771193 -0.779555 1.417243 10 6 0 0.771037 0.778702 1.417674 11 1 0 -0.204203 -1.182608 1.711473 12 1 0 1.481686 -1.142302 2.172949 13 1 0 1.481635 1.141170 2.173415 14 1 0 -0.204377 1.181379 1.712360 15 6 0 -2.394175 -0.000173 0.407644 16 6 0 -0.747776 -0.693658 -0.982983 17 6 0 -0.747794 0.694090 -0.982625 18 1 0 -2.212516 -0.000424 1.490289 19 1 0 -0.493551 -1.350918 -1.797373 20 1 0 -0.493744 1.351712 -1.796780 21 1 0 -3.473795 -0.000171 0.204538 22 8 0 -1.792705 1.148502 -0.182335 23 8 0 -1.792615 -1.148531 -0.182886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097645 1.0247955 0.9593815 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1170303081 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000103 -0.005302 0.000030 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488546612 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0093 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 0.001316722 0.000250847 -0.000000544 2 1 0.000001803 0.000008900 -0.000053369 3 6 0.001322196 -0.000252342 -0.000004624 4 1 0.000002015 -0.000008951 -0.000053244 5 6 -0.000992646 0.000062132 -0.000512105 6 1 0.000298513 0.000082145 0.000329775 7 6 -0.000990043 -0.000056537 -0.000513677 8 1 0.000296787 -0.000081925 0.000329295 9 6 0.000471364 0.000035567 0.000447031 10 6 0.000470887 -0.000037390 0.000450096 11 1 0.000231909 -0.000222044 -0.000409765 12 1 -0.000004549 0.000012243 0.000041688 13 1 -0.000005719 -0.000012599 0.000042256 14 1 0.000233339 0.000224468 -0.000411937 15 6 -0.000131907 -0.000000045 -0.000640929 16 6 0.000534310 -0.001381201 0.001106500 17 6 0.000535223 0.001377692 0.001110326 18 1 -0.000255097 -0.000001677 0.000346095 19 1 -0.000291443 0.000357792 -0.000552344 20 1 -0.000288690 -0.000356464 -0.000553034 21 1 -0.000049633 -0.000000328 0.000215595 22 8 -0.001353923 -0.000041428 -0.000357094 23 8 -0.001351419 0.000041144 -0.000355990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381201 RMS 0.000543307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014736 RMS 0.000248946 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28250 0.29812 0.30384 Eigenvalues --- 0.30982 0.32069 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.55818 -0.55801 -0.18001 0.17992 0.14545 D98 R23 D87 D85 D9 1 -0.14540 0.13254 -0.11204 0.11196 -0.10534 RFO step: Lambda0=3.129217909D-06 Lambda=-2.24053891D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857135 RMS(Int)= 0.00007650 Iteration 2 RMS(Cart)= 0.00006846 RMS(Int)= 0.00004342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R2 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R3 2.61927 0.00101 0.00000 0.00048 0.00048 2.61975 R4 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R5 2.61928 0.00101 0.00000 0.00044 0.00044 2.61972 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R8 4.35587 0.00064 0.00000 0.02393 0.02396 4.37983 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R11 4.35661 0.00064 0.00000 0.02292 0.02295 4.37956 R12 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R13 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R14 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R15 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R16 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R17 4.42366 0.00052 0.00000 -0.00022 -0.00024 4.42342 R18 4.42317 0.00052 0.00000 0.00013 0.00012 4.42328 R19 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R20 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R21 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 R22 2.69200 -0.00013 0.00000 0.00078 0.00074 2.69274 R23 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R25 2.63124 0.00053 0.00000 0.00107 0.00114 2.63238 R26 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R27 2.63127 0.00053 0.00000 0.00100 0.00106 2.63233 A1 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A2 2.09916 0.00007 0.00000 0.00011 0.00011 2.09926 A3 2.06749 -0.00010 0.00000 0.00024 0.00023 2.06773 A4 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A5 2.06746 -0.00011 0.00000 0.00030 0.00029 2.06775 A6 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A7 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A8 2.09991 -0.00011 0.00000 -0.00055 -0.00056 2.09936 A9 1.72263 0.00058 0.00000 0.00428 0.00430 1.72693 A10 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01681 A11 1.73290 0.00002 0.00000 0.00636 0.00635 1.73925 A12 1.63790 -0.00025 0.00000 -0.00375 -0.00377 1.63413 A13 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A14 2.09998 -0.00011 0.00000 -0.00066 -0.00066 2.09932 A15 1.72251 0.00058 0.00000 0.00447 0.00449 1.72700 A16 2.01863 0.00000 0.00000 -0.00186 -0.00185 2.01678 A17 1.73304 0.00002 0.00000 0.00629 0.00629 1.73932 A18 1.63767 -0.00025 0.00000 -0.00349 -0.00351 1.63416 A19 1.96724 0.00007 0.00000 0.00051 0.00052 1.96775 A20 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A21 1.87828 -0.00003 0.00000 0.00156 0.00158 1.87986 A22 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A23 1.90709 0.00000 0.00000 0.00005 0.00004 1.90712 A24 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A25 1.96726 0.00007 0.00000 0.00049 0.00049 1.96775 A26 1.87823 -0.00003 0.00000 0.00163 0.00164 1.87987 A27 1.91485 0.00000 0.00000 -0.00496 -0.00498 1.90987 A28 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A29 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A30 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A31 2.15630 0.00021 0.00000 -0.00152 -0.00155 2.15475 A32 2.15642 0.00021 0.00000 -0.00159 -0.00162 2.15480 A33 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91990 A34 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91909 A35 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A36 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A37 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A38 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A39 1.86571 -0.00010 0.00000 -0.00136 -0.00137 1.86434 A40 1.54496 0.00016 0.00000 0.00015 0.00011 1.54507 A41 1.84234 0.00054 0.00000 0.01949 0.01952 1.86186 A42 2.22747 -0.00024 0.00000 -0.00803 -0.00803 2.21945 A43 1.90342 -0.00017 0.00000 -0.00084 -0.00095 1.90247 A44 1.99576 0.00010 0.00000 -0.00083 -0.00090 1.99486 A45 1.86579 -0.00010 0.00000 -0.00153 -0.00153 1.86426 A46 1.54516 0.00016 0.00000 -0.00020 -0.00024 1.54493 A47 1.84227 0.00054 0.00000 0.01949 0.01952 1.86179 A48 2.22739 -0.00024 0.00000 -0.00787 -0.00787 2.21952 A49 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A50 1.99571 0.00010 0.00000 -0.00074 -0.00080 1.99491 A51 1.05867 -0.00018 0.00000 0.00261 0.00260 1.06127 A52 1.80829 0.00013 0.00000 0.01434 0.01430 1.82259 A53 1.80845 0.00013 0.00000 0.01420 0.01416 1.82261 A54 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A55 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86547 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 2.90049 -0.00009 0.00000 -0.00122 -0.00122 2.89927 D3 -2.90052 0.00009 0.00000 0.00134 0.00134 -2.89919 D4 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00007 D5 0.08805 0.00025 0.00000 0.01030 0.01029 0.09834 D6 2.78465 -0.00015 0.00000 0.00177 0.00178 2.78643 D7 -1.75921 -0.00012 0.00000 0.00023 0.00023 -1.75899 D8 2.98740 0.00015 0.00000 0.00884 0.00884 2.99624 D9 -0.59918 -0.00025 0.00000 0.00032 0.00032 -0.59886 D10 1.14014 -0.00022 0.00000 -0.00123 -0.00123 1.13891 D11 -2.98747 -0.00015 0.00000 -0.00870 -0.00869 -2.99616 D12 0.59934 0.00025 0.00000 -0.00061 -0.00061 0.59873 D13 -1.14030 0.00022 0.00000 0.00133 0.00134 -1.13896 D14 -0.08819 -0.00025 0.00000 -0.01002 -0.01002 -0.09821 D15 -2.78456 0.00015 0.00000 -0.00193 -0.00194 -2.78650 D16 1.75898 0.00012 0.00000 0.00001 0.00002 1.75900 D17 -0.56772 -0.00029 0.00000 0.00060 0.00060 -0.56711 D18 1.53622 -0.00027 0.00000 0.00206 0.00206 1.53828 D19 -2.74919 -0.00025 0.00000 0.00071 0.00072 -2.74847 D20 3.00381 0.00011 0.00000 0.00815 0.00815 3.01196 D21 -1.17543 0.00013 0.00000 0.00960 0.00960 -1.16583 D22 0.82234 0.00014 0.00000 0.00826 0.00826 0.83060 D23 1.21967 0.00022 0.00000 0.00322 0.00323 1.22290 D24 -2.95957 0.00023 0.00000 0.00468 0.00469 -2.95489 D25 -0.96180 0.00025 0.00000 0.00333 0.00335 -0.95845 D26 0.98821 -0.00011 0.00000 -0.00186 -0.00186 0.98635 D27 -1.26466 0.00010 0.00000 0.00694 0.00694 -1.25772 D28 3.01327 -0.00010 0.00000 0.00580 0.00579 3.01906 D29 3.11294 0.00001 0.00000 0.00046 0.00048 3.11342 D30 0.86007 0.00022 0.00000 0.00926 0.00929 0.86936 D31 -1.14518 0.00002 0.00000 0.00812 0.00813 -1.13705 D32 -1.13188 -0.00004 0.00000 -0.00120 -0.00119 -1.13307 D33 2.89844 0.00017 0.00000 0.00760 0.00761 2.90605 D34 0.89318 -0.00003 0.00000 0.00646 0.00646 0.89964 D35 0.56740 0.00029 0.00000 -0.00018 -0.00018 0.56722 D36 2.74885 0.00025 0.00000 -0.00027 -0.00027 2.74858 D37 -1.53656 0.00027 0.00000 -0.00160 -0.00161 -1.53817 D38 -3.00391 -0.00011 0.00000 -0.00813 -0.00813 -3.01204 D39 -0.82246 -0.00014 0.00000 -0.00822 -0.00823 -0.83069 D40 1.17531 -0.00012 0.00000 -0.00956 -0.00956 1.16575 D41 -1.21972 -0.00022 0.00000 -0.00316 -0.00317 -1.22289 D42 0.96173 -0.00025 0.00000 -0.00325 -0.00326 0.95846 D43 2.95950 -0.00023 0.00000 -0.00459 -0.00460 2.95490 D44 -0.98799 0.00011 0.00000 0.00169 0.00170 -0.98630 D45 1.26487 -0.00010 0.00000 -0.00710 -0.00711 1.25776 D46 -3.01307 0.00010 0.00000 -0.00597 -0.00595 -3.01902 D47 -3.11273 -0.00001 0.00000 -0.00065 -0.00067 -3.11340 D48 -0.85987 -0.00022 0.00000 -0.00945 -0.00947 -0.86934 D49 1.14538 -0.00002 0.00000 -0.00831 -0.00831 1.13707 D50 1.13209 0.00004 0.00000 0.00102 0.00101 1.13310 D51 -2.89823 -0.00017 0.00000 -0.00778 -0.00779 -2.90603 D52 -0.89299 0.00003 0.00000 -0.00664 -0.00663 -0.89962 D53 0.00018 0.00000 0.00000 -0.00023 -0.00023 -0.00005 D54 -2.08714 0.00000 0.00000 -0.00262 -0.00264 -2.08978 D55 2.16384 0.00000 0.00000 -0.00447 -0.00450 2.15934 D56 -2.16342 0.00000 0.00000 0.00395 0.00398 -2.15944 D57 2.03244 0.00000 0.00000 0.00156 0.00157 2.03402 D58 0.00024 0.00000 0.00000 -0.00029 -0.00029 -0.00005 D59 2.08756 0.00000 0.00000 0.00209 0.00211 2.08967 D60 0.00023 0.00000 0.00000 -0.00030 -0.00030 -0.00006 D61 -2.03197 0.00000 0.00000 -0.00214 -0.00215 -2.03413 D62 -1.77474 -0.00015 0.00000 -0.00467 -0.00464 -1.77938 D63 0.41813 -0.00011 0.00000 -0.00585 -0.00582 0.41231 D64 2.48860 -0.00013 0.00000 -0.00427 -0.00425 2.48435 D65 1.77432 0.00016 0.00000 0.00515 0.00511 1.77943 D66 -0.41860 0.00011 0.00000 0.00636 0.00634 -0.41226 D67 -2.48906 0.00013 0.00000 0.00479 0.00477 -2.48429 D68 -0.45294 0.00014 0.00000 0.00668 0.00665 -0.44629 D69 1.26013 0.00019 0.00000 0.01591 0.01592 1.27605 D70 0.45316 -0.00014 0.00000 -0.00692 -0.00689 0.44627 D71 -1.25964 -0.00019 0.00000 -0.01640 -0.01641 -1.27605 D72 2.59519 0.00007 0.00000 -0.00338 -0.00345 2.59174 D73 -2.59534 -0.00007 0.00000 0.00353 0.00360 -2.59174 D74 -1.57563 -0.00002 0.00000 -0.00395 -0.00394 -1.57957 D75 -0.48297 -0.00017 0.00000 0.00297 0.00311 -0.47986 D76 0.48284 0.00017 0.00000 -0.00286 -0.00300 0.47984 D77 1.57550 0.00002 0.00000 0.00405 0.00405 1.57955 D78 1.96272 -0.00043 0.00000 -0.03477 -0.03473 1.92799 D79 -2.20389 -0.00038 0.00000 -0.03702 -0.03697 -2.24086 D80 -0.12096 -0.00025 0.00000 -0.03838 -0.03840 -0.15936 D81 -1.96275 0.00043 0.00000 0.03485 0.03481 -1.92794 D82 2.20386 0.00038 0.00000 0.03708 0.03703 2.24089 D83 0.12093 0.00025 0.00000 0.03845 0.03847 0.15940 D84 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D85 1.77242 0.00001 0.00000 -0.00517 -0.00519 1.76724 D86 -1.98402 -0.00049 0.00000 -0.02144 -0.02146 -2.00548 D87 -1.77231 -0.00001 0.00000 0.00478 0.00479 -1.76752 D88 0.00022 0.00000 0.00000 -0.00047 -0.00047 -0.00025 D89 2.52696 -0.00050 0.00000 -0.01674 -0.01673 2.51022 D90 1.98387 0.00049 0.00000 0.02164 0.02165 2.00552 D91 -2.52679 0.00050 0.00000 0.01639 0.01639 -2.51040 D92 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00007 D93 1.92363 -0.00006 0.00000 -0.01618 -0.01612 1.90750 D94 -0.07554 -0.00013 0.00000 -0.02410 -0.02411 -0.09965 D95 -2.69205 0.00041 0.00000 -0.00689 -0.00686 -2.69891 D96 -1.92360 0.00006 0.00000 0.01614 0.01609 -1.90751 D97 0.07563 0.00013 0.00000 0.02390 0.02391 0.09954 D98 2.69190 -0.00041 0.00000 0.00722 0.00719 2.69908 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043415 0.001800 NO RMS Displacement 0.008558 0.001200 NO Predicted change in Energy=-1.123278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119179 -0.703281 -0.656526 2 1 0 2.684811 -1.242918 -1.413676 3 6 0 2.118892 0.704771 -0.655765 4 1 0 2.684297 1.245455 -1.412339 5 6 0 1.176409 1.365079 0.117237 6 1 0 1.074193 2.445268 0.023324 7 6 0 1.176888 -1.364783 0.115715 8 1 0 1.075158 -2.444921 0.020686 9 6 0 0.726577 -0.779873 1.438723 10 6 0 0.726267 0.778552 1.439573 11 1 0 -0.256737 -1.185602 1.700664 12 1 0 1.413629 -1.142827 2.215797 13 1 0 1.413128 1.140928 2.217088 14 1 0 -0.257224 1.183608 1.701909 15 6 0 -2.426972 -0.000665 0.339068 16 6 0 -0.739788 -0.694064 -1.001243 17 6 0 -0.740100 0.694768 -1.000545 18 1 0 -2.256772 -0.001192 1.424530 19 1 0 -0.460548 -1.344386 -1.813417 20 1 0 -0.460968 1.346093 -1.811944 21 1 0 -3.504559 -0.000746 0.127837 22 8 0 -1.820976 1.147804 -0.247668 23 8 0 -1.820551 -1.148284 -0.248869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088312 0.000000 3 C 1.408052 2.165222 0.000000 4 H 2.165221 2.488373 1.088314 0.000000 5 C 2.401174 3.379441 1.386295 2.151195 0.000000 6 H 3.386378 4.273380 2.140535 2.468424 1.089071 7 C 1.386310 2.151214 2.401168 3.379434 2.729863 8 H 2.140539 2.468438 3.386374 4.273378 3.812568 9 C 2.516997 3.490740 2.920545 4.007889 2.559198 10 C 2.920559 4.007901 2.517001 3.490743 1.514997 11 H 3.381413 4.284286 3.843160 4.924481 3.326729 12 H 2.990190 3.846945 3.486672 4.525689 3.278692 13 H 3.486728 4.525742 2.990254 3.847017 2.125007 14 H 3.843157 4.924476 3.381396 4.284263 2.144626 15 C 4.706630 5.544874 4.706614 5.544846 3.859899 16 C 2.879688 3.492738 3.201272 3.956651 3.027025 17 C 3.201307 3.956681 2.879724 3.492754 2.317706 18 H 4.896189 5.832370 4.896166 5.832334 3.919496 19 H 2.899035 3.172282 3.491807 4.093677 3.707864 20 H 3.491716 4.093595 2.898917 3.172145 2.530435 21 H 5.721469 6.498273 5.721449 6.498238 4.876171 22 O 4.372470 5.232326 3.985646 4.654404 3.027322 23 O 3.985685 4.654462 4.372481 5.232333 3.928460 6 7 8 9 10 6 H 0.000000 7 C 3.812555 0.000000 8 H 4.890190 1.089072 0.000000 9 C 3.539169 1.515008 2.214661 0.000000 10 C 2.214668 2.559209 3.539174 1.558425 0.000000 11 H 4.215217 2.144633 2.486395 1.095508 2.211870 12 H 4.218599 2.125006 2.574591 1.098918 2.183275 13 H 2.574641 3.278745 4.218616 2.183273 1.098919 14 H 2.486383 3.326708 4.215208 2.211874 1.095511 15 C 4.282573 3.859859 4.282601 3.429472 3.429461 16 C 3.767714 2.317565 2.721005 2.847986 3.205542 17 C 2.721069 3.026984 3.767721 3.205578 2.848057 18 H 4.363928 3.919489 4.363983 3.083329 3.083301 19 H 4.482246 2.530448 2.633155 3.507757 4.061693 20 H 2.633080 3.707734 4.482187 4.061628 3.507705 21 H 5.192193 4.876134 5.192233 4.497552 4.497537 22 O 3.184156 3.928400 4.622475 3.612461 3.077592 23 O 4.622472 3.027281 3.184189 3.077589 3.612453 11 12 13 14 15 11 H 0.000000 12 H 1.748518 0.000000 13 H 2.909963 2.283756 0.000000 14 H 2.369210 2.910006 1.748516 0.000000 15 C 2.822754 4.424575 4.424541 2.822701 0.000000 16 C 2.788414 3.897170 4.284845 3.326492 2.263587 17 C 3.326554 4.284876 3.897257 2.788439 2.263565 18 H 2.340772 3.924446 3.924380 2.340701 1.098725 19 H 3.523566 4.448340 5.092389 4.334699 3.210234 20 H 4.334697 5.092301 4.448306 3.523503 3.210262 21 H 3.798159 5.463744 5.463702 3.798102 1.098095 22 O 3.418716 4.666724 4.066263 2.499490 1.424946 23 O 2.499517 4.066267 4.666704 3.418662 1.424938 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 H 2.943754 2.943746 0.000000 19 H 1.077275 2.212930 3.938895 0.000000 20 H 2.212965 1.077268 3.938890 2.690480 0.000000 21 H 3.065855 3.065814 1.799552 3.852251 3.852294 22 O 2.264800 1.392967 2.075177 3.242429 2.082282 23 O 1.392994 2.264781 2.075181 2.082276 3.242466 21 22 23 21 H 0.000000 22 O 2.072347 0.000000 23 O 2.072350 2.296089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110583 -0.704037 -0.723629 2 1 0 2.650979 -1.244204 -1.498623 3 6 0 2.110572 0.704015 -0.723647 4 1 0 2.650953 1.244169 -1.498662 5 6 0 1.194070 1.364936 0.079484 6 1 0 1.089021 2.445093 -0.011628 7 6 0 1.194012 -1.364927 0.079475 8 1 0 1.089027 -2.445097 -0.011563 9 6 0 0.787444 -0.779196 1.416214 10 6 0 0.787439 0.779229 1.416203 11 1 0 -0.186822 -1.184587 1.710495 12 1 0 1.499550 -1.141856 2.170536 13 1 0 1.499500 1.141900 2.170566 14 1 0 -0.186845 1.184623 1.710430 15 6 0 -2.400339 0.000023 0.420156 16 6 0 -0.758151 -0.694449 -0.974388 17 6 0 -0.758193 0.694383 -0.974457 18 1 0 -2.194626 0.000062 1.499451 19 1 0 -0.505818 -1.345275 -1.794921 20 1 0 -0.505709 1.345205 -1.794939 21 1 0 -3.484275 0.000037 0.244384 22 8 0 -1.813710 1.148048 -0.186784 23 8 0 -1.813734 -1.148041 -0.186715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093587 1.0139443 0.9497336 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6371992871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000148 -0.002109 0.000035 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488665598 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0093 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 -0.000044873 -0.000065184 0.000007237 2 1 0.000015617 -0.000007473 0.000024409 3 6 -0.000035937 0.000063366 0.000006693 4 1 0.000016033 0.000007060 0.000024830 5 6 0.000348663 -0.000043616 -0.000027832 6 1 -0.000032935 -0.000005823 0.000012772 7 6 0.000356887 0.000047819 -0.000024286 8 1 -0.000036208 0.000006319 0.000010235 9 6 -0.000000382 0.000013966 0.000013852 10 6 -0.000000948 -0.000014518 0.000016700 11 1 -0.000010558 0.000089054 0.000077244 12 1 0.000023803 0.000003409 -0.000048177 13 1 0.000023491 -0.000003140 -0.000048564 14 1 -0.000008795 -0.000089661 0.000076354 15 6 -0.000090363 -0.000000106 -0.000598642 16 6 -0.000289856 0.000243935 0.000049290 17 6 -0.000275259 -0.000244277 0.000056400 18 1 0.000194771 0.000000017 -0.000110865 19 1 0.000053354 -0.000006649 0.000047719 20 1 0.000049192 0.000006387 0.000044459 21 1 0.000070209 -0.000000636 -0.000028694 22 8 -0.000165153 -0.000157156 0.000208552 23 8 -0.000160753 0.000156907 0.000210314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598642 RMS 0.000132546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321760 RMS 0.000061758 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28223 0.29808 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.56362 -0.56311 0.17299 -0.17298 -0.14700 D95 R23 D85 D87 D12 1 0.14697 0.13291 0.11388 -0.11386 0.10522 RFO step: Lambda0=2.378879000D-06 Lambda=-7.93051214D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185914 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.61975 -0.00006 0.00000 0.00038 0.00038 2.62013 R4 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R5 2.61972 -0.00006 0.00000 0.00047 0.00047 2.62019 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R8 4.37983 0.00024 0.00000 -0.00301 -0.00301 4.37682 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R11 4.37956 0.00024 0.00000 -0.00175 -0.00175 4.37781 R12 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R13 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R14 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R15 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R16 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R17 4.42342 0.00003 0.00000 0.01161 0.01161 4.43503 R18 4.42328 0.00003 0.00000 0.01173 0.01173 4.43502 R19 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R22 2.69274 -0.00032 0.00000 -0.00110 -0.00110 2.69165 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R25 2.63238 -0.00001 0.00000 -0.00024 -0.00024 2.63213 R26 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R27 2.63233 -0.00001 0.00000 -0.00010 -0.00009 2.63223 A1 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A2 2.09926 0.00000 0.00000 0.00007 0.00007 2.09933 A3 2.06773 -0.00002 0.00000 -0.00017 -0.00017 2.06755 A4 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A5 2.06775 -0.00002 0.00000 -0.00027 -0.00027 2.06748 A6 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A7 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A8 2.09936 0.00002 0.00000 -0.00039 -0.00039 2.09897 A9 1.72693 0.00007 0.00000 0.00059 0.00059 1.72752 A10 2.01681 -0.00001 0.00000 -0.00044 -0.00044 2.01636 A11 1.73925 -0.00002 0.00000 0.00050 0.00050 1.73975 A12 1.63413 -0.00007 0.00000 0.00097 0.00097 1.63509 A13 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A14 2.09932 0.00002 0.00000 -0.00026 -0.00026 2.09906 A15 1.72700 0.00007 0.00000 0.00032 0.00032 1.72732 A16 2.01678 -0.00001 0.00000 -0.00037 -0.00037 2.01641 A17 1.73932 -0.00002 0.00000 0.00044 0.00044 1.73976 A18 1.63416 -0.00006 0.00000 0.00071 0.00071 1.63488 A19 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A20 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A21 1.87986 -0.00001 0.00000 -0.00018 -0.00018 1.87967 A22 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A23 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A24 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A25 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A26 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A27 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A28 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A29 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A30 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A31 2.15475 0.00002 0.00000 0.00111 0.00110 2.15585 A32 2.15480 0.00002 0.00000 0.00101 0.00100 2.15581 A33 1.91990 0.00011 0.00000 0.00078 0.00079 1.92068 A34 1.91909 -0.00013 0.00000 -0.00109 -0.00109 1.91801 A35 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91797 A36 1.91579 -0.00001 0.00000 0.00039 0.00040 1.91618 A37 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A38 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A39 1.86434 -0.00002 0.00000 -0.00020 -0.00020 1.86414 A40 1.54507 -0.00007 0.00000 -0.00054 -0.00054 1.54453 A41 1.86186 0.00011 0.00000 0.00294 0.00294 1.86480 A42 2.21945 0.00003 0.00000 -0.00090 -0.00090 2.21855 A43 1.90247 -0.00002 0.00000 -0.00018 -0.00018 1.90229 A44 1.99486 -0.00001 0.00000 -0.00008 -0.00008 1.99478 A45 1.86426 -0.00001 0.00000 0.00010 0.00010 1.86436 A46 1.54493 -0.00007 0.00000 -0.00009 -0.00009 1.54483 A47 1.86179 0.00011 0.00000 0.00305 0.00305 1.86484 A48 2.21952 0.00003 0.00000 -0.00113 -0.00113 2.21839 A49 1.90252 -0.00002 0.00000 -0.00034 -0.00034 1.90219 A50 1.99491 -0.00001 0.00000 -0.00023 -0.00023 1.99468 A51 1.06127 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A52 1.82259 0.00011 0.00000 0.00106 0.00106 1.82365 A53 1.82261 0.00011 0.00000 0.00109 0.00108 1.82369 A54 1.86546 -0.00006 0.00000 0.00000 0.00001 1.86547 A55 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.89927 0.00001 0.00000 0.00065 0.00065 2.89992 D3 -2.89919 -0.00001 0.00000 -0.00085 -0.00085 -2.90004 D4 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00012 D5 0.09834 -0.00001 0.00000 -0.00032 -0.00032 0.09802 D6 2.78643 0.00000 0.00000 -0.00202 -0.00202 2.78441 D7 -1.75899 -0.00003 0.00000 -0.00104 -0.00104 -1.76003 D8 2.99624 0.00000 0.00000 0.00056 0.00056 2.99680 D9 -0.59886 0.00001 0.00000 -0.00114 -0.00114 -0.60000 D10 1.13891 -0.00002 0.00000 -0.00016 -0.00016 1.13875 D11 -2.99616 0.00000 0.00000 -0.00080 -0.00079 -2.99696 D12 0.59873 -0.00001 0.00000 0.00155 0.00155 0.60029 D13 -1.13896 0.00002 0.00000 0.00015 0.00015 -1.13881 D14 -0.09821 0.00001 0.00000 -0.00011 -0.00010 -0.09831 D15 -2.78650 0.00000 0.00000 0.00224 0.00224 -2.78425 D16 1.75900 0.00003 0.00000 0.00084 0.00084 1.75983 D17 -0.56711 0.00000 0.00000 -0.00155 -0.00155 -0.56866 D18 1.53828 -0.00002 0.00000 -0.00146 -0.00146 1.53682 D19 -2.74847 0.00001 0.00000 -0.00082 -0.00082 -2.74929 D20 3.01196 -0.00001 0.00000 0.00063 0.00063 3.01259 D21 -1.16583 -0.00002 0.00000 0.00071 0.00071 -1.16512 D22 0.83060 0.00001 0.00000 0.00135 0.00136 0.83196 D23 1.22290 0.00005 0.00000 -0.00034 -0.00034 1.22256 D24 -2.95489 0.00003 0.00000 -0.00026 -0.00026 -2.95514 D25 -0.95845 0.00006 0.00000 0.00038 0.00039 -0.95807 D26 0.98635 0.00000 0.00000 0.00005 0.00005 0.98640 D27 -1.25772 0.00000 0.00000 0.00127 0.00127 -1.25645 D28 3.01906 0.00002 0.00000 0.00120 0.00120 3.02026 D29 3.11342 0.00001 0.00000 0.00029 0.00029 3.11372 D30 0.86936 0.00001 0.00000 0.00151 0.00151 0.87087 D31 -1.13705 0.00003 0.00000 0.00144 0.00144 -1.13561 D32 -1.13307 -0.00002 0.00000 0.00013 0.00014 -1.13293 D33 2.90605 -0.00002 0.00000 0.00135 0.00135 2.90741 D34 0.89964 0.00000 0.00000 0.00128 0.00128 0.90092 D35 0.56722 0.00000 0.00000 0.00103 0.00103 0.56826 D36 2.74858 -0.00001 0.00000 0.00031 0.00031 2.74888 D37 -1.53817 0.00002 0.00000 0.00094 0.00094 -1.53723 D38 -3.01204 0.00001 0.00000 -0.00052 -0.00052 -3.01256 D39 -0.83069 -0.00001 0.00000 -0.00124 -0.00124 -0.83193 D40 1.16575 0.00002 0.00000 -0.00061 -0.00061 1.16514 D41 -1.22289 -0.00005 0.00000 0.00027 0.00027 -1.22262 D42 0.95846 -0.00006 0.00000 -0.00045 -0.00046 0.95801 D43 2.95490 -0.00003 0.00000 0.00017 0.00017 2.95507 D44 -0.98630 0.00000 0.00000 -0.00005 -0.00005 -0.98635 D45 1.25776 0.00000 0.00000 -0.00125 -0.00125 1.25651 D46 -3.01902 -0.00002 0.00000 -0.00118 -0.00118 -3.02019 D47 -3.11340 -0.00001 0.00000 -0.00026 -0.00026 -3.11365 D48 -0.86934 -0.00001 0.00000 -0.00145 -0.00145 -0.87079 D49 1.13707 -0.00003 0.00000 -0.00138 -0.00138 1.13569 D50 1.13310 0.00002 0.00000 -0.00010 -0.00010 1.13300 D51 -2.90603 0.00002 0.00000 -0.00130 -0.00130 -2.90733 D52 -0.89962 0.00000 0.00000 -0.00122 -0.00123 -0.90085 D53 -0.00005 0.00000 0.00000 0.00027 0.00027 0.00022 D54 -2.08978 0.00001 0.00000 0.00047 0.00047 -2.08930 D55 2.15934 -0.00001 0.00000 0.00032 0.00032 2.15966 D56 -2.15944 0.00001 0.00000 0.00022 0.00022 -2.15922 D57 2.03402 0.00002 0.00000 0.00042 0.00042 2.03444 D58 -0.00005 0.00000 0.00000 0.00027 0.00027 0.00022 D59 2.08967 -0.00001 0.00000 0.00011 0.00011 2.08977 D60 -0.00006 0.00000 0.00000 0.00031 0.00031 0.00025 D61 -2.03413 -0.00002 0.00000 0.00016 0.00016 -2.03397 D62 -1.77938 0.00005 0.00000 0.00519 0.00519 -1.77419 D63 0.41231 0.00004 0.00000 0.00483 0.00483 0.41714 D64 2.48435 0.00004 0.00000 0.00492 0.00492 2.48927 D65 1.77943 -0.00005 0.00000 -0.00557 -0.00557 1.77386 D66 -0.41226 -0.00004 0.00000 -0.00522 -0.00522 -0.41748 D67 -2.48429 -0.00004 0.00000 -0.00534 -0.00534 -2.48963 D68 -0.44629 -0.00004 0.00000 -0.00501 -0.00500 -0.45129 D69 1.27605 0.00002 0.00000 -0.00501 -0.00501 1.27104 D70 0.44627 0.00004 0.00000 0.00518 0.00518 0.45145 D71 -1.27605 -0.00002 0.00000 0.00522 0.00523 -1.27082 D72 2.59174 0.00001 0.00000 0.00192 0.00191 2.59366 D73 -2.59174 -0.00001 0.00000 -0.00195 -0.00195 -2.59369 D74 -1.57957 -0.00002 0.00000 0.00221 0.00221 -1.57736 D75 -0.47986 -0.00003 0.00000 -0.00165 -0.00165 -0.48152 D76 0.47984 0.00003 0.00000 0.00170 0.00170 0.48154 D77 1.57955 0.00001 0.00000 -0.00217 -0.00217 1.57738 D78 1.92799 -0.00007 0.00000 -0.00096 -0.00096 1.92702 D79 -2.24086 -0.00002 0.00000 -0.00043 -0.00043 -2.24129 D80 -0.15936 0.00006 0.00000 0.00062 0.00062 -0.15874 D81 -1.92794 0.00007 0.00000 0.00081 0.00081 -1.92712 D82 2.24089 0.00002 0.00000 0.00034 0.00034 2.24123 D83 0.15940 -0.00006 0.00000 -0.00074 -0.00074 0.15866 D84 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D85 1.76724 -0.00010 0.00000 -0.00054 -0.00054 1.76669 D86 -2.00548 -0.00011 0.00000 -0.00343 -0.00343 -2.00891 D87 -1.76752 0.00010 0.00000 0.00131 0.00131 -1.76620 D88 -0.00025 0.00000 0.00000 0.00076 0.00076 0.00051 D89 2.51022 -0.00001 0.00000 -0.00213 -0.00213 2.50809 D90 2.00552 0.00011 0.00000 0.00325 0.00325 2.00877 D91 -2.51040 0.00001 0.00000 0.00269 0.00269 -2.50771 D92 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00012 D93 1.90750 0.00008 0.00000 0.00184 0.00184 1.90934 D94 -0.09965 0.00005 0.00000 0.00063 0.00063 -0.09902 D95 -2.69891 0.00004 0.00000 0.00262 0.00262 -2.69629 D96 -1.90751 -0.00008 0.00000 -0.00186 -0.00186 -1.90937 D97 0.09954 -0.00005 0.00000 -0.00032 -0.00032 0.09922 D98 2.69908 -0.00005 0.00000 -0.00316 -0.00316 2.69593 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009815 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.775735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118965 -0.703144 -0.657268 2 1 0 2.684742 -1.243048 -1.414106 3 6 0 2.118621 0.704645 -0.656549 4 1 0 2.684128 1.245607 -1.412828 5 6 0 1.176083 1.364729 0.117022 6 1 0 1.074137 2.445009 0.023788 7 6 0 1.176901 -1.364549 0.115696 8 1 0 1.075395 -2.444762 0.021239 9 6 0 0.728668 -0.779802 1.439625 10 6 0 0.728364 0.778392 1.440445 11 1 0 -0.254545 -1.184698 1.703311 12 1 0 1.417020 -1.143001 2.215381 13 1 0 1.416761 1.141048 2.216409 14 1 0 -0.254946 1.182619 1.704770 15 6 0 -2.430294 -0.000598 0.336138 16 6 0 -0.740001 -0.694176 -0.999156 17 6 0 -0.740123 0.695014 -0.998329 18 1 0 -2.261551 -0.001198 1.421753 19 1 0 -0.460308 -1.343691 -1.811824 20 1 0 -0.460920 1.345417 -1.810471 21 1 0 -3.507345 -0.000666 0.122643 22 8 0 -1.822948 1.147670 -0.248121 23 8 0 -1.822575 -1.148032 -0.249409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088303 0.000000 3 C 1.407790 2.165154 0.000000 4 H 2.165159 2.488655 1.088300 0.000000 5 C 2.400969 3.379483 1.386542 2.151472 0.000000 6 H 3.386203 4.273564 2.140717 2.468704 1.089078 7 C 1.386512 2.151428 2.400992 3.379503 2.729279 8 H 2.140711 2.468670 3.386220 4.273570 3.812026 9 C 2.517094 3.490645 2.920531 4.007817 2.558999 10 C 2.920466 4.007755 2.517069 3.490627 1.515155 11 H 3.381978 4.284986 3.843238 4.924684 3.326048 12 H 2.989702 3.845817 3.486262 4.524922 3.278700 13 H 3.485994 4.524635 2.989471 3.845584 2.124944 14 H 3.843277 4.924735 3.382027 4.285038 2.145217 15 C 4.709160 5.547128 4.709080 5.547002 3.862394 16 C 2.879349 3.493180 3.200906 3.957088 3.025942 17 C 3.200867 3.957101 2.879119 3.492915 2.316111 18 H 4.899385 5.835246 4.899333 5.835162 3.922424 19 H 2.897577 3.171695 3.490161 4.092816 3.705910 20 H 3.490313 4.092975 2.897612 3.171657 2.528908 21 H 5.723381 6.499773 5.723294 6.499631 4.878405 22 O 4.373967 5.233958 3.987361 4.656164 3.028965 23 O 3.987481 4.656334 4.373923 5.233873 3.929401 6 7 8 9 10 6 H 0.000000 7 C 3.812052 0.000000 8 H 4.889772 1.089076 0.000000 9 C 3.538835 1.515133 2.214527 0.000000 10 C 2.214518 2.558973 3.538827 1.558194 0.000000 11 H 4.214377 2.145205 2.487140 1.095527 2.211093 12 H 4.218349 2.124951 2.574014 1.098881 2.183237 13 H 2.573964 3.278497 4.218215 2.183239 1.098877 14 H 2.487126 3.326170 4.214496 2.211084 1.095521 15 C 4.284810 3.862747 4.285202 3.435678 3.435613 16 C 3.767227 2.316637 2.720555 2.848152 3.205652 17 C 2.720064 3.026191 3.767468 3.205627 2.847986 18 H 4.366355 3.922685 4.366652 3.089976 3.089935 19 H 4.480876 2.529076 2.632653 3.507643 4.061211 20 H 2.632490 3.706278 4.481170 4.061379 3.507758 21 H 5.194331 4.878769 5.194746 4.503920 4.503860 22 O 3.185926 3.929720 4.623690 3.615851 3.081690 23 O 4.623367 3.029362 3.186375 3.081763 3.615799 11 12 13 14 15 11 H 0.000000 12 H 1.748738 0.000000 13 H 2.909576 2.284049 0.000000 14 H 2.367317 2.909416 1.748745 0.000000 15 C 2.829335 4.431531 4.431547 2.829363 0.000000 16 C 2.789195 3.897105 4.284802 3.326989 2.262997 17 C 3.326854 4.284798 3.896875 2.789247 2.263042 18 H 2.346917 3.932612 3.932707 2.346909 1.098650 19 H 3.524740 4.447811 5.091560 4.334842 3.209126 20 H 4.334828 5.091794 4.447832 3.525032 3.209069 21 H 3.805410 5.471183 5.471214 3.805442 1.098006 22 O 3.421683 4.670482 4.070586 2.504723 1.424341 23 O 2.504631 4.070649 4.670486 3.421726 1.424357 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.942131 2.942150 0.000000 19 H 1.077278 2.212779 3.937358 0.000000 20 H 2.212704 1.077290 3.937374 2.689109 0.000000 21 H 3.065548 3.065626 1.799914 3.851014 3.850919 22 O 2.264779 1.392917 2.073825 3.241733 2.082105 23 O 1.392865 2.264818 2.073815 2.082113 3.241652 21 22 23 21 H 0.000000 22 O 2.072036 0.000000 23 O 2.072033 2.295702 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110271 -0.703638 -0.725876 2 1 0 2.650356 -1.243881 -1.501021 3 6 0 2.110120 0.704151 -0.725644 4 1 0 2.650082 1.244774 -1.500604 5 6 0 1.194059 1.364629 0.078782 6 1 0 1.089181 2.444890 -0.011372 7 6 0 1.194506 -1.364650 0.078396 8 1 0 1.089768 -2.444882 -0.012231 9 6 0 0.790870 -0.779381 1.416367 10 6 0 0.790780 0.778813 1.416646 11 1 0 -0.183023 -1.184056 1.712931 12 1 0 1.504738 -1.142399 2.168798 13 1 0 1.504787 1.141650 2.169025 14 1 0 -0.183092 1.183262 1.713566 15 6 0 -2.403136 -0.000148 0.418869 16 6 0 -0.758528 -0.694415 -0.971962 17 6 0 -0.758456 0.694775 -0.971623 18 1 0 -2.198180 -0.000391 1.498233 19 1 0 -0.506248 -1.344251 -1.793300 20 1 0 -0.506493 1.344858 -1.792878 21 1 0 -3.486724 -0.000149 0.241514 22 8 0 -1.815532 1.147836 -0.185782 23 8 0 -1.815476 -1.147867 -0.186268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100658 1.0129572 0.9488534 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5603066251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000344 -0.000025 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668684 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0093 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 -0.000027088 -0.000052060 0.000002898 2 1 0.000005052 -0.000004191 0.000008322 3 6 -0.000038931 0.000053591 0.000006922 4 1 0.000004650 0.000004634 0.000007793 5 6 0.000111868 -0.000011791 0.000024853 6 1 -0.000030369 -0.000006175 -0.000015171 7 6 0.000096024 0.000008617 0.000021412 8 1 -0.000026237 0.000005471 -0.000013013 9 6 -0.000006192 -0.000001847 -0.000033091 10 6 -0.000006626 0.000002719 -0.000038505 11 1 0.000004514 0.000010377 0.000045938 12 1 0.000011791 -0.000000109 -0.000006508 13 1 0.000012365 0.000000505 -0.000006251 14 1 0.000002181 -0.000010151 0.000047797 15 6 -0.000095503 0.000000875 -0.000003101 16 6 -0.000043132 0.000129834 -0.000030757 17 6 -0.000064997 -0.000131971 -0.000038080 18 1 0.000016705 0.000000220 0.000010594 19 1 0.000020734 -0.000017858 0.000029455 20 1 0.000025649 0.000017707 0.000034013 21 1 0.000003117 0.000000833 -0.000014764 22 8 0.000013850 0.000070354 -0.000019381 23 8 0.000010576 -0.000069586 -0.000021376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131971 RMS 0.000039574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049864 RMS 0.000012923 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00053 0.00103 0.00208 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16191 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R11 R8 D89 D91 D95 1 -0.56858 -0.56477 -0.17019 0.16827 0.14683 D98 R23 D87 D85 D9 1 -0.14503 0.13201 -0.11913 0.11652 -0.10528 RFO step: Lambda0=2.265242772D-07 Lambda=-1.03232478D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124859 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.62013 -0.00004 0.00000 0.00034 0.00034 2.62047 R4 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R5 2.62019 -0.00004 0.00000 0.00001 0.00001 2.62020 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R7 2.86323 -0.00001 0.00000 -0.00018 -0.00018 2.86305 R8 4.37682 0.00004 0.00000 0.00102 0.00102 4.37783 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86319 -0.00001 0.00000 0.00006 0.00006 2.86325 R11 4.37781 0.00004 0.00000 -0.00431 -0.00431 4.37350 R12 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R13 2.07025 0.00002 0.00000 0.00000 0.00000 2.07024 R14 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R15 2.07658 0.00000 0.00000 0.00005 0.00005 2.07662 R16 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R17 4.43503 0.00002 0.00000 0.00898 0.00898 4.44401 R18 4.43502 0.00001 0.00000 0.00882 0.00882 4.44384 R19 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R20 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07493 R21 2.69162 0.00003 0.00000 0.00043 0.00043 2.69204 R22 2.69165 0.00004 0.00000 0.00024 0.00024 2.69189 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R25 2.63213 0.00002 0.00000 0.00033 0.00033 2.63247 R26 2.03578 -0.00001 0.00000 -0.00009 -0.00009 2.03569 R27 2.63223 0.00002 0.00000 -0.00023 -0.00023 2.63200 A1 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A2 2.09933 0.00000 0.00000 0.00013 0.00013 2.09946 A3 2.06755 -0.00001 0.00000 -0.00031 -0.00031 2.06724 A4 2.09046 0.00000 0.00000 0.00005 0.00005 2.09052 A5 2.06748 0.00000 0.00000 0.00008 0.00008 2.06757 A6 2.09936 0.00000 0.00000 -0.00004 -0.00004 2.09932 A7 2.08070 0.00000 0.00000 0.00024 0.00024 2.08094 A8 2.09897 0.00000 0.00000 -0.00006 -0.00006 2.09891 A9 1.72752 0.00000 0.00000 -0.00059 -0.00059 1.72693 A10 2.01636 0.00000 0.00000 0.00016 0.00016 2.01652 A11 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A12 1.63509 0.00000 0.00000 0.00032 0.00032 1.63541 A13 2.08073 0.00000 0.00000 0.00005 0.00005 2.08078 A14 2.09906 0.00000 0.00000 -0.00062 -0.00062 2.09845 A15 1.72732 0.00000 0.00000 0.00048 0.00048 1.72780 A16 2.01641 0.00000 0.00000 -0.00010 -0.00010 2.01631 A17 1.73976 -0.00001 0.00000 -0.00047 -0.00047 1.73929 A18 1.63488 0.00000 0.00000 0.00150 0.00150 1.63638 A19 1.96758 0.00000 0.00000 -0.00002 -0.00002 1.96756 A20 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A21 1.87967 -0.00001 0.00000 -0.00036 -0.00036 1.87931 A22 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A23 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A24 1.84431 0.00000 0.00000 -0.00001 -0.00001 1.84430 A25 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A26 1.87964 -0.00001 0.00000 -0.00015 -0.00015 1.87949 A27 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A28 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A29 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A30 1.84433 0.00000 0.00000 -0.00014 -0.00014 1.84419 A31 2.15585 0.00001 0.00000 -0.00010 -0.00010 2.15574 A32 2.15581 0.00001 0.00000 0.00023 0.00022 2.15603 A33 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A34 1.91801 -0.00001 0.00000 -0.00018 -0.00018 1.91783 A35 1.91797 -0.00001 0.00000 0.00000 0.00000 1.91797 A36 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A37 1.91616 0.00000 0.00000 0.00005 0.00005 1.91621 A38 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A39 1.86414 0.00000 0.00000 0.00065 0.00065 1.86480 A40 1.54453 -0.00002 0.00000 0.00036 0.00036 1.54489 A41 1.86480 0.00000 0.00000 0.00087 0.00087 1.86567 A42 2.21855 0.00001 0.00000 -0.00047 -0.00047 2.21808 A43 1.90229 0.00002 0.00000 -0.00019 -0.00019 1.90210 A44 1.99478 -0.00002 0.00000 -0.00048 -0.00048 1.99430 A45 1.86436 0.00000 0.00000 -0.00054 -0.00054 1.86383 A46 1.54483 -0.00002 0.00000 -0.00139 -0.00139 1.54345 A47 1.86484 0.00000 0.00000 0.00059 0.00059 1.86543 A48 2.21839 0.00001 0.00000 0.00042 0.00042 2.21881 A49 1.90219 0.00002 0.00000 0.00038 0.00038 1.90257 A50 1.99468 -0.00002 0.00000 0.00008 0.00008 1.99476 A51 1.05725 -0.00001 0.00000 -0.00250 -0.00250 1.05475 A52 1.82365 0.00001 0.00000 -0.00008 -0.00009 1.82356 A53 1.82369 0.00001 0.00000 -0.00036 -0.00036 1.82333 A54 1.86547 -0.00002 0.00000 -0.00004 -0.00004 1.86542 A55 1.86545 -0.00001 0.00000 0.00006 0.00006 1.86551 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D2 2.89992 0.00000 0.00000 0.00042 0.00042 2.90034 D3 -2.90004 0.00000 0.00000 0.00029 0.00029 -2.89974 D4 -0.00012 0.00000 0.00000 0.00071 0.00071 0.00059 D5 0.09802 -0.00001 0.00000 0.00020 0.00020 0.09822 D6 2.78441 0.00000 0.00000 -0.00147 -0.00147 2.78294 D7 -1.76003 0.00000 0.00000 0.00045 0.00045 -1.75958 D8 2.99680 -0.00001 0.00000 -0.00009 -0.00009 2.99670 D9 -0.60000 0.00000 0.00000 -0.00177 -0.00177 -0.60176 D10 1.13875 0.00000 0.00000 0.00015 0.00015 1.13890 D11 -2.99696 0.00001 0.00000 0.00101 0.00101 -2.99595 D12 0.60029 0.00000 0.00000 0.00013 0.00013 0.60041 D13 -1.13881 0.00000 0.00000 0.00012 0.00012 -1.13869 D14 -0.09831 0.00001 0.00000 0.00144 0.00144 -0.09687 D15 -2.78425 0.00000 0.00000 0.00056 0.00056 -2.78370 D16 1.75983 0.00000 0.00000 0.00055 0.00055 1.76039 D17 -0.56866 0.00000 0.00000 0.00024 0.00024 -0.56842 D18 1.53682 0.00000 0.00000 -0.00008 -0.00008 1.53674 D19 -2.74929 0.00000 0.00000 0.00000 0.00000 -2.74929 D20 3.01259 -0.00001 0.00000 -0.00064 -0.00064 3.01195 D21 -1.16512 -0.00001 0.00000 -0.00096 -0.00096 -1.16607 D22 0.83196 -0.00001 0.00000 -0.00088 -0.00088 0.83108 D23 1.22256 0.00000 0.00000 -0.00026 -0.00026 1.22230 D24 -2.95514 0.00000 0.00000 -0.00058 -0.00058 -2.95572 D25 -0.95807 0.00000 0.00000 -0.00050 -0.00050 -0.95857 D26 0.98640 0.00000 0.00000 0.00001 0.00001 0.98641 D27 -1.25645 0.00000 0.00000 0.00018 0.00018 -1.25627 D28 3.02026 0.00002 0.00000 0.00047 0.00047 3.02072 D29 3.11372 0.00000 0.00000 -0.00006 -0.00006 3.11366 D30 0.87087 -0.00001 0.00000 0.00011 0.00011 0.87098 D31 -1.13561 0.00002 0.00000 0.00040 0.00040 -1.13521 D32 -1.13293 0.00000 0.00000 0.00009 0.00009 -1.13284 D33 2.90741 -0.00001 0.00000 0.00026 0.00026 2.90767 D34 0.90092 0.00002 0.00000 0.00055 0.00056 0.90148 D35 0.56826 0.00000 0.00000 0.00206 0.00206 0.57031 D36 2.74888 0.00000 0.00000 0.00231 0.00230 2.75119 D37 -1.53723 0.00000 0.00000 0.00243 0.00243 -1.53481 D38 -3.01256 0.00001 0.00000 0.00048 0.00048 -3.01207 D39 -0.83193 0.00001 0.00000 0.00074 0.00073 -0.83120 D40 1.16514 0.00001 0.00000 0.00086 0.00086 1.16599 D41 -1.22262 0.00000 0.00000 0.00070 0.00070 -1.22193 D42 0.95801 0.00000 0.00000 0.00095 0.00095 0.95895 D43 2.95507 0.00000 0.00000 0.00107 0.00107 2.95614 D44 -0.98635 0.00000 0.00000 -0.00026 -0.00026 -0.98661 D45 1.25651 0.00000 0.00000 -0.00049 -0.00049 1.25602 D46 -3.02019 -0.00002 0.00000 -0.00078 -0.00078 -3.02097 D47 -3.11365 0.00000 0.00000 -0.00031 -0.00031 -3.11396 D48 -0.87079 0.00001 0.00000 -0.00054 -0.00054 -0.87134 D49 1.13569 -0.00002 0.00000 -0.00083 -0.00083 1.13485 D50 1.13300 0.00000 0.00000 -0.00047 -0.00047 1.13253 D51 -2.90733 0.00000 0.00000 -0.00070 -0.00070 -2.90803 D52 -0.90085 -0.00002 0.00000 -0.00099 -0.00099 -0.90184 D53 0.00022 0.00000 0.00000 -0.00124 -0.00124 -0.00102 D54 -2.08930 0.00001 0.00000 -0.00090 -0.00090 -2.09020 D55 2.15966 0.00001 0.00000 -0.00057 -0.00057 2.15909 D56 -2.15922 -0.00001 0.00000 -0.00194 -0.00194 -2.16116 D57 2.03444 0.00000 0.00000 -0.00160 -0.00160 2.03284 D58 0.00022 0.00000 0.00000 -0.00127 -0.00127 -0.00105 D59 2.08977 -0.00001 0.00000 -0.00177 -0.00177 2.08800 D60 0.00025 0.00000 0.00000 -0.00143 -0.00143 -0.00118 D61 -2.03397 0.00000 0.00000 -0.00110 -0.00110 -2.03507 D62 -1.77419 0.00001 0.00000 0.00430 0.00430 -1.76990 D63 0.41714 0.00001 0.00000 0.00462 0.00462 0.42177 D64 2.48927 0.00001 0.00000 0.00441 0.00441 2.49368 D65 1.77386 -0.00001 0.00000 -0.00243 -0.00243 1.77143 D66 -0.41748 -0.00001 0.00000 -0.00269 -0.00269 -0.42017 D67 -2.48963 -0.00001 0.00000 -0.00238 -0.00238 -2.49201 D68 -0.45129 -0.00001 0.00000 -0.00410 -0.00410 -0.45539 D69 1.27104 -0.00001 0.00000 -0.00491 -0.00491 1.26613 D70 0.45145 0.00001 0.00000 0.00324 0.00324 0.45469 D71 -1.27082 0.00001 0.00000 0.00358 0.00358 -1.26724 D72 2.59366 0.00000 0.00000 0.00146 0.00146 2.59512 D73 -2.59369 0.00000 0.00000 -0.00123 -0.00123 -2.59491 D74 -1.57736 0.00001 0.00000 0.00136 0.00136 -1.57599 D75 -0.48152 0.00001 0.00000 -0.00132 -0.00132 -0.48284 D76 0.48154 -0.00001 0.00000 0.00126 0.00126 0.48280 D77 1.57738 -0.00001 0.00000 -0.00142 -0.00142 1.57596 D78 1.92702 -0.00002 0.00000 0.00128 0.00128 1.92830 D79 -2.24129 0.00000 0.00000 0.00137 0.00137 -2.23992 D80 -0.15874 0.00000 0.00000 0.00138 0.00138 -0.15736 D81 -1.92712 0.00002 0.00000 -0.00072 -0.00072 -1.92784 D82 2.24123 0.00000 0.00000 -0.00101 -0.00101 2.24021 D83 0.15866 0.00000 0.00000 -0.00094 -0.00094 0.15773 D84 -0.00001 0.00000 0.00000 0.00006 0.00007 0.00005 D85 1.76669 -0.00002 0.00000 -0.00204 -0.00204 1.76465 D86 -2.00891 -0.00001 0.00000 -0.00053 -0.00053 -2.00944 D87 -1.76620 0.00002 0.00000 -0.00075 -0.00075 -1.76695 D88 0.00051 0.00000 0.00000 -0.00285 -0.00285 -0.00234 D89 2.50809 0.00001 0.00000 -0.00134 -0.00134 2.50675 D90 2.00877 0.00001 0.00000 0.00132 0.00132 2.01009 D91 -2.50771 -0.00002 0.00000 -0.00078 -0.00078 -2.50849 D92 -0.00012 0.00000 0.00000 0.00073 0.00073 0.00060 D93 1.90934 0.00001 0.00000 0.00125 0.00125 1.91059 D94 -0.09902 0.00000 0.00000 0.00014 0.00014 -0.09888 D95 -2.69629 -0.00002 0.00000 0.00193 0.00192 -2.69437 D96 -1.90937 -0.00001 0.00000 -0.00117 -0.00117 -1.91054 D97 0.09922 0.00000 0.00000 -0.00130 -0.00130 0.09792 D98 2.69593 0.00002 0.00000 0.00012 0.00012 2.69604 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006759 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-4.028973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118348 -0.703190 -0.657622 2 1 0 2.683848 -1.243232 -1.414553 3 6 0 2.118363 0.704567 -0.656702 4 1 0 2.683893 1.245548 -1.412959 5 6 0 1.176454 1.364883 0.117448 6 1 0 1.073954 2.445067 0.023857 7 6 0 1.175709 -1.364171 0.115324 8 1 0 1.073586 -2.444325 0.020880 9 6 0 0.729807 -0.779539 1.440127 10 6 0 0.729473 0.778618 1.441047 11 1 0 -0.252806 -1.184301 1.706241 12 1 0 1.419979 -1.142677 2.214295 13 1 0 1.418592 1.141116 2.216478 14 1 0 -0.253605 1.182687 1.706607 15 6 0 -2.431903 -0.000974 0.334761 16 6 0 -0.739382 -0.694431 -0.998280 17 6 0 -0.740284 0.694783 -0.997878 18 1 0 -2.265128 -0.001348 1.420684 19 1 0 -0.459937 -1.343647 -1.811302 20 1 0 -0.459948 1.345428 -1.809374 21 1 0 -3.508515 -0.001128 0.119084 22 8 0 -1.823469 1.147521 -0.248470 23 8 0 -1.822798 -1.148472 -0.249535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088292 0.000000 3 C 1.407757 2.165187 0.000000 4 H 2.165168 2.488781 1.088306 0.000000 5 C 2.401005 3.379576 1.386549 2.151455 0.000000 6 H 3.386251 4.273679 2.140862 2.468844 1.089065 7 C 1.386691 2.151658 2.400896 3.379483 2.729056 8 H 2.140898 2.469015 3.386177 4.273657 3.811820 9 C 2.516829 3.490341 2.920163 4.007434 2.558813 10 C 2.920469 4.007731 2.516952 3.490434 1.515062 11 H 3.382556 4.285646 3.843666 4.925219 3.326468 12 H 2.988106 3.843958 3.484634 4.523060 3.277794 13 H 3.485911 4.524420 2.989217 3.845088 2.124766 14 H 3.843471 4.924972 3.382316 4.285387 2.145621 15 C 4.709853 5.547450 4.710170 5.547947 3.864327 16 C 2.877976 3.491843 3.200091 3.956551 3.025897 17 C 3.200294 3.956539 2.878951 3.492939 2.316650 18 H 4.901714 5.837226 4.901922 5.837559 3.925493 19 H 2.896327 3.170311 3.489400 4.092221 3.705939 20 H 3.488693 4.091515 2.896039 3.170309 2.528009 21 H 5.723439 6.499248 5.723776 6.499791 4.880054 22 O 4.373838 5.233675 3.987594 4.656390 3.029964 23 O 3.987160 4.655760 4.374048 5.234038 3.930285 6 7 8 9 10 6 H 0.000000 7 C 3.811695 0.000000 8 H 4.889393 1.089073 0.000000 9 C 3.538692 1.515165 2.214488 0.000000 10 C 2.214531 2.558948 3.538735 1.558158 0.000000 11 H 4.214620 2.145699 2.487451 1.095526 2.210939 12 H 4.217779 2.124713 2.573974 1.098882 2.183137 13 H 2.574228 3.278766 4.218420 2.183132 1.098902 14 H 2.487502 3.325899 4.214063 2.210982 1.095552 15 C 4.286119 3.862812 4.284499 3.438663 3.438885 16 C 3.766883 2.314355 2.718026 2.848085 3.205889 17 C 2.720091 3.024821 3.765898 3.206035 2.848783 18 H 4.368700 3.924361 4.367447 3.094445 3.094575 19 H 4.480511 2.527379 2.630603 3.507919 4.061585 20 H 2.631121 3.704290 4.479261 4.060820 3.507311 21 H 5.195379 4.878510 5.193698 4.507156 4.507342 22 O 3.186354 3.928869 4.622427 3.617200 3.083516 23 O 4.623791 3.028315 3.184556 3.083319 3.617434 11 12 13 14 15 11 H 0.000000 12 H 1.748731 0.000000 13 H 2.908863 2.283795 0.000000 14 H 2.366988 2.909630 1.748696 0.000000 15 C 2.833669 4.435440 4.435261 2.833372 0.000000 16 C 2.791265 3.896717 4.284946 3.328058 2.263295 17 C 3.328791 4.284979 3.897697 2.790904 2.263090 18 H 2.351671 3.938586 3.938058 2.351577 1.098656 19 H 3.527236 4.447459 5.091751 4.335968 3.208894 20 H 4.336125 5.090648 4.447262 3.525789 3.209161 21 H 3.810329 5.475682 5.475415 3.809999 1.098003 22 O 3.424218 4.672277 4.072711 2.507596 1.424566 23 O 2.508230 4.072602 4.672263 3.423910 1.424486 16 17 18 19 20 16 C 0.000000 17 C 1.389215 0.000000 18 H 2.942729 2.942650 0.000000 19 H 1.077299 2.212566 3.937793 0.000000 20 H 2.212912 1.077243 3.937735 2.689075 0.000000 21 H 3.065496 3.065126 1.800049 3.850010 3.850445 22 O 2.265005 1.392793 2.073895 3.241539 2.082013 23 O 1.393041 2.264828 2.073929 2.081970 3.241912 21 22 23 21 H 0.000000 22 O 2.072165 0.000000 23 O 2.072178 2.295993 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109257 -0.704989 -0.726308 2 1 0 2.648603 -1.246328 -1.501187 3 6 0 2.109871 0.702768 -0.727347 4 1 0 2.649706 1.242452 -1.503058 5 6 0 1.194962 1.364573 0.077311 6 1 0 1.089790 2.444673 -0.014261 7 6 0 1.193046 -1.364481 0.079011 8 1 0 1.087350 -2.444717 -0.010421 9 6 0 0.792462 -0.777825 1.417327 10 6 0 0.792787 0.780333 1.416090 11 1 0 -0.180747 -1.181778 1.717100 12 1 0 1.508288 -1.140207 2.168204 13 1 0 1.507896 1.143588 2.167255 14 1 0 -0.180578 1.185209 1.714200 15 6 0 -2.404525 0.000640 0.418492 16 6 0 -0.758360 -0.695413 -0.970087 17 6 0 -0.758687 0.693801 -0.971588 18 1 0 -2.201101 0.001686 1.498151 19 1 0 -0.506846 -1.345873 -1.791194 20 1 0 -0.505708 1.343201 -1.793009 21 1 0 -3.487819 0.000674 0.239368 22 8 0 -1.815712 1.148057 -0.186589 23 8 0 -1.816003 -1.147935 -0.184481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100571 1.0126824 0.9486161 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5210766923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000530 -0.000193 0.000124 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668898 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 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 -0.000027875 0.000006908 0.000003047 2 1 -0.000001369 -0.000000163 -0.000002344 3 6 0.000031207 -0.000015805 -0.000010978 4 1 0.000001137 -0.000001864 0.000000424 5 6 -0.000047276 0.000000462 -0.000010570 6 1 0.000012225 0.000002119 0.000001859 7 6 0.000024817 0.000018230 0.000008515 8 1 -0.000007729 0.000001564 -0.000010333 9 6 0.000005891 -0.000008395 0.000000341 10 6 0.000007554 0.000003174 0.000023496 11 1 -0.000015180 -0.000006404 -0.000006533 12 1 -0.000002788 0.000000851 0.000002379 13 1 -0.000004155 -0.000002333 0.000000042 14 1 -0.000004638 0.000004756 -0.000013293 15 6 0.000044883 -0.000003558 -0.000039552 16 6 -0.000051094 -0.000025247 -0.000003563 17 6 0.000054460 0.000033288 0.000031654 18 1 0.000011476 0.000000101 -0.000002294 19 1 0.000010507 -0.000002627 0.000010090 20 1 -0.000015155 0.000002489 -0.000012374 21 1 0.000001012 -0.000003924 -0.000003711 22 8 -0.000025045 -0.000053877 0.000012863 23 8 -0.000002865 0.000050256 0.000020833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054460 RMS 0.000019615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047120 RMS 0.000007085 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03924 0.00062 0.00119 0.00211 0.00368 Eigenvalues --- 0.00512 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01978 0.02291 0.02353 0.02511 Eigenvalues --- 0.02901 0.03108 0.03312 0.03321 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09337 0.11184 Eigenvalues --- 0.11770 0.12150 0.12714 0.15479 0.16201 Eigenvalues --- 0.16906 0.18893 0.23009 0.23906 0.25518 Eigenvalues --- 0.26021 0.27565 0.28224 0.29802 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40707 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R11 R8 D89 D91 D95 1 -0.56888 -0.56119 -0.17314 0.17003 0.14976 D98 R23 D87 D85 D9 1 -0.14680 0.13146 -0.11772 0.11393 -0.10685 RFO step: Lambda0=9.905108383D-09 Lambda=-3.25907414D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070106 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R2 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.62047 -0.00001 0.00000 -0.00034 -0.00034 2.62013 R4 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R5 2.62020 0.00002 0.00000 0.00029 0.00029 2.62049 R6 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R7 2.86305 0.00001 0.00000 0.00023 0.00023 2.86328 R8 4.37783 -0.00001 0.00000 -0.00486 -0.00486 4.37297 R9 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86325 -0.00001 0.00000 -0.00022 -0.00022 2.86303 R11 4.37350 -0.00001 0.00000 0.00508 0.00508 4.37857 R12 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R13 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R14 2.07659 0.00000 0.00000 0.00004 0.00004 2.07663 R15 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R16 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R17 4.44401 -0.00001 0.00000 0.00058 0.00058 4.44459 R18 4.44384 0.00000 0.00000 0.00082 0.00082 4.44466 R19 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 R20 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R21 2.69204 -0.00004 0.00000 -0.00030 -0.00030 2.69174 R22 2.69189 -0.00005 0.00000 0.00005 0.00005 2.69193 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R24 2.03580 0.00000 0.00000 -0.00013 -0.00013 2.03567 R25 2.63247 -0.00002 0.00000 -0.00058 -0.00058 2.63189 R26 2.03569 0.00001 0.00000 0.00012 0.00012 2.03582 R27 2.63200 -0.00001 0.00000 0.00051 0.00051 2.63251 A1 2.09056 0.00000 0.00000 -0.00006 -0.00006 2.09051 A2 2.09946 0.00000 0.00000 -0.00016 -0.00016 2.09929 A3 2.06724 0.00001 0.00000 0.00037 0.00037 2.06761 A4 2.09052 0.00000 0.00000 0.00006 0.00006 2.09057 A5 2.06757 -0.00001 0.00000 -0.00037 -0.00037 2.06719 A6 2.09932 0.00001 0.00000 0.00016 0.00016 2.09948 A7 2.08094 0.00000 0.00000 -0.00021 -0.00021 2.08072 A8 2.09891 0.00000 0.00000 -0.00047 -0.00047 2.09844 A9 1.72693 0.00000 0.00000 0.00096 0.00097 1.72789 A10 2.01652 0.00000 0.00000 -0.00022 -0.00022 2.01630 A11 1.73924 0.00000 0.00000 0.00002 0.00002 1.73927 A12 1.63541 0.00000 0.00000 0.00106 0.00106 1.63647 A13 2.08078 0.00000 0.00000 0.00017 0.00017 2.08094 A14 2.09845 0.00001 0.00000 0.00058 0.00058 2.09902 A15 1.72780 0.00000 0.00000 -0.00104 -0.00104 1.72676 A16 2.01631 0.00000 0.00000 0.00027 0.00026 2.01658 A17 1.73929 -0.00001 0.00000 -0.00013 -0.00013 1.73916 A18 1.63638 0.00000 0.00000 -0.00110 -0.00110 1.63528 A19 1.96756 0.00000 0.00000 -0.00007 -0.00008 1.96748 A20 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A21 1.87931 0.00000 0.00000 0.00020 0.00020 1.87951 A22 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A23 1.90729 0.00000 0.00000 -0.00004 -0.00004 1.90725 A24 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A25 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A26 1.87949 0.00000 0.00000 -0.00017 -0.00017 1.87932 A27 1.91111 -0.00001 0.00000 -0.00001 -0.00001 1.91110 A28 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A29 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A30 1.84419 0.00000 0.00000 0.00012 0.00012 1.84432 A31 2.15574 -0.00001 0.00000 0.00035 0.00035 2.15610 A32 2.15603 -0.00001 0.00000 -0.00022 -0.00022 2.15581 A33 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A34 1.91783 0.00000 0.00000 0.00016 0.00016 1.91798 A35 1.91797 0.00000 0.00000 -0.00019 -0.00019 1.91779 A36 1.91609 0.00000 0.00000 0.00014 0.00014 1.91623 A37 1.91621 0.00000 0.00000 -0.00013 -0.00013 1.91607 A38 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A39 1.86480 0.00000 0.00000 -0.00113 -0.00113 1.86366 A40 1.54489 -0.00001 0.00000 -0.00174 -0.00174 1.54315 A41 1.86567 0.00001 0.00000 -0.00030 -0.00030 1.86537 A42 2.21808 0.00000 0.00000 0.00092 0.00092 2.21899 A43 1.90210 0.00000 0.00000 0.00053 0.00053 1.90262 A44 1.99430 0.00000 0.00000 0.00055 0.00055 1.99485 A45 1.86383 0.00000 0.00000 0.00111 0.00111 1.86494 A46 1.54345 0.00000 0.00000 0.00160 0.00160 1.54505 A47 1.86543 0.00001 0.00000 0.00028 0.00028 1.86571 A48 2.21881 0.00000 0.00000 -0.00077 -0.00077 2.21804 A49 1.90257 -0.00002 0.00000 -0.00057 -0.00057 1.90199 A50 1.99476 0.00001 0.00000 -0.00053 -0.00053 1.99423 A51 1.05475 0.00001 0.00000 -0.00016 -0.00016 1.05459 A52 1.82356 0.00000 0.00000 -0.00043 -0.00043 1.82314 A53 1.82333 0.00000 0.00000 0.00004 0.00004 1.82337 A54 1.86542 0.00001 0.00000 0.00014 0.00014 1.86556 A55 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D2 2.90034 0.00000 0.00000 -0.00071 -0.00071 2.89962 D3 -2.89974 0.00000 0.00000 -0.00069 -0.00069 -2.90044 D4 0.00059 -0.00001 0.00000 -0.00138 -0.00138 -0.00079 D5 0.09822 0.00000 0.00000 -0.00161 -0.00161 0.09661 D6 2.78294 0.00000 0.00000 0.00094 0.00094 2.78388 D7 -1.75958 0.00000 0.00000 -0.00086 -0.00086 -1.76044 D8 2.99670 0.00000 0.00000 -0.00093 -0.00093 2.99578 D9 -0.60176 0.00000 0.00000 0.00162 0.00162 -0.60014 D10 1.13890 0.00001 0.00000 -0.00017 -0.00017 1.13873 D11 -2.99595 0.00000 0.00000 -0.00081 -0.00081 -2.99676 D12 0.60041 0.00000 0.00000 0.00148 0.00148 0.60190 D13 -1.13869 0.00000 0.00000 -0.00025 -0.00025 -1.13894 D14 -0.09687 0.00000 0.00000 -0.00152 -0.00152 -0.09839 D15 -2.78370 0.00000 0.00000 0.00078 0.00078 -2.78292 D16 1.76039 0.00000 0.00000 -0.00095 -0.00095 1.75943 D17 -0.56842 0.00000 0.00000 -0.00204 -0.00204 -0.57046 D18 1.53674 0.00000 0.00000 -0.00208 -0.00208 1.53466 D19 -2.74929 0.00000 0.00000 -0.00204 -0.00204 -2.75132 D20 3.01195 0.00000 0.00000 0.00017 0.00017 3.01212 D21 -1.16607 0.00000 0.00000 0.00013 0.00013 -1.16595 D22 0.83108 0.00001 0.00000 0.00017 0.00017 0.83125 D23 1.22230 0.00000 0.00000 -0.00035 -0.00035 1.22195 D24 -2.95572 0.00000 0.00000 -0.00039 -0.00039 -2.95612 D25 -0.95857 0.00000 0.00000 -0.00035 -0.00035 -0.95892 D26 0.98641 0.00000 0.00000 0.00023 0.00023 0.98664 D27 -1.25627 0.00000 0.00000 0.00024 0.00024 -1.25603 D28 3.02072 -0.00001 0.00000 0.00025 0.00025 3.02098 D29 3.11366 0.00000 0.00000 0.00030 0.00030 3.11396 D30 0.87098 0.00000 0.00000 0.00031 0.00031 0.87129 D31 -1.13521 -0.00001 0.00000 0.00032 0.00032 -1.13489 D32 -1.13284 0.00000 0.00000 0.00031 0.00031 -1.13253 D33 2.90767 0.00000 0.00000 0.00032 0.00032 2.90799 D34 0.90148 -0.00001 0.00000 0.00033 0.00033 0.90181 D35 0.57031 0.00000 0.00000 -0.00217 -0.00217 0.56814 D36 2.75119 0.00000 0.00000 -0.00218 -0.00218 2.74901 D37 -1.53481 0.00000 0.00000 -0.00222 -0.00222 -1.53702 D38 -3.01207 0.00000 0.00000 0.00026 0.00026 -3.01182 D39 -0.83120 0.00000 0.00000 0.00025 0.00025 -0.83094 D40 1.16599 0.00000 0.00000 0.00021 0.00021 1.16621 D41 -1.22193 0.00000 0.00000 -0.00040 -0.00040 -1.22232 D42 0.95895 0.00000 0.00000 -0.00040 -0.00040 0.95855 D43 2.95614 0.00000 0.00000 -0.00044 -0.00044 2.95570 D44 -0.98661 0.00000 0.00000 0.00019 0.00019 -0.98642 D45 1.25602 0.00000 0.00000 0.00029 0.00029 1.25631 D46 -3.02097 0.00000 0.00000 0.00028 0.00028 -3.02070 D47 -3.11396 0.00000 0.00000 0.00036 0.00036 -3.11360 D48 -0.87134 0.00000 0.00000 0.00047 0.00047 -0.87087 D49 1.13485 0.00001 0.00000 0.00045 0.00045 1.13531 D50 1.13253 0.00001 0.00000 0.00035 0.00035 1.13288 D51 -2.90803 0.00001 0.00000 0.00046 0.00046 -2.90757 D52 -0.90184 0.00001 0.00000 0.00044 0.00044 -0.90140 D53 -0.00102 0.00000 0.00000 0.00225 0.00225 0.00123 D54 -2.09020 0.00000 0.00000 0.00241 0.00241 -2.08779 D55 2.15909 -0.00001 0.00000 0.00226 0.00226 2.16135 D56 -2.16116 0.00001 0.00000 0.00228 0.00228 -2.15888 D57 2.03284 0.00000 0.00000 0.00244 0.00244 2.03528 D58 -0.00105 0.00000 0.00000 0.00228 0.00228 0.00123 D59 2.08800 0.00000 0.00000 0.00243 0.00243 2.09043 D60 -0.00118 0.00000 0.00000 0.00259 0.00259 0.00141 D61 -2.03507 0.00000 0.00000 0.00244 0.00244 -2.03264 D62 -1.76990 0.00000 0.00000 -0.00164 -0.00164 -1.77153 D63 0.42177 0.00000 0.00000 -0.00171 -0.00171 0.42006 D64 2.49368 0.00000 0.00000 -0.00180 -0.00181 2.49188 D65 1.77143 0.00000 0.00000 -0.00174 -0.00174 1.76969 D66 -0.42017 0.00000 0.00000 -0.00178 -0.00178 -0.42195 D67 -2.49201 0.00000 0.00000 -0.00188 -0.00188 -2.49389 D68 -0.45539 0.00000 0.00000 0.00076 0.00076 -0.45463 D69 1.26613 0.00000 0.00000 0.00100 0.00100 1.26713 D70 0.45469 0.00000 0.00000 0.00079 0.00079 0.45548 D71 -1.26724 0.00000 0.00000 0.00134 0.00134 -1.26590 D72 2.59512 -0.00001 0.00000 -0.00011 -0.00011 2.59501 D73 -2.59491 0.00000 0.00000 -0.00034 -0.00034 -2.59525 D74 -1.57599 -0.00001 0.00000 0.00016 0.00016 -1.57584 D75 -0.48284 0.00000 0.00000 -0.00008 -0.00008 -0.48291 D76 0.48280 0.00000 0.00000 0.00018 0.00018 0.48298 D77 1.57596 0.00001 0.00000 -0.00005 -0.00005 1.57591 D78 1.92830 0.00000 0.00000 -0.00023 -0.00023 1.92807 D79 -2.23992 0.00000 0.00000 -0.00006 -0.00006 -2.23998 D80 -0.15736 0.00000 0.00000 -0.00012 -0.00012 -0.15748 D81 -1.92784 -0.00001 0.00000 -0.00085 -0.00085 -1.92869 D82 2.24021 0.00000 0.00000 -0.00063 -0.00063 2.23959 D83 0.15773 0.00000 0.00000 -0.00074 -0.00074 0.15699 D84 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D85 1.76465 0.00000 0.00000 0.00261 0.00261 1.76726 D86 -2.00944 -0.00001 0.00000 -0.00073 -0.00073 -2.01016 D87 -1.76695 0.00001 0.00000 0.00274 0.00275 -1.76420 D88 -0.00234 0.00001 0.00000 0.00545 0.00545 0.00311 D89 2.50675 0.00000 0.00000 0.00212 0.00212 2.50887 D90 2.01009 0.00000 0.00000 -0.00077 -0.00078 2.00932 D91 -2.50849 0.00001 0.00000 0.00193 0.00193 -2.50656 D92 0.00060 -0.00001 0.00000 -0.00140 -0.00140 -0.00080 D93 1.91059 0.00000 0.00000 0.00010 0.00010 1.91070 D94 -0.09888 0.00001 0.00000 0.00132 0.00132 -0.09756 D95 -2.69437 0.00000 0.00000 -0.00185 -0.00185 -2.69622 D96 -1.91054 0.00000 0.00000 -0.00024 -0.00024 -1.91077 D97 0.09792 0.00000 0.00000 0.00092 0.00092 0.09884 D98 2.69604 -0.00001 0.00000 -0.00203 -0.00203 2.69401 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002851 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.580027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118656 -0.703085 -0.657492 2 1 0 2.684338 -1.243023 -1.414383 3 6 0 2.118050 0.704671 -0.656926 4 1 0 2.683254 1.245756 -1.413330 5 6 0 1.175087 1.364386 0.116730 6 1 0 1.072550 2.444604 0.023455 7 6 0 1.177218 -1.364655 0.116096 8 1 0 1.075079 -2.444761 0.021239 9 6 0 0.729857 -0.779995 1.440261 10 6 0 0.729557 0.778179 1.440982 11 1 0 -0.253092 -1.184758 1.705297 12 1 0 1.419032 -1.143019 2.215399 13 1 0 1.419656 1.140785 2.215457 14 1 0 -0.253201 1.182269 1.707599 15 6 0 -2.431981 -0.000291 0.334673 16 6 0 -0.740134 -0.693964 -0.998631 17 6 0 -0.739566 0.695248 -0.997411 18 1 0 -2.265479 -0.001094 1.420633 19 1 0 -0.459343 -1.343745 -1.810648 20 1 0 -0.460547 1.345449 -1.809802 21 1 0 -3.508552 -0.000303 0.118736 22 8 0 -1.823181 1.148022 -0.248142 23 8 0 -1.823028 -1.147894 -0.249632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088308 0.000000 3 C 1.407756 2.165164 0.000000 4 H 2.165189 2.488780 1.088290 0.000000 5 C 2.400870 3.379457 1.386704 2.151680 0.000000 6 H 3.386144 4.273621 2.140878 2.468999 1.089076 7 C 1.386513 2.151412 2.401008 3.379576 2.729041 8 H 2.140833 2.468785 3.386240 4.273656 3.811656 9 C 2.516991 3.490470 2.920532 4.007793 2.558971 10 C 2.920160 4.007436 2.516851 3.490367 1.515183 11 H 3.382302 4.285358 3.843482 4.924973 3.325864 12 H 2.989401 3.845299 3.486092 4.524619 3.278872 13 H 3.484579 4.523019 2.988066 3.843930 2.124728 14 H 3.843686 4.925237 3.382590 4.285674 2.145703 15 C 4.710266 5.548000 4.709886 5.547412 3.862742 16 C 2.879087 3.493040 3.200338 3.956524 3.024715 17 C 3.200049 3.956499 2.877845 3.491669 2.314076 18 H 4.902248 5.837842 4.902008 5.837460 3.924562 19 H 2.895910 3.170158 3.488558 4.091369 3.704067 20 H 3.489498 4.092291 2.896357 3.170271 2.527287 21 H 5.723801 6.499746 5.723399 6.499104 4.878407 22 O 4.374042 5.234018 3.987100 4.655660 3.028127 23 O 3.987615 4.656398 4.373784 5.233578 3.928672 6 7 8 9 10 6 H 0.000000 7 C 3.811823 0.000000 8 H 4.889367 1.089064 0.000000 9 C 3.538759 1.515048 2.214554 0.000000 10 C 2.214498 2.558801 3.538701 1.558174 0.000000 11 H 4.214046 2.145625 2.487508 1.095566 2.211014 12 H 4.218496 2.124775 2.574330 1.098903 2.183140 13 H 2.573966 3.277700 4.217756 2.183150 1.098877 14 H 2.487458 3.326530 4.214676 2.210963 1.095530 15 C 4.284403 3.864658 4.286391 3.439111 3.438787 16 C 3.765780 2.317042 2.720372 2.848942 3.206074 17 C 2.717753 3.026080 3.766994 3.205899 2.847975 18 H 4.367606 3.925975 4.369113 3.095014 3.094822 19 H 4.479087 2.528065 2.631064 3.507195 4.060682 20 H 2.630468 3.706214 4.480687 4.061709 3.507954 21 H 5.193568 4.880359 5.195629 4.507601 4.507321 22 O 3.184360 3.930472 4.623913 3.617452 3.083244 23 O 4.622228 3.030217 3.186575 3.083555 3.617129 11 12 13 14 15 11 H 0.000000 12 H 1.748697 0.000000 13 H 2.909724 2.283803 0.000000 14 H 2.367028 2.908812 1.748740 0.000000 15 C 2.833572 4.435455 4.435596 2.833806 0.000000 16 C 2.790934 3.897902 4.285016 3.328819 2.263013 17 C 3.328019 4.284964 3.896571 2.791204 2.263292 18 H 2.351978 3.938435 3.939017 2.352012 1.098650 19 H 3.525575 4.447205 5.090485 4.336047 3.209138 20 H 4.336001 5.091908 4.447444 3.527284 3.208791 21 H 3.810267 5.475662 5.475907 3.810548 1.098014 22 O 3.423882 4.672242 4.072513 2.508173 1.424407 23 O 2.507550 4.072758 4.672228 3.424145 1.424510 16 17 18 19 20 16 C 0.000000 17 C 1.389213 0.000000 18 H 2.942717 2.942828 0.000000 19 H 1.077232 2.213000 3.937767 0.000000 20 H 2.212549 1.077308 3.937850 2.689194 0.000000 21 H 3.064933 3.065430 1.800046 3.850329 3.849759 22 O 2.264760 1.393064 2.073862 3.241971 2.081953 23 O 1.392735 2.265002 2.073813 2.082009 3.241488 21 22 23 21 H 0.000000 22 O 2.072131 0.000000 23 O 2.072113 2.295917 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109928 -0.702483 -0.727536 2 1 0 2.649746 -1.241957 -1.503408 3 6 0 2.109173 0.705271 -0.726224 4 1 0 2.648401 1.246821 -1.501035 5 6 0 1.192842 1.364461 0.079229 6 1 0 1.087080 2.444713 -0.009966 7 6 0 1.195277 -1.364578 0.077116 8 1 0 1.090117 -2.444650 -0.014789 9 6 0 0.792897 -0.780657 1.415957 10 6 0 0.792435 0.777517 1.417493 11 1 0 -0.180475 -1.185690 1.713885 12 1 0 1.507942 -1.143983 2.167151 13 1 0 1.508295 1.139820 2.168366 14 1 0 -0.180790 1.181336 1.717411 15 6 0 -2.404625 -0.000820 0.418365 16 6 0 -0.758767 -0.693580 -0.971766 17 6 0 -0.758325 0.695631 -0.969849 18 1 0 -2.201482 -0.002156 1.498070 19 1 0 -0.505529 -1.342907 -1.793152 20 1 0 -0.507025 1.346286 -1.790878 21 1 0 -3.487885 -0.000870 0.238971 22 8 0 -1.816026 1.147874 -0.184119 23 8 0 -1.815650 -1.148041 -0.186798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100822 1.0126650 0.9486044 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5220468572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000974 -0.000003 -0.000228 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668850 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0093 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 0.000043760 0.000012022 -0.000011586 2 1 0.000001431 0.000001884 0.000001415 3 6 -0.000038088 0.000000940 0.000009342 4 1 -0.000002036 0.000000860 -0.000002432 5 6 0.000041000 -0.000014049 0.000012562 6 1 -0.000011315 -0.000002226 -0.000008652 7 6 -0.000058027 -0.000012857 -0.000012082 8 1 0.000016430 -0.000002956 0.000007687 9 6 0.000003339 0.000002987 0.000024307 10 6 0.000000717 0.000004636 -0.000008491 11 1 0.000001630 -0.000000993 -0.000016902 12 1 -0.000003647 0.000001827 -0.000000151 13 1 -0.000000738 0.000000138 0.000002274 14 1 -0.000012521 0.000003036 -0.000005672 15 6 0.000011352 0.000005129 -0.000006986 16 6 0.000077134 -0.000018575 0.000028176 17 6 -0.000068661 0.000007811 -0.000020206 18 1 0.000008875 0.000000147 0.000005001 19 1 -0.000018570 -0.000000167 -0.000017190 20 1 0.000016166 -0.000000385 0.000013322 21 1 -0.000000011 0.000005422 -0.000000517 22 8 0.000011035 -0.000010137 0.000009244 23 8 -0.000019255 0.000015509 -0.000002463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077134 RMS 0.000019353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029155 RMS 0.000005374 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00078 0.00120 0.00218 0.00465 Eigenvalues --- 0.00517 0.01369 0.01409 0.01471 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02522 Eigenvalues --- 0.02900 0.03113 0.03311 0.03332 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05459 0.06146 0.06462 Eigenvalues --- 0.08225 0.08330 0.08878 0.09345 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16204 Eigenvalues --- 0.16907 0.18908 0.23039 0.23909 0.25523 Eigenvalues --- 0.26021 0.27570 0.28225 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33292 0.33991 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38804 0.38924 Eigenvalues --- 0.40719 0.40980 0.43198 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56540 -0.56462 -0.17147 0.17125 0.14974 D98 R23 D87 D85 D9 1 -0.14963 0.13128 -0.11581 0.11526 -0.10624 RFO step: Lambda0=2.010090754D-09 Lambda=-2.97704983D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060941 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R4 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R5 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R8 4.37297 0.00000 0.00000 0.00311 0.00311 4.37608 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R11 4.37857 -0.00001 0.00000 -0.00290 -0.00290 4.37568 R12 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R13 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R14 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R15 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R16 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R17 4.44459 0.00000 0.00000 -0.00336 -0.00336 4.44124 R18 4.44466 -0.00001 0.00000 -0.00391 -0.00391 4.44075 R19 2.07615 0.00000 0.00000 0.00004 0.00004 2.07618 R20 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07491 R21 2.69174 -0.00001 0.00000 0.00006 0.00006 2.69180 R22 2.69193 0.00000 0.00000 -0.00016 -0.00016 2.69178 R23 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R24 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R25 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R26 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R27 2.63251 -0.00001 0.00000 -0.00032 -0.00032 2.63219 A1 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A2 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A3 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A4 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A5 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A6 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A7 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A8 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A9 1.72789 0.00000 0.00000 -0.00056 -0.00056 1.72733 A10 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A11 1.73927 -0.00001 0.00000 0.00006 0.00006 1.73932 A12 1.63647 0.00000 0.00000 -0.00082 -0.00081 1.63566 A13 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A14 2.09902 0.00000 0.00000 -0.00029 -0.00029 2.09873 A15 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A16 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A17 1.73916 0.00001 0.00000 0.00005 0.00005 1.73920 A18 1.63528 0.00000 0.00000 0.00058 0.00058 1.63586 A19 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A20 1.91112 0.00000 0.00000 -0.00008 -0.00008 1.91103 A21 1.87951 0.00000 0.00000 -0.00009 -0.00009 1.87943 A22 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A23 1.90725 0.00000 0.00000 0.00002 0.00002 1.90728 A24 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A25 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A26 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A27 1.91110 0.00000 0.00000 -0.00014 -0.00014 1.91096 A28 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A29 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A30 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A31 2.15610 0.00000 0.00000 -0.00053 -0.00053 2.15557 A32 2.15581 0.00000 0.00000 0.00001 0.00001 2.15582 A33 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A34 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A35 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A36 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A37 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A38 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A39 1.86366 0.00001 0.00000 0.00065 0.00065 1.86432 A40 1.54315 0.00001 0.00000 0.00104 0.00104 1.54419 A41 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A42 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A43 1.90262 -0.00001 0.00000 -0.00034 -0.00034 1.90229 A44 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A45 1.86494 -0.00001 0.00000 -0.00066 -0.00066 1.86428 A46 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A47 1.86571 0.00000 0.00000 -0.00015 -0.00015 1.86556 A48 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A49 1.90199 0.00001 0.00000 0.00027 0.00027 1.90227 A50 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A51 1.05459 0.00000 0.00000 0.00098 0.00098 1.05557 A52 1.82314 0.00000 0.00000 0.00089 0.00089 1.82403 A53 1.82337 0.00000 0.00000 0.00050 0.00050 1.82386 A54 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 D1 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D2 2.89962 0.00000 0.00000 0.00042 0.00042 2.90004 D3 -2.90044 0.00000 0.00000 0.00034 0.00034 -2.90010 D4 -0.00079 0.00001 0.00000 0.00077 0.00077 -0.00002 D5 0.09661 0.00001 0.00000 0.00094 0.00094 0.09755 D6 2.78388 0.00000 0.00000 -0.00047 -0.00047 2.78341 D7 -1.76044 0.00000 0.00000 0.00052 0.00052 -1.75991 D8 2.99578 0.00000 0.00000 0.00057 0.00057 2.99635 D9 -0.60014 0.00000 0.00000 -0.00084 -0.00084 -0.60098 D10 1.13873 -0.00001 0.00000 0.00016 0.00016 1.13888 D11 -2.99676 0.00000 0.00000 0.00045 0.00045 -2.99630 D12 0.60190 0.00000 0.00000 -0.00102 -0.00102 0.60087 D13 -1.13894 -0.00001 0.00000 0.00020 0.00020 -1.13874 D14 -0.09839 0.00001 0.00000 0.00090 0.00090 -0.09749 D15 -2.78292 0.00000 0.00000 -0.00058 -0.00058 -2.78350 D16 1.75943 0.00000 0.00000 0.00064 0.00064 1.76007 D17 -0.57046 0.00000 0.00000 0.00147 0.00147 -0.56899 D18 1.53466 0.00000 0.00000 0.00156 0.00156 1.53622 D19 -2.75132 0.00000 0.00000 0.00154 0.00154 -2.74979 D20 3.01212 -0.00001 0.00000 0.00006 0.00006 3.01218 D21 -1.16595 0.00000 0.00000 0.00015 0.00015 -1.16580 D22 0.83125 -0.00001 0.00000 0.00012 0.00012 0.83138 D23 1.22195 0.00000 0.00000 0.00038 0.00038 1.22233 D24 -2.95612 0.00000 0.00000 0.00047 0.00047 -2.95564 D25 -0.95892 0.00000 0.00000 0.00045 0.00045 -0.95847 D26 0.98664 0.00000 0.00000 -0.00017 -0.00017 0.98647 D27 -1.25603 0.00000 0.00000 -0.00025 -0.00025 -1.25628 D28 3.02098 0.00000 0.00000 -0.00025 -0.00025 3.02073 D29 3.11396 0.00000 0.00000 -0.00023 -0.00023 3.11373 D30 0.87129 0.00000 0.00000 -0.00031 -0.00031 0.87098 D31 -1.13489 0.00000 0.00000 -0.00031 -0.00031 -1.13520 D32 -1.13253 -0.00001 0.00000 -0.00027 -0.00027 -1.13280 D33 2.90799 0.00000 0.00000 -0.00034 -0.00034 2.90764 D34 0.90181 0.00000 0.00000 -0.00035 -0.00035 0.90146 D35 0.56814 0.00000 0.00000 0.00129 0.00129 0.56943 D36 2.74901 0.00000 0.00000 0.00126 0.00126 2.75027 D37 -1.53702 0.00000 0.00000 0.00129 0.00129 -1.53573 D38 -3.01182 -0.00001 0.00000 -0.00006 -0.00006 -3.01188 D39 -0.83094 -0.00001 0.00000 -0.00009 -0.00009 -0.83103 D40 1.16621 -0.00001 0.00000 -0.00006 -0.00006 1.16615 D41 -1.22232 0.00000 0.00000 0.00026 0.00026 -1.22207 D42 0.95855 0.00000 0.00000 0.00023 0.00023 0.95878 D43 2.95570 0.00000 0.00000 0.00026 0.00026 2.95596 D44 -0.98642 0.00000 0.00000 -0.00012 -0.00012 -0.98654 D45 1.25631 0.00000 0.00000 -0.00012 -0.00012 1.25619 D46 -3.02070 0.00001 0.00000 -0.00012 -0.00012 -3.02082 D47 -3.11360 0.00000 0.00000 -0.00020 -0.00020 -3.11381 D48 -0.87087 0.00000 0.00000 -0.00020 -0.00020 -0.87107 D49 1.13531 0.00001 0.00000 -0.00020 -0.00020 1.13510 D50 1.13288 -0.00001 0.00000 -0.00018 -0.00018 1.13270 D51 -2.90757 0.00000 0.00000 -0.00018 -0.00018 -2.90775 D52 -0.90140 0.00000 0.00000 -0.00018 -0.00018 -0.90158 D53 0.00123 0.00000 0.00000 -0.00151 -0.00151 -0.00028 D54 -2.08779 0.00000 0.00000 -0.00172 -0.00172 -2.08951 D55 2.16135 0.00000 0.00000 -0.00169 -0.00169 2.15966 D56 -2.15888 0.00000 0.00000 -0.00144 -0.00144 -2.16032 D57 2.03528 0.00000 0.00000 -0.00164 -0.00164 2.03363 D58 0.00123 0.00000 0.00000 -0.00161 -0.00161 -0.00038 D59 2.09043 0.00000 0.00000 -0.00158 -0.00158 2.08886 D60 0.00141 0.00000 0.00000 -0.00178 -0.00178 -0.00038 D61 -2.03264 0.00000 0.00000 -0.00175 -0.00175 -2.03439 D62 -1.77153 0.00000 0.00000 0.00043 0.00043 -1.77111 D63 0.42006 0.00000 0.00000 0.00043 0.00043 0.42049 D64 2.49188 0.00000 0.00000 0.00052 0.00052 2.49239 D65 1.76969 0.00000 0.00000 0.00183 0.00183 1.77152 D66 -0.42195 0.00000 0.00000 0.00196 0.00196 -0.42000 D67 -2.49389 0.00000 0.00000 0.00196 0.00196 -2.49192 D68 -0.45463 0.00000 0.00000 0.00018 0.00018 -0.45446 D69 1.26713 0.00000 0.00000 0.00045 0.00045 1.26759 D70 0.45548 0.00000 0.00000 -0.00122 -0.00122 0.45425 D71 -1.26590 0.00000 0.00000 -0.00216 -0.00216 -1.26807 D72 2.59501 0.00000 0.00000 -0.00049 -0.00049 2.59451 D73 -2.59525 0.00001 0.00000 0.00075 0.00075 -2.59451 D74 -1.57584 0.00000 0.00000 -0.00063 -0.00063 -1.57647 D75 -0.48291 0.00000 0.00000 0.00061 0.00061 -0.48230 D76 0.48298 0.00000 0.00000 -0.00068 -0.00068 0.48231 D77 1.57591 0.00001 0.00000 0.00057 0.00057 1.57648 D78 1.92807 0.00000 0.00000 -0.00083 -0.00083 1.92724 D79 -2.23998 0.00000 0.00000 -0.00090 -0.00090 -2.24088 D80 -0.15748 0.00000 0.00000 -0.00088 -0.00088 -0.15836 D81 -1.92869 0.00000 0.00000 0.00144 0.00144 -1.92725 D82 2.23959 0.00000 0.00000 0.00129 0.00129 2.24087 D83 0.15699 0.00000 0.00000 0.00136 0.00136 0.15835 D84 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D85 1.76726 -0.00001 0.00000 -0.00145 -0.00145 1.76582 D86 -2.01016 0.00001 0.00000 0.00045 0.00045 -2.00971 D87 -1.76420 -0.00001 0.00000 -0.00164 -0.00164 -1.76585 D88 0.00311 -0.00002 0.00000 -0.00316 -0.00316 -0.00005 D89 2.50887 -0.00001 0.00000 -0.00126 -0.00126 2.50761 D90 2.00932 0.00001 0.00000 0.00041 0.00041 2.00972 D91 -2.50656 0.00000 0.00000 -0.00111 -0.00111 -2.50767 D92 -0.00080 0.00001 0.00000 0.00079 0.00079 -0.00001 D93 1.91070 0.00000 0.00000 -0.00066 -0.00066 1.91003 D94 -0.09756 -0.00001 0.00000 -0.00133 -0.00133 -0.09890 D95 -2.69622 0.00001 0.00000 0.00049 0.00049 -2.69573 D96 -1.91077 0.00000 0.00000 0.00078 0.00078 -1.90999 D97 0.09884 -0.00001 0.00000 0.00007 0.00007 0.09891 D98 2.69401 0.00000 0.00000 0.00179 0.00179 2.69580 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003254 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.478459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118481 -0.703167 -0.657506 2 1 0 2.684107 -1.243175 -1.414378 3 6 0 2.118311 0.704587 -0.656695 4 1 0 2.683833 1.245604 -1.412923 5 6 0 1.175928 1.364690 0.117163 6 1 0 1.073531 2.444900 0.023699 7 6 0 1.176268 -1.364366 0.115613 8 1 0 1.074129 -2.444497 0.020965 9 6 0 0.729547 -0.779724 1.440086 10 6 0 0.729140 0.778454 1.440906 11 1 0 -0.253240 -1.184563 1.705532 12 1 0 1.419187 -1.142766 2.214780 13 1 0 1.418296 1.141052 2.216236 14 1 0 -0.253948 1.182519 1.706403 15 6 0 -2.431429 -0.000710 0.335025 16 6 0 -0.739707 -0.694229 -0.998629 17 6 0 -0.739995 0.694992 -0.997879 18 1 0 -2.263757 -0.001261 1.420824 19 1 0 -0.459691 -1.343720 -1.811195 20 1 0 -0.460214 1.345507 -1.809707 21 1 0 -3.508208 -0.000822 0.120215 22 8 0 -1.823413 1.147659 -0.248572 23 8 0 -1.822925 -1.148180 -0.249807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165175 0.000000 4 H 2.165176 2.488779 1.088299 0.000000 5 C 2.400948 3.379523 1.386606 2.151539 0.000000 6 H 3.386191 4.273630 2.140839 2.468859 1.089071 7 C 1.386601 2.151542 2.400931 3.379514 2.729056 8 H 2.140847 2.468889 3.386188 4.273643 3.811761 9 C 2.516921 3.490423 2.920332 4.007598 2.558885 10 C 2.920411 4.007683 2.516979 3.490471 1.515120 11 H 3.382418 4.285473 3.843600 4.925126 3.326278 12 H 2.988694 3.844593 3.485235 4.523701 3.278187 13 H 3.485657 4.524177 2.989023 3.844907 2.124821 14 H 3.843475 4.924980 3.382346 4.285409 2.145557 15 C 4.709591 5.547327 4.709680 5.547479 3.863263 16 C 2.878486 3.492376 3.200293 3.956668 3.025524 17 C 3.200247 3.956568 2.878613 3.492568 2.315723 18 H 4.900627 5.836273 4.900697 5.836390 3.923875 19 H 2.896252 3.170337 3.489201 4.092061 3.705306 20 H 3.489169 4.091981 2.896378 3.170560 2.527876 21 H 5.723440 6.499475 5.723540 6.499651 4.879115 22 O 4.373935 5.233825 3.987488 4.656240 3.029341 23 O 3.987347 4.656027 4.373974 5.233919 3.929669 6 7 8 9 10 6 H 0.000000 7 C 3.811760 0.000000 8 H 4.889398 1.089070 0.000000 9 C 3.538739 1.515123 2.214523 0.000000 10 C 2.214525 2.558906 3.538737 1.558178 0.000000 11 H 4.214485 2.145616 2.487389 1.095549 2.211003 12 H 4.218016 2.124764 2.574178 1.098888 2.183147 13 H 2.574121 3.278463 4.218273 2.183155 1.098886 14 H 2.487428 3.326072 4.214230 2.211014 1.095546 15 C 4.285169 3.863053 4.284818 3.437993 3.437916 16 C 3.766579 2.315508 2.719009 2.848394 3.205875 17 C 2.719316 3.025373 3.766361 3.205934 2.848332 18 H 4.367283 3.923698 4.366977 3.092935 3.092862 19 H 4.480094 2.527722 2.630803 3.507593 4.061170 20 H 2.631049 3.705178 4.479922 4.061194 3.507506 21 H 5.194536 4.878892 5.194151 4.506364 4.506286 22 O 3.185788 3.929502 4.622984 3.617178 3.083208 23 O 4.623255 3.029097 3.185385 3.083280 3.617107 11 12 13 14 15 11 H 0.000000 12 H 1.748740 0.000000 13 H 2.909182 2.283819 0.000000 14 H 2.367082 2.909430 1.748728 0.000000 15 C 2.832721 4.434525 4.434293 2.832336 0.000000 16 C 2.790979 3.897179 4.284926 3.327964 2.263079 17 C 3.328376 4.284927 3.897143 2.790531 2.263092 18 H 2.350201 3.936684 3.936379 2.349941 1.098669 19 H 3.526375 4.447363 5.091280 4.335632 3.209001 20 H 4.336012 5.091184 4.447339 3.525924 3.209029 21 H 3.809106 5.474528 5.474269 3.808739 1.097996 22 O 3.423920 4.672109 4.072345 2.507261 1.424437 23 O 2.507706 4.072531 4.671987 3.423536 1.424427 16 17 18 19 20 16 C 0.000000 17 C 1.389221 0.000000 18 H 2.942225 2.942235 0.000000 19 H 1.077270 2.212780 3.937359 0.000000 20 H 2.212801 1.077271 3.937371 2.689227 0.000000 21 H 3.065489 3.065501 1.800067 3.850607 3.850645 22 O 2.264852 1.392897 2.073839 3.241681 2.081970 23 O 1.392899 2.264869 2.073828 2.081965 3.241720 21 22 23 21 H 0.000000 22 O 2.072088 0.000000 23 O 2.072082 2.295839 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109574 -0.704030 -0.726603 2 1 0 2.649186 -1.244655 -1.501806 3 6 0 2.109705 0.703725 -0.726717 4 1 0 2.649445 1.244124 -1.501987 5 6 0 1.194149 1.364537 0.078119 6 1 0 1.088861 2.444708 -0.012543 7 6 0 1.193907 -1.364519 0.078362 8 1 0 1.088417 -2.444690 -0.012065 9 6 0 0.792328 -0.778914 1.416793 10 6 0 0.792252 0.779263 1.416596 11 1 0 -0.181002 -1.183367 1.715577 12 1 0 1.507691 -1.141599 2.167971 13 1 0 1.507293 1.142220 2.167947 14 1 0 -0.181221 1.183715 1.714907 15 6 0 -2.404046 0.000061 0.418704 16 6 0 -0.758510 -0.694697 -0.970917 17 6 0 -0.758502 0.694525 -0.971076 18 1 0 -2.199766 0.000183 1.498215 19 1 0 -0.506249 -1.344779 -1.792055 20 1 0 -0.506199 1.344448 -1.792328 21 1 0 -3.487471 0.000041 0.240417 22 8 0 -1.815883 1.147916 -0.185872 23 8 0 -1.815883 -1.147923 -0.185605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127520 0.9486928 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348276284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000600 0.000031 0.000138 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0093 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 0.000004225 0.000000558 -0.000001934 2 1 -0.000000549 0.000000336 -0.000000232 3 6 -0.000004104 0.000001868 0.000005262 4 1 -0.000000762 -0.000000058 -0.000000688 5 6 0.000003237 -0.000004071 -0.000001626 6 1 -0.000001473 -0.000000344 -0.000001628 7 6 -0.000004925 -0.000000512 0.000000997 8 1 0.000001509 -0.000000173 -0.000001272 9 6 0.000000522 0.000000001 0.000004111 10 6 -0.000000342 0.000001244 -0.000001458 11 1 0.000000882 -0.000000983 -0.000002348 12 1 -0.000001523 -0.000000286 0.000001336 13 1 0.000001438 0.000000507 -0.000000335 14 1 -0.000000183 0.000000824 0.000002740 15 6 -0.000003332 0.000001490 0.000000391 16 6 0.000009063 -0.000003048 0.000000943 17 6 -0.000002586 0.000001488 -0.000002366 18 1 -0.000000358 0.000000567 -0.000001505 19 1 0.000000545 -0.000000751 -0.000000782 20 1 0.000001432 -0.000000747 0.000000929 21 1 0.000000333 0.000000610 -0.000000199 22 8 -0.000000963 0.000004079 0.000002047 23 8 -0.000002087 -0.000002598 -0.000002384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009063 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004909 RMS 0.000000921 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00092 0.00100 0.00218 0.00473 Eigenvalues --- 0.00513 0.01369 0.01410 0.01473 0.01492 Eigenvalues --- 0.01786 0.01985 0.02298 0.02350 0.02522 Eigenvalues --- 0.02898 0.03113 0.03308 0.03332 0.03730 Eigenvalues --- 0.04109 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06462 Eigenvalues --- 0.08225 0.08330 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16208 Eigenvalues --- 0.16907 0.18918 0.23064 0.23909 0.25523 Eigenvalues --- 0.26021 0.27574 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32067 0.33296 0.33998 0.35163 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38924 Eigenvalues --- 0.40721 0.40984 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.56558 -0.56465 0.17117 -0.17096 -0.14952 D95 R23 D85 D87 D12 1 0.14929 0.13087 0.11619 -0.11583 0.10669 RFO step: Lambda0=6.819759688D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010480 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R8 4.37608 0.00000 0.00000 -0.00019 -0.00019 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R17 4.44124 0.00000 0.00000 -0.00014 -0.00014 4.44109 R18 4.44075 0.00000 0.00000 0.00051 0.00051 4.44125 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R21 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R22 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R25 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 A1 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A4 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A5 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A8 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A9 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A10 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A11 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A12 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A13 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A14 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A15 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A16 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A17 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A18 1.63586 0.00000 0.00000 -0.00008 -0.00008 1.63577 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A20 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A21 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A22 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A23 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A26 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A27 1.91096 0.00000 0.00000 0.00005 0.00005 1.91100 A28 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A29 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A30 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A31 2.15557 0.00000 0.00000 0.00016 0.00016 2.15572 A32 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15565 A33 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A34 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A35 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A36 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A46 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A47 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A48 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A49 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A50 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05552 A52 1.82403 0.00000 0.00000 -0.00007 -0.00007 1.82395 A53 1.82386 0.00000 0.00000 0.00010 0.00010 1.82397 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D2 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D3 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90003 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D6 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D7 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75994 D8 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D9 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D10 1.13888 0.00000 0.00000 -0.00006 -0.00006 1.13883 D11 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99631 D12 0.60087 0.00000 0.00000 0.00007 0.00007 0.60094 D13 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D14 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D15 -2.78350 0.00000 0.00000 0.00002 0.00002 -2.78348 D16 1.76007 0.00000 0.00000 -0.00013 -0.00013 1.75994 D17 -0.56899 0.00000 0.00000 -0.00025 -0.00025 -0.56924 D18 1.53622 0.00000 0.00000 -0.00029 -0.00029 1.53593 D19 -2.74979 0.00000 0.00000 -0.00028 -0.00028 -2.75007 D20 3.01218 0.00000 0.00000 -0.00019 -0.00019 3.01199 D21 -1.16580 0.00000 0.00000 -0.00022 -0.00022 -1.16602 D22 0.83138 0.00000 0.00000 -0.00022 -0.00022 0.83116 D23 1.22233 0.00000 0.00000 -0.00016 -0.00016 1.22217 D24 -2.95564 0.00000 0.00000 -0.00020 -0.00020 -2.95584 D25 -0.95847 0.00000 0.00000 -0.00019 -0.00019 -0.95866 D26 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D27 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D28 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D29 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D30 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D31 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D32 -1.13280 0.00000 0.00000 0.00005 0.00005 -1.13274 D33 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D34 0.90146 0.00000 0.00000 0.00007 0.00007 0.90154 D35 0.56943 0.00000 0.00000 -0.00025 -0.00025 0.56918 D36 2.75027 0.00000 0.00000 -0.00027 -0.00027 2.75000 D37 -1.53573 0.00000 0.00000 -0.00028 -0.00028 -1.53601 D38 -3.01188 0.00000 0.00000 -0.00015 -0.00015 -3.01202 D39 -0.83103 0.00000 0.00000 -0.00017 -0.00017 -0.83121 D40 1.16615 0.00000 0.00000 -0.00018 -0.00018 1.16597 D41 -1.22207 0.00000 0.00000 -0.00015 -0.00015 -1.22221 D42 0.95878 0.00000 0.00000 -0.00017 -0.00017 0.95861 D43 2.95596 0.00000 0.00000 -0.00018 -0.00018 2.95578 D44 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D45 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D46 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D47 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D48 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D49 1.13510 0.00000 0.00000 0.00004 0.00004 1.13515 D50 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D51 -2.90775 0.00000 0.00000 0.00005 0.00005 -2.90771 D52 -0.90158 0.00000 0.00000 0.00004 0.00004 -0.90154 D53 -0.00028 0.00000 0.00000 0.00031 0.00031 0.00004 D54 -2.08951 0.00000 0.00000 0.00038 0.00038 -2.08913 D55 2.15966 0.00000 0.00000 0.00038 0.00038 2.16004 D56 -2.16032 0.00000 0.00000 0.00037 0.00037 -2.15994 D57 2.03363 0.00000 0.00000 0.00044 0.00044 2.03407 D58 -0.00038 0.00000 0.00000 0.00044 0.00044 0.00006 D59 2.08886 0.00000 0.00000 0.00037 0.00037 2.08923 D60 -0.00038 0.00000 0.00000 0.00044 0.00044 0.00006 D61 -2.03439 0.00000 0.00000 0.00044 0.00044 -2.03395 D62 -1.77111 0.00000 0.00000 -0.00017 -0.00017 -1.77127 D63 0.42049 0.00000 0.00000 -0.00021 -0.00021 0.42028 D64 2.49239 0.00000 0.00000 -0.00020 -0.00020 2.49219 D65 1.77152 0.00000 0.00000 -0.00029 -0.00029 1.77123 D66 -0.42000 0.00000 0.00000 -0.00033 -0.00033 -0.42033 D67 -2.49192 0.00000 0.00000 -0.00033 -0.00033 -2.49225 D68 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45440 D69 1.26759 0.00000 0.00000 0.00020 0.00020 1.26779 D70 0.45425 0.00000 0.00000 0.00017 0.00017 0.45443 D71 -1.26807 0.00000 0.00000 0.00032 0.00032 -1.26774 D72 2.59451 0.00000 0.00000 0.00002 0.00002 2.59453 D73 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59452 D74 -1.57647 0.00000 0.00000 0.00003 0.00003 -1.57645 D75 -0.48230 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D76 0.48231 0.00000 0.00000 0.00002 0.00002 0.48233 D77 1.57648 0.00000 0.00000 -0.00002 -0.00002 1.57646 D78 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 D79 -2.24088 0.00000 0.00000 0.00001 0.00001 -2.24088 D80 -0.15836 0.00000 0.00000 0.00000 0.00000 -0.15835 D81 -1.92725 0.00000 0.00000 0.00002 0.00002 -1.92722 D82 2.24087 0.00000 0.00000 0.00002 0.00002 2.24089 D83 0.15835 0.00000 0.00000 0.00001 0.00001 0.15836 D84 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D85 1.76582 0.00000 0.00000 -0.00001 -0.00001 1.76580 D86 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D87 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D88 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D89 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D90 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D91 -2.50767 0.00000 0.00000 0.00004 0.00004 -2.50763 D92 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D93 1.91003 0.00000 0.00000 -0.00002 -0.00002 1.91001 D94 -0.09890 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D95 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D96 -1.90999 0.00000 0.00000 -0.00004 -0.00004 -1.91003 D97 0.09891 0.00000 0.00000 -0.00002 -0.00002 0.09889 D98 2.69580 0.00000 0.00000 -0.00003 -0.00003 2.69576 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.837027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3866 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,10) 1.5151 -DE/DX = 0.0 ! ! R8 R(5,17) 2.3157 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3155 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5582 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0989 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,18) 2.3502 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3499 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2863 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.4535 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7792 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.4544 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.2855 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.2216 -DE/DX = 0.0 ! ! A8 A(3,5,10) 120.2529 -DE/DX = 0.0 ! ! A9 A(3,5,17) 98.9687 -DE/DX = 0.0 ! ! A10 A(6,5,10) 115.5329 -DE/DX = 0.0 ! ! A11 A(6,5,17) 99.6559 -DE/DX = 0.0 ! ! A12 A(10,5,17) 93.7164 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.2228 -DE/DX = 0.0 ! ! A14 A(1,7,9) 120.2485 -DE/DX = 0.0 ! ! A15 A(1,7,16) 98.9722 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5325 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.6491 -DE/DX = 0.0 ! ! A18 A(9,7,16) 93.7276 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.7312 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4941 -DE/DX = 0.0 ! ! A21 A(7,9,12) 107.6832 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.6644 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2788 -DE/DX = 0.0 ! ! A24 A(11,9,12) 105.6695 -DE/DX = 0.0 ! ! A25 A(5,10,9) 112.7299 -DE/DX = 0.0 ! ! A26 A(5,10,13) 107.6879 -DE/DX = 0.0 ! ! A27 A(5,10,14) 109.4899 -DE/DX = 0.0 ! ! A28 A(9,10,13) 109.2795 -DE/DX = 0.0 ! ! A29 A(9,10,14) 111.6655 -DE/DX = 0.0 ! ! A30 A(13,10,14) 105.6688 -DE/DX = 0.0 ! ! A31 A(9,11,18) 123.5049 -DE/DX = 0.0 ! ! A32 A(10,14,18) 123.5195 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0604 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.887 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8869 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3904 -DE/DX = 0.0 ! ! A39 A(7,16,17) 106.8175 -DE/DX = 0.0 ! ! A40 A(7,16,19) 88.4756 -DE/DX = 0.0 ! ! A41 A(7,16,23) 106.8861 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1113 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.993 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2774 -DE/DX = 0.0 ! ! A45 A(5,17,16) 106.8151 -DE/DX = 0.0 ! ! A46 A(5,17,20) 88.4733 -DE/DX = 0.0 ! ! A47 A(5,17,22) 106.889 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1134 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9919 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2779 -DE/DX = 0.0 ! ! A51 A(11,18,14) 60.4795 -DE/DX = 0.0 ! ! A52 A(11,18,15) 104.509 -DE/DX = 0.0 ! ! A53 A(14,18,15) 104.4996 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8825 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8821 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0021 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 166.1601 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -166.1633 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 5.5894 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 159.4776 -DE/DX = 0.0 ! ! D7 D(2,1,7,16) -100.8355 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 171.6781 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) -34.4337 -DE/DX = 0.0 ! ! D10 D(3,1,7,16) 65.2532 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -171.6755 -DE/DX = 0.0 ! ! D12 D(1,3,5,10) 34.4274 -DE/DX = 0.0 ! ! D13 D(1,3,5,17) -65.2451 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -5.5857 -DE/DX = 0.0 ! ! D15 D(4,3,5,10) -159.4827 -DE/DX = 0.0 ! ! D16 D(4,3,5,17) 100.8448 -DE/DX = 0.0 ! ! D17 D(3,5,10,9) -32.6008 -DE/DX = 0.0 ! ! D18 D(3,5,10,13) 88.0191 -DE/DX = 0.0 ! ! D19 D(3,5,10,14) -157.5512 -DE/DX = 0.0 ! ! D20 D(6,5,10,9) 172.5849 -DE/DX = 0.0 ! ! D21 D(6,5,10,13) -66.7952 -DE/DX = 0.0 ! ! D22 D(6,5,10,14) 47.6344 -DE/DX = 0.0 ! ! D23 D(17,5,10,9) 70.0342 -DE/DX = 0.0 ! ! D24 D(17,5,10,13) -169.3459 -DE/DX = 0.0 ! ! D25 D(17,5,10,14) -54.9163 -DE/DX = 0.0 ! ! D26 D(3,5,17,16) 56.5205 -DE/DX = 0.0 ! ! D27 D(3,5,17,20) -71.9796 -DE/DX = 0.0 ! ! D28 D(3,5,17,22) 173.0749 -DE/DX = 0.0 ! ! D29 D(6,5,17,16) 178.4035 -DE/DX = 0.0 ! ! D30 D(6,5,17,20) 49.9034 -DE/DX = 0.0 ! ! D31 D(6,5,17,22) -65.0421 -DE/DX = 0.0 ! ! D32 D(10,5,17,16) -64.9044 -DE/DX = 0.0 ! ! D33 D(10,5,17,20) 166.5956 -DE/DX = 0.0 ! ! D34 D(10,5,17,22) 51.65 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) 32.6258 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 157.579 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -87.9908 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -172.5679 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -47.6147 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 66.8155 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) -70.0192 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 54.934 -DE/DX = 0.0 ! ! D43 D(16,7,9,12) 169.3641 -DE/DX = 0.0 ! ! D44 D(1,7,16,17) -56.5246 -DE/DX = 0.0 ! ! D45 D(1,7,16,19) 71.9746 -DE/DX = 0.0 ! ! D46 D(1,7,16,23) -173.08 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -178.4079 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) -49.9088 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) 65.0367 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 64.8989 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -166.6019 -DE/DX = 0.0 ! ! D52 D(9,7,16,23) -51.6565 -DE/DX = 0.0 ! ! D53 D(7,9,10,5) -0.016 -DE/DX = 0.0 ! ! D54 D(7,9,10,13) -119.7203 -DE/DX = 0.0 ! ! D55 D(7,9,10,14) 123.7394 -DE/DX = 0.0 ! ! D56 D(11,9,10,5) -123.7771 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 116.5186 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -0.0217 -DE/DX = 0.0 ! ! D59 D(12,9,10,5) 119.6828 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) -0.0215 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -116.5619 -DE/DX = 0.0 ! ! D62 D(7,9,11,18) -101.4769 -DE/DX = 0.0 ! ! D63 D(10,9,11,18) 24.092 -DE/DX = 0.0 ! ! D64 D(12,9,11,18) 142.8036 -DE/DX = 0.0 ! ! D65 D(5,10,14,18) 101.5007 -DE/DX = 0.0 ! ! D66 D(9,10,14,18) -24.0642 -DE/DX = 0.0 ! ! D67 D(13,10,14,18) -142.7768 -DE/DX = 0.0 ! ! D68 D(9,11,18,14) -26.0384 -DE/DX = 0.0 ! ! D69 D(9,11,18,15) 72.6273 -DE/DX = 0.0 ! ! D70 D(10,14,18,11) 26.0267 -DE/DX = 0.0 ! ! D71 D(10,14,18,15) -72.6548 -DE/DX = 0.0 ! ! D72 D(21,15,18,11) 148.6547 -DE/DX = 0.0 ! ! D73 D(21,15,18,14) -148.6542 -DE/DX = 0.0 ! ! D74 D(22,15,18,11) -90.3251 -DE/DX = 0.0 ! ! D75 D(22,15,18,14) -27.634 -DE/DX = 0.0 ! ! D76 D(23,15,18,11) 27.6342 -DE/DX = 0.0 ! ! D77 D(23,15,18,14) 90.3254 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4226 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.393 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0731 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.423 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3925 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0728 -DE/DX = 0.0 ! ! D84 D(7,16,17,5) 0.0012 -DE/DX = 0.0 ! ! D85 D(7,16,17,20) 101.1738 -DE/DX = 0.0 ! ! D86 D(7,16,17,22) -115.148 -DE/DX = 0.0 ! ! D87 D(19,16,17,5) -101.1755 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0029 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6753 -DE/DX = 0.0 ! ! D90 D(23,16,17,5) 115.1487 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6787 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0005 -DE/DX = 0.0 ! ! D93 D(7,16,23,15) 109.4369 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6664 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4542 -DE/DX = 0.0 ! ! D96 D(5,17,22,15) -109.4344 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6671 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118481 -0.703167 -0.657506 2 1 0 2.684107 -1.243175 -1.414378 3 6 0 2.118311 0.704587 -0.656695 4 1 0 2.683833 1.245604 -1.412923 5 6 0 1.175928 1.364690 0.117163 6 1 0 1.073531 2.444900 0.023699 7 6 0 1.176268 -1.364366 0.115613 8 1 0 1.074129 -2.444497 0.020965 9 6 0 0.729547 -0.779724 1.440086 10 6 0 0.729140 0.778454 1.440906 11 1 0 -0.253240 -1.184563 1.705532 12 1 0 1.419187 -1.142766 2.214780 13 1 0 1.418296 1.141052 2.216236 14 1 0 -0.253948 1.182519 1.706403 15 6 0 -2.431429 -0.000710 0.335025 16 6 0 -0.739707 -0.694229 -0.998629 17 6 0 -0.739995 0.694992 -0.997879 18 1 0 -2.263757 -0.001261 1.420824 19 1 0 -0.459691 -1.343720 -1.811195 20 1 0 -0.460214 1.345507 -1.809707 21 1 0 -3.508208 -0.000822 0.120215 22 8 0 -1.823413 1.147659 -0.248572 23 8 0 -1.822925 -1.148180 -0.249807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165175 0.000000 4 H 2.165176 2.488779 1.088299 0.000000 5 C 2.400948 3.379523 1.386606 2.151539 0.000000 6 H 3.386191 4.273630 2.140839 2.468859 1.089071 7 C 1.386601 2.151542 2.400931 3.379514 2.729056 8 H 2.140847 2.468889 3.386188 4.273643 3.811761 9 C 2.516921 3.490423 2.920332 4.007598 2.558885 10 C 2.920411 4.007683 2.516979 3.490471 1.515120 11 H 3.382418 4.285473 3.843600 4.925126 3.326278 12 H 2.988694 3.844593 3.485235 4.523701 3.278187 13 H 3.485657 4.524177 2.989023 3.844907 2.124821 14 H 3.843475 4.924980 3.382346 4.285409 2.145557 15 C 4.709591 5.547327 4.709680 5.547479 3.863263 16 C 2.878486 3.492376 3.200293 3.956668 3.025524 17 C 3.200247 3.956568 2.878613 3.492568 2.315723 18 H 4.900627 5.836273 4.900697 5.836390 3.923875 19 H 2.896252 3.170337 3.489201 4.092061 3.705306 20 H 3.489169 4.091981 2.896378 3.170560 2.527876 21 H 5.723440 6.499475 5.723540 6.499651 4.879115 22 O 4.373935 5.233825 3.987488 4.656240 3.029341 23 O 3.987347 4.656027 4.373974 5.233919 3.929669 6 7 8 9 10 6 H 0.000000 7 C 3.811760 0.000000 8 H 4.889398 1.089070 0.000000 9 C 3.538739 1.515123 2.214523 0.000000 10 C 2.214525 2.558906 3.538737 1.558178 0.000000 11 H 4.214485 2.145616 2.487389 1.095549 2.211003 12 H 4.218016 2.124764 2.574178 1.098888 2.183147 13 H 2.574121 3.278463 4.218273 2.183155 1.098886 14 H 2.487428 3.326072 4.214230 2.211014 1.095546 15 C 4.285169 3.863053 4.284818 3.437993 3.437916 16 C 3.766579 2.315508 2.719009 2.848394 3.205875 17 C 2.719316 3.025373 3.766361 3.205934 2.848332 18 H 4.367283 3.923698 4.366977 3.092935 3.092862 19 H 4.480094 2.527722 2.630803 3.507593 4.061170 20 H 2.631049 3.705178 4.479922 4.061194 3.507506 21 H 5.194536 4.878892 5.194151 4.506364 4.506286 22 O 3.185788 3.929502 4.622984 3.617178 3.083208 23 O 4.623255 3.029097 3.185385 3.083280 3.617107 11 12 13 14 15 11 H 0.000000 12 H 1.748740 0.000000 13 H 2.909182 2.283819 0.000000 14 H 2.367082 2.909430 1.748728 0.000000 15 C 2.832721 4.434525 4.434293 2.832336 0.000000 16 C 2.790979 3.897179 4.284926 3.327964 2.263079 17 C 3.328376 4.284927 3.897143 2.790531 2.263092 18 H 2.350201 3.936684 3.936379 2.349941 1.098669 19 H 3.526375 4.447363 5.091280 4.335632 3.209001 20 H 4.336012 5.091184 4.447339 3.525924 3.209029 21 H 3.809106 5.474528 5.474269 3.808739 1.097996 22 O 3.423920 4.672109 4.072345 2.507261 1.424437 23 O 2.507706 4.072531 4.671987 3.423536 1.424427 16 17 18 19 20 16 C 0.000000 17 C 1.389221 0.000000 18 H 2.942225 2.942235 0.000000 19 H 1.077270 2.212780 3.937359 0.000000 20 H 2.212801 1.077271 3.937371 2.689227 0.000000 21 H 3.065489 3.065501 1.800067 3.850607 3.850645 22 O 2.264852 1.392897 2.073839 3.241681 2.081970 23 O 1.392899 2.264869 2.073828 2.081965 3.241720 21 22 23 21 H 0.000000 22 O 2.072088 0.000000 23 O 2.072082 2.295839 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109574 -0.704030 -0.726603 2 1 0 2.649186 -1.244655 -1.501806 3 6 0 2.109705 0.703725 -0.726717 4 1 0 2.649445 1.244124 -1.501987 5 6 0 1.194149 1.364537 0.078119 6 1 0 1.088861 2.444708 -0.012543 7 6 0 1.193907 -1.364519 0.078362 8 1 0 1.088417 -2.444690 -0.012065 9 6 0 0.792328 -0.778914 1.416793 10 6 0 0.792252 0.779263 1.416596 11 1 0 -0.181002 -1.183367 1.715577 12 1 0 1.507691 -1.141599 2.167971 13 1 0 1.507293 1.142220 2.167947 14 1 0 -0.181221 1.183715 1.714907 15 6 0 -2.404046 0.000061 0.418704 16 6 0 -0.758510 -0.694697 -0.970917 17 6 0 -0.758502 0.694525 -0.971076 18 1 0 -2.199766 0.000183 1.498215 19 1 0 -0.506249 -1.344779 -1.792055 20 1 0 -0.506199 1.344448 -1.792328 21 1 0 -3.487471 0.000041 0.240417 22 8 0 -1.815883 1.147916 -0.185872 23 8 0 -1.815883 -1.147923 -0.185605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127520 0.9486928 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 7 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 8 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 17 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 18 3 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 19 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 20 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 21 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 22 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 23 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 24 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 25 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 26 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 27 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 28 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 29 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 30 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 31 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 32 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 33 4 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 34 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 35 5 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 36 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 37 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 38 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 39 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 40 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 41 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 42 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 43 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 44 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 45 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 46 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 47 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 48 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 49 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 50 6 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 51 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 52 7 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 53 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 54 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 55 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 56 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 57 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 58 3PX 0.00006 0.00012 0.00019 -0.00090 0.00075 59 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 60 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 61 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 62 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 63 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 64 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 65 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 66 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 67 8 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 68 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 69 9 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 70 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 71 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 72 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 73 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 74 3S 0.00046 0.00018 0.00051 -0.00023 -0.00029 75 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 76 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 77 3PZ -0.00039 0.00024 -0.00041 -0.00027 0.00056 78 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 82 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 83 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 85 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 86 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 87 2PY -0.00001 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107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 109 2PX 0.00006 0.00015 0.00077 0.00008 0.00000 110 2PY 0.00039 -0.00015 0.00000 0.00000 -0.00008 111 2PZ -0.00007 -0.00019 -0.00067 -0.00010 0.00000 112 3S -0.00101 -0.00267 -0.01350 0.00274 0.00001 113 3PX -0.00015 -0.00040 -0.00060 0.00136 0.00000 114 3PY -0.00106 0.00040 0.00000 0.00000 -0.00025 115 3PZ 0.00021 0.00054 -0.00001 -0.00099 0.00000 116 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 117 4YY 0.00014 0.00036 -0.00875 0.00003 0.00000 118 4ZZ 0.00004 0.00010 -0.00878 0.00002 0.00000 119 4XY 0.00012 -0.00005 0.00000 0.00000 0.00002 120 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 121 4YZ -0.00016 0.00006 0.00000 0.00000 -0.00003 122 16 C 1S -0.00001 0.00001 -0.00012 0.70404 -0.70036 123 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 124 2PX 0.00015 -0.00022 -0.00006 -0.00041 0.00036 125 2PY 0.00004 -0.00015 -0.00014 -0.00024 -0.00010 126 2PZ -0.00011 0.00017 0.00002 0.00061 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-0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27010 92 3PZ 0.28727 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 H 1S 0.53199 100 2S 0.32148 101 12 H 1S 0.52953 102 2S 0.32409 103 13 H 1S 0.52953 104 2S 0.32410 105 14 H 1S 0.53199 106 2S 0.32146 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.73003 110 2PY 0.53059 111 2PZ 0.72491 112 3S 0.45533 113 3PX 0.24766 114 3PY 0.09849 115 3PZ 0.23699 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01768 120 4XZ 0.00681 121 4YZ 0.01937 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59316 125 2PY 0.75710 126 2PZ 0.65429 127 3S 0.49499 128 3PX 0.25385 129 3PY 0.17400 130 3PZ 0.26763 131 4XX -0.00742 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70394 139 2PX 0.59317 140 2PY 0.75708 141 2PZ 0.65431 142 3S 0.49498 143 3PX 0.25386 144 3PY 0.17399 145 3PZ 0.26763 146 4XX -0.00743 147 4YY 0.00526 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54161 153 2S 0.31784 154 19 H 1S 0.52971 155 2S 0.30213 156 20 H 1S 0.52970 157 2S 0.30213 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96358 164 2PZ 1.01234 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55961 168 3PZ 0.56877 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96356 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55959 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.367132 0.509928 -0.051752 -0.043943 0.007379 2 H 0.367132 0.624218 -0.051750 -0.007408 0.006077 -0.000145 3 C 0.509928 -0.051750 4.906196 0.367130 0.553435 -0.042415 4 H -0.051752 -0.007408 0.367130 0.624219 -0.052126 -0.007995 5 C -0.043943 0.006077 0.553435 -0.052126 4.999247 0.361913 6 H 0.007379 -0.000145 -0.042415 -0.007995 0.361913 0.613634 7 C 0.553401 -0.052128 -0.043944 0.006077 -0.022711 0.000137 8 H -0.042416 -0.007994 0.007379 -0.000145 0.000137 -0.000004 9 C -0.023518 0.005698 -0.031229 -0.000156 -0.033027 0.005215 10 C -0.031232 -0.000156 -0.023519 0.005698 0.374478 -0.051200 11 H 0.003494 -0.000199 0.001073 0.000017 0.001390 -0.000156 12 H -0.005866 -0.000050 0.001689 -0.000001 0.002383 -0.000112 13 H 0.001687 -0.000001 -0.005860 -0.000050 -0.039429 -0.000657 14 H 0.001074 0.000017 0.003492 -0.000199 -0.033822 -0.000664 15 C -0.000126 0.000000 -0.000126 0.000000 0.000260 -0.000038 16 C -0.016904 0.000631 -0.022830 -0.000074 -0.006325 0.001099 17 C -0.022839 -0.000074 -0.016884 0.000631 0.109650 -0.008899 18 H -0.000062 0.000000 -0.000062 0.000000 0.000715 0.000009 19 H -0.004215 0.000298 0.002106 0.000020 0.001041 -0.000034 20 H 0.002107 0.000020 -0.004214 0.000298 -0.018621 -0.000379 21 H 0.000006 0.000000 0.000006 0.000000 -0.000074 0.000000 22 O 0.000474 0.000001 0.000580 -0.000014 -0.010793 0.000523 23 O 0.000580 -0.000014 0.000474 0.000001 -0.000388 -0.000011 7 8 9 10 11 12 1 C 0.553401 -0.042416 -0.023518 -0.031232 0.003494 -0.005866 2 H -0.052128 -0.007994 0.005698 -0.000156 -0.000199 -0.000050 3 C -0.043944 0.007379 -0.031229 -0.023519 0.001073 0.001689 4 H 0.006077 -0.000145 -0.000156 0.005698 0.000017 -0.000001 5 C -0.022711 0.000137 -0.033027 0.374478 0.001390 0.002383 6 H 0.000137 -0.000004 0.005215 -0.051200 -0.000156 -0.000112 7 C 4.999290 0.361915 0.374473 -0.033020 -0.033811 -0.039439 8 H 0.361915 0.613631 -0.051199 0.005215 -0.000667 -0.000655 9 C 0.374473 -0.051199 5.060580 0.333679 0.352752 0.375820 10 C -0.033020 0.005215 0.333679 5.060601 -0.027677 -0.034060 11 H -0.033811 -0.000667 0.352752 -0.027677 0.605942 -0.042566 12 H -0.039439 -0.000655 0.375820 -0.034060 -0.042566 0.602092 13 H 0.002385 -0.000112 -0.034061 0.375818 0.004404 -0.012447 14 H 0.001387 -0.000156 -0.027675 0.352741 -0.012412 0.004406 15 C 0.000260 -0.000038 -0.000449 -0.000449 -0.000291 -0.000014 16 C 0.109667 -0.008905 -0.004126 -0.014419 -0.010500 0.002065 17 C -0.006325 0.001100 -0.014423 -0.004115 0.000554 0.000341 18 H 0.000715 0.000009 0.000521 0.000523 -0.001802 0.000088 19 H -0.018631 -0.000381 0.000462 0.000286 0.000522 -0.000059 20 H 0.001041 -0.000034 0.000286 0.000460 -0.000050 0.000003 21 H -0.000074 0.000000 0.000066 0.000065 0.000259 -0.000002 22 O -0.000389 -0.000011 0.000321 -0.004502 0.000123 -0.000028 23 O -0.010800 0.000524 -0.004492 0.000320 0.013071 0.000029 13 14 15 16 17 18 1 C 0.001687 0.001074 -0.000126 -0.016904 -0.022839 -0.000062 2 H -0.000001 0.000017 0.000000 0.000631 -0.000074 0.000000 3 C -0.005860 0.003492 -0.000126 -0.022830 -0.016884 -0.000062 4 H -0.000050 -0.000199 0.000000 -0.000074 0.000631 0.000000 5 C -0.039429 -0.033822 0.000260 -0.006325 0.109650 0.000715 6 H -0.000657 -0.000664 -0.000038 0.001099 -0.008899 0.000009 7 C 0.002385 0.001387 0.000260 0.109667 -0.006325 0.000715 8 H -0.000112 -0.000156 -0.000038 -0.008905 0.001100 0.000009 9 C -0.034061 -0.027675 -0.000449 -0.004126 -0.014423 0.000521 10 C 0.375818 0.352741 -0.000449 -0.014419 -0.004115 0.000523 11 H 0.004404 -0.012412 -0.000291 -0.010500 0.000554 -0.001802 12 H -0.012447 0.004406 -0.000014 0.002065 0.000341 0.000088 13 H 0.602096 -0.042571 -0.000014 0.000341 0.002064 0.000088 14 H -0.042571 0.605955 -0.000292 0.000553 -0.010515 -0.001806 15 C -0.000014 -0.000292 4.669071 -0.058176 -0.058174 0.360618 16 C 0.000341 0.000553 -0.058176 4.923714 0.490221 0.004888 17 C 0.002064 -0.010515 -0.058174 0.490221 4.923717 0.004888 18 H 0.000088 -0.001806 0.360618 0.004888 0.004888 0.665554 19 H 0.000003 -0.000050 0.005649 0.381034 -0.042178 -0.000394 20 H -0.000059 0.000523 0.005649 -0.042177 0.381031 -0.000394 21 H -0.000002 0.000259 0.366229 0.003982 0.003983 -0.072752 22 O 0.000029 0.013086 0.255653 -0.039178 0.230651 -0.050948 23 O -0.000028 0.000124 0.255656 0.230647 -0.039177 -0.050949 19 20 21 22 23 1 C -0.004215 0.002107 0.000006 0.000474 0.000580 2 H 0.000298 0.000020 0.000000 0.000001 -0.000014 3 C 0.002106 -0.004214 0.000006 0.000580 0.000474 4 H 0.000020 0.000298 0.000000 -0.000014 0.000001 5 C 0.001041 -0.018621 -0.000074 -0.010793 -0.000388 6 H -0.000034 -0.000379 0.000000 0.000523 -0.000011 7 C -0.018631 0.001041 -0.000074 -0.000389 -0.010800 8 H -0.000381 -0.000034 0.000000 -0.000011 0.000524 9 C 0.000462 0.000286 0.000066 0.000321 -0.004492 10 C 0.000286 0.000460 0.000065 -0.004502 0.000320 11 H 0.000522 -0.000050 0.000259 0.000123 0.013071 12 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 13 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 14 H -0.000050 0.000523 0.000259 0.013086 0.000124 15 C 0.005649 0.005649 0.366229 0.255653 0.255656 16 C 0.381034 -0.042177 0.003982 -0.039178 0.230647 17 C -0.042178 0.381031 0.003983 0.230651 -0.039177 18 H -0.000394 -0.000394 -0.072752 -0.050948 -0.050949 19 H 0.540699 -0.000192 0.000081 0.002500 -0.036732 20 H -0.000192 0.540690 0.000081 -0.036732 0.002500 21 H 0.000081 0.000081 0.618286 -0.035468 -0.035469 22 O 0.002500 -0.036732 -0.035468 8.190558 -0.042487 23 O -0.036732 0.002500 -0.035469 -0.042487 8.190573 Mulliken charges: 1 1 C -0.110652 2 H 0.115826 3 C -0.110655 4 H 0.115828 5 C -0.149465 6 H 0.122802 7 C -0.149478 8 H 0.122809 9 C -0.285516 10 C -0.285535 11 H 0.146531 12 H 0.146382 13 H 0.146374 14 H 0.146546 15 C 0.199142 16 C 0.074772 17 C 0.074773 18 H 0.140551 19 H 0.168165 20 H 0.168164 21 H 0.150538 22 O -0.473950 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 3 C 0.005173 5 C -0.026663 7 C -0.026670 9 C 0.007397 10 C 0.007385 15 C 0.490231 16 C 0.242937 17 C 0.242937 22 O -0.473950 23 O -0.473953 Electronic spatial extent (au): = 1462.8656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3304 YYYY= -454.0201 ZZZZ= -400.8119 XXXY= -0.0009 XXXZ= -25.2475 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4231 ZZZY= -0.0020 XXYY= -270.3031 XXZZ= -230.4580 YYZZ= -137.0172 XXYZ= 0.0021 YYXZ= -2.4754 ZZXY= 0.0009 N-N= 6.505348276284D+02 E-N=-2.466038157295D+03 KE= 4.958567402748D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756534 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178824 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143046 28 O -0.441043 1.573744 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719107 32 O -0.384147 1.292316 33 O -0.373292 1.575202 34 O -0.355257 2.366480 35 O -0.348820 1.413679 36 O -0.328580 1.796961 37 O -0.319425 1.470151 38 O -0.317080 1.391307 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798740 42 V -0.006986 1.479529 43 V 0.010188 1.673713 44 V 0.083787 0.940084 45 V 0.112325 0.984516 46 V 0.119134 1.770368 47 V 0.122466 1.842658 48 V 0.123157 0.999987 49 V 0.135170 1.073434 50 V 0.144243 1.535422 51 V 0.145258 1.041201 52 V 0.163943 1.653373 53 V 0.171442 1.388380 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353388 57 V 0.203001 1.219662 58 V 0.228888 1.314350 59 V 0.236117 1.143584 60 V 0.242722 1.412686 61 V 0.249114 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479593 64 V 0.326617 1.752312 65 V 0.370133 2.525631 66 V 0.432158 1.929583 67 V 0.473980 1.814294 68 V 0.477971 1.842659 69 V 0.491401 1.616045 70 V 0.508307 2.036390 71 V 0.523167 2.095518 72 V 0.546532 2.522548 73 V 0.547871 1.755756 74 V 0.548668 2.108098 75 V 0.568907 2.371583 76 V 0.579344 2.171922 77 V 0.607434 2.323821 78 V 0.613354 1.950982 79 V 0.618225 1.942444 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532044 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579567 87 V 0.775363 2.174654 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532986 91 V 0.828473 2.500811 92 V 0.842111 2.285813 93 V 0.854432 2.766061 94 V 0.864505 2.706409 95 V 0.880606 2.597068 96 V 0.884448 2.489277 97 V 0.885197 2.710954 98 V 0.887089 2.868303 99 V 0.898056 2.577239 100 V 0.913856 2.700553 101 V 0.937165 2.656039 102 V 0.940304 2.589414 103 V 0.951236 2.714936 104 V 1.007936 2.256276 105 V 1.014390 2.336378 106 V 1.022948 2.836205 107 V 1.027251 2.464857 108 V 1.092089 3.076118 109 V 1.099205 2.654192 110 V 1.114140 2.823578 111 V 1.149206 2.616014 112 V 1.151875 2.999892 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394756 116 V 1.264387 2.522643 117 V 1.367263 2.620159 118 V 1.370461 2.851771 119 V 1.398334 2.557559 120 V 1.427037 2.655110 121 V 1.432163 2.569741 122 V 1.438600 2.643864 123 V 1.475739 2.604535 124 V 1.492041 2.727374 125 V 1.526425 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867850 129 V 1.720443 2.847293 130 V 1.723417 2.956498 131 V 1.758449 2.890034 132 V 1.770892 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223054 136 V 1.885342 3.369063 137 V 1.908422 3.243954 138 V 1.935620 3.247706 139 V 1.958247 3.419425 140 V 1.976522 3.549611 141 V 1.978381 3.699290 142 V 1.981014 3.551782 143 V 2.000535 3.502409 144 V 2.019366 3.666496 145 V 2.041609 3.521291 146 V 2.088900 3.490912 147 V 2.120238 3.689762 148 V 2.140827 3.517960 149 V 2.160188 3.640533 150 V 2.230130 3.506001 151 V 2.254877 3.549653 152 V 2.262026 3.557636 153 V 2.279915 3.600191 154 V 2.291931 3.680238 155 V 2.309615 3.817479 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448087 3.771402 161 V 2.451442 3.854186 162 V 2.484078 3.927508 163 V 2.522245 3.909225 164 V 2.545379 4.007370 165 V 2.598900 4.362535 166 V 2.627405 4.427866 167 V 2.645181 4.262202 168 V 2.675687 4.223224 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765916 4.303026 173 V 2.803899 4.577678 174 V 2.866864 4.485886 175 V 2.879953 4.651925 176 V 2.944564 4.768118 177 V 3.105760 4.916552 178 V 3.131189 4.838727 179 V 4.006222 10.862463 180 V 4.105777 10.794558 181 V 4.127667 10.147716 182 V 4.252022 10.394599 183 V 4.268090 10.250247 184 V 4.362069 10.479364 185 V 4.370178 10.258845 186 V 4.448584 10.340602 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552621 Total kinetic energy from orbitals= 4.958567402748D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|KSG115|13-D ec-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.11 84808242,-0.7031673292,-0.6575060771|H,2.6841065346,-1.2431750726,-1.4 143776324|C,2.1183111105,0.7045870138,-0.6566951856|H,2.6838329585,1.2 456038178,-1.4129226159|C,1.175928042,1.3646895799,0.1171628434|H,1.07 3531194,2.4448999276,0.0236993893|C,1.176268145,-1.3643661682,0.115612 6909|H,1.0741286042,-2.4444969471,0.0209653569|C,0.7295470611,-0.77972 37566,1.4400861694|C,0.7291402882,0.7784536383,1.4409058583|H,-0.25323 97979,-1.1845630639,1.7055323983|H,1.4191867908,-1.1427663557,2.214780 3735|H,1.4182957419,1.141052462,2.2162364188|H,-0.2539482612,1.1825189 329,1.7064027514|C,-2.4314290757,-0.0007095554,0.3350251921|C,-0.73970 71638,-0.6942291712,-0.9986288544|C,-0.7399945964,0.6949916567,-0.9978 790078|H,-2.2637574752,-0.0012613262,1.4208243617|H,-0.4596912095,-1.3 437196318,-1.8111947675|H,-0.4602137996,1.3455071201,-1.8097072937|H,- 3.5082079822,-0.0008215704,0.120215262|O,-1.8234125481,1.1476593167,-0 .2485721095|O,-1.8229253854,-1.1481795174,-0.249806522||Version=EM64W- G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.650e-009|RMSF=2.238e-006|Di pole=-0.1110852,0.0000185,-0.102297|Quadrupole=-1.0474004,-1.3270059,2 .3744063,0.0014243,-2.0477716,-0.0023794|PG=C01 [X(C9H12O2)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 20 minutes 18.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 13:23:01 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1184808242,-0.7031673292,-0.6575060771 H,0,2.6841065346,-1.2431750726,-1.4143776324 C,0,2.1183111105,0.7045870138,-0.6566951856 H,0,2.6838329585,1.2456038178,-1.4129226159 C,0,1.175928042,1.3646895799,0.1171628434 H,0,1.073531194,2.4448999276,0.0236993893 C,0,1.176268145,-1.3643661682,0.1156126909 H,0,1.0741286042,-2.4444969471,0.0209653569 C,0,0.7295470611,-0.7797237566,1.4400861694 C,0,0.7291402882,0.7784536383,1.4409058583 H,0,-0.2532397979,-1.1845630639,1.7055323983 H,0,1.4191867908,-1.1427663557,2.2147803735 H,0,1.4182957419,1.141052462,2.2162364188 H,0,-0.2539482612,1.1825189329,1.7064027514 C,0,-2.4314290757,-0.0007095554,0.3350251921 C,0,-0.7397071638,-0.6942291712,-0.9986288544 C,0,-0.7399945964,0.6949916567,-0.9978790078 H,0,-2.2637574752,-0.0012613262,1.4208243617 H,0,-0.4596912095,-1.3437196318,-1.8111947675 H,0,-0.4602137996,1.3455071201,-1.8097072937 H,0,-3.5082079822,-0.0008215704,0.120215262 O,0,-1.8234125481,1.1476593167,-0.2485721095 O,0,-1.8229253854,-1.1481795174,-0.249806522 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(5,17) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5582 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.3502 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.3499 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7791 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2863 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.4535 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7792 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.4544 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.2855 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.2216 calculate D2E/DX2 analytically ! ! A8 A(3,5,10) 120.2529 calculate D2E/DX2 analytically ! ! A9 A(3,5,17) 98.9687 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 115.5329 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 99.6559 calculate D2E/DX2 analytically ! ! A12 A(10,5,17) 93.7164 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 119.2228 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 120.2485 calculate D2E/DX2 analytically ! ! A15 A(1,7,16) 98.9722 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5325 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 99.6491 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 93.7276 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.7312 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.4941 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 107.6832 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.6644 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2788 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 105.6695 calculate D2E/DX2 analytically ! ! A25 A(5,10,9) 112.7299 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 107.6879 calculate D2E/DX2 analytically ! ! A27 A(5,10,14) 109.4899 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.2795 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 111.6655 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 105.6688 calculate D2E/DX2 analytically ! ! A31 A(9,11,18) 123.5049 calculate D2E/DX2 analytically ! ! A32 A(10,14,18) 123.5195 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0604 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.887 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8869 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7872 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7874 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3904 calculate D2E/DX2 analytically ! ! A39 A(7,16,17) 106.8175 calculate D2E/DX2 analytically ! ! A40 A(7,16,19) 88.4756 calculate D2E/DX2 analytically ! ! A41 A(7,16,23) 106.8861 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1113 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.993 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2774 calculate D2E/DX2 analytically ! ! A45 A(5,17,16) 106.8151 calculate D2E/DX2 analytically ! ! A46 A(5,17,20) 88.4733 calculate D2E/DX2 analytically ! ! A47 A(5,17,22) 106.889 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1134 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9919 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2779 calculate D2E/DX2 analytically ! ! A51 A(11,18,14) 60.4795 calculate D2E/DX2 analytically ! ! A52 A(11,18,15) 104.509 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 104.4996 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8825 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8821 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0021 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 166.1601 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -166.1633 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 5.5894 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 159.4776 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,16) -100.8355 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 171.6781 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) -34.4337 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,16) 65.2532 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -171.6755 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,10) 34.4274 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,17) -65.2451 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -5.5857 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,10) -159.4827 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,17) 100.8448 calculate D2E/DX2 analytically ! ! D17 D(3,5,10,9) -32.6008 calculate D2E/DX2 analytically ! ! D18 D(3,5,10,13) 88.0191 calculate D2E/DX2 analytically ! ! D19 D(3,5,10,14) -157.5512 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,9) 172.5849 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,13) -66.7952 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,14) 47.6344 calculate D2E/DX2 analytically ! ! D23 D(17,5,10,9) 70.0342 calculate D2E/DX2 analytically ! ! D24 D(17,5,10,13) -169.3459 calculate D2E/DX2 analytically ! ! D25 D(17,5,10,14) -54.9163 calculate D2E/DX2 analytically ! ! D26 D(3,5,17,16) 56.5205 calculate D2E/DX2 analytically ! ! D27 D(3,5,17,20) -71.9796 calculate D2E/DX2 analytically ! ! D28 D(3,5,17,22) 173.0749 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,16) 178.4035 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,20) 49.9034 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,22) -65.0421 calculate D2E/DX2 analytically ! ! D32 D(10,5,17,16) -64.9044 calculate D2E/DX2 analytically ! ! D33 D(10,5,17,20) 166.5956 calculate D2E/DX2 analytically ! ! D34 D(10,5,17,22) 51.65 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,10) 32.6258 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,11) 157.579 calculate D2E/DX2 analytically ! ! D37 D(1,7,9,12) -87.9908 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -172.5679 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -47.6147 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 66.8155 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) -70.0192 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 54.934 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,12) 169.3641 calculate D2E/DX2 analytically ! ! D44 D(1,7,16,17) -56.5246 calculate D2E/DX2 analytically ! ! D45 D(1,7,16,19) 71.9746 calculate D2E/DX2 analytically ! ! D46 D(1,7,16,23) -173.08 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -178.4079 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) -49.9088 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) 65.0367 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,17) 64.8989 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,19) -166.6019 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,23) -51.6565 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,5) -0.016 calculate D2E/DX2 analytically ! ! D54 D(7,9,10,13) -119.7203 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,14) 123.7394 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,5) -123.7771 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 116.5186 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -0.0217 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,5) 119.6828 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) -0.0215 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -116.5619 calculate D2E/DX2 analytically ! ! D62 D(7,9,11,18) -101.4769 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,18) 24.092 calculate D2E/DX2 analytically ! ! D64 D(12,9,11,18) 142.8036 calculate D2E/DX2 analytically ! ! D65 D(5,10,14,18) 101.5007 calculate D2E/DX2 analytically ! ! D66 D(9,10,14,18) -24.0642 calculate D2E/DX2 analytically ! ! D67 D(13,10,14,18) -142.7768 calculate D2E/DX2 analytically ! ! D68 D(9,11,18,14) -26.0384 calculate D2E/DX2 analytically ! ! D69 D(9,11,18,15) 72.6273 calculate D2E/DX2 analytically ! ! D70 D(10,14,18,11) 26.0267 calculate D2E/DX2 analytically ! ! D71 D(10,14,18,15) -72.6548 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,11) 148.6547 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.6542 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,11) -90.3251 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) -27.634 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,11) 27.6342 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) 90.3254 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.4226 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.393 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.0731 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.423 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3925 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0728 calculate D2E/DX2 analytically ! ! D84 D(7,16,17,5) 0.0012 calculate D2E/DX2 analytically ! ! D85 D(7,16,17,20) 101.1738 calculate D2E/DX2 analytically ! ! D86 D(7,16,17,22) -115.148 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,5) -101.1755 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0029 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6753 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,5) 115.1487 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6787 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0005 calculate D2E/DX2 analytically ! ! D93 D(7,16,23,15) 109.4369 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6664 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4542 calculate D2E/DX2 analytically ! ! D96 D(5,17,22,15) -109.4344 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6671 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.4577 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 2.118481 -0.703167 -0.657506 2 1 0 2.684107 -1.243175 -1.414378 3 6 0 2.118311 0.704587 -0.656695 4 1 0 2.683833 1.245604 -1.412923 5 6 0 1.175928 1.364690 0.117163 6 1 0 1.073531 2.444900 0.023699 7 6 0 1.176268 -1.364366 0.115613 8 1 0 1.074129 -2.444497 0.020965 9 6 0 0.729547 -0.779724 1.440086 10 6 0 0.729140 0.778454 1.440906 11 1 0 -0.253240 -1.184563 1.705532 12 1 0 1.419187 -1.142766 2.214780 13 1 0 1.418296 1.141052 2.216236 14 1 0 -0.253948 1.182519 1.706403 15 6 0 -2.431429 -0.000710 0.335025 16 6 0 -0.739707 -0.694229 -0.998629 17 6 0 -0.739995 0.694992 -0.997879 18 1 0 -2.263757 -0.001261 1.420824 19 1 0 -0.459691 -1.343720 -1.811195 20 1 0 -0.460214 1.345507 -1.809707 21 1 0 -3.508208 -0.000822 0.120215 22 8 0 -1.823413 1.147659 -0.248572 23 8 0 -1.822925 -1.148180 -0.249807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165175 0.000000 4 H 2.165176 2.488779 1.088299 0.000000 5 C 2.400948 3.379523 1.386606 2.151539 0.000000 6 H 3.386191 4.273630 2.140839 2.468859 1.089071 7 C 1.386601 2.151542 2.400931 3.379514 2.729056 8 H 2.140847 2.468889 3.386188 4.273643 3.811761 9 C 2.516921 3.490423 2.920332 4.007598 2.558885 10 C 2.920411 4.007683 2.516979 3.490471 1.515120 11 H 3.382418 4.285473 3.843600 4.925126 3.326278 12 H 2.988694 3.844593 3.485235 4.523701 3.278187 13 H 3.485657 4.524177 2.989023 3.844907 2.124821 14 H 3.843475 4.924980 3.382346 4.285409 2.145557 15 C 4.709591 5.547327 4.709680 5.547479 3.863263 16 C 2.878486 3.492376 3.200293 3.956668 3.025524 17 C 3.200247 3.956568 2.878613 3.492568 2.315723 18 H 4.900627 5.836273 4.900697 5.836390 3.923875 19 H 2.896252 3.170337 3.489201 4.092061 3.705306 20 H 3.489169 4.091981 2.896378 3.170560 2.527876 21 H 5.723440 6.499475 5.723540 6.499651 4.879115 22 O 4.373935 5.233825 3.987488 4.656240 3.029341 23 O 3.987347 4.656027 4.373974 5.233919 3.929669 6 7 8 9 10 6 H 0.000000 7 C 3.811760 0.000000 8 H 4.889398 1.089070 0.000000 9 C 3.538739 1.515123 2.214523 0.000000 10 C 2.214525 2.558906 3.538737 1.558178 0.000000 11 H 4.214485 2.145616 2.487389 1.095549 2.211003 12 H 4.218016 2.124764 2.574178 1.098888 2.183147 13 H 2.574121 3.278463 4.218273 2.183155 1.098886 14 H 2.487428 3.326072 4.214230 2.211014 1.095546 15 C 4.285169 3.863053 4.284818 3.437993 3.437916 16 C 3.766579 2.315508 2.719009 2.848394 3.205875 17 C 2.719316 3.025373 3.766361 3.205934 2.848332 18 H 4.367283 3.923698 4.366977 3.092935 3.092862 19 H 4.480094 2.527722 2.630803 3.507593 4.061170 20 H 2.631049 3.705178 4.479922 4.061194 3.507506 21 H 5.194536 4.878892 5.194151 4.506364 4.506286 22 O 3.185788 3.929502 4.622984 3.617178 3.083208 23 O 4.623255 3.029097 3.185385 3.083280 3.617107 11 12 13 14 15 11 H 0.000000 12 H 1.748740 0.000000 13 H 2.909182 2.283819 0.000000 14 H 2.367082 2.909430 1.748728 0.000000 15 C 2.832721 4.434525 4.434293 2.832336 0.000000 16 C 2.790979 3.897179 4.284926 3.327964 2.263079 17 C 3.328376 4.284927 3.897143 2.790531 2.263092 18 H 2.350201 3.936684 3.936379 2.349941 1.098669 19 H 3.526375 4.447363 5.091280 4.335632 3.209001 20 H 4.336012 5.091184 4.447339 3.525924 3.209029 21 H 3.809106 5.474528 5.474269 3.808739 1.097996 22 O 3.423920 4.672109 4.072345 2.507261 1.424437 23 O 2.507706 4.072531 4.671987 3.423536 1.424427 16 17 18 19 20 16 C 0.000000 17 C 1.389221 0.000000 18 H 2.942225 2.942235 0.000000 19 H 1.077270 2.212780 3.937359 0.000000 20 H 2.212801 1.077271 3.937371 2.689227 0.000000 21 H 3.065489 3.065501 1.800067 3.850607 3.850645 22 O 2.264852 1.392897 2.073839 3.241681 2.081970 23 O 1.392899 2.264869 2.073828 2.081965 3.241720 21 22 23 21 H 0.000000 22 O 2.072088 0.000000 23 O 2.072082 2.295839 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109574 -0.704030 -0.726603 2 1 0 2.649186 -1.244655 -1.501806 3 6 0 2.109705 0.703725 -0.726717 4 1 0 2.649445 1.244124 -1.501987 5 6 0 1.194149 1.364537 0.078119 6 1 0 1.088861 2.444708 -0.012543 7 6 0 1.193907 -1.364519 0.078362 8 1 0 1.088417 -2.444690 -0.012065 9 6 0 0.792328 -0.778914 1.416793 10 6 0 0.792252 0.779263 1.416596 11 1 0 -0.181002 -1.183367 1.715577 12 1 0 1.507691 -1.141599 2.167971 13 1 0 1.507293 1.142220 2.167947 14 1 0 -0.181221 1.183715 1.714907 15 6 0 -2.404046 0.000061 0.418704 16 6 0 -0.758510 -0.694697 -0.970917 17 6 0 -0.758502 0.694525 -0.971076 18 1 0 -2.199766 0.000183 1.498215 19 1 0 -0.506249 -1.344779 -1.792055 20 1 0 -0.506199 1.344448 -1.792328 21 1 0 -3.487471 0.000041 0.240417 22 8 0 -1.815883 1.147916 -0.185872 23 8 0 -1.815883 -1.147923 -0.185605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127520 0.9486928 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986517759834 -1.330423917644 -1.373080809165 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986517759834 -1.330423917644 -1.373080809165 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986517759834 -1.330423917644 -1.373080809165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986517759834 -1.330423917644 -1.373080809165 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 5.006236226280 -2.352056918455 -2.838001592804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 5.006236226280 -2.352056918455 -2.838001592804 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.986765468173 1.329846693400 -1.373296454371 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.986765468173 1.329846693400 -1.373296454371 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.986765468173 1.329846693400 -1.373296454371 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.986765468173 1.329846693400 -1.373296454371 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.006725498417 2.351054384053 -2.838344039584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.006725498417 2.351054384053 -2.838344039584 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.256614890090 2.578600994323 0.147623565310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.256614890090 2.578600994323 0.147623565310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.256614890090 2.578600994323 0.147623565310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.256614890090 2.578600994323 0.147623565310 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.057649167562 4.619828609409 -0.023703474865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 2.057649167562 4.619828609409 -0.023703474865 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.256157040517 -2.578567802178 0.148082136692 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 2.256157040517 -2.578567802178 0.148082136692 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 2.256157040517 -2.578567802178 0.148082136692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.256157040517 -2.578567802178 0.148082136692 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.056809128248 -4.619793869761 -0.022799482294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.056809128248 -4.619793869761 -0.022799482294 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.497283035874 -1.471934772369 2.677350305200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.497283035874 -1.471934772369 2.677350305200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.497283035874 -1.471934772369 2.677350305200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.497283035874 -1.471934772369 2.677350305200 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.497138768279 1.472594251225 2.676978573638 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.497138768279 1.472594251225 2.676978573638 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.497138768279 1.472594251225 2.676978573638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.497138768279 1.472594251225 2.676978573638 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.342044850541 -2.236240188835 3.241971506191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.342044850541 -2.236240188835 3.241971506191 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.849123925325 -2.157310398371 4.096871385543 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.849123925325 -2.157310398371 4.096871385543 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.848371885582 2.158482844011 4.096826276505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.848371885582 2.158482844011 4.096826276505 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.342458920259 2.236896823455 3.240704591016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.342458920259 2.236896823455 3.240704591016 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542989337431 0.000115273048 0.791236359305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542989337431 0.000115273048 0.791236359305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542989337431 0.000115273048 0.791236359305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542989337431 0.000115273048 0.791236359305 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433375862039 -1.312786176228 -1.834767049735 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.433375862039 -1.312786176228 -1.834767049735 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.433375862039 -1.312786176228 -1.834767049735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433375862039 -1.312786176228 -1.834767049735 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.433361181666 1.312461147960 -1.835067322915 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.433361181666 1.312461147960 -1.835067322915 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.433361181666 1.312461147960 -1.835067322915 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.433361181666 1.312461147960 -1.835067322915 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.156954615310 0.000345706737 2.831215856584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.156954615310 0.000345706737 2.831215856584 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.956671140213 -2.541263526035 -3.386492877640 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.956671140213 -2.541263526035 -3.386492877640 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.956576559467 2.540639390732 -3.387008431892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.956576559467 2.540639390732 -3.387008431892 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590366003460 0.000078410227 0.454322771531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.590366003460 0.000078410227 0.454322771531 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431521197079 2.169247705043 -0.351247147490 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431521197079 2.169247705043 -0.351247147490 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431521197079 2.169247705043 -0.351247147490 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431521197079 2.169247705043 -0.351247147490 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431522206915 -2.169259632092 -0.350742641516 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431522206915 -2.169259632092 -0.350742641516 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431522206915 -2.169259632092 -0.350742641516 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431522206915 -2.169259632092 -0.350742641516 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348276284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 9.63D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 7 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 8 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 17 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 18 3 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 19 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 20 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 21 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 22 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 23 3S -0.00117 -0.00010 0.00019 0.00041 -0.00110 24 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 25 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 26 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 27 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 28 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 29 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 30 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 31 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 32 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 33 4 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 34 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 35 5 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 36 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 37 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 38 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 39 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 40 3S 0.00115 0.00008 -0.00079 0.00147 0.00369 41 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 42 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 43 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 44 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 45 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 46 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 47 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 48 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 49 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 50 6 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 51 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 52 7 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 53 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 54 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 55 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 56 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 57 3S -0.00082 0.00081 -0.00079 0.00149 -0.00368 58 3PX 0.00006 0.00012 0.00019 -0.00090 0.00075 59 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 60 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 61 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 62 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 63 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 64 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 65 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 66 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 67 8 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 68 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 69 9 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 70 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 71 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 72 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 73 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 74 3S 0.00046 0.00018 0.00051 -0.00023 -0.00029 75 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 76 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 77 3PZ -0.00039 0.00024 -0.00041 -0.00027 0.00056 78 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 82 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 83 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 85 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 86 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 87 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 88 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 89 3S -0.00023 0.00044 0.00051 -0.00023 0.00029 90 3PX -0.00008 -0.00009 -0.00001 -0.00054 -0.00141 91 3PY 0.00020 0.00001 0.00001 -0.00019 -0.00084 92 3PZ 0.00045 -0.00008 -0.00041 -0.00027 -0.00057 93 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 94 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 95 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 96 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 97 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 98 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 99 11 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 100 2S 0.00018 -0.00041 0.00010 -0.00027 0.00023 101 12 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 102 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 103 13 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 104 2S -0.00012 0.00001 0.00012 0.00049 0.00083 105 14 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 106 2S -0.00040 -0.00019 0.00010 -0.00027 -0.00023 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 109 2PX 0.00006 0.00015 0.00077 0.00008 0.00000 110 2PY 0.00040 -0.00015 0.00000 0.00000 -0.00008 111 2PZ -0.00007 -0.00019 -0.00067 -0.00010 0.00000 112 3S -0.00100 -0.00268 -0.01350 0.00274 0.00001 113 3PX -0.00015 -0.00040 -0.00060 0.00136 0.00000 114 3PY -0.00107 0.00040 0.00000 0.00000 -0.00025 115 3PZ 0.00020 0.00054 -0.00001 -0.00099 0.00000 116 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 117 4YY 0.00014 0.00036 -0.00875 0.00003 0.00000 118 4ZZ 0.00004 0.00010 -0.00878 0.00002 0.00000 119 4XY 0.00012 -0.00005 0.00000 0.00000 0.00002 120 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 121 4YZ -0.00016 0.00006 0.00000 0.00000 -0.00003 122 16 C 1S -0.00001 0.00001 -0.00012 0.70408 -0.70032 123 2S -0.00007 0.00030 -0.00038 0.03470 -0.03550 124 2PX 0.00015 -0.00022 -0.00006 -0.00041 0.00036 125 2PY 0.00004 -0.00015 -0.00014 -0.00024 -0.00010 126 2PZ -0.00011 0.00017 0.00002 0.00061 -0.00067 127 3S 0.00118 -0.00193 0.00089 -0.00722 0.01897 128 3PX -0.00079 0.00078 -0.00066 -0.00005 -0.00024 129 3PY -0.00022 0.00061 0.00057 0.00046 0.00480 130 3PZ 0.00075 -0.00061 0.00080 -0.00081 0.00264 131 4XX -0.00008 0.00009 0.00007 -0.00641 0.00609 132 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 133 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 134 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 135 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 136 4YZ 0.00000 -0.00007 0.00000 0.00007 -0.00001 137 17 C 1S 0.00001 0.00000 -0.00012 0.69998 0.70441 138 2S 0.00025 0.00018 -0.00038 0.03450 0.03571 139 2PX -0.00025 -0.00007 -0.00006 -0.00041 -0.00036 140 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 141 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 142 3S -0.00215 -0.00068 0.00089 -0.00710 -0.01901 143 3PX 0.00110 0.00007 -0.00066 -0.00005 0.00024 144 3PY -0.00056 -0.00032 -0.00057 -0.00049 0.00480 145 3PZ -0.00097 0.00003 0.00080 -0.00079 -0.00265 146 4XX 0.00012 0.00002 0.00007 -0.00637 -0.00613 147 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 148 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 149 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 150 4XZ -0.00007 -0.00001 -0.00018 -0.00019 -0.00019 151 4YZ 0.00005 0.00005 0.00000 -0.00007 -0.00001 152 18 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 153 2S 0.00006 0.00016 0.00276 -0.00005 0.00000 154 19 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 155 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 156 20 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 157 2S -0.00002 0.00012 0.00039 0.00139 0.00070 158 21 H 1S 0.00006 0.00017 -0.00018 -0.00007 0.00000 159 2S 0.00005 0.00012 0.00240 0.00015 0.00000 160 22 O 1S 0.90299 0.41239 -0.00007 -0.00003 -0.00014 161 2S 0.02338 0.01075 0.00001 0.00009 -0.00035 162 2PX 0.00024 0.00011 0.00009 -0.00008 -0.00006 163 2PY -0.00081 -0.00035 0.00000 -0.00004 0.00003 164 2PZ -0.00010 -0.00002 -0.00006 0.00006 0.00002 165 3S 0.01208 0.00531 0.00114 -0.00001 0.00352 166 3PX 0.00037 0.00005 -0.00053 0.00028 0.00045 167 3PY -0.00031 -0.00024 0.00039 0.00072 -0.00031 168 3PZ -0.00014 -0.00006 0.00039 -0.00014 0.00008 169 4XX -0.00749 -0.00339 -0.00010 -0.00015 -0.00038 170 4YY -0.00754 -0.00349 -0.00050 -0.00004 -0.00038 171 4ZZ -0.00749 -0.00340 -0.00002 -0.00008 -0.00034 172 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 173 4XZ 0.00003 0.00004 0.00020 0.00032 0.00038 174 4YZ 0.00002 0.00001 0.00020 -0.00004 -0.00013 175 23 O 1S -0.41237 0.90300 -0.00007 -0.00003 0.00014 176 2S -0.01063 0.02343 0.00001 0.00009 0.00035 177 2PX -0.00011 0.00024 0.00009 -0.00008 0.00006 178 2PY -0.00039 0.00079 0.00000 0.00004 0.00003 179 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 180 3S -0.00566 0.01193 0.00114 0.00001 -0.00352 181 3PX -0.00025 0.00028 -0.00053 0.00028 -0.00045 182 3PY -0.00007 0.00038 -0.00039 -0.00072 -0.00031 183 3PZ 0.00006 -0.00014 0.00039 -0.00014 -0.00008 184 4XX 0.00344 -0.00747 -0.00010 -0.00015 0.00038 185 4YY 0.00341 -0.00757 -0.00050 -0.00004 0.00038 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-0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27010 92 3PZ 0.28727 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 H 1S 0.53199 100 2S 0.32148 101 12 H 1S 0.52953 102 2S 0.32409 103 13 H 1S 0.52953 104 2S 0.32410 105 14 H 1S 0.53199 106 2S 0.32146 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.73003 110 2PY 0.53059 111 2PZ 0.72491 112 3S 0.45533 113 3PX 0.24766 114 3PY 0.09849 115 3PZ 0.23699 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01768 120 4XZ 0.00681 121 4YZ 0.01937 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59316 125 2PY 0.75710 126 2PZ 0.65429 127 3S 0.49499 128 3PX 0.25385 129 3PY 0.17400 130 3PZ 0.26763 131 4XX -0.00742 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70394 139 2PX 0.59317 140 2PY 0.75708 141 2PZ 0.65431 142 3S 0.49498 143 3PX 0.25386 144 3PY 0.17399 145 3PZ 0.26763 146 4XX -0.00743 147 4YY 0.00526 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54161 153 2S 0.31784 154 19 H 1S 0.52971 155 2S 0.30213 156 20 H 1S 0.52970 157 2S 0.30213 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96358 164 2PZ 1.01233 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55961 168 3PZ 0.56877 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96356 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55959 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.367131 0.509928 -0.051752 -0.043943 0.007379 2 H 0.367131 0.624218 -0.051750 -0.007408 0.006077 -0.000145 3 C 0.509928 -0.051750 4.906196 0.367130 0.553435 -0.042415 4 H -0.051752 -0.007408 0.367130 0.624219 -0.052126 -0.007995 5 C -0.043943 0.006077 0.553435 -0.052126 4.999247 0.361913 6 H 0.007379 -0.000145 -0.042415 -0.007995 0.361913 0.613634 7 C 0.553401 -0.052128 -0.043944 0.006077 -0.022711 0.000137 8 H -0.042416 -0.007994 0.007379 -0.000145 0.000137 -0.000004 9 C -0.023518 0.005698 -0.031229 -0.000156 -0.033027 0.005215 10 C -0.031232 -0.000156 -0.023519 0.005698 0.374478 -0.051200 11 H 0.003494 -0.000199 0.001073 0.000017 0.001390 -0.000156 12 H -0.005866 -0.000050 0.001689 -0.000001 0.002383 -0.000112 13 H 0.001687 -0.000001 -0.005860 -0.000050 -0.039429 -0.000657 14 H 0.001074 0.000017 0.003492 -0.000199 -0.033822 -0.000664 15 C -0.000126 0.000000 -0.000126 0.000000 0.000260 -0.000038 16 C -0.016904 0.000631 -0.022830 -0.000074 -0.006325 0.001099 17 C -0.022839 -0.000074 -0.016884 0.000631 0.109650 -0.008899 18 H -0.000062 0.000000 -0.000062 0.000000 0.000715 0.000009 19 H -0.004215 0.000298 0.002106 0.000020 0.001041 -0.000034 20 H 0.002107 0.000020 -0.004214 0.000298 -0.018621 -0.000379 21 H 0.000006 0.000000 0.000006 0.000000 -0.000074 0.000000 22 O 0.000474 0.000001 0.000580 -0.000014 -0.010793 0.000523 23 O 0.000580 -0.000014 0.000474 0.000001 -0.000388 -0.000011 7 8 9 10 11 12 1 C 0.553401 -0.042416 -0.023518 -0.031232 0.003494 -0.005866 2 H -0.052128 -0.007994 0.005698 -0.000156 -0.000199 -0.000050 3 C -0.043944 0.007379 -0.031229 -0.023519 0.001073 0.001689 4 H 0.006077 -0.000145 -0.000156 0.005698 0.000017 -0.000001 5 C -0.022711 0.000137 -0.033027 0.374478 0.001390 0.002383 6 H 0.000137 -0.000004 0.005215 -0.051200 -0.000156 -0.000112 7 C 4.999289 0.361915 0.374473 -0.033020 -0.033811 -0.039439 8 H 0.361915 0.613631 -0.051199 0.005215 -0.000667 -0.000655 9 C 0.374473 -0.051199 5.060580 0.333679 0.352752 0.375820 10 C -0.033020 0.005215 0.333679 5.060601 -0.027677 -0.034060 11 H -0.033811 -0.000667 0.352752 -0.027677 0.605942 -0.042566 12 H -0.039439 -0.000655 0.375820 -0.034060 -0.042566 0.602093 13 H 0.002385 -0.000112 -0.034061 0.375818 0.004404 -0.012447 14 H 0.001387 -0.000156 -0.027675 0.352741 -0.012412 0.004406 15 C 0.000260 -0.000038 -0.000449 -0.000449 -0.000291 -0.000014 16 C 0.109667 -0.008905 -0.004126 -0.014419 -0.010500 0.002065 17 C -0.006324 0.001100 -0.014423 -0.004115 0.000554 0.000341 18 H 0.000715 0.000009 0.000521 0.000523 -0.001802 0.000088 19 H -0.018631 -0.000381 0.000462 0.000286 0.000522 -0.000059 20 H 0.001041 -0.000034 0.000286 0.000460 -0.000050 0.000003 21 H -0.000074 0.000000 0.000066 0.000065 0.000259 -0.000002 22 O -0.000389 -0.000011 0.000321 -0.004502 0.000123 -0.000028 23 O -0.010800 0.000524 -0.004492 0.000320 0.013071 0.000029 13 14 15 16 17 18 1 C 0.001687 0.001074 -0.000126 -0.016904 -0.022839 -0.000062 2 H -0.000001 0.000017 0.000000 0.000631 -0.000074 0.000000 3 C -0.005860 0.003492 -0.000126 -0.022830 -0.016884 -0.000062 4 H -0.000050 -0.000199 0.000000 -0.000074 0.000631 0.000000 5 C -0.039429 -0.033822 0.000260 -0.006325 0.109650 0.000715 6 H -0.000657 -0.000664 -0.000038 0.001099 -0.008899 0.000009 7 C 0.002385 0.001387 0.000260 0.109667 -0.006324 0.000715 8 H -0.000112 -0.000156 -0.000038 -0.008905 0.001100 0.000009 9 C -0.034061 -0.027675 -0.000449 -0.004126 -0.014423 0.000521 10 C 0.375818 0.352741 -0.000449 -0.014419 -0.004115 0.000523 11 H 0.004404 -0.012412 -0.000291 -0.010500 0.000554 -0.001802 12 H -0.012447 0.004406 -0.000014 0.002065 0.000341 0.000088 13 H 0.602096 -0.042571 -0.000014 0.000341 0.002064 0.000088 14 H -0.042571 0.605955 -0.000292 0.000553 -0.010515 -0.001806 15 C -0.000014 -0.000292 4.669071 -0.058176 -0.058174 0.360618 16 C 0.000341 0.000553 -0.058176 4.923714 0.490221 0.004888 17 C 0.002064 -0.010515 -0.058174 0.490221 4.923717 0.004888 18 H 0.000088 -0.001806 0.360618 0.004888 0.004888 0.665554 19 H 0.000003 -0.000050 0.005649 0.381034 -0.042178 -0.000394 20 H -0.000059 0.000523 0.005649 -0.042177 0.381031 -0.000394 21 H -0.000002 0.000259 0.366229 0.003982 0.003983 -0.072752 22 O 0.000029 0.013086 0.255653 -0.039178 0.230651 -0.050948 23 O -0.000028 0.000124 0.255656 0.230647 -0.039177 -0.050949 19 20 21 22 23 1 C -0.004215 0.002107 0.000006 0.000474 0.000580 2 H 0.000298 0.000020 0.000000 0.000001 -0.000014 3 C 0.002106 -0.004214 0.000006 0.000580 0.000474 4 H 0.000020 0.000298 0.000000 -0.000014 0.000001 5 C 0.001041 -0.018621 -0.000074 -0.010793 -0.000388 6 H -0.000034 -0.000379 0.000000 0.000523 -0.000011 7 C -0.018631 0.001041 -0.000074 -0.000389 -0.010800 8 H -0.000381 -0.000034 0.000000 -0.000011 0.000524 9 C 0.000462 0.000286 0.000066 0.000321 -0.004492 10 C 0.000286 0.000460 0.000065 -0.004502 0.000320 11 H 0.000522 -0.000050 0.000259 0.000123 0.013071 12 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 13 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 14 H -0.000050 0.000523 0.000259 0.013086 0.000124 15 C 0.005649 0.005649 0.366229 0.255653 0.255656 16 C 0.381034 -0.042177 0.003982 -0.039178 0.230647 17 C -0.042178 0.381031 0.003983 0.230651 -0.039177 18 H -0.000394 -0.000394 -0.072752 -0.050948 -0.050949 19 H 0.540699 -0.000192 0.000081 0.002500 -0.036732 20 H -0.000192 0.540690 0.000081 -0.036732 0.002500 21 H 0.000081 0.000081 0.618286 -0.035468 -0.035469 22 O 0.002500 -0.036732 -0.035468 8.190558 -0.042487 23 O -0.036732 0.002500 -0.035469 -0.042487 8.190573 Mulliken charges: 1 1 C -0.110653 2 H 0.115826 3 C -0.110654 4 H 0.115828 5 C -0.149465 6 H 0.122802 7 C -0.149478 8 H 0.122809 9 C -0.285516 10 C -0.285535 11 H 0.146531 12 H 0.146382 13 H 0.146374 14 H 0.146546 15 C 0.199142 16 C 0.074772 17 C 0.074774 18 H 0.140551 19 H 0.168165 20 H 0.168163 21 H 0.150538 22 O -0.473950 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 3 C 0.005174 5 C -0.026663 7 C -0.026669 9 C 0.007397 10 C 0.007385 15 C 0.490231 16 C 0.242937 17 C 0.242937 22 O -0.473950 23 O -0.473953 APT charges: 1 1 C -0.099234 2 H 0.001912 3 C -0.099142 4 H 0.001912 5 C 0.123489 6 H -0.027094 7 C 0.123539 8 H -0.027086 9 C 0.068951 10 C 0.068938 11 H -0.021305 12 H -0.041898 13 H -0.041896 14 H -0.021292 15 C 0.788416 16 C 0.345729 17 C 0.345744 18 H -0.070689 19 H 0.008169 20 H 0.008173 21 H -0.078332 22 O -0.678532 23 O -0.678473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097322 3 C -0.097230 5 C 0.096395 7 C 0.096454 9 C 0.005748 10 C 0.005750 15 C 0.639395 16 C 0.353898 17 C 0.353917 22 O -0.678532 23 O -0.678473 Electronic spatial extent (au): = 1462.8656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3305 YYYY= -454.0201 ZZZZ= -400.8119 XXXY= -0.0009 XXXZ= -25.2475 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4231 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0021 YYXZ= -2.4754 ZZXY= 0.0009 N-N= 6.505348276284D+02 E-N=-2.466038148990D+03 KE= 4.958567379412D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176830 29.026284 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756533 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178824 24 O -0.494177 0.996032 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143041 28 O -0.441043 1.573748 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719105 32 O -0.384147 1.292318 33 O -0.373292 1.575200 34 O -0.355257 2.366480 35 O -0.348820 1.413679 36 O -0.328580 1.796961 37 O -0.319425 1.470152 38 O -0.317080 1.391307 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798740 42 V -0.006986 1.479529 43 V 0.010188 1.673713 44 V 0.083787 0.940084 45 V 0.112325 0.984516 46 V 0.119134 1.770366 47 V 0.122466 1.842660 48 V 0.123157 0.999986 49 V 0.135170 1.073434 50 V 0.144243 1.535421 51 V 0.145258 1.041201 52 V 0.163943 1.653374 53 V 0.171442 1.388379 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353388 57 V 0.203001 1.219662 58 V 0.228888 1.314350 59 V 0.236117 1.143584 60 V 0.242722 1.412686 61 V 0.249114 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479593 64 V 0.326617 1.752311 65 V 0.370134 2.525631 66 V 0.432158 1.929583 67 V 0.473981 1.814294 68 V 0.477971 1.842659 69 V 0.491401 1.616045 70 V 0.508307 2.036389 71 V 0.523167 2.095518 72 V 0.546532 2.522548 73 V 0.547871 1.755756 74 V 0.548668 2.108098 75 V 0.568907 2.371583 76 V 0.579344 2.171922 77 V 0.607434 2.323821 78 V 0.613354 1.950982 79 V 0.618226 1.942444 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532044 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579567 87 V 0.775363 2.174654 88 V 0.795746 2.393704 89 V 0.798773 2.614824 90 V 0.810711 2.532986 91 V 0.828473 2.500811 92 V 0.842111 2.285813 93 V 0.854432 2.766061 94 V 0.864505 2.706409 95 V 0.880606 2.597068 96 V 0.884448 2.489277 97 V 0.885197 2.710954 98 V 0.887089 2.868303 99 V 0.898056 2.577239 100 V 0.913856 2.700553 101 V 0.937165 2.656039 102 V 0.940304 2.589414 103 V 0.951236 2.714937 104 V 1.007936 2.256276 105 V 1.014390 2.336378 106 V 1.022948 2.836205 107 V 1.027251 2.464857 108 V 1.092089 3.076118 109 V 1.099206 2.654192 110 V 1.114140 2.823579 111 V 1.149206 2.616014 112 V 1.151875 2.999892 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394756 116 V 1.264387 2.522643 117 V 1.367263 2.620158 118 V 1.370461 2.851771 119 V 1.398334 2.557559 120 V 1.427037 2.655110 121 V 1.432163 2.569741 122 V 1.438600 2.643864 123 V 1.475739 2.604535 124 V 1.492042 2.727374 125 V 1.526425 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867850 129 V 1.720443 2.847293 130 V 1.723417 2.956498 131 V 1.758449 2.890034 132 V 1.770892 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223054 136 V 1.885342 3.369063 137 V 1.908422 3.243955 138 V 1.935620 3.247706 139 V 1.958247 3.419424 140 V 1.976522 3.549611 141 V 1.978381 3.699284 142 V 1.981014 3.551788 143 V 2.000535 3.502409 144 V 2.019366 3.666496 145 V 2.041609 3.521291 146 V 2.088900 3.490912 147 V 2.120238 3.689762 148 V 2.140827 3.517960 149 V 2.160188 3.640533 150 V 2.230130 3.506001 151 V 2.254877 3.549653 152 V 2.262026 3.557636 153 V 2.279915 3.600191 154 V 2.291931 3.680237 155 V 2.309615 3.817479 156 V 2.318551 3.601922 157 V 2.371170 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448088 3.771402 161 V 2.451442 3.854186 162 V 2.484078 3.927508 163 V 2.522245 3.909226 164 V 2.545379 4.007369 165 V 2.598900 4.362535 166 V 2.627405 4.427866 167 V 2.645181 4.262202 168 V 2.675687 4.223224 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765916 4.303026 173 V 2.803899 4.577678 174 V 2.866864 4.485886 175 V 2.879953 4.651925 176 V 2.944564 4.768118 177 V 3.105760 4.916552 178 V 3.131189 4.838727 179 V 4.006222 10.862463 180 V 4.105777 10.794558 181 V 4.127667 10.147716 182 V 4.252022 10.394600 183 V 4.268090 10.250247 184 V 4.362069 10.479364 185 V 4.370178 10.258845 186 V 4.448584 10.340602 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552621 Total kinetic energy from orbitals= 4.958567379412D+02 Exact polarizability: 121.186 0.000 96.577 -6.401 0.001 86.090 Approx polarizability: 204.011 -0.004 180.117 -8.211 -0.002 127.240 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 --- -528.8187 -6.6215 -0.0007 0.0004 0.0005 1.1294 Low frequencies --- 12.4708 98.5344 123.3671 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5942345 5.1133289 9.0026993 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 -- -528.8186 98.5296 123.3636 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 3 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 4 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 5 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 6 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 7 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 8 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.01 0.00 0.03 9 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 10 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 11 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 12 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 13 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 15 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 16 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 19 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 20 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 22 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 23 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1432 173.0651 200.1033 Red. masses -- 4.5152 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4418 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 2 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 3 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 4 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 5 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 6 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 7 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 8 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 9 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 10 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 11 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 12 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 13 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 15 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 16 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 17 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 19 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 20 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 21 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 22 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 23 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 7 8 9 A A A Frequencies -- 244.2581 278.3727 369.6635 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 3 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 5 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 6 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 7 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 8 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 9 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 11 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 12 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 13 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 20 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 23 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8229 539.4783 592.9143 Red. masses -- 4.7176 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 -0.16 2 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 3 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 0.16 4 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 5 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.10 -0.04 0.01 6 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 7 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.11 -0.03 -0.01 8 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 9 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 10 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.04 11 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 12 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 13 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 14 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 19 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 20 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 21 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 23 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 13 14 15 A A A Frequencies -- 595.6406 707.3965 745.7555 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5963 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 2 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 3 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 4 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 5 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 6 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 7 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 8 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 9 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 10 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 11 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 12 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 13 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 14 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 16 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 17 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 18 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 19 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 20 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 21 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 22 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8982 811.9929 834.9243 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2687 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.10 -0.04 0.03 -0.06 0.01 0.00 2 1 -0.22 0.09 -0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 3 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 4 1 -0.22 -0.09 -0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 5 6 0.02 0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 6 1 -0.06 0.03 -0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 7 6 0.02 -0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 8 1 -0.06 -0.03 -0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 9 6 0.03 -0.03 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 10 6 0.03 0.03 0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 11 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 -0.02 0.05 12 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 0.07 -0.02 -0.15 13 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 14 1 -0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.05 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 16 6 0.01 -0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 17 6 0.01 0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 18 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 19 1 -0.36 0.21 -0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 20 1 -0.37 -0.21 -0.32 -0.18 -0.05 -0.21 -0.36 -0.21 -0.42 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 22 8 -0.01 0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 23 8 -0.01 -0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 840.1801 855.6481 875.8252 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 2 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 3 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 4 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 5 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 6 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 7 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 8 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 9 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 10 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 11 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 12 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 13 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 15 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 17 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 20 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 21 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.8032 948.6785 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6121 48.4224 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 2 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.19 3 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 4 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.25 -0.10 -0.20 5 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 6 1 0.05 -0.11 0.25 0.05 -0.02 0.08 0.50 0.07 0.15 7 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 8 1 -0.05 -0.11 -0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 9 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 10 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 11 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 12 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 13 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 17 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 19 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 20 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 21 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 23 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 962.4946 1007.0781 1012.0947 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9702 19.6790 7.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 2 1 0.51 -0.13 0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 3 6 0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 4 1 -0.51 -0.13 -0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 5 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 6 1 0.13 0.11 -0.01 0.23 0.00 0.02 -0.49 0.00 -0.34 7 6 0.01 0.10 0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 8 1 -0.13 0.11 0.01 0.23 0.00 0.02 0.49 0.00 0.33 9 6 0.02 -0.04 0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 10 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 11 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 12 1 -0.06 -0.07 0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 13 1 0.06 -0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 14 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 15 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 16 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 17 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 18 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 19 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 20 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 21 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 22 8 0.00 0.02 0.00 0.05 -0.16 -0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 0.17 -0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2364 1053.6335 1071.1438 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1915 5.9461 96.9403 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 2 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 3 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 4 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 5 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 6 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 7 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 8 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 9 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 10 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 11 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 12 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 13 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 14 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 15 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 16 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 17 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 18 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 19 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 20 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 21 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 22 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 23 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.3072 1111.4543 1158.1972 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6397 0.6254 6.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 3 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 5 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 6 1 0.04 0.03 0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 7 6 0.02 0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 8 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 9 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 10 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 11 1 0.01 -0.05 0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 12 1 0.05 0.01 -0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 13 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 14 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 15 6 0.00 0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 17 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 18 1 0.00 -0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 19 1 -0.58 0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 20 1 0.58 0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 21 1 0.00 -0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 22 8 -0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 23 8 0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5433 1184.7837 1206.1945 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0213 0.0018 208.2156 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.01 0.00 2 1 0.17 0.38 -0.15 0.16 0.36 -0.15 0.10 0.23 -0.09 3 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 4 1 0.17 -0.38 -0.15 -0.16 0.36 0.15 0.10 -0.23 -0.09 5 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 6 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 -0.10 0.00 0.18 7 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 8 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 -0.10 0.00 0.18 9 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 10 6 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 11 1 0.06 -0.28 -0.19 0.01 -0.06 -0.04 -0.02 0.01 0.02 12 1 -0.02 0.03 0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 13 1 -0.02 -0.03 0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 14 1 0.06 0.28 -0.19 -0.01 -0.06 0.04 -0.02 -0.01 0.02 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 17 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 18 1 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 19 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.31 0.31 -0.18 20 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 -0.31 -0.18 21 1 -0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 -0.09 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 37 38 39 A A A Frequencies -- 1208.1335 1236.3044 1298.8964 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3006 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 1 0.00 0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 4 1 0.00 0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 6 1 0.01 0.00 -0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 7 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 8 1 -0.01 0.00 0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 10 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 11 1 0.00 0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 12 1 0.00 -0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 13 1 0.00 -0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 14 1 0.00 0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 15 6 0.00 0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 17 6 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 18 1 0.00 0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 19 1 0.02 0.03 -0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 20 1 -0.02 0.03 0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 21 1 0.00 -0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.01 0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 -0.02 -0.03 0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2838 1318.7116 1371.3559 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 2 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 3 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 4 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 5 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 6 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 7 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 9 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 10 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 11 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 12 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 13 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 14 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 22 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4386 1453.8209 1464.5507 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0474 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 2 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 3 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 4 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 5 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 6 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 7 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 8 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 9 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 10 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 11 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 12 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 13 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 14 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 19 1 0.01 0.00 0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 20 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 21 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.8111 1521.1474 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0264 1.3330 6.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 2 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 3 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 4 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 5 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 6 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 7 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 8 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 9 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 10 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 11 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 12 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 13 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 14 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 15 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 18 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 19 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 20 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5853 1583.0466 1601.7117 Red. masses -- 2.9908 1.0960 3.6474 Frc consts -- 4.2860 1.6183 5.5133 IR Inten -- 8.0769 7.1228 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 2 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 3 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 4 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 5 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 6 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 7 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 8 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 9 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 10 6 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 11 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 12 1 0.28 0.08 -0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 13 1 0.28 -0.09 -0.22 0.04 -0.03 -0.03 -0.11 0.07 0.09 14 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 15 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 19 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 20 1 -0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4178 3020.9043 3036.3406 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5769 106.6156 72.4744 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 1 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 1 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 10 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 11 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 12 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 13 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 14 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 15 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 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 55 56 57 A A A Frequencies -- 3061.2220 3069.1133 3087.3809 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5403 7.6583 35.9171 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 1 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 1 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 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 10 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 11 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 12 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 13 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 14 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 19 1 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 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 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 -- 3153.4893 3159.2506 3171.8838 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 3 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 4 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 5 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 6 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 7 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 8 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 1 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 -- 3185.8078 3290.9070 3307.6455 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7684 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 20 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861811782.016951902.34518 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00003 Z 0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69935 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.49 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.39 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.76 4442.05 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429061D-73 -73.367481 -168.934869 Total V=0 0.689693D+16 15.838656 36.469852 Vib (Bot) 0.908465D-87 -87.041692 -200.420902 Vib (Bot) 1 0.208349D+01 0.318792 0.734045 Vib (Bot) 2 0.165524D+01 0.218861 0.503945 Vib (Bot) 3 0.150653D+01 0.177979 0.409811 Vib (Bot) 4 0.116328D+01 0.065684 0.151242 Vib (Bot) 5 0.996423D+00 -0.001556 -0.003584 Vib (Bot) 6 0.801192D+00 -0.096264 -0.221655 Vib (Bot) 7 0.691255D+00 -0.160362 -0.369246 Vib (Bot) 8 0.492613D+00 -0.307495 -0.708032 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135104 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146031D+03 2.164445 4.983819 Vib (V=0) 1 0.264265D+01 0.422039 0.971781 Vib (V=0) 2 0.222911D+01 0.348131 0.801602 Vib (V=0) 3 0.208734D+01 0.319593 0.735889 Vib (V=0) 4 0.176618D+01 0.247035 0.568820 Vib (V=0) 5 0.161484D+01 0.208128 0.479233 Vib (V=0) 6 0.144441D+01 0.159690 0.367700 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004239 0.000000529 -0.000001919 2 1 -0.000000533 0.000000323 -0.000000252 3 6 -0.000004074 0.000001911 0.000005247 4 1 -0.000000759 -0.000000057 -0.000000690 5 6 0.000003197 -0.000004078 -0.000001626 6 1 -0.000001466 -0.000000335 -0.000001627 7 6 -0.000004976 -0.000000491 0.000001046 8 1 0.000001516 -0.000000180 -0.000001281 9 6 0.000000504 0.000000007 0.000004066 10 6 -0.000000373 0.000001209 -0.000001449 11 1 0.000000897 -0.000000980 -0.000002348 12 1 -0.000001510 -0.000000289 0.000001346 13 1 0.000001453 0.000000516 -0.000000324 14 1 -0.000000166 0.000000826 0.000002735 15 6 -0.000003323 0.000001513 0.000000362 16 6 0.000009045 -0.000002969 0.000000953 17 6 -0.000002655 0.000001432 -0.000002364 18 1 -0.000000368 0.000000563 -0.000001507 19 1 0.000000544 -0.000000748 -0.000000774 20 1 0.000001433 -0.000000763 0.000000956 21 1 0.000000346 0.000000607 -0.000000188 22 8 -0.000000909 0.000004022 0.000002027 23 8 -0.000002064 -0.000002570 -0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009045 RMS 0.000002233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004890 RMS 0.000000916 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D89 D91 D95 1 -0.56541 -0.56534 -0.16959 0.16958 0.14496 D98 D87 D85 R23 D9 1 -0.14494 -0.11839 0.11836 0.11436 -0.11054 Angle between quadratic step and forces= 74.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009458 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 4.44124 0.00000 0.00000 -0.00008 -0.00008 4.44116 R18 4.44075 0.00000 0.00000 0.00041 0.00041 4.44116 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R21 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R22 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A4 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A5 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A8 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A9 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A10 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.73932 0.00000 0.00000 -0.00009 -0.00009 1.73924 A12 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A13 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A14 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A15 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A16 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A17 1.73920 0.00000 0.00000 0.00003 0.00003 1.73924 A18 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A19 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A21 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A22 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A23 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A26 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A27 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A28 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A29 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A30 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A31 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A32 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A33 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A35 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A46 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A47 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A48 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A49 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A50 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A52 1.82403 0.00000 0.00000 -0.00004 -0.00004 1.82398 A53 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D3 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90002 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D6 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D7 -1.75991 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D8 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D9 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D10 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D11 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99629 D12 0.60087 0.00000 0.00000 0.00005 0.00005 0.60092 D13 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D14 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D15 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D16 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D17 -0.56899 0.00000 0.00000 -0.00021 -0.00021 -0.56920 D18 1.53622 0.00000 0.00000 -0.00024 -0.00024 1.53598 D19 -2.74979 0.00000 0.00000 -0.00024 -0.00024 -2.75003 D20 3.01218 0.00000 0.00000 -0.00017 -0.00017 3.01200 D21 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D22 0.83138 0.00000 0.00000 -0.00020 -0.00020 0.83118 D23 1.22233 0.00000 0.00000 -0.00014 -0.00014 1.22219 D24 -2.95564 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D25 -0.95847 0.00000 0.00000 -0.00017 -0.00017 -0.95864 D26 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D27 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D28 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D29 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D30 0.87098 0.00000 0.00000 0.00005 0.00005 0.87102 D31 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D32 -1.13280 0.00000 0.00000 0.00005 0.00005 -1.13274 D33 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D34 0.90146 0.00000 0.00000 0.00008 0.00008 0.90154 D35 0.56943 0.00000 0.00000 -0.00022 -0.00022 0.56921 D36 2.75027 0.00000 0.00000 -0.00023 -0.00023 2.75004 D37 -1.53573 0.00000 0.00000 -0.00024 -0.00024 -1.53597 D38 -3.01188 0.00000 0.00000 -0.00012 -0.00012 -3.01200 D39 -0.83103 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D40 1.16615 0.00000 0.00000 -0.00015 -0.00015 1.16600 D41 -1.22207 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D42 0.95878 0.00000 0.00000 -0.00014 -0.00014 0.95864 D43 2.95596 0.00000 0.00000 -0.00015 -0.00015 2.95582 D44 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D45 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D46 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D47 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D48 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87103 D49 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D50 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D51 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D52 -0.90158 0.00000 0.00000 0.00003 0.00003 -0.90154 D53 -0.00028 0.00000 0.00000 0.00027 0.00027 0.00000 D54 -2.08951 0.00000 0.00000 0.00033 0.00033 -2.08919 D55 2.15966 0.00000 0.00000 0.00033 0.00033 2.15999 D56 -2.16032 0.00000 0.00000 0.00032 0.00032 -2.16000 D57 2.03363 0.00000 0.00000 0.00037 0.00037 2.03401 D58 -0.00038 0.00000 0.00000 0.00037 0.00037 0.00000 D59 2.08886 0.00000 0.00000 0.00032 0.00032 2.08918 D60 -0.00038 0.00000 0.00000 0.00037 0.00037 0.00000 D61 -2.03439 0.00000 0.00000 0.00037 0.00037 -2.03402 D62 -1.77111 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D63 0.42049 0.00000 0.00000 -0.00017 -0.00017 0.42032 D64 2.49239 0.00000 0.00000 -0.00016 -0.00016 2.49224 D65 1.77152 0.00000 0.00000 -0.00028 -0.00028 1.77124 D66 -0.42000 0.00000 0.00000 -0.00031 -0.00031 -0.42031 D67 -2.49192 0.00000 0.00000 -0.00031 -0.00031 -2.49223 D68 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D69 1.26759 0.00000 0.00000 0.00018 0.00018 1.26777 D70 0.45425 0.00000 0.00000 0.00017 0.00017 0.45443 D71 -1.26807 0.00000 0.00000 0.00029 0.00029 -1.26777 D72 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D73 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59452 D74 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D75 -0.48230 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D76 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D77 1.57648 0.00000 0.00000 -0.00002 -0.00002 1.57646 D78 1.92724 0.00000 0.00000 -0.00004 -0.00004 1.92720 D79 -2.24088 0.00000 0.00000 -0.00003 -0.00003 -2.24092 D80 -0.15836 0.00000 0.00000 -0.00003 -0.00003 -0.15839 D81 -1.92725 0.00000 0.00000 0.00005 0.00005 -1.92720 D82 2.24087 0.00000 0.00000 0.00004 0.00004 2.24092 D83 0.15835 0.00000 0.00000 0.00004 0.00004 0.15839 D84 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D85 1.76582 0.00000 0.00000 -0.00003 -0.00003 1.76578 D86 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D87 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D88 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D89 2.50761 0.00000 0.00000 0.00004 0.00004 2.50764 D90 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D91 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 1.91003 0.00000 0.00000 -0.00003 -0.00003 1.91001 D94 -0.09890 0.00000 0.00000 -0.00003 -0.00003 -0.09893 D95 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D96 -1.90999 0.00000 0.00000 -0.00001 -0.00001 -1.91001 D97 0.09891 0.00000 0.00000 0.00002 0.00002 0.09892 D98 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.614478D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3866 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,10) 1.5151 -DE/DX = 0.0 ! ! R8 R(5,17) 2.3157 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3155 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5582 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0989 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,18) 2.3502 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3499 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2863 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.4535 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7792 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.4544 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.2855 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.2216 -DE/DX = 0.0 ! ! A8 A(3,5,10) 120.2529 -DE/DX = 0.0 ! ! A9 A(3,5,17) 98.9687 -DE/DX = 0.0 ! ! A10 A(6,5,10) 115.5329 -DE/DX = 0.0 ! ! A11 A(6,5,17) 99.6559 -DE/DX = 0.0 ! ! A12 A(10,5,17) 93.7164 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.2228 -DE/DX = 0.0 ! ! A14 A(1,7,9) 120.2485 -DE/DX = 0.0 ! ! A15 A(1,7,16) 98.9722 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5325 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.6491 -DE/DX = 0.0 ! ! A18 A(9,7,16) 93.7276 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.7312 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4941 -DE/DX = 0.0 ! ! A21 A(7,9,12) 107.6832 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.6644 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2788 -DE/DX = 0.0 ! ! A24 A(11,9,12) 105.6695 -DE/DX = 0.0 ! ! A25 A(5,10,9) 112.7299 -DE/DX = 0.0 ! ! A26 A(5,10,13) 107.6879 -DE/DX = 0.0 ! ! A27 A(5,10,14) 109.4899 -DE/DX = 0.0 ! ! A28 A(9,10,13) 109.2795 -DE/DX = 0.0 ! ! A29 A(9,10,14) 111.6655 -DE/DX = 0.0 ! ! A30 A(13,10,14) 105.6688 -DE/DX = 0.0 ! ! A31 A(9,11,18) 123.5049 -DE/DX = 0.0 ! ! A32 A(10,14,18) 123.5195 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0604 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.887 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8869 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3904 -DE/DX = 0.0 ! ! A39 A(7,16,17) 106.8175 -DE/DX = 0.0 ! ! A40 A(7,16,19) 88.4756 -DE/DX = 0.0 ! ! A41 A(7,16,23) 106.8861 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1113 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.993 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2774 -DE/DX = 0.0 ! ! A45 A(5,17,16) 106.8151 -DE/DX = 0.0 ! ! A46 A(5,17,20) 88.4733 -DE/DX = 0.0 ! ! A47 A(5,17,22) 106.889 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1134 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9919 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2779 -DE/DX = 0.0 ! ! A51 A(11,18,14) 60.4795 -DE/DX = 0.0 ! ! A52 A(11,18,15) 104.509 -DE/DX = 0.0 ! ! A53 A(14,18,15) 104.4996 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8825 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8821 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0021 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 166.1601 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -166.1633 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 5.5894 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 159.4776 -DE/DX = 0.0 ! ! D7 D(2,1,7,16) -100.8355 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 171.6781 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) -34.4337 -DE/DX = 0.0 ! ! D10 D(3,1,7,16) 65.2532 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -171.6755 -DE/DX = 0.0 ! ! D12 D(1,3,5,10) 34.4274 -DE/DX = 0.0 ! ! D13 D(1,3,5,17) -65.2451 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -5.5857 -DE/DX = 0.0 ! ! D15 D(4,3,5,10) -159.4827 -DE/DX = 0.0 ! ! D16 D(4,3,5,17) 100.8448 -DE/DX = 0.0 ! ! D17 D(3,5,10,9) -32.6008 -DE/DX = 0.0 ! ! D18 D(3,5,10,13) 88.0191 -DE/DX = 0.0 ! ! D19 D(3,5,10,14) -157.5512 -DE/DX = 0.0 ! ! D20 D(6,5,10,9) 172.5849 -DE/DX = 0.0 ! ! D21 D(6,5,10,13) -66.7952 -DE/DX = 0.0 ! ! D22 D(6,5,10,14) 47.6344 -DE/DX = 0.0 ! ! D23 D(17,5,10,9) 70.0342 -DE/DX = 0.0 ! ! D24 D(17,5,10,13) -169.3459 -DE/DX = 0.0 ! ! D25 D(17,5,10,14) -54.9163 -DE/DX = 0.0 ! ! D26 D(3,5,17,16) 56.5205 -DE/DX = 0.0 ! ! D27 D(3,5,17,20) -71.9796 -DE/DX = 0.0 ! ! D28 D(3,5,17,22) 173.0749 -DE/DX = 0.0 ! ! D29 D(6,5,17,16) 178.4035 -DE/DX = 0.0 ! ! D30 D(6,5,17,20) 49.9034 -DE/DX = 0.0 ! ! D31 D(6,5,17,22) -65.0421 -DE/DX = 0.0 ! ! D32 D(10,5,17,16) -64.9044 -DE/DX = 0.0 ! ! D33 D(10,5,17,20) 166.5956 -DE/DX = 0.0 ! ! D34 D(10,5,17,22) 51.65 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) 32.6258 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 157.579 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -87.9908 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -172.5679 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -47.6147 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 66.8155 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) -70.0192 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 54.934 -DE/DX = 0.0 ! ! D43 D(16,7,9,12) 169.3641 -DE/DX = 0.0 ! ! D44 D(1,7,16,17) -56.5246 -DE/DX = 0.0 ! ! D45 D(1,7,16,19) 71.9746 -DE/DX = 0.0 ! ! D46 D(1,7,16,23) -173.08 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -178.4079 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) -49.9088 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) 65.0367 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 64.8989 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -166.6019 -DE/DX = 0.0 ! ! D52 D(9,7,16,23) -51.6565 -DE/DX = 0.0 ! ! D53 D(7,9,10,5) -0.016 -DE/DX = 0.0 ! ! D54 D(7,9,10,13) -119.7203 -DE/DX = 0.0 ! ! D55 D(7,9,10,14) 123.7394 -DE/DX = 0.0 ! ! D56 D(11,9,10,5) -123.7771 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 116.5186 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -0.0217 -DE/DX = 0.0 ! ! D59 D(12,9,10,5) 119.6828 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) -0.0215 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -116.5619 -DE/DX = 0.0 ! ! D62 D(7,9,11,18) -101.4769 -DE/DX = 0.0 ! ! D63 D(10,9,11,18) 24.092 -DE/DX = 0.0 ! ! D64 D(12,9,11,18) 142.8036 -DE/DX = 0.0 ! ! D65 D(5,10,14,18) 101.5007 -DE/DX = 0.0 ! ! D66 D(9,10,14,18) -24.0642 -DE/DX = 0.0 ! ! D67 D(13,10,14,18) -142.7768 -DE/DX = 0.0 ! ! D68 D(9,11,18,14) -26.0384 -DE/DX = 0.0 ! ! D69 D(9,11,18,15) 72.6273 -DE/DX = 0.0 ! ! D70 D(10,14,18,11) 26.0267 -DE/DX = 0.0 ! ! D71 D(10,14,18,15) -72.6548 -DE/DX = 0.0 ! ! D72 D(21,15,18,11) 148.6547 -DE/DX = 0.0 ! ! D73 D(21,15,18,14) -148.6542 -DE/DX = 0.0 ! ! D74 D(22,15,18,11) -90.3251 -DE/DX = 0.0 ! ! D75 D(22,15,18,14) -27.634 -DE/DX = 0.0 ! ! D76 D(23,15,18,11) 27.6342 -DE/DX = 0.0 ! ! D77 D(23,15,18,14) 90.3254 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4226 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.393 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0731 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.423 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3925 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0728 -DE/DX = 0.0 ! ! D84 D(7,16,17,5) 0.0012 -DE/DX = 0.0 ! ! D85 D(7,16,17,20) 101.1738 -DE/DX = 0.0 ! ! D86 D(7,16,17,22) -115.148 -DE/DX = 0.0 ! ! D87 D(19,16,17,5) -101.1755 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0029 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6753 -DE/DX = 0.0 ! ! D90 D(23,16,17,5) 115.1487 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6787 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0005 -DE/DX = 0.0 ! ! D93 D(7,16,23,15) 109.4369 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6664 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4542 -DE/DX = 0.0 ! ! D96 D(5,17,22,15) -109.4344 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6671 -DE/DX = 0.0 ! ! 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somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 9 minutes 55.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 13:32:56 2017.