Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039260/Gau-97187.inp" -scrdir="/home/scan-user-1/run/10039260/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 97188. 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: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.380885.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -2.02351 0.70309 -0.70252 H -2.61824 1.24815 -1.4286 C -1.09428 1.35482 0.101 H -0.93491 2.42866 0.00809 C -2.02342 -0.70324 -0.70251 H -2.61807 -1.2484 -1.42857 C -1.094 -1.35481 0.10102 H -0.93459 -2.42866 0.00819 C -0.70311 -0.77044 1.43446 H -1.42186 -1.14218 2.19445 H 0.28826 -1.16028 1.74138 C -0.70312 0.77053 1.4344 H -1.42172 1.14232 2.19452 H 0.2883 1.16042 1.74108 C 0.62821 -0.70053 -0.99616 H 0.36818 -1.41671 -1.75228 C 0.62823 0.70035 -0.99634 H 0.36784 1.41643 -1.75242 O 1.69726 1.16507 -0.19885 O 1.69734 -1.16499 -0.19859 C 2.36136 0.00011 0.35905 H 3.40327 0.00012 0.01199 H 2.21853 0.00024 1.44728 Add virtual bond connecting atoms C15 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H23 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) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4063 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(3,17) 2.1446 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3907 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(7,15) 2.1443 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,23) 2.2714 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.2712 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1543 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1475 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 117.9441 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.6871 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.1881 calculate D2E/DX2 analytically ! ! A6 A(1,3,17) 95.6251 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 114.8021 calculate D2E/DX2 analytically ! ! A8 A(4,3,17) 98.0274 calculate D2E/DX2 analytically ! ! A9 A(12,3,17) 97.233 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.1494 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 117.9416 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.1545 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.6849 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.1834 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 95.6333 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.8026 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.026 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 97.2419 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.9307 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.9052 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.807 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7654 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5658 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5896 calculate D2E/DX2 analytically ! ! A25 A(9,11,23) 122.9863 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8076 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.9319 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.9037 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.5655 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5899 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7648 calculate D2E/DX2 analytically ! ! A32 A(12,14,23) 122.9985 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 87.8386 calculate D2E/DX2 analytically ! ! A34 A(7,15,17) 107.7708 calculate D2E/DX2 analytically ! ! A35 A(7,15,20) 102.6317 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8433 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 111.2066 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 109.2029 calculate D2E/DX2 analytically ! ! A39 A(3,17,15) 107.7633 calculate D2E/DX2 analytically ! ! A40 A(3,17,18) 87.8219 calculate D2E/DX2 analytically ! ! A41 A(3,17,19) 102.6267 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8508 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.2065 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 111.2123 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 107.4019 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.4028 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6734 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2055 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7395 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2061 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7404 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(11,23,14) 61.4448 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 103.822 calculate D2E/DX2 analytically ! ! A55 A(14,23,21) 103.8228 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.8018 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) 154.6427 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,17) -103.6061 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 169.2629 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) -35.2926 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,17) 66.4585 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 170.1656 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -170.1688 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.003 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) 33.6159 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -87.577 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 157.5334 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) -169.5686 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 69.2384 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -45.6511 calculate D2E/DX2 analytically ! ! D17 D(17,3,12,9) -67.2282 calculate D2E/DX2 analytically ! ! D18 D(17,3,12,13) 171.5788 calculate D2E/DX2 analytically ! ! D19 D(17,3,12,14) 56.6893 calculate D2E/DX2 analytically ! ! D20 D(1,3,17,15) -58.266 calculate D2E/DX2 analytically ! ! D21 D(1,3,17,18) 75.2784 calculate D2E/DX2 analytically ! ! D22 D(1,3,17,19) -173.4653 calculate D2E/DX2 analytically ! ! D23 D(4,3,17,15) 179.608 calculate D2E/DX2 analytically ! ! D24 D(4,3,17,18) -46.8477 calculate D2E/DX2 analytically ! ! D25 D(4,3,17,19) 64.4086 calculate D2E/DX2 analytically ! ! D26 D(12,3,17,15) 63.1889 calculate D2E/DX2 analytically ! ! D27 D(12,3,17,18) -163.2667 calculate D2E/DX2 analytically ! ! D28 D(12,3,17,19) -52.0104 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -169.2707 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) 35.3022 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,15) -66.4633 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.7913 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -154.6357 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) 103.5987 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 87.5583 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -157.5514 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) -33.6337 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -69.2402 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 45.6501 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.5679 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -171.5835 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -56.6932 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 67.2245 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -75.2857 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) 58.2592 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,20) 173.4598 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 46.8396 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -179.6154 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,20) -64.4148 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) 163.2608 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) -63.1942 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,20) 52.0064 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,23) 98.6441 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) -145.0954 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,23) -26.5547 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,3) 0.0108 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) 120.2708 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) -123.5276 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -120.2473 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0127 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 116.2143 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 123.5504 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -116.1896 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0121 calculate D2E/DX2 analytically ! ! D65 D(9,11,23,14) 29.1271 calculate D2E/DX2 analytically ! ! D66 D(9,11,23,21) -69.2812 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,23) -98.6568 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,23) 26.542 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,23) 145.0822 calculate D2E/DX2 analytically ! ! D70 D(12,14,23,11) -29.1223 calculate D2E/DX2 analytically ! ! D71 D(12,14,23,21) 69.2849 calculate D2E/DX2 analytically ! ! D72 D(7,15,17,3) 0.0035 calculate D2E/DX2 analytically ! ! D73 D(7,15,17,18) -103.492 calculate D2E/DX2 analytically ! ! D74 D(7,15,17,19) 110.7768 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,3) 103.5266 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0311 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) -145.7001 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,3) -110.7776 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) 145.7269 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) -0.0044 calculate D2E/DX2 analytically ! ! D81 D(7,15,20,21) -112.0878 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) 155.3045 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) 2.0709 calculate D2E/DX2 analytically ! ! D84 D(3,17,19,21) 112.0852 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) -2.0639 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) -155.326 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) 3.2694 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 119.4908 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -113.8447 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) -3.272 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -119.493 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 113.8415 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) 89.6397 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,14) 26.153 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) -26.1479 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,14) -89.6345 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) -148.2549 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,14) 148.2585 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 -2.023505 0.703091 -0.702517 2 1 0 -2.618238 1.248146 -1.428601 3 6 0 -1.094275 1.354815 0.101003 4 1 0 -0.934905 2.428661 0.008086 5 6 0 -2.023417 -0.703235 -0.702512 6 1 0 -2.618069 -1.248395 -1.428570 7 6 0 -1.094001 -1.354814 0.101018 8 1 0 -0.934587 -2.428664 0.008187 9 6 0 -0.703106 -0.770435 1.434462 10 1 0 -1.421862 -1.142183 2.194448 11 1 0 0.288259 -1.160275 1.741379 12 6 0 -0.703121 0.770531 1.434404 13 1 0 -1.421717 1.142318 2.194522 14 1 0 0.288301 1.160420 1.741083 15 6 0 0.628211 -0.700528 -0.996156 16 1 0 0.368181 -1.416707 -1.752284 17 6 0 0.628229 0.700346 -0.996342 18 1 0 0.367841 1.416427 -1.752421 19 8 0 1.697256 1.165068 -0.198853 20 8 0 1.697336 -1.164994 -0.198588 21 6 0 2.361360 0.000114 0.359045 22 1 0 3.403271 0.000115 0.011993 23 1 0 2.218534 0.000241 1.447278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085353 0.000000 3 C 1.390632 2.161835 0.000000 4 H 2.160463 2.508245 1.089577 0.000000 5 C 1.406326 2.165388 2.396771 3.390956 0.000000 6 H 2.165400 2.496541 3.382047 4.291592 1.085344 7 C 2.396794 3.382075 2.709629 3.787959 1.390694 8 H 3.390978 4.291617 3.787985 4.857325 2.160497 9 C 2.912286 3.992434 2.539255 3.510341 2.512846 10 H 3.487036 4.502385 3.274878 4.215238 2.991140 11 H 3.845649 4.929198 3.305739 4.169040 3.394898 12 C 2.512846 3.477440 1.507431 2.199432 2.912315 13 H 2.991305 3.817052 2.129600 2.583054 3.487250 14 H 3.394816 4.301460 2.153873 2.471426 3.845570 15 C 3.014626 3.811006 2.897439 3.639184 2.667839 16 H 3.363884 4.015583 3.640712 4.425358 2.707546 17 C 2.667964 3.320615 2.144648 2.537585 3.014565 18 H 2.707339 3.008296 2.361516 2.412706 3.363538 19 O 3.783010 4.488059 2.813994 2.927074 4.193762 20 O 4.193846 5.095131 3.772570 4.459346 3.783010 21 C 4.565975 5.435960 3.720647 4.109304 4.565947 22 H 5.518568 6.315969 4.697984 4.971682 5.518529 23 H 4.807339 5.763880 3.823876 4.232337 4.807351 6 7 8 9 10 6 H 0.000000 7 C 2.161885 0.000000 8 H 2.508270 1.089580 0.000000 9 C 3.477425 1.507438 2.199447 0.000000 10 H 3.816864 2.129590 2.583062 1.110129 0.000000 11 H 4.301521 2.153897 2.471461 1.108593 1.769212 12 C 3.992456 2.539251 3.510345 1.540966 2.180076 13 H 4.502617 3.275031 4.215361 2.180073 2.284501 14 H 4.929105 3.305597 4.168922 2.192055 2.903821 15 C 3.320463 2.144270 2.537222 2.772219 3.818090 16 H 3.008456 2.361469 2.412575 3.423547 4.342385 17 C 3.810887 2.897233 3.638980 3.137588 4.216506 18 H 4.015198 3.640329 4.425018 4.010675 5.032623 19 O 5.095001 3.772379 4.459190 3.489359 4.558530 20 O 4.488043 2.813780 2.926882 2.929957 3.931480 21 C 5.435904 3.720474 4.109176 3.337847 4.357329 22 H 6.315895 4.697788 4.971518 4.413558 5.417551 23 H 5.763881 3.823804 4.232344 3.021603 3.887914 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.903669 1.110128 0.000000 14 H 2.320695 1.108595 1.769208 0.000000 15 C 2.796611 3.137528 4.216481 3.327333 0.000000 16 H 3.503973 4.010820 5.032854 4.341840 1.073433 17 C 3.327553 2.772354 3.818276 2.796554 1.400874 18 H 4.341931 3.423448 4.342351 3.503775 2.263013 19 O 3.340209 2.930017 3.931508 2.397609 2.293250 20 O 2.397706 3.489286 4.558416 3.339948 1.412399 21 C 2.748654 3.337811 4.357210 2.748438 2.308955 22 H 3.747076 4.413530 5.417432 3.746878 3.034505 23 H 2.271399 3.021520 3.887691 2.271153 2.998429 16 17 18 19 20 16 H 0.000000 17 C 2.262960 0.000000 18 H 2.833134 1.073419 0.000000 19 O 3.293198 1.412365 2.060121 0.000000 20 O 2.060093 2.293228 3.293279 2.330062 0.000000 21 C 3.230767 2.308927 3.230843 1.452378 1.452363 22 H 3.785740 3.034456 3.785886 2.076550 2.076545 23 H 3.958377 2.998416 3.958374 2.082859 2.082857 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097566 1.861087 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 2.023505 -0.703091 -0.702517 2 1 0 2.618238 -1.248146 -1.428601 3 6 0 1.094275 -1.354815 0.101003 4 1 0 0.934905 -2.428661 0.008086 5 6 0 2.023417 0.703235 -0.702512 6 1 0 2.618069 1.248395 -1.428570 7 6 0 1.094001 1.354814 0.101018 8 1 0 0.934587 2.428664 0.008187 9 6 0 0.703106 0.770435 1.434462 10 1 0 1.421862 1.142183 2.194448 11 1 0 -0.288259 1.160275 1.741379 12 6 0 0.703121 -0.770531 1.434404 13 1 0 1.421717 -1.142318 2.194522 14 1 0 -0.288301 -1.160420 1.741083 15 6 0 -0.628211 0.700528 -0.996156 16 1 0 -0.368181 1.416707 -1.752284 17 6 0 -0.628229 -0.700346 -0.996342 18 1 0 -0.367841 -1.416427 -1.752421 19 8 0 -1.697256 -1.165068 -0.198853 20 8 0 -1.697336 1.164994 -0.198588 21 6 0 -2.361360 -0.000114 0.359045 22 1 0 -3.403271 -0.000115 0.011993 23 1 0 -2.218534 -0.000241 1.447278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000426 1.0978195 1.0231928 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823870037137 -1.328649661315 -1.327564779787 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 3.823870037137 -1.328649661315 -1.327564779787 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 3.823870037137 -1.328649661315 -1.327564779787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823870037137 -1.328649661315 -1.327564779787 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.947752431524 -2.358654445392 -2.699664689257 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 4.947752431524 -2.358654445392 -2.699664689257 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.067879705733 -2.560229368806 0.190867962509 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 2.067879705733 -2.560229368806 0.190867962509 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 2.067879705733 -2.560229368806 0.190867962509 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.067879705733 -2.560229368806 0.190867962509 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.766713859248 -4.589504189104 0.015280279420 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 1.766713859248 -4.589504189104 0.015280279420 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.823703993584 1.328921332257 -1.327555331157 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 3.823703993584 1.328921332257 -1.327555331157 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 3.823703993584 1.328921332257 -1.327555331157 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.823703993584 1.328921332257 -1.327555331157 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.947433515778 2.359124324159 -2.699606107747 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 4.947433515778 2.359124324159 -2.699606107747 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.067362406979 2.560227362968 0.190896308401 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 2.067362406979 2.560227362968 0.190896308401 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 2.067362406979 2.560227362968 0.190896308401 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.067362406979 2.560227362968 0.190896308401 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.766113797919 4.589509799372 0.015471141759 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 1.766113797919 4.589509799372 0.015471141759 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.328677805406 1.455911165299 2.710740281941 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 1.328677805406 1.455911165299 2.710740281941 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 1.328677805406 1.455911165299 2.710740281941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.328677805406 1.455911165299 2.710740281941 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.686929868479 2.158412946776 4.146905686768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.686929868479 2.158412946776 4.146905686768 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.544730472371 2.192602178831 3.290729357467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.544730472371 2.192602178831 3.290729357467 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.328705874792 -1.456092554791 2.710630677825 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 C12 Shell 34 SP 3 bf 89 - 92 1.328705874792 -1.456092554791 2.710630677825 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 C12 Shell 35 SP 1 bf 93 - 96 1.328705874792 -1.456092554791 2.710630677825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.328705874792 -1.456092554791 2.710630677825 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.686655448267 -2.158668293501 4.147045526502 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 2.686655448267 -2.158668293501 4.147045526502 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.544810257286 -2.192875809119 3.290169998532 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 -0.544810257286 -2.192875809119 3.290169998532 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.187146733193 1.323806319415 -1.882462071722 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 -1.187146733193 1.323806319415 -1.882462071722 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 -1.187146733193 1.323806319415 -1.882462071722 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.187146733193 1.323806319415 -1.882462071722 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.695761118350 2.677188444880 -3.311336913128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.695761118350 2.677188444880 -3.311336913128 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.187180999632 -1.323461887262 -1.882813560782 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 48 SP 3 bf 125 - 128 -1.187180999632 -1.323461887262 -1.882813560782 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 49 SP 1 bf 129 - 132 -1.187180999632 -1.323461887262 -1.882813560782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.187180999632 -1.323461887262 -1.882813560782 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.695119119833 -2.676658912948 -3.311595805608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.695119119833 -2.676658912948 -3.311595805608 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207349341680 -2.201659003366 -0.375777756794 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 O19 Shell 54 SP 3 bf 142 - 145 -3.207349341680 -2.201659003366 -0.375777756794 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 O19 Shell 55 SP 1 bf 146 - 149 -3.207349341680 -2.201659003366 -0.375777756794 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207349341680 -2.201659003366 -0.375777756794 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207500101672 2.201520049292 -0.375276979368 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 O20 Shell 58 SP 3 bf 157 - 160 -3.207500101672 2.201520049292 -0.375276979368 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 O20 Shell 59 SP 1 bf 161 - 164 -3.207500101672 2.201520049292 -0.375276979368 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207500101672 2.201520049292 -0.375276979368 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462323816398 -0.000214866792 0.678496673291 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 C21 Shell 62 SP 3 bf 172 - 175 -4.462323816398 -0.000214866792 0.678496673291 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 C21 Shell 63 SP 1 bf 176 - 179 -4.462323816398 -0.000214866792 0.678496673291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462323816398 -0.000214866792 0.678496673291 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.431250261240 -0.000216569561 0.022663439421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.431250261240 -0.000216569561 0.022663439421 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.192421791766 -0.000454887639 2.734959012060 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.192421791766 -0.000454887639 2.734959012060 0.1612777588D+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 660.4930386060 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=164757679. 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) = -500.481861045 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.87D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 392 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 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 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 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35848 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09869 1.12962 1.18743 Alpha virt. eigenvalues -- 1.18867 1.22328 1.23677 1.28180 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37963 1.42829 1.44449 1.45103 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51874 1.53107 1.62210 Alpha virt. eigenvalues -- 1.64710 1.66556 1.71387 1.73664 1.77199 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96923 1.98780 1.99395 Alpha virt. eigenvalues -- 2.00535 2.02755 2.03242 2.05749 2.10420 Alpha virt. eigenvalues -- 2.12863 2.15876 2.16381 2.21803 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30437 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38543 2.40983 2.41150 2.44511 2.45769 Alpha virt. eigenvalues -- 2.48410 2.52545 2.54763 2.59563 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70415 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14238 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51208 4.67792 4.94102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 -0.00001 -0.00008 -0.00017 -0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 0.00004 4 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00141 0.00027 0.00029 0.00047 -0.00133 7 3PX 0.00057 -0.00016 -0.00030 -0.00004 0.00070 8 3PY -0.00008 0.00023 0.00026 -0.00012 -0.00044 9 3PZ -0.00035 0.00014 0.00022 -0.00007 -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 -0.00010 0.00008 0.00014 -0.00020 -0.00037 18 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 19 2S -0.00015 0.00002 0.00018 -0.00046 -0.00109 20 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 21 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 22 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 23 3S 0.00137 -0.00033 -0.00117 0.00187 0.00515 24 3PX 0.00023 0.00013 0.00025 -0.00102 -0.00111 25 3PY 0.00063 -0.00016 -0.00082 0.00044 0.00184 26 3PZ -0.00029 -0.00020 -0.00040 -0.00009 -0.00005 27 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 28 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 29 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 30 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 31 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 32 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 33 4 H 1S 0.00002 0.00000 -0.00001 -0.00009 -0.00010 34 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00003 35 5 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 36 2S -0.00005 0.00012 -0.00008 -0.00018 0.00011 37 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 38 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 39 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 40 3S 0.00063 -0.00129 0.00029 0.00046 0.00133 41 3PX -0.00031 0.00051 -0.00030 -0.00004 -0.00070 42 3PY -0.00024 0.00001 -0.00026 0.00012 -0.00044 43 3PZ 0.00023 -0.00030 0.00022 -0.00007 0.00075 44 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 45 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 46 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 47 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 48 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 49 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 50 6 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 51 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 52 7 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 53 2S 0.00006 -0.00014 0.00018 -0.00046 0.00108 54 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 55 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 56 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 57 3S -0.00068 0.00123 -0.00118 0.00188 -0.00514 58 3PX 0.00006 0.00025 0.00025 -0.00103 0.00110 59 3PY 0.00032 -0.00056 0.00082 -0.00045 0.00183 60 3PZ -0.00012 -0.00033 -0.00040 -0.00009 0.00005 61 4XX -0.00001 0.00004 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 0.00021 64 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 65 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 66 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 67 8 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 68 2S -0.00006 0.00011 -0.00027 -0.00006 -0.00003 69 9 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 70 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 71 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 72 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 73 2PZ 0.00002 -0.00006 0.00002 0.00021 -0.00029 74 3S 0.00074 -0.00012 0.00078 -0.00016 -0.00023 75 3PX -0.00011 -0.00006 -0.00010 -0.00062 0.00159 76 3PY -0.00022 0.00032 -0.00001 -0.00020 0.00098 77 3PZ -0.00040 0.00045 -0.00057 -0.00026 0.00039 78 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 79 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 80 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 81 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 82 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 83 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 84 10 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 85 2S 0.00012 -0.00015 0.00017 0.00052 -0.00087 86 11 H 1S -0.00007 0.00009 -0.00008 -0.00003 0.00016 87 2S 0.00005 -0.00047 0.00006 -0.00040 0.00042 88 12 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 89 2S 0.00003 -0.00008 -0.00010 -0.00016 -0.00035 90 2PX -0.00004 0.00002 0.00009 0.00013 0.00014 91 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 92 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 93 3S -0.00031 0.00068 0.00078 -0.00016 0.00023 94 3PX -0.00002 -0.00012 -0.00010 -0.00061 -0.00159 95 3PY -0.00037 0.00013 0.00001 0.00020 0.00098 96 3PZ 0.00054 -0.00026 -0.00057 -0.00026 -0.00039 97 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00011 98 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 99 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 100 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 101 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 102 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 103 13 H 1S -0.00004 0.00000 0.00002 0.00005 0.00012 104 2S -0.00018 0.00007 0.00017 0.00052 0.00087 105 14 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 106 2S -0.00047 -0.00008 0.00006 -0.00040 -0.00042 107 15 C 1S 0.00000 0.00001 -0.00014 0.70311 -0.70143 108 2S 0.00004 0.00026 -0.00042 0.03476 -0.03587 109 2PX 0.00007 -0.00025 -0.00001 -0.00033 0.00027 110 2PY 0.00000 0.00015 0.00013 0.00018 0.00017 111 2PZ -0.00004 0.00018 0.00001 0.00059 -0.00072 112 3S 0.00044 -0.00212 0.00097 -0.00798 0.02200 113 3PX -0.00050 0.00092 -0.00065 -0.00011 -0.00052 114 3PY 0.00009 -0.00071 -0.00051 -0.00065 -0.00572 115 3PZ 0.00047 -0.00077 0.00075 -0.00113 0.00434 116 4XX -0.00005 0.00014 0.00006 -0.00637 0.00606 117 4YY -0.00011 0.00008 -0.00004 -0.00639 0.00571 118 4ZZ -0.00004 0.00006 -0.00005 -0.00632 0.00595 119 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 120 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 121 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 122 16 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 123 2S 0.00008 0.00008 0.00033 0.00145 -0.00017 124 17 C 1S 0.00001 0.00000 -0.00014 0.70106 0.70348 125 2S 0.00024 0.00011 -0.00042 0.03465 0.03597 126 2PX -0.00026 0.00001 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0.01297 0.00156 0.00167 0.00069 0.00466 147 3PX 0.00040 -0.00005 -0.00058 0.00050 0.00092 148 3PY 0.00035 0.00013 -0.00011 -0.00053 0.00056 149 3PZ -0.00014 -0.00001 0.00044 -0.00018 -0.00017 150 4XX -0.00814 -0.00106 -0.00017 -0.00020 -0.00038 151 4YY -0.00822 -0.00113 -0.00050 -0.00007 -0.00044 152 4ZZ -0.00814 -0.00106 -0.00007 -0.00015 -0.00042 153 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 154 4XZ 0.00004 0.00003 0.00018 0.00029 0.00034 155 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 156 20 O 1S -0.13197 0.98390 -0.00008 -0.00005 0.00016 157 2S -0.00335 0.02549 -0.00007 -0.00002 0.00050 158 2PX -0.00003 0.00020 0.00008 -0.00008 0.00004 159 2PY 0.00013 -0.00085 0.00000 -0.00003 -0.00003 160 2PZ 0.00004 -0.00014 -0.00006 0.00006 -0.00002 161 3S -0.00191 0.01292 0.00167 0.00070 -0.00466 162 3PX -0.00015 0.00038 -0.00058 0.00050 -0.00092 163 3PY -0.00004 -0.00037 0.00011 0.00052 0.00056 164 3PZ 0.00003 -0.00014 0.00044 -0.00018 0.00017 165 4XX 0.00112 -0.00813 -0.00017 -0.00020 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0.00815 135 4ZZ -0.00343 136 4XY 0.01082 137 4XZ 0.01094 138 4YZ 0.01430 139 18 H 1S 0.53223 140 2S 0.29826 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93241 144 2PY 0.94934 145 2PZ 1.01546 146 3S 1.02323 147 3PX 0.52032 148 3PY 0.56558 149 3PZ 0.58454 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89917 158 2PX 0.93241 159 2PY 0.94931 160 2PZ 1.01550 161 3S 1.02324 162 3PX 0.52033 163 3PY 0.56556 164 3PZ 0.58458 165 4XX 0.00086 166 4YY -0.00162 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70868 174 2PY 0.51736 175 2PZ 0.73272 176 3S 0.47411 177 3PX 0.23613 178 3PY 0.10667 179 3PZ 0.25032 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926619 0.368703 0.511397 -0.041432 0.551171 -0.050670 2 H 0.368703 0.622247 -0.053715 -0.007466 -0.050677 -0.007451 3 C 0.511397 -0.053715 5.029720 0.363142 -0.044499 0.006254 4 H -0.041432 -0.007466 0.363142 0.610286 0.007152 -0.000136 5 C 0.551171 -0.050677 -0.044499 0.007152 4.926785 0.368705 6 H -0.050670 -0.007451 0.006254 -0.000136 0.368705 0.622236 7 C -0.044483 0.006255 -0.023854 0.000206 0.511323 -0.053713 8 H 0.007152 -0.000136 0.000206 -0.000004 -0.041428 -0.007465 9 C -0.030721 -0.000188 -0.035371 0.005445 -0.021555 0.005455 10 H 0.002115 0.000006 0.002047 -0.000125 -0.006114 -0.000043 11 H 0.000943 0.000016 0.001753 -0.000175 0.003919 -0.000192 12 C -0.021562 0.005456 0.375305 -0.050002 -0.030723 -0.000187 13 H -0.006112 -0.000043 -0.038348 -0.000811 0.002113 0.000006 14 H 0.003918 -0.000192 -0.034008 -0.000702 0.000943 0.000016 15 C -0.032991 -0.000001 -0.011949 0.001868 -0.034476 0.001182 16 H 0.002519 0.000003 0.001796 -0.000049 -0.006345 0.000553 17 C -0.034430 0.001182 0.159119 -0.014276 -0.033010 -0.000002 18 H -0.006343 0.000553 -0.031320 -0.001369 0.002522 0.000003 19 O 0.001071 -0.000032 -0.021076 0.001400 0.000993 0.000002 20 O 0.000993 0.000002 -0.000631 -0.000023 0.001073 -0.000032 21 C -0.000148 0.000000 0.000315 -0.000094 -0.000148 0.000000 22 H 0.000013 0.000000 -0.000132 0.000001 0.000013 0.000000 23 H -0.000070 0.000000 0.000908 0.000011 -0.000070 0.000000 7 8 9 10 11 12 1 C -0.044483 0.007152 -0.030721 0.002115 0.000943 -0.021562 2 H 0.006255 -0.000136 -0.000188 0.000006 0.000016 0.005456 3 C -0.023854 0.000206 -0.035371 0.002047 0.001753 0.375305 4 H 0.000206 -0.000004 0.005445 -0.000125 -0.000175 -0.050002 5 C 0.511323 -0.041428 -0.021555 -0.006114 0.003919 -0.030723 6 H -0.053713 -0.007465 0.005455 -0.000043 -0.000192 -0.000187 7 C 5.029762 0.363140 0.375287 -0.038346 -0.034006 -0.035368 8 H 0.363140 0.610285 -0.049998 -0.000811 -0.000702 0.005444 9 C 0.375287 -0.049998 5.061514 0.372521 0.352026 0.339176 10 H -0.038346 -0.000811 0.372521 0.604326 -0.040772 -0.032921 11 H -0.034006 -0.000702 0.352026 -0.040772 0.608696 -0.030480 12 C -0.035368 0.005444 0.339176 -0.032921 -0.030480 5.061502 13 H 0.002050 -0.000125 -0.032924 -0.013179 0.004662 0.372527 14 H 0.001751 -0.000175 -0.030480 0.004663 -0.014024 0.352017 15 C 0.159175 -0.014286 -0.009666 0.002675 -0.012450 -0.018632 16 H -0.031342 -0.001372 0.001369 -0.000098 0.000687 0.000292 17 C -0.011953 0.001871 -0.018642 0.000377 0.001400 -0.009644 18 H 0.001796 -0.000049 0.000292 0.000006 -0.000069 0.001367 19 O -0.000631 -0.000023 0.001088 -0.000035 -0.000047 -0.007174 20 O -0.021081 0.001400 -0.007170 0.000097 0.016356 0.001087 21 C 0.000315 -0.000094 -0.000418 -0.000022 -0.000779 -0.000420 22 H -0.000132 0.000001 0.000098 -0.000002 0.000316 0.000098 23 H 0.000909 0.000011 0.000555 0.000046 -0.001632 0.000556 13 14 15 16 17 18 1 C -0.006112 0.003918 -0.032991 0.002519 -0.034430 -0.006343 2 H -0.000043 -0.000192 -0.000001 0.000003 0.001182 0.000553 3 C -0.038348 -0.034008 -0.011949 0.001796 0.159119 -0.031320 4 H -0.000811 -0.000702 0.001868 -0.000049 -0.014276 -0.001369 5 C 0.002113 0.000943 -0.034476 -0.006345 -0.033010 0.002522 6 H 0.000006 0.000016 0.001182 0.000553 -0.000002 0.000003 7 C 0.002050 0.001751 0.159175 -0.031342 -0.011953 0.001796 8 H -0.000125 -0.000175 -0.014286 -0.001372 0.001871 -0.000049 9 C -0.032924 -0.030480 -0.009666 0.001369 -0.018642 0.000292 10 H -0.013179 0.004663 0.002675 -0.000098 0.000377 0.000006 11 H 0.004662 -0.014024 -0.012450 0.000687 0.001400 -0.000069 12 C 0.372527 0.352017 -0.018632 0.000292 -0.009644 0.001367 13 H 0.604329 -0.040776 0.000377 0.000006 0.002674 -0.000098 14 H -0.040776 0.608716 0.001400 -0.000069 -0.012459 0.000687 15 C 0.000377 0.001400 4.956516 0.382445 0.452959 -0.039911 16 H 0.000006 -0.000069 0.382445 0.551282 -0.039909 -0.001043 17 C 0.002674 -0.012459 0.452959 -0.039909 4.956483 0.382441 18 H -0.000098 0.000687 -0.039911 -0.001043 0.382441 0.551242 19 O 0.000097 0.016362 -0.032245 0.002415 0.209170 -0.037951 20 O -0.000035 -0.000047 0.209152 -0.037956 -0.032242 0.002415 21 C -0.000022 -0.000780 -0.052130 0.005571 -0.052121 0.005572 22 H -0.000002 0.000316 0.003054 0.000111 0.003053 0.000111 23 H 0.000046 -0.001634 0.005197 -0.000368 0.005198 -0.000368 19 20 21 22 23 1 C 0.001071 0.000993 -0.000148 0.000013 -0.000070 2 H -0.000032 0.000002 0.000000 0.000000 0.000000 3 C -0.021076 -0.000631 0.000315 -0.000132 0.000908 4 H 0.001400 -0.000023 -0.000094 0.000001 0.000011 5 C 0.000993 0.001073 -0.000148 0.000013 -0.000070 6 H 0.000002 -0.000032 0.000000 0.000000 0.000000 7 C -0.000631 -0.021081 0.000315 -0.000132 0.000909 8 H -0.000023 0.001400 -0.000094 0.000001 0.000011 9 C 0.001088 -0.007170 -0.000418 0.000098 0.000555 10 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 11 H -0.000047 0.016356 -0.000779 0.000316 -0.001632 12 C -0.007174 0.001087 -0.000420 0.000098 0.000556 13 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 14 H 0.016362 -0.000047 -0.000780 0.000316 -0.001634 15 C -0.032245 0.209152 -0.052130 0.003054 0.005197 16 H 0.002415 -0.037956 0.005571 0.000111 -0.000368 17 C 0.209170 -0.032242 -0.052121 0.003053 0.005198 18 H -0.037951 0.002415 0.005572 0.000111 -0.000368 19 O 8.238474 -0.040234 0.246427 -0.037525 -0.047731 20 O -0.040234 8.238515 0.246441 -0.037527 -0.047732 21 C 0.246427 0.246441 4.680545 0.364826 0.357232 22 H -0.037525 -0.037527 0.364826 0.610378 -0.062045 23 H -0.047731 -0.047732 0.357232 -0.062045 0.641481 Mulliken charges: 1 1 C -0.107653 2 H 0.115478 3 C -0.157059 4 H 0.127151 5 C -0.107669 6 H 0.115478 7 C -0.157060 8 H 0.127157 9 C -0.277692 10 H 0.143587 11 H 0.144555 12 C -0.277716 13 H 0.143587 14 H 0.144555 15 C 0.082736 16 H 0.169502 17 C 0.082760 18 H 0.169515 19 O -0.492797 20 O -0.492821 21 C 0.199929 22 H 0.154979 23 H 0.149499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007826 3 C -0.029908 5 C 0.007808 7 C -0.029903 9 C 0.010450 12 C 0.010426 15 C 0.252238 17 C 0.252274 19 O -0.492797 20 O -0.492821 21 C 0.504407 APT charges: 1 1 C -0.484296 2 H 0.584570 3 C -0.592929 4 H 0.460211 5 C -0.484347 6 H 0.584569 7 C -0.592965 8 H 0.460219 9 C -0.861216 10 H 0.546140 11 H 0.334947 12 C -0.861212 13 H 0.546151 14 H 0.334906 15 C -0.365267 16 H 0.518007 17 C -0.365173 18 H 0.517962 19 O -0.345464 20 O -0.345499 21 C -0.539867 22 H 0.630579 23 H 0.319973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100274 3 C -0.132718 5 C 0.100222 7 C -0.132747 9 C 0.019871 12 C 0.019845 15 C 0.152740 17 C 0.152790 19 O -0.345464 20 O -0.345499 21 C 0.410685 Electronic spatial extent (au): = 1390.8387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3104 Y= -0.0001 Z= -0.2099 Tot= 0.3747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8578 YY= -66.1588 ZZ= -61.7283 XY= 0.0002 XZ= -2.6009 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2762 YY= -1.5772 ZZ= 2.8533 XY= 0.0002 XZ= -2.6009 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8784 YYY= 0.0012 ZZZ= -2.9503 XYY= 5.2689 XXY= -0.0028 XXZ= 1.4956 XZZ= -3.9434 YZZ= -0.0005 YYZ= -5.0907 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5899 YYYY= -454.7204 ZZZZ= -407.1459 XXXY= 0.0036 XXXZ= -19.5292 YYYX= -0.0018 YYYZ= -0.0010 ZZZX= 0.3718 ZZZY= 0.0021 XXYY= -253.5483 XXZZ= -216.4303 YYZZ= -137.9507 XXYZ= -0.0016 YYXZ= -3.5034 ZZXY= -0.0011 N-N= 6.604930386060D+02 E-N=-2.486040045605D+03 KE= 4.958094421903D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170439 29.026875 2 O -19.170425 29.026924 3 O -10.293254 15.889667 4 O -10.241242 15.882511 5 O -10.240715 15.893947 6 O -10.188200 15.891280 7 O -10.188173 15.885206 8 O -10.180505 15.882655 9 O -10.180309 15.889292 10 O -10.166793 15.876189 11 O -10.166281 15.886105 12 O -1.088070 2.283557 13 O -0.999383 2.767629 14 O -0.835083 1.394709 15 O -0.760557 1.677528 16 O -0.734134 1.497480 17 O -0.732312 1.513681 18 O -0.641314 1.900744 19 O -0.612375 1.610880 20 O -0.599428 1.542368 21 O -0.587121 1.401538 22 O -0.527542 1.247144 23 O -0.511450 1.103899 24 O -0.493560 1.049559 25 O -0.470951 1.359551 26 O -0.443155 1.027792 27 O -0.442931 1.608571 28 O -0.434991 1.690049 29 O -0.406473 1.392577 30 O -0.399566 1.219061 31 O -0.388386 1.811940 32 O -0.385876 1.223220 33 O -0.372177 1.422811 34 O -0.355788 1.384997 35 O -0.347157 2.473992 36 O -0.324459 1.482226 37 O -0.317520 1.405716 38 O -0.313651 1.774028 39 O -0.279436 1.502728 40 O -0.202595 1.352099 41 O -0.183880 1.751992 42 V 0.000734 1.510774 43 V 0.017747 1.637692 44 V 0.080535 0.954759 45 V 0.107048 1.041217 46 V 0.113919 1.991239 47 V 0.120987 0.961837 48 V 0.125974 1.514162 49 V 0.132783 1.334257 50 V 0.144513 1.274053 51 V 0.146387 1.254297 52 V 0.164469 1.925020 53 V 0.168396 1.646659 54 V 0.175845 1.299148 55 V 0.191580 1.262885 56 V 0.192287 1.997597 57 V 0.203078 1.233103 58 V 0.228764 1.228882 59 V 0.235374 1.167256 60 V 0.242938 1.427132 61 V 0.252973 1.464726 62 V 0.309584 1.689262 63 V 0.313849 1.508022 64 V 0.327886 1.919205 65 V 0.358484 2.545322 66 V 0.437474 1.981468 67 V 0.471553 1.808785 68 V 0.475910 1.813607 69 V 0.493245 1.677284 70 V 0.513319 2.067423 71 V 0.522679 1.954732 72 V 0.542352 2.476037 73 V 0.544421 1.920878 74 V 0.552831 1.951704 75 V 0.561824 2.277029 76 V 0.574673 2.142367 77 V 0.605499 2.269664 78 V 0.618996 1.980528 79 V 0.636771 1.989861 80 V 0.646221 2.490608 81 V 0.677817 2.473504 82 V 0.688270 2.500674 83 V 0.708616 2.479206 84 V 0.722639 2.481006 85 V 0.745055 2.569208 86 V 0.771356 2.526440 87 V 0.778573 2.228664 88 V 0.801060 2.668565 89 V 0.807658 2.458879 90 V 0.816147 2.575370 91 V 0.834046 2.514420 92 V 0.850859 2.703765 93 V 0.851664 2.260983 94 V 0.856990 2.778668 95 V 0.881762 2.806175 96 V 0.882715 2.627002 97 V 0.888649 2.727575 98 V 0.893913 2.460819 99 V 0.896012 2.577732 100 V 0.913999 2.683343 101 V 0.924714 2.583980 102 V 0.941919 2.582414 103 V 0.952608 2.695601 104 V 1.007923 2.239696 105 V 1.014822 2.432007 106 V 1.026743 2.835765 107 V 1.038009 2.336764 108 V 1.097703 3.176050 109 V 1.098686 2.941559 110 V 1.129618 2.461315 111 V 1.187426 2.701414 112 V 1.188667 3.037276 113 V 1.223285 2.411601 114 V 1.236773 2.496413 115 V 1.281802 2.619777 116 V 1.292338 2.575700 117 V 1.378415 2.658475 118 V 1.379633 2.833309 119 V 1.428287 2.612405 120 V 1.444494 2.590162 121 V 1.451027 2.633020 122 V 1.482589 2.611933 123 V 1.502805 2.854327 124 V 1.518740 2.815052 125 V 1.531067 2.760479 126 V 1.622105 2.793455 127 V 1.647104 2.765025 128 V 1.665561 2.877731 129 V 1.713872 2.911162 130 V 1.736642 2.905667 131 V 1.771989 2.929517 132 V 1.775580 3.074897 133 V 1.795626 3.099256 134 V 1.855929 3.224015 135 V 1.862783 3.107654 136 V 1.899398 3.317355 137 V 1.915613 3.229701 138 V 1.931431 3.860284 139 V 1.969225 3.391416 140 V 1.987802 3.402612 141 V 1.993953 3.617314 142 V 2.005352 3.415534 143 V 2.027546 3.666101 144 V 2.032418 3.533194 145 V 2.057486 3.452198 146 V 2.104198 3.470980 147 V 2.128635 3.540893 148 V 2.158756 3.709501 149 V 2.163811 3.695993 150 V 2.218030 3.479217 151 V 2.240116 3.497951 152 V 2.258265 3.596290 153 V 2.270198 3.522992 154 V 2.304365 3.965326 155 V 2.314273 3.629678 156 V 2.320754 3.612401 157 V 2.385428 3.744553 158 V 2.409829 3.825971 159 V 2.411503 3.714470 160 V 2.445110 3.898480 161 V 2.457690 3.856376 162 V 2.484103 3.901036 163 V 2.525449 3.951458 164 V 2.547630 4.030079 165 V 2.595627 4.300142 166 V 2.629201 4.422994 167 V 2.673308 4.227669 168 V 2.691279 4.250912 169 V 2.698567 4.367732 170 V 2.704145 4.335405 171 V 2.737017 4.261365 172 V 2.756536 4.301603 173 V 2.833998 4.415728 174 V 2.849199 4.641359 175 V 2.859950 4.635442 176 V 2.945394 4.770593 177 V 3.118526 4.888242 178 V 3.142384 4.867345 179 V 4.014552 10.856315 180 V 4.145384 10.684755 181 V 4.149620 10.153376 182 V 4.251751 10.325618 183 V 4.276318 10.302822 184 V 4.373830 10.564929 185 V 4.412381 10.414696 186 V 4.467996 10.422235 187 V 4.512082 10.458710 188 V 4.677919 10.784277 189 V 4.941022 11.865148 Total kinetic energy from orbitals= 4.958094421903D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.525 0.006 175.143 -1.189 -0.003 128.424 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 -0.018777252 -0.018692878 0.000410616 2 1 0.000354194 0.000820978 -0.002241441 3 6 0.019824401 -0.001085306 -0.007011186 4 1 -0.004469835 0.000259499 0.000202718 5 6 -0.018756040 0.018669872 0.000436461 6 1 0.000351401 -0.000822233 -0.002244206 7 6 0.019801973 0.001104015 -0.007041056 8 1 -0.004470215 -0.000258047 0.000204900 9 6 0.000890997 -0.008982646 0.012541523 10 1 0.004648695 0.001710906 -0.004546928 11 1 -0.008483033 0.000240253 -0.003088606 12 6 0.000894631 0.008983319 0.012537862 13 1 0.004647565 -0.001710559 -0.004546271 14 1 -0.008484857 -0.000240131 -0.003086117 15 6 0.001340759 -0.021223090 0.022368164 16 1 0.003591808 0.005363988 -0.009560734 17 6 0.001337406 0.021227628 0.022374423 18 1 0.003598298 -0.005363247 -0.009565170 19 8 0.007541926 -0.017451017 -0.001531791 20 8 0.007538688 0.017451090 -0.001531142 21 6 -0.021049576 -0.000003863 -0.021550539 22 1 0.000675604 0.000001241 0.008315348 23 1 0.007452462 0.000000228 -0.001846827 ------------------------------------------------------------------- Cartesian Forces: Max 0.022374423 RMS 0.010077397 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015341582 RMS 0.003645153 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 0.00370 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 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40717 0.40995 0.43346 Eigenvectors required to have negative eigenvalues: R11 R6 D77 D79 D82 1 0.55213 0.55198 -0.18644 0.18643 0.13884 D86 R20 D75 D73 D33 1 -0.13880 -0.13840 -0.11767 0.11767 -0.11477 RFO step: Lambda0=4.434354920D-03 Lambda=-1.42237228D-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)= 0.03191075 RMS(Int)= 0.00050416 Iteration 2 RMS(Cart)= 0.00052610 RMS(Int)= 0.00021431 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021431 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 2.62791 0.01534 0.00000 -0.00355 -0.00379 2.62412 R3 2.65757 -0.01366 0.00000 -0.00166 -0.00218 2.65539 R4 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R5 2.84863 0.00304 0.00000 0.00834 0.00846 2.85709 R6 4.05280 0.00079 0.00000 0.17507 0.17523 4.22803 R7 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R8 2.62803 0.01531 0.00000 -0.00361 -0.00386 2.62417 R9 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R10 2.84865 0.00305 0.00000 0.00834 0.00846 2.85711 R11 4.05208 0.00079 0.00000 0.17516 0.17533 4.22741 R12 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R13 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R14 2.91200 0.00339 0.00000 0.02076 0.02069 2.93269 R15 4.29232 0.00202 0.00000 0.05762 0.05768 4.35000 R16 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R17 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R18 4.29186 0.00202 0.00000 0.05763 0.05770 4.34955 R19 2.02849 0.00229 0.00000 0.00378 0.00378 2.03227 R20 2.64727 0.00405 0.00000 -0.01758 -0.01704 2.63023 R21 2.66905 -0.00857 0.00000 -0.02611 -0.02631 2.64274 R22 2.02847 0.00229 0.00000 0.00378 0.00378 2.03225 R23 2.66898 -0.00857 0.00000 -0.02610 -0.02630 2.64268 R24 2.74460 -0.01322 0.00000 -0.03748 -0.03753 2.70707 R25 2.74457 -0.01322 0.00000 -0.03747 -0.03752 2.70705 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 A1 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A2 2.09697 -0.00005 0.00000 -0.00220 -0.00236 2.09461 A3 2.05851 -0.00022 0.00000 0.00588 0.00564 2.06416 A4 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09359 A5 2.09768 -0.00051 0.00000 0.00063 0.00113 2.09881 A6 1.66897 0.00668 0.00000 0.03129 0.03106 1.70003 A7 2.00367 0.00024 0.00000 0.01006 0.01001 2.01369 A8 1.71090 0.00004 0.00000 0.00503 0.00553 1.71643 A9 1.69704 -0.00309 0.00000 -0.03396 -0.03403 1.66301 A10 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A11 2.05847 -0.00022 0.00000 0.00589 0.00565 2.06412 A12 2.11454 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A13 2.10635 -0.00135 0.00000 -0.01237 -0.01279 2.09356 A14 2.09760 -0.00051 0.00000 0.00064 0.00115 2.09874 A15 1.66912 0.00668 0.00000 0.03128 0.03105 1.70016 A16 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A17 1.71088 0.00004 0.00000 0.00502 0.00552 1.71640 A18 1.69719 -0.00309 0.00000 -0.03398 -0.03405 1.66314 A19 1.88375 0.00038 0.00000 -0.00510 -0.00513 1.87861 A20 1.91821 -0.00015 0.00000 0.00339 0.00378 1.92198 A21 1.96885 -0.00115 0.00000 -0.00094 -0.00130 1.96755 A22 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A23 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A24 1.93015 0.00093 0.00000 0.00724 0.00705 1.93721 A25 2.14652 -0.00067 0.00000 0.00472 0.00486 2.15138 A26 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96756 A27 1.88377 0.00038 0.00000 -0.00509 -0.00513 1.87864 A28 1.91818 -0.00015 0.00000 0.00339 0.00378 1.92196 A29 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90925 A30 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A31 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A32 2.14673 -0.00067 0.00000 0.00471 0.00485 2.15158 A33 1.53307 0.00303 0.00000 0.00494 0.00428 1.53735 A34 1.88096 -0.00063 0.00000 -0.00869 -0.00863 1.87232 A35 1.79126 0.00538 0.00000 0.01993 0.01977 1.81103 A36 2.30110 -0.00510 0.00000 -0.03758 -0.03738 2.26372 A37 1.94092 0.00391 0.00000 0.03389 0.03379 1.97471 A38 1.90595 -0.00243 0.00000 -0.00154 -0.00169 1.90426 A39 1.88082 -0.00063 0.00000 -0.00867 -0.00862 1.87221 A40 1.53278 0.00303 0.00000 0.00500 0.00434 1.53712 A41 1.79117 0.00538 0.00000 0.01994 0.01979 1.81096 A42 2.30123 -0.00511 0.00000 -0.03761 -0.03741 2.26382 A43 1.90601 -0.00242 0.00000 -0.00155 -0.00170 1.90431 A44 1.94102 0.00391 0.00000 0.03387 0.03377 1.97480 A45 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A46 1.87453 0.00012 0.00000 -0.00452 -0.00452 1.87001 A47 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A48 1.88854 0.00115 0.00000 0.01768 0.01732 1.90586 A49 1.89786 -0.00030 0.00000 0.00782 0.00758 1.90545 A50 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A51 1.89788 -0.00031 0.00000 0.00782 0.00758 1.90546 A52 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A53 1.07241 -0.00008 0.00000 -0.00572 -0.00590 1.06651 A54 1.81204 -0.00011 0.00000 -0.00100 -0.00102 1.81101 A55 1.81205 -0.00011 0.00000 -0.00100 -0.00102 1.81103 D1 -0.01399 0.00297 0.00000 0.04318 0.04305 0.02906 D2 2.69903 -0.00134 0.00000 0.04103 0.04101 2.74004 D3 -1.80827 -0.00098 0.00000 0.02039 0.02025 -1.78802 D4 2.95419 0.00061 0.00000 0.01161 0.01132 2.96552 D5 -0.61597 -0.00369 0.00000 0.00946 0.00928 -0.60669 D6 1.15992 -0.00333 0.00000 -0.01117 -0.01148 1.14844 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.96995 -0.00234 0.00000 -0.03189 -0.03216 2.93779 D9 -2.97001 0.00234 0.00000 0.03191 0.03217 -2.93783 D10 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D11 0.58671 0.00322 0.00000 -0.01123 -0.01104 0.57567 D12 -1.52851 0.00320 0.00000 -0.00298 -0.00294 -1.53145 D13 2.74948 0.00349 0.00000 0.00006 0.00007 2.74955 D14 -2.95953 -0.00120 0.00000 -0.01838 -0.01823 -2.97776 D15 1.20844 -0.00123 0.00000 -0.01013 -0.01013 1.19831 D16 -0.79676 -0.00094 0.00000 -0.00709 -0.00712 -0.80388 D17 -1.17335 -0.00265 0.00000 -0.02741 -0.02698 -1.20033 D18 2.99462 -0.00267 0.00000 -0.01915 -0.01888 2.97574 D19 0.98941 -0.00238 0.00000 -0.01612 -0.01586 0.97355 D20 -1.01693 0.00249 0.00000 0.01742 0.01717 -0.99976 D21 1.31386 -0.00195 0.00000 -0.02335 -0.02342 1.29044 D22 -3.02754 0.00299 0.00000 0.01345 0.01351 -3.01404 D23 3.13475 0.00234 0.00000 0.02201 0.02170 -3.12674 D24 -0.81765 -0.00210 0.00000 -0.01877 -0.01889 -0.83654 D25 1.12414 0.00284 0.00000 0.01803 0.01803 1.14217 D26 1.10285 0.00276 0.00000 0.01805 0.01765 1.12051 D27 -2.84954 -0.00168 0.00000 -0.02273 -0.02293 -2.87248 D28 -0.90775 0.00326 0.00000 0.01408 0.01399 -0.89377 D29 -2.95433 -0.00061 0.00000 -0.01158 -0.01129 -2.96562 D30 0.61614 0.00369 0.00000 -0.00948 -0.00930 0.60684 D31 -1.16000 0.00334 0.00000 0.01118 0.01149 -1.14852 D32 0.01381 -0.00297 0.00000 -0.04315 -0.04302 -0.02921 D33 -2.69890 0.00134 0.00000 -0.04105 -0.04103 -2.73993 D34 1.80814 0.00098 0.00000 -0.02038 -0.02024 1.78790 D35 1.52818 -0.00320 0.00000 0.00299 0.00295 1.53113 D36 -2.74979 -0.00349 0.00000 -0.00005 -0.00006 -2.74985 D37 -0.58702 -0.00322 0.00000 0.01124 0.01106 -0.57596 D38 -1.20847 0.00123 0.00000 0.01010 0.01010 -1.19837 D39 0.79675 0.00094 0.00000 0.00706 0.00709 0.80383 D40 2.95952 0.00120 0.00000 0.01835 0.01820 2.97772 D41 -2.99470 0.00267 0.00000 0.01915 0.01887 -2.97583 D42 -0.98948 0.00238 0.00000 0.01611 0.01586 -0.97362 D43 1.17329 0.00265 0.00000 0.02740 0.02697 1.20026 D44 -1.31398 0.00196 0.00000 0.02337 0.02344 -1.29055 D45 1.01681 -0.00248 0.00000 -0.01740 -0.01715 0.99966 D46 3.02745 -0.00298 0.00000 -0.01343 -0.01349 3.01396 D47 0.81751 0.00211 0.00000 0.01880 0.01892 0.83643 D48 -3.13488 -0.00233 0.00000 -0.02198 -0.02167 3.12664 D49 -1.12425 -0.00283 0.00000 -0.01801 -0.01800 -1.14226 D50 2.84944 0.00168 0.00000 0.02274 0.02294 2.87238 D51 -1.10295 -0.00276 0.00000 -0.01804 -0.01765 -1.12059 D52 0.90768 -0.00326 0.00000 -0.01407 -0.01398 0.89370 D53 1.72166 -0.00041 0.00000 0.02540 0.02542 1.74708 D54 -2.53239 -0.00023 0.00000 0.02017 0.02026 -2.51213 D55 -0.46347 0.00052 0.00000 0.01905 0.01930 -0.44416 D56 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D57 2.09912 -0.00001 0.00000 -0.00939 -0.00943 2.08969 D58 -2.15596 0.00034 0.00000 -0.00921 -0.00937 -2.16533 D59 -2.09871 0.00001 0.00000 0.00936 0.00941 -2.08930 D60 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D61 2.02832 0.00035 0.00000 0.00016 0.00006 2.02838 D62 2.15636 -0.00034 0.00000 0.00919 0.00934 2.16570 D63 -2.02789 -0.00035 0.00000 -0.00019 -0.00008 -2.02797 D64 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D65 0.50836 -0.00079 0.00000 -0.02370 -0.02383 0.48453 D66 -1.20919 -0.00071 0.00000 -0.02210 -0.02220 -1.23138 D67 -1.72189 0.00041 0.00000 -0.02538 -0.02540 -1.74729 D68 0.46325 -0.00052 0.00000 -0.01904 -0.01929 0.44396 D69 2.53216 0.00023 0.00000 -0.02016 -0.02025 2.51191 D70 -0.50828 0.00079 0.00000 0.02370 0.02383 -0.48445 D71 1.20925 0.00071 0.00000 0.02209 0.02219 1.23144 D72 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D73 -1.80628 -0.00098 0.00000 0.02188 0.02157 -1.78470 D74 1.93342 0.00478 0.00000 0.01813 0.01787 1.95129 D75 1.80688 0.00098 0.00000 -0.02200 -0.02168 1.78520 D76 0.00054 0.00000 0.00000 -0.00011 -0.00011 0.00043 D77 -2.54295 0.00576 0.00000 -0.00387 -0.00381 -2.54675 D78 -1.93343 -0.00478 0.00000 -0.01810 -0.01785 -1.95129 D79 2.54341 -0.00576 0.00000 0.00378 0.00372 2.54713 D80 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00005 D81 -1.95630 -0.00009 0.00000 0.01348 0.01345 -1.94285 D82 2.71057 -0.00651 0.00000 -0.00810 -0.00835 2.70223 D83 0.03614 0.00082 0.00000 0.01263 0.01254 0.04869 D84 1.95626 0.00008 0.00000 -0.01349 -0.01346 1.94279 D85 -0.03602 -0.00082 0.00000 -0.01267 -0.01258 -0.04860 D86 -2.71095 0.00651 0.00000 0.00815 0.00840 -2.70255 D87 0.05706 0.00152 0.00000 0.02047 0.02051 0.07757 D88 2.08551 0.00575 0.00000 0.05533 0.05565 2.14115 D89 -1.98697 -0.00038 0.00000 0.00158 0.00167 -1.98530 D90 -0.05711 -0.00152 0.00000 -0.02046 -0.02050 -0.07760 D91 -2.08555 -0.00575 0.00000 -0.05531 -0.05563 -2.14118 D92 1.98691 0.00038 0.00000 -0.00156 -0.00165 1.98526 D93 1.56451 0.00246 0.00000 0.00747 0.00742 1.57192 D94 0.45646 0.00257 0.00000 0.01373 0.01387 0.47033 D95 -0.45637 -0.00257 0.00000 -0.01372 -0.01387 -0.47023 D96 -1.56442 -0.00246 0.00000 -0.00746 -0.00741 -1.57183 D97 -2.58754 -0.00006 0.00000 -0.00313 -0.00322 -2.59076 D98 2.58760 0.00006 0.00000 0.00313 0.00323 2.59083 Item Value Threshold Converged? Maximum Force 0.015342 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121715 0.001800 NO RMS Displacement 0.031913 0.001200 NO Predicted change in Energy=-4.919485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072575 0.702500 -0.677865 2 1 0 -2.656861 1.246286 -1.416120 3 6 0 -1.135279 1.360206 0.107743 4 1 0 -0.999311 2.436017 0.006071 5 6 0 -2.072484 -0.702669 -0.677850 6 1 0 -2.656690 -1.246558 -1.416087 7 6 0 -1.135034 -1.360210 0.107760 8 1 0 -0.998996 -2.436022 0.006176 9 6 0 -0.709936 -0.775909 1.435833 10 1 0 -1.412902 -1.141929 2.202123 11 1 0 0.275737 -1.170025 1.724570 12 6 0 -0.709944 0.776006 1.435775 13 1 0 -1.412755 1.142072 2.202187 14 1 0 0.275779 1.170166 1.724289 15 6 0 0.689453 -0.696006 -1.003305 16 1 0 0.419279 -1.383076 -1.785285 17 6 0 0.689465 0.695852 -1.003474 18 1 0 0.418990 1.382815 -1.785433 19 8 0 1.746711 1.153743 -0.210869 20 8 0 1.746774 -1.153661 -0.210615 21 6 0 2.384149 0.000113 0.350312 22 1 0 3.445352 0.000117 0.066906 23 1 0 2.237055 0.000235 1.437220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087250 0.000000 3 C 1.388625 2.156467 0.000000 4 H 2.150522 2.487079 1.089125 0.000000 5 C 1.405170 2.164478 2.398117 3.386857 0.000000 6 H 2.164484 2.492844 3.381119 4.281448 1.087246 7 C 2.398117 3.381123 2.720416 3.800013 1.388653 8 H 3.386858 4.281452 3.800030 4.872038 2.150530 9 C 2.917225 4.001678 2.551025 3.527665 2.515862 10 H 3.483019 4.510287 3.274779 4.218459 2.987012 11 H 3.846117 4.929770 3.317705 4.193152 3.391783 12 C 2.515878 3.484962 1.511909 2.209846 2.917261 13 H 2.987187 3.827637 2.123976 2.582277 3.483235 14 H 3.391729 4.297481 2.154164 2.486062 3.846054 15 C 3.112961 3.891110 2.965144 3.698693 2.781054 16 H 3.432978 4.063553 3.677743 4.450485 2.810382 17 C 2.781174 3.416307 2.237378 2.626655 3.112918 18 H 2.810236 3.100950 2.449566 2.516008 3.432700 19 O 3.874100 4.566470 2.906889 3.038408 4.272071 20 O 4.272129 5.158003 3.837591 4.524790 3.874073 21 C 4.627406 5.484981 3.780882 4.183292 4.627375 22 H 5.612089 6.402290 4.778461 5.068761 5.612048 23 H 4.851770 5.800397 3.871649 4.295961 4.851775 6 7 8 9 10 6 H 0.000000 7 C 2.156494 0.000000 8 H 2.487088 1.089126 0.000000 9 C 3.484941 1.511917 2.209853 0.000000 10 H 3.827453 2.123961 2.582281 1.102421 0.000000 11 H 4.297524 2.154187 2.486075 1.100113 1.755092 12 C 4.001713 2.551028 3.527666 1.551915 2.181723 13 H 4.510525 3.274930 4.218580 2.181720 2.284001 14 H 4.929695 3.317584 4.193037 2.200466 2.902714 15 C 3.416163 2.237049 2.626322 2.813195 3.859211 16 H 3.101053 2.449496 2.515856 3.466897 4.394822 17 C 3.891011 2.964968 3.698504 3.174055 4.251263 18 H 4.063229 3.677412 4.450175 4.038702 5.062683 19 O 5.157901 3.837440 4.524647 3.531331 4.590838 20 O 4.566431 2.906690 3.038207 2.981428 3.975550 21 C 5.484926 3.780736 4.183163 3.369559 4.376193 22 H 6.402217 4.778294 5.068598 4.443264 5.428264 23 H 5.800396 3.871596 4.295958 3.047483 3.900230 11 12 13 14 15 11 H 0.000000 12 C 2.200457 0.000000 13 H 2.902571 1.102422 0.000000 14 H 2.340192 1.100115 1.755085 0.000000 15 C 2.799493 3.173995 4.251234 3.330690 0.000000 16 H 3.519244 4.038813 5.062870 4.342436 1.075431 17 C 3.330900 2.813309 3.859366 2.799429 1.391858 18 H 4.342538 3.466827 4.394810 3.519073 2.237492 19 O 3.362974 2.981489 3.975576 2.430792 2.273174 20 O 2.430877 3.531244 4.590711 3.362716 1.398476 21 C 2.775466 3.369518 4.376071 2.775260 2.277906 22 H 3.763448 4.443230 5.428139 3.763261 3.037255 23 H 2.301922 3.047396 3.900010 2.301684 2.972538 16 17 18 19 20 16 H 0.000000 17 C 2.237447 0.000000 18 H 2.765891 1.075422 0.000000 19 O 3.267463 1.398448 2.072334 0.000000 20 O 2.072308 2.273154 3.267533 2.307404 0.000000 21 C 3.214763 2.277881 3.214828 1.432520 1.432508 22 H 3.808011 3.037215 3.808133 2.072051 2.072049 23 H 3.949987 2.972525 3.949985 2.070560 2.070558 21 22 23 21 C 0.000000 22 H 1.098394 0.000000 23 H 1.096817 1.826949 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 2.068063 -0.702519 -0.708267 2 1 0 2.641650 -1.246309 -1.454861 3 6 0 1.142172 -1.360216 0.090758 4 1 0 1.004743 -2.436026 -0.008946 5 6 0 2.067986 0.702651 -0.708248 6 1 0 2.641504 1.246535 -1.454821 7 6 0 1.141955 1.360199 0.090785 8 1 0 1.004478 2.436013 -0.008827 9 6 0 0.736023 0.775900 1.424841 10 1 0 1.449956 1.141911 2.180928 11 1 0 -0.245385 1.170025 1.727746 12 6 0 0.736015 -0.776016 1.424780 13 1 0 1.449788 -1.142090 2.180989 14 1 0 -0.245454 -1.170167 1.727461 15 6 0 -0.698352 0.696015 -0.993889 16 1 0 -0.439462 1.383084 -1.779677 17 6 0 -0.698381 -0.695843 -0.994060 18 1 0 -0.439203 -1.382806 -1.779835 19 8 0 -1.744106 -1.153725 -0.186311 20 8 0 -1.744143 1.153679 -0.186052 21 6 0 -2.373384 -0.000089 0.383995 22 1 0 -3.438558 -0.000082 0.115902 23 1 0 -2.210650 -0.000215 1.468672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063402 1.0592313 0.9899768 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 656.3020667107 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000001 -0.006236 0.000005 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=164757679. 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) = -500.486813063 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.008265185 -0.006053439 0.001190172 2 1 0.000582350 0.000240019 -0.001145751 3 6 0.008653134 -0.000584242 -0.003665829 4 1 -0.002390643 0.000227119 0.000482572 5 6 -0.008258224 0.006045590 0.001197852 6 1 0.000581376 -0.000240295 -0.001146793 7 6 0.008644401 0.000589521 -0.003674578 8 1 -0.002390027 -0.000226732 0.000483714 9 6 -0.000206503 -0.002876825 0.004858188 10 1 0.001507505 0.000582147 -0.001408621 11 1 -0.003324810 -0.000540174 -0.001799043 12 6 -0.000205363 0.002877420 0.004856715 13 1 0.001506960 -0.000581874 -0.001408630 14 1 -0.003325935 0.000539984 -0.001797757 15 6 -0.000815391 -0.009555404 0.009119603 16 1 0.001632833 0.002790834 -0.004253044 17 6 -0.000823010 0.009557953 0.009125267 18 1 0.001639091 -0.002790596 -0.004255527 19 8 0.004064758 -0.005748208 -0.001401200 20 8 0.004063390 0.005747756 -0.001400602 21 6 -0.007252879 -0.000001358 -0.007835257 22 1 0.000425284 0.000000517 0.003741422 23 1 0.003956887 0.000000286 0.000137128 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557953 RMS 0.004103459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762099 RMS 0.001409267 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 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18900 0.23090 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40713 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R11 R6 D77 D79 D82 1 -0.55584 -0.55571 0.18265 -0.18265 -0.14313 D86 R20 D73 D75 D33 1 0.14310 0.13456 -0.11440 0.11439 0.11014 RFO step: Lambda0=7.673893133D-04 Lambda=-3.69077834D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753017 RMS(Int)= 0.00035373 Iteration 2 RMS(Cart)= 0.00034755 RMS(Int)= 0.00016667 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016667 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 2.62412 0.00576 0.00000 -0.00472 -0.00485 2.61927 R3 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R4 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R5 2.85709 0.00125 0.00000 0.00509 0.00514 2.86223 R6 4.22803 0.00083 0.00000 0.12819 0.12833 4.35636 R7 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R8 2.62417 0.00575 0.00000 -0.00477 -0.00490 2.61927 R9 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85711 0.00125 0.00000 0.00508 0.00512 2.86223 R11 4.22741 0.00083 0.00000 0.12856 0.12870 4.35611 R12 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R13 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R14 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R15 4.35000 0.00153 0.00000 0.07379 0.07379 4.42379 R16 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R17 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R18 4.34955 0.00153 0.00000 0.07386 0.07386 4.42341 R19 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R20 2.63023 0.00241 0.00000 -0.00819 -0.00777 2.62246 R21 2.64274 -0.00220 0.00000 -0.01148 -0.01148 2.63126 R22 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R23 2.64268 -0.00220 0.00000 -0.01144 -0.01144 2.63125 R24 2.70707 -0.00402 0.00000 -0.01496 -0.01508 2.69199 R25 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69199 R26 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 A1 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A2 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A3 2.06416 -0.00015 0.00000 0.00345 0.00333 2.06748 A4 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A5 2.09881 -0.00030 0.00000 0.00093 0.00116 2.09997 A6 1.70003 0.00292 0.00000 0.02263 0.02251 1.72254 A7 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A8 1.71643 0.00018 0.00000 0.01636 0.01659 1.73302 A9 1.66301 -0.00130 0.00000 -0.02531 -0.02528 1.63773 A10 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A11 2.06412 -0.00015 0.00000 0.00347 0.00335 2.06747 A12 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A13 2.09356 -0.00069 0.00000 -0.01168 -0.01210 2.08146 A14 2.09874 -0.00030 0.00000 0.00096 0.00120 2.09994 A15 1.70016 0.00292 0.00000 0.02256 0.02243 1.72260 A16 2.01368 0.00020 0.00000 0.00482 0.00492 2.01861 A17 1.71640 0.00018 0.00000 0.01635 0.01657 1.73297 A18 1.66314 -0.00130 0.00000 -0.02538 -0.02534 1.63780 A19 1.87861 0.00009 0.00000 -0.00033 -0.00036 1.87825 A20 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A21 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A22 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A23 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A24 1.93721 0.00030 0.00000 0.01025 0.01012 1.94732 A25 2.15138 0.00000 0.00000 0.00513 0.00495 2.15633 A26 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A27 1.87864 0.00009 0.00000 -0.00033 -0.00037 1.87827 A28 1.92196 -0.00001 0.00000 -0.00741 -0.00716 1.91480 A29 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90710 A30 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A31 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A32 2.15158 0.00000 0.00000 0.00509 0.00491 2.15649 A33 1.53735 0.00144 0.00000 0.00824 0.00774 1.54509 A34 1.87232 -0.00033 0.00000 -0.00657 -0.00655 1.86577 A35 1.81103 0.00234 0.00000 0.03135 0.03127 1.84231 A36 2.26372 -0.00235 0.00000 -0.03649 -0.03631 2.22742 A37 1.97471 0.00161 0.00000 0.02150 0.02102 1.99573 A38 1.90426 -0.00096 0.00000 -0.00061 -0.00085 1.90341 A39 1.87221 -0.00033 0.00000 -0.00649 -0.00647 1.86574 A40 1.53712 0.00144 0.00000 0.00841 0.00792 1.54504 A41 1.81096 0.00234 0.00000 0.03140 0.03132 1.84229 A42 2.26382 -0.00235 0.00000 -0.03656 -0.03638 2.22744 A43 1.90431 -0.00096 0.00000 -0.00065 -0.00089 1.90342 A44 1.97480 0.00161 0.00000 0.02145 0.02096 1.99575 A45 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 A46 1.87001 0.00008 0.00000 -0.00301 -0.00317 1.86684 A47 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A48 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A49 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A50 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A51 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A52 1.96628 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A53 1.06651 -0.00019 0.00000 -0.00781 -0.00789 1.05861 A54 1.81101 -0.00015 0.00000 -0.00275 -0.00274 1.80827 A55 1.81103 -0.00015 0.00000 -0.00276 -0.00276 1.80827 D1 0.02906 0.00160 0.00000 0.05923 0.05905 0.08811 D2 2.74004 -0.00045 0.00000 0.04461 0.04459 2.78463 D3 -1.78802 -0.00026 0.00000 0.02888 0.02886 -1.75915 D4 2.96552 0.00042 0.00000 0.02222 0.02194 2.98745 D5 -0.60669 -0.00163 0.00000 0.00760 0.00748 -0.59921 D6 1.14844 -0.00144 0.00000 -0.00814 -0.00825 1.14019 D7 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 D8 2.93779 -0.00118 0.00000 -0.03710 -0.03726 2.90054 D9 -2.93783 0.00118 0.00000 0.03716 0.03732 -2.90052 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 0.57567 0.00147 0.00000 -0.00833 -0.00821 0.56745 D12 -1.53145 0.00147 0.00000 -0.00513 -0.00508 -1.53653 D13 2.74955 0.00157 0.00000 -0.00065 -0.00066 2.74889 D14 -2.97776 -0.00069 0.00000 -0.02618 -0.02617 -3.00394 D15 1.19831 -0.00070 0.00000 -0.02298 -0.02304 1.17527 D16 -0.80388 -0.00059 0.00000 -0.01850 -0.01862 -0.82250 D17 -1.20033 -0.00110 0.00000 -0.01962 -0.01940 -1.21974 D18 2.97574 -0.00111 0.00000 -0.01642 -0.01627 2.95947 D19 0.97355 -0.00100 0.00000 -0.01193 -0.01185 0.96170 D20 -0.99976 0.00104 0.00000 0.01177 0.01163 -0.98813 D21 1.29044 -0.00100 0.00000 -0.02566 -0.02571 1.26473 D22 -3.01404 0.00118 0.00000 0.00076 0.00085 -3.01319 D23 -3.12674 0.00097 0.00000 0.01420 0.01387 -3.11287 D24 -0.83654 -0.00107 0.00000 -0.02323 -0.02347 -0.86001 D25 1.14217 0.00111 0.00000 0.00319 0.00309 1.14526 D26 1.12051 0.00101 0.00000 0.01169 0.01145 1.13196 D27 -2.87248 -0.00103 0.00000 -0.02574 -0.02589 -2.89836 D28 -0.89377 0.00115 0.00000 0.00068 0.00067 -0.89310 D29 -2.96562 -0.00042 0.00000 -0.02214 -0.02186 -2.98748 D30 0.60684 0.00163 0.00000 -0.00769 -0.00757 0.59927 D31 -1.14852 0.00144 0.00000 0.00816 0.00827 -1.14025 D32 -0.02921 -0.00160 0.00000 -0.05913 -0.05894 -0.08816 D33 -2.73993 0.00045 0.00000 -0.04468 -0.04466 -2.78459 D34 1.78790 0.00026 0.00000 -0.02883 -0.02882 1.75908 D35 1.53113 -0.00147 0.00000 0.00524 0.00520 1.53633 D36 -2.74985 -0.00157 0.00000 0.00075 0.00077 -2.74908 D37 -0.57596 -0.00147 0.00000 0.00845 0.00833 -0.56763 D38 -1.19837 0.00070 0.00000 0.02293 0.02299 -1.17538 D39 0.80383 0.00059 0.00000 0.01843 0.01856 0.82239 D40 2.97772 0.00069 0.00000 0.02613 0.02612 3.00384 D41 -2.97583 0.00111 0.00000 0.01641 0.01627 -2.95956 D42 -0.97362 0.00100 0.00000 0.01192 0.01184 -0.96179 D43 1.20026 0.00110 0.00000 0.01962 0.01940 1.21966 D44 -1.29055 0.00100 0.00000 0.02571 0.02576 -1.26479 D45 0.99966 -0.00104 0.00000 -0.01173 -0.01159 0.98807 D46 3.01396 -0.00118 0.00000 -0.00073 -0.00081 3.01314 D47 0.83643 0.00107 0.00000 0.02328 0.02352 0.85995 D48 3.12664 -0.00097 0.00000 -0.01416 -0.01383 3.11281 D49 -1.14226 -0.00111 0.00000 -0.00316 -0.00305 -1.14531 D50 2.87238 0.00103 0.00000 0.02578 0.02593 2.89831 D51 -1.12059 -0.00101 0.00000 -0.01166 -0.01142 -1.13201 D52 0.89370 -0.00115 0.00000 -0.00066 -0.00064 0.89306 D53 1.74708 0.00017 0.00000 0.02738 0.02741 1.77450 D54 -2.51213 0.00020 0.00000 0.02315 0.02326 -2.48887 D55 -0.44416 0.00046 0.00000 0.02554 0.02576 -0.41840 D56 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00011 D57 2.08969 -0.00004 0.00000 -0.00215 -0.00220 2.08749 D58 -2.16533 0.00007 0.00000 0.00194 0.00185 -2.16348 D59 -2.08930 0.00004 0.00000 0.00202 0.00207 -2.08724 D60 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00014 D61 2.02838 0.00011 0.00000 0.00402 0.00398 2.03236 D62 2.16570 -0.00007 0.00000 -0.00206 -0.00197 2.16373 D63 -2.02797 -0.00011 0.00000 -0.00415 -0.00410 -2.03208 D64 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D65 0.48453 -0.00060 0.00000 -0.03151 -0.03150 0.45303 D66 -1.23138 -0.00048 0.00000 -0.02845 -0.02845 -1.25983 D67 -1.74729 -0.00017 0.00000 -0.02730 -0.02733 -1.77462 D68 0.44396 -0.00046 0.00000 -0.02547 -0.02569 0.41826 D69 2.51191 -0.00020 0.00000 -0.02307 -0.02318 2.48874 D70 -0.48445 0.00060 0.00000 0.03148 0.03147 -0.45298 D71 1.23144 0.00048 0.00000 0.02845 0.02845 1.25989 D72 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D73 -1.78470 -0.00053 0.00000 0.01245 0.01242 -1.77229 D74 1.95129 0.00209 0.00000 0.03284 0.03266 1.98396 D75 1.78520 0.00053 0.00000 -0.01279 -0.01275 1.77245 D76 0.00043 0.00000 0.00000 -0.00031 -0.00031 0.00012 D77 -2.54675 0.00262 0.00000 0.02008 0.01994 -2.52682 D78 -1.95129 -0.00209 0.00000 -0.03281 -0.03263 -1.98392 D79 2.54713 -0.00262 0.00000 -0.02033 -0.02019 2.52694 D80 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 D81 -1.94285 0.00021 0.00000 0.01923 0.01915 -1.92370 D82 2.70223 -0.00289 0.00000 -0.00985 -0.01037 2.69186 D83 0.04869 0.00057 0.00000 0.02681 0.02683 0.07552 D84 1.94279 -0.00021 0.00000 -0.01922 -0.01914 1.92365 D85 -0.04860 -0.00057 0.00000 -0.02690 -0.02692 -0.07552 D86 -2.70255 0.00289 0.00000 0.01006 0.01058 -2.69196 D87 0.07757 0.00102 0.00000 0.04310 0.04327 0.12084 D88 2.14115 0.00278 0.00000 0.06255 0.06262 2.20377 D89 -1.98530 0.00028 0.00000 0.02243 0.02245 -1.96284 D90 -0.07760 -0.00102 0.00000 -0.04306 -0.04323 -0.12084 D91 -2.14118 -0.00278 0.00000 -0.06252 -0.06259 -2.20377 D92 1.98526 -0.00028 0.00000 -0.02240 -0.02242 1.96284 D93 1.57192 0.00082 0.00000 0.00366 0.00363 1.57556 D94 0.47033 0.00106 0.00000 0.01262 0.01266 0.48299 D95 -0.47023 -0.00106 0.00000 -0.01264 -0.01268 -0.48292 D96 -1.57183 -0.00082 0.00000 -0.00368 -0.00366 -1.57549 D97 -2.59076 -0.00012 0.00000 -0.00448 -0.00452 -2.59528 D98 2.59083 0.00012 0.00000 0.00447 0.00451 2.59534 Item Value Threshold Converged? Maximum Force 0.005762 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117875 0.001800 NO RMS Displacement 0.027489 0.001200 NO Predicted change in Energy=-1.624720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111636 0.703429 -0.658504 2 1 0 -2.677195 1.244118 -1.414880 3 6 0 -1.170082 1.363978 0.115000 4 1 0 -1.061642 2.442990 0.015332 5 6 0 -2.111557 -0.703625 -0.658468 6 1 0 -2.677041 -1.244415 -1.414829 7 6 0 -1.169922 -1.364020 0.115072 8 1 0 -1.061373 -2.443028 0.015480 9 6 0 -0.721160 -0.779085 1.438161 10 1 0 -1.410770 -1.141669 2.213047 11 1 0 0.261940 -1.181926 1.705845 12 6 0 -0.721166 0.779169 1.438091 13 1 0 -1.410668 1.141819 2.213041 14 1 0 0.261964 1.182050 1.705603 15 6 0 0.731428 -0.693916 -1.002764 16 1 0 0.455151 -1.351415 -1.809747 17 6 0 0.731391 0.693831 -1.002876 18 1 0 0.454988 1.351206 -1.809917 19 8 0 1.797766 1.148573 -0.231629 20 8 0 1.797834 -1.148463 -0.231433 21 6 0 2.415308 0.000119 0.341970 22 1 0 3.488941 0.000133 0.109268 23 1 0 2.263478 0.000211 1.429200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088259 0.000000 3 C 1.386059 2.150881 0.000000 4 H 2.140705 2.468363 1.089018 0.000000 5 C 1.407054 2.164673 2.399919 3.384895 0.000000 6 H 2.164672 2.488533 3.378612 4.272216 1.088259 7 C 2.399914 3.378610 2.727998 3.809855 1.386060 8 H 3.384892 4.272219 3.809858 4.886018 2.140704 9 C 2.920150 4.007402 2.558321 3.538664 2.516894 10 H 3.484452 4.523016 3.276889 4.219197 2.988075 11 H 3.844291 4.925762 3.326124 4.213042 3.384116 12 C 2.516913 3.490225 1.514627 2.215506 2.920176 13 H 2.988196 3.844005 2.123444 2.577749 3.484606 14 H 3.384089 4.287181 2.147992 2.489763 3.844244 15 C 3.186550 3.942654 3.016631 3.753904 2.863774 16 H 3.483697 4.087090 3.703970 4.475387 2.886705 17 C 2.863824 3.477215 2.305286 2.703937 3.186512 18 H 2.886681 3.158812 2.519190 2.612220 3.483578 19 O 3.957752 4.629739 2.995775 3.148447 4.346911 20 O 4.346936 5.210650 3.903960 4.597395 3.957724 21 C 4.689224 5.528802 3.842740 4.261866 4.689205 22 H 5.696540 6.472384 4.854544 5.165674 5.696514 23 H 4.898433 5.834925 3.921265 4.361493 4.898437 6 7 8 9 10 6 H 0.000000 7 C 2.150886 0.000000 8 H 2.468368 1.089018 0.000000 9 C 3.490209 1.514629 2.215507 0.000000 10 H 3.843889 2.123428 2.577773 1.098853 0.000000 11 H 4.287204 2.148010 2.489752 1.095637 1.748380 12 C 4.007430 2.558324 3.538660 1.558254 2.183056 13 H 4.523191 3.276990 4.219290 2.183056 2.283488 14 H 4.925706 3.326042 4.212947 2.210002 2.907784 15 C 3.477141 2.305153 2.703765 2.841722 3.889850 16 H 3.158803 2.519117 2.612071 3.501453 4.439429 17 C 3.942577 3.016547 3.753790 3.199696 4.277859 18 H 4.086924 3.703831 4.475224 4.058506 5.087211 19 O 5.210590 3.903908 4.597317 3.584557 4.638572 20 O 4.629702 2.995682 3.148321 3.044555 4.033691 21 C 5.528764 3.842686 4.261792 3.412657 4.409477 22 H 6.472334 4.854478 5.165577 4.483089 5.453142 23 H 5.834923 3.921262 4.361496 3.084712 3.926628 11 12 13 14 15 11 H 0.000000 12 C 2.209997 0.000000 13 H 2.907689 1.098853 0.000000 14 H 2.363977 1.095637 1.748374 0.000000 15 C 2.791977 3.199653 4.277838 3.327896 0.000000 16 H 3.524974 4.058517 5.087271 4.337447 1.076966 17 C 3.328066 2.841747 3.889889 2.791877 1.387747 18 H 4.337581 3.501445 4.439449 3.524876 2.215950 19 O 3.397616 3.044575 4.033671 2.472382 2.264175 20 O 2.472476 3.584471 4.638462 3.397395 1.392403 21 C 2.809695 3.412604 4.409363 2.809510 2.263945 22 H 3.789440 4.483042 5.453025 3.789273 3.053227 23 H 2.340969 3.084632 3.926453 2.340769 2.956930 16 17 18 19 20 16 H 0.000000 17 C 2.215938 0.000000 18 H 2.702621 1.076965 0.000000 19 O 3.247000 1.392396 2.082091 0.000000 20 O 2.082081 2.264172 3.247028 2.297036 0.000000 21 C 3.209166 2.263940 3.209191 1.424542 1.424537 22 H 3.835776 3.053222 3.835823 2.072486 2.072485 23 H 3.948128 2.956923 3.948126 2.072191 2.072191 21 22 23 21 C 0.000000 22 H 1.098561 0.000000 23 H 1.097780 1.801105 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 2.103618 -0.703512 -0.716437 2 1 0 2.648237 -1.244244 -1.487997 3 6 0 1.183578 -1.364006 0.082583 4 1 0 1.072419 -2.443019 -0.014040 5 6 0 2.103580 0.703542 -0.716450 6 1 0 2.648156 1.244289 -1.488030 7 6 0 1.183499 1.363992 0.082562 8 1 0 1.072294 2.442999 -0.014058 9 6 0 0.771118 0.779116 1.417464 10 1 0 1.481698 1.141707 2.173164 11 1 0 -0.204271 1.181996 1.711954 12 6 0 0.771077 -0.779138 1.417449 13 1 0 1.481531 -1.141782 2.173242 14 1 0 -0.204371 -1.181980 1.711796 15 6 0 -0.747767 0.693905 -0.982766 16 1 0 -0.493673 1.351368 -1.797035 17 6 0 -0.747773 -0.693842 -0.982830 18 1 0 -0.493592 -1.351252 -1.797114 19 8 0 -1.792642 -1.148525 -0.182656 20 8 0 -1.792639 1.148511 -0.182539 21 6 0 -2.394213 -0.000033 0.407597 22 1 0 -3.473815 -0.000023 0.204382 23 1 0 -2.212669 -0.000091 1.490262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097741 1.0247978 0.9593802 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 652.1174101950 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000020 -0.005305 0.000008 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=164757679. 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) = -500.488546644 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.001319330 -0.000251228 -0.000000680 2 1 -0.000001661 -0.000008953 -0.000053614 3 6 0.000989414 0.000057275 -0.000512884 4 1 -0.000296195 0.000081763 0.000328352 5 6 -0.001321304 0.000251487 -0.000003073 6 1 -0.000001948 0.000008989 -0.000053361 7 6 0.000991230 -0.000059367 -0.000512301 8 1 -0.000297060 -0.000081993 0.000329134 9 6 -0.000470530 0.000036448 0.000448713 10 1 0.000005164 0.000012754 0.000042011 11 1 -0.000232520 -0.000223207 -0.000410111 12 6 -0.000470497 -0.000035758 0.000447411 13 1 0.000004542 -0.000012572 0.000041600 14 1 -0.000232587 0.000223326 -0.000408837 15 6 -0.000534140 -0.001379963 0.001108089 16 1 0.000289616 0.000356879 -0.000552693 17 6 -0.000533819 0.001380593 0.001108293 18 1 0.000291225 -0.000356907 -0.000552211 19 8 0.001352131 -0.000041502 -0.000356339 20 8 0.001352441 0.000041566 -0.000356941 21 6 0.000132027 0.000000411 -0.000641191 22 1 0.000049558 0.000000191 0.000215593 23 1 0.000254242 -0.000000233 0.000345039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380593 RMS 0.000543192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013375 RMS 0.000248968 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 0.00057 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 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R11 R6 D79 D77 D86 1 -0.55811 -0.55805 -0.17999 0.17996 0.14544 D82 R20 D73 D75 D5 1 -0.14542 0.13256 -0.11204 0.11199 -0.10535 RFO step: Lambda0=3.123186694D-06 Lambda=-2.23968833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858005 RMS(Int)= 0.00007704 Iteration 2 RMS(Cart)= 0.00006899 RMS(Int)= 0.00004376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004376 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 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R3 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R4 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R5 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R6 4.35636 0.00064 0.00000 0.02324 0.02327 4.37962 R7 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R8 2.61927 0.00101 0.00000 0.00046 0.00045 2.61973 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00073 0.00070 2.86293 R11 4.35611 0.00064 0.00000 0.02363 0.02366 4.37976 R12 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R15 4.42379 0.00052 0.00000 -0.00047 -0.00049 4.42330 R16 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 4.42341 0.00052 0.00000 -0.00013 -0.00014 4.42327 R19 2.03517 0.00012 0.00000 0.00057 0.00057 2.03575 R20 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R21 2.63126 0.00053 0.00000 0.00101 0.00108 2.63234 R22 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R23 2.63125 0.00053 0.00000 0.00105 0.00111 2.63236 R24 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R25 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69276 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 A1 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.06748 -0.00010 0.00000 0.00025 0.00025 2.06773 A4 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A5 2.09997 -0.00011 0.00000 -0.00064 -0.00064 2.09933 A6 1.72254 0.00058 0.00000 0.00443 0.00444 1.72698 A7 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A8 1.73302 0.00002 0.00000 0.00628 0.00628 1.73930 A9 1.63773 -0.00025 0.00000 -0.00356 -0.00358 1.63415 A10 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A11 2.06747 -0.00010 0.00000 0.00028 0.00027 2.06775 A12 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A13 2.08146 -0.00005 0.00000 -0.00066 -0.00069 2.08077 A14 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09935 A15 1.72260 0.00058 0.00000 0.00434 0.00435 1.72695 A16 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A17 1.73297 0.00002 0.00000 0.00631 0.00630 1.73927 A18 1.63780 -0.00025 0.00000 -0.00366 -0.00367 1.63413 A19 1.87825 -0.00003 0.00000 0.00160 0.00162 1.87987 A20 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90987 A21 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A22 1.84367 0.00003 0.00000 0.00026 0.00028 1.84395 A23 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A24 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A25 2.15633 0.00021 0.00000 -0.00154 -0.00156 2.15476 A26 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A27 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A28 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90986 A29 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A30 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A31 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A32 2.15649 0.00021 0.00000 -0.00169 -0.00172 2.15477 A33 1.54509 0.00016 0.00000 -0.00009 -0.00013 1.54496 A34 1.86577 -0.00010 0.00000 -0.00148 -0.00149 1.86428 A35 1.84231 0.00054 0.00000 0.01948 0.01952 1.86183 A36 2.22742 -0.00024 0.00000 -0.00792 -0.00792 2.21950 A37 1.99573 0.00010 0.00000 -0.00077 -0.00083 1.99489 A38 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A39 1.86574 -0.00010 0.00000 -0.00141 -0.00141 1.86432 A40 1.54504 0.00016 0.00000 0.00003 0.00000 1.54504 A41 1.84229 0.00054 0.00000 0.01951 0.01955 1.86183 A42 2.22744 -0.00024 0.00000 -0.00797 -0.00797 2.21947 A43 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A44 1.99575 0.00010 0.00000 -0.00082 -0.00088 1.99487 A45 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A46 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A47 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A48 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91579 A49 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A50 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A51 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91911 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91989 A53 1.05861 -0.00018 0.00000 0.00269 0.00268 1.06129 A54 1.80827 0.00013 0.00000 0.01438 0.01434 1.82261 A55 1.80827 0.00013 0.00000 0.01438 0.01434 1.82261 D1 0.08811 0.00025 0.00000 0.01020 0.01020 0.09831 D2 2.78463 -0.00015 0.00000 0.00181 0.00182 2.78645 D3 -1.75915 -0.00012 0.00000 0.00017 0.00016 -1.75899 D4 2.98745 0.00015 0.00000 0.00877 0.00877 2.99622 D5 -0.59921 -0.00025 0.00000 0.00038 0.00039 -0.59882 D6 1.14019 -0.00022 0.00000 -0.00126 -0.00127 1.13892 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.90054 -0.00009 0.00000 -0.00129 -0.00129 2.89925 D9 -2.90052 0.00009 0.00000 0.00131 0.00131 -2.89921 D10 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D11 0.56745 0.00029 0.00000 -0.00025 -0.00026 0.56719 D12 -1.53653 0.00027 0.00000 -0.00167 -0.00167 -1.53820 D13 2.74889 0.00025 0.00000 -0.00033 -0.00034 2.74855 D14 -3.00394 -0.00011 0.00000 -0.00808 -0.00808 -3.01202 D15 1.17527 -0.00012 0.00000 -0.00950 -0.00950 1.16577 D16 -0.82250 -0.00014 0.00000 -0.00816 -0.00816 -0.83066 D17 -1.21974 -0.00022 0.00000 -0.00315 -0.00316 -1.22289 D18 2.95947 -0.00023 0.00000 -0.00456 -0.00457 2.95490 D19 0.96170 -0.00025 0.00000 -0.00322 -0.00324 0.95846 D20 -0.98813 0.00011 0.00000 0.00180 0.00180 -0.98633 D21 1.26473 -0.00010 0.00000 -0.00699 -0.00700 1.25774 D22 -3.01319 0.00010 0.00000 -0.00587 -0.00585 -3.01904 D23 -3.11287 -0.00001 0.00000 -0.00054 -0.00056 -3.11342 D24 -0.86001 -0.00022 0.00000 -0.00933 -0.00935 -0.86936 D25 1.14526 -0.00002 0.00000 -0.00820 -0.00821 1.13705 D26 1.13196 0.00004 0.00000 0.00112 0.00111 1.13308 D27 -2.89836 -0.00017 0.00000 -0.00767 -0.00768 -2.90605 D28 -0.89310 0.00003 0.00000 -0.00654 -0.00654 -0.89964 D29 -2.98748 -0.00015 0.00000 -0.00871 -0.00870 -2.99618 D30 0.59927 0.00025 0.00000 -0.00050 -0.00050 0.59877 D31 -1.14025 0.00022 0.00000 0.00130 0.00131 -1.13894 D32 -0.08816 -0.00025 0.00000 -0.01010 -0.01009 -0.09825 D33 -2.78459 0.00015 0.00000 -0.00189 -0.00189 -2.78648 D34 1.75908 0.00012 0.00000 -0.00009 -0.00008 1.75900 D35 1.53633 -0.00027 0.00000 0.00192 0.00192 1.53825 D36 -2.74908 -0.00025 0.00000 0.00057 0.00058 -2.74850 D37 -0.56763 -0.00029 0.00000 0.00049 0.00049 -0.56714 D38 -1.17538 0.00012 0.00000 0.00957 0.00957 -1.16581 D39 0.82239 0.00014 0.00000 0.00822 0.00823 0.83062 D40 3.00384 0.00011 0.00000 0.00814 0.00814 3.01198 D41 -2.95956 0.00023 0.00000 0.00466 0.00467 -2.95489 D42 -0.96179 0.00025 0.00000 0.00331 0.00332 -0.95846 D43 1.21966 0.00022 0.00000 0.00323 0.00324 1.22290 D44 -1.26479 0.00010 0.00000 0.00704 0.00704 -1.25775 D45 0.98807 -0.00011 0.00000 -0.00175 -0.00176 0.98632 D46 3.01314 -0.00010 0.00000 0.00591 0.00589 3.01903 D47 0.85995 0.00022 0.00000 0.00937 0.00939 0.86934 D48 3.11281 0.00001 0.00000 0.00057 0.00059 3.11340 D49 -1.14531 0.00002 0.00000 0.00823 0.00824 -1.13707 D50 2.89831 0.00017 0.00000 0.00770 0.00772 2.90603 D51 -1.13201 -0.00004 0.00000 -0.00109 -0.00108 -1.13309 D52 0.89306 -0.00003 0.00000 0.00657 0.00656 0.89962 D53 1.77450 0.00015 0.00000 0.00498 0.00494 1.77944 D54 -2.48887 0.00013 0.00000 0.00461 0.00459 -2.48429 D55 -0.41840 0.00011 0.00000 0.00617 0.00614 -0.41226 D56 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D57 2.08749 0.00000 0.00000 0.00219 0.00220 2.08970 D58 -2.16348 0.00000 0.00000 0.00404 0.00407 -2.15941 D59 -2.08724 0.00000 0.00000 -0.00250 -0.00251 -2.08975 D60 0.00014 0.00000 0.00000 -0.00017 -0.00017 -0.00003 D61 2.03236 0.00000 0.00000 0.00168 0.00169 2.03405 D62 2.16373 0.00000 0.00000 -0.00433 -0.00436 2.15937 D63 -2.03208 0.00000 0.00000 -0.00200 -0.00202 -2.03409 D64 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D65 0.45303 -0.00014 0.00000 -0.00680 -0.00677 0.44626 D66 -1.25983 -0.00019 0.00000 -0.01624 -0.01625 -1.27608 D67 -1.77462 -0.00015 0.00000 -0.00482 -0.00479 -1.77940 D68 0.41826 -0.00011 0.00000 -0.00600 -0.00597 0.41229 D69 2.48874 -0.00013 0.00000 -0.00443 -0.00441 2.48433 D70 -0.45298 0.00014 0.00000 0.00673 0.00670 -0.44628 D71 1.25989 0.00019 0.00000 0.01616 0.01618 1.27606 D72 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D73 -1.77229 -0.00001 0.00000 0.00484 0.00486 -1.76743 D74 1.98396 0.00049 0.00000 0.02155 0.02156 2.00551 D75 1.77245 0.00001 0.00000 -0.00511 -0.00512 1.76732 D76 0.00012 0.00000 0.00000 -0.00023 -0.00023 -0.00011 D77 -2.52682 0.00050 0.00000 0.01647 0.01647 -2.51035 D78 -1.98392 -0.00049 0.00000 -0.02156 -0.02157 -2.00549 D79 2.52694 -0.00050 0.00000 -0.01668 -0.01668 2.51026 D80 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D81 -1.92370 0.00006 0.00000 0.01627 0.01621 -1.90749 D82 2.69186 -0.00041 0.00000 0.00723 0.00720 2.69906 D83 0.07552 0.00013 0.00000 0.02407 0.02408 0.09959 D84 1.92365 -0.00006 0.00000 -0.01622 -0.01616 1.90749 D85 -0.07552 -0.00013 0.00000 -0.02410 -0.02411 -0.09963 D86 -2.69196 0.00041 0.00000 -0.00704 -0.00701 -2.69897 D87 0.12084 0.00025 0.00000 0.03856 0.03858 0.15942 D88 2.20377 0.00038 0.00000 0.03719 0.03713 2.24091 D89 -1.96284 0.00043 0.00000 0.03496 0.03492 -1.92793 D90 -0.12084 -0.00025 0.00000 -0.03854 -0.03856 -0.15940 D91 -2.20377 -0.00038 0.00000 -0.03718 -0.03713 -2.24090 D92 1.96284 -0.00043 0.00000 -0.03494 -0.03490 1.92795 D93 1.57556 0.00002 0.00000 0.00402 0.00402 1.57957 D94 0.48299 0.00017 0.00000 -0.00301 -0.00314 0.47984 D95 -0.48292 -0.00017 0.00000 0.00294 0.00308 -0.47984 D96 -1.57549 -0.00002 0.00000 -0.00409 -0.00408 -1.57957 D97 -2.59528 -0.00007 0.00000 0.00349 0.00356 -2.59172 D98 2.59534 0.00007 0.00000 -0.00354 -0.00360 2.59173 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043411 0.001800 NO RMS Displacement 0.008566 0.001200 NO Predicted change in Energy=-1.122963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119082 0.703926 -0.656103 2 1 0 -2.684654 1.244031 -1.412963 3 6 0 -1.176666 1.364894 0.116435 4 1 0 -1.074746 2.445059 0.021924 5 6 0 -2.119033 -0.704127 -0.656036 6 1 0 -2.684564 -1.244341 -1.412852 7 6 0 -1.176607 -1.364971 0.116586 8 1 0 -1.074590 -2.445133 0.022150 9 6 0 -0.726327 -0.779174 1.439201 10 1 0 -1.413229 -1.141820 2.216554 11 1 0 0.257101 -1.184524 1.701310 12 6 0 -0.726378 0.779251 1.439123 13 1 0 -1.413324 1.141932 2.216419 14 1 0 0.257018 1.184691 1.701208 15 6 0 0.739946 -0.694430 -1.000910 16 1 0 0.460721 -1.345317 -1.812631 17 6 0 0.739870 0.694402 -1.000967 18 1 0 0.460658 1.345164 -1.812796 19 8 0 1.820715 1.148107 -0.248415 20 8 0 1.820806 -1.147980 -0.248306 21 6 0 2.426978 0.000117 0.338971 22 1 0 3.504562 0.000146 0.127722 23 1 0 2.256801 0.000159 1.424438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088313 0.000000 3 C 1.386305 2.151208 0.000000 4 H 2.140538 2.468436 1.089071 0.000000 5 C 1.408053 2.165222 2.401170 3.386375 0.000000 6 H 2.165221 2.488373 3.379435 4.273379 1.088313 7 C 2.401175 3.379441 2.729865 3.812567 1.386299 8 H 3.386379 4.273382 3.812560 4.890192 2.140537 9 C 2.920556 4.007898 2.559207 3.539173 2.516999 10 H 3.486712 4.525727 3.278730 4.218610 2.990236 11 H 3.843160 4.924480 3.326717 4.215213 3.381402 12 C 2.516996 3.490740 1.515004 2.214662 2.920547 13 H 2.990205 3.846963 2.125006 2.574604 3.486683 14 H 3.381405 4.284276 2.144628 2.486386 3.843157 15 C 3.201301 3.956679 3.026991 3.767716 2.879722 16 H 3.491752 4.093635 3.707772 4.482209 2.898960 17 C 2.879692 3.492735 2.317598 2.721017 3.201279 18 H 2.898997 3.172237 2.530446 2.633141 3.491776 19 O 3.985662 4.654431 3.027277 3.184157 4.372475 20 O 4.372478 5.232334 3.928410 4.622464 3.985672 21 C 4.706610 5.544852 3.859843 4.282561 4.706615 22 H 5.721455 6.498258 4.876121 5.192191 5.721459 23 H 4.896150 5.832327 3.919447 4.363918 4.896153 6 7 8 9 10 6 H 0.000000 7 C 2.151200 0.000000 8 H 2.468430 1.089071 0.000000 9 C 3.490742 1.514999 2.214665 0.000000 10 H 3.846998 2.125007 2.574628 1.098919 0.000000 11 H 4.284271 2.144629 2.486386 1.095510 1.748514 12 C 4.007890 2.559200 3.539169 1.558425 2.183272 13 H 4.525700 3.278704 4.218600 2.183272 2.283751 14 H 4.924477 3.326723 4.215215 2.211873 2.909976 15 C 3.492759 2.317671 2.721058 2.848032 3.897229 16 H 3.172198 2.530436 2.633097 3.507708 4.448306 17 C 3.956655 3.027016 3.767720 3.205555 4.284856 18 H 4.093643 3.707828 4.482228 4.061679 5.092367 19 O 5.232328 3.928451 4.622485 3.612462 4.666715 20 O 4.654439 3.027328 3.184191 3.077595 4.066271 21 C 5.544856 3.859890 4.282593 3.429452 4.424537 22 H 6.498260 4.876168 5.192222 4.497526 5.463696 23 H 5.832331 3.919483 4.363947 3.083283 3.924370 11 12 13 14 15 11 H 0.000000 12 C 2.211874 0.000000 13 H 2.909992 1.098918 0.000000 14 H 2.369215 1.095508 1.748518 0.000000 15 C 2.788427 3.205558 4.284858 3.326523 0.000000 16 H 3.523506 4.061637 5.092317 4.334685 1.077270 17 C 3.326519 2.848003 3.897192 2.788419 1.388832 18 H 4.334709 3.507747 4.448336 3.523556 2.212940 19 O 3.418696 3.077583 4.066257 2.499503 2.264785 20 O 2.499503 3.612449 4.666708 3.418683 1.392974 21 C 2.822713 3.429437 4.424531 2.822699 2.263571 22 H 3.798108 4.497513 5.463692 3.798097 3.065835 23 H 2.340712 3.083270 3.924372 2.340694 2.943742 16 17 18 19 20 16 H 0.000000 17 C 2.212956 0.000000 18 H 2.690481 1.077273 0.000000 19 O 3.242455 1.392986 2.082277 0.000000 20 O 2.082278 2.264794 3.242437 2.296087 0.000000 21 C 3.210257 2.263582 3.210245 1.424942 1.424945 22 H 3.852298 3.065852 3.852276 2.072349 2.072347 23 H 3.938886 2.943747 3.938890 2.075185 2.075184 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.098726 1.799550 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 2.110574 -0.704059 -0.723614 2 1 0 2.650965 -1.244244 -1.498600 3 6 0 1.194011 -1.364931 0.079506 4 1 0 1.088998 -2.445098 -0.011528 5 6 0 2.110585 0.703994 -0.723650 6 1 0 2.650977 1.244129 -1.498670 7 6 0 1.194067 1.364934 0.079456 8 1 0 1.089047 2.445093 -0.011658 9 6 0 0.787441 0.779252 1.416189 10 1 0 1.499516 1.141925 2.170537 11 1 0 -0.186833 1.184662 1.710423 12 6 0 0.787427 -0.779173 1.416224 13 1 0 1.499515 -1.141826 2.170568 14 1 0 -0.186848 -1.184552 1.710493 15 6 0 -0.758179 0.694393 -0.974447 16 1 0 -0.505736 1.345209 -1.794948 17 6 0 -0.758160 -0.694439 -0.974404 18 1 0 -0.505786 -1.345272 -1.794917 19 8 0 -1.813726 -1.148043 -0.186728 20 8 0 -1.813722 1.148044 -0.186787 21 6 0 -2.400327 0.000015 0.420166 22 1 0 -3.484266 0.000016 0.244419 23 1 0 -2.194594 0.000044 1.499459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093585 1.0139463 0.9497354 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 650.6374638439 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000021 -0.002113 0.000005 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=164757679. 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) = -500.488665583 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000041936 0.000063968 0.000006974 2 1 -0.000015721 0.000007295 0.000024494 3 6 -0.000354613 -0.000046665 -0.000025359 4 1 0.000035338 -0.000006187 0.000010771 5 6 0.000039045 -0.000063960 0.000006723 6 1 -0.000015979 -0.000007226 0.000024799 7 6 -0.000351044 0.000045369 -0.000027055 8 1 0.000033744 0.000005932 0.000011892 9 6 0.000000355 0.000014487 0.000016620 10 1 -0.000023791 0.000003238 -0.000048452 11 1 0.000009710 0.000089487 0.000076396 12 6 0.000000394 -0.000014044 0.000014985 13 1 -0.000023626 -0.000003080 -0.000048307 14 1 0.000010135 -0.000089334 0.000077335 15 6 0.000279451 0.000243608 0.000053404 16 1 -0.000050308 -0.000006331 0.000045206 17 6 0.000285576 -0.000243674 0.000051978 18 1 -0.000052356 0.000006555 0.000046865 19 8 0.000163153 -0.000157067 0.000210694 20 8 0.000163858 0.000157273 0.000210708 21 6 0.000090752 0.000000230 -0.000600086 22 1 -0.000070512 0.000000263 -0.000028835 23 1 -0.000195499 -0.000000138 -0.000111749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600086 RMS 0.000132723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322241 RMS 0.000061860 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 0.03725 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40703 0.40969 0.43201 Eigenvectors required to have negative eigenvalues: R11 R6 D77 D79 D82 1 -0.56343 -0.56324 0.17303 -0.17300 -0.14703 D86 R20 D75 D73 D30 1 0.14700 0.13292 0.11389 -0.11387 0.10521 RFO step: Lambda0=2.377462367D-06 Lambda=-7.95049945D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185989 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 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 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62014 R3 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R4 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R5 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R6 4.37962 0.00024 0.00000 -0.00211 -0.00211 4.37752 R7 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R8 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86293 -0.00004 0.00000 0.00028 0.00028 2.86322 R11 4.37976 0.00024 0.00000 -0.00265 -0.00265 4.37711 R12 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R13 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42330 0.00003 0.00000 0.01165 0.01165 4.43495 R16 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R17 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R18 4.42327 0.00003 0.00000 0.01171 0.01172 4.43499 R19 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R22 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R23 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R24 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R25 2.69276 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A2 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A3 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A4 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A5 2.09933 0.00002 0.00000 -0.00029 -0.00030 2.09904 A6 1.72698 0.00007 0.00000 0.00040 0.00040 1.72738 A7 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A8 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A9 1.63415 -0.00006 0.00000 0.00079 0.00079 1.63494 A10 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A11 2.06775 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A12 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A13 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A14 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A15 1.72695 0.00007 0.00000 0.00051 0.00051 1.72746 A16 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A17 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A18 1.63413 -0.00006 0.00000 0.00090 0.00090 1.63503 A19 1.87987 -0.00001 0.00000 -0.00021 -0.00022 1.87965 A20 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A21 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A22 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A23 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A24 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A25 2.15476 0.00002 0.00000 0.00106 0.00105 2.15582 A26 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A27 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A28 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A29 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A30 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A31 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A32 2.15477 0.00002 0.00000 0.00106 0.00105 2.15582 A33 1.54496 -0.00007 0.00000 -0.00022 -0.00022 1.54474 A34 1.86428 -0.00002 0.00000 0.00002 0.00002 1.86430 A35 1.86183 0.00011 0.00000 0.00301 0.00301 1.86483 A36 2.21950 0.00003 0.00000 -0.00106 -0.00107 2.21844 A37 1.99489 -0.00001 0.00000 -0.00018 -0.00018 1.99471 A38 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A39 1.86432 -0.00002 0.00000 -0.00011 -0.00011 1.86421 A40 1.54504 -0.00007 0.00000 -0.00042 -0.00042 1.54462 A41 1.86183 0.00011 0.00000 0.00298 0.00298 1.86481 A42 2.21947 0.00003 0.00000 -0.00097 -0.00097 2.21850 A43 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A44 1.99487 -0.00001 0.00000 -0.00012 -0.00012 1.99475 A45 1.86547 -0.00006 0.00000 -0.00002 -0.00001 1.86545 A46 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A47 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A49 1.91911 -0.00013 0.00000 -0.00112 -0.00113 1.91798 A50 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91617 A51 1.91911 -0.00013 0.00000 -0.00111 -0.00111 1.91800 A52 1.91989 0.00011 0.00000 0.00079 0.00079 1.92069 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05727 A54 1.82261 0.00011 0.00000 0.00109 0.00109 1.82369 A55 1.82261 0.00011 0.00000 0.00107 0.00106 1.82368 D1 0.09831 -0.00001 0.00000 -0.00020 -0.00020 0.09811 D2 2.78645 0.00000 0.00000 -0.00208 -0.00208 2.78437 D3 -1.75899 -0.00003 0.00000 -0.00098 -0.00098 -1.75997 D4 2.99622 0.00000 0.00000 0.00062 0.00062 2.99684 D5 -0.59882 0.00001 0.00000 -0.00126 -0.00126 -0.60008 D6 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13877 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.89925 0.00001 0.00000 0.00070 0.00070 2.89995 D9 -2.89921 -0.00001 0.00000 -0.00080 -0.00080 -2.90000 D10 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D11 0.56719 0.00000 0.00000 0.00119 0.00119 0.56838 D12 -1.53820 0.00002 0.00000 0.00109 0.00109 -1.53710 D13 2.74855 -0.00001 0.00000 0.00046 0.00046 2.74901 D14 -3.01202 0.00001 0.00000 -0.00054 -0.00054 -3.01256 D15 1.16577 0.00002 0.00000 -0.00064 -0.00063 1.16514 D16 -0.83066 -0.00001 0.00000 -0.00127 -0.00127 -0.83193 D17 -1.22289 -0.00005 0.00000 0.00029 0.00029 -1.22260 D18 2.95490 -0.00003 0.00000 0.00020 0.00020 2.95510 D19 0.95846 -0.00006 0.00000 -0.00043 -0.00043 0.95803 D20 -0.98633 0.00000 0.00000 -0.00004 -0.00004 -0.98636 D21 1.25774 0.00000 0.00000 -0.00124 -0.00124 1.25649 D22 -3.01904 -0.00002 0.00000 -0.00117 -0.00117 -3.02021 D23 -3.11342 -0.00001 0.00000 -0.00025 -0.00025 -3.11367 D24 -0.86936 -0.00001 0.00000 -0.00145 -0.00145 -0.87081 D25 1.13705 -0.00003 0.00000 -0.00138 -0.00138 1.13567 D26 1.13308 0.00002 0.00000 -0.00009 -0.00010 1.13298 D27 -2.90605 0.00002 0.00000 -0.00130 -0.00130 -2.90735 D28 -0.89964 0.00000 0.00000 -0.00123 -0.00123 -0.90087 D29 -2.99618 0.00000 0.00000 -0.00073 -0.00072 -2.99691 D30 0.59877 -0.00001 0.00000 0.00143 0.00144 0.60020 D31 -1.13894 0.00002 0.00000 0.00015 0.00015 -1.13879 D32 -0.09825 0.00001 0.00000 0.00002 0.00002 -0.09823 D33 -2.78648 0.00000 0.00000 0.00218 0.00218 -2.78430 D34 1.75900 0.00003 0.00000 0.00089 0.00089 1.75989 D35 1.53825 -0.00002 0.00000 -0.00131 -0.00131 1.53695 D36 -2.74850 0.00001 0.00000 -0.00067 -0.00066 -2.74917 D37 -0.56714 0.00000 0.00000 -0.00139 -0.00139 -0.56854 D38 -1.16581 -0.00002 0.00000 0.00069 0.00069 -1.16512 D39 0.83062 0.00001 0.00000 0.00133 0.00133 0.83195 D40 3.01198 -0.00001 0.00000 0.00060 0.00060 3.01258 D41 -2.95489 0.00003 0.00000 -0.00023 -0.00023 -2.95512 D42 -0.95846 0.00006 0.00000 0.00041 0.00041 -0.95805 D43 1.22290 0.00005 0.00000 -0.00032 -0.00032 1.22258 D44 -1.25775 0.00000 0.00000 0.00128 0.00128 -1.25647 D45 0.98632 0.00000 0.00000 0.00007 0.00007 0.98638 D46 3.01903 0.00002 0.00000 0.00121 0.00121 3.02024 D47 0.86934 0.00001 0.00000 0.00151 0.00151 0.87085 D48 3.11340 0.00001 0.00000 0.00030 0.00030 3.11370 D49 -1.13707 0.00003 0.00000 0.00143 0.00144 -1.13563 D50 2.90603 -0.00002 0.00000 0.00135 0.00135 2.90738 D51 -1.13309 -0.00002 0.00000 0.00014 0.00014 -1.13295 D52 0.89962 0.00000 0.00000 0.00128 0.00128 0.90090 D53 1.77944 -0.00005 0.00000 -0.00547 -0.00547 1.77397 D54 -2.48429 -0.00004 0.00000 -0.00523 -0.00523 -2.48952 D55 -0.41226 -0.00004 0.00000 -0.00512 -0.00512 -0.41738 D56 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00008 D57 2.08970 -0.00001 0.00000 -0.00007 -0.00007 2.08963 D58 -2.15941 0.00001 0.00000 0.00005 0.00005 -2.15936 D59 -2.08975 0.00001 0.00000 0.00030 0.00030 -2.08945 D60 -0.00003 0.00000 0.00000 0.00012 0.00012 0.00009 D61 2.03405 0.00002 0.00000 0.00024 0.00024 2.03429 D62 2.15937 -0.00001 0.00000 0.00016 0.00016 2.15953 D63 -2.03409 -0.00002 0.00000 -0.00002 -0.00002 -2.03412 D64 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00008 D65 0.44626 0.00004 0.00000 0.00514 0.00514 0.45140 D66 -1.27608 -0.00002 0.00000 0.00518 0.00518 -1.27090 D67 -1.77940 0.00005 0.00000 0.00530 0.00531 -1.77410 D68 0.41229 0.00004 0.00000 0.00495 0.00495 0.41724 D69 2.48433 0.00004 0.00000 0.00505 0.00505 2.48937 D70 -0.44628 -0.00004 0.00000 -0.00506 -0.00506 -0.45134 D71 1.27606 0.00002 0.00000 -0.00507 -0.00507 1.27099 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D73 -1.76743 0.00010 0.00000 0.00108 0.00108 -1.76635 D74 2.00551 0.00011 0.00000 0.00329 0.00329 2.00881 D75 1.76732 -0.00010 0.00000 -0.00078 -0.00078 1.76655 D76 -0.00011 0.00000 0.00000 0.00032 0.00032 0.00020 D77 -2.51035 0.00001 0.00000 0.00253 0.00253 -2.50782 D78 -2.00549 -0.00011 0.00000 -0.00339 -0.00338 -2.00887 D79 2.51026 -0.00001 0.00000 -0.00229 -0.00229 2.50797 D80 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D81 -1.90749 -0.00008 0.00000 -0.00186 -0.00186 -1.90934 D82 2.69906 -0.00005 0.00000 -0.00301 -0.00301 2.69605 D83 0.09959 -0.00005 0.00000 -0.00042 -0.00042 0.09918 D84 1.90749 0.00008 0.00000 0.00185 0.00185 1.90934 D85 -0.09963 0.00005 0.00000 0.00055 0.00055 -0.09909 D86 -2.69897 0.00004 0.00000 0.00278 0.00278 -2.69620 D87 0.15942 -0.00006 0.00000 -0.00071 -0.00071 0.15870 D88 2.24091 0.00002 0.00000 0.00036 0.00036 2.24126 D89 -1.92793 0.00007 0.00000 0.00086 0.00086 -1.92707 D90 -0.15940 0.00006 0.00000 0.00066 0.00066 -0.15874 D91 -2.24090 -0.00002 0.00000 -0.00039 -0.00039 -2.24129 D92 1.92795 -0.00007 0.00000 -0.00091 -0.00092 1.92703 D93 1.57957 0.00002 0.00000 -0.00219 -0.00219 1.57738 D94 0.47984 0.00003 0.00000 0.00168 0.00167 0.48152 D95 -0.47984 -0.00003 0.00000 -0.00168 -0.00167 -0.48152 D96 -1.57957 -0.00002 0.00000 0.00219 0.00219 -1.57738 D97 -2.59172 -0.00001 0.00000 -0.00195 -0.00195 -2.59367 D98 2.59173 0.00001 0.00000 0.00192 0.00192 2.59365 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009834 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.786437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118854 0.703787 -0.656859 2 1 0 -2.684557 1.244158 -1.413417 3 6 0 -1.176589 1.364628 0.116359 4 1 0 -1.074908 2.444872 0.022444 5 6 0 -2.118776 -0.704002 -0.656806 6 1 0 -2.684417 -1.244496 -1.413321 7 6 0 -1.176374 -1.364652 0.116431 8 1 0 -1.074608 -2.444900 0.022645 9 6 0 -0.728419 -0.779031 1.440085 10 1 0 -1.416784 -1.141953 2.215956 11 1 0 0.254857 -1.183543 1.704109 12 6 0 -0.728480 0.779163 1.440020 13 1 0 -1.416802 1.142094 2.215926 14 1 0 0.254788 1.183777 1.703928 15 6 0 0.740022 -0.694633 -0.998738 16 1 0 0.460612 -1.344622 -1.811136 17 6 0 0.740032 0.694557 -0.998836 18 1 0 0.460480 1.344488 -1.811225 19 8 0 1.822729 1.147882 -0.248917 20 8 0 1.822787 -1.147819 -0.248792 21 6 0 2.430304 0.000074 0.336037 22 1 0 3.507349 0.000096 0.122518 23 1 0 2.261582 0.000136 1.421654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088302 0.000000 3 C 1.386520 2.151441 0.000000 4 H 2.140713 2.468680 1.089076 0.000000 5 C 1.407790 2.165156 2.400985 3.386215 0.000000 6 H 2.165157 2.488655 3.379496 4.273568 1.088301 7 C 2.400976 3.379489 2.729279 3.812034 1.386533 8 H 3.386209 4.273566 3.812045 4.889772 2.140716 9 C 2.920485 4.007774 2.558981 3.538829 2.517077 10 H 3.486076 4.524724 3.278559 4.218257 2.989541 11 H 3.843265 4.924719 3.326133 4.214459 3.382013 12 C 2.517086 3.490639 1.515140 2.214525 2.920511 13 H 2.989629 3.845745 2.124949 2.574002 3.486177 14 H 3.381994 4.285001 2.145209 2.487135 3.843251 15 C 3.200880 3.957097 3.026118 3.767396 2.879189 16 H 3.490269 4.092927 3.706170 4.481083 2.897605 17 C 2.879281 3.493100 2.316481 2.720408 3.200896 18 H 2.897589 3.171683 2.529027 2.632604 3.490209 19 O 3.987444 4.656282 3.029242 3.186239 4.373935 20 O 4.373957 5.233934 3.929628 4.623596 3.987401 21 C 4.709128 5.547084 3.862633 4.285077 4.709096 22 H 5.723353 6.499730 4.878653 5.194615 5.723319 23 H 4.899343 5.835196 3.922582 4.366542 4.899321 6 7 8 9 10 6 H 0.000000 7 C 2.151459 0.000000 8 H 2.468695 1.089077 0.000000 9 C 3.490633 1.515149 2.214521 0.000000 10 H 3.845655 2.124946 2.573979 1.098878 0.000000 11 H 4.285023 2.145214 2.487131 1.095523 1.748742 12 C 4.007798 2.558992 3.538833 1.558194 2.183238 13 H 4.524831 3.278637 4.218306 2.183237 2.284048 14 H 4.924701 3.326088 4.214416 2.211091 2.909526 15 C 3.492995 2.316268 2.720210 2.848035 3.896943 16 H 3.171670 2.528960 2.632540 3.507724 4.447826 17 C 3.957092 3.026016 3.767298 3.205643 4.284800 18 H 4.092865 3.706020 4.480964 4.061260 5.091630 19 O 5.233897 3.929494 4.623461 3.615810 4.670480 20 O 4.656218 3.029087 3.186063 3.081715 4.070607 21 C 5.547033 3.862489 4.284918 3.435616 4.431524 22 H 6.499675 4.878507 5.194450 4.503860 5.471183 23 H 5.835161 3.922473 4.366416 3.089911 3.932640 11 12 13 14 15 11 H 0.000000 12 C 2.211088 0.000000 13 H 2.909465 1.098880 0.000000 14 H 2.367320 1.095525 1.748740 0.000000 15 C 2.789230 3.205638 4.284801 3.326903 0.000000 16 H 3.524944 4.061332 5.091726 4.334840 1.077286 17 C 3.326946 2.848105 3.897039 2.789217 1.389190 18 H 4.334835 3.507679 4.447819 3.524832 2.212757 19 O 3.421707 3.081741 4.070632 2.504662 2.264806 20 O 2.504697 3.615842 4.670490 3.421707 1.392902 21 C 2.829336 3.435647 4.431525 2.829337 2.263027 22 H 3.805409 4.503887 5.471177 3.805406 3.065609 23 H 2.346875 3.089934 3.932613 2.346893 2.942133 16 17 18 19 20 16 H 0.000000 17 C 2.212726 0.000000 18 H 2.689110 1.077281 0.000000 19 O 3.241676 1.392880 2.082110 0.000000 20 O 2.082107 2.264791 3.241708 2.295702 0.000000 21 C 3.209087 2.263009 3.209110 1.424353 1.424346 22 H 3.850959 3.065576 3.850996 2.072034 2.072035 23 H 3.937359 2.942127 3.937355 2.073818 2.073821 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098651 1.799914 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 2.110227 -0.703786 -0.725809 2 1 0 2.650275 -1.244137 -1.500902 3 6 0 1.194373 -1.364643 0.078505 4 1 0 1.089593 -2.444884 -0.011988 5 6 0 2.110165 0.704004 -0.725707 6 1 0 2.650164 1.244517 -1.500720 7 6 0 1.194189 1.364636 0.078673 8 1 0 1.089352 2.444889 -0.011617 9 6 0 0.790801 0.778976 1.416566 10 1 0 1.504763 1.141866 2.168964 11 1 0 -0.183079 1.183488 1.713379 12 6 0 0.790843 -0.779218 1.416447 13 1 0 1.504756 -1.142182 2.168859 14 1 0 -0.183040 -1.183832 1.713118 15 6 0 -0.758479 0.694672 -0.971723 16 1 0 -0.506422 1.344685 -1.793000 17 6 0 -0.758506 -0.694518 -0.971867 18 1 0 -0.506320 -1.344424 -1.793182 19 8 0 -1.815491 -1.147858 -0.186130 20 8 0 -1.815521 1.147844 -0.185928 21 6 0 -2.403126 -0.000063 0.418877 22 1 0 -3.486717 -0.000067 0.241542 23 1 0 -2.198149 -0.000162 1.498237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100645 1.0129582 0.9488546 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 650.5604186742 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 -0.000345 -0.000013 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668685 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000030574 0.000052341 0.000003967 2 1 -0.000004974 0.000004312 0.000008208 3 6 -0.000100643 -0.000009436 0.000022475 4 1 0.000027432 -0.000005697 -0.000013621 5 6 0.000035636 -0.000053172 0.000005585 6 1 -0.000004818 -0.000004532 0.000007997 7 6 -0.000107195 0.000011000 0.000023937 8 1 0.000029111 0.000005940 -0.000014542 9 6 0.000006539 -0.000002502 -0.000036703 10 1 -0.000012202 -0.000000386 -0.000006321 11 1 -0.000003089 0.000010245 0.000047147 12 6 0.000006192 0.000002056 -0.000034701 13 1 -0.000011907 0.000000254 -0.000006429 14 1 -0.000003881 -0.000010412 0.000046421 15 6 0.000058650 0.000131417 -0.000036137 16 1 -0.000024204 -0.000017769 0.000032648 17 6 0.000049569 -0.000130462 -0.000032670 18 1 -0.000022269 0.000017812 0.000030835 19 8 -0.000011291 0.000069807 -0.000020852 20 8 -0.000013173 -0.000070234 -0.000019986 21 6 0.000095627 -0.000000266 -0.000003166 22 1 -0.000003136 -0.000000366 -0.000014755 23 1 -0.000016548 0.000000049 0.000010661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131417 RMS 0.000039497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049866 RMS 0.000012911 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 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 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 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40976 0.43195 Eigenvectors required to have negative eigenvalues: R6 R11 D79 D77 D86 1 -0.56750 -0.56581 -0.16964 0.16889 0.14629 D82 R20 D73 D75 D5 1 -0.14558 0.13203 -0.11836 0.11735 -0.10489 RFO step: Lambda0=2.269050473D-07 Lambda=-9.95583739D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117713 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R2 2.62014 -0.00004 0.00000 0.00025 0.00025 2.62039 R3 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R4 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R5 2.86320 -0.00001 0.00000 -0.00001 -0.00001 2.86319 R6 4.37752 0.00004 0.00000 -0.00281 -0.00281 4.37471 R7 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R8 2.62017 -0.00004 0.00000 0.00011 0.00011 2.62028 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 2.86322 -0.00001 0.00000 -0.00011 -0.00011 2.86311 R11 4.37711 0.00004 0.00000 -0.00054 -0.00054 4.37658 R12 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R13 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43495 0.00001 0.00000 0.00860 0.00860 4.44355 R16 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R17 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R18 4.43499 0.00002 0.00000 0.00867 0.00868 4.44366 R19 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03572 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63220 0.00002 0.00000 -0.00007 -0.00007 2.63213 R22 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R23 2.63216 0.00002 0.00000 0.00017 0.00017 2.63233 R24 2.69164 0.00003 0.00000 0.00030 0.00030 2.69193 R25 2.69162 0.00003 0.00000 0.00038 0.00037 2.69200 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 A1 2.09934 0.00000 0.00000 0.00008 0.00008 2.09942 A2 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A3 2.06753 0.00000 0.00000 -0.00020 -0.00020 2.06733 A4 2.08072 0.00000 0.00000 0.00010 0.00010 2.08082 A5 2.09904 0.00000 0.00000 -0.00046 -0.00046 2.09858 A6 1.72738 0.00000 0.00000 0.00017 0.00018 1.72755 A7 2.01640 0.00000 0.00000 -0.00002 -0.00002 2.01637 A8 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A9 1.63494 0.00000 0.00000 0.00116 0.00116 1.63611 A10 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A11 2.06750 0.00000 0.00000 -0.00003 -0.00003 2.06747 A12 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A13 2.08071 0.00000 0.00000 0.00018 0.00019 2.08089 A14 2.09900 0.00000 0.00000 -0.00022 -0.00022 2.09878 A15 1.72746 0.00000 0.00000 -0.00028 -0.00028 1.72718 A16 2.01638 0.00000 0.00000 0.00008 0.00008 2.01646 A17 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A18 1.63503 0.00000 0.00000 0.00066 0.00066 1.63569 A19 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A20 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A21 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96751 A22 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A23 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A24 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A25 2.15582 0.00001 0.00000 0.00011 0.00010 2.15592 A26 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A27 1.87966 -0.00001 0.00000 -0.00030 -0.00030 1.87937 A28 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A29 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A30 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A31 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A32 2.15582 0.00001 0.00000 -0.00004 -0.00004 2.15578 A33 1.54474 -0.00002 0.00000 -0.00088 -0.00088 1.54386 A34 1.86430 0.00000 0.00000 -0.00019 -0.00019 1.86410 A35 1.86483 0.00000 0.00000 0.00067 0.00067 1.86550 A36 2.21844 0.00001 0.00000 0.00017 0.00017 2.21861 A37 1.99471 -0.00002 0.00000 -0.00008 -0.00008 1.99463 A38 1.90222 0.00002 0.00000 0.00021 0.00021 1.90243 A39 1.86421 0.00000 0.00000 0.00031 0.00031 1.86452 A40 1.54462 -0.00002 0.00000 -0.00014 -0.00014 1.54448 A41 1.86481 0.00000 0.00000 0.00080 0.00080 1.86561 A42 2.21850 0.00001 0.00000 -0.00021 -0.00021 2.21829 A43 1.90226 0.00002 0.00000 -0.00003 -0.00003 1.90223 A44 1.99475 -0.00002 0.00000 -0.00032 -0.00032 1.99443 A45 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 A46 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91616 0.00000 0.00000 0.00001 0.00001 1.91617 A49 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A50 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A51 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91787 A52 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05727 -0.00001 0.00000 -0.00243 -0.00243 1.05484 A54 1.82369 0.00001 0.00000 -0.00022 -0.00022 1.82347 A55 1.82368 0.00001 0.00000 -0.00010 -0.00010 1.82358 D1 0.09811 -0.00001 0.00000 -0.00028 -0.00028 0.09783 D2 2.78437 0.00000 0.00000 -0.00122 -0.00122 2.78315 D3 -1.75997 0.00000 0.00000 0.00016 0.00016 -1.75981 D4 2.99684 -0.00001 0.00000 -0.00036 -0.00036 2.99648 D5 -0.60008 0.00000 0.00000 -0.00130 -0.00130 -0.60139 D6 1.13877 0.00000 0.00000 0.00007 0.00007 1.13884 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89995 0.00000 0.00000 0.00022 0.00022 2.90017 D9 -2.90000 0.00000 0.00000 0.00009 0.00009 -2.89991 D10 -0.00005 0.00000 0.00000 0.00030 0.00030 0.00025 D11 0.56838 0.00000 0.00000 0.00140 0.00140 0.56978 D12 -1.53710 0.00000 0.00000 0.00176 0.00176 -1.53535 D13 2.74901 0.00000 0.00000 0.00165 0.00165 2.75066 D14 -3.01256 0.00001 0.00000 0.00053 0.00054 -3.01203 D15 1.16514 0.00001 0.00000 0.00089 0.00089 1.16603 D16 -0.83193 0.00001 0.00000 0.00078 0.00078 -0.83115 D17 -1.22260 0.00000 0.00000 0.00057 0.00057 -1.22203 D18 2.95510 0.00000 0.00000 0.00093 0.00093 2.95603 D19 0.95803 0.00000 0.00000 0.00082 0.00082 0.95885 D20 -0.98636 0.00000 0.00000 -0.00018 -0.00018 -0.98655 D21 1.25649 0.00000 0.00000 -0.00039 -0.00039 1.25610 D22 -3.02021 -0.00002 0.00000 -0.00069 -0.00069 -3.02090 D23 -3.11367 0.00000 0.00000 -0.00020 -0.00020 -3.11387 D24 -0.87081 0.00001 0.00000 -0.00041 -0.00041 -0.87122 D25 1.13567 -0.00002 0.00000 -0.00071 -0.00071 1.13496 D26 1.13298 0.00000 0.00000 -0.00036 -0.00036 1.13262 D27 -2.90735 0.00001 0.00000 -0.00057 -0.00057 -2.90792 D28 -0.90087 -0.00002 0.00000 -0.00087 -0.00087 -0.90174 D29 -2.99691 0.00001 0.00000 0.00075 0.00075 -2.99615 D30 0.60020 0.00000 0.00000 0.00060 0.00060 0.60080 D31 -1.13879 0.00000 0.00000 0.00004 0.00004 -1.13875 D32 -0.09823 0.00001 0.00000 0.00098 0.00098 -0.09725 D33 -2.78430 0.00000 0.00000 0.00083 0.00083 -2.78348 D34 1.75989 0.00000 0.00000 0.00027 0.00027 1.76016 D35 1.53695 0.00000 0.00000 -0.00076 -0.00076 1.53619 D36 -2.74917 0.00000 0.00000 -0.00067 -0.00067 -2.74983 D37 -0.56854 0.00000 0.00000 -0.00042 -0.00042 -0.56896 D38 -1.16512 -0.00001 0.00000 -0.00093 -0.00093 -1.16606 D39 0.83195 -0.00001 0.00000 -0.00084 -0.00084 0.83111 D40 3.01258 -0.00001 0.00000 -0.00060 -0.00060 3.01198 D41 -2.95512 0.00000 0.00000 -0.00072 -0.00072 -2.95584 D42 -0.95805 0.00000 0.00000 -0.00063 -0.00063 -0.95868 D43 1.22258 0.00000 0.00000 -0.00039 -0.00039 1.22219 D44 -1.25647 0.00000 0.00000 0.00026 0.00026 -1.25620 D45 0.98638 0.00000 0.00000 0.00008 0.00008 0.98647 D46 3.02024 0.00002 0.00000 0.00056 0.00056 3.02080 D47 0.87085 -0.00001 0.00000 0.00023 0.00023 0.87108 D48 3.11370 0.00000 0.00000 0.00005 0.00005 3.11375 D49 -1.13563 0.00002 0.00000 0.00053 0.00053 -1.13511 D50 2.90738 -0.00001 0.00000 0.00039 0.00039 2.90777 D51 -1.13295 0.00000 0.00000 0.00020 0.00020 -1.13275 D52 0.90090 0.00002 0.00000 0.00068 0.00068 0.90158 D53 1.77397 -0.00001 0.00000 -0.00293 -0.00293 1.77103 D54 -2.48952 -0.00001 0.00000 -0.00293 -0.00293 -2.49244 D55 -0.41738 -0.00001 0.00000 -0.00320 -0.00320 -0.42058 D56 0.00008 0.00000 0.00000 -0.00053 -0.00053 -0.00044 D57 2.08963 -0.00001 0.00000 -0.00100 -0.00100 2.08863 D58 -2.15936 -0.00001 0.00000 -0.00121 -0.00121 -2.16057 D59 -2.08945 0.00001 0.00000 -0.00014 -0.00014 -2.08958 D60 0.00009 0.00000 0.00000 -0.00061 -0.00061 -0.00051 D61 2.03429 0.00000 0.00000 -0.00082 -0.00082 2.03347 D62 2.15953 0.00001 0.00000 0.00014 0.00014 2.15967 D63 -2.03412 0.00000 0.00000 -0.00033 -0.00033 -2.03445 D64 0.00008 0.00000 0.00000 -0.00054 -0.00054 -0.00046 D65 0.45140 0.00001 0.00000 0.00345 0.00345 0.45485 D66 -1.27090 0.00001 0.00000 0.00388 0.00388 -1.26702 D67 -1.77410 0.00001 0.00000 0.00373 0.00373 -1.77037 D68 0.41724 0.00001 0.00000 0.00403 0.00403 0.42127 D69 2.48937 0.00001 0.00000 0.00379 0.00379 2.49317 D70 -0.45134 -0.00001 0.00000 -0.00382 -0.00382 -0.45516 D71 1.27099 -0.00001 0.00000 -0.00445 -0.00445 1.26655 D72 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D73 -1.76635 0.00002 0.00000 0.00005 0.00005 -1.76630 D74 2.00881 0.00001 0.00000 0.00110 0.00110 2.00991 D75 1.76655 -0.00002 0.00000 -0.00124 -0.00124 1.76531 D76 0.00020 0.00000 0.00000 -0.00121 -0.00121 -0.00101 D77 -2.50782 -0.00001 0.00000 -0.00016 -0.00016 -2.50798 D78 -2.00887 -0.00001 0.00000 -0.00076 -0.00076 -2.00963 D79 2.50797 0.00001 0.00000 -0.00074 -0.00074 2.50723 D80 -0.00006 0.00000 0.00000 0.00031 0.00031 0.00026 D81 -1.90934 -0.00001 0.00000 -0.00114 -0.00114 -1.91048 D82 2.69605 0.00002 0.00000 -0.00041 -0.00041 2.69564 D83 0.09918 0.00000 0.00000 -0.00091 -0.00091 0.09827 D84 1.90934 0.00001 0.00000 0.00117 0.00117 1.91051 D85 -0.09909 0.00000 0.00000 0.00040 0.00040 -0.09868 D86 -2.69620 -0.00002 0.00000 0.00128 0.00128 -2.69492 D87 0.15870 0.00000 0.00000 -0.00096 -0.00096 0.15774 D88 2.24126 0.00000 0.00000 -0.00102 -0.00102 2.24024 D89 -1.92707 0.00002 0.00000 -0.00078 -0.00078 -1.92785 D90 -0.15874 0.00000 0.00000 0.00116 0.00116 -0.15758 D91 -2.24129 0.00000 0.00000 0.00117 0.00117 -2.24012 D92 1.92703 -0.00002 0.00000 0.00102 0.00102 1.92805 D93 1.57738 -0.00001 0.00000 -0.00136 -0.00136 1.57602 D94 0.48152 -0.00001 0.00000 0.00123 0.00123 0.48275 D95 -0.48152 0.00001 0.00000 -0.00125 -0.00125 -0.48277 D96 -1.57738 0.00001 0.00000 0.00134 0.00134 -1.57604 D97 -2.59367 0.00000 0.00000 -0.00124 -0.00124 -2.59491 D98 2.59365 0.00000 0.00000 0.00135 0.00135 2.59500 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006524 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-3.843367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118338 0.703796 -0.657148 2 1 0 -2.683861 1.244272 -1.413757 3 6 0 -1.175831 1.364401 0.116212 4 1 0 -1.073548 2.444574 0.022198 5 6 0 -2.118411 -0.703960 -0.657010 6 1 0 -2.684000 -1.244510 -1.413525 7 6 0 -1.176280 -1.364651 0.116625 8 1 0 -1.073939 -2.444813 0.022584 9 6 0 -0.729510 -0.779117 1.440652 10 1 0 -1.418904 -1.141907 2.215696 11 1 0 0.253431 -1.183480 1.706239 12 6 0 -0.729585 0.779042 1.440544 13 1 0 -1.419404 1.141883 2.215172 14 1 0 0.253191 1.183518 1.706524 15 6 0 0.739951 -0.694541 -0.998181 16 1 0 0.459799 -1.344618 -1.810216 17 6 0 0.739630 0.694675 -0.998095 18 1 0 0.459923 1.344467 -1.810545 19 8 0 1.823046 1.148151 -0.249138 20 8 0 1.823226 -1.147838 -0.249109 21 6 0 2.431871 0.000233 0.334680 22 1 0 3.508494 0.000289 0.119066 23 1 0 2.265026 0.000200 1.420596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088296 0.000000 3 C 1.386652 2.151602 0.000000 4 H 2.140889 2.468967 1.089071 0.000000 5 C 1.407756 2.165181 2.400926 3.386197 0.000000 6 H 2.165173 2.488782 3.379509 4.273663 1.088302 7 C 2.400973 3.379549 2.729052 3.811780 1.386591 8 H 3.386229 4.273672 3.811726 4.889387 2.140873 9 C 2.920383 4.007648 2.558908 3.538722 2.516919 10 H 3.485550 4.524035 3.278489 4.218239 2.988903 11 H 3.843526 4.925042 3.326059 4.214219 3.382383 12 C 2.516865 3.490368 1.515135 2.214501 2.920251 13 H 2.988420 3.844276 2.124729 2.574054 3.484993 14 H 3.382488 4.285571 2.145674 2.487459 3.843613 15 C 3.200229 3.956538 3.025117 3.766165 2.878667 16 H 3.488890 4.091715 3.704753 4.479606 2.896118 17 C 2.878247 3.492151 2.314995 2.718594 3.200144 18 H 2.896241 3.170309 2.527545 2.630726 3.489199 19 O 3.987283 4.655941 3.028780 3.185058 4.373987 20 O 4.373896 5.233778 3.929268 4.622806 3.987470 21 C 4.709896 5.547556 3.863185 4.284905 4.710033 22 H 5.723518 6.499408 4.878905 5.194133 5.723663 23 H 4.901627 5.837187 3.924533 4.367672 4.901715 6 7 8 9 10 6 H 0.000000 7 C 2.151515 0.000000 8 H 2.468894 1.089067 0.000000 9 C 3.490409 1.515091 2.214519 0.000000 10 H 3.844768 2.124753 2.574161 1.098896 0.000000 11 H 4.285458 2.145639 2.487481 1.095545 1.748708 12 C 4.007519 2.558850 3.538704 1.558158 2.183132 13 H 4.523441 3.278066 4.217959 2.183134 2.283789 14 H 4.925152 3.326309 4.214465 2.210955 2.909082 15 C 3.492624 2.315984 2.719486 2.848574 3.897408 16 H 3.170309 2.527821 2.630957 3.507477 4.447312 17 C 3.956547 3.025581 3.766591 3.205920 4.284945 18 H 4.092027 3.705465 4.480149 4.061360 5.091430 19 O 5.233937 3.929875 4.623391 3.617361 4.672260 20 O 4.656211 3.029490 3.185832 3.083458 4.072678 21 C 5.547770 3.863834 4.285599 3.438734 4.435219 22 H 6.499642 4.879567 5.194855 4.507188 5.475374 23 H 5.837329 3.925015 4.368204 3.094347 3.938011 11 12 13 14 15 11 H 0.000000 12 C 2.210974 0.000000 13 H 2.909416 1.098888 0.000000 14 H 2.366998 1.095534 1.748723 0.000000 15 C 2.790994 3.205988 4.284963 3.328584 0.000000 16 H 3.526189 4.061035 5.090957 4.336084 1.077259 17 C 3.328255 2.848274 3.896987 2.791157 1.389217 18 H 4.336003 3.507736 4.447394 3.526814 2.212669 19 O 3.423988 3.083373 4.072635 2.508050 2.264878 20 O 2.507770 3.617269 4.672275 3.424140 1.392865 21 C 2.833364 3.438645 4.435305 2.833508 2.263145 22 H 3.809969 4.507113 5.475498 3.810125 3.065266 23 H 2.351426 3.094299 3.938251 2.351484 2.942618 16 17 18 19 20 16 H 0.000000 17 C 2.212818 0.000000 18 H 2.689085 1.077283 0.000000 19 O 3.241806 1.392971 2.081978 0.000000 20 O 2.081997 2.264954 3.241645 2.295989 0.000000 21 C 3.209093 2.263232 3.208977 1.424509 1.424544 22 H 3.850382 3.065425 3.850194 2.072172 2.072167 23 H 3.937706 2.942652 3.937731 2.073922 2.073908 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800054 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 2.109433 -0.704351 -0.726593 2 1 0 2.648929 -1.245216 -1.501705 3 6 0 1.193580 -1.364505 0.078524 4 1 0 1.088029 -2.444702 -0.011529 5 6 0 2.109696 0.703405 -0.727034 6 1 0 2.649403 1.243566 -1.502497 7 6 0 1.194402 1.364546 0.077804 8 1 0 1.089075 2.444685 -0.013159 9 6 0 0.792666 0.779613 1.416446 10 1 0 1.507969 1.142616 2.167541 11 1 0 -0.180660 1.184227 1.715014 12 6 0 0.792532 -0.778545 1.416973 13 1 0 1.508151 -1.141173 2.167936 14 1 0 -0.180722 -1.182771 1.716260 15 6 0 -0.758584 0.694263 -0.971171 16 1 0 -0.506018 1.343971 -1.792497 17 6 0 -0.758443 -0.694953 -0.970527 18 1 0 -0.506507 -1.345114 -1.791720 19 8 0 -1.815925 -1.147968 -0.185111 20 8 0 -1.815801 1.148021 -0.186016 21 6 0 -2.404470 0.000274 0.418528 22 1 0 -3.487780 0.000288 0.239510 23 1 0 -2.200933 0.000723 1.498168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126925 0.9486267 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 650.5224797744 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000226 -0.000191 0.000053 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668956 A.U. after 9 cycles NFock= 9 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 0.000010755 -0.000009759 -0.000000857 2 1 0.000000638 -0.000000426 -0.000001569 3 6 -0.000002960 -0.000013070 0.000002109 4 1 0.000001676 -0.000000400 -0.000006528 5 6 -0.000014445 0.000013542 -0.000006738 6 1 -0.000000414 0.000001323 -0.000000394 7 6 0.000027829 0.000005088 -0.000006111 8 1 -0.000006838 -0.000001110 -0.000001334 9 6 -0.000007262 -0.000004827 0.000016883 10 1 0.000003785 0.000001692 0.000000688 11 1 0.000007131 -0.000004990 -0.000010737 12 6 -0.000006525 0.000006993 0.000007128 13 1 0.000003202 -0.000001075 0.000001713 14 1 0.000011659 0.000005678 -0.000007992 15 6 -0.000025222 -0.000032342 0.000022518 16 1 0.000008184 -0.000002013 -0.000006419 17 6 0.000019798 0.000028860 0.000007180 18 1 -0.000002801 0.000002102 0.000003121 19 8 0.000009619 -0.000051612 0.000018922 20 8 0.000019089 0.000053295 0.000015514 21 6 -0.000045376 0.000001394 -0.000039853 22 1 -0.000001086 0.000001676 -0.000003433 23 1 -0.000010435 -0.000000018 -0.000003810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053295 RMS 0.000015547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045524 RMS 0.000006325 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 --- -0.03931 0.00054 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R6 R11 D79 D77 D86 1 -0.56692 -0.56316 -0.17231 0.17094 0.14906 D82 R20 D73 D75 D5 1 -0.14774 0.13153 -0.11645 0.11481 -0.10636 RFO step: Lambda0=1.129891260D-08 Lambda=-1.24962038D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043583 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R2 2.62039 0.00000 0.00000 -0.00021 -0.00021 2.62018 R3 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R4 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R5 2.86319 0.00000 0.00000 -0.00012 -0.00012 2.86308 R6 4.37471 -0.00001 0.00000 0.00308 0.00308 4.37778 R7 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R8 2.62028 0.00001 0.00000 0.00014 0.00014 2.62042 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86311 0.00000 0.00000 0.00014 0.00014 2.86325 R11 4.37658 -0.00001 0.00000 -0.00263 -0.00263 4.37394 R12 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R13 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07026 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 4.44355 0.00000 0.00000 -0.00102 -0.00102 4.44253 R16 2.07660 0.00000 0.00000 0.00002 0.00002 2.07661 R17 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R18 4.44366 -0.00001 0.00000 -0.00133 -0.00133 4.44233 R19 2.03572 0.00000 0.00000 0.00007 0.00007 2.03579 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R21 2.63213 -0.00001 0.00000 0.00027 0.00027 2.63240 R22 2.03577 0.00000 0.00000 -0.00007 -0.00007 2.03570 R23 2.63233 -0.00002 0.00000 -0.00034 -0.00034 2.63199 R24 2.69193 -0.00005 0.00000 -0.00007 -0.00007 2.69186 R25 2.69200 -0.00004 0.00000 -0.00027 -0.00027 2.69173 R26 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R27 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 A1 2.09942 0.00000 0.00000 -0.00010 -0.00010 2.09932 A2 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A3 2.06733 0.00000 0.00000 0.00022 0.00022 2.06755 A4 2.08082 0.00000 0.00000 0.00007 0.00007 2.08089 A5 2.09858 0.00000 0.00000 0.00039 0.00039 2.09897 A6 1.72755 0.00000 0.00000 -0.00060 -0.00060 1.72696 A7 2.01637 0.00000 0.00000 0.00015 0.00015 2.01652 A8 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73923 A9 1.63611 0.00000 0.00000 -0.00074 -0.00074 1.63537 A10 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A11 2.06747 0.00000 0.00000 -0.00020 -0.00020 2.06727 A12 2.09936 0.00000 0.00000 0.00009 0.00009 2.09945 A13 2.08089 0.00000 0.00000 -0.00014 -0.00014 2.08075 A14 2.09878 0.00000 0.00000 -0.00022 -0.00022 2.09856 A15 1.72718 0.00000 0.00000 0.00055 0.00055 1.72773 A16 2.01646 0.00000 0.00000 -0.00012 -0.00012 2.01634 A17 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A18 1.63569 0.00000 0.00000 0.00054 0.00054 1.63623 A19 1.87944 0.00000 0.00000 -0.00007 -0.00007 1.87937 A20 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91104 A21 1.96751 0.00000 0.00000 0.00003 0.00003 1.96754 A22 1.84423 0.00000 0.00000 0.00008 0.00008 1.84431 A23 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A24 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A25 2.15592 -0.00001 0.00000 -0.00025 -0.00025 2.15567 A26 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A27 1.87937 0.00000 0.00000 0.00016 0.00016 1.87953 A28 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A29 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A30 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A31 1.84427 0.00000 0.00000 -0.00006 -0.00006 1.84422 A32 2.15578 -0.00001 0.00000 0.00016 0.00016 2.15594 A33 1.54386 0.00000 0.00000 0.00092 0.00092 1.54478 A34 1.86410 0.00000 0.00000 0.00062 0.00062 1.86472 A35 1.86550 0.00001 0.00000 0.00014 0.00014 1.86564 A36 2.21861 0.00000 0.00000 -0.00040 -0.00040 2.21820 A37 1.99463 0.00001 0.00000 -0.00030 -0.00030 1.99433 A38 1.90243 -0.00001 0.00000 -0.00035 -0.00035 1.90208 A39 1.86452 0.00000 0.00000 -0.00065 -0.00065 1.86387 A40 1.54448 0.00000 0.00000 -0.00097 -0.00097 1.54351 A41 1.86561 0.00001 0.00000 -0.00017 -0.00017 1.86544 A42 2.21829 0.00000 0.00000 0.00056 0.00056 2.21885 A43 1.90223 -0.00001 0.00000 0.00026 0.00026 1.90249 A44 1.99443 0.00000 0.00000 0.00031 0.00031 1.99474 A45 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 A46 1.86544 0.00001 0.00000 0.00007 0.00007 1.86551 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A48 1.91617 0.00000 0.00000 -0.00007 -0.00007 1.91610 A49 1.91793 0.00000 0.00000 -0.00011 -0.00011 1.91782 A50 1.91612 0.00000 0.00000 0.00008 0.00008 1.91620 A51 1.91787 0.00000 0.00000 0.00008 0.00008 1.91795 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A53 1.05484 0.00001 0.00000 0.00034 0.00034 1.05518 A54 1.82347 0.00000 0.00000 0.00029 0.00029 1.82377 A55 1.82358 0.00000 0.00000 -0.00002 -0.00002 1.82356 D1 0.09783 0.00000 0.00000 -0.00090 -0.00090 0.09693 D2 2.78315 0.00000 0.00000 0.00063 0.00063 2.78378 D3 -1.75981 0.00000 0.00000 -0.00051 -0.00051 -1.76032 D4 2.99648 0.00000 0.00000 -0.00050 -0.00050 2.99597 D5 -0.60139 0.00000 0.00000 0.00103 0.00103 -0.60035 D6 1.13884 0.00000 0.00000 -0.00011 -0.00011 1.13873 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90017 0.00000 0.00000 -0.00038 -0.00038 2.89979 D9 -2.89991 0.00000 0.00000 -0.00039 -0.00039 -2.90031 D10 0.00025 0.00000 0.00000 -0.00077 -0.00077 -0.00052 D11 0.56978 0.00000 0.00000 -0.00139 -0.00139 0.56839 D12 -1.53535 0.00000 0.00000 -0.00146 -0.00146 -1.53681 D13 2.75066 0.00000 0.00000 -0.00144 -0.00144 2.74922 D14 -3.01203 0.00000 0.00000 0.00007 0.00007 -3.01196 D15 1.16603 0.00000 0.00000 0.00000 0.00000 1.16603 D16 -0.83115 0.00000 0.00000 0.00002 0.00002 -0.83113 D17 -1.22203 0.00000 0.00000 -0.00032 -0.00032 -1.22235 D18 2.95603 0.00000 0.00000 -0.00039 -0.00039 2.95564 D19 0.95885 0.00000 0.00000 -0.00036 -0.00036 0.95849 D20 -0.98655 0.00000 0.00000 0.00012 0.00012 -0.98643 D21 1.25610 0.00000 0.00000 0.00022 0.00022 1.25632 D22 -3.02090 0.00000 0.00000 0.00022 0.00022 -3.02069 D23 -3.11387 0.00000 0.00000 0.00023 0.00023 -3.11364 D24 -0.87122 0.00000 0.00000 0.00034 0.00034 -0.87089 D25 1.13496 0.00001 0.00000 0.00033 0.00033 1.13529 D26 1.13262 0.00000 0.00000 0.00025 0.00025 1.13287 D27 -2.90792 0.00001 0.00000 0.00035 0.00035 -2.90757 D28 -0.90174 0.00001 0.00000 0.00035 0.00035 -0.90139 D29 -2.99615 0.00000 0.00000 -0.00048 -0.00048 -2.99664 D30 0.60080 0.00000 0.00000 0.00074 0.00074 0.60155 D31 -1.13875 0.00000 0.00000 -0.00017 -0.00017 -1.13892 D32 -0.09725 0.00000 0.00000 -0.00087 -0.00087 -0.09812 D33 -2.78348 0.00000 0.00000 0.00036 0.00036 -2.78312 D34 1.76016 0.00000 0.00000 -0.00056 -0.00056 1.75960 D35 1.53619 0.00000 0.00000 -0.00111 -0.00111 1.53508 D36 -2.74983 0.00000 0.00000 -0.00108 -0.00108 -2.75092 D37 -0.56896 0.00000 0.00000 -0.00111 -0.00111 -0.57007 D38 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D39 0.83111 0.00000 0.00000 0.00011 0.00011 0.83121 D40 3.01198 0.00000 0.00000 0.00008 0.00008 3.01206 D41 -2.95584 0.00000 0.00000 -0.00018 -0.00018 -2.95603 D42 -0.95868 0.00000 0.00000 -0.00016 -0.00016 -0.95883 D43 1.22219 0.00000 0.00000 -0.00019 -0.00019 1.22201 D44 -1.25620 0.00000 0.00000 0.00010 0.00010 -1.25610 D45 0.98647 0.00000 0.00000 0.00014 0.00014 0.98660 D46 3.02080 -0.00001 0.00000 0.00011 0.00011 3.02090 D47 0.87108 0.00000 0.00000 0.00012 0.00012 0.87120 D48 3.11375 0.00000 0.00000 0.00015 0.00015 3.11390 D49 -1.13511 -0.00001 0.00000 0.00013 0.00013 -1.13498 D50 2.90777 0.00000 0.00000 0.00012 0.00012 2.90788 D51 -1.13275 0.00000 0.00000 0.00015 0.00015 -1.13260 D52 0.90158 -0.00001 0.00000 0.00012 0.00012 0.90170 D53 1.77103 0.00000 0.00000 -0.00067 -0.00067 1.77036 D54 -2.49244 0.00000 0.00000 -0.00074 -0.00074 -2.49318 D55 -0.42058 0.00000 0.00000 -0.00066 -0.00066 -0.42124 D56 -0.00044 0.00000 0.00000 0.00135 0.00135 0.00091 D57 2.08863 0.00000 0.00000 0.00152 0.00152 2.09015 D58 -2.16057 0.00001 0.00000 0.00147 0.00147 -2.15910 D59 -2.08958 0.00000 0.00000 0.00141 0.00141 -2.08818 D60 -0.00051 0.00000 0.00000 0.00157 0.00157 0.00106 D61 2.03347 0.00000 0.00000 0.00152 0.00152 2.03499 D62 2.15967 -0.00001 0.00000 0.00129 0.00129 2.16096 D63 -2.03445 0.00000 0.00000 0.00146 0.00146 -2.03299 D64 -0.00046 0.00000 0.00000 0.00140 0.00140 0.00094 D65 0.45485 0.00000 0.00000 0.00008 0.00008 0.45493 D66 -1.26702 0.00000 0.00000 0.00019 0.00019 -1.26683 D67 -1.77037 0.00000 0.00000 -0.00136 -0.00136 -1.77173 D68 0.42127 0.00000 0.00000 -0.00145 -0.00146 0.41982 D69 2.49317 0.00000 0.00000 -0.00148 -0.00148 2.49169 D70 -0.45516 0.00000 0.00000 0.00086 0.00086 -0.45430 D71 1.26655 0.00000 0.00000 0.00127 0.00127 1.26781 D72 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D73 -1.76630 0.00000 0.00000 0.00152 0.00152 -1.76478 D74 2.00991 0.00000 0.00000 -0.00047 -0.00047 2.00944 D75 1.76531 0.00000 0.00000 0.00149 0.00149 1.76680 D76 -0.00101 0.00001 0.00000 0.00308 0.00308 0.00207 D77 -2.50798 0.00001 0.00000 0.00109 0.00109 -2.50690 D78 -2.00963 -0.00001 0.00000 -0.00038 -0.00038 -2.01001 D79 2.50723 0.00000 0.00000 0.00120 0.00121 2.50844 D80 0.00026 0.00000 0.00000 -0.00078 -0.00078 -0.00053 D81 -1.91048 0.00000 0.00000 0.00015 0.00015 -1.91033 D82 2.69564 -0.00001 0.00000 -0.00087 -0.00087 2.69477 D83 0.09827 0.00000 0.00000 0.00077 0.00077 0.09904 D84 1.91051 0.00000 0.00000 -0.00024 -0.00024 1.91027 D85 -0.09868 0.00000 0.00000 0.00048 0.00048 -0.09820 D86 -2.69492 0.00000 0.00000 -0.00133 -0.00133 -2.69625 D87 0.15774 0.00000 0.00000 0.00000 0.00000 0.15774 D88 2.24024 0.00000 0.00000 0.00007 0.00007 2.24031 D89 -1.92785 0.00000 0.00000 -0.00005 -0.00005 -1.92790 D90 -0.15758 0.00000 0.00000 -0.00048 -0.00048 -0.15806 D91 -2.24012 0.00000 0.00000 -0.00045 -0.00045 -2.24057 D92 1.92805 0.00000 0.00000 -0.00055 -0.00055 1.92750 D93 1.57602 0.00001 0.00000 0.00024 0.00024 1.57626 D94 0.48275 0.00000 0.00000 -0.00016 -0.00016 0.48258 D95 -0.48277 0.00000 0.00000 0.00022 0.00022 -0.48254 D96 -1.57604 -0.00001 0.00000 -0.00017 -0.00017 -1.57622 D97 -2.59491 0.00000 0.00000 0.00007 0.00007 -2.59484 D98 2.59500 0.00000 0.00000 -0.00032 -0.00032 2.59467 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-5.683158D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118556 0.703727 -0.657034 2 1 0 -2.684225 1.244140 -1.413593 3 6 0 -1.176733 1.364682 0.116662 4 1 0 -1.074507 2.444836 0.022411 5 6 0 -2.118249 -0.704028 -0.657111 6 1 0 -2.683664 -1.244637 -1.413702 7 6 0 -1.175509 -1.364369 0.116213 8 1 0 -1.073162 -2.444552 0.022336 9 6 0 -0.729418 -0.778869 1.440569 10 1 0 -1.419268 -1.141706 2.215161 11 1 0 0.253376 -1.183280 1.706593 12 6 0 -0.729438 0.779309 1.440564 13 1 0 -1.418493 1.142114 2.215903 14 1 0 0.253605 1.183784 1.705661 15 6 0 0.739565 -0.694801 -0.998013 16 1 0 0.460159 -1.344655 -1.810531 17 6 0 0.740074 0.694416 -0.998388 18 1 0 0.459616 1.344562 -1.810245 19 8 0 1.823203 1.147778 -0.249285 20 8 0 1.823077 -1.148083 -0.249011 21 6 0 2.431665 -0.000161 0.334777 22 1 0 3.508354 -0.000192 0.119479 23 1 0 2.264504 0.000048 1.420646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088305 0.000000 3 C 1.386542 2.151451 0.000000 4 H 2.140827 2.468799 1.089067 0.000000 5 C 1.407755 2.165167 2.400987 3.386221 0.000000 6 H 2.165184 2.488777 3.379557 4.273643 1.088293 7 C 2.400890 3.379475 2.729051 3.811698 1.386665 8 H 3.386156 4.273624 3.811808 4.889388 2.140860 9 C 2.920228 4.007502 2.558833 3.538718 2.516886 10 H 3.484843 4.523298 3.277880 4.217854 2.988325 11 H 3.843643 4.925183 3.326439 4.214613 3.382512 12 C 2.516998 3.490483 1.515074 2.214545 2.920501 13 H 2.989320 3.845221 2.124805 2.574260 3.485988 14 H 3.382297 4.285351 2.145579 2.487461 3.843465 15 C 3.200157 3.956581 3.025916 3.766888 2.878090 16 H 3.489441 4.092258 3.705941 4.480527 2.896372 17 C 2.878954 3.492909 2.316623 2.720056 3.200333 18 H 2.896124 3.170355 2.528045 2.631114 3.488814 19 O 3.987594 4.656372 3.029947 3.186361 4.373849 20 O 4.374032 5.234000 3.930212 4.623714 3.987203 21 C 4.709954 5.547739 3.864053 4.285887 4.709670 22 H 5.723687 6.499746 4.879849 5.195209 5.723386 23 H 4.901340 5.837002 3.924883 4.368185 4.901155 6 7 8 9 10 6 H 0.000000 7 C 2.151629 0.000000 8 H 2.468951 1.089074 0.000000 9 C 3.490398 1.515165 2.214507 0.000000 10 H 3.844208 2.124754 2.574039 1.098880 0.000000 11 H 4.285582 2.145650 2.487415 1.095537 1.748744 12 C 4.007767 2.558953 3.538756 1.558178 2.183154 13 H 4.524519 3.278749 4.218431 2.183150 2.283820 14 H 4.924958 3.325928 4.214109 2.211022 2.909639 15 C 3.491936 2.314591 2.718220 2.848097 3.896764 16 H 3.170348 2.527478 2.630637 3.507828 4.447430 17 C 3.956565 3.024962 3.766009 3.206008 4.284974 18 H 4.091627 3.704481 4.479413 4.060855 5.090739 19 O 5.233677 3.928963 4.622504 3.617105 4.672135 20 O 4.655808 3.028480 3.184754 3.083218 4.072467 21 C 5.547296 3.862712 4.284446 3.438257 4.434936 22 H 6.499260 4.878480 5.193710 4.506699 5.475071 23 H 5.836706 3.923884 4.367076 3.093651 3.937643 11 12 13 14 15 11 H 0.000000 12 C 2.210984 0.000000 13 H 2.908951 1.098896 0.000000 14 H 2.367064 1.095560 1.748712 0.000000 15 C 2.791037 3.205875 4.284942 3.327926 0.000000 16 H 3.526892 4.061526 5.091712 4.335814 1.077295 17 C 3.328595 2.848712 3.897629 2.790701 1.389218 18 H 4.335974 3.507295 4.447262 3.525604 2.212938 19 O 3.423981 3.083397 4.072563 2.507339 2.264942 20 O 2.507906 3.617298 4.672107 3.423681 1.393006 21 C 2.833125 3.438447 4.434765 2.832842 2.263196 22 H 3.809661 4.506859 5.474822 3.809352 3.065528 23 H 2.350886 3.093757 3.937158 2.350782 2.942476 16 17 18 19 20 16 H 0.000000 17 C 2.212633 0.000000 18 H 2.689217 1.077245 0.000000 19 O 3.241543 1.392788 2.081992 0.000000 20 O 2.081953 2.264788 3.241876 2.295861 0.000000 21 C 3.208870 2.263017 3.209109 1.424472 1.424400 22 H 3.850197 3.065205 3.850584 2.072090 2.072100 23 H 3.937562 2.942407 3.937511 2.073813 2.073842 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098660 1.800056 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 2.109878 -0.702900 -0.727206 2 1 0 2.649701 -1.242683 -1.502856 3 6 0 1.194898 -1.364567 0.077471 4 1 0 1.089721 -2.444675 -0.014015 5 6 0 2.109333 0.704855 -0.726295 6 1 0 2.648720 1.246094 -1.501217 7 6 0 1.193203 1.364484 0.078960 8 1 0 1.087555 2.444711 -0.010647 9 6 0 0.792299 0.777986 1.417251 10 1 0 1.507916 1.140421 2.168298 11 1 0 -0.180993 1.182026 1.716676 12 6 0 0.792581 -0.780191 1.416164 13 1 0 1.507549 -1.143399 2.167478 14 1 0 -0.180857 -1.185037 1.714107 15 6 0 -0.758383 0.695317 -0.970260 16 1 0 -0.506752 1.345784 -1.791320 17 6 0 -0.758671 -0.693900 -0.971583 18 1 0 -0.505749 -1.343432 -1.792920 19 8 0 -1.815743 -1.147984 -0.186557 20 8 0 -1.815993 1.147877 -0.184692 21 6 0 -2.404277 -0.000564 0.418566 22 1 0 -3.487637 -0.000591 0.239841 23 1 0 -2.200450 -0.001489 1.498154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100681 1.0127147 0.9486560 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 650.5296614770 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000564 0.000014 -0.000131 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668942 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 -0.000026617 -0.000004857 -0.000005255 2 1 -0.000000758 -0.000001084 0.000000940 3 6 0.000034155 0.000007615 -0.000007893 4 1 -0.000009238 0.000001662 0.000004389 5 6 0.000024634 -0.000002895 0.000006170 6 1 0.000001452 -0.000000621 -0.000001463 7 6 -0.000028437 0.000008583 0.000009291 8 1 0.000008002 0.000001624 -0.000006274 9 6 0.000000516 -0.000002650 -0.000006789 10 1 0.000000225 -0.000000387 0.000001686 11 1 0.000005954 -0.000001664 -0.000001262 12 6 -0.000000823 -0.000002021 0.000013057 13 1 0.000001086 -0.000000828 -0.000000486 14 1 -0.000003047 0.000000249 -0.000006940 15 6 0.000042727 -0.000000475 -0.000015642 16 1 -0.000011813 -0.000000205 0.000009397 17 6 -0.000049139 0.000007143 0.000015049 18 1 0.000010722 -0.000000028 -0.000010156 19 8 0.000011013 -0.000000592 -0.000003184 20 8 -0.000008440 -0.000002479 0.000002982 21 6 0.000001236 -0.000002804 0.000000379 22 1 -0.000000118 -0.000003403 -0.000000393 23 1 -0.000003292 0.000000115 0.000002398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049139 RMS 0.000011847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015989 RMS 0.000003196 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 --- -0.03901 0.00090 0.00117 0.00218 0.00464 Eigenvalues --- 0.00512 0.01369 0.01412 0.01473 0.01492 Eigenvalues --- 0.01791 0.01983 0.02296 0.02351 0.02518 Eigenvalues --- 0.02900 0.03111 0.03310 0.03329 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04991 0.05274 Eigenvalues --- 0.05288 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08879 0.09346 0.11185 Eigenvalues --- 0.11771 0.12151 0.12715 0.15479 0.16202 Eigenvalues --- 0.16906 0.18910 0.23045 0.23905 0.25519 Eigenvalues --- 0.26020 0.27570 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33292 0.33992 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40709 0.40980 0.43197 Eigenvectors required to have negative eigenvalues: R11 R6 D77 D79 D82 1 -0.56593 -0.56456 0.17136 -0.17096 -0.14931 D86 R20 D75 D73 D30 1 0.14888 0.13132 0.11592 -0.11552 0.10633 RFO step: Lambda0=1.975725347D-10 Lambda=-1.07228891D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030349 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R2 2.62018 0.00002 0.00000 0.00011 0.00011 2.62030 R3 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R4 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R5 2.86308 0.00001 0.00000 0.00009 0.00009 2.86316 R6 4.37778 -0.00001 0.00000 -0.00191 -0.00191 4.37587 R7 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R8 2.62042 -0.00001 0.00000 -0.00012 -0.00012 2.62030 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86325 0.00000 0.00000 -0.00008 -0.00008 2.86316 R11 4.37394 0.00000 0.00000 0.00197 0.00197 4.37591 R12 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R13 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 R14 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R15 4.44253 0.00000 0.00000 -0.00106 -0.00106 4.44147 R16 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R17 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R18 4.44233 0.00000 0.00000 -0.00081 -0.00081 4.44153 R19 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63240 0.00000 0.00000 -0.00021 -0.00021 2.63219 R22 2.03570 0.00000 0.00000 0.00005 0.00005 2.03575 R23 2.63199 0.00001 0.00000 0.00021 0.00021 2.63220 R24 2.69186 0.00000 0.00000 -0.00008 -0.00008 2.69178 R25 2.69173 0.00000 0.00000 0.00006 0.00006 2.69178 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.09932 0.00000 0.00000 0.00006 0.00006 2.09938 A2 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A3 2.06755 -0.00001 0.00000 -0.00014 -0.00014 2.06741 A4 2.08089 0.00000 0.00000 -0.00007 -0.00007 2.08082 A5 2.09897 0.00000 0.00000 -0.00020 -0.00020 2.09877 A6 1.72696 0.00000 0.00000 0.00040 0.00040 1.72735 A7 2.01652 0.00000 0.00000 -0.00009 -0.00009 2.01643 A8 1.73923 0.00000 0.00000 0.00002 0.00002 1.73925 A9 1.63537 0.00000 0.00000 0.00041 0.00041 1.63578 A10 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A11 2.06727 0.00001 0.00000 0.00014 0.00014 2.06741 A12 2.09945 0.00000 0.00000 -0.00006 -0.00006 2.09938 A13 2.08075 0.00000 0.00000 0.00006 0.00006 2.08082 A14 2.09856 0.00000 0.00000 0.00022 0.00022 2.09878 A15 1.72773 0.00000 0.00000 -0.00038 -0.00038 1.72735 A16 2.01634 0.00000 0.00000 0.00009 0.00009 2.01643 A17 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A18 1.63623 0.00000 0.00000 -0.00047 -0.00047 1.63576 A19 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A20 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91100 A21 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96752 A22 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A23 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A24 1.94890 0.00000 0.00000 0.00002 0.00002 1.94892 A25 2.15567 0.00000 0.00000 0.00008 0.00008 2.15575 A26 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A27 1.87953 0.00000 0.00000 -0.00007 -0.00007 1.87946 A28 1.91103 0.00000 0.00000 -0.00002 -0.00002 1.91101 A29 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A31 1.84422 0.00000 0.00000 0.00006 0.00006 1.84427 A32 2.15594 0.00000 0.00000 -0.00022 -0.00022 2.15572 A33 1.54478 0.00000 0.00000 -0.00062 -0.00062 1.54415 A34 1.86472 0.00000 0.00000 -0.00043 -0.00043 1.86429 A35 1.86564 0.00000 0.00000 -0.00010 -0.00010 1.86554 A36 2.21820 0.00000 0.00000 0.00033 0.00033 2.21853 A37 1.99433 0.00000 0.00000 0.00020 0.00020 1.99453 A38 1.90208 0.00001 0.00000 0.00020 0.00020 1.90228 A39 1.86387 0.00000 0.00000 0.00043 0.00043 1.86430 A40 1.54351 0.00000 0.00000 0.00065 0.00065 1.54416 A41 1.86544 0.00000 0.00000 0.00010 0.00010 1.86554 A42 2.21885 0.00000 0.00000 -0.00032 -0.00032 2.21853 A43 1.90249 -0.00001 0.00000 -0.00021 -0.00021 1.90228 A44 1.99474 0.00000 0.00000 -0.00021 -0.00021 1.99453 A45 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 A46 1.86551 0.00000 0.00000 -0.00005 -0.00005 1.86546 A47 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A48 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A49 1.91782 0.00000 0.00000 0.00006 0.00006 1.91789 A50 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A51 1.91795 0.00000 0.00000 -0.00006 -0.00006 1.91789 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A53 1.05518 0.00000 0.00000 0.00025 0.00025 1.05543 A54 1.82377 0.00000 0.00000 0.00006 0.00006 1.82383 A55 1.82356 0.00000 0.00000 0.00029 0.00029 1.82385 D1 0.09693 0.00000 0.00000 0.00061 0.00061 0.09753 D2 2.78378 0.00000 0.00000 -0.00032 -0.00032 2.78346 D3 -1.76032 0.00000 0.00000 0.00036 0.00036 -1.75996 D4 2.99597 0.00000 0.00000 0.00035 0.00035 2.99632 D5 -0.60035 0.00000 0.00000 -0.00058 -0.00058 -0.60093 D6 1.13873 0.00000 0.00000 0.00010 0.00010 1.13883 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89979 0.00000 0.00000 0.00026 0.00026 2.90005 D9 -2.90031 0.00000 0.00000 0.00025 0.00025 -2.90006 D10 -0.00052 0.00001 0.00000 0.00051 0.00051 0.00000 D11 0.56839 0.00000 0.00000 0.00084 0.00084 0.56923 D12 -1.53681 0.00000 0.00000 0.00085 0.00085 -1.53595 D13 2.74922 0.00000 0.00000 0.00083 0.00083 2.75006 D14 -3.01196 0.00000 0.00000 -0.00005 -0.00005 -3.01201 D15 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D16 -0.83113 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D17 -1.22235 0.00000 0.00000 0.00017 0.00017 -1.22218 D18 2.95564 0.00000 0.00000 0.00018 0.00018 2.95582 D19 0.95849 0.00000 0.00000 0.00016 0.00016 0.95865 D20 -0.98643 0.00000 0.00000 -0.00008 -0.00008 -0.98651 D21 1.25632 0.00000 0.00000 -0.00010 -0.00010 1.25622 D22 -3.02069 0.00000 0.00000 -0.00010 -0.00010 -3.02078 D23 -3.11364 0.00000 0.00000 -0.00013 -0.00013 -3.11377 D24 -0.87089 0.00000 0.00000 -0.00015 -0.00015 -0.87103 D25 1.13529 0.00000 0.00000 -0.00015 -0.00015 1.13515 D26 1.13287 0.00000 0.00000 -0.00013 -0.00013 1.13274 D27 -2.90757 0.00000 0.00000 -0.00014 -0.00014 -2.90771 D28 -0.90139 0.00000 0.00000 -0.00014 -0.00014 -0.90153 D29 -2.99664 0.00000 0.00000 0.00032 0.00032 -2.99632 D30 0.60155 0.00000 0.00000 -0.00063 -0.00063 0.60092 D31 -1.13892 0.00000 0.00000 0.00011 0.00011 -1.13881 D32 -0.09812 0.00000 0.00000 0.00059 0.00059 -0.09752 D33 -2.78312 0.00000 0.00000 -0.00036 -0.00036 -2.78347 D34 1.75960 0.00000 0.00000 0.00038 0.00038 1.75998 D35 1.53508 0.00000 0.00000 0.00093 0.00093 1.53600 D36 -2.75092 0.00000 0.00000 0.00091 0.00091 -2.75001 D37 -0.57007 0.00000 0.00000 0.00089 0.00089 -0.56919 D38 -1.16598 0.00000 0.00000 0.00002 0.00002 -1.16596 D39 0.83121 0.00000 0.00000 0.00000 0.00000 0.83121 D40 3.01206 0.00000 0.00000 -0.00002 -0.00002 3.01203 D41 -2.95603 0.00000 0.00000 0.00024 0.00024 -2.95579 D42 -0.95883 0.00000 0.00000 0.00022 0.00022 -0.95861 D43 1.22201 0.00000 0.00000 0.00020 0.00020 1.22221 D44 -1.25610 0.00000 0.00000 -0.00013 -0.00013 -1.25623 D45 0.98660 0.00000 0.00000 -0.00009 -0.00009 0.98651 D46 3.02090 0.00000 0.00000 -0.00013 -0.00013 3.02078 D47 0.87120 0.00000 0.00000 -0.00018 -0.00018 0.87102 D48 3.11390 0.00000 0.00000 -0.00014 -0.00014 3.11376 D49 -1.13498 0.00000 0.00000 -0.00017 -0.00017 -1.13516 D50 2.90788 0.00000 0.00000 -0.00018 -0.00019 2.90770 D51 -1.13260 0.00000 0.00000 -0.00015 -0.00015 -1.13275 D52 0.90170 0.00000 0.00000 -0.00018 -0.00018 0.90152 D53 1.77036 0.00000 0.00000 0.00089 0.00089 1.77125 D54 -2.49318 0.00000 0.00000 0.00096 0.00096 -2.49222 D55 -0.42124 0.00000 0.00000 0.00094 0.00094 -0.42031 D56 0.00091 0.00000 0.00000 -0.00094 -0.00094 -0.00003 D57 2.09015 0.00000 0.00000 -0.00100 -0.00100 2.08915 D58 -2.15910 0.00000 0.00000 -0.00093 -0.00093 -2.16003 D59 -2.08818 0.00000 0.00000 -0.00104 -0.00104 -2.08921 D60 0.00106 0.00000 0.00000 -0.00110 -0.00110 -0.00004 D61 2.03499 0.00000 0.00000 -0.00102 -0.00102 2.03397 D62 2.16096 0.00000 0.00000 -0.00099 -0.00099 2.15996 D63 -2.03299 0.00000 0.00000 -0.00106 -0.00106 -2.03404 D64 0.00094 0.00000 0.00000 -0.00098 -0.00098 -0.00004 D65 0.45493 0.00000 0.00000 -0.00051 -0.00051 0.45442 D66 -1.26683 0.00000 0.00000 -0.00086 -0.00086 -1.26768 D67 -1.77173 0.00000 0.00000 0.00052 0.00052 -1.77121 D68 0.41982 0.00000 0.00000 0.00053 0.00053 0.42035 D69 2.49169 0.00000 0.00000 0.00058 0.00058 2.49227 D70 -0.45430 0.00000 0.00000 -0.00014 -0.00014 -0.45444 D71 1.26781 0.00000 0.00000 -0.00018 -0.00018 1.26764 D72 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D73 -1.76478 0.00000 0.00000 -0.00104 -0.00104 -1.76582 D74 2.00944 0.00000 0.00000 0.00028 0.00028 2.00972 D75 1.76680 0.00000 0.00000 -0.00099 -0.00099 1.76581 D76 0.00207 -0.00001 0.00000 -0.00207 -0.00207 -0.00001 D77 -2.50690 0.00000 0.00000 -0.00076 -0.00076 -2.50766 D78 -2.01001 0.00000 0.00000 0.00029 0.00029 -2.00972 D79 2.50844 0.00000 0.00000 -0.00079 -0.00079 2.50765 D80 -0.00053 0.00001 0.00000 0.00053 0.00053 0.00000 D81 -1.91033 0.00000 0.00000 0.00022 0.00022 -1.91011 D82 2.69477 0.00000 0.00000 0.00091 0.00091 2.69568 D83 0.09904 0.00000 0.00000 -0.00024 -0.00024 0.09880 D84 1.91027 0.00000 0.00000 -0.00015 -0.00015 1.91012 D85 -0.09820 0.00000 0.00000 -0.00060 -0.00060 -0.09880 D86 -2.69625 0.00000 0.00000 0.00057 0.00057 -2.69567 D87 0.15774 0.00000 0.00000 0.00045 0.00045 0.15819 D88 2.24031 0.00000 0.00000 0.00041 0.00041 2.24072 D89 -1.92790 0.00000 0.00000 0.00049 0.00049 -1.92741 D90 -0.15806 0.00000 0.00000 -0.00013 -0.00013 -0.15819 D91 -2.24057 0.00000 0.00000 -0.00015 -0.00015 -2.24072 D92 1.92750 0.00000 0.00000 -0.00009 -0.00009 1.92741 D93 1.57626 0.00000 0.00000 0.00013 0.00013 1.57639 D94 0.48258 0.00000 0.00000 -0.00019 -0.00019 0.48240 D95 -0.48254 0.00000 0.00000 0.00014 0.00014 -0.48240 D96 -1.57622 0.00000 0.00000 -0.00017 -0.00017 -1.57639 D97 -2.59484 0.00000 0.00000 0.00024 0.00024 -2.59460 D98 2.59467 0.00000 0.00000 -0.00008 -0.00008 2.59460 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-5.351548D-08 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) 1.3865 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4078 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(3,17) 2.3166 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3867 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5152 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3146 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,23) 2.3509 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0956 -DE/DX = 0.0 ! ! R18 R(14,23) 2.3508 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,20) 1.393 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0772 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3928 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2823 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7778 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.462 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.2262 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.262 -DE/DX = 0.0 ! ! A6 A(1,3,17) 98.9474 -DE/DX = 0.0 ! ! A7 A(4,3,12) 115.5383 -DE/DX = 0.0 ! ! A8 A(4,3,17) 99.6506 -DE/DX = 0.0 ! ! A9 A(12,3,17) 93.6998 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.7803 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.4457 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.2895 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.2184 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.2384 -DE/DX = 0.0 ! ! A15 A(5,7,15) 98.9915 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5277 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.6523 -DE/DX = 0.0 ! ! A18 A(9,7,15) 93.7489 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6801 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4946 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.732 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6713 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2798 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6636 -DE/DX = 0.0 ! ! A25 A(9,11,23) 123.5107 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7289 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.6891 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4939 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2785 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6652 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6658 -DE/DX = 0.0 ! ! A32 A(12,14,23) 123.5262 -DE/DX = 0.0 ! ! A33 A(7,15,16) 88.5091 -DE/DX = 0.0 ! ! A34 A(7,15,17) 106.8409 -DE/DX = 0.0 ! ! A35 A(7,15,20) 106.8935 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.0936 -DE/DX = 0.0 ! ! A37 A(16,15,20) 114.2665 -DE/DX = 0.0 ! ! A38 A(17,15,20) 108.9812 -DE/DX = 0.0 ! ! A39 A(3,17,15) 106.7918 -DE/DX = 0.0 ! ! A40 A(3,17,18) 88.4364 -DE/DX = 0.0 ! ! A41 A(3,17,19) 106.8818 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1306 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.0047 -DE/DX = 0.0 ! ! A44 A(18,17,19) 114.29 -DE/DX = 0.0 ! ! A45 A(17,19,21) 106.8814 -DE/DX = 0.0 ! ! A46 A(15,20,21) 106.8857 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3915 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7845 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8831 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7903 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8904 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0595 -DE/DX = 0.0 ! ! A53 A(11,23,14) 60.4573 -DE/DX = 0.0 ! ! A54 A(11,23,21) 104.4943 -DE/DX = 0.0 ! ! A55 A(14,23,21) 104.4822 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.5534 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) 159.4991 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) -100.8589 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 171.6567 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) -34.3976 -DE/DX = 0.0 ! ! D6 D(5,1,3,17) 65.2444 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 166.1456 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -166.1754 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -0.0296 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) 32.5663 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -88.0525 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 157.5187 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) -172.5726 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 66.8086 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -47.6202 -DE/DX = 0.0 ! ! D17 D(17,3,12,9) -70.0353 -DE/DX = 0.0 ! ! D18 D(17,3,12,13) 169.3459 -DE/DX = 0.0 ! ! D19 D(17,3,12,14) 54.9172 -DE/DX = 0.0 ! ! D20 D(1,3,17,15) -56.5182 -DE/DX = 0.0 ! ! D21 D(1,3,17,18) 71.9819 -DE/DX = 0.0 ! ! D22 D(1,3,17,19) -173.0726 -DE/DX = 0.0 ! ! D23 D(4,3,17,15) -178.3982 -DE/DX = 0.0 ! ! D24 D(4,3,17,18) -49.8981 -DE/DX = 0.0 ! ! D25 D(4,3,17,19) 65.0475 -DE/DX = 0.0 ! ! D26 D(12,3,17,15) 64.9086 -DE/DX = 0.0 ! ! D27 D(12,3,17,18) -166.5912 -DE/DX = 0.0 ! ! D28 D(12,3,17,19) -51.6457 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) -171.6947 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) 34.4662 -DE/DX = 0.0 ! ! D31 D(1,5,7,15) -65.2553 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.6217 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -159.4609 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 100.8177 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 87.9534 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -157.6159 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) -32.6628 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -66.8058 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 47.625 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 172.5781 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -169.3679 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -54.9371 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 70.0159 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -71.9693 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) 56.5281 -DE/DX = 0.0 ! ! D46 D(5,7,15,20) 173.0851 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 49.916 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.4134 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) -65.0296 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) 166.6094 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) -64.8931 -DE/DX = 0.0 ! ! D52 D(9,7,15,20) 51.6639 -DE/DX = 0.0 ! ! D53 D(7,9,11,23) 101.4343 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) -142.8487 -DE/DX = 0.0 ! ! D55 D(12,9,11,23) -24.1353 -DE/DX = 0.0 ! ! D56 D(7,9,12,3) 0.0521 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) 119.7566 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) -123.7076 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -119.6438 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0607 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 116.5965 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 123.8138 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -116.4817 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0541 -DE/DX = 0.0 ! ! D65 D(9,11,23,14) 26.0655 -DE/DX = 0.0 ! ! D66 D(9,11,23,21) -72.5839 -DE/DX = 0.0 ! ! D67 D(3,12,14,23) -101.5126 -DE/DX = 0.0 ! ! D68 D(9,12,14,23) 24.0538 -DE/DX = 0.0 ! ! D69 D(13,12,14,23) 142.7632 -DE/DX = 0.0 ! ! D70 D(12,14,23,11) -26.0295 -DE/DX = 0.0 ! ! D71 D(12,14,23,21) 72.6404 -DE/DX = 0.0 ! ! D72 D(7,15,17,3) -0.0024 -DE/DX = 0.0 ! ! D73 D(7,15,17,18) -101.1143 -DE/DX = 0.0 ! ! D74 D(7,15,17,19) 115.1326 -DE/DX = 0.0 ! ! D75 D(16,15,17,3) 101.2303 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.1184 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) -143.6347 -DE/DX = 0.0 ! ! D78 D(20,15,17,3) -115.1651 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) 143.723 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) -0.0301 -DE/DX = 0.0 ! ! D81 D(7,15,20,21) -109.454 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) 154.3987 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) 5.6747 -DE/DX = 0.0 ! ! D84 D(3,17,19,21) 109.4503 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) -5.6266 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) -154.4835 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) 9.038 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 128.3605 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -110.4605 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) -9.0564 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -128.3751 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 110.4374 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) 90.3129 -DE/DX = 0.0 ! ! D94 D(19,21,23,14) 27.65 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) -27.6476 -DE/DX = 0.0 ! ! D96 D(20,21,23,14) -90.3105 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) -148.6734 -DE/DX = 0.0 ! ! D98 D(22,21,23,14) 148.6637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118556 0.703727 -0.657034 2 1 0 -2.684225 1.244140 -1.413593 3 6 0 -1.176733 1.364682 0.116662 4 1 0 -1.074507 2.444836 0.022411 5 6 0 -2.118249 -0.704028 -0.657111 6 1 0 -2.683664 -1.244637 -1.413702 7 6 0 -1.175509 -1.364369 0.116213 8 1 0 -1.073162 -2.444552 0.022336 9 6 0 -0.729418 -0.778869 1.440569 10 1 0 -1.419268 -1.141706 2.215161 11 1 0 0.253376 -1.183280 1.706593 12 6 0 -0.729438 0.779309 1.440564 13 1 0 -1.418493 1.142114 2.215903 14 1 0 0.253605 1.183784 1.705661 15 6 0 0.739565 -0.694801 -0.998013 16 1 0 0.460159 -1.344655 -1.810531 17 6 0 0.740074 0.694416 -0.998388 18 1 0 0.459616 1.344562 -1.810245 19 8 0 1.823203 1.147778 -0.249285 20 8 0 1.823077 -1.148083 -0.249011 21 6 0 2.431665 -0.000161 0.334777 22 1 0 3.508354 -0.000192 0.119479 23 1 0 2.264504 0.000048 1.420646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088305 0.000000 3 C 1.386542 2.151451 0.000000 4 H 2.140827 2.468799 1.089067 0.000000 5 C 1.407755 2.165167 2.400987 3.386221 0.000000 6 H 2.165184 2.488777 3.379557 4.273643 1.088293 7 C 2.400890 3.379475 2.729051 3.811698 1.386665 8 H 3.386156 4.273624 3.811808 4.889388 2.140860 9 C 2.920228 4.007502 2.558833 3.538718 2.516886 10 H 3.484843 4.523298 3.277880 4.217854 2.988325 11 H 3.843643 4.925183 3.326439 4.214613 3.382512 12 C 2.516998 3.490483 1.515074 2.214545 2.920501 13 H 2.989320 3.845221 2.124805 2.574260 3.485988 14 H 3.382297 4.285351 2.145579 2.487461 3.843465 15 C 3.200157 3.956581 3.025916 3.766888 2.878090 16 H 3.489441 4.092258 3.705941 4.480527 2.896372 17 C 2.878954 3.492909 2.316623 2.720056 3.200333 18 H 2.896124 3.170355 2.528045 2.631114 3.488814 19 O 3.987594 4.656372 3.029947 3.186361 4.373849 20 O 4.374032 5.234000 3.930212 4.623714 3.987203 21 C 4.709954 5.547739 3.864053 4.285887 4.709670 22 H 5.723687 6.499746 4.879849 5.195209 5.723386 23 H 4.901340 5.837002 3.924883 4.368185 4.901155 6 7 8 9 10 6 H 0.000000 7 C 2.151629 0.000000 8 H 2.468951 1.089074 0.000000 9 C 3.490398 1.515165 2.214507 0.000000 10 H 3.844208 2.124754 2.574039 1.098880 0.000000 11 H 4.285582 2.145650 2.487415 1.095537 1.748744 12 C 4.007767 2.558953 3.538756 1.558178 2.183154 13 H 4.524519 3.278749 4.218431 2.183150 2.283820 14 H 4.924958 3.325928 4.214109 2.211022 2.909639 15 C 3.491936 2.314591 2.718220 2.848097 3.896764 16 H 3.170348 2.527478 2.630637 3.507828 4.447430 17 C 3.956565 3.024962 3.766009 3.206008 4.284974 18 H 4.091627 3.704481 4.479413 4.060855 5.090739 19 O 5.233677 3.928963 4.622504 3.617105 4.672135 20 O 4.655808 3.028480 3.184754 3.083218 4.072467 21 C 5.547296 3.862712 4.284446 3.438257 4.434936 22 H 6.499260 4.878480 5.193710 4.506699 5.475071 23 H 5.836706 3.923884 4.367076 3.093651 3.937643 11 12 13 14 15 11 H 0.000000 12 C 2.210984 0.000000 13 H 2.908951 1.098896 0.000000 14 H 2.367064 1.095560 1.748712 0.000000 15 C 2.791037 3.205875 4.284942 3.327926 0.000000 16 H 3.526892 4.061526 5.091712 4.335814 1.077295 17 C 3.328595 2.848712 3.897629 2.790701 1.389218 18 H 4.335974 3.507295 4.447262 3.525604 2.212938 19 O 3.423981 3.083397 4.072563 2.507339 2.264942 20 O 2.507906 3.617298 4.672107 3.423681 1.393006 21 C 2.833125 3.438447 4.434765 2.832842 2.263196 22 H 3.809661 4.506859 5.474822 3.809352 3.065528 23 H 2.350886 3.093757 3.937158 2.350782 2.942476 16 17 18 19 20 16 H 0.000000 17 C 2.212633 0.000000 18 H 2.689217 1.077245 0.000000 19 O 3.241543 1.392788 2.081992 0.000000 20 O 2.081953 2.264788 3.241876 2.295861 0.000000 21 C 3.208870 2.263017 3.209109 1.424472 1.424400 22 H 3.850197 3.065205 3.850584 2.072090 2.072100 23 H 3.937562 2.942407 3.937511 2.073813 2.073842 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098660 1.800056 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 2.109878 -0.702900 -0.727206 2 1 0 2.649701 -1.242683 -1.502856 3 6 0 1.194898 -1.364567 0.077471 4 1 0 1.089721 -2.444675 -0.014015 5 6 0 2.109333 0.704855 -0.726295 6 1 0 2.648720 1.246094 -1.501217 7 6 0 1.193203 1.364484 0.078960 8 1 0 1.087555 2.444711 -0.010647 9 6 0 0.792299 0.777986 1.417251 10 1 0 1.507916 1.140421 2.168298 11 1 0 -0.180993 1.182026 1.716676 12 6 0 0.792581 -0.780191 1.416164 13 1 0 1.507549 -1.143399 2.167478 14 1 0 -0.180857 -1.185037 1.714107 15 6 0 -0.758383 0.695317 -0.970260 16 1 0 -0.506752 1.345784 -1.791320 17 6 0 -0.758671 -0.693900 -0.971583 18 1 0 -0.505749 -1.343432 -1.792920 19 8 0 -1.815743 -1.147984 -0.186557 20 8 0 -1.815993 1.147877 -0.184692 21 6 0 -2.404277 -0.000564 0.418566 22 1 0 -3.487637 -0.000591 0.239841 23 1 0 -2.200450 -0.001489 1.498154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100681 1.0127147 0.9486560 ********************************************************************** 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 -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84206 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09207 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15184 1.18943 1.20405 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93560 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00055 2.01937 2.04157 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16025 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27985 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52228 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13119 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36205 4.37018 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00111 0.00037 0.00019 0.00040 0.00110 7 3PX 0.00043 -0.00016 -0.00024 0.00002 -0.00054 8 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 9 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 17 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 18 3 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 19 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 20 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 21 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 22 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 23 3S 0.00109 -0.00038 -0.00079 0.00151 -0.00367 24 3PX 0.00008 0.00010 0.00019 -0.00091 0.00075 25 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 26 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 27 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 28 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 29 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 30 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 31 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 32 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 33 4 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 34 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 35 5 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 36 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 37 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 38 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 39 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 40 3S 0.00043 -0.00109 0.00019 0.00041 -0.00110 41 3PX -0.00019 0.00043 -0.00024 0.00001 0.00054 42 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 43 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 44 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 45 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 46 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 47 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 48 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 49 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 50 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 51 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 52 7 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 53 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 54 2PX -0.00002 -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 -0.00044 0.00106 -0.00080 0.00145 0.00370 58 3PX 0.00010 0.00009 0.00019 -0.00090 -0.00077 59 3PY 0.00024 -0.00043 0.00067 -0.00036 -0.00137 60 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 61 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 62 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 63 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 64 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 65 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 66 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 67 8 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 68 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 69 9 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 70 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 71 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 72 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 73 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 74 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 75 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 76 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 77 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 78 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 80 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 81 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 82 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 83 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 84 10 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 85 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 86 11 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 87 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 88 12 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 89 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 90 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 91 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 92 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 93 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 94 3PX -0.00011 -0.00005 -0.00001 -0.00055 0.00140 95 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 96 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 97 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 99 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 101 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 102 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 103 13 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 104 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 105 14 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 106 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 107 15 C 1S -0.00001 0.00001 -0.00012 0.69609 0.70826 108 2S 0.00005 0.00031 -0.00038 0.03430 0.03590 109 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 110 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 111 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 112 3S 0.00033 -0.00223 0.00089 -0.00701 -0.01906 113 3PX -0.00042 0.00102 -0.00066 -0.00005 0.00024 114 3PY -0.00004 -0.00064 -0.00057 -0.00051 0.00480 115 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 116 4XX -0.00004 0.00012 0.00007 -0.00634 -0.00617 117 4YY -0.00011 0.00010 -0.00003 -0.00640 -0.00595 118 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00610 119 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 120 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 121 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 122 16 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 123 2S 0.00011 0.00004 0.00039 0.00139 0.00071 124 17 C 1S 0.00001 -0.00001 -0.00012 0.70793 -0.69643 125 2S 0.00030 0.00007 -0.00038 0.03490 -0.03531 126 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 127 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 128 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 129 3S -0.00225 0.00022 0.00089 -0.00731 0.01893 130 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 131 3PY 0.00064 0.00007 0.00057 0.00043 0.00480 132 3PZ -0.00088 0.00040 0.00081 -0.00082 0.00264 133 4XX 0.00012 -0.00003 0.00007 -0.00644 0.00606 134 4YY 0.00010 -0.00011 -0.00003 -0.00650 0.00584 135 4ZZ 0.00006 -0.00003 -0.00003 -0.00640 0.00599 136 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 137 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 138 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 139 18 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 140 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 141 19 O 1S 0.99236 0.02604 -0.00007 -0.00003 0.00014 142 2S 0.02572 0.00074 0.00001 0.00009 0.00035 143 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 144 2PY 0.00088 0.00000 0.00000 0.00004 0.00003 145 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 146 3S 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0.27006 77 3PZ 0.28728 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 H 1S 0.52953 85 2S 0.32408 86 11 H 1S 0.53199 87 2S 0.32148 88 12 C 1S 1.99220 89 2S 0.68131 90 2PX 0.72497 91 2PY 0.68461 92 2PZ 0.69615 93 3S 0.58935 94 3PX 0.33284 95 3PY 0.27014 96 3PZ 0.28726 97 4XX 0.00504 98 4YY -0.00216 99 4ZZ -0.00062 100 4XY 0.00717 101 4XZ 0.00968 102 4YZ 0.00761 103 13 H 1S 0.52953 104 2S 0.32410 105 14 H 1S 0.53198 106 2S 0.32147 107 15 C 1S 1.99219 108 2S 0.70392 109 2PX 0.59315 110 2PY 0.75713 111 2PZ 0.65424 112 3S 0.49510 113 3PX 0.25387 114 3PY 0.17404 115 3PZ 0.26757 116 4XX -0.00742 117 4YY 0.00528 118 4ZZ -0.00003 119 4XY 0.01111 120 4XZ 0.01091 121 4YZ 0.01425 122 16 H 1S 0.52971 123 2S 0.30215 124 17 C 1S 1.99219 125 2S 0.70396 126 2PX 0.59320 127 2PY 0.75705 128 2PZ 0.65435 129 3S 0.49486 130 3PX 0.25387 131 3PY 0.17394 132 3PZ 0.26765 133 4XX -0.00743 134 4YY 0.00525 135 4ZZ -0.00002 136 4XY 0.01113 137 4XZ 0.01090 138 4YZ 0.01425 139 18 H 1S 0.52970 140 2S 0.30211 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96367 145 2PZ 1.01224 146 3S 1.00624 147 3PX 0.52120 148 3PY 0.55968 149 3PZ 0.56867 150 4XX 0.00128 151 4YY -0.00123 152 4ZZ -0.00483 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93692 159 2PY 0.96344 160 2PZ 1.01252 161 3S 1.00627 162 3PX 0.52120 163 3PY 0.55953 164 3PZ 0.56895 165 4XX 0.00129 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72997 174 2PY 0.53059 175 2PZ 0.72497 176 3S 0.45532 177 3PX 0.24760 178 3PY 0.09849 179 3PZ 0.23704 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54013 187 2S 0.30935 188 23 H 1S 0.54161 189 2S 0.31782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905928 0.367123 0.553581 -0.042415 0.509928 -0.051739 2 H 0.367123 0.624232 -0.052125 -0.007996 -0.051763 -0.007408 3 C 0.553581 -0.052125 4.999137 0.361917 -0.043970 0.006076 4 H -0.042415 -0.007996 0.361917 0.613632 0.007378 -0.000145 5 C 0.509928 -0.051763 -0.043970 0.007378 4.906553 0.367139 6 H -0.051739 -0.007408 0.006076 -0.000145 0.367139 0.624207 7 C -0.043922 0.006078 -0.022710 0.000136 0.553252 -0.052129 8 H 0.007381 -0.000145 0.000138 -0.000004 -0.042418 -0.007993 9 C -0.031233 -0.000156 -0.033030 0.005215 -0.023506 0.005697 10 H 0.001692 -0.000001 0.002378 -0.000112 -0.005872 -0.000050 11 H 0.001072 0.000017 0.001392 -0.000156 0.003497 -0.000199 12 C -0.023532 0.005699 0.374512 -0.051204 -0.031227 -0.000155 13 H -0.005855 -0.000050 -0.039440 -0.000656 0.001684 -0.000001 14 H 0.003489 -0.000199 -0.033810 -0.000665 0.001075 0.000017 15 C -0.022810 -0.000073 -0.006316 0.001096 -0.016995 0.000630 16 H 0.002103 0.000020 0.001041 -0.000033 -0.004217 0.000299 17 C -0.016799 0.000632 0.109542 -0.008887 -0.022861 -0.000075 18 H -0.004212 0.000297 -0.018582 -0.000376 0.002110 0.000020 19 O 0.000577 -0.000014 -0.010787 0.000523 0.000475 0.000001 20 O 0.000473 0.000001 -0.000387 -0.000011 0.000583 -0.000014 21 C -0.000126 0.000000 0.000261 -0.000038 -0.000127 0.000000 22 H 0.000006 0.000000 -0.000074 0.000000 0.000006 0.000000 23 H -0.000061 0.000000 0.000712 0.000009 -0.000062 0.000000 7 8 9 10 11 12 1 C -0.043922 0.007381 -0.031233 0.001692 0.001072 -0.023532 2 H 0.006078 -0.000145 -0.000156 -0.000001 0.000017 0.005699 3 C -0.022710 0.000138 -0.033030 0.002378 0.001392 0.374512 4 H 0.000136 -0.000004 0.005215 -0.000112 -0.000156 -0.051204 5 C 0.553252 -0.042418 -0.023506 -0.005872 0.003497 -0.031227 6 H -0.052129 -0.007993 0.005697 -0.000050 -0.000199 -0.000155 7 C 4.999403 0.361910 0.374446 -0.039432 -0.033815 -0.033018 8 H 0.361910 0.613636 -0.051194 -0.000657 -0.000667 0.005215 9 C 0.374446 -0.051194 5.060597 0.375813 0.352761 0.333674 10 H -0.039432 -0.000657 0.375813 0.602083 -0.042559 -0.034052 11 H -0.033815 -0.000667 0.352761 -0.042559 0.605919 -0.027678 12 C -0.033018 0.005215 0.333674 -0.034052 -0.027678 5.060549 13 H 0.002389 -0.000112 -0.034070 -0.012448 0.004403 0.375831 14 H 0.001384 -0.000156 -0.027669 0.004407 -0.012410 0.352735 15 C 0.109776 -0.008919 -0.004161 0.002067 -0.010486 -0.014399 16 H -0.018678 -0.000384 0.000466 -0.000059 0.000522 0.000285 17 C -0.006331 0.001103 -0.014439 0.000341 0.000554 -0.004080 18 H 0.001040 -0.000034 0.000286 0.000003 -0.000050 0.000457 19 O -0.000390 -0.000011 0.000323 -0.000028 0.000123 -0.004501 20 O -0.010806 0.000524 -0.004490 0.000029 0.013063 0.000317 21 C 0.000260 -0.000038 -0.000444 -0.000014 -0.000290 -0.000448 22 H -0.000074 0.000000 0.000065 -0.000002 0.000258 0.000065 23 H 0.000715 0.000009 0.000520 0.000088 -0.001798 0.000525 13 14 15 16 17 18 1 C -0.005855 0.003489 -0.022810 0.002103 -0.016799 -0.004212 2 H -0.000050 -0.000199 -0.000073 0.000020 0.000632 0.000297 3 C -0.039440 -0.033810 -0.006316 0.001041 0.109542 -0.018582 4 H -0.000656 -0.000665 0.001096 -0.000033 -0.008887 -0.000376 5 C 0.001684 0.001075 -0.016995 -0.004217 -0.022861 0.002110 6 H -0.000001 0.000017 0.000630 0.000299 -0.000075 0.000020 7 C 0.002389 0.001384 0.109776 -0.018678 -0.006331 0.001040 8 H -0.000112 -0.000156 -0.008919 -0.000384 0.001103 -0.000034 9 C -0.034070 -0.027669 -0.004161 0.000466 -0.014439 0.000286 10 H -0.012448 0.004407 0.002067 -0.000059 0.000341 0.000003 11 H 0.004403 -0.012410 -0.010486 0.000522 0.000554 -0.000050 12 C 0.375831 0.352735 -0.014399 0.000285 -0.004080 0.000457 13 H 0.602110 -0.042581 0.000341 0.000003 0.002062 -0.000059 14 H -0.042581 0.605960 0.000553 -0.000050 -0.010525 0.000522 15 C 0.000341 0.000553 4.923829 0.381031 0.490225 -0.042183 16 H 0.000003 -0.000050 0.381031 0.540779 -0.042174 -0.000191 17 C 0.002062 -0.010525 0.490225 -0.042174 4.923596 0.381025 18 H -0.000059 0.000522 -0.042183 -0.000191 0.381025 0.540629 19 O 0.000029 0.013091 -0.039175 0.002500 0.230703 -0.036728 20 O -0.000028 0.000124 0.230586 -0.036739 -0.039170 0.002501 21 C -0.000014 -0.000292 -0.058183 0.005647 -0.058168 0.005651 22 H -0.000002 0.000259 0.003985 0.000082 0.003978 0.000081 23 H 0.000088 -0.001805 0.004881 -0.000394 0.004892 -0.000393 19 20 21 22 23 1 C 0.000577 0.000473 -0.000126 0.000006 -0.000061 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C -0.010787 -0.000387 0.000261 -0.000074 0.000712 4 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 5 C 0.000475 0.000583 -0.000127 0.000006 -0.000062 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.000390 -0.010806 0.000260 -0.000074 0.000715 8 H -0.000011 0.000524 -0.000038 0.000000 0.000009 9 C 0.000323 -0.004490 -0.000444 0.000065 0.000520 10 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 11 H 0.000123 0.013063 -0.000290 0.000258 -0.001798 12 C -0.004501 0.000317 -0.000448 0.000065 0.000525 13 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 14 H 0.013091 0.000124 -0.000292 0.000259 -0.001805 15 C -0.039175 0.230586 -0.058183 0.003985 0.004881 16 H 0.002500 -0.036739 0.005647 0.000082 -0.000394 17 C 0.230703 -0.039170 -0.058168 0.003978 0.004892 18 H -0.036728 0.002501 0.005651 0.000081 -0.000393 19 O 8.190470 -0.042483 0.255607 -0.035475 -0.050927 20 O -0.042483 8.190664 0.255704 -0.035485 -0.050931 21 C 0.255607 0.255704 4.669042 0.366213 0.360632 22 H -0.035475 -0.035485 0.366213 0.618348 -0.072757 23 H -0.050927 -0.050931 0.360632 -0.072757 0.665487 Mulliken charges: 1 1 C -0.110649 2 H 0.115830 3 C -0.149459 4 H 0.122793 5 C -0.110663 6 H 0.115821 7 C -0.149485 8 H 0.122816 9 C -0.285470 10 H 0.146383 11 H 0.146525 12 C -0.285570 13 H 0.146374 14 H 0.146546 15 C 0.074701 16 H 0.168142 17 C 0.074855 18 H 0.168185 19 O -0.473902 20 O -0.474026 21 C 0.199164 22 H 0.150520 23 H 0.140569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005181 3 C -0.026666 5 C 0.005159 7 C -0.026669 9 C 0.007438 12 C 0.007350 15 C 0.242843 17 C 0.243040 19 O -0.473902 20 O -0.474026 21 C 0.490253 Electronic spatial extent (au): = 1462.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2914 Y= -0.0008 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0609 YY= -66.2576 ZZ= -61.0978 XY= 0.0026 XZ= -2.5914 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5888 YY= -1.7855 ZZ= 3.3743 XY= 0.0026 XZ= -2.5914 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3368 YYY= 0.0082 ZZZ= -4.5881 XYY= 4.5856 XXY= -0.0127 XXZ= 2.3231 XZZ= -4.2932 YZZ= -0.0045 YYZ= -4.6297 XYZ= 0.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3896 YYYY= -454.0220 ZZZZ= -400.8090 XXXY= 0.0301 XXXZ= -25.2365 YYYX= -0.0020 YYYZ= -0.0026 ZZZX= 1.4168 ZZZY= 0.0186 XXYY= -270.3147 XXZZ= -230.4635 YYZZ= -137.0173 XXYZ= -0.0186 YYXZ= -2.4748 ZZXY= -0.0050 N-N= 6.505296614770D+02 E-N=-2.466027910825D+03 KE= 4.958567045021D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176870 29.026248 2 O -19.176794 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892083 6 O -10.186444 15.888686 7 O -10.186402 15.885828 8 O -10.180368 15.882765 9 O -10.180192 15.889177 10 O -10.169363 15.876096 11 O -10.168859 15.885780 12 O -1.107167 2.296514 13 O -1.013195 2.785726 14 O -0.829083 1.400527 15 O -0.765909 1.721693 16 O -0.733693 1.473749 17 O -0.728676 1.513930 18 O -0.643758 1.895227 19 O -0.614530 1.756571 20 O -0.603986 1.457177 21 O -0.584675 1.408521 22 O -0.532372 1.336103 23 O -0.511530 1.178851 24 O -0.494177 0.996016 25 O -0.470195 1.352497 26 O -0.446715 1.573901 27 O -0.443553 1.142440 28 O -0.441055 1.574273 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389632 1.719221 32 O -0.384146 1.292259 33 O -0.373278 1.574812 34 O -0.355256 2.367129 35 O -0.348813 1.413616 36 O -0.328582 1.796823 37 O -0.319425 1.470003 38 O -0.317077 1.391313 39 O -0.286257 1.368484 40 O -0.198003 1.279572 41 O -0.185595 1.798715 42 V -0.006985 1.479549 43 V 0.010187 1.673685 44 V 0.083778 0.939964 45 V 0.112321 0.984386 46 V 0.119130 1.770324 47 V 0.122478 1.842350 48 V 0.123162 1.000479 49 V 0.135171 1.073479 50 V 0.144247 1.535402 51 V 0.145257 1.041237 52 V 0.163939 1.653315 53 V 0.171446 1.388463 54 V 0.177646 1.367730 55 V 0.192701 1.270983 56 V 0.197766 2.353195 57 V 0.203002 1.219661 58 V 0.228851 1.314847 59 V 0.236117 1.143514 60 V 0.242710 1.412279 61 V 0.249119 1.439821 62 V 0.304392 1.683467 63 V 0.313626 1.479590 64 V 0.326619 1.752168 65 V 0.370134 2.525733 66 V 0.432160 1.929594 67 V 0.473977 1.814289 68 V 0.477969 1.842635 69 V 0.491398 1.615951 70 V 0.508292 2.036195 71 V 0.523166 2.095710 72 V 0.546526 2.522351 73 V 0.547875 1.756149 74 V 0.548670 2.108250 75 V 0.568901 2.371455 76 V 0.579348 2.171839 77 V 0.607435 2.323785 78 V 0.613357 1.950970 79 V 0.618230 1.942504 80 V 0.636310 2.358931 81 V 0.663093 2.521655 82 V 0.678634 2.532000 83 V 0.712836 2.399537 84 V 0.722931 2.418539 85 V 0.740945 2.512554 86 V 0.751905 2.579633 87 V 0.775357 2.174232 88 V 0.795756 2.393668 89 V 0.798769 2.614792 90 V 0.810683 2.533342 91 V 0.828475 2.500816 92 V 0.842056 2.285625 93 V 0.854433 2.766084 94 V 0.864510 2.706379 95 V 0.880609 2.597137 96 V 0.884455 2.489786 97 V 0.885200 2.710248 98 V 0.887091 2.868281 99 V 0.898058 2.577295 100 V 0.913824 2.700623 101 V 0.937170 2.656058 102 V 0.940293 2.589350 103 V 0.951224 2.714891 104 V 1.007940 2.256275 105 V 1.014399 2.335897 106 V 1.022970 2.836223 107 V 1.027220 2.465346 108 V 1.092067 3.076142 109 V 1.099192 2.654660 110 V 1.114148 2.823077 111 V 1.149198 2.615993 112 V 1.151835 2.999901 113 V 1.189425 2.470841 114 V 1.204055 2.548086 115 V 1.251286 2.394799 116 V 1.264409 2.522650 117 V 1.367264 2.620214 118 V 1.370432 2.851721 119 V 1.398330 2.557534 120 V 1.427108 2.655522 121 V 1.432158 2.569741 122 V 1.438583 2.643579 123 V 1.475733 2.604512 124 V 1.492049 2.727392 125 V 1.526429 2.731794 126 V 1.585294 2.729144 127 V 1.639980 2.848179 128 V 1.661073 2.867790 129 V 1.720432 2.847671 130 V 1.723418 2.956071 131 V 1.758449 2.890027 132 V 1.770892 3.084058 133 V 1.794194 3.089678 134 V 1.860004 3.080332 135 V 1.877768 3.223101 136 V 1.885336 3.369052 137 V 1.908418 3.243856 138 V 1.935596 3.247682 139 V 1.958247 3.419598 140 V 1.976512 3.549568 141 V 1.978371 3.699410 142 V 1.981025 3.551487 143 V 2.000546 3.502594 144 V 2.019373 3.666222 145 V 2.041566 3.521408 146 V 2.088887 3.490908 147 V 2.120238 3.689729 148 V 2.140803 3.517753 149 V 2.160253 3.640826 150 V 2.230089 3.505909 151 V 2.254874 3.549597 152 V 2.262040 3.557652 153 V 2.279851 3.600139 154 V 2.291948 3.680116 155 V 2.309571 3.817508 156 V 2.318539 3.601923 157 V 2.371176 3.779128 158 V 2.401507 3.844963 159 V 2.434364 3.875138 160 V 2.448093 3.771413 161 V 2.451442 3.854176 162 V 2.484075 3.927509 163 V 2.522281 3.909388 164 V 2.545392 4.007196 165 V 2.598896 4.362561 166 V 2.627400 4.427845 167 V 2.645174 4.262169 168 V 2.675694 4.223217 169 V 2.692957 4.304543 170 V 2.694420 4.369014 171 V 2.736156 4.291627 172 V 2.765947 4.303098 173 V 2.803875 4.577598 174 V 2.866860 4.485896 175 V 2.879932 4.651876 176 V 2.944565 4.768114 177 V 3.105780 4.916598 178 V 3.131185 4.838722 179 V 4.006247 10.862543 180 V 4.105743 10.794552 181 V 4.127667 10.147715 182 V 4.252017 10.394777 183 V 4.268095 10.250070 184 V 4.362051 10.479296 185 V 4.370184 10.258828 186 V 4.448561 10.340502 187 V 4.489352 10.367760 188 V 4.649644 10.705340 189 V 4.874501 11.552514 Total kinetic energy from orbitals= 4.958567045021D+02 1\1\GINC-CX1-140-3-4\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\23-Oct-20 17\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,- 2.1185560796,0.7037274777,-0.6570338539\H,-2.6842248049,1.2441398225,- 1.4135926408\C,-1.1767325031,1.3646816187,0.1166622012\H,-1.0745069594 ,2.4448356836,0.022411358\C,-2.1182492038,-0.7040277708,-0.6571114804\ H,-2.6836644765,-1.2446374725,-1.4137017986\C,-1.1755093932,-1.3643693 044,0.1162133657\H,-1.0731619803,-2.4445518044,0.0223364096\C,-0.72941 81613,-0.7788690164,1.4405686113\H,-1.4192681369,-1.1417056985,2.21516 08827\H,0.253375831,-1.1832796949,1.7065934899\C,-0.7294383552,0.77930 9048,1.4405644763\H,-1.4184926475,1.1421141946,2.2159027801\H,0.253605 3299,1.1837840729,1.705661404\C,0.7395651306,-0.6948011911,-0.99801292 05\H,0.4601592578,-1.3446553405,-1.8105313834\C,0.7400744041,0.6944164 563,-0.9983877392\H,0.4596156968,1.3445619333,-1.810244645\O,1.8232028 233,1.1477780419,-0.2492849672\O,1.8230770571,-1.1480834149,-0.2490114 034\C,2.4316652348,-0.0001609912,0.3347771242\H,3.5083542164,-0.000191 6422,0.1194786522\H,2.2645037199,0.0000479925,1.4206460773\\Version=ES 64L-G09RevD.01\State=1-A\HF=-500.4886689\RMSD=9.598e-09\RMSF=1.185e-05 \Dipole=0.1112615,0.0003729,-0.1024086\Quadrupole=-1.0466409,-1.327464 4,2.3741053,0.0005429,2.0470685,-0.0003341\PG=C01 [X(C9H12O2)]\\@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 49 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 23 22:48:42 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1185560796,0.7037274777,-0.6570338539 H,0,-2.6842248049,1.2441398225,-1.4135926408 C,0,-1.1767325031,1.3646816187,0.1166622012 H,0,-1.0745069594,2.4448356836,0.022411358 C,0,-2.1182492038,-0.7040277708,-0.6571114804 H,0,-2.6836644765,-1.2446374725,-1.4137017986 C,0,-1.1755093932,-1.3643693044,0.1162133657 H,0,-1.0731619803,-2.4445518044,0.0223364096 C,0,-0.7294181613,-0.7788690164,1.4405686113 H,0,-1.4192681369,-1.1417056985,2.2151608827 H,0,0.253375831,-1.1832796949,1.7065934899 C,0,-0.7294383552,0.779309048,1.4405644763 H,0,-1.4184926475,1.1421141946,2.2159027801 H,0,0.2536053299,1.1837840729,1.705661404 C,0,0.7395651306,-0.6948011911,-0.9980129205 H,0,0.4601592578,-1.3446553405,-1.8105313834 C,0,0.7400744041,0.6944164563,-0.9983877392 H,0,0.4596156968,1.3445619333,-1.810244645 O,0,1.8232028233,1.1477780419,-0.2492849672 O,0,1.8230770571,-1.1480834149,-0.2490114034 C,0,2.4316652348,-0.0001609912,0.3347771242 H,0,3.5083542164,-0.0001916422,0.1194786522 H,0,2.2645037199,0.0000479925,1.4206460773 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) 1.3865 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4078 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(3,17) 2.3166 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3867 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5152 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.3146 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(11,23) 2.3509 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.3508 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.393 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0772 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2823 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7778 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.462 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.2262 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.262 calculate D2E/DX2 analytically ! ! A6 A(1,3,17) 98.9474 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 115.5383 calculate D2E/DX2 analytically ! ! A8 A(4,3,17) 99.6506 calculate D2E/DX2 analytically ! ! A9 A(12,3,17) 93.6998 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.7803 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 118.4457 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.2895 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.2184 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.2384 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 98.9915 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5277 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 99.6523 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 93.7489 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.6801 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.4946 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.732 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6713 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2798 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.6636 calculate D2E/DX2 analytically ! ! A25 A(9,11,23) 123.5107 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.7289 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.6891 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.4939 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2785 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6652 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6658 calculate D2E/DX2 analytically ! ! A32 A(12,14,23) 123.5262 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 88.5091 calculate D2E/DX2 analytically ! ! A34 A(7,15,17) 106.8409 calculate D2E/DX2 analytically ! ! A35 A(7,15,20) 106.8935 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.0936 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 114.2665 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 108.9812 calculate D2E/DX2 analytically ! ! A39 A(3,17,15) 106.7918 calculate D2E/DX2 analytically ! ! A40 A(3,17,18) 88.4364 calculate D2E/DX2 analytically ! ! A41 A(3,17,19) 106.8818 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1306 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.0047 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 114.29 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 106.8814 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 106.8857 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3915 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7845 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8831 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7903 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8904 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0595 calculate D2E/DX2 analytically ! ! A53 A(11,23,14) 60.4573 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 104.4943 calculate D2E/DX2 analytically ! ! A55 A(14,23,21) 104.4822 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 5.5534 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) 159.4991 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,17) -100.8589 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 171.6567 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) -34.3976 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,17) 65.2444 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 166.1456 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -166.1754 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.0296 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) 32.5663 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -88.0525 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 157.5187 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) -172.5726 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 66.8086 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -47.6202 calculate D2E/DX2 analytically ! ! D17 D(17,3,12,9) -70.0353 calculate D2E/DX2 analytically ! ! D18 D(17,3,12,13) 169.3459 calculate D2E/DX2 analytically ! ! D19 D(17,3,12,14) 54.9172 calculate D2E/DX2 analytically ! ! D20 D(1,3,17,15) -56.5182 calculate D2E/DX2 analytically ! ! D21 D(1,3,17,18) 71.9819 calculate D2E/DX2 analytically ! ! D22 D(1,3,17,19) -173.0726 calculate D2E/DX2 analytically ! ! D23 D(4,3,17,15) -178.3982 calculate D2E/DX2 analytically ! ! D24 D(4,3,17,18) -49.8981 calculate D2E/DX2 analytically ! ! D25 D(4,3,17,19) 65.0475 calculate D2E/DX2 analytically ! ! D26 D(12,3,17,15) 64.9086 calculate D2E/DX2 analytically ! ! D27 D(12,3,17,18) -166.5912 calculate D2E/DX2 analytically ! ! D28 D(12,3,17,19) -51.6457 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -171.6947 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) 34.4662 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,15) -65.2553 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -5.6217 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -159.4609 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) 100.8177 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 87.9534 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -157.6159 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) -32.6628 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -66.8058 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 47.625 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 172.5781 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -169.3679 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -54.9371 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 70.0159 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -71.9693 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) 56.5281 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,20) 173.0851 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 49.916 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 178.4134 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,20) -65.0296 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) 166.6094 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) -64.8931 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,20) 51.6639 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,23) 101.4343 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) -142.8487 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,23) -24.1353 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,3) 0.0521 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) 119.7566 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) -123.7076 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -119.6438 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0607 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 116.5965 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 123.8138 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -116.4817 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0541 calculate D2E/DX2 analytically ! ! D65 D(9,11,23,14) 26.0655 calculate D2E/DX2 analytically ! ! D66 D(9,11,23,21) -72.5839 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,23) -101.5126 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,23) 24.0538 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,23) 142.7632 calculate D2E/DX2 analytically ! ! D70 D(12,14,23,11) -26.0295 calculate D2E/DX2 analytically ! ! D71 D(12,14,23,21) 72.6404 calculate D2E/DX2 analytically ! ! D72 D(7,15,17,3) -0.0024 calculate D2E/DX2 analytically ! ! D73 D(7,15,17,18) -101.1143 calculate D2E/DX2 analytically ! ! D74 D(7,15,17,19) 115.1326 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,3) 101.2303 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.1184 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) -143.6347 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,3) -115.1651 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) 143.723 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) -0.0301 calculate D2E/DX2 analytically ! ! D81 D(7,15,20,21) -109.454 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) 154.3987 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) 5.6747 calculate D2E/DX2 analytically ! ! D84 D(3,17,19,21) 109.4503 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) -5.6266 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) -154.4835 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) 9.038 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 128.3605 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -110.4605 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) -9.0564 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -128.3751 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 110.4374 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) 90.3129 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,14) 27.65 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) -27.6476 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,14) -90.3105 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) -148.6734 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,14) 148.6637 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 -2.118556 0.703727 -0.657034 2 1 0 -2.684225 1.244140 -1.413593 3 6 0 -1.176733 1.364682 0.116662 4 1 0 -1.074507 2.444836 0.022411 5 6 0 -2.118249 -0.704028 -0.657111 6 1 0 -2.683664 -1.244637 -1.413702 7 6 0 -1.175509 -1.364369 0.116213 8 1 0 -1.073162 -2.444552 0.022336 9 6 0 -0.729418 -0.778869 1.440569 10 1 0 -1.419268 -1.141706 2.215161 11 1 0 0.253376 -1.183280 1.706593 12 6 0 -0.729438 0.779309 1.440564 13 1 0 -1.418493 1.142114 2.215903 14 1 0 0.253605 1.183784 1.705661 15 6 0 0.739565 -0.694801 -0.998013 16 1 0 0.460159 -1.344655 -1.810531 17 6 0 0.740074 0.694416 -0.998388 18 1 0 0.459616 1.344562 -1.810245 19 8 0 1.823203 1.147778 -0.249285 20 8 0 1.823077 -1.148083 -0.249011 21 6 0 2.431665 -0.000161 0.334777 22 1 0 3.508354 -0.000192 0.119479 23 1 0 2.264504 0.000048 1.420646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088305 0.000000 3 C 1.386542 2.151451 0.000000 4 H 2.140827 2.468799 1.089067 0.000000 5 C 1.407755 2.165167 2.400987 3.386221 0.000000 6 H 2.165184 2.488777 3.379557 4.273643 1.088293 7 C 2.400890 3.379475 2.729051 3.811698 1.386665 8 H 3.386156 4.273624 3.811808 4.889388 2.140860 9 C 2.920228 4.007502 2.558833 3.538718 2.516886 10 H 3.484843 4.523298 3.277880 4.217854 2.988325 11 H 3.843643 4.925183 3.326439 4.214613 3.382512 12 C 2.516998 3.490483 1.515074 2.214545 2.920501 13 H 2.989320 3.845221 2.124805 2.574260 3.485988 14 H 3.382297 4.285351 2.145579 2.487461 3.843465 15 C 3.200157 3.956581 3.025916 3.766888 2.878090 16 H 3.489441 4.092258 3.705941 4.480527 2.896372 17 C 2.878954 3.492909 2.316623 2.720056 3.200333 18 H 2.896124 3.170355 2.528045 2.631114 3.488814 19 O 3.987594 4.656372 3.029947 3.186361 4.373849 20 O 4.374032 5.234000 3.930212 4.623714 3.987203 21 C 4.709954 5.547739 3.864053 4.285887 4.709670 22 H 5.723687 6.499746 4.879849 5.195209 5.723386 23 H 4.901340 5.837002 3.924883 4.368185 4.901155 6 7 8 9 10 6 H 0.000000 7 C 2.151629 0.000000 8 H 2.468951 1.089074 0.000000 9 C 3.490398 1.515165 2.214507 0.000000 10 H 3.844208 2.124754 2.574039 1.098880 0.000000 11 H 4.285582 2.145650 2.487415 1.095537 1.748744 12 C 4.007767 2.558953 3.538756 1.558178 2.183154 13 H 4.524519 3.278749 4.218431 2.183150 2.283820 14 H 4.924958 3.325928 4.214109 2.211022 2.909639 15 C 3.491936 2.314591 2.718220 2.848097 3.896764 16 H 3.170348 2.527478 2.630637 3.507828 4.447430 17 C 3.956565 3.024962 3.766009 3.206008 4.284974 18 H 4.091627 3.704481 4.479413 4.060855 5.090739 19 O 5.233677 3.928963 4.622504 3.617105 4.672135 20 O 4.655808 3.028480 3.184754 3.083218 4.072467 21 C 5.547296 3.862712 4.284446 3.438257 4.434936 22 H 6.499260 4.878480 5.193710 4.506699 5.475071 23 H 5.836706 3.923884 4.367076 3.093651 3.937643 11 12 13 14 15 11 H 0.000000 12 C 2.210984 0.000000 13 H 2.908951 1.098896 0.000000 14 H 2.367064 1.095560 1.748712 0.000000 15 C 2.791037 3.205875 4.284942 3.327926 0.000000 16 H 3.526892 4.061526 5.091712 4.335814 1.077295 17 C 3.328595 2.848712 3.897629 2.790701 1.389218 18 H 4.335974 3.507295 4.447262 3.525604 2.212938 19 O 3.423981 3.083397 4.072563 2.507339 2.264942 20 O 2.507906 3.617298 4.672107 3.423681 1.393006 21 C 2.833125 3.438447 4.434765 2.832842 2.263196 22 H 3.809661 4.506859 5.474822 3.809352 3.065528 23 H 2.350886 3.093757 3.937158 2.350782 2.942476 16 17 18 19 20 16 H 0.000000 17 C 2.212633 0.000000 18 H 2.689217 1.077245 0.000000 19 O 3.241543 1.392788 2.081992 0.000000 20 O 2.081953 2.264788 3.241876 2.295861 0.000000 21 C 3.208870 2.263017 3.209109 1.424472 1.424400 22 H 3.850197 3.065205 3.850584 2.072090 2.072100 23 H 3.937562 2.942407 3.937511 2.073813 2.073842 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098660 1.800056 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 2.109878 -0.702900 -0.727206 2 1 0 2.649701 -1.242683 -1.502856 3 6 0 1.194898 -1.364567 0.077471 4 1 0 1.089721 -2.444675 -0.014015 5 6 0 2.109333 0.704855 -0.726295 6 1 0 2.648720 1.246094 -1.501217 7 6 0 1.193203 1.364484 0.078960 8 1 0 1.087555 2.444711 -0.010647 9 6 0 0.792299 0.777986 1.417251 10 1 0 1.507916 1.140421 2.168298 11 1 0 -0.180993 1.182026 1.716676 12 6 0 0.792581 -0.780191 1.416164 13 1 0 1.507549 -1.143399 2.167478 14 1 0 -0.180857 -1.185037 1.714107 15 6 0 -0.758383 0.695317 -0.970260 16 1 0 -0.506752 1.345784 -1.791320 17 6 0 -0.758671 -0.693900 -0.971583 18 1 0 -0.505749 -1.343432 -1.792920 19 8 0 -1.815743 -1.147984 -0.186557 20 8 0 -1.815993 1.147877 -0.184692 21 6 0 -2.404277 -0.000564 0.418566 22 1 0 -3.487637 -0.000591 0.239841 23 1 0 -2.200450 -0.001489 1.498154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100681 1.0127147 0.9486560 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.987091874211 -1.328287907836 -1.374219822792 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 3.987091874211 -1.328287907836 -1.374219822792 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 3.987091874211 -1.328287907836 -1.374219822792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.987091874211 -1.328287907836 -1.374219822792 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 5.007209129290 -2.348329994440 -2.839986524908 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 5.007209129290 -2.348329994440 -2.839986524908 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.258029323095 -2.578656998846 0.146399619665 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 2.258029323095 -2.578656998846 0.146399619665 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 2.258029323095 -2.578656998846 0.146399619665 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.258029323095 -2.578656998846 0.146399619665 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.059274323324 -4.619766070258 -0.026485112542 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 2.059274323324 -4.619766070258 -0.026485112542 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.986061392733 1.331983284616 -1.372498280403 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 3.986061392733 1.331983284616 -1.372498280403 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 3.986061392733 1.331983284616 -1.372498280403 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.986061392733 1.331983284616 -1.372498280403 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 5.005355512342 2.354776237281 -2.836888832547 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 5.005355512342 2.354776237281 -2.836888832547 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.254826106180 2.578500673752 0.149213685459 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 2.254826106180 2.578500673752 0.149213685459 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 2.254826106180 2.578500673752 0.149213685459 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.254826106180 2.578500673752 0.149213685459 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.055180525536 4.619834491186 -0.020120379884 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 2.055180525536 4.619834491186 -0.020120379884 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.497228958963 1.470180895362 2.678216641962 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 1.497228958963 1.470180895362 2.678216641962 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 1.497228958963 1.470180895362 2.678216641962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.497228958963 1.470180895362 2.678216641962 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.849548133640 2.155083520580 4.097488596311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.849548133640 2.155083520580 4.097488596311 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.342027359297 2.233705033654 3.244046689472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.342027359297 2.233705033654 3.244046689472 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.497760419666 -1.474348147605 2.676161501589 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 C12 Shell 34 SP 3 bf 89 - 92 1.497760419666 -1.474348147605 2.676161501589 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 C12 Shell 35 SP 1 bf 93 - 96 1.497760419666 -1.474348147605 2.676161501589 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.497760419666 -1.474348147605 2.676161501589 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.848854421989 -2.160710757414 4.095940509269 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 2.848854421989 -2.160710757414 4.095940509269 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.341770612025 -2.239394953409 3.239192809975 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 -0.341770612025 -2.239394953409 3.239192809975 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433135349590 1.313959511464 -1.833525925495 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 -1.433135349590 1.313959511464 -1.833525925495 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 -1.433135349590 1.313959511464 -1.833525925495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433135349590 1.313959511464 -1.833525925495 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.957623415602 2.543164034557 -3.385104174307 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.957623415602 2.543164034557 -3.385104174307 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.433681099774 -1.311280406463 -1.836025421357 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 48 SP 3 bf 125 - 128 -1.433681099774 -1.311280406463 -1.836025421357 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 49 SP 1 bf 129 - 132 -1.433681099774 -1.311280406463 -1.836025421357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.433681099774 -1.311280406463 -1.836025421357 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.955726612282 -2.538719003450 -3.388128604846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.955726612282 -2.538719003450 -3.388128604846 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431257133946 -2.169375526793 -0.352541492933 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 O19 Shell 54 SP 3 bf 142 - 145 -3.431257133946 -2.169375526793 -0.352541492933 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 O19 Shell 55 SP 1 bf 146 - 149 -3.431257133946 -2.169375526793 -0.352541492933 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431257133946 -2.169375526793 -0.352541492933 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431729368483 2.169172446700 -0.349018185763 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 O20 Shell 58 SP 3 bf 157 - 160 -3.431729368483 2.169172446700 -0.349018185763 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 O20 Shell 59 SP 1 bf 161 - 164 -3.431729368483 2.169172446700 -0.349018185763 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431729368483 2.169172446700 -0.349018185763 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543424148369 -0.001065599200 0.790976038229 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 C21 Shell 62 SP 3 bf 172 - 175 -4.543424148369 -0.001065599200 0.790976038229 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 C21 Shell 63 SP 1 bf 176 - 179 -4.543424148369 -0.001065599200 0.790976038229 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543424148369 -0.001065599200 0.790976038229 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590678703303 -0.001116171162 0.453234186125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.590678703303 -0.001116171162 0.453234186125 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.158248186866 -0.002813557843 2.831100046309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.158248186866 -0.002813557843 2.831100046309 0.1612777588D+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 650.5296614770 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: "chk.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=164757679. 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) = -500.488668942 A.U. after 1 cycles NFock= 1 Conv=0.70D-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 8.75D+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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 60 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= 6.77D-13 9.43D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.47D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 411 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84206 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09207 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15184 1.18943 1.20405 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93560 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00055 2.01937 2.04157 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16025 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27985 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52228 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13119 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36205 4.37018 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00111 0.00037 0.00019 0.00040 0.00110 7 3PX 0.00043 -0.00016 -0.00024 0.00002 -0.00054 8 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 9 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 17 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 18 3 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 19 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 20 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 21 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 22 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 23 3S 0.00109 -0.00038 -0.00079 0.00151 -0.00367 24 3PX 0.00008 0.00010 0.00019 -0.00091 0.00075 25 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 26 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 27 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 28 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 29 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 30 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 31 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 32 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 33 4 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 34 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 35 5 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 36 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 37 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 38 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 39 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 40 3S 0.00043 -0.00109 0.00019 0.00042 -0.00109 41 3PX -0.00018 0.00043 -0.00024 0.00001 0.00054 42 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 43 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 44 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 45 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 46 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 47 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 48 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 49 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 50 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 51 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 52 7 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 53 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 54 2PX -0.00002 -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 -0.00002 -0.00010 57 3S -0.00044 0.00106 -0.00080 0.00145 0.00370 58 3PX 0.00010 0.00009 0.00019 -0.00090 -0.00077 59 3PY 0.00024 -0.00043 0.00067 -0.00036 -0.00137 60 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 61 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 62 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 63 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 64 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 65 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 66 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 67 8 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 68 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 69 9 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 70 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 71 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 72 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 73 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 74 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 75 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 76 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 77 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 78 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 80 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 81 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 82 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 83 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 84 10 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 85 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 86 11 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 87 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 88 12 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 89 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 90 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 91 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 92 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 93 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 94 3PX -0.00011 -0.00005 -0.00001 -0.00055 0.00140 95 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 96 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 97 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 99 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 101 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 102 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 103 13 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 104 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 105 14 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 106 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 107 15 C 1S -0.00001 0.00001 -0.00012 0.69558 0.70876 108 2S 0.00005 0.00031 -0.00038 0.03427 0.03592 109 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 110 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 111 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 112 3S 0.00033 -0.00223 0.00089 -0.00699 -0.01906 113 3PX -0.00042 0.00102 -0.00066 -0.00005 0.00024 114 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 115 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 116 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00617 117 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00595 118 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00610 119 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 120 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 121 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 122 16 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 123 2S 0.00011 0.00004 0.00039 0.00139 0.00072 124 17 C 1S 0.00001 -0.00001 -0.00012 0.70843 -0.69592 125 2S 0.00030 0.00007 -0.00038 0.03492 -0.03529 126 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 127 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 128 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 129 3S -0.00225 0.00022 0.00089 -0.00732 0.01892 130 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 131 3PY 0.00064 0.00007 0.00057 0.00043 0.00480 132 3PZ -0.00088 0.00040 0.00081 -0.00082 0.00264 133 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00605 134 4YY 0.00010 -0.00011 -0.00003 -0.00650 0.00584 135 4ZZ 0.00006 -0.00003 -0.00003 -0.00640 0.00599 136 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 137 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 138 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 139 18 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 140 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 141 19 O 1S 0.99237 0.02581 -0.00007 -0.00003 0.00014 142 2S 0.02572 0.00073 0.00001 0.00009 0.00035 143 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 144 2PY 0.00088 0.00000 0.00000 0.00004 0.00003 145 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 146 3S 0.01320 0.00015 0.00114 0.00003 -0.00351 147 3PX 0.00036 -0.00010 -0.00053 0.00028 -0.00045 148 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 149 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 150 4XX -0.00822 -0.00019 -0.00010 -0.00016 0.00038 151 4YY -0.00830 -0.00026 -0.00050 -0.00004 0.00038 152 4ZZ -0.00822 -0.00019 -0.00002 -0.00008 0.00034 153 4XY 0.00001 -0.00001 0.00016 -0.00009 0.00017 154 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 155 4YZ -0.00002 0.00000 -0.00020 0.00005 -0.00013 156 20 O 1S -0.02579 0.99237 -0.00007 -0.00003 -0.00014 157 2S -0.00060 0.02573 0.00001 0.00009 -0.00035 158 2PX -0.00001 0.00026 0.00009 -0.00008 -0.00006 159 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 160 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 161 3S -0.00053 0.01319 0.00114 -0.00003 0.00352 162 3PX -0.00012 0.00035 -0.00053 0.00028 0.00045 163 3PY -0.00009 -0.00038 0.00039 0.00072 -0.00031 164 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 165 4XX 0.00024 -0.00822 -0.00010 -0.00015 -0.00039 166 4YY 0.00018 -0.00830 -0.00050 -0.00003 -0.00038 167 4ZZ 0.00023 -0.00822 -0.00002 -0.00008 -0.00034 168 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 169 4XZ 0.00002 0.00004 0.00020 0.00031 0.00038 170 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 173 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 174 2PY -0.00031 0.00029 0.00000 0.00000 -0.00008 175 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 176 3S -0.00197 -0.00207 -0.01350 0.00274 0.00003 177 3PX -0.00029 -0.00031 -0.00060 0.00136 0.00001 178 3PY 0.00082 -0.00078 0.00000 0.00000 -0.00025 179 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 180 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 181 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 182 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 183 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 184 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 185 4YZ 0.00012 -0.00011 0.00000 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0.00004 154 4XZ -0.00001 0.00002 0.00000 0.00002 -0.00006 155 4YZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 156 20 O 1S 0.00011 -0.00003 0.00006 0.00003 -0.00004 157 2S 0.00051 -0.00013 0.00028 0.00016 -0.00018 158 2PX 0.00008 0.00000 0.00001 -0.00002 0.00000 159 2PY -0.00002 0.00001 -0.00002 0.00003 0.00001 160 2PZ 0.00001 -0.00003 0.00002 0.00000 0.00003 161 3S -0.00304 0.00088 -0.00148 -0.00147 0.00097 162 3PX -0.00137 0.00023 -0.00023 -0.00053 0.00028 163 3PY 0.00037 -0.00032 0.00044 0.00020 -0.00015 164 3PZ 0.00032 0.00012 -0.00015 0.00022 -0.00031 165 4XX 0.00012 -0.00004 0.00016 -0.00001 -0.00008 166 4YY 0.00032 -0.00007 0.00011 0.00007 -0.00011 167 4ZZ 0.00037 -0.00006 0.00019 0.00006 -0.00009 168 4XY 0.00006 -0.00002 0.00004 0.00004 -0.00004 169 4XZ 0.00002 0.00001 0.00000 -0.00002 -0.00005 170 4YZ 0.00001 0.00001 0.00001 -0.00004 0.00004 171 21 C 1S 0.00001 0.00002 0.00000 0.00000 -0.00001 172 2S 0.00009 0.00016 -0.00003 0.00000 -0.00008 173 2PX 0.00005 0.00009 -0.00002 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0.01425 139 18 H 1S 0.52970 140 2S 0.30211 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96367 145 2PZ 1.01224 146 3S 1.00624 147 3PX 0.52120 148 3PY 0.55968 149 3PZ 0.56867 150 4XX 0.00128 151 4YY -0.00123 152 4ZZ -0.00483 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93692 159 2PY 0.96344 160 2PZ 1.01252 161 3S 1.00627 162 3PX 0.52120 163 3PY 0.55953 164 3PZ 0.56895 165 4XX 0.00129 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72997 174 2PY 0.53059 175 2PZ 0.72497 176 3S 0.45532 177 3PX 0.24760 178 3PY 0.09849 179 3PZ 0.23704 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54013 187 2S 0.30935 188 23 H 1S 0.54161 189 2S 0.31782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905928 0.367123 0.553581 -0.042415 0.509928 -0.051739 2 H 0.367123 0.624232 -0.052125 -0.007996 -0.051763 -0.007408 3 C 0.553581 -0.052125 4.999136 0.361917 -0.043969 0.006076 4 H -0.042415 -0.007996 0.361917 0.613632 0.007378 -0.000145 5 C 0.509928 -0.051763 -0.043969 0.007378 4.906553 0.367139 6 H -0.051739 -0.007408 0.006076 -0.000145 0.367139 0.624207 7 C -0.043922 0.006078 -0.022710 0.000136 0.553252 -0.052129 8 H 0.007381 -0.000145 0.000138 -0.000004 -0.042417 -0.007993 9 C -0.031233 -0.000156 -0.033030 0.005215 -0.023506 0.005697 10 H 0.001692 -0.000001 0.002378 -0.000112 -0.005872 -0.000050 11 H 0.001072 0.000017 0.001392 -0.000156 0.003497 -0.000199 12 C -0.023532 0.005699 0.374512 -0.051204 -0.031227 -0.000155 13 H -0.005855 -0.000050 -0.039440 -0.000656 0.001684 -0.000001 14 H 0.003489 -0.000199 -0.033810 -0.000665 0.001075 0.000017 15 C -0.022810 -0.000073 -0.006316 0.001096 -0.016995 0.000630 16 H 0.002103 0.000020 0.001041 -0.000033 -0.004217 0.000299 17 C -0.016799 0.000632 0.109542 -0.008887 -0.022861 -0.000075 18 H -0.004212 0.000297 -0.018582 -0.000376 0.002110 0.000020 19 O 0.000577 -0.000014 -0.010787 0.000523 0.000475 0.000001 20 O 0.000473 0.000001 -0.000387 -0.000011 0.000583 -0.000014 21 C -0.000126 0.000000 0.000261 -0.000038 -0.000127 0.000000 22 H 0.000006 0.000000 -0.000074 0.000000 0.000006 0.000000 23 H -0.000061 0.000000 0.000712 0.000009 -0.000062 0.000000 7 8 9 10 11 12 1 C -0.043922 0.007381 -0.031233 0.001692 0.001072 -0.023532 2 H 0.006078 -0.000145 -0.000156 -0.000001 0.000017 0.005699 3 C -0.022710 0.000138 -0.033030 0.002378 0.001392 0.374512 4 H 0.000136 -0.000004 0.005215 -0.000112 -0.000156 -0.051204 5 C 0.553252 -0.042417 -0.023506 -0.005872 0.003497 -0.031227 6 H -0.052129 -0.007993 0.005697 -0.000050 -0.000199 -0.000155 7 C 4.999404 0.361910 0.374445 -0.039432 -0.033815 -0.033018 8 H 0.361910 0.613636 -0.051194 -0.000657 -0.000667 0.005215 9 C 0.374445 -0.051194 5.060597 0.375813 0.352761 0.333674 10 H -0.039432 -0.000657 0.375813 0.602083 -0.042559 -0.034052 11 H -0.033815 -0.000667 0.352761 -0.042559 0.605919 -0.027678 12 C -0.033018 0.005215 0.333674 -0.034052 -0.027678 5.060548 13 H 0.002389 -0.000112 -0.034070 -0.012448 0.004403 0.375831 14 H 0.001384 -0.000156 -0.027669 0.004407 -0.012410 0.352735 15 C 0.109776 -0.008919 -0.004161 0.002067 -0.010486 -0.014399 16 H -0.018678 -0.000384 0.000466 -0.000059 0.000522 0.000285 17 C -0.006331 0.001103 -0.014439 0.000341 0.000554 -0.004080 18 H 0.001040 -0.000034 0.000286 0.000003 -0.000050 0.000457 19 O -0.000390 -0.000011 0.000323 -0.000028 0.000123 -0.004501 20 O -0.010806 0.000524 -0.004490 0.000029 0.013063 0.000317 21 C 0.000260 -0.000038 -0.000444 -0.000014 -0.000290 -0.000448 22 H -0.000074 0.000000 0.000065 -0.000002 0.000258 0.000065 23 H 0.000715 0.000009 0.000520 0.000088 -0.001798 0.000525 13 14 15 16 17 18 1 C -0.005855 0.003489 -0.022810 0.002103 -0.016799 -0.004212 2 H -0.000050 -0.000199 -0.000073 0.000020 0.000632 0.000297 3 C -0.039440 -0.033810 -0.006316 0.001041 0.109542 -0.018582 4 H -0.000656 -0.000665 0.001096 -0.000033 -0.008887 -0.000376 5 C 0.001684 0.001075 -0.016995 -0.004217 -0.022861 0.002110 6 H -0.000001 0.000017 0.000630 0.000299 -0.000075 0.000020 7 C 0.002389 0.001384 0.109776 -0.018678 -0.006331 0.001040 8 H -0.000112 -0.000156 -0.008919 -0.000384 0.001103 -0.000034 9 C -0.034070 -0.027669 -0.004161 0.000466 -0.014439 0.000286 10 H -0.012448 0.004407 0.002067 -0.000059 0.000341 0.000003 11 H 0.004403 -0.012410 -0.010486 0.000522 0.000554 -0.000050 12 C 0.375831 0.352735 -0.014399 0.000285 -0.004080 0.000457 13 H 0.602110 -0.042581 0.000341 0.000003 0.002062 -0.000059 14 H -0.042581 0.605960 0.000553 -0.000050 -0.010525 0.000522 15 C 0.000341 0.000553 4.923828 0.381031 0.490225 -0.042183 16 H 0.000003 -0.000050 0.381031 0.540779 -0.042174 -0.000191 17 C 0.002062 -0.010525 0.490225 -0.042174 4.923598 0.381025 18 H -0.000059 0.000522 -0.042183 -0.000191 0.381025 0.540629 19 O 0.000029 0.013091 -0.039175 0.002500 0.230702 -0.036728 20 O -0.000028 0.000124 0.230586 -0.036739 -0.039170 0.002501 21 C -0.000014 -0.000292 -0.058183 0.005647 -0.058168 0.005651 22 H -0.000002 0.000259 0.003985 0.000082 0.003978 0.000081 23 H 0.000088 -0.001805 0.004881 -0.000394 0.004892 -0.000393 19 20 21 22 23 1 C 0.000577 0.000473 -0.000126 0.000006 -0.000061 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C -0.010787 -0.000387 0.000261 -0.000074 0.000712 4 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 5 C 0.000475 0.000583 -0.000127 0.000006 -0.000062 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.000390 -0.010806 0.000260 -0.000074 0.000715 8 H -0.000011 0.000524 -0.000038 0.000000 0.000009 9 C 0.000323 -0.004490 -0.000444 0.000065 0.000520 10 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 11 H 0.000123 0.013063 -0.000290 0.000258 -0.001798 12 C -0.004501 0.000317 -0.000448 0.000065 0.000525 13 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 14 H 0.013091 0.000124 -0.000292 0.000259 -0.001805 15 C -0.039175 0.230586 -0.058183 0.003985 0.004881 16 H 0.002500 -0.036739 0.005647 0.000082 -0.000394 17 C 0.230702 -0.039170 -0.058168 0.003978 0.004892 18 H -0.036728 0.002501 0.005651 0.000081 -0.000393 19 O 8.190471 -0.042483 0.255607 -0.035475 -0.050927 20 O -0.042483 8.190664 0.255704 -0.035485 -0.050931 21 C 0.255607 0.255704 4.669042 0.366213 0.360632 22 H -0.035475 -0.035485 0.366213 0.618348 -0.072757 23 H -0.050927 -0.050931 0.360632 -0.072757 0.665487 Mulliken charges: 1 1 C -0.110648 2 H 0.115830 3 C -0.149458 4 H 0.122793 5 C -0.110662 6 H 0.115821 7 C -0.149486 8 H 0.122816 9 C -0.285470 10 H 0.146383 11 H 0.146525 12 C -0.285570 13 H 0.146374 14 H 0.146546 15 C 0.074702 16 H 0.168142 17 C 0.074853 18 H 0.168186 19 O -0.473903 20 O -0.474026 21 C 0.199164 22 H 0.150520 23 H 0.140569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005182 3 C -0.026665 5 C 0.005159 7 C -0.026670 9 C 0.007438 12 C 0.007350 15 C 0.242844 17 C 0.243039 19 O -0.473903 20 O -0.474026 21 C 0.490253 APT charges: 1 1 C -0.098692 2 H 0.001889 3 C 0.123192 4 H -0.027100 5 C -0.099694 6 H 0.001934 7 C 0.123844 8 H -0.027085 9 C 0.068949 10 H -0.041885 11 H -0.021303 12 C 0.068939 13 H -0.041905 14 H -0.021289 15 C 0.345439 16 H 0.008099 17 C 0.346054 18 H 0.008216 19 O -0.678797 20 O -0.678202 21 C 0.788489 22 H -0.078395 23 H -0.070698 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.096803 3 C 0.096091 5 C -0.097760 7 C 0.096759 9 C 0.005761 12 C 0.005746 15 C 0.353537 17 C 0.354270 19 O -0.678797 20 O -0.678202 21 C 0.639396 Electronic spatial extent (au): = 1462.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2914 Y= -0.0008 Z= -0.2506 Tot= 0.3843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0609 YY= -66.2576 ZZ= -61.0978 XY= 0.0026 XZ= -2.5914 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5888 YY= -1.7855 ZZ= 3.3743 XY= 0.0026 XZ= -2.5914 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3368 YYY= 0.0082 ZZZ= -4.5881 XYY= 4.5856 XXY= -0.0127 XXZ= 2.3231 XZZ= -4.2932 YZZ= -0.0045 YYZ= -4.6297 XYZ= 0.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3894 YYYY= -454.0220 ZZZZ= -400.8090 XXXY= 0.0300 XXXZ= -25.2366 YYYX= -0.0021 YYYZ= -0.0026 ZZZX= 1.4168 ZZZY= 0.0186 XXYY= -270.3147 XXZZ= -230.4634 YYZZ= -137.0173 XXYZ= -0.0187 YYXZ= -2.4748 ZZXY= -0.0050 N-N= 6.505296614770D+02 E-N=-2.466027917761D+03 KE= 4.958567063990D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176871 29.026248 2 O -19.176794 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238017 15.892083 6 O -10.186444 15.888668 7 O -10.186402 15.885846 8 O -10.180368 15.882765 9 O -10.180192 15.889177 10 O -10.169362 15.876096 11 O -10.168859 15.885780 12 O -1.107167 2.296514 13 O -1.013195 2.785726 14 O -0.829083 1.400527 15 O -0.765909 1.721693 16 O -0.733693 1.473749 17 O -0.728676 1.513930 18 O -0.643758 1.895227 19 O -0.614530 1.756572 20 O -0.603986 1.457177 21 O -0.584675 1.408521 22 O -0.532372 1.336103 23 O -0.511530 1.178852 24 O -0.494177 0.996016 25 O -0.470195 1.352497 26 O -0.446715 1.573901 27 O -0.443553 1.142447 28 O -0.441055 1.574266 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389633 1.719224 32 O -0.384146 1.292255 33 O -0.373278 1.574814 34 O -0.355256 2.367129 35 O -0.348813 1.413617 36 O -0.328582 1.796824 37 O -0.319425 1.470001 38 O -0.317077 1.391313 39 O -0.286257 1.368484 40 O -0.198003 1.279572 41 O -0.185595 1.798715 42 V -0.006985 1.479549 43 V 0.010187 1.673685 44 V 0.083778 0.939964 45 V 0.112321 0.984386 46 V 0.119130 1.770326 47 V 0.122478 1.842349 48 V 0.123162 1.000478 49 V 0.135171 1.073479 50 V 0.144247 1.535404 51 V 0.145257 1.041237 52 V 0.163939 1.653313 53 V 0.171446 1.388464 54 V 0.177646 1.367730 55 V 0.192701 1.270984 56 V 0.197766 2.353195 57 V 0.203002 1.219661 58 V 0.228851 1.314847 59 V 0.236117 1.143514 60 V 0.242710 1.412278 61 V 0.249119 1.439820 62 V 0.304392 1.683468 63 V 0.313626 1.479590 64 V 0.326619 1.752169 65 V 0.370134 2.525733 66 V 0.432160 1.929593 67 V 0.473977 1.814288 68 V 0.477969 1.842635 69 V 0.491398 1.615952 70 V 0.508292 2.036196 71 V 0.523166 2.095710 72 V 0.546526 2.522352 73 V 0.547875 1.756148 74 V 0.548670 2.108249 75 V 0.568901 2.371455 76 V 0.579348 2.171838 77 V 0.607435 2.323785 78 V 0.613357 1.950970 79 V 0.618230 1.942504 80 V 0.636310 2.358930 81 V 0.663093 2.521656 82 V 0.678634 2.532000 83 V 0.712836 2.399537 84 V 0.722931 2.418539 85 V 0.740945 2.512554 86 V 0.751905 2.579633 87 V 0.775357 2.174232 88 V 0.795756 2.393669 89 V 0.798769 2.614792 90 V 0.810683 2.533342 91 V 0.828475 2.500816 92 V 0.842056 2.285625 93 V 0.854433 2.766084 94 V 0.864510 2.706379 95 V 0.880609 2.597136 96 V 0.884455 2.489785 97 V 0.885200 2.710249 98 V 0.887091 2.868282 99 V 0.898058 2.577295 100 V 0.913824 2.700623 101 V 0.937170 2.656058 102 V 0.940293 2.589350 103 V 0.951224 2.714891 104 V 1.007940 2.256275 105 V 1.014399 2.335898 106 V 1.022969 2.836223 107 V 1.027220 2.465346 108 V 1.092067 3.076142 109 V 1.099192 2.654660 110 V 1.114148 2.823076 111 V 1.149198 2.615993 112 V 1.151835 2.999901 113 V 1.189425 2.470841 114 V 1.204055 2.548086 115 V 1.251286 2.394799 116 V 1.264409 2.522650 117 V 1.367264 2.620214 118 V 1.370432 2.851721 119 V 1.398330 2.557534 120 V 1.427108 2.655521 121 V 1.432158 2.569741 122 V 1.438583 2.643580 123 V 1.475733 2.604512 124 V 1.492049 2.727392 125 V 1.526429 2.731794 126 V 1.585293 2.729144 127 V 1.639980 2.848179 128 V 1.661073 2.867790 129 V 1.720432 2.847670 130 V 1.723418 2.956071 131 V 1.758449 2.890027 132 V 1.770892 3.084058 133 V 1.794194 3.089678 134 V 1.860004 3.080332 135 V 1.877768 3.223101 136 V 1.885336 3.369052 137 V 1.908418 3.243856 138 V 1.935596 3.247682 139 V 1.958247 3.419599 140 V 1.976512 3.549569 141 V 1.978371 3.699417 142 V 1.981025 3.551479 143 V 2.000546 3.502594 144 V 2.019373 3.666222 145 V 2.041566 3.521408 146 V 2.088887 3.490908 147 V 2.120238 3.689729 148 V 2.140803 3.517753 149 V 2.160252 3.640826 150 V 2.230089 3.505909 151 V 2.254874 3.549597 152 V 2.262040 3.557652 153 V 2.279851 3.600139 154 V 2.291948 3.680117 155 V 2.309571 3.817507 156 V 2.318539 3.601923 157 V 2.371176 3.779128 158 V 2.401507 3.844963 159 V 2.434364 3.875138 160 V 2.448093 3.771412 161 V 2.451442 3.854176 162 V 2.484074 3.927509 163 V 2.522281 3.909387 164 V 2.545392 4.007196 165 V 2.598896 4.362561 166 V 2.627400 4.427845 167 V 2.645174 4.262169 168 V 2.675694 4.223217 169 V 2.692957 4.304542 170 V 2.694420 4.369014 171 V 2.736156 4.291626 172 V 2.765947 4.303098 173 V 2.803875 4.577598 174 V 2.866860 4.485896 175 V 2.879932 4.651876 176 V 2.944565 4.768114 177 V 3.105780 4.916599 178 V 3.131185 4.838722 179 V 4.006247 10.862543 180 V 4.105743 10.794552 181 V 4.127667 10.147715 182 V 4.252017 10.394777 183 V 4.268095 10.250070 184 V 4.362051 10.479296 185 V 4.370184 10.258828 186 V 4.448561 10.340502 187 V 4.489352 10.367760 188 V 4.649644 10.705340 189 V 4.874501 11.552513 Total kinetic energy from orbitals= 4.958567063990D+02 Exact polarizability: 121.190 0.011 96.577 -6.401 -0.005 86.091 Approx polarizability: 204.012 0.053 180.116 -8.214 0.011 127.240 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 --- -528.8319 -6.5938 -0.0006 -0.0005 -0.0004 1.4108 Low frequencies --- 12.4816 98.4939 123.0695 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6313408 5.1134557 9.0288346 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 -- -528.8318 98.4891 123.0659 Red. masses -- 6.9479 4.2689 2.4714 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4127 0.0098 10.0922 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 0.33 -0.08 0.14 -0.19 0.06 0.02 -0.01 0.00 0.03 4 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 5 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 6 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 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 -0.02 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 1 -0.11 -0.02 0.11 0.07 0.10 0.02 0.05 -0.01 0.02 11 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 12 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 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 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 16 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 17 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 18 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1257 173.0015 200.0164 Red. masses -- 4.5134 4.0389 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4464 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 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 0.02 -0.01 4 1 0.28 -0.08 0.22 0.04 0.00 0.07 0.03 0.01 -0.02 5 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 6 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 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 1 0.20 0.04 -0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 11 1 0.10 0.05 0.13 0.24 -0.02 0.23 0.31 0.16 0.31 12 6 -0.03 0.01 0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 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 0.06 0.07 0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 16 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 17 6 -0.06 0.07 -0.09 0.02 -0.01 0.09 0.01 -0.02 0.00 18 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 -0.03 0.01 19 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 20 8 0.08 0.02 0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 23 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2496 278.3649 369.6429 Red. masses -- 6.9583 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3915 0.2559 0.6293 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 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 5 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 6 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 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 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 11 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 12 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 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 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 16 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 17 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 18 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8344 539.4767 592.9183 Red. masses -- 4.7172 4.0279 3.8965 Frc consts -- 0.7168 0.6907 0.8071 IR Inten -- 6.5687 0.8391 0.0396 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 0.07 0.16 2 1 -0.31 0.03 -0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 3 6 0.11 -0.05 0.02 0.02 -0.03 -0.14 -0.10 0.04 0.01 4 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 0.05 0.03 -0.02 5 6 0.14 -0.04 0.20 -0.21 -0.14 0.00 -0.03 0.06 -0.17 6 1 0.31 0.03 0.37 -0.45 -0.05 -0.11 -0.18 -0.03 -0.34 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 0.01 0.02 9 6 -0.02 0.11 0.05 -0.03 0.15 0.16 0.01 -0.07 -0.04 10 1 0.10 0.10 -0.06 -0.09 0.09 0.25 -0.17 -0.03 0.12 11 1 0.02 0.10 0.17 -0.08 0.09 0.12 -0.06 -0.08 -0.25 12 6 0.02 0.11 -0.05 0.03 0.15 -0.16 -0.01 -0.06 0.05 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 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 16 1 0.13 -0.03 0.12 0.10 0.05 0.11 0.23 0.04 0.22 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.20 0.00 -0.19 18 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 19 8 0.06 -0.03 0.06 0.01 0.01 0.01 0.05 -0.03 0.06 20 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6446 707.3970 745.7555 Red. masses -- 5.4298 1.2350 5.6453 Frc consts -- 1.1350 0.3641 1.8498 IR Inten -- 0.8933 31.6066 1.8720 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 0.02 -0.21 -0.09 0.31 -0.03 0.24 -0.27 0.07 -0.22 3 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 5 6 0.14 -0.03 -0.16 -0.04 -0.02 -0.04 0.03 0.01 0.04 6 1 0.04 0.21 -0.06 0.31 0.03 0.24 -0.27 -0.07 -0.22 7 6 0.01 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 8 1 0.05 -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 1 -0.13 0.11 0.19 -0.01 0.01 0.02 -0.05 0.04 0.05 11 1 -0.09 0.04 -0.03 0.00 -0.02 0.02 -0.03 -0.04 -0.07 12 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 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 -0.05 0.00 0.02 0.02 -0.03 0.04 -0.07 15 6 -0.06 0.02 -0.08 0.01 0.02 -0.03 0.09 -0.02 -0.09 16 1 -0.21 0.00 -0.15 -0.26 -0.06 -0.19 -0.14 0.22 0.04 17 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 18 1 -0.19 0.00 -0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 19 8 -0.01 0.01 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 23 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8976 811.9938 834.9242 Red. masses -- 1.2027 1.8122 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7249 0.0034 19.2683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 2 1 0.22 -0.09 0.21 0.15 0.00 0.18 -0.14 0.04 -0.18 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 5 6 -0.03 0.00 -0.03 0.10 0.04 0.03 -0.06 -0.01 0.00 6 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.05 0.18 7 6 -0.02 -0.05 0.00 0.02 -0.07 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 0.11 9 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 10 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.01 -0.15 11 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.02 0.05 12 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 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 0.11 -0.02 0.01 -0.05 15 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 16 1 0.36 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 17 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 18 1 0.37 -0.21 0.32 -0.17 0.05 -0.21 -0.36 0.21 -0.42 19 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1728 855.6442 875.8246 Red. masses -- 2.2456 1.4314 3.2611 Frc consts -- 0.9339 0.6174 1.4739 IR Inten -- 0.0201 0.2018 20.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 2 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.14 0.01 0.10 3 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 5 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 6 1 0.03 -0.02 -0.09 0.26 -0.01 0.15 -0.13 0.01 -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 0.04 0.06 0.08 0.02 0.01 -0.01 10 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 11 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.03 -0.06 12 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 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 -0.01 -0.01 0.00 0.17 -0.08 16 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 17 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 18 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.34 0.38 -0.19 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8048 948.6938 961.8725 Red. masses -- 2.2213 3.1666 1.2950 Frc consts -- 1.1193 1.6792 0.7059 IR Inten -- 0.6111 48.4093 1.6025 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 0.02 0.04 2 1 -0.22 -0.24 0.07 -0.22 -0.03 -0.11 -0.23 0.09 -0.19 3 6 0.01 0.12 0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 4 1 0.05 0.11 0.25 0.05 0.02 0.08 0.50 -0.07 0.16 5 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.05 6 1 0.22 -0.24 -0.07 0.22 -0.03 0.11 -0.26 -0.10 -0.21 7 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.00 -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 1 -0.05 -0.20 0.21 0.00 -0.05 0.05 -0.01 0.15 -0.02 11 1 -0.09 -0.24 0.28 -0.02 -0.06 0.06 -0.03 -0.02 -0.01 12 6 0.05 -0.04 -0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 13 1 0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.01 14 1 0.09 -0.24 -0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 15 6 -0.03 0.00 0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 16 1 0.01 0.10 0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 17 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 18 1 -0.01 0.10 -0.11 -0.39 -0.19 0.06 0.12 -0.20 0.15 19 8 -0.01 -0.04 0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 0.01 -0.04 -0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4947 1007.0677 1012.0976 Red. masses -- 1.7851 5.4121 1.7601 Frc consts -- 0.9744 3.2339 1.0623 IR Inten -- 12.9582 19.6545 7.3902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.00 -0.03 -0.08 0.06 0.05 2 1 0.52 -0.14 0.34 0.09 -0.01 0.04 0.15 -0.02 0.27 3 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 1 -0.15 0.12 0.00 -0.24 0.00 -0.03 -0.48 0.00 -0.33 5 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 6 1 -0.50 -0.13 -0.32 0.08 0.01 0.03 -0.15 -0.03 -0.27 7 6 -0.01 0.10 -0.01 0.02 0.03 0.04 -0.05 -0.09 -0.04 8 1 0.11 0.11 -0.01 -0.23 -0.01 -0.02 0.49 0.00 0.33 9 6 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 -0.02 0.03 0.08 10 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 11 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 12 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 13 1 -0.06 -0.07 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 0.01 -0.02 0.01 0.21 0.06 -0.19 -0.02 -0.02 -0.01 16 1 0.07 -0.05 0.00 0.15 0.24 -0.08 0.08 0.01 0.05 17 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 18 1 -0.08 -0.03 -0.02 0.15 -0.24 -0.08 -0.08 0.01 -0.05 19 8 0.00 0.03 0.00 -0.05 -0.17 0.02 -0.01 0.01 0.00 20 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2386 1053.6279 1071.1449 Red. masses -- 2.7683 1.9942 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1883 5.9490 96.9781 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 0.05 0.14 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 4 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 5 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 6 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 7 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 8 1 0.15 -0.16 -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 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 11 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 12 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 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 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 16 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.17 17 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 18 1 -0.01 0.13 -0.08 0.06 0.00 -0.03 0.29 0.50 -0.16 19 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.07 0.00 -0.06 20 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 21 6 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 22 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 23 1 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3112 1111.4539 1158.1801 Red. masses -- 3.1548 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6404 0.6258 6.9878 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 -0.02 0.04 0.01 -0.06 0.00 0.00 0.00 4 1 0.04 -0.03 0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 5 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 6 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 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 -0.02 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 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 11 1 0.01 0.05 0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 12 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 13 1 -0.05 -0.01 0.08 -0.03 0.24 0.12 0.01 -0.03 -0.02 14 1 -0.01 0.04 -0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 15 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 16 1 -0.59 -0.11 -0.04 0.03 -0.03 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 0.58 -0.12 0.04 0.03 0.03 0.00 0.02 0.01 -0.01 19 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 20 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 22 1 0.00 0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 23 1 0.00 0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5356 1184.7894 1206.2029 Red. masses -- 1.1417 1.1714 1.8405 Frc consts -- 0.9439 0.9688 1.5777 IR Inten -- 45.6053 1.3908 208.3043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.04 -0.02 0.00 -0.01 0.00 2 1 -0.14 -0.31 0.13 0.19 0.42 -0.17 -0.10 -0.23 0.09 3 6 0.01 0.00 0.00 -0.05 -0.04 0.05 -0.01 -0.01 0.00 4 1 0.13 0.01 -0.28 -0.32 -0.05 0.51 0.10 0.00 -0.18 5 6 -0.02 0.02 0.02 -0.02 0.03 0.02 0.00 0.01 0.00 6 1 -0.20 0.43 0.18 -0.13 0.29 0.12 -0.10 0.23 0.09 7 6 0.03 -0.01 -0.02 0.04 -0.03 -0.05 -0.01 0.01 0.00 8 1 0.23 -0.03 -0.44 0.26 -0.04 -0.39 0.10 0.00 -0.18 9 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 10 1 0.01 0.01 -0.04 -0.01 -0.11 0.05 -0.07 -0.27 0.20 11 1 -0.06 -0.29 0.19 0.00 -0.01 0.00 0.02 0.01 -0.02 12 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 13 1 0.02 -0.04 -0.06 0.00 -0.10 -0.04 -0.07 0.27 0.20 14 1 -0.06 0.27 0.18 0.02 -0.11 -0.07 0.02 -0.01 -0.02 15 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 16 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 17 6 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.06 -0.05 0.05 18 1 0.00 0.03 -0.04 0.00 -0.01 0.01 -0.31 -0.31 0.18 19 8 -0.03 0.00 0.02 0.01 0.00 0.00 0.10 -0.02 -0.08 20 8 -0.03 0.00 0.02 0.01 0.00 0.00 0.10 0.02 -0.08 21 6 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.06 22 1 0.04 0.00 -0.06 -0.01 0.02 0.01 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.01 -0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1208.0938 1236.3033 1298.8921 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2974 3.1953 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 0.04 0.01 0.02 -0.02 0.00 -0.01 4 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 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 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 11 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 13 1 0.00 0.01 0.00 0.11 -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 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 16 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 17 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 18 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 19 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2784 1318.7106 1371.3549 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0259 0.8593 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 0.02 0.10 0.02 0.01 -0.03 4 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 5 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 6 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 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 1 0.01 0.05 -0.03 -0.07 -0.23 0.18 0.08 0.24 -0.18 11 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 12 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 13 1 -0.01 0.05 0.03 -0.07 0.22 0.17 -0.08 0.24 0.19 14 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 15 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 16 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 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 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 19 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 23 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1403.4403 1453.8239 1464.5477 Red. masses -- 1.5892 2.5661 1.3329 Frc consts -- 1.8442 3.1955 1.6845 IR Inten -- 2.7748 81.0586 4.2239 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 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 5 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 6 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 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 -0.01 9 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 10 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 11 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 12 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 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 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 16 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.13 0.05 17 6 0.00 0.00 0.00 -0.06 -0.21 0.01 -0.04 -0.03 0.03 18 1 -0.01 0.00 -0.01 0.38 0.15 -0.17 0.10 0.14 -0.05 19 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 -0.02 -0.01 -0.01 0.00 0.64 0.00 23 1 0.00 0.04 0.00 0.02 -0.01 0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8105 1521.1399 1540.2786 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8109 IR Inten -- 17.0352 1.3320 6.2122 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 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 5 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 6 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 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 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 11 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 12 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 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 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 16 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 17 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 18 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 23 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5844 1583.0536 1601.7103 Red. masses -- 2.9915 1.0961 3.6476 Frc consts -- 4.2870 1.6184 5.5134 IR Inten -- 8.0807 7.1331 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 -0.05 -0.08 0.06 0.00 0.00 0.00 0.15 0.08 -0.17 4 1 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 5 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.15 -0.12 -0.16 6 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.44 0.04 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 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 0.11 -0.06 -0.09 11 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 -0.04 -0.01 -0.23 12 6 -0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 13 1 0.28 0.08 -0.22 -0.04 -0.03 0.03 -0.11 -0.06 0.09 14 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 0.04 -0.01 0.23 15 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 -0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 17 6 0.00 0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4054 3020.9548 3036.3300 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5777 106.8287 72.4687 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 0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.46 -0.22 -0.47 0.02 0.01 0.02 0.45 0.21 0.46 11 1 0.12 -0.04 -0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 12 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.1756 3069.0912 3087.3673 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0494 6.1417 IR Inten -- 86.3956 7.6597 35.9298 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 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.06 0.04 0.08 0.12 0.07 0.14 11 1 -0.06 0.02 0.02 0.62 -0.24 -0.18 0.61 -0.24 -0.18 12 6 0.01 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 13 1 0.00 0.00 0.00 -0.07 0.04 -0.09 0.12 -0.07 0.14 14 1 -0.06 -0.02 0.02 -0.63 -0.25 0.18 0.60 0.24 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4875 3159.2490 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9192 5.7982 49.5603 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 -0.22 -0.25 0.25 0.36 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 1 0.05 0.50 0.05 0.07 0.63 0.06 0.05 0.49 0.04 5 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 6 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 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 0.48 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 11 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8062 3290.8969 3307.6485 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7693 0.0867 1.5882 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 -0.32 0.45 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 1 -0.01 0.00 -0.01 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 6 0.00 0.00 0.00 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 0.02 0.04 -0.05 0.02 0.04 -0.05 16 1 0.00 0.00 0.00 -0.18 -0.44 0.54 -0.17 -0.43 0.52 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.05 18 1 0.00 0.00 0.00 0.18 -0.42 -0.52 -0.18 0.44 0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.857001782.082541902.41906 X 0.99987 0.00000 -0.01599 Y -0.00001 1.00000 -0.00021 Z 0.01599 0.00021 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): 1.91007 1.01271 0.94866 1 imaginary frequencies ignored. Zero-point vibrational energy 509186.1 (Joules/Mol) 121.69840 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 177.06 194.42 248.91 287.78 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.41 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.96 1383.92 1384.81 1448.94 1456.18 1470.77 1515.93 1541.14 1575.91 1599.13 1666.36 1704.28 1704.65 1735.45 1738.18 1778.76 1868.81 1880.88 1897.33 1973.07 2019.24 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.37 4346.47 4368.60 4404.34 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159502 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.083 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 23.565 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.403 Vibration 5 0.638 1.840 2.133 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 0.430932D-73 -73.365591 -168.930516 Total V=0 0.691596D+16 15.839852 36.472607 Vib (Bot) 0.912395D-87 -87.039817 -200.416585 Vib (Bot) 1 0.208436D+01 0.318974 0.734464 Vib (Bot) 2 0.165936D+01 0.219941 0.506432 Vib (Bot) 3 0.150673D+01 0.178037 0.409945 Vib (Bot) 4 0.116373D+01 0.065852 0.151631 Vib (Bot) 5 0.996889D+00 -0.001353 -0.003116 Vib (Bot) 6 0.801223D+00 -0.096247 -0.221616 Vib (Bot) 7 0.691277D+00 -0.160348 -0.369214 Vib (Bot) 8 0.492647D+00 -0.307464 -0.707963 Vib (Bot) 9 0.321378D+00 -0.492984 -1.135137 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224761 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251808D+00 -0.598930 -1.379087 Vib (V=0) 0.146429D+03 2.165626 4.986539 Vib (V=0) 1 0.264350D+01 0.422179 0.972102 Vib (V=0) 2 0.223305D+01 0.348899 0.803370 Vib (V=0) 3 0.208753D+01 0.319633 0.735981 Vib (V=0) 4 0.176660D+01 0.247137 0.569055 Vib (V=0) 5 0.161525D+01 0.208240 0.479491 Vib (V=0) 6 0.144444D+01 0.159698 0.367718 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120193D+01 0.079878 0.183926 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640688D+06 5.806646 13.370298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026473 -0.000004853 -0.000005187 2 1 -0.000000740 -0.000001116 0.000000962 3 6 0.000033951 0.000007581 -0.000007934 4 1 -0.000009223 0.000001625 0.000004393 5 6 0.000024589 -0.000002754 0.000006133 6 1 0.000001476 -0.000000633 -0.000001442 7 6 -0.000028453 0.000008597 0.000009263 8 1 0.000008010 0.000001576 -0.000006273 9 6 0.000000488 -0.000002601 -0.000006721 10 1 0.000000233 -0.000000396 0.000001679 11 1 0.000005994 -0.000001686 -0.000001264 12 6 -0.000000909 -0.000001996 0.000013011 13 1 0.000001123 -0.000000845 -0.000000509 14 1 -0.000003004 0.000000250 -0.000006920 15 6 0.000042869 -0.000000657 -0.000015641 16 1 -0.000011826 -0.000000168 0.000009426 17 6 -0.000049396 0.000007084 0.000014971 18 1 0.000010738 0.000000024 -0.000010205 19 8 0.000011232 -0.000000436 -0.000003067 20 8 -0.000008524 -0.000002419 0.000002931 21 6 0.000001280 -0.000002956 0.000000376 22 1 -0.000000120 -0.000003375 -0.000000399 23 1 -0.000003314 0.000000152 0.000002419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049396 RMS 0.000011857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015843 RMS 0.000003196 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 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 0.04651 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 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18371 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30156 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R6 D77 D79 D82 1 -0.56588 -0.56487 0.16961 -0.16957 -0.14503 D86 D75 D73 R20 D30 1 0.14489 0.11842 -0.11836 0.11436 0.11060 Angle between quadratic step and forces= 67.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030423 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R2 2.62018 0.00002 0.00000 0.00011 0.00011 2.62029 R3 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R4 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R5 2.86308 0.00001 0.00000 0.00009 0.00009 2.86316 R6 4.37778 -0.00001 0.00000 -0.00183 -0.00183 4.37595 R7 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R8 2.62042 -0.00001 0.00000 -0.00012 -0.00012 2.62030 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86325 0.00000 0.00000 -0.00008 -0.00008 2.86317 R11 4.37394 0.00000 0.00000 0.00190 0.00190 4.37584 R12 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R13 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44253 0.00000 0.00000 -0.00139 -0.00139 4.44115 R16 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R17 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R18 4.44233 0.00000 0.00000 -0.00117 -0.00117 4.44116 R19 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R20 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R21 2.63240 0.00000 0.00000 -0.00020 -0.00020 2.63220 R22 2.03570 0.00000 0.00000 0.00005 0.00005 2.03574 R23 2.63199 0.00001 0.00000 0.00021 0.00021 2.63220 R24 2.69186 0.00000 0.00000 -0.00007 -0.00007 2.69180 R25 2.69173 0.00000 0.00000 0.00007 0.00007 2.69179 R26 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.09932 0.00000 0.00000 0.00006 0.00006 2.09938 A2 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A3 2.06755 -0.00001 0.00000 -0.00014 -0.00014 2.06741 A4 2.08089 0.00000 0.00000 -0.00008 -0.00008 2.08082 A5 2.09897 0.00000 0.00000 -0.00019 -0.00019 2.09878 A6 1.72696 0.00000 0.00000 0.00037 0.00037 1.72733 A7 2.01652 0.00000 0.00000 -0.00008 -0.00008 2.01644 A8 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A9 1.63537 0.00000 0.00000 0.00040 0.00040 1.63577 A10 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09054 A11 2.06727 0.00001 0.00000 0.00014 0.00014 2.06741 A12 2.09945 0.00000 0.00000 -0.00006 -0.00006 2.09938 A13 2.08075 0.00000 0.00000 0.00006 0.00006 2.08081 A14 2.09856 0.00000 0.00000 0.00022 0.00022 2.09877 A15 1.72773 0.00000 0.00000 -0.00038 -0.00038 1.72734 A16 2.01634 0.00000 0.00000 0.00010 0.00010 2.01644 A17 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A18 1.63623 0.00000 0.00000 -0.00043 -0.00043 1.63580 A19 1.87937 0.00000 0.00000 0.00009 0.00009 1.87947 A20 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91100 A21 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96752 A22 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A23 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A24 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A25 2.15567 0.00000 0.00000 0.00001 0.00001 2.15568 A26 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A27 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A28 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91099 A29 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A31 1.84422 0.00000 0.00000 0.00006 0.00006 1.84427 A32 2.15594 0.00000 0.00000 -0.00026 -0.00026 2.15568 A33 1.54478 0.00000 0.00000 -0.00063 -0.00063 1.54414 A34 1.86472 0.00000 0.00000 -0.00042 -0.00042 1.86430 A35 1.86564 0.00000 0.00000 -0.00007 -0.00007 1.86557 A36 2.21820 0.00000 0.00000 0.00033 0.00033 2.21853 A37 1.99433 0.00000 0.00000 0.00019 0.00019 1.99452 A38 1.90208 0.00001 0.00000 0.00020 0.00020 1.90228 A39 1.86387 0.00000 0.00000 0.00042 0.00042 1.86429 A40 1.54351 0.00000 0.00000 0.00062 0.00062 1.54413 A41 1.86544 0.00000 0.00000 0.00014 0.00014 1.86558 A42 2.21885 0.00000 0.00000 -0.00031 -0.00031 2.21854 A43 1.90249 -0.00001 0.00000 -0.00021 -0.00021 1.90228 A44 1.99474 0.00000 0.00000 -0.00021 -0.00021 1.99452 A45 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A46 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A47 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A48 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A49 1.91782 0.00000 0.00000 0.00006 0.00006 1.91788 A50 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A51 1.91795 0.00000 0.00000 -0.00006 -0.00006 1.91789 A52 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05518 0.00000 0.00000 0.00035 0.00035 1.05553 A54 1.82377 0.00000 0.00000 0.00022 0.00022 1.82399 A55 1.82356 0.00000 0.00000 0.00042 0.00042 1.82398 D1 0.09693 0.00000 0.00000 0.00060 0.00060 0.09752 D2 2.78378 0.00000 0.00000 -0.00028 -0.00028 2.78351 D3 -1.76032 0.00000 0.00000 0.00038 0.00038 -1.75994 D4 2.99597 0.00000 0.00000 0.00031 0.00031 2.99629 D5 -0.60035 0.00000 0.00000 -0.00056 -0.00056 -0.60091 D6 1.13873 0.00000 0.00000 0.00009 0.00009 1.13882 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89979 0.00000 0.00000 0.00023 0.00023 2.90002 D9 -2.90031 0.00000 0.00000 0.00028 0.00028 -2.90003 D10 -0.00052 0.00001 0.00000 0.00051 0.00051 -0.00001 D11 0.56839 0.00000 0.00000 0.00080 0.00080 0.56918 D12 -1.53681 0.00000 0.00000 0.00081 0.00081 -1.53600 D13 2.74922 0.00000 0.00000 0.00079 0.00079 2.75001 D14 -3.01196 0.00000 0.00000 -0.00005 -0.00005 -3.01201 D15 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16599 D16 -0.83113 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D17 -1.22235 0.00000 0.00000 0.00015 0.00015 -1.22219 D18 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D19 0.95849 0.00000 0.00000 0.00015 0.00015 0.95863 D20 -0.98643 0.00000 0.00000 -0.00008 -0.00008 -0.98651 D21 1.25632 0.00000 0.00000 -0.00010 -0.00010 1.25622 D22 -3.02069 0.00000 0.00000 -0.00011 -0.00011 -3.02079 D23 -3.11364 0.00000 0.00000 -0.00011 -0.00011 -3.11375 D24 -0.87089 0.00000 0.00000 -0.00013 -0.00013 -0.87102 D25 1.13529 0.00000 0.00000 -0.00014 -0.00014 1.13515 D26 1.13287 0.00000 0.00000 -0.00012 -0.00012 1.13275 D27 -2.90757 0.00000 0.00000 -0.00014 -0.00014 -2.90770 D28 -0.90139 0.00000 0.00000 -0.00015 -0.00015 -0.90154 D29 -2.99664 0.00000 0.00000 0.00034 0.00034 -2.99630 D30 0.60155 0.00000 0.00000 -0.00061 -0.00061 0.60094 D31 -1.13892 0.00000 0.00000 0.00008 0.00008 -1.13884 D32 -0.09812 0.00000 0.00000 0.00057 0.00057 -0.09755 D33 -2.78312 0.00000 0.00000 -0.00037 -0.00037 -2.78349 D34 1.75960 0.00000 0.00000 0.00031 0.00031 1.75992 D35 1.53508 0.00000 0.00000 0.00087 0.00087 1.53595 D36 -2.75092 0.00000 0.00000 0.00086 0.00086 -2.75006 D37 -0.57007 0.00000 0.00000 0.00084 0.00084 -0.56923 D38 -1.16598 0.00000 0.00000 -0.00003 -0.00003 -1.16601 D39 0.83121 0.00000 0.00000 -0.00004 -0.00004 0.83117 D40 3.01206 0.00000 0.00000 -0.00006 -0.00006 3.01200 D41 -2.95603 0.00000 0.00000 0.00021 0.00021 -2.95582 D42 -0.95883 0.00000 0.00000 0.00019 0.00019 -0.95864 D43 1.22201 0.00000 0.00000 0.00017 0.00017 1.22218 D44 -1.25610 0.00000 0.00000 -0.00010 -0.00011 -1.25621 D45 0.98660 0.00000 0.00000 -0.00008 -0.00008 0.98652 D46 3.02090 0.00000 0.00000 -0.00009 -0.00009 3.02081 D47 0.87120 0.00000 0.00000 -0.00017 -0.00017 0.87103 D48 3.11390 0.00000 0.00000 -0.00014 -0.00014 3.11376 D49 -1.13498 0.00000 0.00000 -0.00015 -0.00015 -1.13513 D50 2.90788 0.00000 0.00000 -0.00016 -0.00016 2.90772 D51 -1.13260 0.00000 0.00000 -0.00014 -0.00014 -1.13273 D52 0.90170 0.00000 0.00000 -0.00015 -0.00015 0.90155 D53 1.77036 0.00000 0.00000 0.00085 0.00085 1.77122 D54 -2.49318 0.00000 0.00000 0.00092 0.00092 -2.49226 D55 -0.42124 0.00000 0.00000 0.00090 0.00090 -0.42034 D56 0.00091 0.00000 0.00000 -0.00088 -0.00088 0.00003 D57 2.09015 0.00000 0.00000 -0.00094 -0.00094 2.08921 D58 -2.15910 0.00000 0.00000 -0.00086 -0.00086 -2.15996 D59 -2.08818 0.00000 0.00000 -0.00098 -0.00098 -2.08915 D60 0.00106 0.00000 0.00000 -0.00103 -0.00103 0.00003 D61 2.03499 0.00000 0.00000 -0.00095 -0.00095 2.03404 D62 2.16096 0.00000 0.00000 -0.00094 -0.00094 2.16002 D63 -2.03299 0.00000 0.00000 -0.00099 -0.00099 -2.03398 D64 0.00094 0.00000 0.00000 -0.00092 -0.00092 0.00003 D65 0.45493 0.00000 0.00000 -0.00049 -0.00049 0.45444 D66 -1.26683 0.00000 0.00000 -0.00092 -0.00092 -1.26775 D67 -1.77173 0.00000 0.00000 0.00047 0.00047 -1.77126 D68 0.41982 0.00000 0.00000 0.00047 0.00047 0.42029 D69 2.49169 0.00000 0.00000 0.00052 0.00052 2.49221 D70 -0.45430 0.00000 0.00000 -0.00012 -0.00012 -0.45442 D71 1.26781 0.00000 0.00000 -0.00002 -0.00002 1.26779 D72 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D73 -1.76478 0.00000 0.00000 -0.00100 -0.00100 -1.76577 D74 2.00944 0.00000 0.00000 0.00031 0.00031 2.00975 D75 1.76680 0.00000 0.00000 -0.00101 -0.00101 1.76580 D76 0.00207 -0.00001 0.00000 -0.00204 -0.00204 0.00003 D77 -2.50690 0.00000 0.00000 -0.00073 -0.00073 -2.50763 D78 -2.01001 0.00000 0.00000 0.00025 0.00025 -2.00976 D79 2.50844 0.00000 0.00000 -0.00079 -0.00079 2.50765 D80 -0.00053 0.00001 0.00000 0.00052 0.00052 -0.00001 D81 -1.91033 0.00000 0.00000 0.00032 0.00032 -1.91001 D82 2.69477 0.00000 0.00000 0.00102 0.00102 2.69579 D83 0.09904 0.00000 0.00000 -0.00011 -0.00011 0.09893 D84 1.91027 0.00000 0.00000 -0.00027 -0.00027 1.91000 D85 -0.09820 0.00000 0.00000 -0.00072 -0.00072 -0.09892 D86 -2.69625 0.00000 0.00000 0.00044 0.00044 -2.69581 D87 0.15774 0.00000 0.00000 0.00065 0.00065 0.15839 D88 2.24031 0.00000 0.00000 0.00060 0.00060 2.24092 D89 -1.92790 0.00000 0.00000 0.00070 0.00070 -1.92720 D90 -0.15806 0.00000 0.00000 -0.00033 -0.00033 -0.15839 D91 -2.24057 0.00000 0.00000 -0.00035 -0.00035 -2.24092 D92 1.92750 0.00000 0.00000 -0.00030 -0.00030 1.92720 D93 1.57626 0.00000 0.00000 0.00020 0.00020 1.57646 D94 0.48258 0.00000 0.00000 -0.00027 -0.00027 0.48232 D95 -0.48254 0.00000 0.00000 0.00023 0.00023 -0.48232 D96 -1.57622 0.00000 0.00000 -0.00024 -0.00024 -1.57646 D97 -2.59484 0.00000 0.00000 0.00032 0.00032 -2.59452 D98 2.59467 0.00000 0.00000 -0.00015 -0.00015 2.59452 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-5.376408D-08 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) 1.3865 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4078 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(3,17) 2.3166 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3867 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5152 -DE/DX = 0.0 ! ! R11 R(7,15) 2.3146 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,23) 2.3509 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0956 -DE/DX = 0.0 ! ! R18 R(14,23) 2.3508 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,20) 1.393 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0772 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3928 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2823 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7778 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.462 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.2262 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.262 -DE/DX = 0.0 ! ! A6 A(1,3,17) 98.9474 -DE/DX = 0.0 ! ! A7 A(4,3,12) 115.5383 -DE/DX = 0.0 ! ! A8 A(4,3,17) 99.6506 -DE/DX = 0.0 ! ! A9 A(12,3,17) 93.6998 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.7803 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.4457 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.2895 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.2184 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.2384 -DE/DX = 0.0 ! ! A15 A(5,7,15) 98.9915 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5277 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.6523 -DE/DX = 0.0 ! ! A18 A(9,7,15) 93.7489 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6801 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4946 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.732 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6713 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2798 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6636 -DE/DX = 0.0 ! ! A25 A(9,11,23) 123.5107 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7289 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.6891 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4939 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2785 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6652 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6658 -DE/DX = 0.0 ! ! A32 A(12,14,23) 123.5262 -DE/DX = 0.0 ! ! A33 A(7,15,16) 88.5091 -DE/DX = 0.0 ! ! A34 A(7,15,17) 106.8409 -DE/DX = 0.0 ! ! A35 A(7,15,20) 106.8935 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.0936 -DE/DX = 0.0 ! ! A37 A(16,15,20) 114.2665 -DE/DX = 0.0 ! ! A38 A(17,15,20) 108.9812 -DE/DX = 0.0 ! ! A39 A(3,17,15) 106.7918 -DE/DX = 0.0 ! ! A40 A(3,17,18) 88.4364 -DE/DX = 0.0 ! ! A41 A(3,17,19) 106.8818 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1306 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.0047 -DE/DX = 0.0 ! ! A44 A(18,17,19) 114.29 -DE/DX = 0.0 ! ! A45 A(17,19,21) 106.8814 -DE/DX = 0.0 ! ! A46 A(15,20,21) 106.8857 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3915 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7845 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8831 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7903 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8904 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0595 -DE/DX = 0.0 ! ! A53 A(11,23,14) 60.4573 -DE/DX = 0.0 ! ! A54 A(11,23,21) 104.4943 -DE/DX = 0.0 ! ! A55 A(14,23,21) 104.4822 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.5534 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) 159.4991 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) -100.8589 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 171.6567 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) -34.3976 -DE/DX = 0.0 ! ! D6 D(5,1,3,17) 65.2444 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 166.1456 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -166.1754 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -0.0296 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) 32.5663 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -88.0525 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 157.5187 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) -172.5726 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 66.8086 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -47.6202 -DE/DX = 0.0 ! ! D17 D(17,3,12,9) -70.0353 -DE/DX = 0.0 ! ! D18 D(17,3,12,13) 169.3459 -DE/DX = 0.0 ! ! D19 D(17,3,12,14) 54.9172 -DE/DX = 0.0 ! ! D20 D(1,3,17,15) -56.5182 -DE/DX = 0.0 ! ! D21 D(1,3,17,18) 71.9819 -DE/DX = 0.0 ! ! D22 D(1,3,17,19) -173.0726 -DE/DX = 0.0 ! ! D23 D(4,3,17,15) -178.3982 -DE/DX = 0.0 ! ! D24 D(4,3,17,18) -49.8981 -DE/DX = 0.0 ! ! D25 D(4,3,17,19) 65.0475 -DE/DX = 0.0 ! ! D26 D(12,3,17,15) 64.9086 -DE/DX = 0.0 ! ! D27 D(12,3,17,18) -166.5912 -DE/DX = 0.0 ! ! D28 D(12,3,17,19) -51.6457 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) -171.6947 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) 34.4662 -DE/DX = 0.0 ! ! D31 D(1,5,7,15) -65.2553 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.6217 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -159.4609 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 100.8177 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 87.9534 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -157.6159 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) -32.6628 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -66.8058 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 47.625 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 172.5781 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -169.3679 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -54.9371 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 70.0159 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -71.9693 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) 56.5281 -DE/DX = 0.0 ! ! D46 D(5,7,15,20) 173.0851 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 49.916 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.4134 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) -65.0296 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) 166.6094 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) -64.8931 -DE/DX = 0.0 ! ! D52 D(9,7,15,20) 51.6639 -DE/DX = 0.0 ! ! D53 D(7,9,11,23) 101.4343 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) -142.8487 -DE/DX = 0.0 ! ! D55 D(12,9,11,23) -24.1353 -DE/DX = 0.0 ! ! D56 D(7,9,12,3) 0.0521 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) 119.7566 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) -123.7076 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -119.6438 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0607 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 116.5965 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 123.8138 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -116.4817 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0541 -DE/DX = 0.0 ! ! D65 D(9,11,23,14) 26.0655 -DE/DX = 0.0 ! ! D66 D(9,11,23,21) -72.5839 -DE/DX = 0.0 ! ! D67 D(3,12,14,23) -101.5126 -DE/DX = 0.0 ! ! D68 D(9,12,14,23) 24.0538 -DE/DX = 0.0 ! ! D69 D(13,12,14,23) 142.7632 -DE/DX = 0.0 ! ! D70 D(12,14,23,11) -26.0295 -DE/DX = 0.0 ! ! D71 D(12,14,23,21) 72.6404 -DE/DX = 0.0 ! ! D72 D(7,15,17,3) -0.0024 -DE/DX = 0.0 ! ! D73 D(7,15,17,18) -101.1143 -DE/DX = 0.0 ! ! D74 D(7,15,17,19) 115.1326 -DE/DX = 0.0 ! ! D75 D(16,15,17,3) 101.2303 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.1184 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) -143.6347 -DE/DX = 0.0 ! ! D78 D(20,15,17,3) -115.1651 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) 143.723 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) -0.0301 -DE/DX = 0.0 ! ! D81 D(7,15,20,21) -109.454 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) 154.3987 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) 5.6747 -DE/DX = 0.0 ! ! D84 D(3,17,19,21) 109.4503 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) -5.6266 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) -154.4835 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) 9.038 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 128.3605 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -110.4605 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) -9.0564 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -128.3751 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 110.4374 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) 90.3129 -DE/DX = 0.0 ! ! D94 D(19,21,23,14) 27.65 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) -27.6476 -DE/DX = 0.0 ! ! D96 D(20,21,23,14) -90.3105 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) -148.6734 -DE/DX = 0.0 ! ! 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COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 30 minutes 40.4 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 23 22:56:24 2017.