Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10024926/Gau-26483.inp" -scrdir="/home/scan-user-1/run/10024926/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26484. 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-Jan-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3501584.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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 -0.56338 -0.89202 0. C -0.56342 -2.29285 -0.00071 H -0.3039 -0.17567 -0.7562 H -0.30273 -3.00885 -0.75671 C -2.29616 -1.59326 1.35543 H -2.15248 -1.59395 2.44354 H -3.3383 -1.59321 1.00909 O -1.63234 -2.75795 0.79658 O -1.63257 -0.42792 0.79783 C 2.08804 -0.88935 0.29343 C 2.08847 -2.2957 0.29355 C 1.15942 -2.94755 1.09712 C 0.7683 -2.36326 2.4305 C 0.76788 -0.82228 2.43041 C 1.15828 -0.23798 1.09676 H 2.68252 -0.34412 -0.43271 H 2.68315 -2.84063 -0.43268 H 0.99983 -4.02132 1.00403 H -0.22287 -2.7534 2.73767 H -0.22344 -0.43257 2.73762 H 0.99867 0.83585 1.00389 H 1.48683 -0.45035 3.19012 H 1.48735 -2.73468 3.19039 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H6 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H6 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0735 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4125 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1435 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0734 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4123 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.1452 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0982 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.4524 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.4523 calculate D2E/DX2 analytically ! ! R12 R(6,19) 2.2703 calculate D2E/DX2 analytically ! ! R13 R(6,20) 2.2708 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4063 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3906 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5075 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.8341 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.1981 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.7822 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 111.1992 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 87.8612 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 102.634 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 131.8666 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2116 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 107.7525 calculate D2E/DX2 analytically ! ! A10 A(4,2,8) 111.2081 calculate D2E/DX2 analytically ! ! A11 A(4,2,12) 87.8112 calculate D2E/DX2 analytically ! ! A12 A(8,2,12) 102.6173 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 115.9047 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 108.7317 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 108.7426 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 108.2052 calculate D2E/DX2 analytically ! ! A17 A(7,5,9) 108.2081 calculate D2E/DX2 analytically ! ! A18 A(8,5,9) 106.6718 calculate D2E/DX2 analytically ! ! A19 A(5,6,19) 103.8874 calculate D2E/DX2 analytically ! ! A20 A(5,6,20) 103.8436 calculate D2E/DX2 analytically ! ! A21 A(19,6,20) 61.4706 calculate D2E/DX2 analytically ! ! A22 A(2,8,5) 107.4012 calculate D2E/DX2 analytically ! ! A23 A(1,9,5) 107.4021 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9388 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1493 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1552 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9433 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1447 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.1555 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 95.611 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 97.2382 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 98.014 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.1855 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.694 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8072 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8075 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.9177 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.9223 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 110.5912 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.5593 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7653 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8038 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 110.5954 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.5615 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.907 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.9299 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.766 calculate D2E/DX2 analytically ! ! A48 A(1,15,10) 95.6532 calculate D2E/DX2 analytically ! ! A49 A(1,15,14) 97.2608 calculate D2E/DX2 analytically ! ! A50 A(1,15,21) 98.0152 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1748 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.684 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.8003 calculate D2E/DX2 analytically ! ! A54 A(6,19,13) 122.9757 calculate D2E/DX2 analytically ! ! A55 A(6,20,14) 122.954 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.1067 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -145.6559 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 103.5845 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,4) 145.7573 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) -0.0053 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,12) -110.7649 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) -103.4554 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 110.7819 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) 0.0224 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,5) 2.0948 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,5) 155.2924 calculate D2E/DX2 analytically ! ! D12 D(15,1,9,5) -112.076 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,10) 58.2435 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,14) -63.209 calculate D2E/DX2 analytically ! ! D15 D(2,1,15,21) -179.6298 calculate D2E/DX2 analytically ! ! D16 D(3,1,15,10) -75.3036 calculate D2E/DX2 analytically ! ! D17 D(3,1,15,14) 163.2439 calculate D2E/DX2 analytically ! ! D18 D(3,1,15,21) 46.8231 calculate D2E/DX2 analytically ! ! D19 D(9,1,15,10) 173.4443 calculate D2E/DX2 analytically ! ! D20 D(9,1,15,14) 51.9919 calculate D2E/DX2 analytically ! ! D21 D(9,1,15,21) -64.4289 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,5) -2.0863 calculate D2E/DX2 analytically ! ! D23 D(4,2,8,5) -155.3796 calculate D2E/DX2 analytically ! ! D24 D(12,2,8,5) 112.0482 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,11) -58.2829 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 63.1673 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,18) 179.5899 calculate D2E/DX2 analytically ! ! D28 D(4,2,12,11) 75.2714 calculate D2E/DX2 analytically ! ! D29 D(4,2,12,13) -163.2783 calculate D2E/DX2 analytically ! ! D30 D(4,2,12,18) -46.8558 calculate D2E/DX2 analytically ! ! D31 D(8,2,12,11) -173.4795 calculate D2E/DX2 analytically ! ! D32 D(8,2,12,13) -52.0292 calculate D2E/DX2 analytically ! ! D33 D(8,2,12,18) 64.3933 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,19) 148.2551 calculate D2E/DX2 analytically ! ! D35 D(7,5,6,20) -148.2182 calculate D2E/DX2 analytically ! ! D36 D(8,5,6,19) 26.1526 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,20) 89.6792 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,19) -89.63 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,20) -26.1033 calculate D2E/DX2 analytically ! ! D40 D(6,5,8,2) -113.8061 calculate D2E/DX2 analytically ! ! D41 D(7,5,8,2) 119.5285 calculate D2E/DX2 analytically ! ! D42 D(9,5,8,2) 3.3057 calculate D2E/DX2 analytically ! ! D43 D(6,5,9,1) 113.7957 calculate D2E/DX2 analytically ! ! D44 D(7,5,9,1) -119.5297 calculate D2E/DX2 analytically ! ! D45 D(8,5,9,1) -3.3089 calculate D2E/DX2 analytically ! ! D46 D(5,6,19,13) 69.2506 calculate D2E/DX2 analytically ! ! D47 D(20,6,19,13) -29.1526 calculate D2E/DX2 analytically ! ! D48 D(5,6,20,14) -69.3282 calculate D2E/DX2 analytically ! ! D49 D(19,6,20,14) 29.1479 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0141 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 170.139 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -170.1656 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) -0.0126 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,1) -66.4699 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 35.3284 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -169.2767 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,1) 103.5777 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -154.6241 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 0.7708 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) 66.4489 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -35.299 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 169.2301 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) -103.5996 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 154.6525 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -0.8185 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) -67.2066 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) 56.7229 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) 171.615 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 33.6234 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.5529 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -87.555 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -169.5356 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -45.6061 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 69.286 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0182 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.5623 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -120.2339 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.5393 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0048 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.2087 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 120.2615 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.1944 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0095 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,6) -98.6388 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,6) 26.5708 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,6) 145.1045 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,1) 67.2343 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -33.6571 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 169.5744 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,1) -56.6901 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5815 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 45.65 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,1) -171.5817 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 87.527 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -69.2415 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,6) -26.5654 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,6) 98.6348 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,6) -145.1044 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 -0.563380 -0.892019 0.000000 2 6 0 -0.563420 -2.292850 -0.000705 3 1 0 -0.303904 -0.175673 -0.756201 4 1 0 -0.302727 -3.008854 -0.756707 5 6 0 -2.296155 -1.593265 1.355425 6 1 0 -2.152484 -1.593947 2.443540 7 1 0 -3.338296 -1.593211 1.009093 8 8 0 -1.632337 -2.757947 0.796582 9 8 0 -1.632574 -0.427917 0.797827 10 6 0 2.088044 -0.889354 0.293431 11 6 0 2.088472 -2.295702 0.293549 12 6 0 1.159422 -2.947547 1.097116 13 6 0 0.768296 -2.363256 2.430497 14 6 0 0.767876 -0.822277 2.430414 15 6 0 1.158285 -0.237983 1.096760 16 1 0 2.682516 -0.344119 -0.432707 17 1 0 2.683155 -2.840632 -0.432676 18 1 0 0.999833 -4.021323 1.004031 19 1 0 -0.222866 -2.753397 2.737669 20 1 0 -0.223439 -0.432570 2.737617 21 1 0 0.998667 0.835853 1.003893 22 1 0 1.486832 -0.450348 3.190122 23 1 0 1.487352 -2.734678 3.190388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400831 0.000000 3 H 1.073461 2.262866 0.000000 4 H 2.263081 1.073388 2.833181 0.000000 5 C 2.308989 2.308869 3.230727 3.230905 0.000000 6 H 2.998140 2.997987 3.958168 3.957922 1.097559 7 H 3.034814 3.034654 3.785923 3.786393 1.098182 8 O 2.293229 1.412291 3.293024 2.059982 1.452393 9 O 1.412478 2.293190 2.060096 3.293373 1.452340 10 C 2.667613 3.014395 2.707856 3.363162 4.565580 11 C 3.014766 2.668169 3.364515 2.707297 4.565737 12 C 2.897741 2.145233 3.641345 2.361842 3.720459 13 C 3.137709 2.772935 4.011256 3.423763 3.337593 14 C 2.772006 3.137718 3.423642 4.010617 3.337411 15 C 2.143543 2.896753 2.361217 3.639728 3.719792 16 H 3.320131 3.810548 3.008609 4.014656 5.435526 17 H 3.811075 3.320680 4.016117 3.008120 5.435693 18 H 3.639266 2.537888 4.425740 2.412873 4.108830 19 H 3.327989 2.797637 4.342621 3.504611 2.748642 20 H 2.796641 3.327858 3.504174 4.342099 2.748421 21 H 2.536402 3.638422 2.412013 4.424377 4.108533 22 H 3.817764 4.216601 4.342309 5.032488 4.356990 23 H 4.216571 3.818894 5.033157 4.342708 4.357159 6 7 8 9 10 6 H 0.000000 7 H 1.861126 0.000000 8 O 2.082767 2.076552 0.000000 9 O 2.082859 2.076543 2.330030 0.000000 10 C 4.806402 5.518401 4.193571 3.782901 0.000000 11 C 4.806311 5.518633 3.783006 4.193936 1.406348 12 C 3.822802 4.698025 2.814283 3.772711 2.396749 13 C 3.020424 4.413327 2.930614 3.489316 2.912245 14 C 3.020621 4.413065 3.489591 2.929679 2.512775 15 C 3.822780 4.697187 3.771988 2.813242 1.390710 16 H 5.762993 6.315789 5.094671 4.487899 1.085336 17 H 5.762833 6.316061 4.487915 5.095179 2.165381 18 H 4.231010 4.971430 2.927025 4.459221 3.390927 19 H 2.270300 3.746987 2.398843 3.340377 3.845681 20 H 2.270791 3.746627 3.340657 2.397596 3.394945 21 H 4.231579 4.970878 4.458762 2.926262 2.160518 22 H 3.887136 5.417092 4.558866 3.931192 2.990819 23 H 3.886831 5.417368 3.932341 4.558446 3.486891 11 12 13 14 15 11 C 0.000000 12 C 1.390595 0.000000 13 C 2.512762 1.507409 0.000000 14 C 2.912241 2.539245 1.540979 0.000000 15 C 2.396790 2.709564 2.539238 1.507465 0.000000 16 H 2.165413 3.382013 3.992379 3.477347 2.161901 17 H 1.085357 2.161818 3.477403 3.992410 3.382039 18 H 2.160483 1.089554 2.199455 3.510309 3.787792 19 H 3.394921 2.154026 1.108588 2.192077 3.305672 20 H 3.845733 3.305852 2.192124 1.108580 2.153935 21 H 3.391003 3.787961 3.510352 2.199459 1.089599 22 H 3.486752 3.274733 2.180032 1.110128 2.129602 23 H 2.990940 2.129469 1.110149 2.180019 3.274912 16 17 18 19 20 16 H 0.000000 17 H 2.496513 0.000000 18 H 4.291558 2.508332 0.000000 19 H 4.929214 4.301588 2.471463 0.000000 20 H 4.301552 4.929281 4.169036 2.320827 0.000000 21 H 2.508286 4.291593 4.857176 4.169033 2.471485 22 H 3.816521 4.502145 4.215213 2.903759 1.769210 23 H 4.502222 3.816774 2.583271 1.769223 2.903706 21 22 23 21 H 0.000000 22 H 2.583063 0.000000 23 H 4.215242 2.284330 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628258 0.700729 -0.996003 2 6 0 -0.628298 -0.700102 -0.996708 3 1 0 -0.368782 1.417075 -1.752204 4 1 0 -0.367605 -1.416106 -1.752710 5 6 0 -2.361033 -0.000517 0.359422 6 1 0 -2.217362 -0.001199 1.447537 7 1 0 -3.403174 -0.000463 0.013090 8 8 0 -1.697215 -1.165199 -0.199421 9 8 0 -1.697452 1.164831 -0.198176 10 6 0 2.023166 0.703394 -0.702572 11 6 0 2.023594 -0.702954 -0.702454 12 6 0 1.094544 -1.354799 0.101113 13 6 0 0.703418 -0.770508 1.434494 14 6 0 0.702998 0.770471 1.434411 15 6 0 1.093407 1.354765 0.100757 16 1 0 2.617638 1.248629 -1.428710 17 1 0 2.618277 -1.247884 -1.428679 18 1 0 0.934955 -2.428575 0.008028 19 1 0 -0.287744 -1.160649 1.741666 20 1 0 -0.288317 1.160178 1.741614 21 1 0 0.933789 2.428601 0.007890 22 1 0 1.421954 1.142400 2.194119 23 1 0 1.422474 -1.141930 2.194385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999782 1.0978666 1.0232696 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.187235573860 1.324185627028 -1.882173127987 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 -1.187235573860 1.324185627028 -1.882173127987 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 -1.187235573860 1.324185627028 -1.882173127987 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.187235573860 1.324185627028 -1.882173127987 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.187310906435 -1.323001321435 -1.883505384911 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 C2 Shell 6 SP 3 bf 17 - 20 -1.187310906435 -1.323001321435 -1.883505384911 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 C2 Shell 7 SP 1 bf 21 - 24 -1.187310906435 -1.323001321435 -1.883505384911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.187310906435 -1.323001321435 -1.883505384911 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.696897126956 2.677883430922 -3.311185919401 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.696897126956 2.677883430922 -3.311185919401 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.694672400585 -2.676052743757 -3.312142120824 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 -0.694672400585 -2.676052743757 -3.312142120824 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -4.461705645383 -0.000977581998 0.679208915680 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 -4.461705645383 -0.000977581998 0.679208915680 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 -4.461705645383 -0.000977581998 0.679208915680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -4.461705645383 -0.000977581998 0.679208915680 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -4.190206802021 -0.002266348917 2.735448266764 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 -4.190206802021 -0.002266348917 2.735448266764 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.431066727245 -0.000875727587 0.024736284625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.431066727245 -0.000875727587 0.024736284625 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.207271210068 -2.201907472365 -0.376851305601 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 O8 Shell 22 SP 3 bf 55 - 58 -3.207271210068 -2.201907472365 -0.376851305601 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 O8 Shell 23 SP 1 bf 59 - 62 -3.207271210068 -2.201907472365 -0.376851305601 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.207271210068 -2.201907472365 -0.376851305601 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.207719501755 2.201211109000 -0.374498596565 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 O9 Shell 26 SP 3 bf 70 - 73 -3.207719501755 2.201211109000 -0.374498596565 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 O9 Shell 27 SP 1 bf 74 - 77 -3.207719501755 2.201211109000 -0.374498596565 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.207719501755 2.201211109000 -0.374498596565 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.823229647812 1.329222232608 -1.327668899088 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.823229647812 1.329222232608 -1.327668899088 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.823229647812 1.329222232608 -1.327668899088 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.823229647812 1.329222232608 -1.327668899088 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.824038708078 -1.328390334845 -1.327445911404 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 C11 Shell 34 SP 3 bf 100 - 103 3.824038708078 -1.328390334845 -1.327445911404 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 C11 Shell 35 SP 1 bf 104 - 107 3.824038708078 -1.328390334845 -1.327445911404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.824038708078 -1.328390334845 -1.327445911404 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.068388763664 -2.560199036031 0.191075648020 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 38 SP 3 bf 115 - 118 2.068388763664 -2.560199036031 0.191075648020 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 39 SP 1 bf 119 - 122 2.068388763664 -2.560199036031 0.191075648020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.068388763664 -2.560199036031 0.191075648020 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.329267633238 -1.456049135730 2.710800568813 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 C13 Shell 42 SP 3 bf 130 - 133 1.329267633238 -1.456049135730 2.710800568813 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 C13 Shell 43 SP 1 bf 134 - 137 1.329267633238 -1.456049135730 2.710800568813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.329267633238 -1.456049135730 2.710800568813 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.328473666132 1.455979150721 2.710643721544 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 C14 Shell 46 SP 3 bf 145 - 148 1.328473666132 1.455979150721 2.710643721544 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 C14 Shell 47 SP 1 bf 149 - 152 1.328473666132 1.455979150721 2.710643721544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.328473666132 1.455979150721 2.710643721544 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.066239648970 2.560134863287 0.190402905517 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 50 SP 3 bf 160 - 163 2.066239648970 2.560134863287 0.190402905517 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 51 SP 1 bf 164 - 167 2.066239648970 2.560134863287 0.190402905517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.066239648970 2.560134863287 0.190402905517 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 4.946618821657 2.359567169511 -2.699870853769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 4.946618821657 2.359567169511 -2.699870853769 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 4.947826813729 -2.358158687561 -2.699812272259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 4.947826813729 -2.358158687561 -2.699812272259 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.766809456434 -4.589341633315 0.015170490940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.766809456434 -4.589341633315 0.015170490940 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.543757028657 -2.193308960407 3.291271524504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.543757028657 -2.193308960407 3.291271524504 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.544840266639 2.192418471294 3.291173258745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.544840266639 2.192418471294 3.291173258745 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.764605146488 4.589390785697 0.014909708734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.764605146488 4.589390785697 0.014909708734 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.687103539632 2.158823233229 4.146283782507 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 2.687103539632 2.158823233229 4.146283782507 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.688086615448 -2.157934863811 4.146786449658 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 2.688086615448 -2.157934863811 4.146786449658 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 660.4990455270 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) = -500.481859723 A.U. after 15 cycles NFock= 15 Conv=0.50D-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= 1.57D-01 2.29D-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= 3.48D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.30D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.69D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.44D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 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 -19.17040 -10.29324 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18052 -10.18032 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99937 -0.83509 -0.76057 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58713 -0.52755 -0.51146 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43498 -0.40647 -0.39958 Alpha occ. eigenvalues -- -0.38840 -0.38588 -0.37216 -0.35581 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31367 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12096 0.12596 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16449 0.16840 0.17585 0.19159 0.19230 Alpha virt. eigenvalues -- 0.20307 0.22882 0.23535 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32790 0.35849 0.43745 Alpha virt. eigenvalues -- 0.47154 0.47586 0.49326 0.51330 0.52266 Alpha virt. eigenvalues -- 0.54237 0.54442 0.55283 0.56183 0.57466 Alpha virt. eigenvalues -- 0.60550 0.61898 0.63677 0.64621 0.67782 Alpha virt. eigenvalues -- 0.68826 0.70861 0.72266 0.74507 0.77139 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81617 0.83402 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85698 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89388 0.89604 0.91405 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01476 1.02672 Alpha virt. eigenvalues -- 1.03804 1.09771 1.09867 1.12961 1.18735 Alpha virt. eigenvalues -- 1.18872 1.22333 1.23682 1.28178 1.29242 Alpha virt. eigenvalues -- 1.37839 1.37974 1.42821 1.44456 1.45093 Alpha virt. eigenvalues -- 1.48256 1.50278 1.51879 1.53107 1.62213 Alpha virt. eigenvalues -- 1.64721 1.66551 1.71396 1.73666 1.77192 Alpha virt. eigenvalues -- 1.77560 1.79564 1.85593 1.86268 1.89940 Alpha virt. eigenvalues -- 1.91562 1.93146 1.96923 1.98783 1.99394 Alpha virt. eigenvalues -- 2.00548 2.02754 2.03240 2.05745 2.10416 Alpha virt. eigenvalues -- 2.12869 2.15880 2.16378 2.21812 2.24016 Alpha virt. eigenvalues -- 2.25827 2.27024 2.30431 2.31431 2.32079 Alpha virt. eigenvalues -- 2.38536 2.40977 2.41149 2.44510 2.45772 Alpha virt. eigenvalues -- 2.48411 2.52540 2.54770 2.59561 2.62918 Alpha virt. eigenvalues -- 2.67329 2.69130 2.69859 2.70416 2.73701 Alpha virt. eigenvalues -- 2.75652 2.83402 2.84924 2.85997 2.94537 Alpha virt. eigenvalues -- 3.11852 3.14230 4.01456 4.14534 4.14962 Alpha virt. eigenvalues -- 4.25171 4.27634 4.37386 4.41240 4.46806 Alpha virt. eigenvalues -- 4.51210 4.67785 4.94111 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17040 -10.29324 -10.24124 -10.24071 1 1 C 1S 0.00000 0.00001 -0.00014 0.70794 -0.69655 2 2S 0.00006 0.00026 -0.00042 0.03500 -0.03563 3 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00027 4 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 5 2PZ -0.00003 0.00019 0.00001 0.00059 -0.00071 6 3S 0.00026 -0.00215 0.00097 -0.00814 0.02195 7 3PX -0.00042 0.00096 -0.00065 -0.00011 -0.00052 8 3PY 0.00003 -0.00071 -0.00051 -0.00061 -0.00573 9 3PZ 0.00040 -0.00081 0.00075 -0.00116 0.00433 10 4XX -0.00004 0.00014 0.00006 -0.00641 0.00601 11 4YY -0.00010 0.00009 -0.00004 -0.00643 0.00566 12 4ZZ -0.00003 0.00007 -0.00005 -0.00636 0.00590 13 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 14 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 15 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 16 2 C 1S 0.00001 0.00000 -0.00014 0.69617 0.70832 17 2S 0.00025 0.00009 -0.00042 0.03440 0.03621 18 2PX -0.00025 0.00003 -0.00001 -0.00033 -0.00027 19 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 20 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 21 3S -0.00216 0.00006 0.00098 -0.00776 -0.02208 22 3PX 0.00100 -0.00033 -0.00065 -0.00012 0.00052 23 3PY 0.00071 0.00004 0.00051 0.00071 -0.00571 24 3PZ -0.00085 0.00032 0.00076 -0.00109 -0.00435 25 4XX 0.00014 -0.00002 0.00006 -0.00631 -0.00612 26 4YY 0.00010 -0.00009 -0.00004 -0.00633 -0.00577 27 4ZZ 0.00007 -0.00002 -0.00005 -0.00626 -0.00601 28 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 29 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 30 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00002 31 3 H 1S 0.00005 0.00012 0.00006 -0.00022 0.00016 32 2S 0.00009 0.00008 0.00033 0.00146 -0.00016 33 4 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 34 2S 0.00007 0.00009 0.00033 0.00145 0.00019 35 5 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 36 2S 0.00018 0.00020 0.04855 -0.00060 -0.00001 37 2PX 0.00011 0.00013 0.00076 0.00005 0.00000 38 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 39 2PZ -0.00012 -0.00013 -0.00052 -0.00005 0.00000 40 3S -0.00187 -0.00205 -0.01409 0.00255 0.00002 41 3PX -0.00034 -0.00037 -0.00091 0.00117 0.00001 42 3PY 0.00077 -0.00070 0.00000 0.00000 0.00010 43 3PZ 0.00031 0.00034 0.00027 -0.00089 -0.00001 44 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 45 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 46 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 47 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 48 4XZ -0.00008 -0.00009 0.00003 -0.00022 0.00000 49 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 50 6 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 51 2S 0.00015 0.00017 0.00274 0.00000 0.00000 52 7 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 53 2S 0.00008 0.00008 0.00246 0.00002 0.00000 54 8 O 1S 0.99163 0.04629 -0.00008 -0.00005 -0.00016 55 2S 0.02568 0.00127 -0.00007 -0.00002 -0.00050 56 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00004 57 2PY 0.00086 0.00003 0.00000 0.00003 -0.00003 58 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 59 3S 0.01305 0.00043 0.00167 0.00066 0.00466 60 3PX 0.00040 -0.00008 -0.00058 0.00049 0.00093 61 3PY 0.00036 0.00010 -0.00011 -0.00053 0.00056 62 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00017 63 4XX -0.00820 -0.00036 -0.00017 -0.00020 -0.00038 64 4YY -0.00828 -0.00041 -0.00050 -0.00006 -0.00044 65 4ZZ -0.00820 -0.00035 -0.00007 -0.00015 -0.00042 66 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 67 4XZ 0.00004 0.00002 0.00018 0.00029 0.00034 68 4YZ -0.00001 0.00000 -0.00017 0.00007 0.00012 69 9 O 1S -0.04627 0.99163 -0.00008 -0.00005 0.00016 70 2S -0.00113 0.02569 -0.00007 -0.00003 0.00050 71 2PX -0.00001 0.00020 0.00008 -0.00008 0.00004 72 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00003 73 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 74 3S -0.00078 0.01304 0.00167 0.00074 -0.00466 75 3PX -0.00012 0.00039 -0.00058 0.00051 -0.00092 76 3PY -0.00007 -0.00037 0.00011 0.00052 0.00057 77 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 78 4XX 0.00041 -0.00820 -0.00017 -0.00020 0.00037 79 4YY 0.00036 -0.00829 -0.00050 -0.00007 0.00044 80 4ZZ 0.00042 -0.00820 -0.00007 -0.00015 0.00042 81 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00013 82 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 83 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 85 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 86 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 87 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 88 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 89 3S 0.00051 -0.00134 0.00029 0.00046 0.00134 90 3PX -0.00026 0.00054 -0.00030 -0.00004 -0.00070 91 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 92 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 93 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 94 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 95 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 96 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 97 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 98 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 99 11 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 100 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 101 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 102 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 103 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 104 3S -0.00138 0.00039 0.00029 0.00047 -0.00133 105 3PX 0.00056 -0.00021 -0.00030 -0.00005 0.00070 106 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 107 3PZ -0.00034 0.00017 0.00022 -0.00007 -0.00075 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 109 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 110 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 111 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 112 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 113 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 114 12 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 115 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 116 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 117 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 118 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 119 3S 0.00133 -0.00044 -0.00118 0.00183 0.00516 120 3PX 0.00024 0.00011 0.00025 -0.00101 -0.00111 121 3PY 0.00061 -0.00022 -0.00082 0.00043 0.00184 122 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 123 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 124 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 125 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 126 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 127 4XZ 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0.00013 -0.00014 147 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 148 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 149 3S 0.00073 -0.00018 0.00078 -0.00016 -0.00023 150 3PX -0.00011 -0.00005 -0.00010 -0.00063 0.00158 151 3PY -0.00019 0.00034 -0.00001 -0.00021 0.00097 152 3PZ -0.00035 0.00049 -0.00057 -0.00027 0.00039 153 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 154 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 155 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 156 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 157 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 158 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 159 15 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 160 2S 0.00004 -0.00015 0.00018 -0.00047 0.00108 161 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 162 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 163 2PZ 0.00001 0.00002 0.00002 -0.00005 0.00017 164 3S -0.00057 0.00129 -0.00118 0.00192 -0.00513 165 3PX 0.00008 0.00024 0.00025 -0.00103 0.00110 166 3PY 0.00027 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0.60326 165 3PX 0.30451 166 3PY 0.25727 167 3PZ 0.25870 168 4XX -0.01399 169 4YY 0.01100 170 4ZZ -0.00501 171 4XY 0.00445 172 4XZ 0.00748 173 4YZ 0.00652 174 16 H 1S 0.53332 175 2S 0.35120 176 17 H 1S 0.53332 177 2S 0.35119 178 18 H 1S 0.53365 179 2S 0.33920 180 19 H 1S 0.52757 181 2S 0.32792 182 20 H 1S 0.52756 183 2S 0.32788 184 21 H 1S 0.53364 185 2S 0.33919 186 22 H 1S 0.52593 187 2S 0.33047 188 23 H 1S 0.52593 189 2S 0.33047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956588 0.452957 0.382454 -0.039913 -0.052136 0.005198 2 C 0.452957 4.956313 -0.039906 0.382438 -0.052118 0.005201 3 H 0.382454 -0.039906 0.551340 -0.001044 0.005571 -0.000368 4 H -0.039913 0.382438 -0.001044 0.551194 0.005575 -0.000368 5 C -0.052136 -0.052118 0.005571 0.005575 4.680542 0.357208 6 H 0.005198 0.005201 -0.000368 -0.000368 0.357208 0.641594 7 H 0.003055 0.003053 0.000111 0.000110 0.364841 -0.062044 8 O -0.032259 0.209223 0.002414 -0.037953 0.246430 -0.047764 9 O 0.209121 -0.032235 -0.037961 0.002416 0.246467 -0.047764 10 C -0.034548 -0.033044 -0.006350 0.002525 -0.000148 -0.000070 11 C -0.032973 -0.034355 0.002514 -0.006338 -0.000147 -0.000070 12 C -0.011938 0.159071 0.001797 -0.031277 0.000314 0.000909 13 C -0.018613 -0.009612 0.000291 0.001364 -0.000426 0.000551 14 C -0.009699 -0.018658 0.001373 0.000292 -0.000421 0.000553 15 C 0.159280 -0.011969 -0.031382 0.001796 0.000314 0.000911 16 H 0.001184 -0.000002 0.000553 0.000003 0.000000 0.000000 17 H -0.000001 0.001183 0.000003 0.000552 0.000000 0.000000 18 H 0.001866 -0.014270 -0.000049 -0.001366 -0.000094 0.000011 19 H 0.001400 -0.012433 -0.000069 0.000684 -0.000778 -0.001630 20 H -0.012437 0.001402 0.000687 -0.000069 -0.000782 -0.001630 21 H -0.014317 0.001875 -0.001378 -0.000049 -0.000094 0.000011 22 H 0.002677 0.000377 -0.000098 0.000006 -0.000022 0.000047 23 H 0.000377 0.002671 0.000006 -0.000098 -0.000022 0.000047 7 8 9 10 11 12 1 C 0.003055 -0.032259 0.209121 -0.034548 -0.032973 -0.011938 2 C 0.003053 0.209223 -0.032235 -0.033044 -0.034355 0.159071 3 H 0.000111 0.002414 -0.037961 -0.006350 0.002514 0.001797 4 H 0.000110 -0.037953 0.002416 0.002525 -0.006338 -0.031277 5 C 0.364841 0.246430 0.246467 -0.000148 -0.000147 0.000314 6 H -0.062044 -0.047764 -0.047764 -0.000070 -0.000070 0.000909 7 H 0.610316 -0.037510 -0.037512 0.000013 0.000013 -0.000132 8 O -0.037510 8.238430 -0.040238 0.000995 0.001068 -0.021082 9 O -0.037512 -0.040238 8.238594 0.001077 0.000992 -0.000632 10 C 0.000013 0.000995 0.001077 4.927047 0.551165 -0.044546 11 C 0.000013 0.001068 0.000992 0.551165 4.926491 0.511458 12 C -0.000132 -0.021082 -0.000632 -0.044546 0.511458 5.029641 13 C 0.000098 -0.007134 0.001087 -0.030723 -0.021576 0.375324 14 C 0.000098 0.001090 -0.007170 -0.021547 -0.030721 -0.035376 15 C -0.000132 -0.000631 -0.021096 0.511220 -0.044468 -0.023849 16 H 0.000000 0.000002 -0.000032 0.368712 -0.050661 0.006253 17 H 0.000000 -0.000032 0.000002 -0.050682 0.368700 -0.053710 18 H 0.000001 0.001403 -0.000023 0.007153 -0.041435 0.363147 19 H 0.000316 0.016324 -0.000047 0.000943 0.003918 -0.033981 20 H 0.000316 -0.000048 0.016350 0.003921 0.000941 0.001755 21 H 0.000001 -0.000023 0.001402 -0.041422 0.007153 0.000207 22 H -0.000002 -0.000035 0.000098 -0.006118 0.002116 0.002045 23 H -0.000002 0.000096 -0.000035 0.002114 -0.006121 -0.038365 13 14 15 16 17 18 1 C -0.018613 -0.009699 0.159280 0.001184 -0.000001 0.001866 2 C -0.009612 -0.018658 -0.011969 -0.000002 0.001183 -0.014270 3 H 0.000291 0.001373 -0.031382 0.000553 0.000003 -0.000049 4 H 0.001364 0.000292 0.001796 0.000003 0.000552 -0.001366 5 C -0.000426 -0.000421 0.000314 0.000000 0.000000 -0.000094 6 H 0.000551 0.000553 0.000911 0.000000 0.000000 0.000011 7 H 0.000098 0.000098 -0.000132 0.000000 0.000000 0.000001 8 O -0.007134 0.001090 -0.000631 0.000002 -0.000032 0.001403 9 O 0.001087 -0.007170 -0.021096 -0.000032 0.000002 -0.000023 10 C -0.030723 -0.021547 0.511220 0.368712 -0.050682 0.007153 11 C -0.021576 -0.030721 -0.044468 -0.050661 0.368700 -0.041435 12 C 0.375324 -0.035376 -0.023849 0.006253 -0.053710 0.363147 13 C 5.061449 0.339150 -0.035371 -0.000187 0.005456 -0.050002 14 C 0.339150 5.061613 0.375262 0.005455 -0.000188 0.005445 15 C -0.035371 0.375262 5.029818 -0.053711 0.006254 0.000205 16 H -0.000187 0.005455 -0.053711 0.622222 -0.007451 -0.000136 17 H 0.005456 -0.000188 0.006254 -0.007451 0.622243 -0.007465 18 H -0.050002 0.005445 0.000205 -0.000136 -0.007465 0.610270 19 H 0.352018 -0.030484 0.001751 0.000016 -0.000192 -0.000707 20 H -0.030479 0.352025 -0.034006 -0.000192 0.000016 -0.000175 21 H 0.005445 -0.049993 0.363135 -0.007465 -0.000136 -0.000004 22 H -0.032920 0.372515 -0.038330 -0.000043 0.000006 -0.000125 23 H 0.372544 -0.032935 0.002051 0.000006 -0.000043 -0.000806 19 20 21 22 23 1 C 0.001400 -0.012437 -0.014317 0.002677 0.000377 2 C -0.012433 0.001402 0.001875 0.000377 0.002671 3 H -0.000069 0.000687 -0.001378 -0.000098 0.000006 4 H 0.000684 -0.000069 -0.000049 0.000006 -0.000098 5 C -0.000778 -0.000782 -0.000094 -0.000022 -0.000022 6 H -0.001630 -0.001630 0.000011 0.000047 0.000047 7 H 0.000316 0.000316 0.000001 -0.000002 -0.000002 8 O 0.016324 -0.000048 -0.000023 -0.000035 0.000096 9 O -0.000047 0.016350 0.001402 0.000098 -0.000035 10 C 0.000943 0.003921 -0.041422 -0.006118 0.002114 11 C 0.003918 0.000941 0.007153 0.002116 -0.006121 12 C -0.033981 0.001755 0.000207 0.002045 -0.038365 13 C 0.352018 -0.030479 0.005445 -0.032920 0.372544 14 C -0.030484 0.352025 -0.049993 0.372515 -0.032935 15 C 0.001751 -0.034006 0.363135 -0.038330 0.002051 16 H 0.000016 -0.000192 -0.007465 -0.000043 0.000006 17 H -0.000192 0.000016 -0.000136 0.000006 -0.000043 18 H -0.000707 -0.000175 -0.000004 -0.000125 -0.000806 19 H 0.608746 -0.014023 -0.000175 0.004663 -0.040779 20 H -0.014023 0.608659 -0.000701 -0.040761 0.004663 21 H -0.000175 -0.000701 0.610295 -0.000812 -0.000125 22 H 0.004663 -0.040761 -0.000812 0.604304 -0.013183 23 H -0.040779 0.004663 -0.000125 -0.013183 0.604331 Mulliken charges: 1 1 C 0.082677 2 C 0.082838 3 H 0.169489 4 H 0.169518 5 C 0.199927 6 H 0.149466 7 H 0.154994 8 O -0.492768 9 O -0.492861 10 C -0.107685 11 C -0.107665 12 C -0.157032 13 C -0.277734 14 C -0.277681 15 C -0.157052 16 H 0.115474 17 H 0.115485 18 H 0.127155 19 H 0.144518 20 H 0.144567 21 H 0.127169 22 H 0.143594 23 H 0.143607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252166 2 C 0.252356 5 C 0.504387 8 O -0.492768 9 O -0.492861 10 C 0.007789 11 C 0.007820 12 C -0.029877 13 C 0.010391 14 C 0.010480 15 C -0.029883 APT charges: 1 1 C -0.365342 2 C -0.365082 3 H 0.518070 4 H 0.517954 5 C -0.539709 6 H 0.319686 7 H 0.630708 8 O -0.345412 9 O -0.345621 10 C -0.484444 11 C -0.484132 12 C -0.592792 13 C -0.861380 14 C -0.861190 15 C -0.593011 16 H 0.584534 17 H 0.584546 18 H 0.460120 19 H 0.335020 20 H 0.335022 21 H 0.460179 22 H 0.546133 23 H 0.546142 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152728 2 C 0.152872 5 C 0.410686 8 O -0.345412 9 O -0.345621 10 C 0.100090 11 C 0.100414 12 C -0.132672 13 C 0.019782 14 C 0.019966 15 C -0.132833 Electronic spatial extent (au): = 1390.7894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3097 Y= -0.0004 Z= -0.2094 Tot= 0.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8610 YY= -66.1590 ZZ= -61.7268 XY= 0.0006 XZ= -2.6013 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2788 YY= -1.5767 ZZ= 2.8555 XY= 0.0006 XZ= -2.6013 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8722 YYY= 0.0043 ZZZ= -2.9536 XYY= 5.2658 XXY= -0.0112 XXZ= 1.5003 XZZ= -3.9417 YZZ= -0.0027 YYZ= -5.0922 XYZ= 0.0083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5088 YYYY= -454.7129 ZZZZ= -407.1815 XXXY= 0.0129 XXXZ= -19.5287 YYYX= -0.0056 YYYZ= -0.0024 ZZZX= 0.3744 ZZZY= 0.0113 XXYY= -253.5359 XXZZ= -216.4234 YYZZ= -137.9521 XXYZ= -0.0070 YYXZ= -3.5036 ZZXY= -0.0007 N-N= 6.604990455270D+02 E-N=-2.486052126768D+03 KE= 4.958096326226D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170441 29.026891 2 O -19.170402 29.026908 3 O -10.293243 15.889667 4 O -10.241239 15.882510 5 O -10.240712 15.893946 6 O -10.188210 15.890133 7 O -10.188166 15.886354 8 O -10.180519 15.882668 9 O -10.180322 15.889279 10 O -10.166795 15.876201 11 O -10.166282 15.886095 12 O -1.088067 2.283536 13 O -0.999373 2.767625 14 O -0.835092 1.394707 15 O -0.760565 1.677494 16 O -0.734135 1.497526 17 O -0.732318 1.513699 18 O -0.641312 1.900778 19 O -0.612380 1.610763 20 O -0.599425 1.542458 21 O -0.587125 1.401515 22 O -0.527549 1.247022 23 O -0.511459 1.103785 24 O -0.493557 1.049682 25 O -0.470961 1.359525 26 O -0.443151 1.028139 27 O -0.442917 1.608033 28 O -0.434980 1.690358 29 O -0.406473 1.392602 30 O -0.399580 1.219004 31 O -0.388396 1.811918 32 O -0.385879 1.223059 33 O -0.372163 1.423069 34 O -0.355813 1.385154 35 O -0.347147 2.473619 36 O -0.324459 1.482034 37 O -0.317523 1.405755 38 O -0.313671 1.774331 39 O -0.279429 1.502727 40 O -0.202601 1.352219 41 O -0.183879 1.752030 42 V 0.000741 1.510788 43 V 0.017754 1.637642 44 V 0.080531 0.954824 45 V 0.107049 1.041500 46 V 0.113912 1.991017 47 V 0.120964 0.961532 48 V 0.125961 1.514034 49 V 0.132783 1.334630 50 V 0.144514 1.274222 51 V 0.146383 1.253887 52 V 0.164489 1.925123 53 V 0.168396 1.646717 54 V 0.175846 1.299337 55 V 0.191588 1.262895 56 V 0.192295 1.997619 57 V 0.203073 1.233005 58 V 0.228820 1.228414 59 V 0.235351 1.167212 60 V 0.242931 1.427337 61 V 0.252970 1.464841 62 V 0.309592 1.689225 63 V 0.313840 1.507970 64 V 0.327898 1.919503 65 V 0.358495 2.544959 66 V 0.437446 1.981443 67 V 0.471537 1.808897 68 V 0.475863 1.813479 69 V 0.493264 1.677370 70 V 0.513303 2.067233 71 V 0.522662 1.955188 72 V 0.542370 2.475890 73 V 0.544421 1.920183 74 V 0.552833 1.951885 75 V 0.561834 2.277263 76 V 0.574656 2.142549 77 V 0.605503 2.269439 78 V 0.618981 1.980550 79 V 0.636769 1.989880 80 V 0.646213 2.490677 81 V 0.677815 2.473532 82 V 0.688259 2.500636 83 V 0.708614 2.479245 84 V 0.722659 2.481155 85 V 0.745065 2.569331 86 V 0.771388 2.527120 87 V 0.778573 2.228490 88 V 0.801047 2.668667 89 V 0.807646 2.458654 90 V 0.816172 2.574766 91 V 0.834025 2.514555 92 V 0.850860 2.703729 93 V 0.851687 2.261197 94 V 0.856983 2.778565 95 V 0.881750 2.806519 96 V 0.882724 2.627038 97 V 0.888649 2.727174 98 V 0.893881 2.460900 99 V 0.896035 2.577743 100 V 0.914046 2.683212 101 V 0.924709 2.584176 102 V 0.941916 2.582491 103 V 0.952606 2.695379 104 V 1.007906 2.239676 105 V 1.014759 2.432142 106 V 1.026717 2.835638 107 V 1.038039 2.336697 108 V 1.097710 3.176318 109 V 1.098667 2.941826 110 V 1.129614 2.461002 111 V 1.187346 2.701294 112 V 1.188717 3.036895 113 V 1.223329 2.411687 114 V 1.236817 2.496920 115 V 1.281781 2.619838 116 V 1.292418 2.575934 117 V 1.378389 2.658564 118 V 1.379741 2.833223 119 V 1.428213 2.612131 120 V 1.444556 2.590295 121 V 1.450935 2.633017 122 V 1.482560 2.611940 123 V 1.502783 2.854167 124 V 1.518785 2.815253 125 V 1.531067 2.760397 126 V 1.622128 2.793407 127 V 1.647215 2.765110 128 V 1.665512 2.877782 129 V 1.713964 2.911385 130 V 1.736660 2.905669 131 V 1.771920 2.929356 132 V 1.775600 3.074794 133 V 1.795637 3.099261 134 V 1.855935 3.224069 135 V 1.862678 3.107517 136 V 1.899401 3.317268 137 V 1.915622 3.229738 138 V 1.931459 3.860454 139 V 1.969226 3.391540 140 V 1.987832 3.402605 141 V 1.993942 3.617185 142 V 2.005478 3.415427 143 V 2.027544 3.666179 144 V 2.032400 3.533222 145 V 2.057454 3.452268 146 V 2.104162 3.470886 147 V 2.128694 3.541203 148 V 2.158800 3.709553 149 V 2.163776 3.695575 150 V 2.218116 3.479349 151 V 2.240157 3.498136 152 V 2.258270 3.596341 153 V 2.270238 3.523112 154 V 2.304309 3.965255 155 V 2.314310 3.629788 156 V 2.320787 3.612475 157 V 2.385361 3.744483 158 V 2.409770 3.825854 159 V 2.411490 3.714472 160 V 2.445099 3.898419 161 V 2.457723 3.856484 162 V 2.484113 3.900807 163 V 2.525397 3.951318 164 V 2.547696 4.030373 165 V 2.595614 4.300108 166 V 2.629181 4.422852 167 V 2.673289 4.227631 168 V 2.691301 4.250899 169 V 2.698588 4.367771 170 V 2.704156 4.335532 171 V 2.737006 4.261354 172 V 2.756518 4.301613 173 V 2.834015 4.415785 174 V 2.849239 4.641570 175 V 2.859969 4.635462 176 V 2.945370 4.770587 177 V 3.118522 4.888175 178 V 3.142298 4.867181 179 V 4.014556 10.856223 180 V 4.145339 10.684529 181 V 4.149616 10.153432 182 V 4.251713 10.325377 183 V 4.276345 10.303078 184 V 4.373861 10.564966 185 V 4.412404 10.414790 186 V 4.468059 10.422527 187 V 4.512098 10.458777 188 V 4.677850 10.784000 189 V 4.941105 11.865545 Total kinetic energy from orbitals= 4.958096326226D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.519 0.021 175.138 -1.186 -0.020 128.427 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 -0.001329828 0.021267439 0.022372863 2 6 -0.001339223 -0.021272450 0.022407861 3 1 -0.003593381 -0.005369452 -0.009551707 4 1 -0.003580315 0.005362589 -0.009582307 5 6 0.021052905 0.000004993 -0.021564377 6 1 -0.007468232 0.000010653 -0.001833427 7 1 -0.000669606 -0.000005005 0.008318433 8 8 -0.007563339 0.017441645 -0.001512280 9 8 -0.007534029 -0.017454358 -0.001548676 10 6 0.018780029 -0.018683276 0.000423113 11 6 0.018756713 0.018726040 0.000384966 12 6 -0.019847282 0.001081149 -0.007021104 13 6 -0.000868902 -0.008973175 0.012545844 14 6 -0.000876662 0.008985921 0.012537897 15 6 -0.019812627 -0.001084972 -0.007027398 16 1 -0.000346747 0.000822260 -0.002245244 17 1 -0.000350028 -0.000822797 -0.002235144 18 1 0.004480614 -0.000274003 0.000207676 19 1 0.008475724 0.000234000 -0.003104129 20 1 0.008476616 -0.000244729 -0.003091608 21 1 0.004477951 0.000248282 0.000210224 22 1 -0.004653041 -0.001708486 -0.004550600 23 1 -0.004667310 0.001707733 -0.004540875 ------------------------------------------------------------------- Cartesian Forces: Max 0.022407861 RMS 0.010084403 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015358362 RMS 0.003646813 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 0.00053 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03320 0.03728 Eigenvalues --- 0.04194 0.04291 0.04730 0.05017 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08244 0.08437 0.08848 0.09478 0.11214 Eigenvalues --- 0.11794 0.12189 0.12732 0.15493 0.16233 Eigenvalues --- 0.16924 0.18885 0.23094 0.23917 0.25540 Eigenvalues --- 0.26084 0.27580 0.28273 0.29850 0.30384 Eigenvalues --- 0.31017 0.32084 0.33255 0.33975 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38927 Eigenvalues --- 0.40718 0.40998 0.43348 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.55234 -0.55183 0.18649 -0.18636 -0.13890 D23 R1 D3 D7 D58 1 0.13868 0.13837 0.11766 -0.11760 0.11480 RFO step: Lambda0=4.445551415D-03 Lambda=-1.42323873D-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)= 0.03190401 RMS(Int)= 0.00050418 Iteration 2 RMS(Cart)= 0.00052641 RMS(Int)= 0.00021451 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64719 0.00409 0.00000 -0.01752 -0.01697 2.63021 R2 2.02855 0.00228 0.00000 0.00375 0.00375 2.03229 R3 2.66920 -0.00858 0.00000 -0.02617 -0.02637 2.64283 R4 4.05071 0.00079 0.00000 0.17544 0.17561 4.22632 R5 2.02841 0.00230 0.00000 0.00381 0.00381 2.03222 R6 2.66884 -0.00855 0.00000 -0.02603 -0.02623 2.64261 R7 4.05390 0.00077 0.00000 0.17479 0.17495 4.22886 R8 2.07409 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R9 2.07526 -0.00199 0.00000 0.00038 0.00038 2.07564 R10 2.74462 -0.01321 0.00000 -0.03746 -0.03751 2.70711 R11 2.74452 -0.01321 0.00000 -0.03743 -0.03748 2.70704 R12 4.29025 0.00203 0.00000 0.05765 0.05771 4.34796 R13 4.29117 0.00203 0.00000 0.05763 0.05770 4.34887 R14 2.65761 -0.01366 0.00000 -0.00168 -0.00220 2.65541 R15 2.62806 0.01534 0.00000 -0.00361 -0.00386 2.62420 R16 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R17 2.62784 0.01536 0.00000 -0.00352 -0.00376 2.62408 R18 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R19 2.84859 0.00305 0.00000 0.00835 0.00848 2.85707 R20 2.05896 -0.00040 0.00000 -0.00083 -0.00083 2.05813 R21 2.91203 0.00339 0.00000 0.02075 0.02068 2.93271 R22 2.09493 -0.00748 0.00000 -0.01615 -0.01600 2.07893 R23 2.09788 -0.00670 0.00000 -0.01458 -0.01458 2.08330 R24 2.84870 0.00304 0.00000 0.00830 0.00843 2.85713 R25 2.09491 -0.00748 0.00000 -0.01615 -0.01600 2.07891 R26 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R27 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 A1 2.30094 -0.00510 0.00000 -0.03750 -0.03729 2.26365 A2 1.90587 -0.00243 0.00000 -0.00153 -0.00169 1.90418 A3 1.88115 -0.00063 0.00000 -0.00871 -0.00866 1.87249 A4 1.94079 0.00390 0.00000 0.03387 0.03378 1.97457 A5 1.53347 0.00303 0.00000 0.00482 0.00415 1.53761 A6 1.79130 0.00539 0.00000 0.01995 0.01979 1.81110 A7 2.30151 -0.00511 0.00000 -0.03768 -0.03747 2.26403 A8 1.90610 -0.00242 0.00000 -0.00156 -0.00171 1.90439 A9 1.88064 -0.00063 0.00000 -0.00865 -0.00859 1.87204 A10 1.94095 0.00392 0.00000 0.03392 0.03382 1.97477 A11 1.53259 0.00303 0.00000 0.00500 0.00434 1.53693 A12 1.79101 0.00538 0.00000 0.01999 0.01984 1.81085 A13 2.02292 -0.00537 0.00000 -0.05675 -0.05655 1.96637 A14 1.89773 -0.00030 0.00000 0.00787 0.00763 1.90536 A15 1.89792 -0.00031 0.00000 0.00781 0.00757 1.90549 A16 1.88854 0.00114 0.00000 0.01767 0.01731 1.90584 A17 1.88859 0.00115 0.00000 0.01765 0.01729 1.90588 A18 1.86177 0.00452 0.00000 0.01074 0.01080 1.87257 A19 1.81318 -0.00011 0.00000 -0.00116 -0.00117 1.81200 A20 1.81241 -0.00011 0.00000 -0.00102 -0.00104 1.81137 A21 1.07286 -0.00008 0.00000 -0.00575 -0.00594 1.06693 A22 1.87450 0.00011 0.00000 -0.00455 -0.00454 1.86996 A23 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 A24 2.05842 -0.00023 0.00000 0.00590 0.00566 2.06408 A25 2.09700 -0.00005 0.00000 -0.00223 -0.00238 2.09462 A26 2.11456 -0.00008 0.00000 -0.00847 -0.00856 2.10600 A27 2.05850 -0.00021 0.00000 0.00589 0.00566 2.06416 A28 2.09692 -0.00005 0.00000 -0.00219 -0.00234 2.09458 A29 2.11456 -0.00009 0.00000 -0.00850 -0.00859 2.10598 A30 1.66873 0.00668 0.00000 0.03129 0.03106 1.69979 A31 1.69713 -0.00309 0.00000 -0.03396 -0.03402 1.66310 A32 1.71067 0.00004 0.00000 0.00509 0.00559 1.71626 A33 2.09763 -0.00052 0.00000 0.00064 0.00114 2.09877 A34 2.10651 -0.00134 0.00000 -0.01240 -0.01282 2.09369 A35 2.00376 0.00024 0.00000 0.01004 0.00999 2.01375 A36 1.96886 -0.00116 0.00000 -0.00093 -0.00130 1.96757 A37 1.91843 -0.00015 0.00000 0.00332 0.00371 1.92213 A38 1.88360 0.00038 0.00000 -0.00502 -0.00506 1.87854 A39 1.93018 0.00093 0.00000 0.00725 0.00706 1.93724 A40 1.91217 0.00039 0.00000 -0.00329 -0.00301 1.90916 A41 1.84595 -0.00036 0.00000 -0.00173 -0.00186 1.84410 A42 1.96880 -0.00115 0.00000 -0.00092 -0.00128 1.96752 A43 1.93025 0.00092 0.00000 0.00719 0.00701 1.93726 A44 1.91221 0.00040 0.00000 -0.00328 -0.00300 1.90921 A45 1.91824 -0.00015 0.00000 0.00340 0.00379 1.92203 A46 1.88373 0.00037 0.00000 -0.00510 -0.00514 1.87859 A47 1.84597 -0.00035 0.00000 -0.00170 -0.00183 1.84414 A48 1.66946 0.00669 0.00000 0.03117 0.03094 1.70041 A49 1.69752 -0.00310 0.00000 -0.03408 -0.03414 1.66338 A50 1.71069 0.00005 0.00000 0.00503 0.00553 1.71622 A51 2.09745 -0.00051 0.00000 0.00070 0.00120 2.09865 A52 2.10633 -0.00135 0.00000 -0.01236 -0.01278 2.09355 A53 2.00364 0.00024 0.00000 0.01006 0.01001 2.01365 A54 2.14633 -0.00067 0.00000 0.00479 0.00492 2.15125 A55 2.14595 -0.00066 0.00000 0.00482 0.00496 2.15091 D1 0.00186 0.00000 0.00000 -0.00034 -0.00034 0.00152 D2 -2.54218 0.00576 0.00000 -0.00404 -0.00398 -2.54615 D3 1.80789 0.00098 0.00000 -0.02223 -0.02191 1.78598 D4 2.54395 -0.00577 0.00000 0.00373 0.00367 2.54762 D5 -0.00009 0.00000 0.00000 0.00003 0.00004 -0.00006 D6 -1.93321 -0.00479 0.00000 -0.01815 -0.01790 -1.95111 D7 -1.80564 -0.00098 0.00000 0.02185 0.02154 -1.78410 D8 1.93351 0.00479 0.00000 0.01815 0.01790 1.95141 D9 0.00039 0.00000 0.00000 -0.00003 -0.00004 0.00035 D10 0.03656 0.00082 0.00000 0.01261 0.01253 0.04909 D11 2.71036 -0.00651 0.00000 -0.00797 -0.00822 2.70215 D12 -1.95609 -0.00009 0.00000 0.01348 0.01345 -1.94265 D13 1.01654 -0.00248 0.00000 -0.01737 -0.01712 0.99942 D14 -1.10321 -0.00276 0.00000 -0.01802 -0.01762 -1.12083 D15 -3.13513 -0.00233 0.00000 -0.02195 -0.02164 3.12641 D16 -1.31430 0.00196 0.00000 0.02339 0.02345 -1.29084 D17 2.84914 0.00168 0.00000 0.02274 0.02295 2.87209 D18 0.81722 0.00211 0.00000 0.01880 0.01893 0.83615 D19 3.02717 -0.00298 0.00000 -0.01339 -0.01344 3.01373 D20 0.90743 -0.00326 0.00000 -0.01404 -0.01395 0.89348 D21 -1.12450 -0.00284 0.00000 -0.01798 -0.01797 -1.14247 D22 -0.03641 -0.00082 0.00000 -0.01267 -0.01258 -0.04899 D23 -2.71188 0.00651 0.00000 0.00821 0.00847 -2.70342 D24 1.95561 0.00009 0.00000 -0.01345 -0.01342 1.94219 D25 -1.01723 0.00249 0.00000 0.01744 0.01719 -1.00004 D26 1.10248 0.00276 0.00000 0.01809 0.01769 1.12017 D27 3.13443 0.00234 0.00000 0.02204 0.02173 -3.12702 D28 1.31373 -0.00196 0.00000 -0.02339 -0.02345 1.29028 D29 -2.84974 -0.00169 0.00000 -0.02274 -0.02295 -2.87270 D30 -0.81779 -0.00211 0.00000 -0.01879 -0.01892 -0.83670 D31 -3.02779 0.00299 0.00000 0.01346 0.01351 -3.01428 D32 -0.90808 0.00326 0.00000 0.01410 0.01401 -0.89407 D33 1.12388 0.00284 0.00000 0.01806 0.01805 1.14193 D34 2.58754 0.00006 0.00000 0.00315 0.00325 2.59079 D35 -2.58690 -0.00006 0.00000 -0.00317 -0.00327 -2.59017 D36 0.45645 0.00258 0.00000 0.01372 0.01386 0.47031 D37 1.56520 0.00246 0.00000 0.00739 0.00735 1.57254 D38 -1.56434 -0.00246 0.00000 -0.00749 -0.00745 -1.57178 D39 -0.45559 -0.00258 0.00000 -0.01382 -0.01396 -0.46955 D40 -1.98629 -0.00038 0.00000 0.00156 0.00165 -1.98464 D41 2.08617 0.00575 0.00000 0.05529 0.05561 2.14177 D42 0.05770 0.00153 0.00000 0.02047 0.02051 0.07820 D43 1.98611 0.00038 0.00000 -0.00150 -0.00159 1.98452 D44 -2.08619 -0.00575 0.00000 -0.05528 -0.05560 -2.14179 D45 -0.05775 -0.00153 0.00000 -0.02045 -0.02049 -0.07824 D46 1.20865 0.00071 0.00000 0.02225 0.02235 1.23100 D47 -0.50881 0.00080 0.00000 0.02381 0.02394 -0.48487 D48 -1.21001 -0.00070 0.00000 -0.02200 -0.02210 -1.23211 D49 0.50873 -0.00079 0.00000 -0.02378 -0.02391 0.48481 D50 -0.00025 0.00000 0.00000 0.00003 0.00002 -0.00022 D51 2.96949 -0.00233 0.00000 -0.03173 -0.03200 2.93749 D52 -2.96995 0.00233 0.00000 0.03186 0.03213 -2.93783 D53 -0.00022 0.00000 0.00000 0.00011 0.00010 -0.00012 D54 -1.16012 0.00334 0.00000 0.01122 0.01152 -1.14859 D55 0.61660 0.00369 0.00000 -0.00960 -0.00942 0.60717 D56 -2.95444 -0.00061 0.00000 -0.01150 -0.01121 -2.96564 D57 1.80777 0.00099 0.00000 -0.02028 -0.02014 1.78763 D58 -2.69870 0.00133 0.00000 -0.04111 -0.04109 -2.73979 D59 0.01345 -0.00297 0.00000 -0.04300 -0.04287 -0.02942 D60 1.15975 -0.00333 0.00000 -0.01108 -0.01138 1.14837 D61 -0.61608 -0.00369 0.00000 0.00955 0.00937 -0.60671 D62 2.95362 0.00062 0.00000 0.01179 0.01149 2.96511 D63 -1.80815 -0.00098 0.00000 0.02034 0.02020 -1.78796 D64 2.69919 -0.00134 0.00000 0.04097 0.04095 2.74015 D65 -0.01428 0.00297 0.00000 0.04320 0.04307 0.02879 D66 -1.17298 -0.00265 0.00000 -0.02748 -0.02705 -1.20003 D67 0.99000 -0.00239 0.00000 -0.01623 -0.01597 0.97403 D68 2.99525 -0.00268 0.00000 -0.01930 -0.01902 2.97623 D69 0.58684 0.00322 0.00000 -0.01129 -0.01111 0.57573 D70 2.74982 0.00348 0.00000 -0.00004 -0.00003 2.74979 D71 -1.52812 0.00319 0.00000 -0.00311 -0.00308 -1.53120 D72 -2.95895 -0.00121 0.00000 -0.01852 -0.01837 -2.97733 D73 -0.79598 -0.00094 0.00000 -0.00727 -0.00729 -0.80327 D74 1.20927 -0.00123 0.00000 -0.01034 -0.01034 1.19893 D75 0.00032 0.00000 0.00000 -0.00006 -0.00006 0.00026 D76 2.15657 -0.00034 0.00000 0.00913 0.00928 2.16585 D77 -2.09848 0.00001 0.00000 0.00929 0.00934 -2.08914 D78 -2.15617 0.00034 0.00000 -0.00918 -0.00934 -2.16550 D79 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D80 2.02822 0.00035 0.00000 0.00017 0.00006 2.02829 D81 2.09896 0.00000 0.00000 -0.00933 -0.00938 2.08958 D82 -2.02797 -0.00034 0.00000 -0.00014 -0.00004 -2.02801 D83 0.00017 0.00000 0.00000 0.00002 0.00002 0.00019 D84 -1.72157 0.00041 0.00000 -0.02545 -0.02547 -1.74704 D85 0.46375 -0.00053 0.00000 -0.01914 -0.01939 0.44435 D86 2.53255 0.00022 0.00000 -0.02026 -0.02035 2.51220 D87 1.17346 0.00265 0.00000 0.02737 0.02695 1.20041 D88 -0.58743 -0.00322 0.00000 0.01138 0.01119 -0.57623 D89 2.95963 0.00120 0.00000 0.01830 0.01815 2.97778 D90 -0.98943 0.00238 0.00000 0.01612 0.01587 -0.97356 D91 -2.75032 -0.00348 0.00000 0.00013 0.00011 -2.75020 D92 0.79674 0.00094 0.00000 0.00704 0.00707 0.80381 D93 -2.99467 0.00267 0.00000 0.01916 0.01888 -2.97578 D94 1.52763 -0.00319 0.00000 0.00317 0.00313 1.53076 D95 -1.20849 0.00123 0.00000 0.01008 0.01008 -1.19841 D96 -0.46365 0.00052 0.00000 0.01910 0.01936 -0.44429 D97 1.72150 -0.00040 0.00000 0.02545 0.02547 1.74698 D98 -2.53255 -0.00023 0.00000 0.02022 0.02032 -2.51223 Item Value Threshold Converged? Maximum Force 0.015358 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121895 0.001800 NO RMS Displacement 0.031907 0.001200 NO Predicted change in Energy=-4.917095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624634 -0.896584 -0.007138 2 6 0 -0.624632 -2.288433 -0.007759 3 1 0 -0.354932 -0.209314 -0.789122 4 1 0 -0.353833 -2.975302 -0.789665 5 6 0 -2.318962 -1.593286 1.346703 6 1 0 -2.171079 -1.593865 2.433501 7 1 0 -3.380334 -1.593268 1.063976 8 8 0 -1.681802 -2.746683 0.784674 9 8 0 -1.682016 -0.439283 0.785766 10 6 0 2.137112 -0.889887 0.318041 11 6 0 2.137476 -2.295069 0.318102 12 6 0 1.200389 -2.952910 1.103808 13 6 0 0.775105 -2.368709 2.431839 14 6 0 0.774739 -0.816787 2.431788 15 6 0 1.199427 -0.232530 1.103554 16 1 0 2.721147 -0.345935 -0.420278 17 1 0 2.721726 -2.838751 -0.420261 18 1 0 1.064283 -4.028682 1.002017 19 1 0 -0.210410 -2.763105 2.720764 20 1 0 -0.210922 -0.422819 2.720773 21 1 0 1.063171 0.843258 1.001935 22 1 0 1.477863 -0.450603 3.197857 23 1 0 1.478279 -2.734465 3.198084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391849 0.000000 3 H 1.075443 2.237410 0.000000 4 H 2.237577 1.075406 2.765988 0.000000 5 C 2.277943 2.277839 3.214737 3.214928 0.000000 6 H 2.972273 2.972149 3.949768 3.949626 1.096813 7 H 3.037521 3.037395 3.808196 3.808636 1.098383 8 O 2.273200 1.398410 3.267363 2.072272 1.432541 9 O 1.398526 2.273125 2.072271 3.267636 1.432506 10 C 2.780832 3.112765 2.810564 3.432313 4.627041 11 C 3.113004 2.781271 3.433426 2.810069 4.627133 12 C 2.965365 2.237814 3.678250 2.449765 3.780662 13 C 3.174119 2.813778 4.039128 3.467065 3.369280 14 C 2.813000 3.174172 3.466906 4.038640 3.369175 15 C 2.236471 2.964615 2.449242 3.676913 3.780190 16 H 3.415868 3.890721 3.101124 4.062698 5.484597 17 H 3.891120 3.416302 4.063966 3.100673 5.484695 18 H 3.698767 2.626889 4.450834 2.516106 4.182859 19 H 3.331205 2.800309 4.343044 3.519760 2.775340 20 H 2.799483 3.331150 3.519330 4.342668 2.775228 21 H 2.625636 3.698060 2.515314 4.449621 4.182634 22 H 3.858936 4.251362 4.394696 5.062563 4.375885 23 H 4.251294 3.859871 5.063088 4.395085 4.375950 6 7 8 9 10 6 H 0.000000 7 H 1.826991 0.000000 8 O 2.070510 2.072049 0.000000 9 O 2.070573 2.072044 2.307401 0.000000 10 C 4.850903 5.611896 4.271949 3.873958 0.000000 11 C 4.850799 5.612048 3.874085 4.272139 1.405182 12 C 3.870644 4.778414 2.907130 3.837672 2.398112 13 C 3.046372 4.442975 2.982014 3.531244 2.917211 14 C 3.046587 4.442799 3.531583 2.981198 2.515816 15 C 3.870698 4.777801 3.837204 2.906277 1.388669 16 H 5.799591 6.402103 5.157660 4.566300 1.087242 17 H 5.799417 6.402291 4.566334 5.157993 2.164471 18 H 4.294770 5.068501 3.038378 4.524678 3.386860 19 H 2.300840 3.763228 2.431812 3.363033 3.846151 20 H 2.301323 3.762991 3.363379 2.430770 3.391834 21 H 4.295267 5.068061 4.524352 3.037711 2.150547 22 H 3.899496 5.427818 4.591179 3.975317 2.986791 23 H 3.899150 5.427971 3.976281 4.590709 3.482984 11 12 13 14 15 11 C 0.000000 12 C 1.388604 0.000000 13 C 2.515823 1.511894 0.000000 14 C 2.917197 2.551025 1.551922 0.000000 15 C 2.398112 2.720380 2.551011 1.511927 0.000000 16 H 2.164486 3.381103 4.001658 3.484894 2.156515 17 H 1.087252 2.156452 3.484932 4.001660 3.381094 18 H 2.150558 1.089115 2.209870 3.527655 3.799914 19 H 3.391816 2.154281 1.100120 2.200494 3.317652 20 H 3.846183 3.317791 2.200505 1.100114 2.154226 21 H 3.386865 3.800012 3.527654 2.209847 1.089133 22 H 3.482834 3.274686 2.181693 1.102423 2.123956 23 H 2.986956 2.123895 1.102435 2.181666 3.274828 16 17 18 19 20 16 H 0.000000 17 H 2.492816 0.000000 18 H 4.281442 2.487153 0.000000 19 H 4.929795 4.297579 2.486085 0.000000 20 H 4.297574 4.929833 4.193151 2.340286 0.000000 21 H 2.487118 4.281429 4.871940 4.193117 2.486094 22 H 3.827220 4.510125 4.218460 2.902679 1.755100 23 H 4.510248 3.827461 2.582460 1.755085 2.902574 21 22 23 21 H 0.000000 22 H 2.582270 0.000000 23 H 4.218470 2.283862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698345 0.696163 -0.993781 2 6 0 -0.698439 -0.695686 -0.994332 3 1 0 -0.439868 1.383377 -1.779596 4 1 0 -0.438952 -1.382611 -1.780015 5 6 0 -2.373079 -0.000363 0.384311 6 1 0 -2.209588 -0.000897 1.468871 7 1 0 -3.438406 -0.000291 0.116872 8 8 0 -1.744138 -1.153829 -0.186761 9 8 0 -1.744189 1.153572 -0.185783 10 6 0 2.067791 0.702699 -0.708338 11 6 0 2.068067 -0.702483 -0.708212 12 6 0 1.142330 -1.360225 0.090918 13 6 0 0.736218 -0.775931 1.424896 14 6 0 0.735950 0.775991 1.424771 15 6 0 1.141537 1.360155 0.090540 16 1 0 2.641187 1.246576 -1.455004 17 1 0 2.641608 -1.246239 -1.454869 18 1 0 1.004707 -2.435993 -0.008851 19 1 0 -0.245067 -1.170248 1.727978 20 1 0 -0.245430 1.170037 1.727876 21 1 0 1.003903 2.435947 -0.009164 22 1 0 1.450037 1.142168 2.180635 23 1 0 1.450311 -1.141694 2.180972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062613 1.0592781 0.9900447 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 656.3065750171 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 0.000029 -0.006228 0.000029 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) = -500.486809312 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 0.000812774 0.009573438 0.009126393 2 6 0.000829901 -0.009584249 0.009153890 3 1 -0.001629727 -0.002794779 -0.004252807 4 1 -0.001636391 0.002794177 -0.004266104 5 6 0.007264123 -0.000000675 -0.007849220 6 1 -0.003968125 0.000006720 0.000144752 7 1 -0.000422857 -0.000002236 0.003745859 8 8 -0.004074158 0.005754124 -0.001396043 9 8 -0.004068152 -0.005754989 -0.001406889 10 6 0.008270516 -0.006058035 0.001189825 11 6 0.008260094 0.006072203 0.001177979 12 6 -0.008676254 0.000585163 -0.003677208 13 6 0.000218446 -0.002875604 0.004867211 14 6 0.000212659 0.002879763 0.004861487 15 6 -0.008652152 -0.000578792 -0.003668336 16 1 -0.000579252 0.000240800 -0.001147055 17 1 -0.000579426 -0.000241302 -0.001142767 18 1 0.002401085 -0.000232746 0.000486674 19 1 0.003324826 -0.000542136 -0.001812578 20 1 0.003326304 0.000536972 -0.001803254 21 1 0.002394886 0.000224006 0.000486324 22 1 -0.001511208 -0.000581314 -0.001411350 23 1 -0.001517910 0.000579491 -0.001406782 ------------------------------------------------------------------- Cartesian Forces: Max 0.009584249 RMS 0.004110041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005772217 RMS 0.001411230 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 0.00053 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02358 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05452 0.05634 0.06218 0.06464 Eigenvalues --- 0.08241 0.08398 0.08865 0.09428 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18897 0.23091 0.23914 0.25535 Eigenvalues --- 0.26075 0.27578 0.28270 0.29836 0.30383 Eigenvalues --- 0.31000 0.32083 0.33288 0.33985 0.35162 Eigenvalues --- 0.35185 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40715 0.40997 0.43291 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.55604 -0.55558 0.18269 -0.18259 -0.14316 D23 R1 D3 D7 D58 1 0.14300 0.13454 0.11438 -0.11434 0.11017 RFO step: Lambda0=7.710396478D-04 Lambda=-3.69918935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02756526 RMS(Int)= 0.00035447 Iteration 2 RMS(Cart)= 0.00034841 RMS(Int)= 0.00016724 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63021 0.00242 0.00000 -0.00818 -0.00775 2.62246 R2 2.03229 0.00090 0.00000 0.00287 0.00287 2.03517 R3 2.64283 -0.00221 0.00000 -0.01156 -0.01156 2.63127 R4 4.22632 0.00084 0.00000 0.12941 0.12955 4.35587 R5 2.03222 0.00091 0.00000 0.00294 0.00294 2.03517 R6 2.64261 -0.00220 0.00000 -0.01139 -0.01138 2.63123 R7 4.22886 0.00082 0.00000 0.12765 0.12779 4.35664 R8 2.07268 -0.00059 0.00000 0.00198 0.00182 2.07450 R9 2.07564 -0.00056 0.00000 0.00032 0.00032 2.07596 R10 2.70711 -0.00402 0.00000 -0.01501 -0.01512 2.69199 R11 2.70704 -0.00402 0.00000 -0.01495 -0.01507 2.69198 R12 4.34796 0.00153 0.00000 0.07413 0.07413 4.42209 R13 4.34887 0.00153 0.00000 0.07402 0.07402 4.42289 R14 2.65541 -0.00455 0.00000 0.00382 0.00354 2.65895 R15 2.62420 0.00577 0.00000 -0.00480 -0.00493 2.61927 R16 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R17 2.62408 0.00577 0.00000 -0.00469 -0.00482 2.61926 R18 2.05461 0.00059 0.00000 0.00190 0.00190 2.05651 R19 2.85707 0.00125 0.00000 0.00512 0.00517 2.86223 R20 2.05813 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R21 2.93271 0.00133 0.00000 0.01205 0.01198 2.94468 R22 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07046 R23 2.08330 -0.00214 0.00000 -0.00677 -0.00677 2.07653 R24 2.85713 0.00125 0.00000 0.00506 0.00510 2.86223 R25 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07046 R26 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R27 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05794 A1 2.26365 -0.00235 0.00000 -0.03639 -0.03621 2.22743 A2 1.90418 -0.00096 0.00000 -0.00056 -0.00079 1.90339 A3 1.87249 -0.00033 0.00000 -0.00670 -0.00668 1.86581 A4 1.97457 0.00161 0.00000 0.02158 0.02111 1.99568 A5 1.53761 0.00144 0.00000 0.00797 0.00747 1.54508 A6 1.81110 0.00234 0.00000 0.03134 0.03126 1.84235 A7 2.26403 -0.00236 0.00000 -0.03673 -0.03655 2.22748 A8 1.90439 -0.00096 0.00000 -0.00071 -0.00096 1.90343 A9 1.87204 -0.00033 0.00000 -0.00637 -0.00635 1.86569 A10 1.97477 0.00161 0.00000 0.02148 0.02098 1.99575 A11 1.53693 0.00144 0.00000 0.00856 0.00807 1.54500 A12 1.81085 0.00234 0.00000 0.03151 0.03144 1.84229 A13 1.96637 -0.00221 0.00000 -0.04339 -0.04335 1.92302 A14 1.90536 -0.00010 0.00000 0.01097 0.01102 1.91637 A15 1.90549 -0.00011 0.00000 0.01087 0.01092 1.91640 A16 1.90584 0.00048 0.00000 0.01021 0.01013 1.91597 A17 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A18 1.87257 0.00166 0.00000 0.00328 0.00295 1.87552 A19 1.81200 -0.00015 0.00000 -0.00312 -0.00311 1.80889 A20 1.81137 -0.00015 0.00000 -0.00281 -0.00280 1.80857 A21 1.06693 -0.00019 0.00000 -0.00792 -0.00800 1.05892 A22 1.86996 0.00008 0.00000 -0.00301 -0.00316 1.86681 A23 1.87001 0.00008 0.00000 -0.00303 -0.00319 1.86682 A24 2.06408 -0.00015 0.00000 0.00352 0.00339 2.06747 A25 2.09462 0.00001 0.00000 -0.00355 -0.00383 2.09079 A26 2.10600 -0.00008 0.00000 -0.00661 -0.00683 2.09916 A27 2.06416 -0.00014 0.00000 0.00344 0.00331 2.06747 A28 2.09458 0.00001 0.00000 -0.00350 -0.00378 2.09080 A29 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A30 1.69979 0.00292 0.00000 0.02278 0.02265 1.72244 A31 1.66310 -0.00130 0.00000 -0.02533 -0.02529 1.63781 A32 1.71626 0.00018 0.00000 0.01650 0.01673 1.73299 A33 2.09877 -0.00030 0.00000 0.00094 0.00118 2.09995 A34 2.09369 -0.00069 0.00000 -0.01177 -0.01221 2.08148 A35 2.01375 0.00020 0.00000 0.00477 0.00488 2.01863 A36 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96726 A37 1.92213 -0.00001 0.00000 -0.00752 -0.00727 1.91486 A38 1.87854 0.00009 0.00000 -0.00026 -0.00030 1.87824 A39 1.93724 0.00030 0.00000 0.01024 0.01010 1.94734 A40 1.90916 0.00015 0.00000 -0.00227 -0.00210 1.90706 A41 1.84410 -0.00013 0.00000 -0.00039 -0.00045 1.84364 A42 1.96752 -0.00039 0.00000 -0.00010 -0.00029 1.96723 A43 1.93726 0.00030 0.00000 0.01021 0.01007 1.94733 A44 1.90921 0.00015 0.00000 -0.00230 -0.00213 1.90708 A45 1.92203 -0.00001 0.00000 -0.00742 -0.00716 1.91486 A46 1.87859 0.00009 0.00000 -0.00032 -0.00035 1.87824 A47 1.84414 -0.00013 0.00000 -0.00041 -0.00047 1.84367 A48 1.70041 0.00292 0.00000 0.02238 0.02225 1.72266 A49 1.66338 -0.00130 0.00000 -0.02557 -0.02553 1.63786 A50 1.71622 0.00019 0.00000 0.01639 0.01662 1.73284 A51 2.09865 -0.00030 0.00000 0.00105 0.00128 2.09993 A52 2.09355 -0.00069 0.00000 -0.01167 -0.01209 2.08146 A53 2.01365 0.00020 0.00000 0.00486 0.00496 2.01862 A54 2.15125 0.00000 0.00000 0.00526 0.00508 2.15634 A55 2.15091 0.00000 0.00000 0.00532 0.00514 2.15605 D1 0.00152 0.00000 0.00000 -0.00114 -0.00113 0.00040 D2 -2.54615 0.00262 0.00000 0.01966 0.01952 -2.52663 D3 1.78598 0.00052 0.00000 -0.01337 -0.01332 1.77266 D4 2.54762 -0.00262 0.00000 -0.02065 -0.02050 2.52712 D5 -0.00006 0.00000 0.00000 0.00015 0.00015 0.00009 D6 -1.95111 -0.00210 0.00000 -0.03287 -0.03269 -1.98381 D7 -1.78410 -0.00053 0.00000 0.01209 0.01205 -1.77205 D8 1.95141 0.00210 0.00000 0.03289 0.03271 1.98412 D9 0.00035 0.00000 0.00000 -0.00014 -0.00014 0.00021 D10 0.04909 0.00057 0.00000 0.02666 0.02668 0.07577 D11 2.70215 -0.00289 0.00000 -0.00960 -0.01010 2.69205 D12 -1.94265 0.00021 0.00000 0.01921 0.01914 -1.92351 D13 0.99942 -0.00104 0.00000 -0.01164 -0.01150 0.98792 D14 -1.12083 -0.00101 0.00000 -0.01158 -0.01134 -1.13217 D15 3.12641 -0.00097 0.00000 -0.01410 -0.01376 3.11264 D16 -1.29084 0.00100 0.00000 0.02583 0.02588 -1.26496 D17 2.87209 0.00103 0.00000 0.02589 0.02604 2.89813 D18 0.83615 0.00107 0.00000 0.02338 0.02362 0.85976 D19 3.01373 -0.00118 0.00000 -0.00064 -0.00072 3.01301 D20 0.89348 -0.00115 0.00000 -0.00058 -0.00056 0.89292 D21 -1.14247 -0.00111 0.00000 -0.00309 -0.00298 -1.14545 D22 -0.04899 -0.00057 0.00000 -0.02691 -0.02692 -0.07592 D23 -2.70342 0.00289 0.00000 0.01044 0.01097 -2.69245 D24 1.94219 -0.00021 0.00000 -0.01906 -0.01899 1.92321 D25 -1.00004 0.00105 0.00000 0.01187 0.01173 -0.98830 D26 1.12017 0.00101 0.00000 0.01183 0.01159 1.13176 D27 -3.12702 0.00098 0.00000 0.01432 0.01399 -3.11303 D28 1.29028 -0.00100 0.00000 -0.02565 -0.02570 1.26458 D29 -2.87270 -0.00103 0.00000 -0.02570 -0.02584 -2.89854 D30 -0.83670 -0.00107 0.00000 -0.02320 -0.02344 -0.86015 D31 -3.01428 0.00119 0.00000 0.00084 0.00092 -3.01335 D32 -0.89407 0.00115 0.00000 0.00080 0.00078 -0.89329 D33 1.14193 0.00112 0.00000 0.00329 0.00318 1.14511 D34 2.59079 0.00012 0.00000 0.00447 0.00450 2.59529 D35 -2.59017 -0.00012 0.00000 -0.00467 -0.00471 -2.59487 D36 0.47031 0.00106 0.00000 0.01258 0.01262 0.48293 D37 1.57254 0.00082 0.00000 0.00344 0.00342 1.57596 D38 -1.57178 -0.00082 0.00000 -0.00376 -0.00373 -1.57551 D39 -0.46955 -0.00106 0.00000 -0.01289 -0.01294 -0.48249 D40 -1.98464 0.00028 0.00000 0.02234 0.02236 -1.96228 D41 2.14177 0.00278 0.00000 0.06248 0.06254 2.20431 D42 0.07820 0.00103 0.00000 0.04301 0.04318 0.12138 D43 1.98452 -0.00028 0.00000 -0.02218 -0.02220 1.96232 D44 -2.14179 -0.00278 0.00000 -0.06240 -0.06247 -2.20425 D45 -0.07824 -0.00103 0.00000 -0.04292 -0.04309 -0.12133 D46 1.23100 0.00048 0.00000 0.02877 0.02877 1.25977 D47 -0.48487 0.00060 0.00000 0.03172 0.03171 -0.45316 D48 -1.23211 -0.00047 0.00000 -0.02826 -0.02826 -1.26037 D49 0.48481 -0.00060 0.00000 -0.03172 -0.03171 0.45311 D50 -0.00022 0.00000 0.00000 0.00019 0.00018 -0.00004 D51 2.93749 -0.00118 0.00000 -0.03684 -0.03700 2.90049 D52 -2.93783 0.00118 0.00000 0.03717 0.03733 -2.90050 D53 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00003 D54 -1.14859 0.00144 0.00000 0.00820 0.00832 -1.14028 D55 0.60717 0.00163 0.00000 -0.00796 -0.00783 0.59934 D56 -2.96564 -0.00042 0.00000 -0.02204 -0.02175 -2.98740 D57 1.78763 0.00026 0.00000 -0.02865 -0.02864 1.75899 D58 -2.73979 0.00045 0.00000 -0.04481 -0.04479 -2.78458 D59 -0.02942 -0.00160 0.00000 -0.05889 -0.05871 -0.08813 D60 1.14837 -0.00144 0.00000 -0.00806 -0.00818 1.14019 D61 -0.60671 -0.00163 0.00000 0.00760 0.00748 -0.59923 D62 2.96511 0.00042 0.00000 0.02253 0.02225 2.98736 D63 -1.78796 -0.00026 0.00000 0.02883 0.02882 -1.75914 D64 2.74015 -0.00045 0.00000 0.04449 0.04447 2.78462 D65 0.02879 0.00160 0.00000 0.05943 0.05924 0.08803 D66 -1.20003 -0.00111 0.00000 -0.01979 -0.01957 -1.21960 D67 0.97403 -0.00100 0.00000 -0.01220 -0.01212 0.96191 D68 2.97623 -0.00111 0.00000 -0.01671 -0.01656 2.95966 D69 0.57573 0.00147 0.00000 -0.00834 -0.00822 0.56751 D70 2.74979 0.00157 0.00000 -0.00076 -0.00077 2.74902 D71 -1.53120 0.00146 0.00000 -0.00526 -0.00522 -1.53641 D72 -2.97733 -0.00070 0.00000 -0.02649 -0.02648 -3.00381 D73 -0.80327 -0.00059 0.00000 -0.01891 -0.01903 -0.82230 D74 1.19893 -0.00070 0.00000 -0.02341 -0.02347 1.17545 D75 0.00026 0.00000 0.00000 -0.00017 -0.00017 0.00008 D76 2.16585 -0.00007 0.00000 -0.00220 -0.00211 2.16374 D77 -2.08914 0.00003 0.00000 0.00186 0.00191 -2.08723 D78 -2.16550 0.00007 0.00000 0.00199 0.00190 -2.16361 D79 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D80 2.02829 0.00011 0.00000 0.00402 0.00398 2.03226 D81 2.08958 -0.00003 0.00000 -0.00213 -0.00217 2.08740 D82 -2.02801 -0.00011 0.00000 -0.00415 -0.00411 -2.03212 D83 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00009 D84 -1.74704 -0.00017 0.00000 -0.02742 -0.02745 -1.77450 D85 0.44435 -0.00046 0.00000 -0.02567 -0.02590 0.41845 D86 2.51220 -0.00020 0.00000 -0.02321 -0.02332 2.48887 D87 1.20041 0.00110 0.00000 0.01956 0.01934 1.21975 D88 -0.57623 -0.00147 0.00000 0.00870 0.00858 -0.56766 D89 2.97778 0.00069 0.00000 0.02603 0.02602 3.00380 D90 -0.97356 0.00100 0.00000 0.01191 0.01183 -0.96173 D91 -2.75020 -0.00157 0.00000 0.00105 0.00107 -2.74913 D92 0.80381 0.00059 0.00000 0.01839 0.01851 0.82232 D93 -2.97578 0.00111 0.00000 0.01641 0.01627 -2.95952 D94 1.53076 -0.00146 0.00000 0.00555 0.00550 1.53627 D95 -1.19841 0.00070 0.00000 0.02289 0.02295 -1.17546 D96 -0.44429 0.00046 0.00000 0.02569 0.02592 -0.41837 D97 1.74698 0.00017 0.00000 0.02752 0.02756 1.77453 D98 -2.51223 0.00020 0.00000 0.02329 0.02341 -2.48883 Item Value Threshold Converged? Maximum Force 0.005772 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.118333 0.001800 NO RMS Displacement 0.027524 0.001200 NO Predicted change in Energy=-1.627835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666741 -0.898812 -0.006620 2 6 0 -0.666532 -2.286559 -0.006970 3 1 0 -0.390693 -0.241126 -0.813527 4 1 0 -0.389976 -2.943794 -0.814069 5 6 0 -2.350194 -1.593316 1.338373 6 1 0 -2.197730 -1.593648 2.425513 7 1 0 -3.423946 -1.593390 1.106269 8 8 0 -1.732850 -2.741575 0.764175 9 8 0 -1.733154 -0.444553 0.764878 10 6 0 2.176239 -0.888869 0.337381 11 6 0 2.176522 -2.295926 0.337341 12 6 0 1.235140 -2.956603 1.110939 13 6 0 0.786313 -2.371843 2.434083 14 6 0 0.786040 -0.813583 2.434137 15 6 0 1.234559 -0.228614 1.110983 16 1 0 2.741558 -0.348004 -0.419049 17 1 0 2.742075 -2.836529 -0.419101 18 1 0 1.126761 -4.035617 1.011240 19 1 0 -0.196681 -2.774902 2.701833 20 1 0 -0.197085 -0.410896 2.701968 21 1 0 1.125790 0.850367 1.011347 22 1 0 1.475706 -0.450889 3.208921 23 1 0 1.476040 -2.734330 3.208912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387747 0.000000 3 H 1.076964 2.215946 0.000000 4 H 2.215971 1.076963 2.702668 0.000000 5 C 2.263925 2.263902 3.209165 3.209245 0.000000 6 H 2.956687 2.956632 3.947921 3.947881 1.097779 7 H 3.053381 3.053378 3.835994 3.836178 1.098551 8 O 2.264175 1.392387 3.246964 2.082081 1.424540 9 O 1.392407 2.264159 2.082053 3.247062 1.424532 10 C 2.863734 3.186449 2.886745 3.483391 4.689011 11 C 3.186594 2.863842 3.483861 2.886588 4.689017 12 C 3.016719 2.305436 3.704148 2.519290 3.842512 13 C 3.199722 2.841967 4.058604 3.501611 3.412384 14 C 2.841677 3.199786 3.501389 4.058529 3.412425 15 C 2.305025 3.016472 2.518995 3.703666 3.842470 16 H 3.477066 3.942445 3.158802 4.086645 5.528587 17 H 3.942705 3.477200 4.087288 3.158679 5.528608 18 H 3.753963 2.704045 4.475556 2.612340 4.261581 19 H 3.328121 2.792285 4.337674 3.525260 2.809411 20 H 2.791968 3.328188 3.524912 4.337660 2.809517 21 H 2.703526 3.753624 2.611751 4.474970 4.261573 22 H 3.889784 4.277947 4.439317 5.087219 4.409263 23 H 4.277883 3.890117 5.087314 4.439625 4.409183 6 7 8 9 10 6 H 0.000000 7 H 1.801114 0.000000 8 O 2.072172 2.072477 0.000000 9 O 2.072187 2.072474 2.297022 0.000000 10 C 4.897817 5.696455 4.346913 3.957717 0.000000 11 C 4.897728 5.696494 3.957775 4.346945 1.407056 12 C 3.920504 4.854426 2.995905 3.903962 2.399913 13 C 3.083857 4.482785 3.044911 3.584467 2.920148 14 C 3.084065 4.482779 3.584792 3.044494 2.516884 15 C 3.920704 4.854307 3.903942 2.995620 1.386058 16 H 5.834357 6.472326 5.210521 4.629692 1.088259 17 H 5.834232 6.472400 4.629700 5.210665 2.164674 18 H 4.360692 5.165505 3.148487 4.597342 3.384895 19 H 2.340067 3.789068 2.472943 3.397510 3.844282 20 H 2.340493 3.789086 3.397893 2.472439 3.384139 21 H 4.361062 5.165370 4.597278 3.148194 2.140705 22 H 3.926036 5.452801 4.638843 4.033629 2.988029 23 H 3.925743 5.452771 4.034076 4.638459 3.484493 11 12 13 14 15 11 C 0.000000 12 C 1.386055 0.000000 13 C 2.516897 1.514629 0.000000 14 C 2.920160 2.558335 1.558260 0.000000 15 C 2.399916 2.727990 2.558310 1.514627 0.000000 16 H 2.164668 3.378601 4.007402 3.490198 2.150883 17 H 1.088259 2.150882 3.490215 4.007412 3.378607 18 H 2.140716 1.089017 2.215521 3.538677 3.809835 19 H 3.384130 2.148039 1.095639 2.210017 3.326085 20 H 3.844322 3.326149 2.210011 1.095640 2.148038 21 H 3.384890 3.809843 3.538653 2.215512 1.089017 22 H 3.484434 3.276890 2.183048 1.098853 2.123418 23 H 2.988109 2.123424 1.098854 2.183036 3.276924 16 17 18 19 20 16 H 0.000000 17 H 2.488525 0.000000 18 H 4.272210 2.468385 0.000000 19 H 4.925747 4.287227 2.489781 0.000000 20 H 4.287228 4.925793 4.213044 2.364007 0.000000 21 H 2.468367 4.272209 4.885985 4.212986 2.489776 22 H 3.843844 4.522999 4.219223 2.907758 1.748380 23 H 4.523073 3.843926 2.577811 1.748362 2.907694 21 22 23 21 H 0.000000 22 H 2.577798 0.000000 23 H 4.219244 2.283441 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747796 0.693869 -0.982805 2 6 0 -0.747821 -0.693879 -0.982875 3 1 0 -0.493786 1.351345 -1.797087 4 1 0 -0.493520 -1.351323 -1.797091 5 6 0 -2.393995 -0.000083 0.407813 6 1 0 -2.211893 -0.000220 1.490383 7 1 0 -3.473686 -0.000024 0.205124 8 8 0 -1.792751 -1.148561 -0.182797 9 8 0 -1.792665 1.148461 -0.182560 10 6 0 2.103521 0.703406 -0.716590 11 6 0 2.103575 -0.703651 -0.716348 12 6 0 1.183569 -1.364015 0.082812 13 6 0 0.771145 -0.778912 1.417601 14 6 0 0.771125 0.779348 1.417341 15 6 0 1.183429 1.363975 0.082308 16 1 0 2.648054 1.244023 -1.488292 17 1 0 2.648168 -1.244501 -1.487844 18 1 0 1.072333 -2.443031 -0.013667 19 1 0 -0.204233 -1.181753 1.712185 20 1 0 -0.204253 1.182253 1.711842 21 1 0 1.072153 2.442954 -0.014542 22 1 0 1.481755 1.142083 2.172923 23 1 0 1.481721 -1.141357 2.173376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097192 1.0248105 0.9594079 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 652.1185151333 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 0.000087 -0.005295 0.000041 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) = -500.488546214 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.000536705 0.001378675 0.001109304 2 6 0.000535543 -0.001381863 0.001112354 3 1 -0.000288112 -0.000357991 -0.000555420 4 1 -0.000292024 0.000358029 -0.000552301 5 6 -0.000131718 -0.000001917 -0.000641369 6 1 -0.000258890 0.000002506 0.000348911 7 1 -0.000049999 -0.000000946 0.000216089 8 8 -0.001352232 0.000040239 -0.000354867 9 8 -0.001357002 -0.000040899 -0.000359488 10 6 0.001326423 -0.000251653 -0.000007740 11 6 0.001316246 0.000251261 0.000002294 12 6 -0.000991062 -0.000056849 -0.000517418 13 6 0.000472469 0.000036082 0.000447741 14 6 0.000472616 -0.000038076 0.000450904 15 6 -0.000997055 0.000064743 -0.000511336 16 1 0.000002077 -0.000008855 -0.000052950 17 1 0.000001381 0.000008960 -0.000053818 18 1 0.000298121 -0.000081880 0.000329746 19 1 0.000232108 -0.000224028 -0.000414129 20 1 0.000234844 0.000223349 -0.000413305 21 1 0.000300865 0.000082819 0.000332269 22 1 -0.000005798 -0.000012949 0.000042225 23 1 -0.000005506 0.000011244 0.000042303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381863 RMS 0.000544327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017867 RMS 0.000249361 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 0.00053 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01527 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02902 0.03108 0.03311 0.03319 0.03727 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05473 0.06222 0.06462 Eigenvalues --- 0.08232 0.08346 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15483 0.16226 Eigenvalues --- 0.16912 0.18886 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28250 0.29813 0.30383 Eigenvalues --- 0.30982 0.32071 0.33289 0.33978 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40707 0.40980 0.43202 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 -0.55822 -0.55801 -0.17998 0.17995 0.14542 D11 R1 D7 D3 D61 1 -0.14541 0.13255 -0.11205 0.11190 -0.10534 RFO step: Lambda0=3.143092193D-06 Lambda=-2.24771996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854207 RMS(Int)= 0.00007450 Iteration 2 RMS(Cart)= 0.00006647 RMS(Int)= 0.00004217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62246 0.00089 0.00000 0.00197 0.00205 2.62452 R2 2.03517 0.00012 0.00000 0.00058 0.00058 2.03574 R3 2.63127 0.00053 0.00000 0.00102 0.00108 2.63235 R4 4.35587 0.00064 0.00000 0.02382 0.02384 4.37971 R5 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R6 2.63123 0.00053 0.00000 0.00107 0.00113 2.63236 R7 4.35664 0.00064 0.00000 0.02303 0.02305 4.37970 R8 2.07450 0.00027 0.00000 0.00175 0.00178 2.07628 R9 2.07596 0.00000 0.00000 -0.00086 -0.00086 2.07510 R10 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R11 2.69198 -0.00013 0.00000 0.00081 0.00077 2.69275 R12 4.42209 0.00052 0.00000 0.00142 0.00140 4.42349 R13 4.42289 0.00052 0.00000 0.00064 0.00062 4.42351 R14 2.65895 -0.00008 0.00000 0.00189 0.00188 2.66083 R15 2.61927 0.00102 0.00000 0.00046 0.00046 2.61973 R16 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R17 2.61926 0.00101 0.00000 0.00047 0.00047 2.61973 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.86223 0.00009 0.00000 0.00075 0.00072 2.86295 R20 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R21 2.94468 -0.00003 0.00000 0.00034 0.00031 2.94500 R22 2.07046 0.00016 0.00000 -0.00020 -0.00024 2.07021 R23 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R24 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R25 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R26 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R27 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 A1 2.22743 -0.00024 0.00000 -0.00793 -0.00793 2.21950 A2 1.90339 -0.00017 0.00000 -0.00077 -0.00088 1.90251 A3 1.86581 -0.00010 0.00000 -0.00151 -0.00152 1.86429 A4 1.99568 0.00010 0.00000 -0.00071 -0.00078 1.99491 A5 1.54508 0.00016 0.00000 -0.00010 -0.00014 1.54494 A6 1.84235 0.00054 0.00000 0.01942 0.01945 1.86181 A7 2.22748 -0.00024 0.00000 -0.00802 -0.00802 2.21946 A8 1.90343 -0.00017 0.00000 -0.00083 -0.00094 1.90249 A9 1.86569 -0.00010 0.00000 -0.00137 -0.00138 1.86431 A10 1.99575 0.00010 0.00000 -0.00080 -0.00087 1.99488 A11 1.54500 0.00016 0.00000 0.00010 0.00006 1.54506 A12 1.84229 0.00054 0.00000 0.01949 0.01953 1.86182 A13 1.92302 0.00018 0.00000 -0.00304 -0.00310 1.91991 A14 1.91637 -0.00023 0.00000 0.00260 0.00271 1.91908 A15 1.91640 -0.00023 0.00000 0.00257 0.00268 1.91908 A16 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A17 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91580 A18 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A19 1.80889 0.00013 0.00000 0.01376 0.01372 1.82262 A20 1.80857 0.00013 0.00000 0.01400 0.01397 1.82254 A21 1.05892 -0.00018 0.00000 0.00231 0.00230 1.06123 A22 1.86681 -0.00004 0.00000 -0.00113 -0.00134 1.86547 A23 1.86682 -0.00004 0.00000 -0.00115 -0.00136 1.86546 A24 2.06747 -0.00011 0.00000 0.00028 0.00027 2.06775 A25 2.09079 0.00001 0.00000 -0.00063 -0.00063 2.09016 A26 2.09916 0.00008 0.00000 0.00009 0.00009 2.09925 A27 2.06747 -0.00010 0.00000 0.00026 0.00026 2.06773 A28 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A29 2.09917 0.00007 0.00000 0.00009 0.00010 2.09926 A30 1.72244 0.00058 0.00000 0.00450 0.00452 1.72695 A31 1.63781 -0.00025 0.00000 -0.00362 -0.00364 1.63417 A32 1.73299 0.00002 0.00000 0.00635 0.00634 1.73933 A33 2.09995 -0.00011 0.00000 -0.00061 -0.00062 2.09933 A34 2.08148 -0.00005 0.00000 -0.00070 -0.00074 2.08075 A35 2.01863 0.00000 0.00000 -0.00185 -0.00184 2.01679 A36 1.96726 0.00007 0.00000 0.00049 0.00050 1.96775 A37 1.91486 0.00000 0.00000 -0.00497 -0.00500 1.90986 A38 1.87824 -0.00003 0.00000 0.00160 0.00161 1.87985 A39 1.94734 -0.00006 0.00000 0.00250 0.00251 1.94985 A40 1.90706 0.00000 0.00000 0.00008 0.00007 1.90713 A41 1.84364 0.00003 0.00000 0.00031 0.00032 1.84396 A42 1.96723 0.00007 0.00000 0.00051 0.00052 1.96775 A43 1.94733 -0.00006 0.00000 0.00251 0.00252 1.94985 A44 1.90708 0.00000 0.00000 0.00006 0.00005 1.90713 A45 1.91486 0.00000 0.00000 -0.00497 -0.00499 1.90987 A46 1.87824 -0.00003 0.00000 0.00161 0.00163 1.87987 A47 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A48 1.72266 0.00058 0.00000 0.00428 0.00429 1.72696 A49 1.63786 -0.00025 0.00000 -0.00371 -0.00372 1.63413 A50 1.73284 0.00002 0.00000 0.00641 0.00640 1.73924 A51 2.09993 -0.00011 0.00000 -0.00057 -0.00057 2.09936 A52 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A53 2.01862 0.00000 0.00000 -0.00182 -0.00181 2.01680 A54 2.15634 0.00021 0.00000 -0.00151 -0.00154 2.15480 A55 2.15605 0.00021 0.00000 -0.00122 -0.00125 2.15480 D1 0.00040 0.00000 0.00000 -0.00052 -0.00052 -0.00012 D2 -2.52663 0.00050 0.00000 0.01626 0.01626 -2.51037 D3 1.77266 0.00001 0.00000 -0.00530 -0.00532 1.76734 D4 2.52712 -0.00050 0.00000 -0.01683 -0.01683 2.51029 D5 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D6 -1.98381 -0.00049 0.00000 -0.02162 -0.02163 -2.00544 D7 -1.77205 -0.00001 0.00000 0.00461 0.00462 -1.76742 D8 1.98412 0.00049 0.00000 0.02139 0.02140 2.00552 D9 0.00021 0.00000 0.00000 -0.00017 -0.00017 0.00004 D10 0.07577 0.00013 0.00000 0.02372 0.02373 0.09949 D11 2.69205 -0.00041 0.00000 0.00697 0.00694 2.69898 D12 -1.92351 0.00006 0.00000 0.01598 0.01592 -1.90759 D13 0.98792 -0.00011 0.00000 -0.00163 -0.00163 0.98629 D14 -1.13217 -0.00004 0.00000 -0.00096 -0.00095 -1.13313 D15 3.11264 0.00001 0.00000 0.00070 0.00072 3.11336 D16 -1.26496 0.00010 0.00000 0.00719 0.00719 -1.25777 D17 2.89813 0.00018 0.00000 0.00786 0.00787 2.90600 D18 0.85976 0.00023 0.00000 0.00952 0.00954 0.86930 D19 3.01301 -0.00010 0.00000 0.00601 0.00599 3.01901 D20 0.89292 -0.00003 0.00000 0.00667 0.00667 0.89959 D21 -1.14545 0.00002 0.00000 0.00834 0.00834 -1.13711 D22 -0.07592 -0.00013 0.00000 -0.02364 -0.02365 -0.09957 D23 -2.69245 0.00041 0.00000 -0.00649 -0.00646 -2.69890 D24 1.92321 -0.00006 0.00000 -0.01573 -0.01568 1.90753 D25 -0.98830 0.00011 0.00000 0.00194 0.00194 -0.98636 D26 1.13176 0.00004 0.00000 0.00128 0.00127 1.13304 D27 -3.11303 -0.00001 0.00000 -0.00040 -0.00042 -3.11345 D28 1.26458 -0.00010 0.00000 -0.00688 -0.00688 1.25770 D29 -2.89854 -0.00017 0.00000 -0.00753 -0.00755 -2.90608 D30 -0.86015 -0.00022 0.00000 -0.00922 -0.00924 -0.86939 D31 -3.01335 0.00010 0.00000 -0.00572 -0.00571 -3.01906 D32 -0.89329 0.00003 0.00000 -0.00638 -0.00637 -0.89966 D33 1.14511 -0.00002 0.00000 -0.00806 -0.00807 1.13704 D34 2.59529 0.00007 0.00000 -0.00342 -0.00348 2.59181 D35 -2.59487 -0.00007 0.00000 0.00308 0.00314 -2.59173 D36 0.48293 0.00017 0.00000 -0.00289 -0.00302 0.47992 D37 1.57596 0.00002 0.00000 0.00361 0.00361 1.57957 D38 -1.57551 -0.00002 0.00000 -0.00398 -0.00398 -1.57949 D39 -0.48249 -0.00017 0.00000 0.00252 0.00265 -0.47984 D40 -1.96228 0.00043 0.00000 0.03430 0.03426 -1.92802 D41 2.20431 0.00038 0.00000 0.03654 0.03649 2.24080 D42 0.12138 0.00025 0.00000 0.03789 0.03791 0.15929 D43 1.96232 -0.00043 0.00000 -0.03431 -0.03427 1.92805 D44 -2.20425 -0.00038 0.00000 -0.03658 -0.03653 -2.24078 D45 -0.12133 -0.00025 0.00000 -0.03791 -0.03793 -0.15926 D46 1.25977 0.00019 0.00000 0.01613 0.01614 1.27591 D47 -0.45316 0.00014 0.00000 0.00686 0.00683 -0.44633 D48 -1.26037 -0.00019 0.00000 -0.01571 -0.01572 -1.27609 D49 0.45311 -0.00014 0.00000 -0.00684 -0.00682 0.44629 D50 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D51 2.90049 -0.00009 0.00000 -0.00124 -0.00124 2.89924 D52 -2.90050 0.00009 0.00000 0.00130 0.00130 -2.89920 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D54 -1.14028 0.00022 0.00000 0.00132 0.00133 -1.13895 D55 0.59934 0.00025 0.00000 -0.00057 -0.00058 0.59876 D56 -2.98740 -0.00015 0.00000 -0.00877 -0.00876 -2.99616 D57 1.75899 0.00012 0.00000 -0.00002 -0.00002 1.75897 D58 -2.78458 0.00015 0.00000 -0.00192 -0.00192 -2.78650 D59 -0.08813 -0.00025 0.00000 -0.01011 -0.01011 -0.09824 D60 1.14019 -0.00022 0.00000 -0.00126 -0.00127 1.13893 D61 -0.59923 -0.00025 0.00000 0.00041 0.00041 -0.59882 D62 2.98736 0.00015 0.00000 0.00888 0.00888 2.99624 D63 -1.75914 -0.00012 0.00000 0.00016 0.00015 -1.75899 D64 2.78462 -0.00015 0.00000 0.00182 0.00183 2.78645 D65 0.08803 0.00025 0.00000 0.01030 0.01030 0.09832 D66 -1.21960 -0.00022 0.00000 -0.00324 -0.00325 -1.22285 D67 0.96191 -0.00025 0.00000 -0.00340 -0.00341 0.95849 D68 2.95966 -0.00023 0.00000 -0.00472 -0.00473 2.95493 D69 0.56751 0.00029 0.00000 -0.00029 -0.00029 0.56721 D70 2.74902 0.00025 0.00000 -0.00045 -0.00046 2.74856 D71 -1.53641 0.00027 0.00000 -0.00177 -0.00177 -1.53819 D72 -3.00381 -0.00011 0.00000 -0.00821 -0.00821 -3.01202 D73 -0.82230 -0.00014 0.00000 -0.00837 -0.00837 -0.83067 D74 1.17545 -0.00013 0.00000 -0.00969 -0.00969 1.16577 D75 0.00008 0.00000 0.00000 -0.00013 -0.00013 -0.00005 D76 2.16374 0.00000 0.00000 -0.00438 -0.00441 2.15934 D77 -2.08723 0.00000 0.00000 -0.00254 -0.00255 -2.08978 D78 -2.16361 0.00000 0.00000 0.00414 0.00417 -2.15944 D79 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D80 2.03226 0.00000 0.00000 0.00174 0.00175 2.03402 D81 2.08740 0.00000 0.00000 0.00225 0.00226 2.08966 D82 -2.03212 0.00000 0.00000 -0.00200 -0.00201 -2.03413 D83 0.00009 0.00000 0.00000 -0.00016 -0.00016 -0.00006 D84 -1.77450 -0.00016 0.00000 -0.00487 -0.00483 -1.77933 D85 0.41845 -0.00011 0.00000 -0.00612 -0.00609 0.41236 D86 2.48887 -0.00013 0.00000 -0.00449 -0.00447 2.48440 D87 1.21975 0.00022 0.00000 0.00318 0.00319 1.22294 D88 -0.56766 -0.00029 0.00000 0.00054 0.00054 -0.56712 D89 3.00380 0.00011 0.00000 0.00818 0.00818 3.01198 D90 -0.96173 0.00025 0.00000 0.00330 0.00332 -0.95841 D91 -2.74913 -0.00025 0.00000 0.00066 0.00067 -2.74846 D92 0.82232 0.00014 0.00000 0.00831 0.00831 0.83063 D93 -2.95952 0.00023 0.00000 0.00466 0.00467 -2.95485 D94 1.53627 -0.00027 0.00000 0.00202 0.00202 1.53829 D95 -1.17546 0.00013 0.00000 0.00966 0.00966 -1.16580 D96 -0.41837 0.00011 0.00000 0.00612 0.00609 -0.41228 D97 1.77453 0.00016 0.00000 0.00491 0.00487 1.77941 D98 -2.48883 0.00013 0.00000 0.00453 0.00451 -2.48431 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043306 0.001800 NO RMS Displacement 0.008528 0.001200 NO Predicted change in Energy=-1.126507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675274 -0.898376 -0.004692 2 6 0 -0.675004 -2.287209 -0.004841 3 1 0 -0.396251 -0.247396 -0.816407 4 1 0 -0.395818 -2.937873 -0.816759 5 6 0 -2.362065 -1.593247 1.335323 6 1 0 -2.191814 -1.593355 2.420772 7 1 0 -3.439658 -1.593406 1.124125 8 8 0 -1.755674 -2.741114 0.747842 9 8 0 -1.756070 -0.445019 0.748127 10 6 0 2.183738 -0.888312 0.339753 11 6 0 2.183995 -2.296362 0.339641 12 6 0 1.241800 -2.957491 1.112306 13 6 0 0.791629 -2.371954 2.435085 14 6 0 0.791320 -0.813529 2.435201 15 6 0 1.241330 -0.227631 1.112536 16 1 0 2.749067 -0.347991 -0.417137 17 1 0 2.749532 -2.836361 -0.417322 18 1 0 1.140042 -4.037671 1.017784 19 1 0 -0.191666 -2.777551 2.697317 20 1 0 -0.192147 -0.408355 2.697444 21 1 0 1.139128 0.852516 1.018129 22 1 0 1.478260 -0.450778 3.212471 23 1 0 1.478761 -2.734548 3.212257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388834 0.000000 3 H 1.077270 2.212958 0.000000 4 H 2.212939 1.077274 2.690477 0.000000 5 C 2.263570 2.263580 3.210246 3.210234 0.000000 6 H 2.943767 2.943764 3.938906 3.938901 1.098720 7 H 3.065797 3.065817 3.852237 3.852218 1.098094 8 O 2.264786 1.392985 3.242459 2.082282 1.424936 9 O 1.392978 2.264802 2.082289 3.242449 1.424941 10 C 2.879704 3.201260 2.898935 3.491752 4.706636 11 C 3.201305 2.879693 3.491759 2.899006 4.706635 12 C 3.027014 2.317635 3.707797 2.530508 3.859888 13 C 3.205581 2.848058 4.061650 3.507818 3.429525 14 C 2.848013 3.205566 3.507675 4.061697 3.429509 15 C 2.317643 3.027001 2.530391 3.707809 3.859922 16 H 3.492728 3.956617 3.172154 4.093591 5.544857 17 H 3.956685 3.492730 4.093649 3.172237 5.544864 18 H 3.767758 2.721079 4.482258 2.633243 4.282615 19 H 3.326564 2.788496 4.334720 3.523650 2.822806 20 H 2.788382 3.326498 3.523452 4.334694 2.822745 21 H 2.721000 3.767681 2.633005 4.482178 4.282607 22 H 3.897203 4.284872 4.448259 5.092397 4.424592 23 H 4.284875 3.897248 5.092320 4.448411 4.424634 6 7 8 9 10 6 H 0.000000 7 H 1.799557 0.000000 8 O 2.075154 2.072348 0.000000 9 O 2.075160 2.072350 2.296095 0.000000 10 C 4.896242 5.721449 4.372457 3.985646 0.000000 11 C 4.896226 5.721454 3.985652 4.372465 1.408050 12 C 3.919522 4.876157 3.027292 3.928405 2.401164 13 C 3.083399 4.497614 3.077631 3.612433 2.920544 14 C 3.083412 4.497588 3.612471 3.077535 2.517007 15 C 3.919587 4.876179 3.928439 3.027286 1.386300 16 H 5.832406 6.498219 5.232294 4.654408 1.088313 17 H 5.832388 6.498236 4.654413 5.232327 2.165221 18 H 4.363980 5.192243 3.184195 4.622481 3.386367 19 H 2.340810 3.798234 2.499580 3.418686 3.843159 20 H 2.340821 3.798158 3.418674 2.499408 3.381404 21 H 4.364042 5.192210 4.622457 3.184128 2.140535 22 H 3.924501 5.463762 4.666729 4.066192 2.990259 23 H 3.924524 5.463821 4.066319 4.666692 3.486669 11 12 13 14 15 11 C 0.000000 12 C 1.386303 0.000000 13 C 2.516999 1.515009 0.000000 14 C 2.920567 2.559210 1.558425 0.000000 15 C 2.401174 2.729860 2.559197 1.515001 0.000000 16 H 2.165218 3.379429 4.007887 3.490749 2.151198 17 H 1.088312 2.151207 3.490743 4.007909 3.379440 18 H 2.140530 1.089072 2.214666 3.539176 3.812563 19 H 3.381411 2.144635 1.095510 2.211866 3.326725 20 H 3.843157 3.326704 2.211869 1.095511 2.144633 21 H 3.386374 3.812554 3.539170 2.214671 1.089071 22 H 3.486746 3.278752 2.183279 1.098919 2.125008 23 H 2.990198 2.125006 1.098918 2.183278 3.278694 16 17 18 19 20 16 H 0.000000 17 H 2.488371 0.000000 18 H 4.273370 2.468427 0.000000 19 H 4.924479 4.284282 2.486398 0.000000 20 H 4.284273 4.924475 4.215201 2.369196 0.000000 21 H 2.468422 4.273376 4.890187 4.215219 2.486400 22 H 3.847021 4.525764 4.218630 2.909967 1.748517 23 H 4.525686 3.846956 2.574601 1.748524 2.910006 21 22 23 21 H 0.000000 22 H 2.574631 0.000000 23 H 4.218599 2.283770 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758186 0.694387 -0.974437 2 6 0 -0.758165 -0.694447 -0.974404 3 1 0 -0.505746 1.345210 -1.794932 4 1 0 -0.505799 -1.345267 -1.794931 5 6 0 -2.400367 -0.000005 0.420127 6 1 0 -2.194706 -0.000001 1.499427 7 1 0 -3.484292 0.000003 0.244288 8 8 0 -1.813718 -1.148059 -0.186716 9 8 0 -1.813701 1.148037 -0.186733 10 6 0 2.110565 0.703979 -0.723688 11 6 0 2.110570 -0.704071 -0.723615 12 6 0 1.194034 -1.364928 0.079543 13 6 0 0.787472 -0.779136 1.416258 14 6 0 0.787442 0.779289 1.416171 15 6 0 1.194053 1.364932 0.079415 16 1 0 2.650930 1.244100 -1.498737 17 1 0 2.650952 -1.244271 -1.498596 18 1 0 1.089050 -2.445102 -0.011452 19 1 0 -0.186791 -1.184522 1.710566 20 1 0 -0.186850 1.184674 1.710385 21 1 0 1.089007 2.445085 -0.011747 22 1 0 1.499500 1.142017 2.170508 23 1 0 1.499591 -1.141752 2.170590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093554 1.0139429 0.9497328 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 650.6368914406 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 -0.000027 -0.002099 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) = -500.488665638 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000279035 -0.000245747 0.000054602 2 6 -0.000287152 0.000247287 0.000053171 3 1 0.000048922 0.000006501 0.000044644 4 1 0.000053515 -0.000007123 0.000048043 5 6 -0.000088710 -0.000000452 -0.000593856 6 1 0.000192028 0.000000858 -0.000107521 7 1 0.000069068 -0.000000102 -0.000028373 8 8 -0.000161858 0.000155113 0.000205906 9 8 -0.000161268 -0.000158186 0.000203546 10 6 -0.000038110 0.000066470 0.000006524 11 6 -0.000041528 -0.000064443 0.000007569 12 6 0.000355123 0.000045061 -0.000024135 13 6 -0.000002089 0.000013807 0.000011474 14 6 -0.000000345 -0.000014000 0.000015657 15 6 0.000350016 -0.000044760 -0.000027019 16 1 0.000016181 0.000007340 0.000025012 17 1 0.000015748 -0.000007410 0.000024441 18 1 -0.000036838 0.000006402 0.000010623 19 1 -0.000009155 0.000088943 0.000077018 20 1 -0.000008441 -0.000089219 0.000075865 21 1 -0.000032922 -0.000005854 0.000013342 22 1 0.000023789 -0.000003837 -0.000048310 23 1 0.000023060 0.000003351 -0.000048222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593856 RMS 0.000131970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319446 RMS 0.000061477 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 --- -0.04203 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01499 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02509 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04724 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08324 0.08866 0.09322 0.11184 Eigenvalues --- 0.11770 0.12150 0.12712 0.15476 0.16218 Eigenvalues --- 0.16905 0.18873 0.22982 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28223 0.29809 0.30383 Eigenvalues --- 0.30981 0.32067 0.33283 0.33973 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40704 0.40972 0.43203 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56373 -0.56318 0.17297 -0.17282 -0.14699 D23 R1 D3 D7 D55 1 0.14685 0.13292 0.11391 -0.11383 0.10519 RFO step: Lambda0=2.387257565D-06 Lambda=-7.88741369D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186284 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R2 2.03574 -0.00002 0.00000 0.00003 0.00003 2.03578 R3 2.63235 -0.00001 0.00000 -0.00014 -0.00014 2.63221 R4 4.37971 0.00024 0.00000 -0.00270 -0.00269 4.37702 R5 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03577 R6 2.63236 -0.00001 0.00000 -0.00021 -0.00020 2.63216 R7 4.37970 0.00023 0.00000 -0.00209 -0.00209 4.37761 R8 2.07628 0.00007 0.00000 -0.00013 -0.00013 2.07615 R9 2.07510 -0.00006 0.00000 -0.00016 -0.00016 2.07493 R10 2.69274 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R11 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R12 4.42349 0.00003 0.00000 0.01182 0.01182 4.43531 R13 4.42351 0.00003 0.00000 0.01170 0.01171 4.43522 R14 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R15 2.61973 -0.00006 0.00000 0.00045 0.00045 2.62017 R16 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R17 2.61973 -0.00006 0.00000 0.00041 0.00041 2.62014 R18 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R19 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86320 R20 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R21 2.94500 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R22 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R23 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R24 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R25 2.07022 0.00002 0.00000 0.00002 0.00002 2.07024 R26 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R27 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 A1 2.21950 0.00003 0.00000 -0.00108 -0.00108 2.21842 A2 1.90251 -0.00002 0.00000 -0.00030 -0.00030 1.90221 A3 1.86429 -0.00002 0.00000 0.00003 0.00003 1.86432 A4 1.99491 -0.00001 0.00000 -0.00019 -0.00020 1.99471 A5 1.54494 -0.00007 0.00000 -0.00018 -0.00018 1.54476 A6 1.86181 0.00011 0.00000 0.00302 0.00302 1.86482 A7 2.21946 0.00003 0.00000 -0.00095 -0.00095 2.21851 A8 1.90249 -0.00002 0.00000 -0.00022 -0.00022 1.90226 A9 1.86431 -0.00001 0.00000 -0.00012 -0.00012 1.86419 A10 1.99488 -0.00001 0.00000 -0.00012 -0.00012 1.99476 A11 1.54506 -0.00007 0.00000 -0.00045 -0.00045 1.54461 A12 1.86182 0.00011 0.00000 0.00299 0.00299 1.86481 A13 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A14 1.91908 -0.00013 0.00000 -0.00110 -0.00110 1.91798 A15 1.91908 -0.00013 0.00000 -0.00109 -0.00109 1.91800 A16 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A17 1.91580 -0.00001 0.00000 0.00038 0.00038 1.91618 A18 1.87365 0.00017 0.00000 0.00067 0.00066 1.87432 A19 1.82262 0.00011 0.00000 0.00098 0.00097 1.82359 A20 1.82254 0.00011 0.00000 0.00108 0.00108 1.82361 A21 1.06123 -0.00005 0.00000 -0.00405 -0.00404 1.05718 A22 1.86547 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A23 1.86546 -0.00006 0.00000 0.00000 0.00001 1.86547 A24 2.06775 -0.00002 0.00000 -0.00025 -0.00025 2.06750 A25 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A26 2.09925 0.00001 0.00000 0.00010 0.00010 2.09935 A27 2.06773 -0.00002 0.00000 -0.00019 -0.00019 2.06754 A28 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A29 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A30 1.72695 0.00007 0.00000 0.00041 0.00041 1.72736 A31 1.63417 -0.00006 0.00000 0.00075 0.00075 1.63492 A32 1.73933 -0.00002 0.00000 0.00044 0.00044 1.73977 A33 2.09933 0.00002 0.00000 -0.00029 -0.00029 2.09904 A34 2.08075 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A35 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A36 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A37 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A38 1.87985 -0.00001 0.00000 -0.00019 -0.00019 1.87967 A39 1.94985 -0.00001 0.00000 -0.00081 -0.00081 1.94903 A40 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A41 1.84396 0.00003 0.00000 0.00035 0.00035 1.84432 A42 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A43 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A44 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A45 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A46 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A47 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A48 1.72696 0.00007 0.00000 0.00052 0.00052 1.72747 A49 1.63413 -0.00007 0.00000 0.00091 0.00091 1.63505 A50 1.73924 -0.00002 0.00000 0.00050 0.00050 1.73974 A51 2.09936 0.00002 0.00000 -0.00036 -0.00037 2.09899 A52 2.08076 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A53 2.01680 -0.00001 0.00000 -0.00043 -0.00043 2.01637 A54 2.15480 0.00002 0.00000 0.00107 0.00106 2.15586 A55 2.15480 0.00002 0.00000 0.00108 0.00107 2.15586 D1 -0.00012 0.00000 0.00000 0.00038 0.00038 0.00025 D2 -2.51037 0.00001 0.00000 0.00255 0.00255 -2.50781 D3 1.76734 -0.00010 0.00000 -0.00077 -0.00077 1.76657 D4 2.51029 -0.00001 0.00000 -0.00229 -0.00229 2.50799 D5 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D6 -2.00544 -0.00011 0.00000 -0.00344 -0.00344 -2.00887 D7 -1.76742 0.00010 0.00000 0.00110 0.00110 -1.76633 D8 2.00552 0.00011 0.00000 0.00327 0.00327 2.00879 D9 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D10 0.09949 -0.00005 0.00000 -0.00038 -0.00038 0.09911 D11 2.69898 -0.00004 0.00000 -0.00302 -0.00302 2.69596 D12 -1.90759 -0.00008 0.00000 -0.00183 -0.00184 -1.90942 D13 0.98629 0.00000 0.00000 0.00010 0.00010 0.98639 D14 -1.13313 -0.00002 0.00000 0.00018 0.00018 -1.13295 D15 3.11336 0.00001 0.00000 0.00034 0.00034 3.11371 D16 -1.25777 0.00000 0.00000 0.00131 0.00131 -1.25645 D17 2.90600 -0.00002 0.00000 0.00139 0.00140 2.90739 D18 0.86930 0.00001 0.00000 0.00155 0.00156 0.87086 D19 3.01901 0.00002 0.00000 0.00124 0.00124 3.02025 D20 0.89959 0.00000 0.00000 0.00132 0.00132 0.90091 D21 -1.13711 0.00003 0.00000 0.00148 0.00148 -1.13562 D22 -0.09957 0.00005 0.00000 0.00057 0.00056 -0.09900 D23 -2.69890 0.00004 0.00000 0.00276 0.00276 -2.69614 D24 1.90753 0.00008 0.00000 0.00187 0.00187 1.90940 D25 -0.98636 0.00000 0.00000 0.00001 0.00001 -0.98636 D26 1.13304 0.00002 0.00000 -0.00005 -0.00005 1.13299 D27 -3.11345 -0.00001 0.00000 -0.00022 -0.00022 -3.11366 D28 1.25770 0.00000 0.00000 -0.00120 -0.00120 1.25650 D29 -2.90608 0.00002 0.00000 -0.00126 -0.00126 -2.90734 D30 -0.86939 -0.00001 0.00000 -0.00142 -0.00142 -0.87081 D31 -3.01906 -0.00002 0.00000 -0.00114 -0.00114 -3.02020 D32 -0.89966 0.00000 0.00000 -0.00120 -0.00120 -0.90086 D33 1.13704 -0.00003 0.00000 -0.00136 -0.00136 1.13568 D34 2.59181 0.00001 0.00000 0.00190 0.00190 2.59371 D35 -2.59173 -0.00001 0.00000 -0.00200 -0.00200 -2.59373 D36 0.47992 0.00003 0.00000 0.00166 0.00166 0.48158 D37 1.57957 0.00001 0.00000 -0.00224 -0.00224 1.57733 D38 -1.57949 -0.00001 0.00000 0.00217 0.00217 -1.57732 D39 -0.47984 -0.00003 0.00000 -0.00174 -0.00173 -0.48157 D40 -1.92802 0.00007 0.00000 0.00082 0.00082 -1.92720 D41 2.24080 0.00002 0.00000 0.00034 0.00034 2.24115 D42 0.15929 -0.00006 0.00000 -0.00071 -0.00071 0.15858 D43 1.92805 -0.00007 0.00000 -0.00090 -0.00090 1.92714 D44 -2.24078 -0.00002 0.00000 -0.00040 -0.00040 -2.24118 D45 -0.15926 0.00006 0.00000 0.00064 0.00064 -0.15862 D46 1.27591 0.00002 0.00000 -0.00498 -0.00498 1.27093 D47 -0.44633 -0.00004 0.00000 -0.00501 -0.00501 -0.45134 D48 -1.27609 -0.00002 0.00000 0.00529 0.00529 -1.27079 D49 0.44629 0.00004 0.00000 0.00514 0.00514 0.45143 D50 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D51 2.89924 0.00001 0.00000 0.00071 0.00071 2.89995 D52 -2.89920 -0.00001 0.00000 -0.00082 -0.00082 -2.90002 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.13895 0.00002 0.00000 0.00015 0.00015 -1.13880 D55 0.59876 -0.00001 0.00000 0.00146 0.00146 0.60022 D56 -2.99616 0.00000 0.00000 -0.00076 -0.00076 -2.99692 D57 1.75897 0.00003 0.00000 0.00090 0.00090 1.75987 D58 -2.78650 0.00000 0.00000 0.00221 0.00221 -2.78429 D59 -0.09824 0.00001 0.00000 0.00000 0.00000 -0.09824 D60 1.13893 -0.00002 0.00000 -0.00017 -0.00017 1.13876 D61 -0.59882 0.00001 0.00000 -0.00124 -0.00124 -0.60006 D62 2.99624 0.00000 0.00000 0.00060 0.00060 2.99684 D63 -1.75899 -0.00003 0.00000 -0.00101 -0.00101 -1.76000 D64 2.78645 0.00000 0.00000 -0.00208 -0.00208 2.78437 D65 0.09832 -0.00001 0.00000 -0.00023 -0.00023 0.09809 D66 -1.22285 -0.00005 0.00000 0.00025 0.00025 -1.22260 D67 0.95849 -0.00006 0.00000 -0.00047 -0.00047 0.95802 D68 2.95493 -0.00003 0.00000 0.00016 0.00016 2.95510 D69 0.56721 0.00000 0.00000 0.00114 0.00114 0.56835 D70 2.74856 -0.00001 0.00000 0.00042 0.00042 2.74897 D71 -1.53819 0.00002 0.00000 0.00105 0.00105 -1.53714 D72 -3.01202 0.00001 0.00000 -0.00055 -0.00055 -3.01257 D73 -0.83067 0.00000 0.00000 -0.00127 -0.00128 -0.83195 D74 1.16577 0.00002 0.00000 -0.00065 -0.00065 1.16512 D75 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00011 D76 2.15934 -0.00001 0.00000 0.00022 0.00022 2.15956 D77 -2.08978 0.00002 0.00000 0.00036 0.00036 -2.08942 D78 -2.15944 0.00001 0.00000 0.00012 0.00011 -2.15932 D79 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00012 D80 2.03402 0.00002 0.00000 0.00031 0.00031 2.03433 D81 2.08966 -0.00001 0.00000 0.00000 0.00000 2.08966 D82 -2.03413 -0.00002 0.00000 0.00005 0.00005 -2.03408 D83 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00013 D84 -1.77933 0.00005 0.00000 0.00523 0.00523 -1.77410 D85 0.41236 0.00004 0.00000 0.00488 0.00488 0.41724 D86 2.48440 0.00004 0.00000 0.00497 0.00497 2.48937 D87 1.22294 0.00005 0.00000 -0.00035 -0.00035 1.22258 D88 -0.56712 0.00000 0.00000 -0.00145 -0.00145 -0.56856 D89 3.01198 -0.00001 0.00000 0.00060 0.00060 3.01258 D90 -0.95841 0.00006 0.00000 0.00037 0.00037 -0.95804 D91 -2.74846 0.00001 0.00000 -0.00073 -0.00072 -2.74919 D92 0.83063 0.00001 0.00000 0.00132 0.00132 0.83196 D93 -2.95485 0.00003 0.00000 -0.00027 -0.00027 -2.95511 D94 1.53829 -0.00002 0.00000 -0.00136 -0.00136 1.53692 D95 -1.16580 -0.00002 0.00000 0.00068 0.00068 -1.16512 D96 -0.41228 -0.00004 0.00000 -0.00516 -0.00516 -0.41744 D97 1.77941 -0.00005 0.00000 -0.00550 -0.00550 1.77390 D98 -2.48431 -0.00004 0.00000 -0.00527 -0.00527 -2.48958 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009840 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-2.749996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675342 -0.898187 -0.002521 2 6 0 -0.675173 -2.287377 -0.002687 3 1 0 -0.396151 -0.248134 -0.814945 4 1 0 -0.395638 -2.937238 -0.815137 5 6 0 -2.365400 -1.593181 1.332399 6 1 0 -2.196644 -1.593267 2.418011 7 1 0 -3.442454 -1.593341 1.118918 8 8 0 -1.757689 -2.740884 0.747379 9 8 0 -1.758059 -0.445178 0.747604 10 6 0 2.183480 -0.888416 0.338981 11 6 0 2.183783 -2.296205 0.338882 12 6 0 1.241748 -2.957226 1.112223 13 6 0 0.793723 -2.371878 2.435962 14 6 0 0.793423 -0.813686 2.436080 15 6 0 1.241075 -0.227948 1.112374 16 1 0 2.748928 -0.347805 -0.417595 17 1 0 2.749470 -2.836462 -0.417771 18 1 0 1.140230 -4.037484 1.018285 19 1 0 -0.189451 -2.776647 2.699978 20 1 0 -0.189875 -0.409340 2.700274 21 1 0 1.139125 0.852288 1.018645 22 1 0 1.481856 -0.450681 3.211851 23 1 0 1.482196 -2.734734 3.211770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389190 0.000000 3 H 1.077287 2.212720 0.000000 4 H 2.212760 1.077281 2.689104 0.000000 5 C 2.263035 2.263013 3.209077 3.209106 0.000000 6 H 2.942189 2.942183 3.937405 3.937401 1.098650 7 H 3.065580 3.065539 3.850893 3.850937 1.098008 8 O 2.264808 1.392877 3.241673 2.082112 1.424354 9 O 1.392905 2.264791 2.082109 3.241715 1.424345 10 C 2.879163 3.200894 2.897585 3.490202 4.709127 11 C 3.200876 2.879302 3.490268 2.897602 4.709181 12 C 3.026141 2.316529 3.706193 2.529061 3.862721 13 C 3.205638 2.848123 4.061340 3.507685 3.435735 14 C 2.848015 3.205640 3.507720 4.061251 3.435678 15 C 2.316217 3.025989 2.528927 3.705992 3.862503 16 H 3.492968 3.957089 3.171646 4.092859 5.547052 17 H 3.957105 3.493131 4.092935 3.171713 5.547138 18 H 3.767431 2.720468 4.481113 2.632655 4.285175 19 H 3.326891 2.789213 4.334834 3.524818 2.829420 20 H 2.789221 3.326941 3.524954 4.334827 2.829394 21 H 2.720153 3.767266 2.632499 4.480933 4.284910 22 H 3.896916 4.284797 4.447810 5.091619 4.431594 23 H 4.284803 3.897063 5.091738 4.447836 4.431610 6 7 8 9 10 6 H 0.000000 7 H 1.799912 0.000000 8 O 2.073818 2.072035 0.000000 9 O 2.073819 2.072038 2.295706 0.000000 10 C 4.899456 5.723317 4.373927 3.987376 0.000000 11 C 4.899495 5.723375 3.987457 4.373955 1.407789 12 C 3.922756 4.878727 3.029280 3.929654 2.400986 13 C 3.090122 4.503989 3.081749 3.615843 2.920516 14 C 3.090077 4.503936 3.615796 3.081690 2.517076 15 C 3.922588 4.878502 3.929459 3.029035 1.386536 16 H 5.835282 6.499650 5.233888 4.656190 1.088301 17 H 5.835344 6.499745 4.656306 5.233943 2.165156 18 H 4.366711 5.194705 3.186298 4.623637 3.386215 19 H 2.347066 3.805521 2.504654 3.421702 3.843244 20 H 2.347015 3.805499 3.421687 2.504678 3.382016 21 H 4.366500 5.194423 4.623419 3.185995 2.140718 22 H 3.932817 5.471277 4.670472 4.070577 2.989527 23 H 3.932794 5.471288 4.070641 4.670486 3.486202 11 12 13 14 15 11 C 0.000000 12 C 1.386519 0.000000 13 C 2.517089 1.515138 0.000000 14 C 2.920481 2.558976 1.558193 0.000000 15 C 2.400974 2.729278 2.558993 1.515150 0.000000 16 H 2.165158 3.379499 4.007803 3.490631 2.151462 17 H 1.088302 2.151439 3.490641 4.007769 3.379489 18 H 2.140711 1.089076 2.214524 3.538827 3.812032 19 H 3.381988 2.145205 1.095524 2.211086 3.326072 20 H 3.843265 3.326135 2.211082 1.095522 2.145215 21 H 3.386207 3.812045 3.538833 2.214521 1.089077 22 H 3.486060 3.278545 2.183239 1.098878 2.124945 23 H 2.989652 2.124950 1.098880 2.183238 3.278655 16 17 18 19 20 16 H 0.000000 17 H 2.488657 0.000000 18 H 4.273569 2.468676 0.000000 19 H 4.924693 4.284996 2.487138 0.000000 20 H 4.285027 4.924721 4.214463 2.367307 0.000000 21 H 2.468699 4.273567 4.889772 4.214400 2.487132 22 H 3.845638 4.524705 4.218246 2.909536 1.748743 23 H 4.524857 3.845763 2.573999 1.748740 2.909451 21 22 23 21 H 0.000000 22 H 2.573975 0.000000 23 H 4.218320 2.284053 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758475 0.694704 -0.971678 2 6 0 -0.758510 -0.694487 -0.971887 3 1 0 -0.506437 1.344743 -1.792942 4 1 0 -0.506315 -1.344361 -1.793225 5 6 0 -2.403179 -0.000094 0.418836 6 1 0 -2.198317 -0.000239 1.498217 7 1 0 -3.486753 -0.000095 0.241389 8 8 0 -1.815477 -1.147864 -0.186155 9 8 0 -1.815513 1.147842 -0.185854 10 6 0 2.110146 0.704058 -0.725694 11 6 0 2.110245 -0.703731 -0.725842 12 6 0 1.194427 -1.364643 0.078464 13 6 0 0.790875 -0.779274 1.416422 14 6 0 0.790801 0.778919 1.416593 15 6 0 1.194148 1.364635 0.078712 16 1 0 2.650128 1.244614 -1.500690 17 1 0 2.650309 -1.244044 -1.500951 18 1 0 1.089679 -2.444884 -0.012066 19 1 0 -0.183006 -1.183912 1.713065 20 1 0 -0.183082 1.183395 1.713440 21 1 0 1.089284 2.444889 -0.011536 22 1 0 1.504772 1.141801 2.168986 23 1 0 1.504783 -1.142252 2.168831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100710 1.0129525 0.9488479 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 650.5597350107 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 -0.000082 -0.000343 -0.000015 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) = -500.488668693 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000058967 -0.000131356 -0.000037042 2 6 -0.000049012 0.000130590 -0.000031903 3 1 0.000023870 0.000017781 0.000032737 4 1 0.000022625 -0.000017987 0.000031000 5 6 -0.000095015 0.000000339 -0.000002100 6 1 0.000017086 -0.000000321 0.000010713 7 1 0.000002943 0.000000504 -0.000014829 8 8 0.000011267 -0.000069898 -0.000020966 9 8 0.000013250 0.000070100 -0.000020481 10 6 -0.000035792 0.000053633 0.000006164 11 6 -0.000029884 -0.000052192 0.000004450 12 6 0.000100309 0.000008865 0.000021965 13 6 -0.000006403 -0.000001836 -0.000035544 14 6 -0.000006495 0.000002959 -0.000036898 15 6 0.000107752 -0.000011473 0.000023869 16 1 0.000004617 0.000004519 0.000007820 17 1 0.000004760 -0.000004271 0.000008026 18 1 -0.000027715 0.000005736 -0.000013800 19 1 0.000002989 0.000009962 0.000046695 20 1 0.000002622 -0.000009827 0.000047242 21 1 -0.000028988 -0.000005955 -0.000014433 22 1 0.000012207 0.000000367 -0.000006228 23 1 0.000011971 -0.000000239 -0.000006456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131356 RMS 0.000039513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049910 RMS 0.000012899 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 --- -0.04020 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01441 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04104 0.04285 0.04724 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05481 0.06161 0.06462 Eigenvalues --- 0.08225 0.08320 0.08874 0.09329 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16191 Eigenvalues --- 0.16905 0.18889 0.23026 0.23905 0.25515 Eigenvalues --- 0.26023 0.27566 0.28223 0.29801 0.30383 Eigenvalues --- 0.30980 0.32065 0.33287 0.33984 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40705 0.40979 0.43197 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 -0.56762 -0.56591 -0.16940 0.16879 0.14613 D11 R1 D7 D3 D61 1 -0.14551 0.13200 -0.11828 0.11735 -0.10500 RFO step: Lambda0=2.259879245D-07 Lambda=-9.75700326D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115582 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R2 2.03578 -0.00001 0.00000 -0.00006 -0.00006 2.03572 R3 2.63221 0.00002 0.00000 -0.00010 -0.00010 2.63211 R4 4.37702 0.00004 0.00000 -0.00026 -0.00026 4.37675 R5 2.03577 -0.00001 0.00000 0.00001 0.00001 2.03577 R6 2.63216 0.00002 0.00000 0.00020 0.00020 2.63235 R7 4.37761 0.00004 0.00000 -0.00306 -0.00306 4.37455 R8 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R9 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R10 2.69164 0.00003 0.00000 0.00028 0.00028 2.69192 R11 2.69162 0.00003 0.00000 0.00038 0.00038 2.69200 R12 4.43531 0.00001 0.00000 0.00838 0.00838 4.44370 R13 4.43522 0.00001 0.00000 0.00834 0.00834 4.44355 R14 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R15 2.62017 -0.00004 0.00000 0.00009 0.00009 2.62026 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62014 -0.00004 0.00000 0.00026 0.00026 2.62040 R18 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R19 2.86320 -0.00001 0.00000 0.00000 0.00000 2.86320 R20 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R21 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R22 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R23 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R24 2.86322 -0.00001 0.00000 -0.00012 -0.00012 2.86310 R25 2.07024 0.00002 0.00000 0.00005 0.00005 2.07028 R26 2.07658 0.00000 0.00000 0.00004 0.00004 2.07661 R27 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 A1 2.21842 0.00001 0.00000 0.00021 0.00021 2.21864 A2 1.90221 0.00002 0.00000 0.00024 0.00023 1.90245 A3 1.86432 0.00000 0.00000 -0.00025 -0.00025 1.86407 A4 1.99471 -0.00002 0.00000 -0.00006 -0.00006 1.99465 A5 1.54476 -0.00002 0.00000 -0.00095 -0.00095 1.54380 A6 1.86482 0.00000 0.00000 0.00066 0.00066 1.86548 A7 2.21851 0.00001 0.00000 -0.00025 -0.00025 2.21826 A8 1.90226 0.00002 0.00000 -0.00006 -0.00006 1.90221 A9 1.86419 0.00000 0.00000 0.00037 0.00037 1.86456 A10 1.99476 -0.00002 0.00000 -0.00035 -0.00035 1.99441 A11 1.54461 -0.00002 0.00000 -0.00007 -0.00007 1.54454 A12 1.86481 0.00000 0.00000 0.00081 0.00081 1.86562 A13 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A14 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91794 A15 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91786 A16 1.91616 0.00000 0.00000 0.00001 0.00001 1.91618 A17 1.91618 0.00000 0.00000 -0.00006 -0.00006 1.91612 A18 1.87432 0.00000 0.00000 0.00000 0.00000 1.87431 A19 1.82359 0.00001 0.00000 -0.00003 -0.00004 1.82355 A20 1.82361 0.00001 0.00000 -0.00017 -0.00017 1.82345 A21 1.05718 -0.00001 0.00000 -0.00235 -0.00235 1.05483 A22 1.86546 -0.00001 0.00000 0.00003 0.00003 1.86549 A23 1.86547 -0.00001 0.00000 -0.00002 -0.00002 1.86544 A24 2.06750 0.00000 0.00000 -0.00001 -0.00001 2.06749 A25 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A26 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A27 2.06754 0.00000 0.00000 -0.00022 -0.00022 2.06732 A28 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A29 2.09934 0.00000 0.00000 0.00009 0.00009 2.09942 A30 1.72736 0.00000 0.00000 0.00023 0.00023 1.72759 A31 1.63492 0.00000 0.00000 0.00121 0.00121 1.63613 A32 1.73977 -0.00001 0.00000 -0.00049 -0.00049 1.73928 A33 2.09904 0.00000 0.00000 -0.00048 -0.00048 2.09856 A34 2.08072 0.00000 0.00000 0.00010 0.00010 2.08082 A35 2.01640 0.00000 0.00000 -0.00003 -0.00003 2.01636 A36 1.96758 0.00000 0.00000 -0.00004 -0.00004 1.96754 A37 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A38 1.87967 -0.00001 0.00000 -0.00030 -0.00030 1.87936 A39 1.94903 -0.00001 0.00000 -0.00015 -0.00015 1.94888 A40 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A41 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84428 A42 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A43 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A44 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A45 1.91048 0.00001 0.00000 0.00062 0.00063 1.91110 A46 1.87965 -0.00001 0.00000 -0.00020 -0.00020 1.87945 A47 1.84433 0.00000 0.00000 -0.00011 -0.00011 1.84422 A48 1.72747 0.00000 0.00000 -0.00033 -0.00033 1.72715 A49 1.63505 0.00000 0.00000 0.00060 0.00060 1.63565 A50 1.73974 -0.00001 0.00000 -0.00049 -0.00049 1.73925 A51 2.09899 0.00000 0.00000 -0.00019 -0.00019 2.09880 A52 2.08071 0.00000 0.00000 0.00019 0.00019 2.08090 A53 2.01637 0.00000 0.00000 0.00009 0.00009 2.01647 A54 2.15586 0.00001 0.00000 -0.00007 -0.00008 2.15578 A55 2.15586 0.00001 0.00000 0.00008 0.00008 2.15594 D1 0.00025 0.00000 0.00000 -0.00146 -0.00146 -0.00121 D2 -2.50781 -0.00001 0.00000 -0.00025 -0.00025 -2.50806 D3 1.76657 -0.00002 0.00000 -0.00136 -0.00136 1.76521 D4 2.50799 0.00001 0.00000 -0.00083 -0.00083 2.50716 D5 -0.00007 0.00000 0.00000 0.00038 0.00038 0.00031 D6 -2.00887 -0.00001 0.00000 -0.00073 -0.00073 -2.00960 D7 -1.76633 0.00002 0.00000 -0.00008 -0.00008 -1.76640 D8 2.00879 0.00001 0.00000 0.00113 0.00113 2.00992 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 0.09911 0.00000 0.00000 -0.00090 -0.00090 0.09821 D11 2.69596 0.00002 0.00000 -0.00027 -0.00027 2.69569 D12 -1.90942 -0.00001 0.00000 -0.00106 -0.00106 -1.91049 D13 0.98639 0.00000 0.00000 0.00007 0.00007 0.98646 D14 -1.13295 0.00000 0.00000 0.00019 0.00019 -1.13276 D15 3.11371 0.00000 0.00000 0.00004 0.00004 3.11374 D16 -1.25645 0.00000 0.00000 0.00025 0.00025 -1.25621 D17 2.90739 -0.00001 0.00000 0.00036 0.00036 2.90776 D18 0.87086 -0.00001 0.00000 0.00021 0.00021 0.87107 D19 3.02025 0.00002 0.00000 0.00054 0.00054 3.02079 D20 0.90091 0.00002 0.00000 0.00066 0.00066 0.90157 D21 -1.13562 0.00002 0.00000 0.00051 0.00051 -1.13512 D22 -0.09900 0.00000 0.00000 0.00030 0.00030 -0.09871 D23 -2.69614 -0.00002 0.00000 0.00131 0.00131 -2.69483 D24 1.90940 0.00001 0.00000 0.00112 0.00112 1.91052 D25 -0.98636 0.00000 0.00000 -0.00018 -0.00018 -0.98654 D26 1.13299 0.00000 0.00000 -0.00037 -0.00037 1.13262 D27 -3.11366 0.00000 0.00000 -0.00021 -0.00021 -3.11387 D28 1.25650 0.00000 0.00000 -0.00040 -0.00040 1.25610 D29 -2.90734 0.00001 0.00000 -0.00058 -0.00058 -2.90792 D30 -0.87081 0.00001 0.00000 -0.00042 -0.00042 -0.87123 D31 -3.02020 -0.00002 0.00000 -0.00069 -0.00070 -3.02090 D32 -0.90086 -0.00002 0.00000 -0.00088 -0.00088 -0.90173 D33 1.13568 -0.00002 0.00000 -0.00072 -0.00072 1.13496 D34 2.59371 0.00000 0.00000 0.00130 0.00130 2.59501 D35 -2.59373 0.00000 0.00000 -0.00119 -0.00119 -2.59492 D36 0.48158 -0.00001 0.00000 0.00117 0.00117 0.48275 D37 1.57733 -0.00001 0.00000 -0.00132 -0.00131 1.57601 D38 -1.57732 0.00001 0.00000 0.00128 0.00128 -1.57604 D39 -0.48157 0.00001 0.00000 -0.00121 -0.00121 -0.48278 D40 -1.92720 0.00002 0.00000 -0.00066 -0.00066 -1.92786 D41 2.24115 0.00000 0.00000 -0.00092 -0.00092 2.24023 D42 0.15858 0.00000 0.00000 -0.00085 -0.00085 0.15773 D43 1.92714 -0.00002 0.00000 0.00095 0.00095 1.92810 D44 -2.24118 0.00000 0.00000 0.00110 0.00110 -2.24008 D45 -0.15862 0.00000 0.00000 0.00108 0.00108 -0.15754 D46 1.27093 -0.00001 0.00000 -0.00440 -0.00440 1.26652 D47 -0.45134 -0.00001 0.00000 -0.00382 -0.00382 -0.45516 D48 -1.27079 0.00001 0.00000 0.00374 0.00374 -1.26706 D49 0.45143 0.00001 0.00000 0.00338 0.00337 0.45481 D50 -0.00007 0.00000 0.00000 0.00037 0.00037 0.00030 D51 2.89995 0.00000 0.00000 0.00024 0.00024 2.90019 D52 -2.90002 0.00000 0.00000 0.00013 0.00013 -2.89989 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.13880 0.00000 0.00000 0.00006 0.00006 -1.13874 D55 0.60022 0.00000 0.00000 0.00052 0.00052 0.60074 D56 -2.99692 0.00001 0.00000 0.00079 0.00079 -2.99613 D57 1.75987 0.00000 0.00000 0.00032 0.00032 1.76019 D58 -2.78429 0.00000 0.00000 0.00078 0.00078 -2.78351 D59 -0.09824 0.00001 0.00000 0.00104 0.00104 -0.09720 D60 1.13876 0.00000 0.00000 0.00008 0.00008 1.13884 D61 -0.60006 0.00000 0.00000 -0.00137 -0.00137 -0.60143 D62 2.99684 -0.00001 0.00000 -0.00033 -0.00033 2.99651 D63 -1.76000 0.00000 0.00000 0.00021 0.00021 -1.75978 D64 2.78437 0.00000 0.00000 -0.00124 -0.00124 2.78313 D65 0.09809 -0.00001 0.00000 -0.00020 -0.00020 0.09789 D66 -1.22260 0.00000 0.00000 0.00058 0.00058 -1.22202 D67 0.95802 0.00000 0.00000 0.00083 0.00083 0.95885 D68 2.95510 0.00000 0.00000 0.00094 0.00094 2.95603 D69 0.56835 0.00000 0.00000 0.00149 0.00149 0.56984 D70 2.74897 0.00000 0.00000 0.00175 0.00175 2.75072 D71 -1.53714 0.00000 0.00000 0.00186 0.00186 -1.53528 D72 -3.01257 0.00001 0.00000 0.00053 0.00053 -3.01204 D73 -0.83195 0.00001 0.00000 0.00078 0.00078 -0.83117 D74 1.16512 0.00001 0.00000 0.00089 0.00089 1.16601 D75 0.00011 0.00000 0.00000 -0.00063 -0.00063 -0.00052 D76 2.15956 0.00001 0.00000 0.00004 0.00004 2.15959 D77 -2.08942 0.00001 0.00000 -0.00025 -0.00025 -2.08966 D78 -2.15932 -0.00001 0.00000 -0.00132 -0.00132 -2.16064 D79 0.00012 0.00000 0.00000 -0.00065 -0.00065 -0.00053 D80 2.03433 0.00000 0.00000 -0.00093 -0.00093 2.03340 D81 2.08966 -0.00001 0.00000 -0.00111 -0.00111 2.08855 D82 -2.03408 0.00000 0.00000 -0.00044 -0.00044 -2.03452 D83 0.00013 0.00000 0.00000 -0.00073 -0.00073 -0.00060 D84 -1.77410 0.00001 0.00000 0.00376 0.00376 -1.77034 D85 0.41724 0.00001 0.00000 0.00407 0.00407 0.42130 D86 2.48937 0.00001 0.00000 0.00384 0.00383 2.49320 D87 1.22258 0.00000 0.00000 -0.00038 -0.00038 1.22221 D88 -0.56856 0.00000 0.00000 -0.00032 -0.00032 -0.56888 D89 3.01258 -0.00001 0.00000 -0.00060 -0.00060 3.01197 D90 -0.95804 0.00000 0.00000 -0.00062 -0.00062 -0.95866 D91 -2.74919 0.00000 0.00000 -0.00057 -0.00057 -2.74975 D92 0.83196 -0.00001 0.00000 -0.00085 -0.00085 0.83110 D93 -2.95511 0.00000 0.00000 -0.00071 -0.00071 -2.95583 D94 1.53692 0.00000 0.00000 -0.00065 -0.00065 1.53627 D95 -1.16512 -0.00001 0.00000 -0.00094 -0.00094 -1.16606 D96 -0.41744 -0.00001 0.00000 -0.00307 -0.00307 -0.42051 D97 1.77390 -0.00001 0.00000 -0.00280 -0.00280 1.77110 D98 -2.48958 -0.00001 0.00000 -0.00279 -0.00279 -2.49237 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006304 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-3.748522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675308 -0.898304 -0.002009 2 6 0 -0.674735 -2.287521 -0.001943 3 1 0 -0.395316 -0.248140 -0.814027 4 1 0 -0.395098 -2.937226 -0.814489 5 6 0 -2.366923 -1.593376 1.331069 6 1 0 -2.199952 -1.593341 2.416966 7 1 0 -3.443572 -1.593584 1.115582 8 8 0 -1.757995 -2.741179 0.747148 9 8 0 -1.758524 -0.445194 0.747241 10 6 0 2.183137 -0.888460 0.338799 11 6 0 2.183255 -2.296216 0.338595 12 6 0 1.240912 -2.956973 1.112035 13 6 0 0.794794 -2.371733 2.436468 14 6 0 0.794489 -0.813575 2.436645 15 6 0 1.241051 -0.227920 1.112606 16 1 0 2.748553 -0.347800 -0.417768 17 1 0 2.748751 -2.836582 -0.418112 18 1 0 1.138785 -4.037160 1.018009 19 1 0 -0.187879 -2.776365 2.702586 20 1 0 -0.188490 -0.409367 2.702334 21 1 0 1.138539 0.852230 1.018610 22 1 0 1.483893 -0.450717 3.211648 23 1 0 1.484794 -2.734508 3.210965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389216 0.000000 3 H 1.077257 2.212832 0.000000 4 H 2.212655 1.077286 2.689085 0.000000 5 C 2.263135 2.263241 3.209101 3.208963 0.000000 6 H 2.942627 2.942668 3.937714 3.937744 1.098659 7 H 3.065242 3.065432 3.850386 3.850161 1.098002 8 O 2.264869 1.392981 3.241820 2.081978 1.424503 9 O 1.392854 2.264960 2.082000 3.241629 1.424545 10 C 2.878708 3.200142 2.896108 3.489243 4.710048 11 C 3.200242 2.878219 3.488865 2.896273 4.709894 12 C 3.025080 2.314912 3.704691 2.527532 3.863139 13 C 3.205988 2.848237 4.061000 3.507755 3.438633 14 C 2.848599 3.205908 3.507452 4.061389 3.438737 15 C 2.316078 3.025626 2.527850 3.705539 3.863894 16 H 3.492669 3.956555 3.170310 4.092072 5.547791 17 H 3.956544 3.492122 4.091691 3.170336 5.547550 18 H 3.766137 2.718528 4.479564 2.630723 4.284865 19 H 3.328593 2.791142 4.336072 3.526845 2.833506 20 H 2.790972 3.328214 3.526126 4.335989 2.833340 21 H 2.719572 3.766633 2.630986 4.480208 4.285660 22 H 3.897445 4.284937 4.447305 5.091474 4.435203 23 H 4.284961 3.896940 5.090914 4.447401 4.435303 6 7 8 9 10 6 H 0.000000 7 H 1.800053 0.000000 8 O 2.073922 2.072170 0.000000 9 O 2.073905 2.072164 2.295985 0.000000 10 C 4.901745 5.723675 4.373995 3.987481 0.000000 11 C 4.901649 5.723511 3.987274 4.373888 1.407756 12 C 3.924523 4.878856 3.028721 3.929214 2.400922 13 C 3.094314 4.507106 3.083346 3.617246 2.920241 14 C 3.094365 4.507192 3.617351 3.083450 2.516924 15 C 3.925077 4.879625 3.929925 3.029546 1.386584 16 H 5.837361 6.499658 5.233953 4.656229 1.088302 17 H 5.837206 6.499394 4.655930 5.233766 2.165182 18 H 4.367665 5.194091 3.185006 4.622763 3.386194 19 H 2.351503 3.810130 2.508035 3.424129 3.843617 20 H 2.351427 3.809949 3.423952 2.507724 3.382372 21 H 4.368265 5.194916 4.623438 3.185894 2.140871 22 H 3.937997 5.475358 4.672238 4.072665 2.988949 23 H 3.938280 5.475503 4.072606 4.672259 3.484955 11 12 13 14 15 11 C 0.000000 12 C 1.386657 0.000000 13 C 2.516862 1.515140 0.000000 14 C 2.920395 2.558914 1.558158 0.000000 15 C 2.400977 2.729053 2.558845 1.515087 0.000000 16 H 2.165173 3.379506 4.007510 3.490413 2.151506 17 H 1.088295 2.151609 3.490366 4.007660 3.379552 18 H 2.140889 1.089071 2.214498 3.538724 3.811787 19 H 3.382494 2.145673 1.095533 2.210954 3.326327 20 H 3.843518 3.326039 2.210975 1.095546 2.145634 21 H 3.386231 3.811723 3.538703 2.214520 1.089067 22 H 3.485600 3.278525 2.183132 1.098897 2.124756 23 H 2.988387 2.124729 1.098887 2.183135 3.278034 16 17 18 19 20 16 H 0.000000 17 H 2.488782 0.000000 18 H 4.273662 2.468973 0.000000 19 H 4.925156 4.285577 2.487456 0.000000 20 H 4.285446 4.925032 4.214201 2.366999 0.000000 21 H 2.468886 4.273673 4.889390 4.214482 2.487480 22 H 3.844816 4.524088 4.218261 2.909056 1.748706 23 H 4.523401 3.844243 2.574040 1.748724 2.909444 21 22 23 21 H 0.000000 22 H 2.574171 0.000000 23 H 4.217938 2.283791 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758597 0.694203 -0.971230 2 6 0 -0.758428 -0.695013 -0.970474 3 1 0 -0.505970 1.343874 -1.792563 4 1 0 -0.506556 -1.345211 -1.791661 5 6 0 -2.404475 0.000323 0.418517 6 1 0 -2.200962 0.000849 1.498162 7 1 0 -3.487782 0.000341 0.239478 8 8 0 -1.815931 -1.147961 -0.185031 9 8 0 -1.815784 1.148025 -0.186091 10 6 0 2.109723 0.703331 -0.727061 11 6 0 2.109421 -0.704425 -0.726551 12 6 0 1.193516 -1.364502 0.078580 13 6 0 0.792508 -0.778462 1.417010 14 6 0 0.792666 0.779696 1.416403 15 6 0 1.194474 1.364551 0.077753 16 1 0 2.649449 1.243438 -1.502549 17 1 0 2.648906 -1.245344 -1.501631 18 1 0 1.087958 -2.444705 -0.011396 19 1 0 -0.180745 -1.182657 1.716338 20 1 0 -0.180670 1.184341 1.714900 21 1 0 1.089166 2.444685 -0.013282 22 1 0 1.507932 1.142727 2.167520 23 1 0 1.508140 -1.141064 2.167972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100581 1.0126932 0.9486264 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 650.5227313283 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 0.000275 -0.000190 0.000065 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) = -500.488668952 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 0.000029609 0.000031817 0.000023552 2 6 -0.000024676 -0.000027487 0.000004854 3 1 -0.000009098 0.000002085 -0.000007245 4 1 0.000004169 -0.000002222 0.000004337 5 6 0.000043530 -0.000001688 -0.000039054 6 1 0.000010687 0.000000034 -0.000003757 7 1 0.000001154 -0.000002027 -0.000003346 8 8 -0.000008005 0.000049561 0.000018837 9 8 -0.000019751 -0.000051685 0.000014824 10 6 0.000016944 -0.000013672 -0.000007240 11 6 -0.000013754 0.000008842 -0.000000263 12 6 0.000006797 0.000013955 0.000003227 13 6 0.000006239 -0.000007233 0.000006032 14 6 0.000007182 0.000004467 0.000017845 15 6 -0.000030293 -0.000004041 -0.000006676 16 1 0.000000542 -0.000001394 -0.000000252 17 1 -0.000000732 0.000000306 -0.000001664 18 1 -0.000002774 0.000000605 -0.000007254 19 1 -0.000011977 -0.000005614 -0.000007320 20 1 -0.000006571 0.000004858 -0.000010824 21 1 0.000007496 0.000001244 -0.000000978 22 1 -0.000003745 -0.000001678 0.000000589 23 1 -0.000002971 0.000000968 0.000001775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051685 RMS 0.000015625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044367 RMS 0.000006244 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 --- -0.03927 0.00056 0.00118 0.00209 0.00368 Eigenvalues --- 0.00513 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02901 0.03108 0.03312 0.03319 0.03727 Eigenvalues --- 0.04110 0.04285 0.04724 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06153 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09336 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16202 Eigenvalues --- 0.16906 0.18891 0.23008 0.23906 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30383 Eigenvalues --- 0.30979 0.32067 0.33288 0.33983 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40706 0.40978 0.43198 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 -0.56735 -0.56288 -0.17221 0.17084 0.14890 D11 R1 D7 D3 D61 1 -0.14752 0.13147 -0.11643 0.11468 -0.10655 RFO step: Lambda0=1.046894894D-08 Lambda=-1.44945654D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047868 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R2 2.03572 0.00000 0.00000 0.00008 0.00008 2.03580 R3 2.63211 -0.00001 0.00000 0.00031 0.00031 2.63243 R4 4.37675 -0.00001 0.00000 -0.00306 -0.00306 4.37369 R5 2.03577 0.00000 0.00000 -0.00008 -0.00008 2.03569 R6 2.63235 -0.00002 0.00000 -0.00039 -0.00039 2.63196 R7 4.37455 -0.00001 0.00000 0.00345 0.00345 4.37800 R8 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 R9 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R10 2.69192 -0.00004 0.00000 -0.00004 -0.00005 2.69188 R11 2.69200 -0.00004 0.00000 -0.00027 -0.00028 2.69172 R12 4.44370 -0.00001 0.00000 -0.00101 -0.00101 4.44269 R13 4.44355 0.00000 0.00000 -0.00068 -0.00068 4.44287 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.62026 0.00001 0.00000 0.00017 0.00017 2.62043 R16 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R17 2.62040 0.00000 0.00000 -0.00023 -0.00023 2.62017 R18 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R19 2.86320 0.00000 0.00000 -0.00013 -0.00013 2.86306 R20 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R21 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R22 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R23 2.07660 0.00000 0.00000 0.00002 0.00002 2.07662 R24 2.86310 0.00000 0.00000 0.00016 0.00016 2.86326 R25 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R26 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R27 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 A1 2.21864 0.00000 0.00000 -0.00047 -0.00047 2.21816 A2 1.90245 -0.00001 0.00000 -0.00039 -0.00039 1.90206 A3 1.86407 0.00000 0.00000 0.00071 0.00071 1.86478 A4 1.99465 0.00001 0.00000 -0.00034 -0.00034 1.99430 A5 1.54380 0.00000 0.00000 0.00104 0.00104 1.54485 A6 1.86548 0.00001 0.00000 0.00017 0.00017 1.86566 A7 2.21826 0.00000 0.00000 0.00063 0.00062 2.21888 A8 1.90221 -0.00001 0.00000 0.00031 0.00031 1.90252 A9 1.86456 0.00000 0.00000 -0.00074 -0.00074 1.86382 A10 1.99441 0.00000 0.00000 0.00036 0.00035 1.99476 A11 1.54454 0.00000 0.00000 -0.00112 -0.00112 1.54342 A12 1.86562 0.00001 0.00000 -0.00019 -0.00019 1.86543 A13 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A14 1.91794 0.00000 0.00000 -0.00012 -0.00012 1.91781 A15 1.91786 0.00000 0.00000 0.00009 0.00009 1.91796 A16 1.91618 0.00000 0.00000 -0.00008 -0.00008 1.91609 A17 1.91612 0.00000 0.00000 0.00009 0.00009 1.91621 A18 1.87431 0.00001 0.00000 0.00003 0.00003 1.87434 A19 1.82355 0.00000 0.00000 -0.00008 -0.00008 1.82348 A20 1.82345 0.00000 0.00000 0.00027 0.00027 1.82371 A21 1.05483 0.00001 0.00000 0.00025 0.00025 1.05509 A22 1.86549 0.00000 0.00000 -0.00005 -0.00005 1.86543 A23 1.86544 0.00001 0.00000 0.00008 0.00008 1.86552 A24 2.06749 -0.00001 0.00000 -0.00024 -0.00024 2.06725 A25 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A26 2.09935 0.00000 0.00000 0.00010 0.00010 2.09946 A27 2.06732 0.00000 0.00000 0.00025 0.00025 2.06757 A28 2.09055 0.00000 0.00000 -0.00004 -0.00004 2.09052 A29 2.09942 0.00000 0.00000 -0.00011 -0.00011 2.09931 A30 1.72759 0.00000 0.00000 -0.00068 -0.00068 1.72691 A31 1.63613 0.00000 0.00000 -0.00080 -0.00080 1.63533 A32 1.73928 0.00000 0.00000 -0.00005 -0.00005 1.73922 A33 2.09856 0.00001 0.00000 0.00043 0.00042 2.09899 A34 2.08082 0.00000 0.00000 0.00008 0.00008 2.08090 A35 2.01636 0.00000 0.00000 0.00017 0.00017 2.01654 A36 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A37 1.91111 -0.00001 0.00000 -0.00007 -0.00007 1.91104 A38 1.87936 0.00000 0.00000 0.00017 0.00017 1.87953 A39 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A40 1.90728 0.00000 0.00000 -0.00002 -0.00002 1.90727 A41 1.84428 0.00000 0.00000 -0.00007 -0.00007 1.84421 A42 1.96751 0.00000 0.00000 0.00003 0.00003 1.96755 A43 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94889 A44 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A45 1.91110 -0.00001 0.00000 -0.00005 -0.00005 1.91105 A46 1.87945 0.00000 0.00000 -0.00009 -0.00009 1.87936 A47 1.84422 0.00000 0.00000 0.00009 0.00009 1.84431 A48 1.72715 0.00000 0.00000 0.00063 0.00063 1.72777 A49 1.63565 0.00000 0.00000 0.00064 0.00064 1.63629 A50 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A51 2.09880 0.00000 0.00000 -0.00027 -0.00027 2.09853 A52 2.08090 0.00000 0.00000 -0.00015 -0.00015 2.08075 A53 2.01647 0.00000 0.00000 -0.00014 -0.00014 2.01633 A54 2.15578 -0.00001 0.00000 0.00019 0.00019 2.15597 A55 2.15594 -0.00001 0.00000 -0.00026 -0.00026 2.15568 D1 -0.00121 0.00001 0.00000 0.00352 0.00352 0.00232 D2 -2.50806 0.00001 0.00000 0.00125 0.00125 -2.50681 D3 1.76521 0.00000 0.00000 0.00170 0.00170 1.76691 D4 2.50716 0.00000 0.00000 0.00138 0.00138 2.50854 D5 0.00031 0.00000 0.00000 -0.00090 -0.00090 -0.00059 D6 -2.00960 -0.00001 0.00000 -0.00045 -0.00045 -2.01005 D7 -1.76640 0.00000 0.00000 0.00176 0.00176 -1.76465 D8 2.00992 0.00000 0.00000 -0.00052 -0.00052 2.00941 D9 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D10 0.09821 0.00000 0.00000 0.00082 0.00082 0.09903 D11 2.69569 -0.00001 0.00000 -0.00108 -0.00108 2.69462 D12 -1.91049 0.00000 0.00000 0.00008 0.00008 -1.91040 D13 0.98646 0.00000 0.00000 0.00015 0.00015 0.98662 D14 -1.13276 0.00000 0.00000 0.00018 0.00018 -1.13258 D15 3.11374 0.00000 0.00000 0.00018 0.00018 3.11392 D16 -1.25621 0.00000 0.00000 0.00013 0.00013 -1.25608 D17 2.90776 0.00000 0.00000 0.00016 0.00016 2.90791 D18 0.87107 0.00000 0.00000 0.00016 0.00016 0.87123 D19 3.02079 -0.00001 0.00000 0.00014 0.00014 3.02093 D20 0.90157 -0.00001 0.00000 0.00016 0.00016 0.90173 D21 -1.13512 -0.00001 0.00000 0.00016 0.00016 -1.13495 D22 -0.09871 0.00000 0.00000 0.00062 0.00062 -0.09808 D23 -2.69483 0.00000 0.00000 -0.00144 -0.00144 -2.69627 D24 1.91052 0.00000 0.00000 -0.00019 -0.00019 1.91033 D25 -0.98654 0.00000 0.00000 0.00013 0.00013 -0.98642 D26 1.13262 0.00000 0.00000 0.00026 0.00026 1.13288 D27 -3.11387 0.00000 0.00000 0.00026 0.00026 -3.11362 D28 1.25610 0.00000 0.00000 0.00023 0.00023 1.25633 D29 -2.90792 0.00001 0.00000 0.00037 0.00037 -2.90755 D30 -0.87123 0.00000 0.00000 0.00036 0.00036 -0.87087 D31 -3.02090 0.00000 0.00000 0.00022 0.00022 -3.02068 D32 -0.90173 0.00001 0.00000 0.00036 0.00036 -0.90138 D33 1.13496 0.00001 0.00000 0.00035 0.00035 1.13531 D34 2.59501 0.00000 0.00000 -0.00029 -0.00029 2.59472 D35 -2.59492 0.00000 0.00000 0.00001 0.00001 -2.59491 D36 0.48275 0.00000 0.00000 -0.00010 -0.00010 0.48265 D37 1.57601 0.00001 0.00000 0.00019 0.00019 1.57620 D38 -1.57604 -0.00001 0.00000 -0.00012 -0.00012 -1.57616 D39 -0.48278 0.00000 0.00000 0.00018 0.00018 -0.48260 D40 -1.92786 0.00000 0.00000 -0.00017 -0.00017 -1.92803 D41 2.24023 0.00000 0.00000 -0.00004 -0.00004 2.24019 D42 0.15773 0.00000 0.00000 -0.00012 -0.00012 0.15762 D43 1.92810 0.00000 0.00000 -0.00052 -0.00052 1.92758 D44 -2.24008 0.00000 0.00000 -0.00040 -0.00040 -2.24048 D45 -0.15754 0.00000 0.00000 -0.00044 -0.00044 -0.15798 D46 1.26652 0.00000 0.00000 0.00122 0.00122 1.26775 D47 -0.45516 0.00000 0.00000 0.00083 0.00083 -0.45433 D48 -1.26706 0.00000 0.00000 0.00041 0.00041 -1.26665 D49 0.45481 0.00000 0.00000 0.00023 0.00023 0.45503 D50 0.00030 0.00000 0.00000 -0.00088 -0.00088 -0.00058 D51 2.90019 0.00000 0.00000 -0.00044 -0.00044 2.89975 D52 -2.89989 0.00000 0.00000 -0.00045 -0.00045 -2.90034 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.13874 0.00000 0.00000 -0.00019 -0.00019 -1.13893 D55 0.60074 0.00000 0.00000 0.00089 0.00089 0.60163 D56 -2.99613 0.00000 0.00000 -0.00054 -0.00054 -2.99667 D57 1.76019 0.00000 0.00000 -0.00064 -0.00064 1.75955 D58 -2.78351 0.00000 0.00000 0.00044 0.00044 -2.78307 D59 -0.09720 0.00000 0.00000 -0.00099 -0.00099 -0.09819 D60 1.13884 0.00000 0.00000 -0.00012 -0.00012 1.13872 D61 -0.60143 0.00000 0.00000 0.00114 0.00114 -0.60029 D62 2.99651 0.00000 0.00000 -0.00059 -0.00059 2.99593 D63 -1.75978 0.00000 0.00000 -0.00057 -0.00057 -1.76036 D64 2.78313 0.00000 0.00000 0.00069 0.00069 2.78382 D65 0.09789 0.00000 0.00000 -0.00104 -0.00104 0.09685 D66 -1.22202 0.00000 0.00000 -0.00033 -0.00033 -1.22236 D67 0.95885 0.00000 0.00000 -0.00037 -0.00037 0.95848 D68 2.95603 0.00000 0.00000 -0.00040 -0.00040 2.95564 D69 0.56984 0.00000 0.00000 -0.00154 -0.00154 0.56830 D70 2.75072 0.00000 0.00000 -0.00158 -0.00158 2.74914 D71 -1.53528 0.00000 0.00000 -0.00160 -0.00160 -1.53689 D72 -3.01204 0.00000 0.00000 0.00010 0.00010 -3.01195 D73 -0.83117 0.00000 0.00000 0.00006 0.00006 -0.83111 D74 1.16601 0.00000 0.00000 0.00004 0.00004 1.16605 D75 -0.00052 0.00000 0.00000 0.00153 0.00153 0.00101 D76 2.15959 -0.00001 0.00000 0.00148 0.00148 2.16108 D77 -2.08966 0.00000 0.00000 0.00161 0.00161 -2.08806 D78 -2.16064 0.00001 0.00000 0.00163 0.00163 -2.15901 D79 -0.00053 0.00000 0.00000 0.00158 0.00158 0.00105 D80 2.03340 0.00000 0.00000 0.00170 0.00170 2.03510 D81 2.08855 0.00000 0.00000 0.00170 0.00170 2.09025 D82 -2.03452 0.00000 0.00000 0.00165 0.00165 -2.03287 D83 -0.00060 0.00000 0.00000 0.00178 0.00178 0.00118 D84 -1.77034 0.00000 0.00000 -0.00141 -0.00141 -1.77174 D85 0.42130 0.00000 0.00000 -0.00150 -0.00150 0.41981 D86 2.49320 0.00000 0.00000 -0.00153 -0.00153 2.49167 D87 1.22221 0.00000 0.00000 -0.00022 -0.00022 1.22199 D88 -0.56888 0.00000 0.00000 -0.00130 -0.00130 -0.57018 D89 3.01197 0.00000 0.00000 0.00009 0.00009 3.01206 D90 -0.95866 0.00000 0.00000 -0.00020 -0.00020 -0.95886 D91 -2.74975 0.00000 0.00000 -0.00127 -0.00127 -2.75103 D92 0.83110 0.00000 0.00000 0.00011 0.00011 0.83121 D93 -2.95583 0.00000 0.00000 -0.00023 -0.00023 -2.95606 D94 1.53627 0.00000 0.00000 -0.00131 -0.00131 1.53496 D95 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D96 -0.42051 0.00000 0.00000 -0.00089 -0.00089 -0.42140 D97 1.77110 0.00000 0.00000 -0.00089 -0.00089 1.77022 D98 -2.49237 0.00000 0.00000 -0.00097 -0.00097 -2.49334 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001995 0.001800 NO RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-6.723838D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674859 -0.898005 -0.001787 2 6 0 -0.675236 -2.287222 -0.002251 3 1 0 -0.395716 -0.248105 -0.814363 4 1 0 -0.394728 -2.937319 -0.814126 5 6 0 -2.366769 -1.592929 1.331128 6 1 0 -2.199575 -1.593174 2.416991 7 1 0 -3.443467 -1.593041 1.115865 8 8 0 -1.758171 -2.740770 0.746995 9 8 0 -1.758354 -0.444900 0.747371 10 6 0 2.182943 -0.888386 0.338675 11 6 0 2.183487 -2.296141 0.338715 12 6 0 1.241924 -2.957292 1.112548 13 6 0 0.794682 -2.372035 2.436513 14 6 0 0.794432 -0.813858 2.436568 15 6 0 1.240163 -0.228243 1.112136 16 1 0 2.748154 -0.347658 -0.417982 17 1 0 2.749136 -2.836436 -0.417944 18 1 0 1.139840 -4.037454 1.018252 19 1 0 -0.188272 -2.776664 2.701711 20 1 0 -0.188363 -0.409605 2.702823 21 1 0 1.137636 0.851930 1.018332 22 1 0 1.484401 -0.450944 3.211017 23 1 0 1.483873 -2.734761 3.211769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 H 1.077298 2.212613 0.000000 4 H 2.212955 1.077242 2.689214 0.000000 5 C 2.263215 2.263013 3.208853 3.209119 0.000000 6 H 2.942533 2.942455 3.937609 3.937551 1.098659 7 H 3.065519 3.065155 3.850119 3.850553 1.098006 8 O 2.264954 1.392775 3.241527 2.081995 1.424479 9 O 1.393020 2.264781 2.081952 3.241898 1.424399 10 C 2.878027 3.200337 2.896366 3.488762 4.709695 11 C 3.200136 2.878999 3.489460 2.896091 4.710013 12 C 3.025965 2.316738 3.706015 2.528063 3.864186 13 C 3.205873 2.848758 4.061566 3.507263 3.438555 14 C 2.848064 3.206020 3.507859 4.060812 3.438334 15 C 2.314458 3.024898 2.527428 3.704382 3.862679 16 H 3.491865 3.956557 3.170323 4.091575 5.547299 17 H 3.956570 3.492959 4.092273 3.170335 5.547797 18 H 3.766930 2.720155 4.480578 2.631123 4.286013 19 H 3.327916 2.790716 4.335830 3.525556 2.832944 20 H 2.791080 3.328651 3.526992 4.335995 2.833242 21 H 2.718097 3.765948 2.630592 4.479335 4.284394 22 H 3.896714 4.284978 4.447434 5.090674 4.435045 23 H 4.284943 3.897687 5.091763 4.447246 4.434866 6 7 8 9 10 6 H 0.000000 7 H 1.800054 0.000000 8 O 2.073813 2.072093 0.000000 9 O 2.073846 2.072105 2.295870 0.000000 10 C 4.901284 5.723377 4.373834 3.987171 0.000000 11 C 4.901492 5.723716 3.987612 4.374038 1.407755 12 C 3.925087 4.879968 3.030030 3.930285 2.400993 13 C 3.093959 4.506978 3.083422 3.617326 2.920514 14 C 3.093832 4.506792 3.617102 3.083218 2.516877 15 C 3.923962 4.878430 3.928883 3.028382 1.386674 16 H 5.836815 6.499218 5.233652 4.655763 1.088292 17 H 5.837148 6.499764 4.656399 5.234011 2.165166 18 H 4.368372 5.195324 3.186446 4.623782 3.386225 19 H 2.350969 3.809483 2.507346 3.423701 3.843461 20 H 2.351066 3.809811 3.424016 2.507969 3.382531 21 H 4.367122 5.193640 4.622424 3.184642 2.140863 22 H 3.937873 5.475210 4.672149 4.072474 2.988255 23 H 3.937344 5.474944 4.072590 4.672126 3.486039 11 12 13 14 15 11 C 0.000000 12 C 1.386535 0.000000 13 C 2.517001 1.515068 0.000000 14 C 2.920209 2.558825 1.558177 0.000000 15 C 2.400884 2.729049 2.558959 1.515170 0.000000 16 H 2.165185 3.379562 4.007779 3.490390 2.151641 17 H 1.088306 2.151441 3.490484 4.007483 3.379470 18 H 2.140828 1.089066 2.214547 3.538715 3.811689 19 H 3.382292 2.145583 1.095561 2.211021 3.325902 20 H 3.843657 3.326470 2.210980 1.095535 2.145661 21 H 3.386153 3.811813 3.538757 2.214504 1.089074 22 H 3.484766 3.277826 2.183153 1.098879 2.124747 23 H 2.989363 2.124803 1.098898 2.183148 3.278794 16 17 18 19 20 16 H 0.000000 17 H 2.488778 0.000000 18 H 4.273645 2.468793 0.000000 19 H 4.924952 4.285346 2.487471 0.000000 20 H 4.285603 4.925200 4.214640 2.367059 0.000000 21 H 2.468962 4.273623 4.889385 4.214082 2.487419 22 H 3.844135 4.523216 4.217819 2.909673 1.748745 23 H 4.524573 3.845263 2.574274 1.748709 2.908908 21 22 23 21 H 0.000000 22 H 2.574023 0.000000 23 H 4.218459 2.283817 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758366 0.695404 -0.970160 2 6 0 -0.758692 -0.693812 -0.971646 3 1 0 -0.506814 1.345928 -1.791203 4 1 0 -0.505691 -1.343286 -1.793002 5 6 0 -2.404332 -0.000633 0.418533 6 1 0 -2.200615 -0.001671 1.498140 7 1 0 -3.487676 -0.000663 0.239701 8 8 0 -1.815723 -1.147995 -0.186645 9 8 0 -1.816003 1.147874 -0.184553 10 6 0 2.109291 0.704978 -0.726256 11 6 0 2.109904 -0.702777 -0.727283 12 6 0 1.195003 -1.364570 0.077370 13 6 0 0.792635 -0.780329 1.416098 14 6 0 0.792313 0.777847 1.417322 15 6 0 1.193099 1.364478 0.079049 16 1 0 2.648640 1.246308 -1.501140 17 1 0 2.649741 -1.242468 -1.502988 18 1 0 1.089849 -2.444670 -0.014235 19 1 0 -0.180798 -1.185226 1.713992 20 1 0 -0.180964 1.181831 1.716868 21 1 0 1.087416 2.444712 -0.010441 22 1 0 1.507987 1.140236 2.168334 23 1 0 1.507594 -1.143581 2.167403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100712 1.0127073 0.9486480 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 650.5285442774 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 -0.000640 0.000010 -0.000149 Ang= -0.08 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) = -500.488668926 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000048353 0.000001590 -0.000016921 2 6 0.000055567 -0.000008974 0.000017498 3 1 0.000012817 0.000000067 0.000010324 4 1 -0.000012461 0.000000029 -0.000011651 5 6 0.000000598 0.000003380 -0.000000828 6 1 0.000004266 -0.000000115 0.000002730 7 1 0.000000119 0.000003817 -0.000000420 8 8 -0.000012703 0.000002805 -0.000003045 9 8 0.000009079 0.000000558 0.000004162 10 6 -0.000027625 0.000002659 0.000006794 11 6 0.000030010 0.000005956 -0.000006437 12 6 -0.000039092 -0.000008616 -0.000008865 13 6 0.000001376 0.000002244 0.000015147 14 6 -0.000000244 0.000002992 -0.000007201 15 6 0.000031521 -0.000009658 0.000010178 16 1 -0.000001548 0.000000693 -0.000001616 17 1 0.000000930 0.000001246 0.000001076 18 1 0.000010644 -0.000001902 0.000005065 19 1 0.000002932 -0.000000344 -0.000008500 20 1 -0.000007176 0.000001924 -0.000001947 21 1 -0.000008873 -0.000001769 -0.000006917 22 1 -0.000000338 0.000000406 0.000001879 23 1 -0.000001445 0.000001013 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055567 RMS 0.000013398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018431 RMS 0.000003610 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 0.00088 0.00117 0.00218 0.00464 Eigenvalues --- 0.00513 0.01369 0.01412 0.01471 0.01492 Eigenvalues --- 0.01792 0.01984 0.02296 0.02351 0.02520 Eigenvalues --- 0.02900 0.03112 0.03310 0.03329 0.03730 Eigenvalues --- 0.04109 0.04285 0.04725 0.04991 0.05274 Eigenvalues --- 0.05289 0.05447 0.05459 0.06145 0.06462 Eigenvalues --- 0.08226 0.08328 0.08878 0.09345 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15479 0.16203 Eigenvalues --- 0.16906 0.18907 0.23045 0.23907 0.25519 Eigenvalues --- 0.26021 0.27570 0.28224 0.29803 0.30383 Eigenvalues --- 0.30979 0.32068 0.33292 0.33993 0.35162 Eigenvalues --- 0.35186 0.36041 0.36146 0.38803 0.38925 Eigenvalues --- 0.40711 0.40983 0.43199 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56619 -0.56447 0.17143 -0.17067 -0.14932 D23 R1 D3 D7 D55 1 0.14861 0.13128 0.11587 -0.11522 0.10637 RFO step: Lambda0=3.717531873D-10 Lambda=-1.38720470D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036543 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R2 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R3 2.63243 0.00000 0.00000 -0.00023 -0.00023 2.63219 R4 4.37369 0.00000 0.00000 0.00226 0.00226 4.37595 R5 2.03569 0.00001 0.00000 0.00005 0.00005 2.03575 R6 2.63196 0.00001 0.00000 0.00023 0.00023 2.63220 R7 4.37800 -0.00001 0.00000 -0.00217 -0.00217 4.37583 R8 2.07616 0.00000 0.00000 0.00001 0.00001 2.07618 R9 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R10 2.69188 0.00000 0.00000 -0.00010 -0.00010 2.69178 R11 2.69172 0.00000 0.00000 0.00006 0.00006 2.69179 R12 4.44269 0.00000 0.00000 -0.00111 -0.00111 4.44158 R13 4.44287 -0.00001 0.00000 -0.00149 -0.00149 4.44138 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62043 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R16 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R17 2.62017 0.00002 0.00000 0.00013 0.00013 2.62030 R18 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R19 2.86306 0.00001 0.00000 0.00010 0.00010 2.86317 R20 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R21 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R22 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R23 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R24 2.86326 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R25 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R26 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R27 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 A1 2.21816 0.00000 0.00000 0.00038 0.00037 2.21854 A2 1.90206 0.00001 0.00000 0.00022 0.00022 1.90228 A3 1.86478 0.00000 0.00000 -0.00049 -0.00049 1.86429 A4 1.99430 0.00000 0.00000 0.00023 0.00023 1.99453 A5 1.54485 0.00000 0.00000 -0.00069 -0.00069 1.54415 A6 1.86566 0.00000 0.00000 -0.00011 -0.00011 1.86554 A7 2.21888 0.00000 0.00000 -0.00036 -0.00036 2.21852 A8 1.90252 -0.00001 0.00000 -0.00024 -0.00024 1.90228 A9 1.86382 0.00000 0.00000 0.00049 0.00049 1.86430 A10 1.99476 0.00000 0.00000 -0.00024 -0.00024 1.99452 A11 1.54342 0.00000 0.00000 0.00075 0.00075 1.54417 A12 1.86543 0.00000 0.00000 0.00010 0.00010 1.86553 A13 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A14 1.91781 0.00000 0.00000 0.00007 0.00007 1.91789 A15 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A16 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A17 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A18 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A19 1.82348 0.00000 0.00000 0.00038 0.00038 1.82386 A20 1.82371 0.00000 0.00000 0.00009 0.00009 1.82381 A21 1.05509 0.00000 0.00000 0.00035 0.00035 1.05544 A22 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 A23 1.86552 0.00000 0.00000 -0.00006 -0.00006 1.86546 A24 2.06725 0.00001 0.00000 0.00017 0.00017 2.06741 A25 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A26 2.09946 0.00000 0.00000 -0.00007 -0.00007 2.09938 A27 2.06757 -0.00001 0.00000 -0.00016 -0.00016 2.06741 A28 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A29 2.09931 0.00000 0.00000 0.00007 0.00007 2.09939 A30 1.72691 0.00000 0.00000 0.00045 0.00045 1.72736 A31 1.63533 0.00000 0.00000 0.00047 0.00047 1.63580 A32 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A33 2.09899 0.00000 0.00000 -0.00023 -0.00023 2.09876 A34 2.08090 0.00000 0.00000 -0.00008 -0.00008 2.08082 A35 2.01654 0.00000 0.00000 -0.00011 -0.00011 2.01643 A36 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A37 1.91104 0.00000 0.00000 -0.00003 -0.00003 1.91102 A38 1.87953 0.00000 0.00000 -0.00008 -0.00008 1.87945 A39 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94892 A40 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A41 1.84421 0.00000 0.00000 0.00007 0.00007 1.84427 A42 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96751 A43 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A44 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A45 1.91105 0.00000 0.00000 -0.00006 -0.00006 1.91099 A46 1.87936 0.00000 0.00000 0.00012 0.00012 1.87948 A47 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A48 1.72777 0.00000 0.00000 -0.00043 -0.00043 1.72734 A49 1.63629 0.00000 0.00000 -0.00056 -0.00056 1.63573 A50 1.73926 0.00000 0.00000 0.00002 0.00002 1.73928 A51 2.09853 0.00000 0.00000 0.00026 0.00026 2.09879 A52 2.08075 0.00000 0.00000 0.00007 0.00007 2.08081 A53 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A54 2.15597 0.00000 0.00000 -0.00028 -0.00028 2.15569 A55 2.15568 0.00000 0.00000 0.00011 0.00011 2.15579 D1 0.00232 -0.00001 0.00000 -0.00234 -0.00234 -0.00002 D2 -2.50681 0.00000 0.00000 -0.00085 -0.00085 -2.50766 D3 1.76691 -0.00001 0.00000 -0.00110 -0.00110 1.76581 D4 2.50854 0.00000 0.00000 -0.00090 -0.00090 2.50764 D5 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D6 -2.01005 0.00000 0.00000 0.00034 0.00034 -2.00971 D7 -1.76465 -0.00001 0.00000 -0.00118 -0.00118 -1.76583 D8 2.00941 0.00000 0.00000 0.00031 0.00031 2.00972 D9 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D10 0.09903 -0.00001 0.00000 -0.00023 -0.00023 0.09880 D11 2.69462 0.00000 0.00000 0.00107 0.00107 2.69568 D12 -1.91040 0.00000 0.00000 0.00029 0.00029 -1.91011 D13 0.98662 0.00000 0.00000 -0.00012 -0.00012 0.98650 D14 -1.13258 0.00000 0.00000 -0.00018 -0.00018 -1.13276 D15 3.11392 0.00000 0.00000 -0.00017 -0.00017 3.11375 D16 -1.25608 0.00000 0.00000 -0.00016 -0.00016 -1.25624 D17 2.90791 0.00000 0.00000 -0.00023 -0.00023 2.90768 D18 0.87123 0.00000 0.00000 -0.00021 -0.00021 0.87101 D19 3.02093 0.00000 0.00000 -0.00016 -0.00016 3.02076 D20 0.90173 0.00000 0.00000 -0.00023 -0.00023 0.90150 D21 -1.13495 0.00000 0.00000 -0.00021 -0.00021 -1.13517 D22 -0.09808 -0.00001 0.00000 -0.00071 -0.00071 -0.09880 D23 -2.69627 0.00000 0.00000 0.00061 0.00061 -2.69566 D24 1.91033 0.00000 0.00000 -0.00021 -0.00021 1.91012 D25 -0.98642 0.00000 0.00000 -0.00010 -0.00010 -0.98652 D26 1.13288 0.00000 0.00000 -0.00015 -0.00015 1.13273 D27 -3.11362 0.00000 0.00000 -0.00016 -0.00016 -3.11377 D28 1.25633 0.00000 0.00000 -0.00011 -0.00011 1.25622 D29 -2.90755 0.00000 0.00000 -0.00016 -0.00016 -2.90772 D30 -0.87087 0.00000 0.00000 -0.00017 -0.00017 -0.87104 D31 -3.02068 0.00000 0.00000 -0.00011 -0.00011 -3.02079 D32 -0.90138 0.00000 0.00000 -0.00016 -0.00016 -0.90154 D33 1.13531 0.00000 0.00000 -0.00017 -0.00017 1.13514 D34 2.59472 0.00000 0.00000 -0.00012 -0.00012 2.59460 D35 -2.59491 0.00000 0.00000 0.00032 0.00032 -2.59459 D36 0.48265 0.00000 0.00000 -0.00025 -0.00025 0.48240 D37 1.57620 0.00000 0.00000 0.00019 0.00019 1.57639 D38 -1.57616 0.00000 0.00000 -0.00023 -0.00023 -1.57639 D39 -0.48260 0.00000 0.00000 0.00021 0.00021 -0.48240 D40 -1.92803 0.00000 0.00000 0.00062 0.00062 -1.92741 D41 2.24019 0.00000 0.00000 0.00052 0.00052 2.24071 D42 0.15762 0.00000 0.00000 0.00057 0.00057 0.15818 D43 1.92758 0.00000 0.00000 -0.00017 -0.00017 1.92741 D44 -2.24048 0.00000 0.00000 -0.00023 -0.00023 -2.24072 D45 -0.15798 0.00000 0.00000 -0.00021 -0.00021 -0.15818 D46 1.26775 0.00000 0.00000 -0.00015 -0.00015 1.26759 D47 -0.45433 0.00000 0.00000 -0.00012 -0.00012 -0.45445 D48 -1.26665 0.00000 0.00000 -0.00111 -0.00111 -1.26775 D49 0.45503 0.00000 0.00000 -0.00065 -0.00065 0.45438 D50 -0.00058 0.00001 0.00000 0.00057 0.00057 -0.00001 D51 2.89975 0.00000 0.00000 0.00030 0.00030 2.90005 D52 -2.90034 0.00000 0.00000 0.00027 0.00027 -2.90007 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D54 -1.13893 0.00000 0.00000 0.00013 0.00013 -1.13880 D55 0.60163 0.00000 0.00000 -0.00073 -0.00073 0.60090 D56 -2.99667 0.00000 0.00000 0.00036 0.00036 -2.99631 D57 1.75955 0.00000 0.00000 0.00045 0.00045 1.76000 D58 -2.78307 0.00000 0.00000 -0.00041 -0.00041 -2.78348 D59 -0.09819 0.00000 0.00000 0.00067 0.00067 -0.09751 D60 1.13872 0.00000 0.00000 0.00012 0.00012 1.13884 D61 -0.60029 0.00000 0.00000 -0.00065 -0.00065 -0.60094 D62 2.99593 0.00000 0.00000 0.00040 0.00040 2.99633 D63 -1.76036 0.00000 0.00000 0.00041 0.00041 -1.75995 D64 2.78382 0.00000 0.00000 -0.00037 -0.00037 2.78345 D65 0.09685 0.00000 0.00000 0.00069 0.00069 0.09754 D66 -1.22236 0.00000 0.00000 0.00021 0.00021 -1.22215 D67 0.95848 0.00000 0.00000 0.00020 0.00020 0.95868 D68 2.95564 0.00000 0.00000 0.00022 0.00022 2.95586 D69 0.56830 0.00000 0.00000 0.00098 0.00098 0.56928 D70 2.74914 0.00000 0.00000 0.00097 0.00097 2.75011 D71 -1.53689 0.00000 0.00000 0.00100 0.00100 -1.53589 D72 -3.01195 0.00000 0.00000 -0.00003 -0.00003 -3.01197 D73 -0.83111 0.00000 0.00000 -0.00003 -0.00003 -0.83114 D74 1.16605 0.00000 0.00000 -0.00001 -0.00001 1.16604 D75 0.00101 0.00000 0.00000 -0.00111 -0.00111 -0.00010 D76 2.16108 0.00000 0.00000 -0.00120 -0.00120 2.15988 D77 -2.08806 0.00000 0.00000 -0.00124 -0.00124 -2.08930 D78 -2.15901 0.00000 0.00000 -0.00110 -0.00110 -2.16011 D79 0.00105 0.00000 0.00000 -0.00118 -0.00118 -0.00013 D80 2.03510 0.00000 0.00000 -0.00122 -0.00122 2.03388 D81 2.09025 0.00000 0.00000 -0.00118 -0.00118 2.08907 D82 -2.03287 0.00000 0.00000 -0.00127 -0.00127 -2.03414 D83 0.00118 0.00000 0.00000 -0.00131 -0.00131 -0.00013 D84 -1.77174 0.00000 0.00000 0.00057 0.00057 -1.77117 D85 0.41981 0.00000 0.00000 0.00059 0.00059 0.42040 D86 2.49167 0.00000 0.00000 0.00064 0.00064 2.49231 D87 1.22199 0.00000 0.00000 0.00026 0.00026 1.22224 D88 -0.57018 0.00000 0.00000 0.00105 0.00105 -0.56913 D89 3.01206 0.00000 0.00000 0.00001 0.00001 3.01207 D90 -0.95886 0.00000 0.00000 0.00029 0.00029 -0.95857 D91 -2.75103 0.00000 0.00000 0.00108 0.00108 -2.74994 D92 0.83121 0.00000 0.00000 0.00005 0.00005 0.83126 D93 -2.95606 0.00000 0.00000 0.00031 0.00031 -2.95575 D94 1.53496 0.00000 0.00000 0.00110 0.00110 1.53606 D95 -1.16598 0.00000 0.00000 0.00007 0.00007 -1.16592 D96 -0.42140 0.00000 0.00000 0.00116 0.00116 -0.42023 D97 1.77022 0.00000 0.00000 0.00110 0.00110 1.77131 D98 -2.49334 0.00000 0.00000 0.00118 0.00118 -2.49215 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.917403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,9) 1.393 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3145 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0772 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3928 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3167 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0987 -DE/DX = 0.0 ! ! R9 R(5,7) 1.098 -DE/DX = 0.0 ! ! R10 R(5,8) 1.4245 -DE/DX = 0.0 ! ! R11 R(5,9) 1.4244 -DE/DX = 0.0 ! ! R12 R(6,19) 2.351 -DE/DX = 0.0 ! ! R13 R(6,20) 2.3511 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3867 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3865 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0956 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0989 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5152 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.0913 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.98 -DE/DX = 0.0 ! ! A3 A(2,1,15) 106.844 -DE/DX = 0.0 ! ! A4 A(3,1,9) 114.2651 -DE/DX = 0.0 ! ! A5 A(3,1,15) 88.5131 -DE/DX = 0.0 ! ! A6 A(9,1,15) 106.8943 -DE/DX = 0.0 ! ! A7 A(1,2,4) 127.1327 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.0064 -DE/DX = 0.0 ! ! A9 A(1,2,12) 106.7888 -DE/DX = 0.0 ! ! A10 A(4,2,8) 114.2915 -DE/DX = 0.0 ! ! A11 A(4,2,12) 88.4315 -DE/DX = 0.0 ! ! A12 A(8,2,12) 106.8812 -DE/DX = 0.0 ! ! A13 A(6,5,7) 110.0593 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.8826 -DE/DX = 0.0 ! ! A15 A(6,5,9) 109.8909 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.7841 -DE/DX = 0.0 ! ! A17 A(7,5,9) 109.7906 -DE/DX = 0.0 ! ! A18 A(8,5,9) 107.3917 -DE/DX = 0.0 ! ! A19 A(5,6,19) 104.4777 -DE/DX = 0.0 ! ! A20 A(5,6,20) 104.4911 -DE/DX = 0.0 ! ! A21 A(19,6,20) 60.4519 -DE/DX = 0.0 ! ! A22 A(2,8,5) 106.8814 -DE/DX = 0.0 ! ! A23 A(1,9,5) 106.8863 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4446 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7804 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2899 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4629 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7777 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2818 -DE/DX = 0.0 ! ! A30 A(2,12,11) 98.9447 -DE/DX = 0.0 ! ! A31 A(2,12,13) 93.6975 -DE/DX = 0.0 ! ! A32 A(2,12,18) 99.6502 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2631 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2269 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.539 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7287 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.4946 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.6893 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.6652 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.2784 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6653 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7321 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6634 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.2798 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.4952 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.6793 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6714 -DE/DX = 0.0 ! ! A48 A(1,15,10) 98.994 -DE/DX = 0.0 ! ! A49 A(1,15,14) 93.7525 -DE/DX = 0.0 ! ! A50 A(1,15,21) 99.6523 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2367 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2179 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.527 -DE/DX = 0.0 ! ! A54 A(6,19,13) 123.5281 -DE/DX = 0.0 ! ! A55 A(6,20,14) 123.5116 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.1329 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -143.6298 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 101.2367 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) 143.7288 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -0.0339 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) -115.1674 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) -101.1067 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 115.1306 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -0.0029 -DE/DX = 0.0 ! ! D10 D(2,1,9,5) 5.674 -DE/DX = 0.0 ! ! D11 D(3,1,9,5) 154.3901 -DE/DX = 0.0 ! ! D12 D(15,1,9,5) -109.4581 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 56.5289 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) -64.8918 -DE/DX = 0.0 ! ! D15 D(2,1,15,21) 178.4146 -DE/DX = 0.0 ! ! D16 D(3,1,15,10) -71.9681 -DE/DX = 0.0 ! ! D17 D(3,1,15,14) 166.6111 -DE/DX = 0.0 ! ! D18 D(3,1,15,21) 49.9175 -DE/DX = 0.0 ! ! D19 D(9,1,15,10) 173.0864 -DE/DX = 0.0 ! ! D20 D(9,1,15,14) 51.6656 -DE/DX = 0.0 ! ! D21 D(9,1,15,21) -65.028 -DE/DX = 0.0 ! ! D22 D(1,2,8,5) -5.6198 -DE/DX = 0.0 ! ! D23 D(4,2,8,5) -154.4852 -DE/DX = 0.0 ! ! D24 D(12,2,8,5) 109.4541 -DE/DX = 0.0 ! ! D25 D(1,2,12,11) -56.5175 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 64.9095 -DE/DX = 0.0 ! ! D27 D(1,2,12,18) -178.3972 -DE/DX = 0.0 ! ! D28 D(4,2,12,11) 71.9825 -DE/DX = 0.0 ! ! D29 D(4,2,12,13) -166.5905 -DE/DX = 0.0 ! ! D30 D(4,2,12,18) -49.8972 -DE/DX = 0.0 ! ! D31 D(8,2,12,11) -173.072 -DE/DX = 0.0 ! ! D32 D(8,2,12,13) -51.645 -DE/DX = 0.0 ! ! D33 D(8,2,12,18) 65.0483 -DE/DX = 0.0 ! ! D34 D(7,5,6,19) 148.6665 -DE/DX = 0.0 ! ! D35 D(7,5,6,20) -148.6774 -DE/DX = 0.0 ! ! D36 D(8,5,6,19) 27.6536 -DE/DX = 0.0 ! ! D37 D(8,5,6,20) 90.3097 -DE/DX = 0.0 ! ! D38 D(9,5,6,19) -90.3072 -DE/DX = 0.0 ! ! D39 D(9,5,6,20) -27.6511 -DE/DX = 0.0 ! ! D40 D(6,5,8,2) -110.4682 -DE/DX = 0.0 ! ! D41 D(7,5,8,2) 128.3536 -DE/DX = 0.0 ! ! D42 D(9,5,8,2) 9.0308 -DE/DX = 0.0 ! ! D43 D(6,5,9,1) 110.4421 -DE/DX = 0.0 ! ! D44 D(7,5,9,1) -128.3701 -DE/DX = 0.0 ! ! D45 D(8,5,9,1) -9.0515 -DE/DX = 0.0 ! ! D46 D(5,6,19,13) 72.6365 -DE/DX = 0.0 ! ! D47 D(20,6,19,13) -26.0312 -DE/DX = 0.0 ! ! D48 D(5,6,20,14) -72.5734 -DE/DX = 0.0 ! ! D49 D(19,6,20,14) 26.0715 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0332 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.1436 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.177 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) -0.0002 -DE/DX = 0.0 ! ! D54 D(11,10,15,1) -65.2559 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.4709 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6968 -DE/DX = 0.0 ! ! D57 D(16,10,15,1) 100.815 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.4582 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.6258 -DE/DX = 0.0 ! ! D60 D(10,11,12,2) 65.2438 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.3941 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6541 -DE/DX = 0.0 ! ! D63 D(17,11,12,2) -100.8611 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.5009 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5491 -DE/DX = 0.0 ! ! D66 D(2,12,13,14) -70.0359 -DE/DX = 0.0 ! ! D67 D(2,12,13,19) 54.9169 -DE/DX = 0.0 ! ! D68 D(2,12,13,23) 169.3455 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.5613 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.5141 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -88.0573 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.5717 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.619 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 66.8097 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0581 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.8205 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -119.637 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7024 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0601 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.6026 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 119.7625 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.475 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0675 -DE/DX = 0.0 ! ! D84 D(12,13,19,6) -101.5133 -DE/DX = 0.0 ! ! D85 D(14,13,19,6) 24.0533 -DE/DX = 0.0 ! ! D86 D(23,13,19,6) 142.7621 -DE/DX = 0.0 ! ! D87 D(13,14,15,1) 70.0146 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.669 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.5784 -DE/DX = 0.0 ! ! D90 D(20,14,15,1) -54.9388 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.6224 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.625 -DE/DX = 0.0 ! ! D93 D(22,14,15,1) -169.3696 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 87.9468 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -66.8058 -DE/DX = 0.0 ! ! D96 D(13,14,20,6) -24.1443 -DE/DX = 0.0 ! ! D97 D(15,14,20,6) 101.4259 -DE/DX = 0.0 ! ! D98 D(22,14,20,6) -142.8576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674859 -0.898005 -0.001787 2 6 0 -0.675236 -2.287222 -0.002251 3 1 0 -0.395716 -0.248105 -0.814363 4 1 0 -0.394728 -2.937319 -0.814126 5 6 0 -2.366769 -1.592929 1.331128 6 1 0 -2.199575 -1.593174 2.416991 7 1 0 -3.443467 -1.593041 1.115865 8 8 0 -1.758171 -2.740770 0.746995 9 8 0 -1.758354 -0.444900 0.747371 10 6 0 2.182943 -0.888386 0.338675 11 6 0 2.183487 -2.296141 0.338715 12 6 0 1.241924 -2.957292 1.112548 13 6 0 0.794682 -2.372035 2.436513 14 6 0 0.794432 -0.813858 2.436568 15 6 0 1.240163 -0.228243 1.112136 16 1 0 2.748154 -0.347658 -0.417982 17 1 0 2.749136 -2.836436 -0.417944 18 1 0 1.139840 -4.037454 1.018252 19 1 0 -0.188272 -2.776664 2.701711 20 1 0 -0.188363 -0.409605 2.702823 21 1 0 1.137636 0.851930 1.018332 22 1 0 1.484401 -0.450944 3.211017 23 1 0 1.483873 -2.734761 3.211769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 H 1.077298 2.212613 0.000000 4 H 2.212955 1.077242 2.689214 0.000000 5 C 2.263215 2.263013 3.208853 3.209119 0.000000 6 H 2.942533 2.942455 3.937609 3.937551 1.098659 7 H 3.065519 3.065155 3.850119 3.850553 1.098006 8 O 2.264954 1.392775 3.241527 2.081995 1.424479 9 O 1.393020 2.264781 2.081952 3.241898 1.424399 10 C 2.878027 3.200337 2.896366 3.488762 4.709695 11 C 3.200136 2.878999 3.489460 2.896091 4.710013 12 C 3.025965 2.316738 3.706015 2.528063 3.864186 13 C 3.205873 2.848758 4.061566 3.507263 3.438555 14 C 2.848064 3.206020 3.507859 4.060812 3.438334 15 C 2.314458 3.024898 2.527428 3.704382 3.862679 16 H 3.491865 3.956557 3.170323 4.091575 5.547299 17 H 3.956570 3.492959 4.092273 3.170335 5.547797 18 H 3.766930 2.720155 4.480578 2.631123 4.286013 19 H 3.327916 2.790716 4.335830 3.525556 2.832944 20 H 2.791080 3.328651 3.526992 4.335995 2.833242 21 H 2.718097 3.765948 2.630592 4.479335 4.284394 22 H 3.896714 4.284978 4.447434 5.090674 4.435045 23 H 4.284943 3.897687 5.091763 4.447246 4.434866 6 7 8 9 10 6 H 0.000000 7 H 1.800054 0.000000 8 O 2.073813 2.072093 0.000000 9 O 2.073846 2.072105 2.295870 0.000000 10 C 4.901284 5.723377 4.373834 3.987171 0.000000 11 C 4.901492 5.723716 3.987612 4.374038 1.407755 12 C 3.925087 4.879968 3.030030 3.930285 2.400993 13 C 3.093959 4.506978 3.083422 3.617326 2.920514 14 C 3.093832 4.506792 3.617102 3.083218 2.516877 15 C 3.923962 4.878430 3.928883 3.028382 1.386674 16 H 5.836815 6.499218 5.233652 4.655763 1.088292 17 H 5.837148 6.499764 4.656399 5.234011 2.165166 18 H 4.368372 5.195324 3.186446 4.623782 3.386225 19 H 2.350969 3.809483 2.507346 3.423701 3.843461 20 H 2.351066 3.809811 3.424016 2.507969 3.382531 21 H 4.367122 5.193640 4.622424 3.184642 2.140863 22 H 3.937873 5.475210 4.672149 4.072474 2.988255 23 H 3.937344 5.474944 4.072590 4.672126 3.486039 11 12 13 14 15 11 C 0.000000 12 C 1.386535 0.000000 13 C 2.517001 1.515068 0.000000 14 C 2.920209 2.558825 1.558177 0.000000 15 C 2.400884 2.729049 2.558959 1.515170 0.000000 16 H 2.165185 3.379562 4.007779 3.490390 2.151641 17 H 1.088306 2.151441 3.490484 4.007483 3.379470 18 H 2.140828 1.089066 2.214547 3.538715 3.811689 19 H 3.382292 2.145583 1.095561 2.211021 3.325902 20 H 3.843657 3.326470 2.210980 1.095535 2.145661 21 H 3.386153 3.811813 3.538757 2.214504 1.089074 22 H 3.484766 3.277826 2.183153 1.098879 2.124747 23 H 2.989363 2.124803 1.098898 2.183148 3.278794 16 17 18 19 20 16 H 0.000000 17 H 2.488778 0.000000 18 H 4.273645 2.468793 0.000000 19 H 4.924952 4.285346 2.487471 0.000000 20 H 4.285603 4.925200 4.214640 2.367059 0.000000 21 H 2.468962 4.273623 4.889385 4.214082 2.487419 22 H 3.844135 4.523216 4.217819 2.909673 1.748745 23 H 4.524573 3.845263 2.574274 1.748709 2.908908 21 22 23 21 H 0.000000 22 H 2.574023 0.000000 23 H 4.218459 2.283817 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758366 0.695404 -0.970160 2 6 0 -0.758692 -0.693812 -0.971646 3 1 0 -0.506814 1.345928 -1.791203 4 1 0 -0.505691 -1.343286 -1.793002 5 6 0 -2.404332 -0.000633 0.418533 6 1 0 -2.200615 -0.001671 1.498140 7 1 0 -3.487676 -0.000663 0.239701 8 8 0 -1.815723 -1.147995 -0.186645 9 8 0 -1.816003 1.147874 -0.184553 10 6 0 2.109291 0.704978 -0.726256 11 6 0 2.109904 -0.702777 -0.727283 12 6 0 1.195003 -1.364570 0.077370 13 6 0 0.792635 -0.780329 1.416098 14 6 0 0.792313 0.777847 1.417322 15 6 0 1.193099 1.364478 0.079049 16 1 0 2.648640 1.246308 -1.501140 17 1 0 2.649741 -1.242468 -1.502988 18 1 0 1.089849 -2.444670 -0.014235 19 1 0 -0.180798 -1.185226 1.713992 20 1 0 -0.180964 1.181831 1.716868 21 1 0 1.087416 2.444712 -0.010441 22 1 0 1.507987 1.140236 2.168334 23 1 0 1.507594 -1.143581 2.167403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100712 1.0127073 0.9486480 ********************************************************************** 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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -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 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37327 -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 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 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 -- 0.54652 0.54788 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 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84204 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 -- 1.02721 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39833 1.42712 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 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16027 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27983 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.69510 0.70923 2 2S 0.00005 0.00031 -0.00038 0.03425 0.03594 3 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 4 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 5 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 6 3S 0.00033 -0.00223 0.00089 -0.00698 -0.01907 7 3PX -0.00042 0.00102 -0.00066 -0.00005 0.00024 8 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 9 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 10 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00618 11 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 12 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00611 13 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 14 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 15 4YZ 0.00003 0.00007 0.00000 -0.00007 -0.00001 16 2 C 1S 0.00001 -0.00001 -0.00012 0.70890 -0.69544 17 2S 0.00030 0.00007 -0.00038 0.03495 -0.03526 18 2PX -0.00026 0.00004 -0.00006 -0.00041 0.00036 19 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 20 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 21 3S -0.00225 0.00022 0.00089 -0.00734 0.01891 22 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 23 3PY 0.00064 0.00007 0.00057 0.00043 0.00481 24 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 25 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00605 26 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 27 4ZZ 0.00006 -0.00003 -0.00003 -0.00641 0.00598 28 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 29 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 30 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 31 3 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 32 2S 0.00011 0.00004 0.00039 0.00139 0.00072 33 4 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 34 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 35 5 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 36 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 37 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 38 2PY -0.00030 0.00029 0.00000 0.00000 -0.00008 39 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 40 3S -0.00197 -0.00207 -0.01350 0.00274 0.00003 41 3PX -0.00029 -0.00031 -0.00060 0.00136 0.00001 42 3PY 0.00082 -0.00079 0.00000 0.00000 -0.00025 43 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 44 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 45 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 46 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 47 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 48 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 49 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 50 6 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 51 2S 0.00012 0.00012 0.00276 -0.00005 0.00000 52 7 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 53 2S 0.00009 0.00010 0.00240 0.00015 0.00000 54 8 O 1S 0.99243 0.02311 -0.00007 -0.00004 0.00014 55 2S 0.02572 0.00066 0.00001 0.00009 0.00035 56 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 57 2PY 0.00088 0.00000 0.00000 0.00004 0.00004 58 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 59 3S 0.01320 0.00012 0.00114 0.00003 -0.00351 60 3PX 0.00036 -0.00010 -0.00053 0.00028 -0.00045 61 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 62 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 63 4XX -0.00822 -0.00017 -0.00010 -0.00016 0.00038 64 4YY -0.00830 -0.00023 -0.00050 -0.00004 0.00038 65 4ZZ -0.00822 -0.00017 -0.00002 -0.00008 0.00034 66 4XY 0.00001 -0.00001 0.00016 -0.00010 0.00017 67 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 68 4YZ -0.00002 0.00000 -0.00020 0.00005 -0.00013 69 9 O 1S -0.02310 0.99243 -0.00007 -0.00003 -0.00014 70 2S -0.00053 0.02573 0.00001 0.00009 -0.00035 71 2PX -0.00001 0.00026 0.00009 -0.00008 -0.00006 72 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 73 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 74 3S -0.00050 0.01319 0.00114 -0.00003 0.00352 75 3PX -0.00012 0.00035 -0.00053 0.00028 0.00045 76 3PY -0.00009 -0.00038 0.00039 0.00073 -0.00031 77 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 78 4XX 0.00022 -0.00822 -0.00010 -0.00015 -0.00039 79 4YY 0.00015 -0.00830 -0.00050 -0.00003 -0.00038 80 4ZZ 0.00021 -0.00822 -0.00002 -0.00008 -0.00034 81 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 82 4XZ 0.00002 0.00004 0.00020 0.00031 0.00038 83 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 85 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 86 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 87 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 88 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 89 3S 0.00042 -0.00109 0.00019 0.00042 -0.00109 90 3PX -0.00018 0.00043 -0.00024 0.00001 0.00054 91 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 92 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 93 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 94 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 96 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 97 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 98 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 99 11 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 100 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 101 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 102 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 103 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 104 3S -0.00111 0.00037 0.00019 0.00039 0.00111 105 3PX 0.00043 -0.00016 -0.00024 0.00002 -0.00054 106 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 107 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 108 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 109 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 110 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 111 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 112 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 113 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 114 12 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 115 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 116 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 117 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 118 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 119 3S 0.00108 -0.00038 -0.00079 0.00151 -0.00367 120 3PX 0.00008 0.00010 0.00019 -0.00091 0.00075 121 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 122 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 123 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 124 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 125 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 126 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 127 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00011 128 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 129 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 130 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 131 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 132 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 133 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 134 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 135 3PX -0.00011 -0.00005 -0.00001 -0.00055 0.00140 136 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 137 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 138 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 139 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 140 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 141 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 142 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 143 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 144 14 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 145 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 146 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 147 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 148 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 149 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 150 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 151 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 152 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 153 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 154 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 155 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 156 4XY 0.00000 0.00000 -0.00002 -0.00002 0.00005 157 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 158 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 159 15 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 160 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 161 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 162 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 163 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 164 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 165 3PX 0.00010 0.00008 0.00019 -0.00090 -0.00077 166 3PY 0.00024 -0.00043 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0.000524 -0.042418 0.007381 0.000138 22 H -0.000002 -0.000028 0.000029 -0.005874 0.001692 0.002378 23 H -0.000002 0.000029 -0.000028 0.001684 -0.005854 -0.039441 13 14 15 16 17 18 1 C -0.014396 -0.004166 0.109792 0.000629 -0.000073 0.001096 2 C -0.004075 -0.014441 -0.006332 -0.000075 0.000633 -0.008885 3 H 0.000285 0.000466 -0.018685 0.000299 0.000020 -0.000033 4 H 0.000456 0.000286 0.001040 0.000020 0.000297 -0.000376 5 C -0.000447 -0.000444 0.000260 0.000000 0.000000 -0.000038 6 H 0.000525 0.000519 0.000715 0.000000 0.000000 0.000009 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O -0.004502 0.000323 -0.000390 0.000001 -0.000014 0.000523 9 O 0.000317 -0.004490 -0.010808 -0.000014 0.000001 -0.000011 10 C -0.031227 -0.023505 0.553230 0.367140 -0.051764 0.007378 11 C -0.023534 -0.031233 -0.043920 -0.051737 0.367123 -0.042415 12 C 0.374517 -0.033031 -0.022709 0.006076 -0.052125 0.361917 13 C 5.060540 0.333673 -0.033017 -0.000155 0.005699 -0.051205 14 C 0.333673 5.060596 0.374442 0.005697 -0.000156 0.005215 15 C -0.033017 0.374442 4.999422 -0.052129 0.006078 0.000136 16 H -0.000155 0.005697 -0.052129 0.624206 -0.007408 -0.000145 17 H 0.005699 -0.000156 0.006078 -0.007408 0.624234 -0.007996 18 H -0.051205 0.005215 0.000136 -0.000145 -0.007996 0.613632 19 H 0.352734 -0.027668 0.001384 0.000017 -0.000199 -0.000665 20 H -0.027678 0.352763 -0.033814 -0.000199 0.000017 -0.000156 21 H 0.005215 -0.051193 0.361909 -0.007993 -0.000145 -0.000004 22 H -0.034051 0.375813 -0.039431 -0.000050 -0.000001 -0.000112 23 H 0.375833 -0.034071 0.002390 -0.000001 -0.000050 -0.000656 19 20 21 22 23 1 C 0.000553 -0.010483 -0.008922 0.002067 0.000341 2 C -0.010526 0.000554 0.001104 0.000341 0.002061 3 H -0.000050 0.000522 -0.000384 -0.000059 0.000003 4 H 0.000522 -0.000050 -0.000034 0.000003 -0.000059 5 C -0.000292 -0.000290 -0.000038 -0.000014 -0.000014 6 H -0.001805 -0.001797 0.000009 0.000088 0.000088 7 H 0.000259 0.000258 0.000000 -0.000002 -0.000002 8 O 0.013092 0.000123 -0.000011 -0.000028 0.000029 9 O 0.000124 0.013061 0.000524 0.000029 -0.000028 10 C 0.001075 0.003497 -0.042418 -0.005874 0.001684 11 C 0.003488 0.001072 0.007381 0.001692 -0.005854 12 C -0.033808 0.001393 0.000138 0.002378 -0.039441 13 C 0.352734 -0.027678 0.005215 -0.034051 0.375833 14 C -0.027668 0.352763 -0.051193 0.375813 -0.034071 15 C 0.001384 -0.033814 0.361909 -0.039431 0.002390 16 H 0.000017 -0.000199 -0.007993 -0.000050 -0.000001 17 H -0.000199 0.000017 -0.000145 -0.000001 -0.000050 18 H -0.000665 -0.000156 -0.000004 -0.000112 -0.000656 19 H 0.605961 -0.012409 -0.000156 0.004407 -0.042583 20 H -0.012409 0.605915 -0.000667 -0.042558 0.004403 21 H -0.000156 -0.000667 0.613637 -0.000657 -0.000112 22 H 0.004407 -0.042558 -0.000657 0.602082 -0.012448 23 H -0.042583 0.004403 -0.000112 -0.012448 0.602113 Mulliken charges: 1 1 C 0.074694 2 C 0.074865 3 H 0.168140 4 H 0.168188 5 C 0.199168 6 H 0.140574 7 H 0.150517 8 O -0.473898 9 O -0.474037 10 C -0.110664 11 C -0.110649 12 C -0.149458 13 C -0.285574 14 C -0.285463 15 C -0.149488 16 H 0.115820 17 H 0.115830 18 H 0.122791 19 H 0.146546 20 H 0.146523 21 H 0.122818 22 H 0.146384 23 H 0.146373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242833 2 C 0.243053 5 C 0.490259 8 O -0.473898 9 O -0.474037 10 C 0.005157 11 C 0.005182 12 C -0.026666 13 C 0.007345 14 C 0.007444 15 C -0.026671 Electronic spatial extent (au): = 1462.9150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2916 Y= -0.0009 Z= -0.2506 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0606 YY= -66.2577 ZZ= -61.0978 XY= 0.0029 XZ= -2.5912 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= -1.7857 ZZ= 3.3742 XY= 0.0029 XZ= -2.5912 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3383 YYY= 0.0092 ZZZ= -4.5875 XYY= 4.5856 XXY= -0.0143 XXZ= 2.3230 XZZ= -4.2934 YZZ= -0.0051 YYZ= -4.6296 XYZ= 0.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4013 YYYY= -454.0226 ZZZZ= -400.8080 XXXY= 0.0338 XXXZ= -25.2341 YYYX= -0.0022 YYYZ= -0.0029 ZZZX= 1.4152 ZZZY= 0.0209 XXYY= -270.3172 XXZZ= -230.4645 YYZZ= -137.0174 XXYZ= -0.0210 YYXZ= -2.4748 ZZXY= -0.0055 N-N= 6.505285442774D+02 E-N=-2.466025700203D+03 KE= 4.958566869885D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176875 29.026248 2 O -19.176789 29.026255 3 O -10.292299 15.888379 4 O -10.238598 15.880971 5 O -10.238017 15.892083 6 O -10.186445 15.888560 7 O -10.186400 15.885954 8 O -10.180367 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876099 11 O -10.168859 15.885778 12 O -1.107165 2.296515 13 O -1.013194 2.785725 14 O -0.829083 1.400526 15 O -0.765909 1.721694 16 O -0.733692 1.473748 17 O -0.728675 1.513930 18 O -0.643759 1.895224 19 O -0.614529 1.756576 20 O -0.603985 1.457172 21 O -0.584674 1.408521 22 O -0.532371 1.336107 23 O -0.511527 1.178855 24 O -0.494177 0.996014 25 O -0.470195 1.352499 26 O -0.446715 1.573898 27 O -0.443552 1.142314 28 O -0.441058 1.574383 29 O -0.405579 1.357449 30 O -0.397902 1.212971 31 O -0.389632 1.719242 32 O -0.384145 1.292249 33 O -0.373274 1.574725 34 O -0.355256 2.367279 35 O -0.348812 1.413605 36 O -0.328582 1.796790 37 O -0.319425 1.469967 38 O -0.317077 1.391315 39 O -0.286256 1.368492 40 O -0.198002 1.279588 41 O -0.185595 1.798705 42 V -0.006984 1.479558 43 V 0.010187 1.673677 44 V 0.083776 0.939935 45 V 0.112320 0.984358 46 V 0.119129 1.770371 47 V 0.122481 1.842216 48 V 0.123163 1.000607 49 V 0.135171 1.073491 50 V 0.144248 1.535402 51 V 0.145258 1.041249 52 V 0.163938 1.653297 53 V 0.171447 1.388499 54 V 0.177645 1.367706 55 V 0.192701 1.270983 56 V 0.197763 2.353144 57 V 0.203003 1.219663 58 V 0.228841 1.314959 59 V 0.236117 1.143495 60 V 0.242707 1.412179 61 V 0.249120 1.439821 62 V 0.304393 1.683465 63 V 0.313626 1.479591 64 V 0.326620 1.752147 65 V 0.370134 2.525748 66 V 0.432160 1.929596 67 V 0.473977 1.814286 68 V 0.477967 1.842629 69 V 0.491398 1.615930 70 V 0.508289 2.036156 71 V 0.523166 2.095753 72 V 0.546524 2.522294 73 V 0.547876 1.756245 74 V 0.548670 2.108275 75 V 0.568900 2.371426 76 V 0.579349 2.171821 77 V 0.607436 2.323769 78 V 0.613358 1.950969 79 V 0.618231 1.942515 80 V 0.636312 2.358942 81 V 0.663094 2.521650 82 V 0.678634 2.531991 83 V 0.712837 2.399554 84 V 0.722932 2.418553 85 V 0.740946 2.512555 86 V 0.751907 2.579644 87 V 0.775355 2.174134 88 V 0.795758 2.393659 89 V 0.798768 2.614785 90 V 0.810676 2.533426 91 V 0.828476 2.500820 92 V 0.842042 2.285573 93 V 0.854433 2.766091 94 V 0.864512 2.706370 95 V 0.880610 2.597155 96 V 0.884457 2.489934 97 V 0.885201 2.710069 98 V 0.887091 2.868258 99 V 0.898058 2.577310 100 V 0.913816 2.700637 101 V 0.937171 2.656057 102 V 0.940290 2.589333 103 V 0.951222 2.714883 104 V 1.007942 2.256271 105 V 1.014401 2.335779 106 V 1.022974 2.836228 107 V 1.027212 2.465468 108 V 1.092062 3.076151 109 V 1.099189 2.654782 110 V 1.114150 2.822943 111 V 1.149196 2.615992 112 V 1.151826 2.999901 113 V 1.189416 2.470835 114 V 1.204056 2.548065 115 V 1.251291 2.394812 116 V 1.264415 2.522656 117 V 1.367265 2.620228 118 V 1.370427 2.851715 119 V 1.398330 2.557533 120 V 1.427125 2.655611 121 V 1.432157 2.569743 122 V 1.438581 2.643518 123 V 1.475732 2.604506 124 V 1.492051 2.727400 125 V 1.526430 2.731792 126 V 1.585295 2.729153 127 V 1.639978 2.848191 128 V 1.661068 2.867774 129 V 1.720429 2.847764 130 V 1.723418 2.955963 131 V 1.758450 2.890027 132 V 1.770892 3.084062 133 V 1.794195 3.089676 134 V 1.860004 3.080329 135 V 1.877764 3.223117 136 V 1.885334 3.369046 137 V 1.908418 3.243831 138 V 1.935592 3.247676 139 V 1.958248 3.419666 140 V 1.976509 3.549558 141 V 1.978367 3.699982 142 V 1.981027 3.550843 143 V 2.000549 3.502640 144 V 2.019374 3.666157 145 V 2.041555 3.521430 146 V 2.088883 3.490906 147 V 2.120240 3.689721 148 V 2.140798 3.517709 149 V 2.160267 3.640891 150 V 2.230078 3.505885 151 V 2.254873 3.549583 152 V 2.262045 3.557658 153 V 2.279835 3.600127 154 V 2.291951 3.680086 155 V 2.309561 3.817517 156 V 2.318536 3.601925 157 V 2.371177 3.779120 158 V 2.401507 3.844958 159 V 2.434366 3.875154 160 V 2.448093 3.771404 161 V 2.451441 3.854183 162 V 2.484073 3.927507 163 V 2.522289 3.909421 164 V 2.545395 4.007163 165 V 2.598894 4.362564 166 V 2.627397 4.427834 167 V 2.645172 4.262160 168 V 2.675697 4.223218 169 V 2.692957 4.304564 170 V 2.694420 4.369002 171 V 2.736156 4.291629 172 V 2.765950 4.303108 173 V 2.803870 4.577578 174 V 2.866858 4.485898 175 V 2.879926 4.651864 176 V 2.944564 4.768111 177 V 3.105785 4.916606 178 V 3.131183 4.838720 179 V 4.006251 10.862558 180 V 4.105735 10.794546 181 V 4.127668 10.147715 182 V 4.252015 10.394815 183 V 4.268096 10.250029 184 V 4.362047 10.479285 185 V 4.370187 10.258826 186 V 4.448556 10.340480 187 V 4.489353 10.367765 188 V 4.649643 10.705342 189 V 4.874498 11.552495 Total kinetic energy from orbitals= 4.958566869885D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\23-Jan-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-0 .6748594209,-0.8980048749,-0.0017868665\C,-0.6752357198,-2.2872220859, -0.0022508532\H,-0.3957160327,-0.2481047857,-0.8143628246\H,-0.3947281 315,-2.9373189512,-0.8141257079\C,-2.3667692218,-1.5929294225,1.331128 1716\H,-2.1995750532,-1.5931736284,2.4169906111\H,-3.4434668889,-1.593 0407539,1.115865015\O,-1.7581705143,-2.7407695185,0.7469948748\O,-1.75 83544045,-0.4448996332,0.7473714513\C,2.1829427337,-0.8883858999,0.338 6751549\C,2.1834871731,-2.2961408837,0.3387149161\C,1.2419244202,-2.95 72915507,1.1125484363\C,0.7946824868,-2.3720351799,2.4365126607\C,0.79 4432183,-0.8138577979,2.4365675555\C,1.2401628242,-0.2282427367,1.1121 361476\H,2.7481543304,-0.3476579816,-0.4179817793\H,2.7491362873,-2.83 64355036,-0.417943669\H,1.1398402128,-4.0374544935,1.0182521719\H,-0.1 882722025,-2.7766635049,2.7017113328\H,-0.1883627663,-0.4096052145,2.7 028229484\H,1.1376362449,0.8519295221,1.0183317403\H,1.484400516,-0.45 09444702,3.2110173483\H,1.483872504,-2.7347613608,3.2117691641\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-500.4886689\RMSD=3.317e-09\RMSF=1.340 e-05\Dipole=-0.1113192,-0.0004312,-0.1024161\Quadrupole=-1.0469948,-1. 3275955,2.3745903,0.0007114,-2.0464344,-0.0000304\PG=C01 [X(C9H12O2)]\ \@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 58 minutes 21.7 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Jan 23 15:41:34 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,-0.6748594209,-0.8980048749,-0.0017868665 C,0,-0.6752357198,-2.2872220859,-0.0022508532 H,0,-0.3957160327,-0.2481047857,-0.8143628246 H,0,-0.3947281315,-2.9373189512,-0.8141257079 C,0,-2.3667692218,-1.5929294225,1.3311281716 H,0,-2.1995750532,-1.5931736284,2.4169906111 H,0,-3.4434668889,-1.5930407539,1.115865015 O,0,-1.7581705143,-2.7407695185,0.7469948748 O,0,-1.7583544045,-0.4448996332,0.7473714513 C,0,2.1829427337,-0.8883858999,0.3386751549 C,0,2.1834871731,-2.2961408837,0.3387149161 C,0,1.2419244202,-2.9572915507,1.1125484363 C,0,0.7946824868,-2.3720351799,2.4365126607 C,0,0.794432183,-0.8138577979,2.4365675555 C,0,1.2401628242,-0.2282427367,1.1121361476 H,0,2.7481543304,-0.3476579816,-0.4179817793 H,0,2.7491362873,-2.8364355036,-0.417943669 H,0,1.1398402128,-4.0374544935,1.0182521719 H,0,-0.1882722025,-2.7766635049,2.7017113328 H,0,-0.1883627663,-0.4096052145,2.7028229484 H,0,1.1376362449,0.8519295221,1.0183317403 H,0,1.484400516,-0.4509444702,3.2110173483 H,0,1.483872504,-2.7347613608,3.2117691641 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0773 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.393 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.3145 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0772 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3928 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.3167 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.098 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.4245 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.4244 calculate D2E/DX2 analytically ! ! R12 R(6,19) 2.351 calculate D2E/DX2 analytically ! ! R13 R(6,20) 2.3511 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3867 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3865 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0956 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5152 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.0913 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.98 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 106.844 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 114.2651 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 88.5131 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 106.8943 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 127.1327 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.0064 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 106.7888 calculate D2E/DX2 analytically ! ! A10 A(4,2,8) 114.2915 calculate D2E/DX2 analytically ! ! A11 A(4,2,12) 88.4315 calculate D2E/DX2 analytically ! ! A12 A(8,2,12) 106.8812 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 110.0593 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 109.8826 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 109.8909 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 109.7841 calculate D2E/DX2 analytically ! ! A17 A(7,5,9) 109.7906 calculate D2E/DX2 analytically ! ! A18 A(8,5,9) 107.3917 calculate D2E/DX2 analytically ! ! A19 A(5,6,19) 104.4777 calculate D2E/DX2 analytically ! ! A20 A(5,6,20) 104.4911 calculate D2E/DX2 analytically ! ! A21 A(19,6,20) 60.4519 calculate D2E/DX2 analytically ! ! A22 A(2,8,5) 106.8814 calculate D2E/DX2 analytically ! ! A23 A(1,9,5) 106.8863 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4446 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7804 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.2899 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4629 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7777 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2818 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 98.9447 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 93.6975 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 99.6502 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2631 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2269 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.539 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.7287 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.4946 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.6893 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 111.6652 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.2784 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.6653 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7321 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 111.6634 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.2798 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.4952 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.6793 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.6714 calculate D2E/DX2 analytically ! ! A48 A(1,15,10) 98.994 calculate D2E/DX2 analytically ! ! A49 A(1,15,14) 93.7525 calculate D2E/DX2 analytically ! ! A50 A(1,15,21) 99.6523 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.2367 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.2179 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.527 calculate D2E/DX2 analytically ! ! A54 A(6,19,13) 123.5281 calculate D2E/DX2 analytically ! ! A55 A(6,20,14) 123.5116 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.1329 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -143.6298 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 101.2367 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,4) 143.7288 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) -0.0339 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,12) -115.1674 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) -101.1067 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 115.1306 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -0.0029 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,5) 5.674 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,5) 154.3901 calculate D2E/DX2 analytically ! ! D12 D(15,1,9,5) -109.4581 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,10) 56.5289 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,14) -64.8918 calculate D2E/DX2 analytically ! ! D15 D(2,1,15,21) 178.4146 calculate D2E/DX2 analytically ! ! D16 D(3,1,15,10) -71.9681 calculate D2E/DX2 analytically ! ! D17 D(3,1,15,14) 166.6111 calculate D2E/DX2 analytically ! ! D18 D(3,1,15,21) 49.9175 calculate D2E/DX2 analytically ! ! D19 D(9,1,15,10) 173.0864 calculate D2E/DX2 analytically ! ! D20 D(9,1,15,14) 51.6656 calculate D2E/DX2 analytically ! ! D21 D(9,1,15,21) -65.028 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,5) -5.6198 calculate D2E/DX2 analytically ! ! D23 D(4,2,8,5) -154.4852 calculate D2E/DX2 analytically ! ! D24 D(12,2,8,5) 109.4541 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,11) -56.5175 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 64.9095 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,18) -178.3972 calculate D2E/DX2 analytically ! ! D28 D(4,2,12,11) 71.9825 calculate D2E/DX2 analytically ! ! D29 D(4,2,12,13) -166.5905 calculate D2E/DX2 analytically ! ! D30 D(4,2,12,18) -49.8972 calculate D2E/DX2 analytically ! ! D31 D(8,2,12,11) -173.072 calculate D2E/DX2 analytically ! ! D32 D(8,2,12,13) -51.645 calculate D2E/DX2 analytically ! ! D33 D(8,2,12,18) 65.0483 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,19) 148.6665 calculate D2E/DX2 analytically ! ! D35 D(7,5,6,20) -148.6774 calculate D2E/DX2 analytically ! ! D36 D(8,5,6,19) 27.6536 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,20) 90.3097 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,19) -90.3072 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,20) -27.6511 calculate D2E/DX2 analytically ! ! D40 D(6,5,8,2) -110.4682 calculate D2E/DX2 analytically ! ! D41 D(7,5,8,2) 128.3536 calculate D2E/DX2 analytically ! ! D42 D(9,5,8,2) 9.0308 calculate D2E/DX2 analytically ! ! D43 D(6,5,9,1) 110.4421 calculate D2E/DX2 analytically ! ! D44 D(7,5,9,1) -128.3701 calculate D2E/DX2 analytically ! ! D45 D(8,5,9,1) -9.0515 calculate D2E/DX2 analytically ! ! D46 D(5,6,19,13) 72.6365 calculate D2E/DX2 analytically ! ! D47 D(20,6,19,13) -26.0312 calculate D2E/DX2 analytically ! ! D48 D(5,6,20,14) -72.5734 calculate D2E/DX2 analytically ! ! D49 D(19,6,20,14) 26.0715 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0332 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 166.1436 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -166.177 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) -0.0002 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,1) -65.2559 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 34.4709 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -171.6968 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,1) 100.815 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -159.4582 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -5.6258 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) 65.2438 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -34.3941 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 171.6541 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) -100.8611 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 159.5009 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 5.5491 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) -70.0359 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) 54.9169 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) 169.3455 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 32.5613 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.5141 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -88.0573 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -172.5717 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -47.619 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 66.8097 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0581 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.8205 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -119.637 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.7024 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0601 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.6026 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 119.7625 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.475 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0675 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,6) -101.5133 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,6) 24.0533 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,6) 142.7621 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,1) 70.0146 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -32.669 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 172.5784 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,1) -54.9388 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.6224 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 47.625 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,1) -169.3696 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 87.9468 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -66.8058 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,6) -24.1443 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,6) 101.4259 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,6) -142.8576 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 -0.674859 -0.898005 -0.001787 2 6 0 -0.675236 -2.287222 -0.002251 3 1 0 -0.395716 -0.248105 -0.814363 4 1 0 -0.394728 -2.937319 -0.814126 5 6 0 -2.366769 -1.592929 1.331128 6 1 0 -2.199575 -1.593174 2.416991 7 1 0 -3.443467 -1.593041 1.115865 8 8 0 -1.758171 -2.740770 0.746995 9 8 0 -1.758354 -0.444900 0.747371 10 6 0 2.182943 -0.888386 0.338675 11 6 0 2.183487 -2.296141 0.338715 12 6 0 1.241924 -2.957292 1.112548 13 6 0 0.794682 -2.372035 2.436513 14 6 0 0.794432 -0.813858 2.436568 15 6 0 1.240163 -0.228243 1.112136 16 1 0 2.748154 -0.347658 -0.417982 17 1 0 2.749136 -2.836436 -0.417944 18 1 0 1.139840 -4.037454 1.018252 19 1 0 -0.188272 -2.776664 2.701711 20 1 0 -0.188363 -0.409605 2.702823 21 1 0 1.137636 0.851930 1.018332 22 1 0 1.484401 -0.450944 3.211017 23 1 0 1.483873 -2.734761 3.211769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 H 1.077298 2.212613 0.000000 4 H 2.212955 1.077242 2.689214 0.000000 5 C 2.263215 2.263013 3.208853 3.209119 0.000000 6 H 2.942533 2.942455 3.937609 3.937551 1.098659 7 H 3.065519 3.065155 3.850119 3.850553 1.098006 8 O 2.264954 1.392775 3.241527 2.081995 1.424479 9 O 1.393020 2.264781 2.081952 3.241898 1.424399 10 C 2.878027 3.200337 2.896366 3.488762 4.709695 11 C 3.200136 2.878999 3.489460 2.896091 4.710013 12 C 3.025965 2.316738 3.706015 2.528063 3.864186 13 C 3.205873 2.848758 4.061566 3.507263 3.438555 14 C 2.848064 3.206020 3.507859 4.060812 3.438334 15 C 2.314458 3.024898 2.527428 3.704382 3.862679 16 H 3.491865 3.956557 3.170323 4.091575 5.547299 17 H 3.956570 3.492959 4.092273 3.170335 5.547797 18 H 3.766930 2.720155 4.480578 2.631123 4.286013 19 H 3.327916 2.790716 4.335830 3.525556 2.832944 20 H 2.791080 3.328651 3.526992 4.335995 2.833242 21 H 2.718097 3.765948 2.630592 4.479335 4.284394 22 H 3.896714 4.284978 4.447434 5.090674 4.435045 23 H 4.284943 3.897687 5.091763 4.447246 4.434866 6 7 8 9 10 6 H 0.000000 7 H 1.800054 0.000000 8 O 2.073813 2.072093 0.000000 9 O 2.073846 2.072105 2.295870 0.000000 10 C 4.901284 5.723377 4.373834 3.987171 0.000000 11 C 4.901492 5.723716 3.987612 4.374038 1.407755 12 C 3.925087 4.879968 3.030030 3.930285 2.400993 13 C 3.093959 4.506978 3.083422 3.617326 2.920514 14 C 3.093832 4.506792 3.617102 3.083218 2.516877 15 C 3.923962 4.878430 3.928883 3.028382 1.386674 16 H 5.836815 6.499218 5.233652 4.655763 1.088292 17 H 5.837148 6.499764 4.656399 5.234011 2.165166 18 H 4.368372 5.195324 3.186446 4.623782 3.386225 19 H 2.350969 3.809483 2.507346 3.423701 3.843461 20 H 2.351066 3.809811 3.424016 2.507969 3.382531 21 H 4.367122 5.193640 4.622424 3.184642 2.140863 22 H 3.937873 5.475210 4.672149 4.072474 2.988255 23 H 3.937344 5.474944 4.072590 4.672126 3.486039 11 12 13 14 15 11 C 0.000000 12 C 1.386535 0.000000 13 C 2.517001 1.515068 0.000000 14 C 2.920209 2.558825 1.558177 0.000000 15 C 2.400884 2.729049 2.558959 1.515170 0.000000 16 H 2.165185 3.379562 4.007779 3.490390 2.151641 17 H 1.088306 2.151441 3.490484 4.007483 3.379470 18 H 2.140828 1.089066 2.214547 3.538715 3.811689 19 H 3.382292 2.145583 1.095561 2.211021 3.325902 20 H 3.843657 3.326470 2.210980 1.095535 2.145661 21 H 3.386153 3.811813 3.538757 2.214504 1.089074 22 H 3.484766 3.277826 2.183153 1.098879 2.124747 23 H 2.989363 2.124803 1.098898 2.183148 3.278794 16 17 18 19 20 16 H 0.000000 17 H 2.488778 0.000000 18 H 4.273645 2.468793 0.000000 19 H 4.924952 4.285346 2.487471 0.000000 20 H 4.285603 4.925200 4.214640 2.367059 0.000000 21 H 2.468962 4.273623 4.889385 4.214082 2.487419 22 H 3.844135 4.523216 4.217819 2.909673 1.748745 23 H 4.524573 3.845263 2.574274 1.748709 2.908908 21 22 23 21 H 0.000000 22 H 2.574023 0.000000 23 H 4.218459 2.283817 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758366 0.695404 -0.970160 2 6 0 -0.758692 -0.693812 -0.971646 3 1 0 -0.506814 1.345928 -1.791203 4 1 0 -0.505691 -1.343286 -1.793002 5 6 0 -2.404332 -0.000633 0.418533 6 1 0 -2.200615 -0.001671 1.498140 7 1 0 -3.487676 -0.000663 0.239701 8 8 0 -1.815723 -1.147995 -0.186645 9 8 0 -1.816003 1.147874 -0.184553 10 6 0 2.109291 0.704978 -0.726256 11 6 0 2.109904 -0.702777 -0.727283 12 6 0 1.195003 -1.364570 0.077370 13 6 0 0.792635 -0.780329 1.416098 14 6 0 0.792313 0.777847 1.417322 15 6 0 1.193099 1.364478 0.079049 16 1 0 2.648640 1.246308 -1.501140 17 1 0 2.649741 -1.242468 -1.502988 18 1 0 1.089849 -2.444670 -0.014235 19 1 0 -0.180798 -1.185226 1.713992 20 1 0 -0.180964 1.181831 1.716868 21 1 0 1.087416 2.444712 -0.010441 22 1 0 1.507987 1.140236 2.168334 23 1 0 1.507594 -1.143581 2.167403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100712 1.0127073 0.9486480 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.433103920675 1.314123218524 -1.833337557697 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 -1.433103920675 1.314123218524 -1.833337557697 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 -1.433103920675 1.314123218524 -1.833337557697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.433103920675 1.314123218524 -1.833337557697 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433719330573 -1.311115519412 -1.836144371006 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 C2 Shell 6 SP 3 bf 17 - 20 -1.433719330573 -1.311115519412 -1.836144371006 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 C2 Shell 7 SP 1 bf 21 - 24 -1.433719330573 -1.311115519412 -1.836144371006 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433719330573 -1.311115519412 -1.836144371006 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.957739688139 2.543434473376 -3.384884026022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.957739688139 2.543434473376 -3.384884026022 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.955617084745 -2.538442595013 -3.388282594943 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 -0.955617084745 -2.538442595013 -3.388282594943 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -4.543528368058 -0.001195904211 0.790913671075 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 -4.543528368058 -0.001195904211 0.790913671075 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 -4.543528368058 -0.001195904211 0.790913671075 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -4.543528368058 -0.001195904211 0.790913671075 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -4.158559615796 -0.003157971999 2.831073783801 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 -4.158559615796 -0.003157971999 2.831073783801 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.590752627894 -0.001252056848 0.452969693646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.590752627894 -0.001252056848 0.452969693646 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.431218686461 -2.169395608790 -0.352708321646 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 O8 Shell 22 SP 3 bf 55 - 58 -3.431218686461 -2.169395608790 -0.352708321646 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 O8 Shell 23 SP 1 bf 59 - 62 -3.431218686461 -2.169395608790 -0.352708321646 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.431218686461 -2.169395608790 -0.352708321646 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431748333932 2.169167950332 -0.348755331147 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 O9 Shell 26 SP 3 bf 70 - 73 -3.431748333932 2.169167950332 -0.348755331147 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 O9 Shell 27 SP 1 bf 74 - 77 -3.431748333932 2.169167950332 -0.348755331147 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431748333932 2.169167950332 -0.348755331147 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.985983240912 1.332215033347 -1.372425072247 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.985983240912 1.332215033347 -1.372425072247 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.985983240912 1.332215033347 -1.372425072247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.985983240912 1.332215033347 -1.372425072247 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.987140552352 -1.328055588853 -1.374365237130 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 C11 Shell 34 SP 3 bf 100 - 103 3.987140552352 -1.328055588853 -1.374365237130 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 C11 Shell 35 SP 1 bf 104 - 107 3.987140552352 -1.328055588853 -1.374365237130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.987140552352 -1.328055588853 -1.374365237130 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.258229222695 -2.578663918819 0.146207483286 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 38 SP 3 bf 115 - 118 2.258229222695 -2.578663918819 0.146207483286 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 39 SP 1 bf 119 - 122 2.258229222695 -2.578663918819 0.146207483286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.258229222695 -2.578663918819 0.146207483286 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.497862963653 -1.474608968102 2.676037726334 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 C13 Shell 42 SP 3 bf 130 - 133 1.497862963653 -1.474608968102 2.676037726334 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 C13 Shell 43 SP 1 bf 134 - 137 1.497862963653 -1.474608968102 2.676037726334 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.497862963653 -1.474608968102 2.676037726334 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497253684709 1.469918619613 2.678349547936 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 C14 Shell 46 SP 3 bf 145 - 148 1.497253684709 1.469918619613 2.678349547936 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 C14 Shell 47 SP 1 bf 149 - 152 1.497253684709 1.469918619613 2.678349547936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497253684709 1.469918619613 2.678349547936 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.254630636442 2.578489844487 0.149380560822 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 50 SP 3 bf 160 - 163 2.254630636442 2.578489844487 0.149380560822 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 51 SP 1 bf 164 - 167 2.254630636442 2.578489844487 0.149380560822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.254630636442 2.578489844487 0.149380560822 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 5.005203864930 2.355181651089 -2.836743469033 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 5.005203864930 2.355181651089 -2.836743469033 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.007284545565 -2.347924881150 -2.840235519249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.007284545565 -2.347924881150 -2.840235519249 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 2.059515740119 -4.619757200711 -0.026899542177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 2.059515740119 -4.619757200711 -0.026899542177 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.341659419663 -2.239752493349 3.238975444430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.341659419663 -2.239752493349 3.238975444430 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.341972363130 2.233336599152 3.244410874560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.341972363130 2.233336599152 3.244410874560 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.054918852349 4.619836562158 -0.019729960692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.054918852349 4.619836562158 -0.019729960692 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.849682967126 2.154733334380 4.097556778806 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 2.849682967126 2.154733334380 4.097556778806 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.848938903680 -2.161055052869 4.095797250989 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 2.848938903680 -2.161055052869 4.095797250989 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 650.5285442774 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) = -500.488668926 A.U. after 1 cycles NFock= 1 Conv=0.25D-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. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.03D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 402 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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -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 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 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 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 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 -- 0.54652 0.54788 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 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84204 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 -- 1.02721 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39833 1.42713 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16027 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27983 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.69516 0.70917 2 2S 0.00005 0.00031 -0.00038 0.03425 0.03594 3 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 4 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 5 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 6 3S 0.00033 -0.00223 0.00089 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170 4ZZ 0.00000 0.00000 0.00000 -0.00427 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00035 0.00000 -0.00037 -0.00410 -0.00228 175 2S -0.00577 0.00001 -0.00550 -0.01508 -0.01065 176 17 H 1S 0.00000 0.00000 0.00000 0.00011 0.00012 177 2S 0.00023 0.00019 0.00011 0.00169 0.00167 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00020 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00004 0.00005 181 2S 0.00011 0.00015 0.00006 0.00041 0.00088 182 20 H 1S -0.00026 0.00000 -0.00029 -0.00231 -0.00205 183 2S -0.00584 -0.00012 -0.00246 -0.01154 -0.01240 184 21 H 1S 0.00106 0.09693 0.00068 0.04241 0.00025 185 2S 0.00024 0.06457 0.00047 0.02339 -0.00063 186 22 H 1S 0.00001 -0.00001 -0.00045 -0.00122 -0.00012 187 2S -0.00013 -0.00013 -0.00665 -0.00381 -0.00091 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 189 2S 0.00001 0.00010 0.00023 0.00004 0.00006 166 167 168 169 170 166 3PY 0.05323 167 3PZ 0.00000 0.09657 168 4XX 0.00000 0.00000 0.00150 169 4YY 0.00000 0.00000 -0.00017 0.00186 170 4ZZ 0.00000 0.00000 0.00002 -0.00024 0.00145 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00011 -0.00102 0.00002 -0.00001 0.00006 175 2S -0.00026 -0.00394 0.00015 -0.00035 0.00070 176 17 H 1S 0.00006 0.00007 0.00000 0.00000 0.00000 177 2S 0.00108 0.00063 0.00000 -0.00002 0.00000 178 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 179 2S -0.00016 0.00001 0.00000 0.00000 0.00000 180 19 H 1S -0.00005 0.00002 0.00000 0.00000 0.00000 181 2S -0.00026 -0.00010 0.00000 -0.00001 0.00001 182 20 H 1S 0.00010 0.00032 0.00003 0.00000 0.00001 183 2S -0.00013 0.00540 0.00057 -0.00014 -0.00023 184 21 H 1S 0.04297 0.00017 -0.00103 0.00754 -0.00119 185 2S 0.04179 -0.00011 -0.00176 0.00685 -0.00308 186 22 H 1S 0.00015 -0.00578 0.00000 0.00000 0.00014 187 2S 0.00030 -0.01805 -0.00007 -0.00012 0.00070 188 23 H 1S -0.00011 0.00024 0.00000 0.00000 0.00000 189 2S -0.00014 0.00192 0.00001 -0.00002 0.00000 171 172 173 174 175 171 4XY 0.00042 172 4XZ 0.00000 0.00069 173 4YZ 0.00000 0.00000 0.00065 174 16 H 1S 0.00000 0.00005 0.00000 0.21693 175 2S -0.00002 0.00009 -0.00002 0.11782 0.17163 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00093 177 2S 0.00000 0.00000 0.00000 -0.00093 -0.00553 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 183 2S -0.00001 0.00030 -0.00002 0.00000 -0.00019 184 21 H 1S 0.00009 0.00001 0.00008 -0.00001 -0.00104 185 2S 0.00002 0.00000 0.00001 -0.00105 -0.00589 186 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 187 2S 0.00000 0.00008 -0.00003 0.00000 -0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21693 177 2S 0.11783 0.17165 178 18 H 1S -0.00001 -0.00104 0.21713 179 2S -0.00105 -0.00590 0.11577 0.16496 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00027 0.21593 181 2S 0.00000 -0.00019 -0.00039 -0.00001 0.11187 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 183 2S 0.00000 0.00002 0.00000 -0.00015 -0.00165 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00011 0.00039 188 23 H 1S 0.00000 0.00000 0.00000 -0.00015 -0.00052 189 2S 0.00000 -0.00005 -0.00017 -0.00034 -0.00818 181 182 183 184 185 181 2S 0.16630 182 20 H 1S -0.00165 0.21593 183 2S -0.00907 0.11186 0.16626 184 21 H 1S 0.00000 -0.00001 -0.00039 0.21714 185 2S -0.00015 -0.00027 -0.00001 0.11577 0.16496 186 22 H 1S 0.00041 -0.00052 -0.00841 0.00000 -0.00015 187 2S 0.00361 -0.00817 -0.02545 -0.00017 -0.00034 188 23 H 1S -0.00841 0.00000 0.00041 0.00000 0.00000 189 2S -0.02547 0.00038 0.00361 0.00000 -0.00011 186 187 188 189 186 22 H 1S 0.21529 187 2S 0.11393 0.15892 188 23 H 1S -0.00005 -0.00202 0.21529 189 2S -0.00202 -0.00836 0.11394 0.15894 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.70392 3 2PX 0.59315 4 2PY 0.75713 5 2PZ 0.65423 6 3S 0.49511 7 3PX 0.25387 8 3PY 0.17405 9 3PZ 0.26757 10 4XX -0.00742 11 4YY 0.00528 12 4ZZ -0.00003 13 4XY 0.01111 14 4XZ 0.01091 15 4YZ 0.01425 16 2 C 1S 1.99219 17 2S 0.70396 18 2PX 0.59320 19 2PY 0.75705 20 2PZ 0.65435 21 3S 0.49484 22 3PX 0.25387 23 3PY 0.17393 24 3PZ 0.26765 25 4XX -0.00743 26 4YY 0.00525 27 4ZZ -0.00002 28 4XY 0.01113 29 4XZ 0.01090 30 4YZ 0.01425 31 3 H 1S 0.52971 32 2S 0.30215 33 4 H 1S 0.52970 34 2S 0.30211 35 5 C 1S 1.99193 36 2S 0.70992 37 2PX 0.72996 38 2PY 0.53058 39 2PZ 0.72498 40 3S 0.45533 41 3PX 0.24759 42 3PY 0.09849 43 3PZ 0.23706 44 4XX 0.01406 45 4YY 0.00335 46 4ZZ 0.01373 47 4XY 0.01769 48 4XZ 0.00681 49 4YZ 0.01936 50 6 H 1S 0.54161 51 2S 0.31782 52 7 H 1S 0.54013 53 2S 0.30935 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93698 57 2PY 0.96368 58 2PZ 1.01223 59 3S 1.00624 60 3PX 0.52120 61 3PY 0.55969 62 3PZ 0.56866 63 4XX 0.00128 64 4YY -0.00123 65 4ZZ -0.00483 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89931 71 2PX 0.93691 72 2PY 0.96343 73 2PZ 1.01255 74 3S 1.00627 75 3PX 0.52119 76 3PY 0.55952 77 3PZ 0.56898 78 4XX 0.00129 79 4YY -0.00121 80 4ZZ -0.00485 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00695 84 10 C 1S 1.99191 85 2S 0.70499 86 2PX 0.64897 87 2PY 0.74791 88 2PZ 0.68318 89 3S 0.50004 90 3PX 0.32191 91 3PY 0.20210 92 3PZ 0.30108 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00529 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99191 100 2S 0.70503 101 2PX 0.64890 102 2PY 0.74800 103 2PZ 0.68315 104 3S 0.50001 105 3PX 0.32207 106 3PY 0.20196 107 3PZ 0.30107 108 4XX -0.01177 109 4YY 0.00154 110 4ZZ -0.00526 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70385 116 2PX 0.61232 117 2PY 0.72539 118 2PZ 0.68250 119 3S 0.59606 120 3PX 0.32780 121 3PY 0.24306 122 3PZ 0.25794 123 4XX -0.01516 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00661 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68131 131 2PX 0.72497 132 2PY 0.68462 133 2PZ 0.69615 134 3S 0.58935 135 3PX 0.33284 136 3PY 0.27014 137 3PZ 0.28725 138 4XX 0.00504 139 4YY -0.00216 140 4ZZ -0.00062 141 4XY 0.00717 142 4XZ 0.00968 143 4YZ 0.00761 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72501 147 2PY 0.68458 148 2PZ 0.69613 149 3S 0.58933 150 3PX 0.33283 151 3PY 0.27006 152 3PZ 0.28728 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70382 161 2PX 0.61237 162 2PY 0.72531 163 2PZ 0.68242 164 3S 0.59633 165 3PX 0.32758 166 3PY 0.24315 167 3PZ 0.25793 168 4XX -0.01514 169 4YY 0.01156 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35111 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53358 179 2S 0.34362 180 19 H 1S 0.53198 181 2S 0.32147 182 20 H 1S 0.53199 183 2S 0.32148 184 21 H 1S 0.53359 185 2S 0.34360 186 22 H 1S 0.52953 187 2S 0.32408 188 23 H 1S 0.52952 189 2S 0.32410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923843 0.490224 0.381030 -0.042184 -0.058184 0.004881 2 C 0.490224 4.923581 -0.042174 0.381023 -0.058167 0.004893 3 H 0.381030 -0.042174 0.540791 -0.000191 0.005646 -0.000394 4 H -0.042184 0.381023 -0.000191 0.540623 0.005651 -0.000393 5 C -0.058184 -0.058167 0.005646 0.005651 4.669037 0.360635 6 H 0.004881 0.004893 -0.000394 -0.000393 0.360635 0.665469 7 H 0.003986 0.003978 0.000082 0.000081 0.366209 -0.072757 8 O -0.039174 0.230708 0.002500 -0.036727 0.255600 -0.050922 9 O 0.230577 -0.039169 -0.036740 0.002501 0.255710 -0.050925 10 C -0.017008 -0.022864 -0.004218 0.002111 -0.000127 -0.000062 11 C -0.022807 -0.016788 0.002103 -0.004212 -0.000126 -0.000061 12 C -0.006315 0.109530 0.001042 -0.018578 0.000262 0.000712 13 C -0.014396 -0.004075 0.000285 0.000456 -0.000447 0.000525 14 C -0.004166 -0.014441 0.000466 0.000286 -0.000444 0.000519 15 C 0.109792 -0.006332 -0.018685 0.001040 0.000260 0.000715 16 H 0.000629 -0.000075 0.000299 0.000020 0.000000 0.000000 17 H -0.000073 0.000633 0.000020 0.000297 0.000000 0.000000 18 H 0.001096 -0.008885 -0.000033 -0.000376 -0.000038 0.000009 19 H 0.000553 -0.010526 -0.000050 0.000522 -0.000292 -0.001805 20 H -0.010483 0.000554 0.000522 -0.000050 -0.000290 -0.001797 21 H -0.008922 0.001104 -0.000384 -0.000034 -0.000038 0.000009 22 H 0.002067 0.000341 -0.000059 0.000003 -0.000014 0.000088 23 H 0.000341 0.002061 0.000003 -0.000059 -0.000014 0.000088 7 8 9 10 11 12 1 C 0.003986 -0.039174 0.230577 -0.017008 -0.022807 -0.006315 2 C 0.003978 0.230708 -0.039169 -0.022864 -0.016788 0.109530 3 H 0.000082 0.002500 -0.036740 -0.004218 0.002103 0.001042 4 H 0.000081 -0.036727 0.002501 0.002111 -0.004212 -0.018578 5 C 0.366209 0.255600 0.255710 -0.000127 -0.000126 0.000262 6 H -0.072757 -0.050922 -0.050925 -0.000062 -0.000061 0.000712 7 H 0.618361 -0.035477 -0.035488 0.000006 0.000006 -0.000074 8 O -0.035477 8.190460 -0.042482 0.000475 0.000577 -0.010786 9 O -0.035488 -0.042482 8.190678 0.000583 0.000473 -0.000387 10 C 0.000006 0.000475 0.000583 4.906595 0.509930 -0.043973 11 C 0.000006 0.000577 0.000473 0.509930 4.905894 0.553599 12 C -0.000074 -0.010786 -0.000387 -0.043973 0.553599 4.999123 13 C 0.000065 -0.004502 0.000317 -0.031227 -0.023534 0.374516 14 C 0.000065 0.000323 -0.004490 -0.023505 -0.031233 -0.033031 15 C -0.000074 -0.000390 -0.010808 0.553230 -0.043920 -0.022709 16 H 0.000000 0.000001 -0.000014 0.367140 -0.051737 0.006076 17 H 0.000000 -0.000014 0.000001 -0.051764 0.367123 -0.052125 18 H 0.000000 0.000523 -0.000011 0.007378 -0.042415 0.361917 19 H 0.000259 0.013092 0.000124 0.001075 0.003488 -0.033808 20 H 0.000258 0.000123 0.013061 0.003497 0.001072 0.001393 21 H 0.000000 -0.000011 0.000524 -0.042418 0.007381 0.000138 22 H -0.000002 -0.000028 0.000029 -0.005874 0.001692 0.002378 23 H -0.000002 0.000029 -0.000028 0.001684 -0.005854 -0.039441 13 14 15 16 17 18 1 C -0.014396 -0.004166 0.109792 0.000629 -0.000073 0.001096 2 C -0.004075 -0.014441 -0.006332 -0.000075 0.000633 -0.008885 3 H 0.000285 0.000466 -0.018685 0.000299 0.000020 -0.000033 4 H 0.000456 0.000286 0.001040 0.000020 0.000297 -0.000376 5 C -0.000447 -0.000444 0.000260 0.000000 0.000000 -0.000038 6 H 0.000525 0.000519 0.000715 0.000000 0.000000 0.000009 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O -0.004502 0.000323 -0.000390 0.000001 -0.000014 0.000523 9 O 0.000317 -0.004490 -0.010808 -0.000014 0.000001 -0.000011 10 C -0.031227 -0.023505 0.553230 0.367140 -0.051764 0.007378 11 C -0.023534 -0.031233 -0.043920 -0.051737 0.367123 -0.042415 12 C 0.374516 -0.033031 -0.022709 0.006076 -0.052125 0.361917 13 C 5.060541 0.333673 -0.033017 -0.000155 0.005699 -0.051205 14 C 0.333673 5.060596 0.374442 0.005697 -0.000156 0.005215 15 C -0.033017 0.374442 4.999421 -0.052129 0.006078 0.000136 16 H -0.000155 0.005697 -0.052129 0.624206 -0.007408 -0.000145 17 H 0.005699 -0.000156 0.006078 -0.007408 0.624234 -0.007996 18 H -0.051205 0.005215 0.000136 -0.000145 -0.007996 0.613632 19 H 0.352734 -0.027668 0.001384 0.000017 -0.000199 -0.000665 20 H -0.027678 0.352763 -0.033814 -0.000199 0.000017 -0.000156 21 H 0.005215 -0.051193 0.361909 -0.007993 -0.000145 -0.000004 22 H -0.034051 0.375813 -0.039431 -0.000050 -0.000001 -0.000112 23 H 0.375833 -0.034071 0.002390 -0.000001 -0.000050 -0.000656 19 20 21 22 23 1 C 0.000553 -0.010483 -0.008922 0.002067 0.000341 2 C -0.010526 0.000554 0.001104 0.000341 0.002061 3 H -0.000050 0.000522 -0.000384 -0.000059 0.000003 4 H 0.000522 -0.000050 -0.000034 0.000003 -0.000059 5 C -0.000292 -0.000290 -0.000038 -0.000014 -0.000014 6 H -0.001805 -0.001797 0.000009 0.000088 0.000088 7 H 0.000259 0.000258 0.000000 -0.000002 -0.000002 8 O 0.013092 0.000123 -0.000011 -0.000028 0.000029 9 O 0.000124 0.013061 0.000524 0.000029 -0.000028 10 C 0.001075 0.003497 -0.042418 -0.005874 0.001684 11 C 0.003488 0.001072 0.007381 0.001692 -0.005854 12 C -0.033808 0.001393 0.000138 0.002378 -0.039441 13 C 0.352734 -0.027678 0.005215 -0.034051 0.375833 14 C -0.027668 0.352763 -0.051193 0.375813 -0.034071 15 C 0.001384 -0.033814 0.361909 -0.039431 0.002390 16 H 0.000017 -0.000199 -0.007993 -0.000050 -0.000001 17 H -0.000199 0.000017 -0.000145 -0.000001 -0.000050 18 H -0.000665 -0.000156 -0.000004 -0.000112 -0.000656 19 H 0.605961 -0.012409 -0.000156 0.004407 -0.042583 20 H -0.012409 0.605915 -0.000667 -0.042558 0.004403 21 H -0.000156 -0.000667 0.613637 -0.000657 -0.000112 22 H 0.004407 -0.042558 -0.000657 0.602083 -0.012448 23 H -0.042583 0.004403 -0.000112 -0.012448 0.602113 Mulliken charges: 1 1 C 0.074694 2 C 0.074866 3 H 0.168139 4 H 0.168188 5 C 0.199169 6 H 0.140574 7 H 0.150517 8 O -0.473898 9 O -0.474038 10 C -0.110664 11 C -0.110649 12 C -0.149458 13 C -0.285574 14 C -0.285463 15 C -0.149488 16 H 0.115820 17 H 0.115830 18 H 0.122791 19 H 0.146546 20 H 0.146522 21 H 0.122817 22 H 0.146384 23 H 0.146373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242833 2 C 0.243054 5 C 0.490259 8 O -0.473898 9 O -0.474038 10 C 0.005156 11 C 0.005182 12 C -0.026667 13 C 0.007345 14 C 0.007444 15 C -0.026670 APT charges: 1 1 C 0.345404 2 C 0.346096 3 H 0.008087 4 H 0.008219 5 C 0.788505 6 H -0.070699 7 H -0.078410 8 O -0.678832 9 O -0.678165 10 C -0.099756 11 C -0.098632 12 C 0.123152 13 C 0.068939 14 C 0.068950 15 C 0.123885 16 H 0.001937 17 H 0.001886 18 H -0.027102 19 H -0.021287 20 H -0.021303 21 H -0.027085 22 H -0.041884 23 H -0.041906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353491 2 C 0.354315 5 C 0.639396 8 O -0.678832 9 O -0.678165 10 C -0.097819 11 C -0.096746 12 C 0.096050 13 C 0.005746 14 C 0.005763 15 C 0.096800 Electronic spatial extent (au): = 1462.9151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2916 Y= -0.0009 Z= -0.2506 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0606 YY= -66.2577 ZZ= -61.0978 XY= 0.0029 XZ= -2.5912 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= -1.7857 ZZ= 3.3742 XY= 0.0029 XZ= -2.5912 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3384 YYY= 0.0092 ZZZ= -4.5875 XYY= 4.5856 XXY= -0.0143 XXZ= 2.3230 XZZ= -4.2934 YZZ= -0.0051 YYZ= -4.6296 XYZ= 0.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4015 YYYY= -454.0226 ZZZZ= -400.8080 XXXY= 0.0338 XXXZ= -25.2341 YYYX= -0.0022 YYYZ= -0.0029 ZZZX= 1.4152 ZZZY= 0.0209 XXYY= -270.3172 XXZZ= -230.4645 YYZZ= -137.0174 XXYZ= -0.0210 YYXZ= -2.4748 ZZXY= -0.0055 N-N= 6.505285442774D+02 E-N=-2.466025694222D+03 KE= 4.958566854957D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176875 29.026248 2 O -19.176789 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186445 15.888566 7 O -10.186400 15.885948 8 O -10.180367 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876099 11 O -10.168859 15.885778 12 O -1.107165 2.296515 13 O -1.013194 2.785725 14 O -0.829083 1.400526 15 O -0.765909 1.721694 16 O -0.733692 1.473748 17 O -0.728675 1.513930 18 O -0.643759 1.895224 19 O -0.614529 1.756575 20 O -0.603985 1.457173 21 O -0.584674 1.408521 22 O -0.532371 1.336107 23 O -0.511527 1.178854 24 O -0.494177 0.996014 25 O -0.470195 1.352499 26 O -0.446715 1.573898 27 O -0.443552 1.142310 28 O -0.441058 1.574387 29 O -0.405579 1.357449 30 O -0.397902 1.212971 31 O -0.389632 1.719240 32 O -0.384145 1.292250 33 O -0.373274 1.574723 34 O -0.355256 2.367279 35 O -0.348812 1.413604 36 O -0.328582 1.796790 37 O -0.319425 1.469967 38 O -0.317077 1.391315 39 O -0.286256 1.368492 40 O -0.198002 1.279588 41 O -0.185595 1.798705 42 V -0.006984 1.479558 43 V 0.010187 1.673676 44 V 0.083776 0.939935 45 V 0.112320 0.984358 46 V 0.119129 1.770370 47 V 0.122481 1.842217 48 V 0.123163 1.000607 49 V 0.135171 1.073491 50 V 0.144248 1.535401 51 V 0.145258 1.041250 52 V 0.163938 1.653297 53 V 0.171447 1.388498 54 V 0.177645 1.367707 55 V 0.192701 1.270983 56 V 0.197763 2.353144 57 V 0.203003 1.219663 58 V 0.228841 1.314959 59 V 0.236117 1.143495 60 V 0.242707 1.412180 61 V 0.249120 1.439821 62 V 0.304393 1.683465 63 V 0.313626 1.479591 64 V 0.326620 1.752147 65 V 0.370134 2.525748 66 V 0.432160 1.929596 67 V 0.473977 1.814286 68 V 0.477967 1.842629 69 V 0.491398 1.615929 70 V 0.508289 2.036156 71 V 0.523166 2.095753 72 V 0.546524 2.522294 73 V 0.547876 1.756245 74 V 0.548670 2.108275 75 V 0.568900 2.371426 76 V 0.579349 2.171821 77 V 0.607436 2.323769 78 V 0.613358 1.950969 79 V 0.618231 1.942515 80 V 0.636312 2.358942 81 V 0.663094 2.521650 82 V 0.678634 2.531991 83 V 0.712837 2.399554 84 V 0.722932 2.418553 85 V 0.740946 2.512555 86 V 0.751907 2.579644 87 V 0.775355 2.174134 88 V 0.795758 2.393659 89 V 0.798768 2.614785 90 V 0.810676 2.533426 91 V 0.828476 2.500820 92 V 0.842042 2.285573 93 V 0.854433 2.766091 94 V 0.864512 2.706370 95 V 0.880610 2.597155 96 V 0.884457 2.489934 97 V 0.885201 2.710069 98 V 0.887091 2.868258 99 V 0.898058 2.577310 100 V 0.913816 2.700637 101 V 0.937171 2.656057 102 V 0.940291 2.589333 103 V 0.951222 2.714883 104 V 1.007942 2.256271 105 V 1.014401 2.335779 106 V 1.022974 2.836228 107 V 1.027212 2.465468 108 V 1.092062 3.076151 109 V 1.099189 2.654782 110 V 1.114150 2.822943 111 V 1.149196 2.615992 112 V 1.151826 2.999901 113 V 1.189416 2.470835 114 V 1.204056 2.548065 115 V 1.251291 2.394812 116 V 1.264415 2.522656 117 V 1.367265 2.620228 118 V 1.370427 2.851715 119 V 1.398330 2.557533 120 V 1.427125 2.655612 121 V 1.432158 2.569743 122 V 1.438581 2.643518 123 V 1.475732 2.604506 124 V 1.492051 2.727400 125 V 1.526430 2.731792 126 V 1.585295 2.729153 127 V 1.639978 2.848191 128 V 1.661068 2.867774 129 V 1.720429 2.847765 130 V 1.723418 2.955963 131 V 1.758450 2.890027 132 V 1.770892 3.084062 133 V 1.794195 3.089676 134 V 1.860004 3.080329 135 V 1.877764 3.223117 136 V 1.885334 3.369046 137 V 1.908418 3.243831 138 V 1.935592 3.247676 139 V 1.958248 3.419666 140 V 1.976509 3.549558 141 V 1.978367 3.699976 142 V 1.981027 3.550849 143 V 2.000549 3.502640 144 V 2.019374 3.666157 145 V 2.041555 3.521430 146 V 2.088883 3.490906 147 V 2.120240 3.689721 148 V 2.140798 3.517708 149 V 2.160267 3.640891 150 V 2.230079 3.505885 151 V 2.254873 3.549583 152 V 2.262045 3.557658 153 V 2.279835 3.600127 154 V 2.291951 3.680086 155 V 2.309561 3.817517 156 V 2.318536 3.601925 157 V 2.371177 3.779120 158 V 2.401507 3.844958 159 V 2.434366 3.875154 160 V 2.448093 3.771404 161 V 2.451441 3.854183 162 V 2.484073 3.927507 163 V 2.522289 3.909421 164 V 2.545395 4.007163 165 V 2.598894 4.362564 166 V 2.627397 4.427834 167 V 2.645172 4.262160 168 V 2.675697 4.223218 169 V 2.692957 4.304564 170 V 2.694420 4.369002 171 V 2.736156 4.291629 172 V 2.765950 4.303108 173 V 2.803870 4.577578 174 V 2.866858 4.485898 175 V 2.879926 4.651864 176 V 2.944564 4.768111 177 V 3.105785 4.916606 178 V 3.131183 4.838720 179 V 4.006251 10.862558 180 V 4.105735 10.794546 181 V 4.127668 10.147715 182 V 4.252015 10.394815 183 V 4.268096 10.250029 184 V 4.362047 10.479285 185 V 4.370187 10.258826 186 V 4.448556 10.340480 187 V 4.489353 10.367765 188 V 4.649643 10.705342 189 V 4.874498 11.552496 Total kinetic energy from orbitals= 4.958566854957D+02 Exact polarizability: 121.191 0.012 96.577 -6.401 -0.005 86.091 Approx polarizability: 204.013 0.060 180.116 -8.214 0.013 127.239 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 --- -528.8419 -6.5765 -0.0008 0.0002 0.0007 1.4959 Low frequencies --- 12.4896 98.4856 123.0119 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6378425 5.1134914 9.0338236 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 -- -528.8418 98.4807 123.0082 Red. masses -- 6.9479 4.2689 2.4712 Frc consts -- 1.1449 0.0244 0.0220 IR Inten -- 0.4129 0.0098 10.0883 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 2 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 3 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 4 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 5 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 6 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 7 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 8 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 10 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 11 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 12 6 -0.33 0.08 -0.14 0.19 -0.06 -0.02 -0.01 0.00 0.03 13 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 14 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 15 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 16 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 17 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 18 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 19 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 20 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 21 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.01 0.00 0.03 22 1 0.11 0.02 -0.11 -0.07 -0.10 -0.02 0.05 -0.01 0.02 23 1 0.11 -0.02 -0.10 0.07 -0.10 0.01 0.06 0.01 0.02 4 5 6 A A A Frequencies -- 135.1213 172.9873 199.9937 Red. masses -- 4.5130 4.0395 1.8500 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4474 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 2 6 0.06 -0.07 0.09 -0.02 0.01 -0.09 -0.01 0.02 0.00 3 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 4 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 5 6 0.00 0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 6 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 7 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 8 8 0.08 -0.02 0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 0.04 0.01 0.05 10 6 0.08 0.02 0.08 0.05 0.00 0.06 0.02 -0.03 0.02 11 6 -0.08 0.02 -0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 12 6 -0.21 0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 13 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 14 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 15 6 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 16 1 0.16 0.05 0.15 0.15 0.00 0.13 0.06 -0.02 0.06 17 1 -0.16 0.05 -0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 18 1 -0.29 0.08 -0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 19 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 20 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 21 1 0.28 0.08 0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 22 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 23 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.2504 278.3650 369.6392 Red. masses -- 6.9585 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3916 0.2561 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.25 0.00 0.05 -0.01 -0.12 -0.12 0.00 -0.16 2 6 0.12 0.25 0.00 0.05 0.01 -0.12 -0.12 0.00 -0.16 3 1 -0.22 0.31 0.01 0.08 0.03 -0.07 -0.18 0.01 -0.17 4 1 0.22 0.31 -0.01 0.08 -0.03 -0.07 -0.18 -0.01 -0.17 5 6 0.00 -0.05 0.00 0.13 0.00 -0.05 0.00 0.00 -0.01 6 1 0.00 0.08 0.00 0.04 0.00 -0.04 -0.05 0.00 0.00 7 1 0.00 -0.35 0.00 0.14 0.00 -0.13 0.01 0.00 -0.07 8 8 0.31 0.06 0.10 0.17 -0.01 0.01 0.03 -0.01 0.03 9 8 -0.31 0.06 -0.10 0.17 0.01 0.01 0.03 0.01 0.03 10 6 -0.02 -0.12 -0.04 -0.25 0.00 -0.08 0.04 0.00 0.12 11 6 0.02 -0.12 0.03 -0.25 0.00 -0.08 0.04 0.00 0.12 12 6 0.06 -0.10 0.08 -0.05 -0.01 0.10 -0.12 0.01 -0.04 13 6 0.04 -0.08 0.05 0.00 0.00 0.11 0.13 0.00 0.04 14 6 -0.04 -0.08 -0.05 0.00 0.00 0.11 0.13 0.00 0.04 15 6 -0.06 -0.10 -0.08 -0.05 0.01 0.10 -0.12 -0.01 -0.04 16 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 0.15 -0.02 0.18 17 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 0.15 0.02 0.18 18 1 0.00 -0.09 0.06 -0.08 -0.01 0.12 -0.20 0.03 -0.08 19 1 0.05 -0.10 0.06 0.01 0.00 0.14 0.19 0.01 0.28 20 1 -0.05 -0.10 -0.06 0.01 0.00 0.14 0.19 -0.01 0.28 21 1 0.00 -0.09 -0.06 -0.08 0.01 0.12 -0.20 -0.03 -0.08 22 1 -0.05 0.00 -0.07 0.02 0.01 0.09 0.32 0.00 -0.15 23 1 0.05 -0.01 0.07 0.02 -0.01 0.09 0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 507.8363 539.4772 592.9195 Red. masses -- 4.7172 4.0278 3.8969 Frc consts -- 0.7168 0.6907 0.8072 IR Inten -- 6.5691 0.8393 0.0398 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 2 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.20 0.00 -0.19 3 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.22 4 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 7 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 9 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 10 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.03 0.06 -0.17 11 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 12 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.05 14 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.07 -0.04 15 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 16 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.03 -0.34 17 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.05 0.33 18 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.03 -0.01 19 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 20 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.06 -0.08 -0.25 21 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.01 0.02 22 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.12 23 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.16 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6459 707.3986 745.7541 Red. masses -- 5.4293 1.2350 5.6455 Frc consts -- 1.1349 0.3641 1.8499 IR Inten -- 0.8930 31.6091 1.8719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.08 -0.01 -0.02 0.03 0.09 -0.02 -0.09 2 6 -0.04 -0.02 -0.07 -0.01 0.02 0.03 0.09 0.02 -0.09 3 1 -0.21 0.00 -0.15 0.26 0.06 0.19 -0.14 0.22 0.04 4 1 -0.19 0.00 -0.13 0.26 -0.06 0.19 -0.14 -0.22 0.04 5 6 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.13 0.00 0.13 6 1 -0.02 0.00 0.01 0.03 0.00 -0.02 -0.26 0.00 0.18 7 1 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 8 8 -0.01 0.01 0.01 0.01 -0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.36 0.00 10 6 0.14 -0.03 -0.16 0.04 0.02 0.04 0.03 0.01 0.04 11 6 0.14 0.03 -0.17 0.04 -0.02 0.04 0.03 -0.01 0.04 12 6 0.02 0.31 0.02 -0.01 0.05 -0.01 0.01 -0.01 0.01 13 6 -0.05 0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 6 -0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 15 6 0.01 -0.31 0.02 -0.02 -0.05 -0.01 0.01 0.01 0.01 16 1 0.04 0.22 -0.06 -0.31 -0.03 -0.25 -0.27 -0.07 -0.22 17 1 0.02 -0.21 -0.09 -0.31 0.03 -0.24 -0.27 0.07 -0.22 18 1 0.04 0.30 0.09 -0.39 0.11 -0.24 -0.20 0.02 -0.13 19 1 -0.09 -0.04 -0.05 0.00 -0.02 -0.02 -0.03 0.04 -0.07 20 1 -0.09 0.04 -0.03 0.00 0.02 -0.02 -0.03 -0.04 -0.07 21 1 0.05 -0.30 0.09 -0.39 -0.11 -0.24 -0.20 -0.02 -0.13 22 1 -0.13 0.11 0.19 0.01 -0.01 -0.02 -0.05 0.04 0.05 23 1 -0.15 -0.11 0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.8993 811.9943 834.9263 Red. masses -- 1.2027 1.8123 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7242 0.0034 19.2677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 2 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 3 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 4 1 0.37 -0.21 0.32 -0.17 0.05 -0.21 0.36 -0.21 0.42 5 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 6 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 8 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.03 0.00 -0.03 0.10 0.04 0.03 0.06 0.01 0.00 11 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 12 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 14 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 15 6 -0.02 -0.05 0.00 0.02 -0.07 0.01 0.02 -0.02 0.01 16 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.05 -0.18 17 1 0.22 -0.09 0.21 0.15 0.00 0.18 0.14 -0.04 0.18 18 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 19 1 0.07 -0.09 0.16 0.00 0.04 0.11 0.02 -0.01 0.05 20 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.02 -0.06 21 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.11 22 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.01 0.15 23 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1718 855.6437 875.8242 Red. masses -- 2.2452 1.4315 3.2609 Frc consts -- 0.9338 0.6175 1.4738 IR Inten -- 0.0201 0.2019 20.3587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 3 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 4 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.34 0.38 -0.19 5 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 10 6 -0.05 -0.01 0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 11 6 -0.05 0.01 0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 12 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 13 6 0.11 0.14 -0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 14 6 0.11 -0.14 -0.10 0.04 0.06 0.08 0.02 0.01 -0.01 15 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 16 1 -0.03 0.02 0.09 0.26 -0.01 0.15 -0.13 0.01 -0.09 17 1 -0.03 -0.02 0.09 0.26 0.01 0.14 0.14 0.01 0.10 18 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 19 1 -0.08 0.41 -0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 20 1 -0.08 -0.41 -0.35 -0.13 -0.17 -0.17 0.01 0.03 -0.06 21 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 22 1 -0.21 0.15 0.06 -0.22 0.31 0.21 -0.01 0.03 0.00 23 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8057 948.6904 961.8729 Red. masses -- 2.2213 3.1667 1.2952 Frc consts -- 1.1193 1.6792 0.7060 IR Inten -- 0.6119 48.4100 1.6070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 -0.03 0.03 2 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 0.03 0.03 3 1 0.01 0.10 0.11 -0.39 0.20 0.06 -0.13 -0.20 -0.15 4 1 -0.01 0.10 -0.11 0.39 0.19 -0.06 -0.12 0.20 -0.15 5 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 -0.01 6 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 -0.01 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 0.01 0.02 -0.01 9 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 0.01 -0.02 -0.01 10 6 0.04 -0.04 -0.04 0.02 0.01 0.04 -0.03 0.03 -0.05 11 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 -0.03 -0.02 -0.04 12 6 0.01 0.12 0.09 0.00 -0.03 -0.02 0.05 -0.01 0.06 13 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 0.04 -0.02 14 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 -0.04 -0.02 15 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 0.00 0.06 16 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 0.26 0.10 0.21 17 1 -0.22 -0.24 0.07 0.22 0.03 0.11 0.23 -0.09 0.19 18 1 0.05 0.11 0.25 -0.05 -0.02 -0.08 -0.49 0.07 -0.16 19 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 0.03 -0.01 0.01 20 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 0.03 0.02 0.00 21 1 -0.05 0.11 -0.26 0.06 -0.02 0.08 -0.50 -0.07 -0.15 22 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 0.01 -0.15 0.02 23 1 0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 0.15 0.01 25 26 27 A A A Frequencies -- 962.4939 1007.0612 1012.0988 Red. masses -- 1.7848 5.4119 1.7601 Frc consts -- 0.9742 3.2338 1.0623 IR Inten -- 12.9517 19.6469 7.3904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.21 0.06 -0.19 0.02 0.02 0.01 2 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 3 1 -0.07 0.05 0.00 0.15 0.24 -0.08 -0.08 -0.01 -0.05 4 1 0.08 0.03 0.02 0.15 -0.24 -0.08 0.08 -0.01 0.05 5 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 6 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 7 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 8 8 0.00 -0.03 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 9 8 0.00 -0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 10 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 11 6 0.03 0.04 0.12 0.00 0.00 -0.03 0.08 -0.06 -0.05 12 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 14 6 0.02 0.04 0.06 -0.01 -0.02 0.00 0.02 -0.03 -0.08 15 6 0.01 -0.10 0.01 0.02 0.03 0.04 0.05 0.09 0.04 16 1 0.50 0.13 0.32 0.08 0.01 0.03 0.15 0.03 0.27 17 1 -0.53 0.14 -0.34 0.09 -0.01 0.04 -0.15 0.02 -0.27 18 1 0.16 -0.12 0.00 -0.24 0.00 -0.03 0.48 0.00 0.33 19 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 20 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 21 1 -0.11 -0.11 0.01 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 22 1 -0.06 0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 23 1 0.06 0.07 -0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 28 29 30 A A A Frequencies -- 1022.2396 1053.6265 1071.1433 Red. masses -- 2.7682 1.9942 2.0401 Frc consts -- 1.7043 1.3043 1.3791 IR Inten -- 5.1867 5.9497 96.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 2 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 3 1 0.01 0.13 0.09 -0.06 0.00 0.03 0.29 -0.50 -0.17 4 1 0.01 -0.13 0.08 0.06 0.00 -0.03 0.29 0.50 -0.16 5 6 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 6 1 0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 0.11 7 1 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.11 8 8 -0.01 0.00 0.01 -0.02 0.01 0.01 0.07 0.00 -0.06 9 8 -0.01 0.00 0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 10 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 11 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 12 6 -0.05 -0.14 -0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 13 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 14 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 15 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 16 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 17 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 18 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 19 1 -0.05 0.32 0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 20 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 21 1 -0.15 0.16 0.33 0.13 0.07 0.06 0.14 0.03 0.08 22 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 23 1 -0.04 0.17 0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 31 32 33 A A A Frequencies -- 1095.3104 1111.4544 1158.1750 Red. masses -- 3.1547 1.7231 1.4830 Frc consts -- 2.2299 1.2541 1.1720 IR Inten -- 0.6404 0.6259 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 0.01 2 6 0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 3 1 -0.59 -0.11 -0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 4 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 5 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 6 1 0.00 0.19 0.00 0.01 0.00 -0.01 -0.61 0.00 0.29 7 1 0.00 0.16 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 8 8 -0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 9 8 0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 10 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 11 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 12 6 -0.02 -0.01 -0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 15 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 16 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 0.01 -0.02 -0.01 17 1 0.01 0.01 0.02 -0.13 -0.47 0.10 0.01 0.02 -0.01 18 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 -0.02 0.00 0.02 19 1 -0.01 0.04 -0.09 0.01 -0.16 -0.12 0.01 -0.03 -0.02 20 1 0.01 0.05 0.09 0.01 0.16 -0.12 0.01 0.03 -0.02 21 1 -0.04 -0.03 -0.02 -0.10 0.03 0.31 -0.02 0.00 0.02 22 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 -0.01 -0.03 0.02 23 1 -0.05 -0.01 0.08 0.03 -0.24 -0.12 -0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1184.5324 1184.7893 1206.2032 Red. masses -- 1.1419 1.1712 1.8406 Frc consts -- 0.9440 0.9686 1.5778 IR Inten -- 45.2830 1.7105 208.3210 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 2 6 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.06 -0.05 0.05 3 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 4 1 0.00 0.03 -0.04 0.00 -0.01 0.01 -0.31 -0.31 0.18 5 6 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.06 6 1 -0.05 0.00 0.01 0.01 -0.02 0.00 0.03 0.00 0.03 7 1 0.04 0.00 -0.06 -0.01 0.02 0.01 -0.09 0.00 0.09 8 8 -0.03 0.00 0.02 0.01 0.00 0.00 0.10 -0.02 -0.08 9 8 -0.03 0.00 0.02 0.01 0.00 0.00 0.10 0.02 -0.08 10 6 -0.02 0.02 0.02 -0.02 0.03 0.01 0.00 0.01 0.00 11 6 -0.01 -0.01 0.01 0.02 0.04 -0.02 0.00 -0.01 0.00 12 6 0.01 0.00 0.00 -0.05 -0.04 0.05 -0.01 -0.01 0.00 13 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.00 -0.01 14 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 15 6 0.03 -0.01 -0.02 0.04 -0.03 -0.05 -0.01 0.01 0.00 16 1 -0.20 0.44 0.18 -0.13 0.28 0.11 -0.10 0.23 0.09 17 1 -0.14 -0.30 0.12 0.19 0.42 -0.17 -0.10 -0.23 0.09 18 1 0.13 0.01 -0.27 -0.32 -0.05 0.52 0.10 0.00 -0.18 19 1 -0.06 0.27 0.18 0.02 -0.11 -0.07 0.02 -0.01 -0.02 20 1 -0.06 -0.29 0.19 0.00 0.00 0.00 0.02 0.01 -0.02 21 1 0.24 -0.03 -0.45 0.25 -0.04 -0.38 0.10 0.00 -0.18 22 1 0.01 0.01 -0.04 -0.01 -0.11 0.05 -0.07 -0.27 0.20 23 1 0.02 -0.04 -0.06 0.00 -0.09 -0.04 -0.07 0.27 0.20 37 38 39 A A A Frequencies -- 1208.0826 1236.3034 1298.8912 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0165 22.2920 3.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 2 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 3 1 -0.02 0.03 0.02 -0.21 0.15 0.07 -0.03 0.05 0.02 4 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 0.03 0.05 -0.02 5 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 6 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 7 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 8 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.04 0.01 0.02 0.02 0.00 0.01 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 0.02 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 -0.02 15 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.01 16 1 0.00 0.01 0.00 0.05 -0.14 -0.05 0.02 -0.02 0.00 17 1 0.00 0.01 0.00 0.05 0.14 -0.05 -0.02 -0.02 0.00 18 1 -0.01 0.00 0.01 -0.10 0.02 0.03 0.01 0.01 -0.04 19 1 0.00 0.01 0.00 -0.06 0.22 0.21 -0.07 0.40 0.14 20 1 0.00 0.01 0.00 -0.06 -0.22 0.21 0.07 0.40 -0.14 21 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 -0.01 0.01 0.04 22 1 0.00 -0.01 0.00 0.10 0.41 -0.33 -0.04 -0.51 0.21 23 1 0.00 -0.01 0.00 0.11 -0.41 -0.33 0.04 -0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2772 1318.7094 1371.3543 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0262 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 2 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 3 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 4 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 8 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 11 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 12 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 15 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 16 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 17 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 18 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 19 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 20 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 21 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 22 1 0.01 0.05 -0.03 0.07 0.23 -0.18 -0.08 -0.24 0.18 23 1 -0.01 0.05 0.03 0.07 -0.22 -0.17 0.08 -0.24 -0.19 43 44 45 A A A Frequencies -- 1403.4403 1453.8239 1464.5455 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1954 1.6845 IR Inten -- 2.7750 81.0592 4.2244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 2 6 0.00 0.00 0.00 -0.06 -0.21 0.01 -0.04 -0.03 0.03 3 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.13 0.05 4 1 -0.01 0.00 -0.01 0.38 0.15 -0.17 0.10 0.14 -0.05 5 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 6 1 0.00 0.04 0.00 0.02 -0.01 0.01 0.00 0.70 0.00 7 1 0.00 0.04 0.00 -0.02 -0.01 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 9 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 10 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 11 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 12 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 13 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 15 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 16 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 17 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 18 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 19 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 20 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 -0.01 22 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 23 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8098 1521.1382 1540.2776 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0390 1.3317 6.2128 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 2 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 3 1 -0.11 0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 -0.05 4 1 -0.11 -0.04 0.06 0.01 0.01 0.00 0.06 0.03 -0.05 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 7 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.08 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 11 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 12 6 -0.09 0.00 0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 14 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 15 6 -0.09 0.00 0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 16 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 17 1 0.20 0.23 -0.18 0.01 0.06 -0.01 0.03 0.05 -0.02 18 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 0.02 0.03 19 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 20 1 0.01 0.09 -0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 21 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 22 1 0.06 0.05 -0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 23 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 49 50 51 A A A Frequencies -- 1559.5833 1583.0552 1601.7071 Red. masses -- 2.9916 1.0961 3.6476 Frc consts -- 4.2871 1.6184 5.5134 IR Inten -- 8.0818 7.1355 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 4 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 5 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 6 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 7 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.15 0.12 0.16 11 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 12 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.15 -0.08 0.17 13 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 14 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 15 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 16 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.44 -0.04 17 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 18 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 19 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 20 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 21 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 22 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 23 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 52 53 54 A A A Frequencies -- 3017.4021 3020.9636 3036.3275 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5778 106.8733 72.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.19 0.00 0.82 -0.01 0.00 -0.05 7 1 0.00 0.00 0.00 -0.52 0.00 -0.12 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 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 6 -0.03 0.02 -0.04 0.00 0.00 0.00 0.02 -0.02 0.04 14 6 0.03 0.02 0.04 0.00 0.00 0.00 0.02 0.02 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 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 0.19 0.07 -0.04 20 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 0.19 -0.07 -0.04 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.02 -0.45 -0.21 -0.46 23 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 -0.45 0.21 -0.45 55 56 57 A A A Frequencies -- 3061.1657 3069.0891 3087.3670 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1579 6.0494 6.1417 IR Inten -- 86.3649 7.6603 35.9330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 7 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 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 6 -0.01 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 19 1 0.06 0.02 -0.02 0.63 0.25 -0.18 0.60 0.24 -0.18 20 1 0.06 -0.02 -0.02 -0.62 0.24 0.18 0.61 -0.24 -0.18 21 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 22 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 0.12 0.07 0.14 23 1 0.00 0.00 0.00 0.07 -0.04 0.09 0.12 -0.07 0.14 58 59 60 A A A Frequencies -- 3153.4876 3159.2491 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9191 5.7985 49.5602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.02 0.03 -0.01 -0.01 0.02 0.02 0.02 -0.03 11 6 0.02 -0.02 -0.03 -0.01 0.01 0.02 -0.02 0.02 0.03 12 6 0.01 0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 16 1 0.25 0.25 -0.35 0.15 0.15 -0.21 -0.25 -0.25 0.36 17 1 -0.25 0.25 0.35 0.15 -0.15 -0.22 0.25 -0.25 -0.36 18 1 -0.05 -0.50 -0.05 0.07 0.63 0.06 -0.05 -0.49 -0.04 19 1 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 20 1 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 21 1 0.05 -0.50 0.04 0.07 -0.63 0.06 0.05 -0.48 0.04 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8062 3290.8937 3307.6488 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7692 0.0870 1.5883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.04 2 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.05 3 1 0.00 0.00 0.00 -0.18 -0.44 0.54 -0.17 -0.42 0.51 4 1 0.00 0.00 0.00 0.18 -0.42 -0.52 -0.18 0.44 0.54 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 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.30 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 944.855441782.095661902.43504 X 0.99987 0.00000 -0.01598 Y -0.00001 1.00000 -0.00023 Z 0.01598 0.00023 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 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.2 (Joules/Mol) 121.69818 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.69 176.98 194.41 248.89 287.75 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.42 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.93 1456.18 1470.77 1515.93 1541.13 1575.91 1599.13 1666.35 1704.28 1704.65 1735.46 1738.16 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.36 4346.49 4368.59 4404.33 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193938 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294731 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.085 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 23.567 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.053 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 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 0.431337D-73 -73.365183 -168.929576 Total V=0 0.691983D+16 15.840096 36.473168 Vib (Bot) 0.913247D-87 -87.039412 -200.415652 Vib (Bot) 1 0.208455D+01 0.319011 0.734551 Vib (Bot) 2 0.166016D+01 0.220150 0.506914 Vib (Bot) 3 0.150679D+01 0.178052 0.409979 Vib (Bot) 4 0.116383D+01 0.065890 0.151717 Vib (Bot) 5 0.997010D+00 -0.001300 -0.002994 Vib (Bot) 6 0.801220D+00 -0.096248 -0.221620 Vib (Bot) 7 0.691277D+00 -0.160348 -0.369215 Vib (Bot) 8 0.492653D+00 -0.307459 -0.707950 Vib (Bot) 9 0.321376D+00 -0.492986 -1.135142 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224762 Vib (Bot) 11 0.253670D+00 -0.595730 -1.371720 Vib (Bot) 12 0.251807D+00 -0.598931 -1.379091 Vib (V=0) 0.146510D+03 2.165867 4.987093 Vib (V=0) 1 0.264367D+01 0.422208 0.972169 Vib (V=0) 2 0.223382D+01 0.349048 0.803713 Vib (V=0) 3 0.208758D+01 0.319643 0.736005 Vib (V=0) 4 0.176669D+01 0.247160 0.569108 Vib (V=0) 5 0.161536D+01 0.208270 0.479558 Vib (V=0) 6 0.144443D+01 0.159697 0.367717 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120193D+01 0.079880 0.183929 Vib (V=0) 9 0.109438D+01 0.039167 0.090184 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025579 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640692D+06 5.806650 13.370305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048332 0.000001516 -0.000016919 2 6 0.000055506 -0.000008938 0.000017497 3 1 0.000012813 0.000000073 0.000010322 4 1 -0.000012460 0.000000043 -0.000011630 5 6 0.000000606 0.000003335 -0.000000841 6 1 0.000004259 -0.000000106 0.000002722 7 1 0.000000129 0.000003824 -0.000000415 8 8 -0.000012664 0.000002870 -0.000003057 9 8 0.000009071 0.000000542 0.000004172 10 6 -0.000027648 0.000002673 0.000006834 11 6 0.000030022 0.000005935 -0.000006439 12 6 -0.000039097 -0.000008610 -0.000008894 13 6 0.000001349 0.000002254 0.000015158 14 6 -0.000000250 0.000003018 -0.000007257 15 6 0.000031516 -0.000009684 0.000010205 16 1 -0.000001534 0.000000703 -0.000001635 17 1 0.000000928 0.000001247 0.000001078 18 1 0.000010646 -0.000001907 0.000005071 19 1 0.000002944 -0.000000345 -0.000008501 20 1 -0.000007170 0.000001918 -0.000001941 21 1 -0.000008870 -0.000001770 -0.000006921 22 1 -0.000000331 0.000000404 0.000001888 23 1 -0.000001434 0.000001007 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055506 RMS 0.000013395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018425 RMS 0.000003609 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 0.01858 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 --- 0.18372 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 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: R4 R7 D2 D4 D11 1 -0.56594 -0.56480 0.16962 -0.16957 -0.14504 D23 D3 D7 R1 D55 1 0.14488 0.11842 -0.11836 0.11436 0.11061 Angle between quadratic step and forces= 67.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035044 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R2 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R3 2.63243 0.00000 0.00000 -0.00022 -0.00022 2.63221 R4 4.37369 0.00000 0.00000 0.00214 0.00214 4.37584 R5 2.03569 0.00001 0.00000 0.00005 0.00005 2.03574 R6 2.63196 0.00001 0.00000 0.00024 0.00024 2.63220 R7 4.37800 -0.00001 0.00000 -0.00204 -0.00204 4.37596 R8 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R9 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R10 2.69188 0.00000 0.00000 -0.00008 -0.00008 2.69180 R11 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R12 4.44269 0.00000 0.00000 -0.00152 -0.00152 4.44116 R13 4.44287 -0.00001 0.00000 -0.00172 -0.00172 4.44115 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62043 -0.00002 0.00000 -0.00014 -0.00014 2.62030 R16 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R17 2.62017 0.00002 0.00000 0.00012 0.00012 2.62029 R18 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R19 2.86306 0.00001 0.00000 0.00010 0.00010 2.86316 R20 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R23 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R24 2.86326 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R25 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R26 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R27 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A1 2.21816 0.00000 0.00000 0.00037 0.00037 2.21853 A2 1.90206 0.00001 0.00000 0.00022 0.00022 1.90228 A3 1.86478 0.00000 0.00000 -0.00047 -0.00047 1.86430 A4 1.99430 0.00000 0.00000 0.00021 0.00021 1.99452 A5 1.54485 0.00000 0.00000 -0.00070 -0.00070 1.54415 A6 1.86566 0.00000 0.00000 -0.00009 -0.00009 1.86557 A7 2.21888 0.00000 0.00000 -0.00035 -0.00035 2.21854 A8 1.90252 -0.00001 0.00000 -0.00024 -0.00024 1.90228 A9 1.86382 0.00000 0.00000 0.00047 0.00047 1.86428 A10 1.99476 0.00000 0.00000 -0.00024 -0.00024 1.99452 A11 1.54342 0.00000 0.00000 0.00070 0.00070 1.54413 A12 1.86543 0.00000 0.00000 0.00015 0.00015 1.86558 A13 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A14 1.91781 0.00000 0.00000 0.00007 0.00007 1.91788 A15 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A16 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A17 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A18 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A19 1.82348 0.00000 0.00000 0.00050 0.00050 1.82398 A20 1.82371 0.00000 0.00000 0.00028 0.00028 1.82399 A21 1.05509 0.00000 0.00000 0.00045 0.00045 1.05553 A22 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A23 1.86552 0.00000 0.00000 -0.00008 -0.00008 1.86544 A24 2.06725 0.00001 0.00000 0.00016 0.00016 2.06741 A25 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09053 A26 2.09946 0.00000 0.00000 -0.00007 -0.00007 2.09938 A27 2.06757 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A28 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A29 2.09931 0.00000 0.00000 0.00007 0.00007 2.09938 A30 1.72691 0.00000 0.00000 0.00042 0.00042 1.72733 A31 1.63533 0.00000 0.00000 0.00044 0.00044 1.63577 A32 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A33 2.09899 0.00000 0.00000 -0.00021 -0.00021 2.09878 A34 2.08090 0.00000 0.00000 -0.00009 -0.00009 2.08082 A35 2.01654 0.00000 0.00000 -0.00009 -0.00009 2.01644 A36 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A37 1.91104 0.00000 0.00000 -0.00005 -0.00005 1.91099 A38 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A39 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A40 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A41 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A42 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A43 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A44 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A45 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91100 A46 1.87936 0.00000 0.00000 0.00011 0.00011 1.87947 A47 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A48 1.72777 0.00000 0.00000 -0.00043 -0.00043 1.72735 A49 1.63629 0.00000 0.00000 -0.00049 -0.00049 1.63580 A50 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A51 2.09853 0.00000 0.00000 0.00024 0.00024 2.09877 A52 2.08075 0.00000 0.00000 0.00007 0.00007 2.08081 A53 2.01633 0.00000 0.00000 0.00011 0.00011 2.01644 A54 2.15597 0.00000 0.00000 -0.00029 -0.00029 2.15568 A55 2.15568 0.00000 0.00000 -0.00001 -0.00001 2.15568 D1 0.00232 -0.00001 0.00000 -0.00229 -0.00229 0.00003 D2 -2.50681 0.00000 0.00000 -0.00082 -0.00082 -2.50763 D3 1.76691 -0.00001 0.00000 -0.00112 -0.00112 1.76580 D4 2.50854 0.00000 0.00000 -0.00088 -0.00088 2.50766 D5 -0.00059 0.00001 0.00000 0.00058 0.00058 -0.00001 D6 -2.01005 0.00000 0.00000 0.00029 0.00029 -2.00976 D7 -1.76465 -0.00001 0.00000 -0.00113 -0.00113 -1.76577 D8 2.00941 0.00000 0.00000 0.00034 0.00034 2.00975 D9 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D10 0.09903 -0.00001 0.00000 -0.00010 -0.00010 0.09893 D11 2.69462 0.00000 0.00000 0.00117 0.00117 2.69578 D12 -1.91040 0.00000 0.00000 0.00039 0.00039 -1.91001 D13 0.98662 0.00000 0.00000 -0.00009 -0.00009 0.98653 D14 -1.13258 0.00000 0.00000 -0.00016 -0.00016 -1.13273 D15 3.11392 0.00000 0.00000 -0.00016 -0.00016 3.11377 D16 -1.25608 0.00000 0.00000 -0.00013 -0.00013 -1.25621 D17 2.90791 0.00000 0.00000 -0.00019 -0.00019 2.90772 D18 0.87123 0.00000 0.00000 -0.00019 -0.00019 0.87103 D19 3.02093 0.00000 0.00000 -0.00012 -0.00012 3.02081 D20 0.90173 0.00000 0.00000 -0.00018 -0.00018 0.90155 D21 -1.13495 0.00000 0.00000 -0.00018 -0.00018 -1.13513 D22 -0.09808 -0.00001 0.00000 -0.00084 -0.00084 -0.09892 D23 -2.69627 0.00000 0.00000 0.00047 0.00047 -2.69581 D24 1.91033 0.00000 0.00000 -0.00033 -0.00033 1.91000 D25 -0.98642 0.00000 0.00000 -0.00009 -0.00009 -0.98651 D26 1.13288 0.00000 0.00000 -0.00014 -0.00014 1.13275 D27 -3.11362 0.00000 0.00000 -0.00013 -0.00013 -3.11375 D28 1.25633 0.00000 0.00000 -0.00011 -0.00011 1.25622 D29 -2.90755 0.00000 0.00000 -0.00015 -0.00015 -2.90770 D30 -0.87087 0.00000 0.00000 -0.00015 -0.00015 -0.87102 D31 -3.02068 0.00000 0.00000 -0.00012 -0.00012 -3.02079 D32 -0.90138 0.00000 0.00000 -0.00016 -0.00016 -0.90154 D33 1.13531 0.00000 0.00000 -0.00016 -0.00016 1.13515 D34 2.59472 0.00000 0.00000 -0.00020 -0.00020 2.59452 D35 -2.59491 0.00000 0.00000 0.00039 0.00039 -2.59452 D36 0.48265 0.00000 0.00000 -0.00033 -0.00033 0.48232 D37 1.57620 0.00000 0.00000 0.00026 0.00026 1.57646 D38 -1.57616 0.00000 0.00000 -0.00030 -0.00030 -1.57646 D39 -0.48260 0.00000 0.00000 0.00029 0.00029 -0.48232 D40 -1.92803 0.00000 0.00000 0.00083 0.00083 -1.92720 D41 2.24019 0.00000 0.00000 0.00072 0.00072 2.24092 D42 0.15762 0.00000 0.00000 0.00077 0.00077 0.15839 D43 1.92758 0.00000 0.00000 -0.00038 -0.00038 1.92720 D44 -2.24048 0.00000 0.00000 -0.00044 -0.00044 -2.24092 D45 -0.15798 0.00000 0.00000 -0.00041 -0.00041 -0.15839 D46 1.26775 0.00000 0.00000 0.00005 0.00005 1.26779 D47 -0.45433 0.00000 0.00000 -0.00009 -0.00009 -0.45442 D48 -1.26665 0.00000 0.00000 -0.00110 -0.00110 -1.26775 D49 0.45503 0.00000 0.00000 -0.00059 -0.00059 0.45444 D50 -0.00058 0.00001 0.00000 0.00057 0.00057 -0.00001 D51 2.89975 0.00000 0.00000 0.00027 0.00027 2.90002 D52 -2.90034 0.00000 0.00000 0.00031 0.00031 -2.90003 D53 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -1.13893 0.00000 0.00000 0.00009 0.00009 -1.13884 D55 0.60163 0.00000 0.00000 -0.00069 -0.00069 0.60094 D56 -2.99667 0.00000 0.00000 0.00037 0.00037 -2.99630 D57 1.75955 0.00000 0.00000 0.00036 0.00036 1.75991 D58 -2.78307 0.00000 0.00000 -0.00042 -0.00042 -2.78349 D59 -0.09819 0.00000 0.00000 0.00064 0.00064 -0.09755 D60 1.13872 0.00000 0.00000 0.00010 0.00010 1.13882 D61 -0.60029 0.00000 0.00000 -0.00062 -0.00062 -0.60091 D62 2.99593 0.00000 0.00000 0.00036 0.00036 2.99629 D63 -1.76036 0.00000 0.00000 0.00042 0.00042 -1.75994 D64 2.78382 0.00000 0.00000 -0.00031 -0.00031 2.78351 D65 0.09685 0.00000 0.00000 0.00067 0.00067 0.09752 D66 -1.22236 0.00000 0.00000 0.00016 0.00016 -1.22219 D67 0.95848 0.00000 0.00000 0.00015 0.00015 0.95863 D68 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D69 0.56830 0.00000 0.00000 0.00088 0.00088 0.56918 D70 2.74914 0.00000 0.00000 0.00087 0.00087 2.75001 D71 -1.53689 0.00000 0.00000 0.00089 0.00089 -1.53600 D72 -3.01195 0.00000 0.00000 -0.00006 -0.00006 -3.01201 D73 -0.83111 0.00000 0.00000 -0.00007 -0.00007 -0.83118 D74 1.16605 0.00000 0.00000 -0.00005 -0.00005 1.16599 D75 0.00101 0.00000 0.00000 -0.00098 -0.00098 0.00003 D76 2.16108 0.00000 0.00000 -0.00105 -0.00105 2.16002 D77 -2.08806 0.00000 0.00000 -0.00109 -0.00109 -2.08915 D78 -2.15901 0.00000 0.00000 -0.00095 -0.00095 -2.15996 D79 0.00105 0.00000 0.00000 -0.00102 -0.00102 0.00003 D80 2.03510 0.00000 0.00000 -0.00105 -0.00105 2.03405 D81 2.09025 0.00000 0.00000 -0.00104 -0.00104 2.08921 D82 -2.03287 0.00000 0.00000 -0.00111 -0.00111 -2.03398 D83 0.00118 0.00000 0.00000 -0.00114 -0.00114 0.00004 D84 -1.77174 0.00000 0.00000 0.00048 0.00048 -1.77127 D85 0.41981 0.00000 0.00000 0.00048 0.00048 0.42029 D86 2.49167 0.00000 0.00000 0.00054 0.00054 2.49221 D87 1.22199 0.00000 0.00000 0.00020 0.00020 1.22218 D88 -0.57018 0.00000 0.00000 0.00095 0.00095 -0.56923 D89 3.01206 0.00000 0.00000 -0.00006 -0.00006 3.01200 D90 -0.95886 0.00000 0.00000 0.00022 0.00022 -0.95865 D91 -2.75103 0.00000 0.00000 0.00097 0.00097 -2.75006 D92 0.83121 0.00000 0.00000 -0.00004 -0.00004 0.83117 D93 -2.95606 0.00000 0.00000 0.00023 0.00023 -2.95582 D94 1.53496 0.00000 0.00000 0.00099 0.00099 1.53595 D95 -1.16598 0.00000 0.00000 -0.00003 -0.00003 -1.16601 D96 -0.42140 0.00000 0.00000 0.00105 0.00105 -0.42034 D97 1.77022 0.00000 0.00000 0.00100 0.00100 1.77121 D98 -2.49334 0.00000 0.00000 0.00107 0.00107 -2.49226 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-6.906572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,9) 1.393 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3145 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0772 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3928 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3167 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0987 -DE/DX = 0.0 ! ! R9 R(5,7) 1.098 -DE/DX = 0.0 ! ! R10 R(5,8) 1.4245 -DE/DX = 0.0 ! ! R11 R(5,9) 1.4244 -DE/DX = 0.0 ! ! R12 R(6,19) 2.351 -DE/DX = 0.0 ! ! R13 R(6,20) 2.3511 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3867 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3865 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0956 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0989 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5152 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.0913 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.98 -DE/DX = 0.0 ! ! A3 A(2,1,15) 106.844 -DE/DX = 0.0 ! ! A4 A(3,1,9) 114.2651 -DE/DX = 0.0 ! ! A5 A(3,1,15) 88.5131 -DE/DX = 0.0 ! ! A6 A(9,1,15) 106.8943 -DE/DX = 0.0 ! ! A7 A(1,2,4) 127.1327 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.0064 -DE/DX = 0.0 ! ! A9 A(1,2,12) 106.7888 -DE/DX = 0.0 ! ! A10 A(4,2,8) 114.2915 -DE/DX = 0.0 ! ! A11 A(4,2,12) 88.4315 -DE/DX = 0.0 ! ! A12 A(8,2,12) 106.8812 -DE/DX = 0.0 ! ! A13 A(6,5,7) 110.0593 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.8826 -DE/DX = 0.0 ! ! A15 A(6,5,9) 109.8909 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.7841 -DE/DX = 0.0 ! ! A17 A(7,5,9) 109.7906 -DE/DX = 0.0 ! ! A18 A(8,5,9) 107.3917 -DE/DX = 0.0 ! ! A19 A(5,6,19) 104.4777 -DE/DX = 0.0 ! ! A20 A(5,6,20) 104.4911 -DE/DX = 0.0 ! ! A21 A(19,6,20) 60.4519 -DE/DX = 0.0 ! ! A22 A(2,8,5) 106.8814 -DE/DX = 0.0 ! ! A23 A(1,9,5) 106.8863 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4446 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7804 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2899 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4629 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7777 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2818 -DE/DX = 0.0 ! ! A30 A(2,12,11) 98.9447 -DE/DX = 0.0 ! ! A31 A(2,12,13) 93.6975 -DE/DX = 0.0 ! ! A32 A(2,12,18) 99.6502 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2631 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2269 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.539 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7287 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.4946 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.6893 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.6652 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.2784 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6653 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7321 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6634 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.2798 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.4952 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.6793 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6714 -DE/DX = 0.0 ! ! A48 A(1,15,10) 98.994 -DE/DX = 0.0 ! ! A49 A(1,15,14) 93.7525 -DE/DX = 0.0 ! ! A50 A(1,15,21) 99.6523 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2367 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2179 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.527 -DE/DX = 0.0 ! ! A54 A(6,19,13) 123.5281 -DE/DX = 0.0 ! ! A55 A(6,20,14) 123.5116 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.1329 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -143.6298 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 101.2367 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) 143.7288 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -0.0339 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) -115.1674 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) -101.1067 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 115.1306 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -0.0029 -DE/DX = 0.0 ! ! D10 D(2,1,9,5) 5.674 -DE/DX = 0.0 ! ! D11 D(3,1,9,5) 154.3901 -DE/DX = 0.0 ! ! D12 D(15,1,9,5) -109.4581 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 56.5289 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) -64.8918 -DE/DX = 0.0 ! ! D15 D(2,1,15,21) 178.4146 -DE/DX = 0.0 ! ! D16 D(3,1,15,10) -71.9681 -DE/DX = 0.0 ! ! D17 D(3,1,15,14) 166.6111 -DE/DX = 0.0 ! ! D18 D(3,1,15,21) 49.9175 -DE/DX = 0.0 ! ! D19 D(9,1,15,10) 173.0864 -DE/DX = 0.0 ! ! D20 D(9,1,15,14) 51.6656 -DE/DX = 0.0 ! ! D21 D(9,1,15,21) -65.028 -DE/DX = 0.0 ! ! D22 D(1,2,8,5) -5.6198 -DE/DX = 0.0 ! ! D23 D(4,2,8,5) -154.4852 -DE/DX = 0.0 ! ! D24 D(12,2,8,5) 109.4541 -DE/DX = 0.0 ! ! D25 D(1,2,12,11) -56.5175 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 64.9095 -DE/DX = 0.0 ! ! D27 D(1,2,12,18) -178.3972 -DE/DX = 0.0 ! ! D28 D(4,2,12,11) 71.9825 -DE/DX = 0.0 ! ! D29 D(4,2,12,13) -166.5905 -DE/DX = 0.0 ! ! D30 D(4,2,12,18) -49.8972 -DE/DX = 0.0 ! ! D31 D(8,2,12,11) -173.072 -DE/DX = 0.0 ! ! D32 D(8,2,12,13) -51.645 -DE/DX = 0.0 ! ! D33 D(8,2,12,18) 65.0483 -DE/DX = 0.0 ! ! D34 D(7,5,6,19) 148.6665 -DE/DX = 0.0 ! ! D35 D(7,5,6,20) -148.6774 -DE/DX = 0.0 ! ! D36 D(8,5,6,19) 27.6536 -DE/DX = 0.0 ! ! D37 D(8,5,6,20) 90.3097 -DE/DX = 0.0 ! ! D38 D(9,5,6,19) -90.3072 -DE/DX = 0.0 ! ! D39 D(9,5,6,20) -27.6511 -DE/DX = 0.0 ! ! D40 D(6,5,8,2) -110.4682 -DE/DX = 0.0 ! ! D41 D(7,5,8,2) 128.3536 -DE/DX = 0.0 ! ! D42 D(9,5,8,2) 9.0308 -DE/DX = 0.0 ! ! D43 D(6,5,9,1) 110.4421 -DE/DX = 0.0 ! ! D44 D(7,5,9,1) -128.3701 -DE/DX = 0.0 ! ! D45 D(8,5,9,1) -9.0515 -DE/DX = 0.0 ! ! D46 D(5,6,19,13) 72.6365 -DE/DX = 0.0 ! ! D47 D(20,6,19,13) -26.0312 -DE/DX = 0.0 ! ! D48 D(5,6,20,14) -72.5734 -DE/DX = 0.0 ! ! D49 D(19,6,20,14) 26.0715 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0332 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.1436 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.177 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) -0.0002 -DE/DX = 0.0 ! ! D54 D(11,10,15,1) -65.2559 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.4709 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6968 -DE/DX = 0.0 ! ! D57 D(16,10,15,1) 100.815 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.4582 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.6258 -DE/DX = 0.0 ! ! D60 D(10,11,12,2) 65.2438 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.3941 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6541 -DE/DX = 0.0 ! ! D63 D(17,11,12,2) -100.8611 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.5009 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5491 -DE/DX = 0.0 ! ! D66 D(2,12,13,14) -70.0359 -DE/DX = 0.0 ! ! D67 D(2,12,13,19) 54.9169 -DE/DX = 0.0 ! ! D68 D(2,12,13,23) 169.3455 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.5613 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.5141 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -88.0573 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.5717 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.619 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 66.8097 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0581 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.8205 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -119.637 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7024 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0601 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.6026 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 119.7625 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.475 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0675 -DE/DX = 0.0 ! ! D84 D(12,13,19,6) -101.5133 -DE/DX = 0.0 ! ! D85 D(14,13,19,6) 24.0533 -DE/DX = 0.0 ! ! D86 D(23,13,19,6) 142.7621 -DE/DX = 0.0 ! ! D87 D(13,14,15,1) 70.0146 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.669 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.5784 -DE/DX = 0.0 ! ! D90 D(20,14,15,1) -54.9388 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.6224 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.625 -DE/DX = 0.0 ! ! D93 D(22,14,15,1) -169.3696 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 87.9468 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -66.8058 -DE/DX = 0.0 ! ! D96 D(13,14,20,6) -24.1443 -DE/DX = 0.0 ! ! D97 D(15,14,20,6) 101.4259 -DE/DX = 0.0 ! ! 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CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 36 minutes 25.2 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Jan 23 15:50:42 2017.