Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039960/Gau-95626.inp" -scrdir="/home/scan-user-1/run/10039960/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 95627. 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 2-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.415297.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -3.3116 0.23163 -0.08671 C -2.39623 -0.42938 0.71816 C -2.39562 2.29967 0.71869 C -3.3114 1.63939 -0.08639 H -3.85128 -0.30862 -0.86213 H -3.85093 2.18016 -0.86154 C -0.44337 0.2408 -0.33083 H -0.69585 -0.40896 -1.15214 C -0.44347 1.63002 -0.33035 H -0.6955 2.28012 -1.15156 H -2.2901 3.37986 0.62852 H -2.29087 -1.50953 0.62731 C -1.99448 1.71384 2.05716 H -1.02121 2.11812 2.35635 H -2.71005 2.07652 2.80815 C -1.99458 0.15568 2.05677 H -1.02126 -0.24888 2.35543 H -2.70992 -0.20727 2.80785 O 0.61397 2.08313 0.45503 O 0.61388 -0.21285 0.45436 C 1.20253 0.93496 1.05879 H 0.99898 0.93463 2.13843 H 2.28584 0.93495 0.87978 Add virtual bond connecting atoms C7 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.44D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3159 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.393 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3515 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4564 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2848 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7787 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.963 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2259 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2496 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6519 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7212 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5341 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9787 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2229 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2413 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6525 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7388 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5303 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4505 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7796 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2874 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4614 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8085 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8863 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1144 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2821 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9996 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.826 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4874 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8906 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1011 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2737 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4985 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6803 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7315 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6687 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6631 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.279 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5181 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7305 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4982 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6835 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6636 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2786 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6667 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5237 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8838 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8823 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8889 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7882 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8862 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7861 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4385 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.4829 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4786 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.246 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6694 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4279 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8471 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5764 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.479 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0105 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1654 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1548 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9746 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5208 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0796 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.91 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4054 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0358 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6038 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9008 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.658 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6053 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5601 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0107 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0253 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9295 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3587 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5741 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6193 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8099 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.25 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8323 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6831 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.6008 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4523 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4654 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5244 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.97 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0842 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4107 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9164 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0294 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8953 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6103 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6645 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5948 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9754 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6397 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9366 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3665 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0184 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6211 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8088 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5761 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0009 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1939 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1573 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1525 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0423 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6911 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1455 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6597 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0108 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4622 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4435 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.634 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4634 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6513 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4133 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.4402 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.842 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.1314 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0186 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7468 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7171 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7847 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0193 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5168 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6768 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5578 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0217 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0758 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.5722 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.4681 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.1023 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.8115 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.063 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.5923 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0374 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -110.4585 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 128.3562 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0308 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 110.4668 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -128.3509 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 27.6591 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 90.2999 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -90.3007 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -27.6599 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6813 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6778 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.311598 0.231631 -0.086714 2 6 0 -2.396228 -0.429382 0.718157 3 6 0 -2.395622 2.299670 0.718692 4 6 0 -3.311403 1.639387 -0.086388 5 1 0 -3.851279 -0.308621 -0.862131 6 1 0 -3.850928 2.180160 -0.861544 7 6 0 -0.443371 0.240804 -0.330828 8 1 0 -0.695854 -0.408963 -1.152137 9 6 0 -0.443474 1.630022 -0.330354 10 1 0 -0.695495 2.280124 -1.151563 11 1 0 -2.290100 3.379859 0.628520 12 1 0 -2.290873 -1.509528 0.627313 13 6 0 -1.994479 1.713843 2.057164 14 1 0 -1.021214 2.118120 2.356352 15 1 0 -2.710052 2.076520 2.808148 16 6 0 -1.994580 0.155685 2.056774 17 1 0 -1.021263 -0.248880 2.355433 18 1 0 -2.709922 -0.207269 2.807853 19 8 0 0.613973 2.083134 0.455026 20 8 0 0.613883 -0.212854 0.454360 21 6 0 1.202529 0.934957 1.058791 22 1 0 0.998979 0.934626 2.138430 23 1 0 2.285840 0.934947 0.879785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386599 0.000000 3 C 2.400932 2.729052 0.000000 4 C 1.407756 2.400967 1.386644 0.000000 5 H 1.088301 2.151527 3.379515 2.165174 0.000000 6 H 2.165180 3.379544 2.151591 1.088297 2.488781 7 C 2.878611 2.315852 3.025179 3.200218 3.492562 8 H 2.896136 2.527783 3.704849 3.488933 3.170312 9 C 3.200155 3.025520 2.315126 2.878302 3.956546 10 H 3.489158 3.705370 2.527581 2.896224 4.091985 11 H 3.386201 3.811773 1.089070 2.140887 4.273664 12 H 2.140876 1.089067 3.811733 3.386224 2.468904 13 C 2.920268 2.558858 1.515129 2.516873 4.007537 14 H 3.843601 3.326276 2.145667 3.382474 4.925137 15 H 3.485068 3.278123 2.124733 2.988486 4.523521 16 C 2.516912 1.515097 2.558900 2.920366 3.490404 17 H 3.382397 2.145643 3.326092 3.843538 4.285473 18 H 2.988840 2.124751 3.278433 3.485477 3.844704 19 O 4.373975 3.929794 3.028873 3.987307 5.233915 20 O 3.987446 3.029396 3.929347 4.373908 4.656178 21 C 4.710010 3.863742 3.863263 4.709909 5.547739 22 H 4.901688 3.924936 3.924579 4.901622 5.837297 23 H 5.723643 4.879475 4.878986 5.723535 6.499612 6 7 8 9 10 6 H 0.000000 7 C 3.956540 0.000000 8 H 4.091759 1.077262 0.000000 9 C 3.492214 1.389218 2.212800 0.000000 10 H 3.170309 2.212690 2.689087 1.077280 0.000000 11 H 2.468958 3.766221 4.479680 2.718712 2.630756 12 H 4.273671 2.719368 2.630926 3.766535 4.480077 13 C 3.490374 3.205977 4.061077 2.848313 3.507700 14 H 4.285555 3.328536 4.336070 2.791131 3.526727 15 H 3.844344 4.284958 5.091019 3.897041 4.447382 16 C 4.007631 2.848533 3.507510 3.205929 4.061316 17 H 4.925056 2.791012 3.526268 3.328298 4.336013 18 H 4.523957 3.897351 4.447322 4.284947 5.091367 19 O 4.655976 2.264889 3.241785 1.392956 2.081980 20 O 5.233799 1.392879 2.081995 2.264944 3.241666 21 C 5.547580 2.263156 3.209078 2.263220 3.208993 22 H 5.837191 2.942617 3.937705 2.942642 3.937723 23 H 6.499439 3.065291 3.850364 3.065407 3.850225 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214503 3.538707 0.000000 14 H 2.487461 4.214432 1.095536 0.000000 15 H 2.574069 4.217996 1.098889 1.748721 0.000000 16 C 3.538720 2.214516 1.558158 2.210959 2.183133 17 H 4.214252 2.487477 2.210972 2.367000 2.909372 18 H 4.218202 2.574147 2.183132 2.909127 2.283789 19 O 3.185159 4.623314 3.083382 2.508007 4.072637 20 O 4.622882 3.185731 3.617277 3.424114 4.672269 21 C 4.284990 4.285503 3.438644 2.833474 4.435280 22 H 4.367726 4.368122 3.094281 2.351452 3.938192 23 H 5.194223 5.194757 4.507109 3.810086 5.475464 16 17 18 19 20 16 C 0.000000 17 H 1.095544 0.000000 18 H 1.098895 1.748709 0.000000 19 O 3.617348 3.424008 4.672261 0.000000 20 O 3.083445 2.507804 4.072670 2.295988 0.000000 21 C 3.438712 2.833373 4.435219 1.424514 1.424539 22 H 3.094319 2.351415 3.938020 2.073921 2.073910 23 H 4.507166 3.809976 5.475376 2.072171 2.072166 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109663 -0.703528 -0.726974 2 6 0 -1.194293 -1.364541 0.077897 3 6 0 -1.193687 1.364511 0.078432 4 6 0 -2.109468 0.704228 -0.726648 5 1 0 -2.649344 -1.243780 -1.502391 6 1 0 -2.648993 1.245001 -1.501804 7 6 0 0.758564 -0.694355 -0.971088 8 1 0 0.506081 -1.344122 -1.792397 9 6 0 0.758461 0.694863 -0.970614 10 1 0 0.506440 1.344965 -1.791823 11 1 0 -1.088165 2.444700 -0.011740 12 1 0 -1.088938 -2.444687 -0.012947 13 6 0 -0.792544 0.778684 1.416904 14 1 0 0.180721 1.182961 1.716092 15 1 0 -1.508117 1.141361 2.167888 16 6 0 -0.792645 -0.779474 1.416514 17 1 0 0.180672 -1.184039 1.715173 18 1 0 -1.507987 -1.142428 2.167593 19 8 0 1.815908 1.147975 -0.185234 20 8 0 1.815818 -1.148013 -0.185900 21 6 0 2.404464 -0.000202 0.418531 22 1 0 2.200914 -0.000533 1.498170 23 1 0 3.487775 -0.000212 0.239525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100534 1.0126939 0.9486279 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986685435573 -1.329474894379 -1.373781558319 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986685435573 -1.329474894379 -1.373781558319 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986685435573 -1.329474894379 -1.373781558319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986685435573 -1.329474894379 -1.373781558319 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256886928520 -2.578608577578 0.147204203982 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 -2.256886928520 -2.578608577578 0.147204203982 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 -2.256886928520 -2.578608577578 0.147204203982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256886928520 -2.578608577578 0.147204203982 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.255741328383 2.578552304732 0.148215207463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.255741328383 2.578552304732 0.148215207463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.255741328383 2.578552304732 0.148215207463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.255741328383 2.578552304732 0.148215207463 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986316719177 1.330798407517 -1.373165507600 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 C4 Shell 14 SP 3 bf 47 - 50 -3.986316719177 1.330798407517 -1.373165507600 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 C4 Shell 15 SP 1 bf 51 - 54 -3.986316719177 1.330798407517 -1.373165507600 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986316719177 1.330798407517 -1.373165507600 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006534809047 -2.350403132860 -2.839107327103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006534809047 -2.350403132860 -2.839107327103 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.005871126588 2.352711361814 -2.837998057863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.005871126588 2.352711361814 -2.837998057863 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433478082808 -1.312140884393 -1.835090163523 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433478082808 -1.312140884393 -1.835090163523 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433478082808 -1.312140884393 -1.835090163523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433478082808 -1.312140884393 -1.835090163523 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956354258147 -2.540022525158 -3.387139243997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956354258147 -2.540022525158 -3.387139243997 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433283657922 1.313100674499 -1.834194433336 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.433283657922 1.313100674499 -1.834194433336 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.433283657922 1.313100674499 -1.834194433336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433283657922 1.313100674499 -1.834194433336 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.957033089689 2.541615452289 -3.386054541197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.957033089689 2.541615452289 -3.386054541197 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.056333478734 4.619813670012 -0.022185177391 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.056333478734 4.619813670012 -0.022185177391 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057795000439 -4.619788717559 -0.024466076834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057795000439 -4.619788717559 -0.024466076834 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497691009727 1.471499650849 2.677560723999 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 38 SP 3 bf 104 - 107 -1.497691009727 1.471499650849 2.677560723999 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 39 SP 1 bf 108 - 111 -1.497691009727 1.471499650849 2.677560723999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497691009727 1.471499650849 2.677560723999 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.341513358117 2.235472310713 3.242944106245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.341513358117 2.235472310713 3.242944106245 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.849927951188 2.156859967272 4.096714814178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.849927951188 2.156859967272 4.096714814178 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497882115350 -1.472992240900 2.676823730807 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497882115350 -1.472992240900 2.676823730807 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497882115350 -1.472992240900 2.676823730807 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497882115350 -1.472992240900 2.676823730807 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.341420391965 -2.237509445820 3.241207447929 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.341420391965 -2.237509445820 3.241207447929 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.849682643370 -2.158875788045 4.096157344969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.849682643370 -2.158875788045 4.096157344969 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431568958710 2.169358096918 -0.350041323090 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431568958710 2.169358096918 -0.350041323090 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431568958710 2.169358096918 -0.350041323090 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431568958710 2.169358096918 -0.350041323090 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431398524874 -2.169430427460 -0.351299880694 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431398524874 -2.169430427460 -0.351299880694 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431398524874 -2.169430427460 -0.351299880694 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431398524874 -2.169430427460 -0.351299880694 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543778433306 -0.000382077054 0.790909175532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543778433306 -0.000382077054 0.790909175532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543778433306 -0.000382077054 0.790909175532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543778433306 -0.000382077054 0.790909175532 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.159124678905 -0.001007544623 2.831131207914 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 4.159124678905 -0.001007544623 2.831131207914 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590939540047 -0.000401143458 0.452636859388 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 6.590939540047 -0.000401143458 0.452636859388 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 650.5226513641 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 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668963 A.U. after 15 cycles NFock= 15 Conv=0.73D-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 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= 1.27D-01 1.28D-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= 1.81D-02 5.02D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.90D-07 7.86D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-10 3.58D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-13 8.09D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 388 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00113 0.00032 0.00019 0.00040 0.00110 7 3PX -0.00044 0.00014 0.00024 -0.00002 0.00054 8 3PY -0.00011 0.00024 0.00025 -0.00017 0.00035 9 3PZ -0.00025 0.00013 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00002 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00110 -0.00033 -0.00079 0.00149 -0.00368 22 3PX -0.00007 -0.00010 -0.00019 0.00090 -0.00075 23 3PY 0.00045 -0.00019 -0.00067 0.00037 -0.00137 24 3PZ -0.00014 -0.00019 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00005 -0.00014 0.00012 -0.00041 -0.00085 33 2PX 0.00002 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00048 0.00104 -0.00079 0.00147 0.00369 37 3PX -0.00009 -0.00009 -0.00019 0.00090 0.00076 38 3PY 0.00026 -0.00041 0.00067 -0.00036 -0.00137 39 3PZ -0.00017 -0.00017 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 45 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 47 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 48 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 49 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 51 3S 0.00048 -0.00107 0.00019 0.00041 -0.00110 52 3PX 0.00020 -0.00042 0.00024 -0.00002 -0.00054 53 3PY -0.00026 0.00008 -0.00025 0.00017 0.00035 54 3PZ 0.00017 -0.00023 0.00019 -0.00007 -0.00056 55 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 56 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 58 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 59 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 60 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 61 5 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 62 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 65 7 C 1S 0.00001 -0.00001 -0.00012 0.70427 -0.70013 66 2S 0.00030 0.00008 -0.00038 0.03471 -0.03549 67 2PX 0.00026 -0.00002 0.00006 0.00041 -0.00036 68 2PY -0.00015 -0.00003 -0.00014 -0.00024 -0.00010 69 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00067 70 3S -0.00226 0.00011 0.00089 -0.00722 0.01897 71 3PX -0.00106 0.00032 0.00066 0.00005 0.00024 72 3PY 0.00064 0.00010 0.00057 0.00046 0.00480 73 3PZ -0.00090 0.00036 0.00080 -0.00081 0.00264 74 4XX 0.00012 -0.00003 0.00007 -0.00641 0.00609 75 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 76 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 77 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00002 78 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 79 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 80 8 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 81 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 82 9 C 1S -0.00001 0.00001 -0.00012 0.69979 0.70461 83 2S 0.00004 0.00031 -0.00038 0.03449 0.03571 84 2PX -0.00006 0.00026 0.00006 0.00041 0.00036 85 2PY 0.00001 0.00015 0.00014 0.00024 -0.00010 86 2PZ -0.00005 0.00020 0.00002 0.00060 0.00067 87 3S 0.00044 -0.00222 0.00089 -0.00710 -0.01902 88 3PX 0.00047 -0.00100 0.00066 0.00005 -0.00024 89 3PY -0.00001 -0.00064 -0.00057 -0.00049 0.00480 90 3PZ 0.00049 -0.00083 0.00080 -0.00079 -0.00265 91 4XX -0.00004 0.00012 0.00007 -0.00637 -0.00613 92 4YY -0.00012 0.00009 -0.00003 -0.00643 -0.00592 93 4ZZ -0.00004 0.00005 -0.00003 -0.00633 -0.00606 94 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 95 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 96 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 97 10 H 1S 0.00004 0.00011 0.00006 -0.00026 -0.00012 98 2S 0.00011 0.00004 0.00039 0.00139 0.00071 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 100 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 101 12 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 102 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 103 13 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 104 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 105 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 106 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 107 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 108 3S 0.00050 0.00001 0.00051 -0.00023 0.00028 109 3PX 0.00004 0.00011 0.00002 0.00054 0.00141 110 3PY -0.00009 0.00018 0.00001 -0.00019 -0.00084 111 3PZ -0.00029 0.00036 -0.00041 -0.00026 -0.00056 112 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 113 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 117 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 118 14 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 119 2S 0.00002 -0.00044 0.00010 -0.00027 -0.00023 120 15 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 121 2S 0.00007 -0.00010 0.00012 0.00049 0.00083 122 16 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 123 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 124 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 125 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 126 2PZ -0.00003 0.00000 0.00000 0.00021 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0.00114 -0.00001 0.00352 147 3PX 0.00013 -0.00035 0.00053 -0.00028 -0.00045 148 3PY -0.00007 -0.00039 0.00039 0.00072 -0.00031 149 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 150 4XX 0.00062 -0.00820 -0.00010 -0.00015 -0.00038 151 4YY 0.00056 -0.00828 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00062 -0.00820 -0.00002 -0.00008 -0.00034 153 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 154 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00038 155 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 156 20 O 1S 0.99009 0.07203 -0.00007 -0.00003 0.00014 157 2S 0.02566 0.00193 0.00001 0.00009 0.00035 158 2PX -0.00026 -0.00002 -0.00009 0.00008 -0.00006 159 2PY 0.00088 0.00004 0.00000 0.00004 0.00003 160 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 161 3S 0.01318 0.00077 0.00114 0.00001 -0.00351 162 3PX -0.00036 0.00008 0.00053 -0.00028 0.00045 163 3PY 0.00037 0.00012 -0.00039 -0.00072 -0.00032 164 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 165 4XX -0.00820 -0.00057 -0.00010 -0.00015 0.00038 166 4YY 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69 2PZ 0.65431 70 3S 0.49494 71 3PX 0.25387 72 3PY 0.17397 73 3PZ 0.26761 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00002 77 4XY 0.01112 78 4XZ 0.01090 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30212 82 9 C 1S 1.99219 83 2S 0.70393 84 2PX 0.59316 85 2PY 0.75710 86 2PZ 0.65427 87 3S 0.49502 88 3PX 0.25387 89 3PY 0.17401 90 3PZ 0.26759 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30214 99 11 H 1S 0.53359 100 2S 0.34360 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72500 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58932 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32149 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68461 126 2PZ 0.69615 127 3S 0.58933 128 3PX 0.33283 129 3PY 0.27011 130 3PZ 0.28726 131 4XX 0.00504 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00717 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32410 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93691 144 2PY 0.96348 145 2PZ 1.01245 146 3S 1.00629 147 3PX 0.52120 148 3PY 0.55959 149 3PZ 0.56890 150 4XX 0.00128 151 4YY -0.00121 152 4ZZ -0.00485 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93694 159 2PY 0.96356 160 2PZ 1.01235 161 3S 1.00628 162 3PX 0.52120 163 3PY 0.55964 164 3PZ 0.56880 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54160 187 2S 0.31780 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906162 0.553430 -0.043941 0.509960 0.367129 -0.051745 2 C 0.553430 4.999244 -0.022705 -0.043958 -0.052126 0.006076 3 C -0.043941 -0.022705 4.999339 0.553312 0.006077 -0.052128 4 C 0.509960 -0.043958 0.553312 4.906386 -0.051753 0.367134 5 H 0.367129 -0.052126 0.006077 -0.051753 0.624221 -0.007408 6 H -0.051745 0.006076 -0.052128 0.367134 -0.007408 0.624212 7 C -0.016867 0.109658 -0.006327 -0.022847 0.000632 -0.000074 8 H -0.004214 -0.018623 0.001041 0.002109 0.000297 0.000020 9 C -0.022829 -0.006322 0.109742 -0.016937 -0.000074 0.000631 10 H 0.002107 0.001042 -0.018658 -0.004216 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007993 12 H -0.042415 0.361916 0.000137 0.007378 -0.007994 -0.000145 13 C -0.031230 -0.033029 0.374471 -0.023519 -0.000156 0.005697 14 H 0.001073 0.001390 -0.033809 0.003495 0.000017 -0.000199 15 H 0.001690 0.002382 -0.039439 -0.005870 -0.000001 -0.000050 16 C -0.023529 0.374495 -0.033024 -0.031228 0.005698 -0.000155 17 H 0.003492 -0.033807 0.001387 0.001074 -0.000199 0.000017 18 H -0.005864 -0.039442 0.002386 0.001687 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010804 0.000581 0.000001 -0.000014 20 O 0.000579 -0.010797 -0.000389 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016867 -0.004214 -0.022829 0.002107 0.007379 -0.042415 2 C 0.109658 -0.018623 -0.006322 0.001042 0.000137 0.361916 3 C -0.006327 0.001041 0.109742 -0.018658 0.361914 0.000137 4 C -0.022847 0.002109 -0.016937 -0.004216 -0.042416 0.007378 5 H 0.000632 0.000297 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007993 -0.000145 7 C 4.923671 0.381022 0.490186 -0.042180 0.001101 -0.008901 8 H 0.381022 0.540696 -0.042183 -0.000192 -0.000034 -0.000379 9 C 0.490186 -0.042183 4.923753 0.381024 -0.008913 0.001099 10 H -0.042180 -0.000192 0.381024 0.540750 -0.000381 -0.000034 11 H 0.001101 -0.000034 -0.008913 -0.000381 0.613631 -0.000004 12 H -0.008901 -0.000379 0.001099 -0.000034 -0.000004 0.613629 13 C -0.014427 0.000286 -0.004138 0.000463 -0.051196 0.005215 14 H 0.000554 -0.000050 -0.010494 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002066 -0.000059 -0.000656 -0.000112 16 C -0.004109 0.000460 -0.014412 0.000286 0.005215 -0.051199 17 H -0.010508 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039160 0.002501 0.230608 -0.036736 0.000524 -0.000011 20 O 0.230650 -0.036731 -0.039162 0.002500 -0.000011 0.000524 21 C -0.058168 0.005649 -0.058173 0.005648 -0.000038 -0.000038 22 H 0.004887 -0.000393 0.004883 -0.000394 0.000009 0.000009 23 H 0.003979 0.000082 0.003982 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001690 -0.023529 0.003492 -0.005864 2 C -0.033029 0.001390 0.002382 0.374495 -0.033807 -0.039442 3 C 0.374471 -0.033809 -0.039439 -0.033024 0.001387 0.002386 4 C -0.023519 0.003495 -0.005870 -0.031228 0.001074 0.001687 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005697 -0.000199 -0.000050 -0.000155 0.000017 -0.000001 7 C -0.014427 0.000554 0.000341 -0.004109 -0.010508 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000522 -0.000059 9 C -0.004138 -0.010494 0.002066 -0.014412 0.000554 0.000341 10 H 0.000463 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051196 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060556 0.352755 0.375824 0.333676 -0.027672 -0.034066 14 H 0.352755 0.605936 -0.042569 -0.027675 -0.012410 0.004405 15 H 0.375824 -0.042569 0.602102 -0.034060 0.004406 -0.012450 16 C 0.333676 -0.027675 -0.034060 5.060539 0.352746 0.375830 17 H -0.027672 -0.012410 0.004406 0.352746 0.605951 -0.042577 18 H -0.034066 0.004405 -0.012450 0.375830 -0.042577 0.602112 19 O -0.004490 0.013066 0.000029 0.000319 0.000123 -0.000028 20 O 0.000321 0.000123 -0.000028 -0.004494 0.013076 0.000029 21 C -0.000444 -0.000289 -0.000014 -0.000445 -0.000290 -0.000014 22 H 0.000521 -0.001797 0.000088 0.000523 -0.001800 0.000088 23 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000579 -0.000126 -0.000061 0.000006 2 C -0.000388 -0.010797 0.000261 0.000713 -0.000074 3 C -0.010804 -0.000389 0.000261 0.000713 -0.000074 4 C 0.000581 0.000474 -0.000126 -0.000061 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039160 0.230650 -0.058168 0.004887 0.003979 8 H 0.002501 -0.036731 0.005649 -0.000393 0.000082 9 C 0.230608 -0.039162 -0.058173 0.004883 0.003982 10 H -0.036736 0.002500 0.005648 -0.000394 0.000082 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004490 0.000321 -0.000444 0.000521 0.000065 14 H 0.013066 0.000123 -0.000289 -0.001797 0.000258 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000319 -0.004494 -0.000445 0.000523 0.000065 17 H 0.000123 0.013076 -0.000290 -0.001800 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190631 -0.042474 0.255651 -0.050903 -0.035480 20 O -0.042474 8.190562 0.255617 -0.050902 -0.035477 21 C 0.255651 0.255617 4.669087 0.360630 0.366200 22 H -0.050903 -0.050902 0.360630 0.665395 -0.072749 23 H -0.035480 -0.035477 0.366200 -0.072749 0.618342 Mulliken charges: 1 1 C -0.110659 2 C -0.149473 3 C -0.149482 4 C -0.110664 5 H 0.115828 6 H 0.115825 7 C 0.074824 8 H 0.168170 9 C 0.074770 10 H 0.168155 11 H 0.122811 12 H 0.122803 13 C -0.285486 14 H 0.146520 15 H 0.146379 16 C -0.285522 17 H 0.146527 18 H 0.146375 19 O -0.474021 20 O -0.473977 21 C 0.199162 22 H 0.140604 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005169 2 C -0.026670 3 C -0.026672 4 C 0.005161 7 C 0.242994 9 C 0.242924 13 C 0.007412 16 C 0.007381 19 O -0.474021 20 O -0.473977 21 C 0.490299 APT charges: 1 1 C -0.405486 2 C -0.690911 3 C -0.691021 4 C -0.405463 5 H 0.579669 6 H 0.579669 7 C -0.405068 8 H 0.522851 9 C -0.405249 10 H 0.522901 11 H 0.476041 12 H 0.476038 13 C -0.855587 14 H 0.329362 15 H 0.553092 16 C -0.855620 17 H 0.329320 18 H 0.553112 19 O -0.299780 20 O -0.299674 21 C -0.600523 22 H 0.335478 23 H 0.656850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174183 2 C -0.214873 3 C -0.214981 4 C 0.174206 7 C 0.117783 9 C 0.117652 13 C 0.026867 16 C 0.026812 19 O -0.299780 20 O -0.299674 21 C 0.391805 Electronic spatial extent (au): = 1462.9375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0009 XZ= 2.5913 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0009 XZ= 2.5913 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3444 YYY= 0.0029 ZZZ= -4.5867 XYY= -4.5873 XXY= -0.0046 XXZ= 2.3254 XZZ= 4.2953 YZZ= -0.0016 YYZ= -4.6289 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4008 YYYY= -454.0308 ZZZZ= -400.8074 XXXY= -0.0108 XXXZ= 25.2342 YYYX= 0.0007 YYYZ= -0.0010 ZZZX= -1.4105 ZZZY= 0.0067 XXYY= -270.3241 XXZZ= -230.4655 YYZZ= -137.0200 XXYZ= -0.0067 YYXZ= 2.4750 ZZXY= 0.0018 N-N= 6.505226513641D+02 E-N=-2.466013873234D+03 KE= 4.958562901293D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176847 29.026248 2 O -19.176820 29.026261 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186436 15.889628 7 O -10.186411 15.884889 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885789 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895178 19 O -0.614510 1.756406 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532357 1.336068 23 O -0.511507 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142225 28 O -0.441062 1.574485 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719081 32 O -0.384144 1.292313 33 O -0.373262 1.574615 34 O -0.355250 2.367376 35 O -0.348812 1.413687 36 O -0.328576 1.796836 37 O -0.319424 1.469874 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279611 41 O -0.185601 1.798682 42 V -0.006977 1.479623 43 V 0.010181 1.673665 44 V 0.083769 0.939871 45 V 0.112318 0.984333 46 V 0.119120 1.771727 47 V 0.122465 1.841646 48 V 0.123158 1.000122 49 V 0.135169 1.073539 50 V 0.144246 1.535750 51 V 0.145263 1.041254 52 V 0.163925 1.653019 53 V 0.171448 1.388953 54 V 0.177644 1.367546 55 V 0.192704 1.270969 56 V 0.197720 2.353037 57 V 0.203004 1.219677 58 V 0.228814 1.314949 59 V 0.236115 1.143404 60 V 0.242695 1.411913 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479601 64 V 0.326622 1.752509 65 V 0.370111 2.525423 66 V 0.432155 1.929602 67 V 0.473978 1.814194 68 V 0.477943 1.842596 69 V 0.491399 1.615897 70 V 0.508272 2.036058 71 V 0.523157 2.095909 72 V 0.546506 2.522712 73 V 0.547872 1.755693 74 V 0.548669 2.108023 75 V 0.568897 2.371412 76 V 0.579354 2.171803 77 V 0.607446 2.323650 78 V 0.613359 1.951016 79 V 0.618222 1.942368 80 V 0.636317 2.359064 81 V 0.663101 2.521633 82 V 0.678638 2.532029 83 V 0.712839 2.399731 84 V 0.722948 2.418594 85 V 0.740949 2.512550 86 V 0.751916 2.579598 87 V 0.775339 2.173986 88 V 0.795756 2.393435 89 V 0.798762 2.614821 90 V 0.810662 2.533631 91 V 0.828479 2.500892 92 V 0.841993 2.285384 93 V 0.854436 2.766167 94 V 0.864518 2.706302 95 V 0.880619 2.597236 96 V 0.884471 2.488957 97 V 0.885197 2.711156 98 V 0.887090 2.867995 99 V 0.898057 2.577372 100 V 0.913802 2.700588 101 V 0.937174 2.656077 102 V 0.940278 2.589279 103 V 0.951221 2.714831 104 V 1.007968 2.256236 105 V 1.014398 2.335457 106 V 1.022973 2.836240 107 V 1.027191 2.465823 108 V 1.092046 3.076250 109 V 1.099176 2.655348 110 V 1.114142 2.822311 111 V 1.149190 2.615964 112 V 1.151810 2.999928 113 V 1.189378 2.470829 114 V 1.204062 2.547916 115 V 1.251298 2.394834 116 V 1.264443 2.522738 117 V 1.367271 2.620183 118 V 1.370431 2.851946 119 V 1.398344 2.557562 120 V 1.427157 2.655790 121 V 1.432168 2.569783 122 V 1.438606 2.643341 123 V 1.475733 2.604470 124 V 1.492054 2.727513 125 V 1.526436 2.731791 126 V 1.585305 2.729158 127 V 1.639972 2.848224 128 V 1.661073 2.867751 129 V 1.720400 2.847920 130 V 1.723417 2.955691 131 V 1.758449 2.889987 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859996 3.080300 135 V 1.877739 3.223168 136 V 1.885291 3.368955 137 V 1.908433 3.243744 138 V 1.935589 3.247649 139 V 1.958242 3.420394 140 V 1.976491 3.549539 141 V 1.978280 3.713212 142 V 1.981006 3.536662 143 V 2.000548 3.502649 144 V 2.019345 3.666135 145 V 2.041527 3.521297 146 V 2.088855 3.490861 147 V 2.120258 3.689687 148 V 2.140781 3.517669 149 V 2.160264 3.640903 150 V 2.230028 3.505797 151 V 2.254890 3.549559 152 V 2.262094 3.557704 153 V 2.279788 3.600078 154 V 2.291937 3.680187 155 V 2.309523 3.817475 156 V 2.318514 3.601865 157 V 2.371180 3.779066 158 V 2.401492 3.844874 159 V 2.434363 3.875186 160 V 2.448045 3.771083 161 V 2.451423 3.854445 162 V 2.484060 3.927443 163 V 2.522273 3.909366 164 V 2.545401 4.007240 165 V 2.598869 4.362493 166 V 2.627360 4.427673 167 V 2.645162 4.262088 168 V 2.675715 4.223320 169 V 2.692961 4.304419 170 V 2.694418 4.369129 171 V 2.736160 4.291608 172 V 2.765835 4.302922 173 V 2.803847 4.577470 174 V 2.866822 4.485870 175 V 2.879868 4.651797 176 V 2.944552 4.768069 177 V 3.105787 4.916535 178 V 3.131139 4.838645 179 V 4.006179 10.862385 180 V 4.105673 10.794415 181 V 4.127679 10.147677 182 V 4.252013 10.394788 183 V 4.268109 10.249954 184 V 4.362041 10.479331 185 V 4.370214 10.258817 186 V 4.448550 10.340453 187 V 4.489379 10.367801 188 V 4.649642 10.705345 189 V 4.874502 11.552500 Total kinetic energy from orbitals= 4.958562901293D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.024 -0.019 180.116 8.212 0.004 127.239 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 -0.000010989 0.000012946 -0.000006574 2 6 0.000023974 0.000006539 -0.000004145 3 6 0.000000870 -0.000012013 0.000000331 4 6 0.000007706 -0.000010261 -0.000000992 5 1 -0.000000212 0.000001200 -0.000000467 6 1 0.000000540 -0.000000472 -0.000001385 7 6 -0.000019867 -0.000031001 0.000020192 8 1 0.000006907 -0.000002115 -0.000005138 9 6 0.000013156 0.000028622 0.000009806 10 1 -0.000001454 0.000002138 0.000001582 11 1 0.000000778 -0.000000323 -0.000005712 12 1 -0.000005627 -0.000001052 -0.000002243 13 6 -0.000006669 0.000006915 0.000008263 14 1 0.000011085 0.000005367 -0.000007867 15 1 0.000003116 -0.000001100 0.000001778 16 6 -0.000007267 -0.000005313 0.000015345 17 1 0.000007894 -0.000004966 -0.000010046 18 1 0.000003503 0.000001563 0.000000969 19 8 0.000010600 -0.000051977 0.000019068 20 8 0.000017210 0.000052736 0.000016454 21 6 -0.000044262 0.000001248 -0.000041161 22 1 -0.000010081 0.000000047 -0.000004635 23 1 -0.000000911 0.000001271 -0.000003424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052736 RMS 0.000014997 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045423 RMS 0.000006233 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41327 0.41738 0.43944 RFO step: Lambda=-3.19112495D-02 EMin=-3.19112346D-02 I= 1 Eig= -3.19D-02 Dot1= -1.17D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.17D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.78D-06. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02163664 RMS(Int)= 0.01404074 Iteration 2 RMS(Cart)= 0.01911353 RMS(Int)= 0.00048840 Iteration 3 RMS(Cart)= 0.00006782 RMS(Int)= 0.00048465 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00001 0.00000 0.04778 0.04776 2.66805 R2 2.66027 -0.00001 0.00000 -0.05228 -0.05234 2.60793 R3 2.05659 0.00000 0.00000 -0.00008 -0.00008 2.05651 R4 4.37633 -0.00001 0.00000 -0.33912 -0.33916 4.03717 R5 2.05804 0.00000 0.00000 -0.00002 -0.00002 2.05802 R6 2.86312 0.00000 0.00000 0.00480 0.00486 2.86798 R7 2.62038 0.00000 0.00000 0.04782 0.04779 2.66817 R8 4.37495 -0.00001 0.00000 -0.33934 -0.33938 4.03558 R9 2.05804 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86318 0.00000 0.00000 0.00481 0.00488 2.86805 R11 2.05658 0.00000 0.00000 -0.00008 -0.00008 2.05650 R12 2.03573 0.00000 0.00000 0.00350 0.00350 2.03923 R13 2.62524 0.00000 0.00000 0.06862 0.06934 2.69458 R14 2.63216 -0.00001 0.00000 0.00239 0.00255 2.63471 R15 2.03576 0.00000 0.00000 0.00351 0.00351 2.03927 R16 2.63231 -0.00002 0.00000 0.00242 0.00258 2.63488 R17 2.07026 0.00000 0.00000 -0.00190 -0.00189 2.06837 R18 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R19 2.94449 0.00000 0.00000 -0.00494 -0.00500 2.93949 R20 4.44360 -0.00001 0.00000 -0.02920 -0.02910 4.41450 R21 2.07028 0.00000 0.00000 -0.00190 -0.00189 2.06839 R22 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R23 4.44353 0.00000 0.00000 -0.02918 -0.02907 4.41446 R24 2.69194 -0.00005 0.00000 -0.00330 -0.00391 2.68803 R25 2.69199 -0.00004 0.00000 -0.00329 -0.00391 2.68808 R26 2.07617 0.00000 0.00000 0.00067 0.00064 2.07680 R27 2.07492 0.00000 0.00000 -0.00015 -0.00015 2.07477 A1 2.06745 0.00000 0.00000 -0.01107 -0.01152 2.05593 A2 2.09937 0.00000 0.00000 0.00046 0.00068 2.10005 A3 2.09053 0.00000 0.00000 0.00982 0.01004 2.10057 A4 1.72723 0.00000 0.00000 0.01456 0.01484 1.74207 A5 2.08088 0.00000 0.00000 -0.00936 -0.00989 2.07099 A6 2.09875 0.00000 0.00000 -0.01278 -0.01397 2.08478 A7 1.73925 0.00000 0.00000 0.01193 0.01205 1.75130 A8 1.63574 0.00000 0.00000 0.03827 0.03837 1.67411 A9 2.01645 0.00000 0.00000 -0.00618 -0.00691 2.00954 A10 1.72750 0.00000 0.00000 0.01460 0.01488 1.74238 A11 2.08083 0.00000 0.00000 -0.00938 -0.00992 2.07092 A12 2.09861 0.00000 0.00000 -0.01282 -0.01400 2.08460 A13 1.73926 0.00000 0.00000 0.01194 0.01206 1.75132 A14 1.63605 0.00000 0.00000 0.03830 0.03841 1.67446 A15 2.01638 0.00000 0.00000 -0.00621 -0.00694 2.00945 A16 2.06735 0.00000 0.00000 -0.01108 -0.01154 2.05581 A17 2.09055 0.00000 0.00000 0.00983 0.01004 2.10059 A18 2.09941 0.00000 0.00000 0.00046 0.00069 2.10010 A19 1.54394 0.00000 0.00000 0.05875 0.05954 1.60348 A20 1.86416 0.00000 0.00000 0.00832 0.00851 1.87267 A21 1.86552 0.00001 0.00000 0.02930 0.02918 1.89470 A22 2.21856 0.00000 0.00000 -0.03131 -0.03318 2.18539 A23 1.99460 0.00000 0.00000 -0.01156 -0.01463 1.97996 A24 1.90240 -0.00001 0.00000 -0.01584 -0.01623 1.88617 A25 1.86447 0.00000 0.00000 0.00837 0.00856 1.87303 A26 1.54440 0.00000 0.00000 0.05877 0.05956 1.60396 A27 1.86559 0.00001 0.00000 0.02930 0.02917 1.89477 A28 2.21833 0.00000 0.00000 -0.03137 -0.03324 2.18510 A29 1.90226 -0.00001 0.00000 -0.01587 -0.01626 1.88600 A30 1.99445 0.00000 0.00000 -0.01159 -0.01467 1.97978 A31 1.91111 -0.00001 0.00000 -0.01695 -0.01665 1.89446 A32 1.87938 0.00000 0.00000 0.01586 0.01602 1.89540 A33 1.96754 0.00000 0.00000 -0.01071 -0.01129 1.95625 A34 1.84427 0.00000 0.00000 0.00242 0.00236 1.84663 A35 1.94889 0.00000 0.00000 0.00517 0.00503 1.95392 A36 1.90728 0.00000 0.00000 0.00571 0.00587 1.91315 A37 2.15580 -0.00001 0.00000 -0.01493 -0.01474 2.14106 A38 1.96752 0.00000 0.00000 -0.01070 -0.01128 1.95623 A39 1.91110 -0.00001 0.00000 -0.01694 -0.01664 1.89447 A40 1.87943 0.00000 0.00000 0.01585 0.01602 1.89545 A41 1.94890 0.00000 0.00000 0.00516 0.00502 1.95392 A42 1.90727 0.00000 0.00000 0.00571 0.00587 1.91314 A43 1.84423 0.00000 0.00000 0.00243 0.00236 1.84659 A44 2.15590 -0.00001 0.00000 -0.01493 -0.01474 2.14116 A45 1.86547 0.00000 0.00000 0.01572 0.01619 1.88167 A46 1.86545 0.00001 0.00000 0.01571 0.01619 1.88164 A47 1.87431 0.00001 0.00000 -0.00216 -0.00242 1.87190 A48 1.91792 0.00000 0.00000 0.00555 0.00561 1.92354 A49 1.91617 0.00000 0.00000 -0.00344 -0.00338 1.91279 A50 1.91788 0.00000 0.00000 0.00555 0.00561 1.92349 A51 1.91613 0.00000 0.00000 -0.00345 -0.00338 1.91274 A52 1.92090 0.00000 0.00000 -0.00205 -0.00208 1.91882 A53 1.05485 0.00001 0.00000 0.01118 0.01108 1.06593 A54 1.82357 0.00000 0.00000 -0.02826 -0.02822 1.79535 A55 1.82349 0.00000 0.00000 -0.02824 -0.02820 1.79529 D1 -1.13876 0.00000 0.00000 0.01521 0.01530 -1.12345 D2 -2.99620 0.00000 0.00000 -0.00511 -0.00502 -3.00122 D3 0.60088 0.00000 0.00000 0.06629 0.06608 0.66696 D4 1.76011 0.00000 0.00000 0.01291 0.01301 1.77313 D5 -0.09733 0.00000 0.00000 -0.00740 -0.00731 -0.10464 D6 -2.78343 0.00000 0.00000 0.06400 0.06379 -2.71964 D7 0.00018 0.00000 0.00000 0.00002 0.00002 0.00020 D8 2.90013 0.00000 0.00000 -0.00360 -0.00362 2.89651 D9 -2.89995 0.00000 0.00000 0.00362 0.00365 -2.89630 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25619 0.00000 0.00000 0.01249 0.01260 -1.24359 D12 0.98647 0.00000 0.00000 0.00229 0.00241 0.98888 D13 3.02081 -0.00001 0.00000 0.00243 0.00253 3.02334 D14 0.87109 0.00000 0.00000 0.01044 0.01038 0.88147 D15 3.11376 0.00000 0.00000 0.00024 0.00018 3.11395 D16 -1.13509 -0.00001 0.00000 0.00038 0.00031 -1.13478 D17 2.90779 0.00000 0.00000 0.01451 0.01467 2.92246 D18 -1.13273 0.00000 0.00000 0.00432 0.00448 -1.12825 D19 0.90160 -0.00001 0.00000 0.00445 0.00460 0.90621 D20 -0.56907 0.00000 0.00000 -0.06285 -0.06259 -0.63166 D21 -2.74994 0.00000 0.00000 -0.04897 -0.04886 -2.79880 D22 1.53608 0.00000 0.00000 -0.05163 -0.05149 1.48458 D23 1.22217 0.00000 0.00000 -0.02484 -0.02485 1.19732 D24 -0.95870 0.00000 0.00000 -0.01096 -0.01112 -0.96982 D25 -2.95587 0.00000 0.00000 -0.01362 -0.01376 -2.96962 D26 3.01199 0.00000 0.00000 0.00676 0.00678 3.01876 D27 0.83111 0.00000 0.00000 0.02063 0.02051 0.85162 D28 -1.16605 0.00000 0.00000 0.01797 0.01787 -1.14818 D29 1.13883 0.00000 0.00000 -0.01519 -0.01529 1.12354 D30 -1.75986 0.00000 0.00000 -0.01288 -0.01298 -1.77284 D31 2.99644 0.00000 0.00000 0.00515 0.00506 3.00149 D32 0.09775 0.00000 0.00000 0.00746 0.00736 0.10511 D33 -0.60131 0.00000 0.00000 -0.06632 -0.06611 -0.66741 D34 2.78320 0.00000 0.00000 -0.06402 -0.06380 2.71939 D35 -0.98654 0.00000 0.00000 -0.00230 -0.00241 -0.98895 D36 1.25611 0.00000 0.00000 -0.01250 -0.01261 1.24351 D37 -3.02089 0.00000 0.00000 -0.00244 -0.00254 -3.02343 D38 -3.11385 0.00000 0.00000 -0.00024 -0.00018 -3.11404 D39 -0.87120 0.00000 0.00000 -0.01044 -0.01038 -0.88159 D40 1.13498 0.00001 0.00000 -0.00038 -0.00031 1.13466 D41 1.13264 0.00000 0.00000 -0.00431 -0.00448 1.12816 D42 -2.90790 0.00000 0.00000 -0.01451 -0.01467 -2.92257 D43 -0.90172 0.00001 0.00000 -0.00445 -0.00460 -0.90632 D44 2.75055 0.00000 0.00000 0.04900 0.04889 2.79944 D45 -1.53546 0.00000 0.00000 0.05166 0.05152 -1.48394 D46 0.56967 0.00000 0.00000 0.06288 0.06262 0.63229 D47 0.95883 0.00000 0.00000 0.01095 0.01111 0.96993 D48 2.95600 0.00000 0.00000 0.01361 0.01374 2.96974 D49 -1.22205 0.00000 0.00000 0.02483 0.02484 -1.19721 D50 -0.83114 0.00000 0.00000 -0.02066 -0.02054 -0.85168 D51 1.16603 0.00000 0.00000 -0.01801 -0.01790 1.14813 D52 -3.01202 0.00000 0.00000 -0.00679 -0.00681 -3.01883 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -1.76617 0.00000 0.00000 -0.07103 -0.07013 -1.83630 D55 2.00987 0.00000 0.00000 0.03072 0.03038 2.04026 D56 1.76544 0.00000 0.00000 0.07102 0.07012 1.83556 D57 -0.00074 0.00000 0.00000 -0.00001 -0.00001 -0.00075 D58 -2.50788 0.00001 0.00000 0.10174 0.10050 -2.40738 D59 -2.00967 -0.00001 0.00000 -0.03072 -0.03038 -2.04005 D60 2.50733 0.00000 0.00000 -0.10175 -0.10051 2.40682 D61 0.00019 0.00000 0.00000 0.00001 0.00000 0.00019 D62 -1.91047 0.00000 0.00000 -0.00908 -0.00892 -1.91939 D63 2.69555 -0.00001 0.00000 -0.08696 -0.08675 2.60880 D64 0.09833 0.00000 0.00000 0.00808 0.00803 0.10636 D65 1.91050 0.00000 0.00000 0.00911 0.00895 1.91944 D66 -0.09863 0.00000 0.00000 -0.00809 -0.00804 -0.10668 D67 -2.69502 0.00000 0.00000 0.08699 0.08678 -2.60824 D68 -1.77047 0.00000 0.00000 0.03112 0.03135 -1.73911 D69 2.49306 0.00000 0.00000 0.01953 0.01952 2.51258 D70 0.42117 0.00000 0.00000 0.00841 0.00825 0.42942 D71 -0.00032 0.00000 0.00000 -0.00002 -0.00002 -0.00035 D72 2.15979 -0.00001 0.00000 -0.02657 -0.02650 2.13329 D73 -2.08946 0.00000 0.00000 -0.01701 -0.01691 -2.10637 D74 -2.16045 0.00001 0.00000 0.02653 0.02647 -2.13398 D75 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D76 2.03360 0.00000 0.00000 0.00954 0.00958 2.04318 D77 2.08875 0.00000 0.00000 0.01698 0.01688 2.10563 D78 -2.03432 0.00000 0.00000 -0.00957 -0.00960 -2.04392 D79 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D80 -0.45511 0.00000 0.00000 -0.00978 -0.00963 -0.46474 D81 1.26662 0.00000 0.00000 -0.02556 -0.02548 1.24114 D82 1.77095 0.00000 0.00000 -0.03110 -0.03133 1.73962 D83 -0.42066 0.00000 0.00000 -0.00840 -0.00823 -0.42890 D84 -2.49253 0.00000 0.00000 -0.01952 -0.01950 -2.51203 D85 0.45488 0.00000 0.00000 0.00978 0.00962 0.46451 D86 -1.26698 0.00000 0.00000 0.02559 0.02551 -1.24146 D87 0.15773 0.00000 0.00000 0.01365 0.01360 0.17134 D88 -1.92786 0.00000 0.00000 0.00511 0.00509 -1.92277 D89 2.24024 0.00000 0.00000 0.00631 0.00626 2.24650 D90 -0.15762 0.00000 0.00000 -0.01364 -0.01359 -0.17121 D91 1.92801 0.00000 0.00000 -0.00510 -0.00508 1.92293 D92 -2.24015 0.00000 0.00000 -0.00631 -0.00626 -2.24640 D93 0.48274 0.00000 0.00000 0.00061 0.00034 0.48309 D94 1.57603 0.00001 0.00000 0.00341 0.00350 1.57953 D95 -1.57605 -0.00001 0.00000 -0.00343 -0.00352 -1.57957 D96 -0.48276 0.00000 0.00000 -0.00064 -0.00037 -0.48312 D97 2.59498 0.00000 0.00000 -0.00141 -0.00158 2.59339 D98 -2.59492 0.00000 0.00000 0.00139 0.00157 -2.59335 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.168997 0.001800 NO RMS Displacement 0.036285 0.001200 NO Predicted change in Energy=-5.753037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.281495 0.245481 -0.107265 2 6 0 -2.324521 -0.413235 0.695028 3 6 0 -2.323859 2.283494 0.695531 4 6 0 -3.281292 1.625540 -0.106952 5 1 0 -3.833287 -0.304204 -0.867317 6 1 0 -3.832915 2.175750 -0.866739 7 6 0 -0.532767 0.222459 -0.279453 8 1 0 -0.736670 -0.399497 -1.137402 9 6 0 -0.532904 1.648367 -0.278944 10 1 0 -0.736328 2.270653 -1.136797 11 1 0 -2.222027 3.364151 0.606864 12 1 0 -2.222851 -1.493846 0.605678 13 6 0 -1.972713 1.712514 2.057191 14 1 0 -1.006028 2.121525 2.367417 15 1 0 -2.703032 2.081292 2.790802 16 6 0 -1.972827 0.157000 2.056814 17 1 0 -1.006087 -0.252307 2.366508 18 1 0 -2.702920 -0.212020 2.790540 19 8 0 0.558796 2.080458 0.473132 20 8 0 0.558735 -0.210161 0.472432 21 6 0 1.161600 0.934970 1.062906 22 1 0 0.994155 0.934618 2.149072 23 1 0 2.238698 0.934982 0.850090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411871 0.000000 3 C 2.390615 2.696729 0.000000 4 C 1.380059 2.390645 1.411935 0.000000 5 H 1.088259 2.174668 3.378912 2.146338 0.000000 6 H 2.146346 3.378936 2.174752 1.088253 2.479954 7 C 2.754212 2.136376 2.899392 3.090758 3.393580 8 H 2.820162 2.424719 3.616248 3.411408 3.109833 9 C 3.090683 2.899779 2.135535 2.753859 3.879594 10 H 3.411617 3.616793 2.424427 2.820211 4.036540 11 H 3.370245 3.779804 1.089060 2.157393 4.269215 12 H 2.157377 1.089055 3.779758 3.370268 2.485652 13 C 2.924032 2.549130 1.517709 2.530506 4.010191 14 H 3.849849 3.310637 2.134975 3.397842 4.933666 15 H 3.479025 3.279970 2.138883 2.989829 4.511087 16 C 2.530549 1.517668 2.549174 2.924136 3.496364 17 H 3.397768 2.134951 3.310435 3.849789 4.295740 18 H 2.990205 2.138888 3.280296 3.479454 3.829640 19 O 4.295560 3.818542 2.898342 3.910208 5.174341 20 O 3.910375 2.898958 3.818041 4.295497 4.592780 21 C 4.646050 3.755799 3.755250 4.645938 5.496381 22 H 4.883354 3.865820 3.865419 4.883284 5.825588 23 H 5.644863 4.760746 4.760179 5.644740 6.430713 6 7 8 9 10 6 H 0.000000 7 C 3.879591 0.000000 8 H 4.036321 1.079111 0.000000 9 C 3.393186 1.425909 2.229848 0.000000 10 H 3.109789 2.229703 2.670150 1.079136 0.000000 11 H 2.485712 3.675512 4.406109 2.565484 2.538384 12 H 4.269222 2.566231 2.538633 3.675865 4.406520 13 C 3.496328 3.123078 4.024154 2.744939 3.470119 14 H 4.295812 3.291861 4.325721 2.729643 3.517740 15 H 3.829252 4.194256 5.044966 3.784207 4.396569 16 C 4.010292 2.745214 3.469984 3.123030 4.024376 17 H 4.933590 2.729569 3.517334 3.291638 4.325650 18 H 4.511543 3.784600 4.396591 4.194251 5.045307 19 O 4.592544 2.282555 3.228348 1.394320 2.074944 20 O 5.174219 1.394227 2.074967 2.282623 3.228195 21 C 5.496202 2.276066 3.197747 2.276145 3.197636 22 H 5.825472 2.955739 3.946711 2.955775 3.946707 23 H 6.430512 3.076455 3.818871 3.076591 3.818707 11 12 13 14 15 11 H 0.000000 12 H 4.857997 0.000000 13 C 2.212129 3.528484 0.000000 14 H 2.474333 4.201820 1.094536 0.000000 15 H 2.578116 4.217458 1.098885 1.749484 0.000000 16 C 3.528494 2.212149 1.555513 2.211454 2.185140 17 H 4.201623 2.474360 2.211462 2.373832 2.916391 18 H 4.217665 2.578210 2.185139 2.916146 2.293312 19 O 3.065735 4.531090 3.008847 2.457372 4.001390 20 O 4.530609 3.066403 3.551952 3.387656 4.611369 21 C 4.190206 4.190788 3.378918 2.794328 4.385779 22 H 4.315653 4.316090 3.068529 2.336055 3.923757 23 H 5.085085 5.085702 4.449452 3.773382 5.431490 16 17 18 19 20 16 C 0.000000 17 H 1.094545 0.000000 18 H 1.098893 1.749477 0.000000 19 O 3.552021 3.387554 4.611359 0.000000 20 O 3.008967 2.457228 4.001503 2.290618 0.000000 21 C 3.379011 2.794256 4.385752 1.422445 1.422472 22 H 3.068580 2.336030 3.923599 2.076357 2.076350 23 H 4.449537 3.773302 5.431441 2.067917 2.067910 21 22 23 21 C 0.000000 22 H 1.098997 0.000000 23 H 1.097922 1.798955 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090322 -0.689659 -0.698721 2 6 0 -1.113200 -1.348387 0.078896 3 6 0 -1.112509 1.348341 0.079404 4 6 0 -2.090103 0.690400 -0.698403 5 1 0 -2.661324 -1.239335 -1.444456 6 1 0 -2.660922 1.240619 -1.443868 7 6 0 0.653120 -0.712696 -0.940966 8 1 0 0.427395 -1.334644 -1.793439 9 6 0 0.653005 0.713213 -0.940441 10 1 0 0.427769 1.335506 -1.792821 11 1 0 -1.012965 2.428999 -0.011823 12 1 0 -1.013848 -2.428999 -0.013028 13 6 0 -0.726748 0.777347 1.431659 14 1 0 0.247537 1.186350 1.717131 15 1 0 -1.438115 1.146124 2.183663 16 6 0 -0.726881 -0.778166 1.431272 17 1 0 0.247441 -1.187482 1.716204 18 1 0 -1.438024 -1.147189 2.183379 19 8 0 1.763535 1.145290 -0.216452 20 8 0 1.763443 -1.145328 -0.217169 21 6 0 2.381179 -0.000206 0.357745 22 1 0 2.241493 -0.000566 1.447828 23 1 0 3.452498 -0.000198 0.117525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9335973 1.0602494 0.9891498 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 657.7238545881 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= 9.86D-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= 0.999931 -0.000005 -0.011782 0.000002 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495385663 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0094 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 -0.004367337 0.001240680 -0.002309945 2 6 0.023296527 0.005561580 -0.007398167 3 6 0.023287443 -0.005572185 -0.007402365 4 6 -0.004351170 -0.001234835 -0.002305548 5 1 -0.001174372 -0.000375966 0.001119157 6 1 -0.001172794 0.000376613 0.001118045 7 6 -0.018885404 -0.012210546 0.009875613 8 1 0.004837836 0.001811770 -0.003490125 9 6 -0.018860826 0.012204481 0.009870534 10 1 0.004830160 -0.001809907 -0.003482205 11 1 -0.001489528 0.000338045 0.000863451 12 1 -0.001492000 -0.000338487 0.000864280 13 6 -0.004009491 0.001552888 0.002368253 14 1 0.000331893 -0.000261486 0.000849265 15 1 -0.000191437 -0.000453527 -0.000006660 16 6 -0.004009113 -0.001550350 0.002374064 17 1 0.000328349 0.000260677 0.000846860 18 1 -0.000190428 0.000454526 -0.000005923 19 8 0.002068035 -0.000259920 -0.000897861 20 8 0.002074911 0.000262271 -0.000902460 21 6 -0.000387167 0.000002675 -0.001632312 22 1 -0.000450485 -0.000000426 -0.000432833 23 1 -0.000023602 0.000001429 0.000116883 ------------------------------------------------------------------- Cartesian Forces: Max 0.023296527 RMS 0.006217094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013102889 RMS 0.001789523 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03912 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01368 0.01440 0.01594 Eigenvalues --- 0.01687 0.01856 0.02066 0.02135 0.02233 Eigenvalues --- 0.02572 0.02660 0.03098 0.03269 0.03676 Eigenvalues --- 0.03988 0.04141 0.04587 0.04649 0.04935 Eigenvalues --- 0.05179 0.05239 0.05741 0.05908 0.06423 Eigenvalues --- 0.06808 0.07155 0.08895 0.09271 0.11246 Eigenvalues --- 0.11858 0.12438 0.12606 0.15475 0.16298 Eigenvalues --- 0.18368 0.18733 0.23361 0.24257 0.26907 Eigenvalues --- 0.27579 0.29667 0.30145 0.30778 0.32272 Eigenvalues --- 0.32446 0.32886 0.34607 0.35303 0.35332 Eigenvalues --- 0.35474 0.35561 0.36561 0.38193 0.38366 Eigenvalues --- 0.41311 0.41735 0.43793 RFO step: Lambda=-5.01284795D-02 EMin=-3.91248005D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.02105257 RMS(Int)= 0.00027886 Iteration 2 RMS(Cart)= 0.00026394 RMS(Int)= 0.00015267 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66805 0.00431 0.00000 0.03293 0.03292 2.70096 R2 2.60793 -0.00112 0.00000 -0.02956 -0.02960 2.57833 R3 2.05651 0.00000 0.00000 -0.00012 -0.00012 2.05639 R4 4.03717 -0.01310 0.00000 -0.19573 -0.19574 3.84142 R5 2.05802 0.00013 0.00000 0.00021 0.00021 2.05823 R6 2.86798 0.00091 0.00000 0.00420 0.00423 2.87221 R7 2.66817 0.00430 0.00000 0.03294 0.03292 2.70109 R8 4.03558 -0.01310 0.00000 -0.19582 -0.19583 3.83975 R9 2.05803 0.00013 0.00000 0.00021 0.00021 2.05824 R10 2.86805 0.00091 0.00000 0.00420 0.00424 2.87229 R11 2.05650 0.00000 0.00000 -0.00012 -0.00012 2.05638 R12 2.03923 0.00082 0.00000 0.00341 0.00341 2.04264 R13 2.69458 0.00588 0.00000 0.04814 0.04838 2.74296 R14 2.63471 0.00094 0.00000 0.00351 0.00354 2.63825 R15 2.03927 0.00081 0.00000 0.00341 0.00341 2.04268 R16 2.63488 0.00093 0.00000 0.00352 0.00355 2.63843 R17 2.06837 -0.00021 0.00000 -0.00153 -0.00150 2.06687 R18 2.07659 -0.00003 0.00000 -0.00008 -0.00008 2.07651 R19 2.93949 0.00019 0.00000 -0.00296 -0.00297 2.93652 R20 4.41450 -0.00095 0.00000 -0.01563 -0.01559 4.39891 R21 2.06839 -0.00021 0.00000 -0.00153 -0.00150 2.06689 R22 2.07661 -0.00003 0.00000 -0.00008 -0.00008 2.07653 R23 4.41446 -0.00095 0.00000 -0.01562 -0.01558 4.39888 R24 2.68803 0.00037 0.00000 -0.00194 -0.00214 2.68589 R25 2.68808 0.00037 0.00000 -0.00193 -0.00214 2.68595 R26 2.07680 0.00033 0.00000 0.00099 0.00096 2.07776 R27 2.07477 -0.00005 0.00000 -0.00024 -0.00024 2.07453 A1 2.05593 -0.00058 0.00000 -0.00683 -0.00696 2.04897 A2 2.10005 0.00026 0.00000 0.00127 0.00134 2.10138 A3 2.10057 0.00036 0.00000 0.00568 0.00575 2.10632 A4 1.74207 0.00029 0.00000 0.00543 0.00552 1.74760 A5 2.07099 -0.00038 0.00000 -0.00616 -0.00634 2.06465 A6 2.08478 -0.00065 0.00000 -0.00852 -0.00886 2.07592 A7 1.75130 0.00053 0.00000 0.00827 0.00832 1.75962 A8 1.67411 0.00165 0.00000 0.02388 0.02391 1.69803 A9 2.00954 -0.00021 0.00000 -0.00424 -0.00452 2.00502 A10 1.74238 0.00029 0.00000 0.00543 0.00553 1.74791 A11 2.07092 -0.00038 0.00000 -0.00617 -0.00635 2.06457 A12 2.08460 -0.00065 0.00000 -0.00853 -0.00888 2.07573 A13 1.75132 0.00053 0.00000 0.00826 0.00831 1.75963 A14 1.67446 0.00165 0.00000 0.02390 0.02393 1.69839 A15 2.00945 -0.00021 0.00000 -0.00425 -0.00453 2.00492 A16 2.05581 -0.00058 0.00000 -0.00683 -0.00696 2.04885 A17 2.10059 0.00036 0.00000 0.00568 0.00575 2.10634 A18 2.10010 0.00025 0.00000 0.00127 0.00133 2.10143 A19 1.60348 0.00218 0.00000 0.03315 0.03340 1.63688 A20 1.87267 0.00027 0.00000 0.00483 0.00489 1.87756 A21 1.89470 0.00108 0.00000 0.01586 0.01582 1.91052 A22 2.18539 -0.00110 0.00000 -0.01926 -0.01982 2.16557 A23 1.97996 -0.00034 0.00000 -0.00796 -0.00892 1.97105 A24 1.88617 -0.00102 0.00000 -0.01070 -0.01080 1.87537 A25 1.87303 0.00027 0.00000 0.00484 0.00490 1.87793 A26 1.60396 0.00218 0.00000 0.03314 0.03339 1.63734 A27 1.89477 0.00107 0.00000 0.01584 0.01580 1.91057 A28 2.18510 -0.00110 0.00000 -0.01928 -0.01984 2.16526 A29 1.88600 -0.00101 0.00000 -0.01070 -0.01080 1.87520 A30 1.97978 -0.00034 0.00000 -0.00798 -0.00893 1.97085 A31 1.89446 -0.00088 0.00000 -0.01127 -0.01115 1.88331 A32 1.89540 0.00063 0.00000 0.01005 0.01010 1.90550 A33 1.95625 -0.00014 0.00000 -0.00589 -0.00609 1.95016 A34 1.84663 0.00014 0.00000 0.00136 0.00133 1.84796 A35 1.95392 0.00014 0.00000 0.00320 0.00314 1.95706 A36 1.91315 0.00013 0.00000 0.00320 0.00326 1.91641 A37 2.14106 -0.00052 0.00000 -0.00869 -0.00860 2.13246 A38 1.95623 -0.00014 0.00000 -0.00588 -0.00608 1.95015 A39 1.89447 -0.00088 0.00000 -0.01127 -0.01115 1.88332 A40 1.89545 0.00063 0.00000 0.01004 0.01010 1.90554 A41 1.95392 0.00014 0.00000 0.00320 0.00313 1.95705 A42 1.91314 0.00013 0.00000 0.00319 0.00326 1.91640 A43 1.84659 0.00014 0.00000 0.00136 0.00134 1.84793 A44 2.14116 -0.00052 0.00000 -0.00869 -0.00860 2.13256 A45 1.88167 0.00073 0.00000 0.01001 0.01014 1.89180 A46 1.88164 0.00073 0.00000 0.01001 0.01014 1.89177 A47 1.87190 0.00048 0.00000 -0.00011 -0.00017 1.87173 A48 1.92354 0.00002 0.00000 0.00310 0.00309 1.92663 A49 1.91279 -0.00027 0.00000 -0.00255 -0.00253 1.91026 A50 1.92349 0.00002 0.00000 0.00311 0.00310 1.92659 A51 1.91274 -0.00027 0.00000 -0.00255 -0.00253 1.91022 A52 1.91882 0.00003 0.00000 -0.00103 -0.00102 1.91781 A53 1.06593 0.00041 0.00000 0.00632 0.00628 1.07220 A54 1.79535 -0.00094 0.00000 -0.01591 -0.01591 1.77944 A55 1.79529 -0.00094 0.00000 -0.01590 -0.01590 1.77940 D1 -1.12345 0.00026 0.00000 0.00647 0.00651 -1.11694 D2 -3.00122 -0.00042 0.00000 -0.00462 -0.00459 -3.00581 D3 0.66696 0.00221 0.00000 0.03560 0.03554 0.70250 D4 1.77313 0.00047 0.00000 0.00781 0.00785 1.78098 D5 -0.10464 -0.00021 0.00000 -0.00328 -0.00326 -0.10789 D6 -2.71964 0.00242 0.00000 0.03695 0.03687 -2.68277 D7 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D8 2.89651 0.00019 0.00000 0.00069 0.00069 2.89720 D9 -2.89630 -0.00020 0.00000 -0.00070 -0.00069 -2.89699 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.24359 0.00060 0.00000 0.00866 0.00870 -1.23489 D12 0.98888 0.00040 0.00000 0.00305 0.00310 0.99198 D13 3.02334 -0.00009 0.00000 0.00123 0.00127 3.02461 D14 0.88147 0.00046 0.00000 0.00646 0.00642 0.88790 D15 3.11395 0.00026 0.00000 0.00085 0.00082 3.11477 D16 -1.13478 -0.00024 0.00000 -0.00096 -0.00101 -1.13579 D17 2.92246 0.00077 0.00000 0.00994 0.01002 2.93247 D18 -1.12825 0.00058 0.00000 0.00433 0.00441 -1.12384 D19 0.90621 0.00008 0.00000 0.00252 0.00259 0.90879 D20 -0.63166 -0.00224 0.00000 -0.03398 -0.03389 -0.66555 D21 -2.79880 -0.00170 0.00000 -0.02596 -0.02593 -2.82473 D22 1.48458 -0.00174 0.00000 -0.02691 -0.02686 1.45772 D23 1.19732 -0.00105 0.00000 -0.01517 -0.01520 1.18212 D24 -0.96982 -0.00051 0.00000 -0.00716 -0.00723 -0.97706 D25 -2.96962 -0.00055 0.00000 -0.00811 -0.00817 -2.97779 D26 3.01876 0.00034 0.00000 0.00539 0.00539 3.02415 D27 0.85162 0.00088 0.00000 0.01341 0.01335 0.86497 D28 -1.14818 0.00084 0.00000 0.01246 0.01242 -1.13576 D29 1.12354 -0.00026 0.00000 -0.00645 -0.00649 1.11705 D30 -1.77284 -0.00047 0.00000 -0.00780 -0.00783 -1.78067 D31 3.00149 0.00042 0.00000 0.00464 0.00461 3.00610 D32 0.10511 0.00021 0.00000 0.00329 0.00327 0.10838 D33 -0.66741 -0.00221 0.00000 -0.03560 -0.03553 -0.70294 D34 2.71939 -0.00242 0.00000 -0.03694 -0.03687 2.68252 D35 -0.98895 -0.00040 0.00000 -0.00305 -0.00310 -0.99205 D36 1.24351 -0.00060 0.00000 -0.00865 -0.00870 1.23481 D37 -3.02343 0.00009 0.00000 -0.00124 -0.00128 -3.02471 D38 -3.11404 -0.00026 0.00000 -0.00085 -0.00082 -3.11486 D39 -0.88159 -0.00046 0.00000 -0.00645 -0.00642 -0.88800 D40 1.13466 0.00024 0.00000 0.00096 0.00100 1.13567 D41 1.12816 -0.00057 0.00000 -0.00433 -0.00441 1.12375 D42 -2.92257 -0.00077 0.00000 -0.00993 -0.01001 -2.93258 D43 -0.90632 -0.00008 0.00000 -0.00252 -0.00259 -0.90890 D44 2.79944 0.00170 0.00000 0.02596 0.02593 2.82537 D45 -1.48394 0.00174 0.00000 0.02692 0.02687 -1.45707 D46 0.63229 0.00224 0.00000 0.03398 0.03390 0.66619 D47 0.96993 0.00051 0.00000 0.00715 0.00723 0.97716 D48 2.96974 0.00055 0.00000 0.00810 0.00816 2.97790 D49 -1.19721 0.00105 0.00000 0.01517 0.01519 -1.18202 D50 -0.85168 -0.00088 0.00000 -0.01341 -0.01335 -0.86504 D51 1.14813 -0.00084 0.00000 -0.01246 -0.01242 1.13571 D52 -3.01883 -0.00034 0.00000 -0.00540 -0.00539 -3.02422 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -1.83630 -0.00254 0.00000 -0.03801 -0.03773 -1.87403 D55 2.04026 0.00087 0.00000 0.01558 0.01546 2.05572 D56 1.83556 0.00255 0.00000 0.03804 0.03776 1.87333 D57 -0.00075 0.00000 0.00000 0.00003 0.00003 -0.00072 D58 -2.40738 0.00342 0.00000 0.05362 0.05322 -2.35416 D59 -2.04005 -0.00088 0.00000 -0.01559 -0.01547 -2.05552 D60 2.40682 -0.00342 0.00000 -0.05361 -0.05321 2.35362 D61 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00018 D62 -1.91939 -0.00011 0.00000 -0.00385 -0.00378 -1.92318 D63 2.60880 -0.00305 0.00000 -0.04722 -0.04712 2.56168 D64 0.10636 0.00023 0.00000 0.00451 0.00448 0.11084 D65 1.91944 0.00011 0.00000 0.00387 0.00381 1.92325 D66 -0.10668 -0.00023 0.00000 -0.00448 -0.00446 -0.11113 D67 -2.60824 0.00305 0.00000 0.04722 0.04711 -2.56112 D68 -1.73911 0.00104 0.00000 0.01788 0.01795 -1.72116 D69 2.51258 0.00066 0.00000 0.01096 0.01095 2.52353 D70 0.42942 0.00034 0.00000 0.00448 0.00442 0.43384 D71 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D72 2.13329 -0.00114 0.00000 -0.01667 -0.01664 2.11665 D73 -2.10637 -0.00079 0.00000 -0.01102 -0.01098 -2.11735 D74 -2.13398 0.00114 0.00000 0.01665 0.01662 -2.11736 D75 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D76 2.04318 0.00034 0.00000 0.00564 0.00565 2.04883 D77 2.10563 0.00079 0.00000 0.01100 0.01097 2.11660 D78 -2.04392 -0.00034 0.00000 -0.00566 -0.00566 -2.04958 D79 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00040 D80 -0.46474 -0.00040 0.00000 -0.00520 -0.00513 -0.46987 D81 1.24114 -0.00093 0.00000 -0.01417 -0.01414 1.22700 D82 1.73962 -0.00104 0.00000 -0.01787 -0.01794 1.72169 D83 -0.42890 -0.00034 0.00000 -0.00447 -0.00441 -0.43331 D84 -2.51203 -0.00066 0.00000 -0.01095 -0.01094 -2.52297 D85 0.46451 0.00040 0.00000 0.00519 0.00513 0.46964 D86 -1.24146 0.00093 0.00000 0.01419 0.01416 -1.22731 D87 0.17134 0.00049 0.00000 0.00786 0.00783 0.17917 D88 -1.92277 0.00017 0.00000 0.00240 0.00241 -1.92037 D89 2.24650 0.00030 0.00000 0.00334 0.00333 2.24983 D90 -0.17121 -0.00049 0.00000 -0.00787 -0.00784 -0.17905 D91 1.92293 -0.00017 0.00000 -0.00241 -0.00241 1.92051 D92 -2.24640 -0.00030 0.00000 -0.00335 -0.00334 -2.24974 D93 0.48309 0.00023 0.00000 0.00078 0.00070 0.48379 D94 1.57953 0.00039 0.00000 0.00289 0.00291 1.58243 D95 -1.57957 -0.00039 0.00000 -0.00291 -0.00292 -1.58249 D96 -0.48312 -0.00023 0.00000 -0.00080 -0.00072 -0.48385 D97 2.59339 -0.00008 0.00000 -0.00106 -0.00111 2.59228 D98 -2.59335 0.00008 0.00000 0.00104 0.00109 -2.59226 Item Value Threshold Converged? Maximum Force 0.013103 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.097116 0.001800 NO RMS Displacement 0.021028 0.001200 NO Predicted change in Energy=-1.041034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.263429 0.253313 -0.121474 2 6 0 -2.282170 -0.404716 0.682885 3 6 0 -2.281482 2.274957 0.683375 4 6 0 -3.263213 1.617709 -0.121170 5 1 0 -3.822183 -0.301728 -0.872403 6 1 0 -3.821784 2.173281 -0.871834 7 6 0 -0.584151 0.209653 -0.250672 8 1 0 -0.762184 -0.395707 -1.128296 9 6 0 -0.584295 1.661164 -0.250144 10 1 0 -0.761859 2.266861 -1.127662 11 1 0 -2.182835 3.356195 0.596824 12 1 0 -2.183692 -1.485909 0.595652 13 6 0 -1.960542 1.711724 2.058153 14 1 0 -0.997785 2.123615 2.373932 15 1 0 -2.698761 2.083869 2.782029 16 6 0 -1.960662 0.157784 2.057783 17 1 0 -0.997851 -0.254408 2.373028 18 1 0 -2.698662 -0.214584 2.781783 19 8 0 0.527568 2.079481 0.483437 20 8 0 0.527529 -0.209175 0.482713 21 6 0 1.137822 0.934978 1.064666 22 1 0 0.991371 0.934615 2.154372 23 1 0 2.210712 0.935009 0.832156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429289 0.000000 3 C 2.387267 2.679673 0.000000 4 C 1.364396 2.387290 1.429358 0.000000 5 H 1.088196 2.191157 3.381347 2.135659 0.000000 6 H 2.135668 3.381366 2.191242 1.088190 2.475010 7 C 2.682747 2.032793 2.831759 3.029318 3.336602 8 H 2.773292 2.364491 3.566912 3.365010 3.072118 9 C 3.029250 2.832169 2.031906 2.682373 3.837195 10 H 3.365211 3.567458 2.364143 2.773301 4.003547 11 H 3.363259 3.763207 1.089174 2.169116 4.269250 12 H 2.169101 1.089168 3.763160 3.363279 2.498424 13 C 2.928354 2.544431 1.519950 2.540717 4.013460 14 H 3.854637 3.301778 2.128090 3.407879 4.939454 15 H 3.478522 3.282226 2.148252 2.994073 4.506443 16 C 2.540766 1.519907 2.544473 2.928456 3.501771 17 H 3.407810 2.128062 3.301563 3.854570 4.302547 18 H 2.994460 2.148252 3.282555 3.478958 3.823999 19 O 4.251172 3.755748 2.822932 3.866368 5.140894 20 O 3.866562 2.823599 3.755225 4.251106 4.556851 21 C 4.608971 3.692815 3.692231 4.608844 5.466565 22 H 4.873087 3.830816 3.830394 4.873007 5.818953 23 H 5.598244 4.690750 4.690139 5.598104 6.389903 6 7 8 9 10 6 H 0.000000 7 C 3.837179 0.000000 8 H 4.003327 1.080916 0.000000 9 C 3.336180 1.451511 2.243549 0.000000 10 H 3.072026 2.243390 2.662569 1.080942 0.000000 11 H 2.498479 3.629706 4.367042 2.479075 2.485894 12 H 4.269255 2.479864 2.486206 3.630084 4.367460 13 C 3.501726 3.079179 4.003847 2.687908 3.448831 14 H 4.302608 3.274583 4.320659 2.696407 3.512455 15 H 3.823597 4.145062 5.018892 3.720715 4.367008 16 C 4.013559 2.688204 3.448740 3.079134 4.004048 17 H 4.939372 2.696349 3.512089 3.274366 4.320569 18 H 4.506908 3.721144 4.367089 4.145064 5.019216 19 O 4.556579 2.295886 3.222995 1.396198 2.072045 20 O 5.140760 1.396102 2.072077 2.295952 3.222822 21 C 5.466363 2.285039 3.192151 2.285117 3.192022 22 H 5.818821 2.965144 3.952293 2.965181 3.952271 23 H 6.389672 3.083815 3.801616 3.083949 3.801433 11 12 13 14 15 11 H 0.000000 12 H 4.842105 0.000000 13 C 2.211150 3.523289 0.000000 14 H 2.466113 4.194916 1.093741 0.000000 15 H 2.580720 4.217684 1.098843 1.749698 0.000000 16 C 3.523294 2.211176 1.553940 2.211690 2.186121 17 H 4.194704 2.466147 2.211695 2.378023 2.920260 18 H 4.217889 2.580820 2.186120 2.920016 2.298453 19 O 2.998189 4.480572 2.967434 2.429531 3.961407 20 O 4.480062 2.998920 3.516015 3.368263 4.577538 21 C 4.136174 4.136801 3.345177 2.772698 4.357598 22 H 4.285509 4.285973 3.054005 2.327804 3.915586 23 H 5.022029 5.022705 4.416527 3.752907 5.405998 16 17 18 19 20 16 C 0.000000 17 H 1.093749 0.000000 18 H 1.098852 1.749692 0.000000 19 O 3.516074 3.368159 4.577519 0.000000 20 O 2.967592 2.429428 3.961572 2.288656 0.000000 21 C 3.345283 2.772643 4.357590 1.421312 1.421342 22 H 3.054062 2.327786 3.915436 2.077946 2.077943 23 H 4.416628 3.752849 5.405974 2.065041 2.065036 21 22 23 21 C 0.000000 22 H 1.099503 0.000000 23 H 1.097795 1.798624 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079500 -0.681823 -0.683135 2 6 0 -1.065916 -1.339864 0.080080 3 6 0 -1.065182 1.339809 0.080547 4 6 0 -2.079258 0.682573 -0.682836 5 1 0 -2.668746 -1.236857 -1.410387 6 1 0 -2.668300 1.238153 -1.409829 7 6 0 0.592173 -0.725509 -0.922695 8 1 0 0.378099 -1.330864 -1.792233 9 6 0 0.592064 0.726002 -0.922158 10 1 0 0.378476 1.331704 -1.791606 11 1 0 -0.970177 2.421047 -0.009995 12 1 0 -0.971129 -2.421058 -0.011142 13 6 0 -0.687835 0.776569 1.440922 14 1 0 0.287127 1.188450 1.716737 15 1 0 -1.395577 1.148719 2.194622 16 6 0 -0.687986 -0.777371 1.440554 17 1 0 0.287000 -1.189573 1.715830 18 1 0 -1.395510 -1.149733 2.194366 19 8 0 1.733233 1.144307 -0.235044 20 8 0 1.733142 -1.144349 -0.235771 21 6 0 2.366923 -0.000204 0.320526 22 1 0 2.265527 -0.000569 1.415344 23 1 0 3.429313 -0.000183 0.043976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9447534 1.0882374 1.0126794 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 661.8334891464 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= 9.49D-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= 0.999974 0.000002 -0.007240 0.000001 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.505868090 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0095 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 -0.005885621 -0.000716622 -0.003098063 2 6 0.036677463 0.009853044 -0.012391534 3 6 0.036672965 -0.009861494 -0.012397427 4 6 -0.005872236 0.000722954 -0.003096391 5 1 -0.001929857 -0.000683151 0.001916073 6 1 -0.001927862 0.000683588 0.001915047 7 6 -0.029993885 -0.017698524 0.015375322 8 1 0.007641579 0.003240032 -0.005293030 9 6 -0.029971747 0.017688356 0.015367247 10 1 0.007633715 -0.003236696 -0.005284867 11 1 -0.002756063 0.000612296 0.001477819 12 1 -0.002754663 -0.000611926 0.001476572 13 6 -0.006681520 0.002574731 0.003727804 14 1 0.000581961 -0.000478651 0.001386685 15 1 -0.000262351 -0.000657212 -0.000108299 16 6 -0.006682280 -0.002572372 0.003732401 17 1 0.000579289 0.000476933 0.001384465 18 1 -0.000261184 0.000658399 -0.000106539 19 8 0.003325974 -0.000197664 -0.001335831 20 8 0.003331691 0.000200814 -0.001341440 21 6 -0.000804157 0.000002748 -0.002799840 22 1 -0.000668766 -0.000000744 -0.000739945 23 1 0.000007555 0.000001161 0.000233773 ------------------------------------------------------------------- Cartesian Forces: Max 0.036677463 RMS 0.009764620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020719693 RMS 0.002789810 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.05D-02 DEPred=-1.04D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0320D+00 Trust test= 1.01D+00 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03914 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01273 0.01368 0.01439 0.01594 Eigenvalues --- 0.01684 0.01854 0.02063 0.02134 0.02230 Eigenvalues --- 0.02569 0.02659 0.03097 0.03265 0.03675 Eigenvalues --- 0.03985 0.04135 0.04578 0.04645 0.04930 Eigenvalues --- 0.05170 0.05229 0.05739 0.05904 0.06421 Eigenvalues --- 0.06801 0.07149 0.08891 0.09256 0.11238 Eigenvalues --- 0.11855 0.12429 0.12590 0.15464 0.16283 Eigenvalues --- 0.18361 0.18725 0.23353 0.24241 0.26904 Eigenvalues --- 0.27569 0.29662 0.30112 0.30771 0.32260 Eigenvalues --- 0.32446 0.32886 0.34578 0.35303 0.35331 Eigenvalues --- 0.35472 0.35560 0.36553 0.38193 0.38363 Eigenvalues --- 0.41287 0.41706 0.43822 RFO step: Lambda=-6.14483743D-02 EMin=-3.91381353D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.02134909 RMS(Int)= 0.01291399 Iteration 2 RMS(Cart)= 0.01749991 RMS(Int)= 0.00044850 Iteration 3 RMS(Cart)= 0.00006023 RMS(Int)= 0.00044460 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70096 0.00533 0.00000 0.05638 0.05631 2.75727 R2 2.57833 -0.00011 0.00000 -0.03779 -0.03795 2.54038 R3 2.05639 0.00002 0.00000 -0.00029 -0.00029 2.05610 R4 3.84142 -0.02072 0.00000 -0.32829 -0.32830 3.51312 R5 2.05823 0.00024 0.00000 0.00109 0.00109 2.05932 R6 2.87221 0.00144 0.00000 0.00987 0.00999 2.88220 R7 2.70109 0.00533 0.00000 0.05639 0.05632 2.75742 R8 3.83975 -0.02072 0.00000 -0.32833 -0.32834 3.51140 R9 2.05824 0.00024 0.00000 0.00110 0.00110 2.05934 R10 2.87229 0.00144 0.00000 0.00989 0.01001 2.88230 R11 2.05638 0.00002 0.00000 -0.00029 -0.00029 2.05609 R12 2.04264 0.00122 0.00000 0.00777 0.00777 2.05041 R13 2.74296 0.00797 0.00000 0.08430 0.08506 2.82801 R14 2.63825 0.00171 0.00000 0.01045 0.01047 2.64873 R15 2.04268 0.00122 0.00000 0.00778 0.00778 2.05046 R16 2.63843 0.00171 0.00000 0.01047 0.01049 2.64892 R17 2.06687 -0.00030 0.00000 -0.00292 -0.00281 2.06406 R18 2.07651 -0.00012 0.00000 -0.00079 -0.00079 2.07572 R19 2.93652 0.00033 0.00000 -0.00474 -0.00478 2.93175 R20 4.39891 -0.00154 0.00000 -0.02606 -0.02594 4.37297 R21 2.06689 -0.00030 0.00000 -0.00293 -0.00281 2.06407 R22 2.07653 -0.00012 0.00000 -0.00079 -0.00079 2.07574 R23 4.39888 -0.00154 0.00000 -0.02607 -0.02595 4.37293 R24 2.68589 0.00039 0.00000 -0.00273 -0.00332 2.68257 R25 2.68595 0.00039 0.00000 -0.00272 -0.00331 2.68264 R26 2.07776 0.00054 0.00000 0.00305 0.00287 2.08063 R27 2.07453 -0.00004 0.00000 -0.00043 -0.00043 2.07410 A1 2.04897 -0.00104 0.00000 -0.01297 -0.01338 2.03558 A2 2.10138 0.00040 0.00000 0.00417 0.00437 2.10575 A3 2.10632 0.00069 0.00000 0.00957 0.00978 2.11610 A4 1.74760 0.00044 0.00000 0.00792 0.00823 1.75582 A5 2.06465 -0.00079 0.00000 -0.01233 -0.01295 2.05169 A6 2.07592 -0.00107 0.00000 -0.01620 -0.01719 2.05873 A7 1.75962 0.00108 0.00000 0.01768 0.01786 1.77748 A8 1.69803 0.00264 0.00000 0.04226 0.04235 1.74038 A9 2.00502 -0.00039 0.00000 -0.00817 -0.00921 1.99581 A10 1.74791 0.00044 0.00000 0.00792 0.00822 1.75613 A11 2.06457 -0.00080 0.00000 -0.01235 -0.01297 2.05160 A12 2.07573 -0.00107 0.00000 -0.01622 -0.01722 2.05851 A13 1.75963 0.00108 0.00000 0.01771 0.01789 1.77752 A14 1.69839 0.00264 0.00000 0.04227 0.04236 1.74075 A15 2.00492 -0.00039 0.00000 -0.00820 -0.00924 1.99568 A16 2.04885 -0.00103 0.00000 -0.01296 -0.01338 2.03547 A17 2.10634 0.00069 0.00000 0.00957 0.00978 2.11612 A18 2.10143 0.00040 0.00000 0.00417 0.00437 2.10580 A19 1.63688 0.00351 0.00000 0.05682 0.05753 1.69441 A20 1.87756 0.00060 0.00000 0.00901 0.00919 1.88676 A21 1.91052 0.00151 0.00000 0.02409 0.02392 1.93444 A22 2.16557 -0.00198 0.00000 -0.03501 -0.03652 2.12905 A23 1.97105 -0.00079 0.00000 -0.01493 -0.01755 1.95350 A24 1.87537 -0.00147 0.00000 -0.01826 -0.01852 1.85685 A25 1.87793 0.00060 0.00000 0.00902 0.00920 1.88713 A26 1.63734 0.00351 0.00000 0.05682 0.05753 1.69487 A27 1.91057 0.00150 0.00000 0.02407 0.02390 1.93446 A28 2.16526 -0.00198 0.00000 -0.03503 -0.03655 2.12871 A29 1.87520 -0.00146 0.00000 -0.01826 -0.01851 1.85669 A30 1.97085 -0.00079 0.00000 -0.01497 -0.01758 1.95326 A31 1.88331 -0.00136 0.00000 -0.01997 -0.01956 1.86376 A32 1.90550 0.00099 0.00000 0.01673 0.01688 1.92238 A33 1.95016 -0.00029 0.00000 -0.00950 -0.01016 1.94000 A34 1.84796 0.00021 0.00000 0.00270 0.00260 1.85056 A35 1.95706 0.00018 0.00000 0.00499 0.00478 1.96184 A36 1.91641 0.00031 0.00000 0.00587 0.00610 1.92251 A37 2.13246 -0.00077 0.00000 -0.01447 -0.01413 2.11834 A38 1.95015 -0.00029 0.00000 -0.00949 -0.01015 1.94000 A39 1.88332 -0.00136 0.00000 -0.01998 -0.01957 1.86375 A40 1.90554 0.00099 0.00000 0.01673 0.01688 1.92242 A41 1.95705 0.00018 0.00000 0.00500 0.00479 1.96184 A42 1.91640 0.00031 0.00000 0.00587 0.00610 1.92250 A43 1.84793 0.00021 0.00000 0.00270 0.00260 1.85053 A44 2.13256 -0.00077 0.00000 -0.01446 -0.01412 2.11844 A45 1.89180 0.00108 0.00000 0.01606 0.01635 1.90815 A46 1.89177 0.00108 0.00000 0.01606 0.01635 1.90812 A47 1.87173 0.00062 0.00000 0.00189 0.00179 1.87352 A48 1.92663 0.00009 0.00000 0.00469 0.00461 1.93124 A49 1.91026 -0.00039 0.00000 -0.00463 -0.00455 1.90571 A50 1.92659 0.00009 0.00000 0.00469 0.00461 1.93120 A51 1.91022 -0.00039 0.00000 -0.00463 -0.00455 1.90567 A52 1.91781 -0.00002 0.00000 -0.00207 -0.00201 1.91580 A53 1.07220 0.00063 0.00000 0.01026 0.01009 1.08230 A54 1.77944 -0.00151 0.00000 -0.02552 -0.02551 1.75393 A55 1.77940 -0.00151 0.00000 -0.02551 -0.02550 1.75389 D1 -1.11694 0.00056 0.00000 0.01035 0.01047 -1.10647 D2 -3.00581 -0.00072 0.00000 -0.01120 -0.01109 -3.01691 D3 0.70250 0.00362 0.00000 0.06017 0.05994 0.76244 D4 1.78098 0.00091 0.00000 0.01513 0.01525 1.79622 D5 -0.10789 -0.00037 0.00000 -0.00641 -0.00632 -0.11421 D6 -2.68277 0.00397 0.00000 0.06496 0.06472 -2.61805 D7 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D8 2.89720 0.00031 0.00000 0.00400 0.00399 2.90119 D9 -2.89699 -0.00031 0.00000 -0.00400 -0.00400 -2.90099 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -1.23489 0.00109 0.00000 0.01685 0.01694 -1.21795 D12 0.99198 0.00070 0.00000 0.00694 0.00711 0.99909 D13 3.02461 0.00009 0.00000 0.00302 0.00316 3.02777 D14 0.88790 0.00075 0.00000 0.01210 0.01190 0.89980 D15 3.11477 0.00035 0.00000 0.00219 0.00207 3.11684 D16 -1.13579 -0.00026 0.00000 -0.00173 -0.00188 -1.13766 D17 2.93247 0.00135 0.00000 0.01967 0.01987 2.95235 D18 -1.12384 0.00095 0.00000 0.00976 0.01005 -1.11379 D19 0.90879 0.00034 0.00000 0.00585 0.00609 0.91489 D20 -0.66555 -0.00368 0.00000 -0.05811 -0.05787 -0.72343 D21 -2.82473 -0.00278 0.00000 -0.04431 -0.04421 -2.86894 D22 1.45772 -0.00281 0.00000 -0.04551 -0.04534 1.41238 D23 1.18212 -0.00186 0.00000 -0.02764 -0.02777 1.15435 D24 -0.97706 -0.00095 0.00000 -0.01384 -0.01410 -0.99116 D25 -2.97779 -0.00099 0.00000 -0.01503 -0.01524 -2.99303 D26 3.02415 0.00063 0.00000 0.01210 0.01202 3.03617 D27 0.86497 0.00154 0.00000 0.02590 0.02569 0.89066 D28 -1.13576 0.00150 0.00000 0.02470 0.02456 -1.11121 D29 1.11705 -0.00055 0.00000 -0.01033 -0.01045 1.10660 D30 -1.78067 -0.00091 0.00000 -0.01513 -0.01524 -1.79591 D31 3.00610 0.00073 0.00000 0.01123 0.01113 3.01723 D32 0.10838 0.00037 0.00000 0.00644 0.00634 0.11472 D33 -0.70294 -0.00362 0.00000 -0.06016 -0.05992 -0.76286 D34 2.68252 -0.00397 0.00000 -0.06495 -0.06471 2.61781 D35 -0.99205 -0.00070 0.00000 -0.00694 -0.00712 -0.99916 D36 1.23481 -0.00109 0.00000 -0.01684 -0.01693 1.21788 D37 -3.02471 -0.00009 0.00000 -0.00303 -0.00317 -3.02787 D38 -3.11486 -0.00035 0.00000 -0.00219 -0.00208 -3.11693 D39 -0.88800 -0.00075 0.00000 -0.01208 -0.01189 -0.89989 D40 1.13567 0.00026 0.00000 0.00172 0.00187 1.13754 D41 1.12375 -0.00095 0.00000 -0.00976 -0.01005 1.11371 D42 -2.93258 -0.00134 0.00000 -0.01965 -0.01986 -2.95243 D43 -0.90890 -0.00034 0.00000 -0.00585 -0.00610 -0.91500 D44 2.82537 0.00278 0.00000 0.04430 0.04420 2.86957 D45 -1.45707 0.00281 0.00000 0.04550 0.04533 -1.41174 D46 0.66619 0.00368 0.00000 0.05810 0.05787 0.72405 D47 0.97716 0.00095 0.00000 0.01384 0.01411 0.99127 D48 2.97790 0.00099 0.00000 0.01504 0.01524 2.99315 D49 -1.18202 0.00186 0.00000 0.02764 0.02778 -1.15424 D50 -0.86504 -0.00154 0.00000 -0.02592 -0.02571 -0.89074 D51 1.13571 -0.00150 0.00000 -0.02473 -0.02457 1.11113 D52 -3.02422 -0.00063 0.00000 -0.01212 -0.01204 -3.03626 D53 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D54 -1.87403 -0.00406 0.00000 -0.06344 -0.06261 -1.93663 D55 2.05572 0.00131 0.00000 0.02335 0.02298 2.07869 D56 1.87333 0.00406 0.00000 0.06350 0.06266 1.93599 D57 -0.00072 0.00000 0.00000 0.00005 0.00005 -0.00067 D58 -2.35416 0.00537 0.00000 0.08684 0.08563 -2.26853 D59 -2.05552 -0.00131 0.00000 -0.02337 -0.02299 -2.07852 D60 2.35362 -0.00537 0.00000 -0.08682 -0.08560 2.26801 D61 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00015 D62 -1.92318 -0.00030 0.00000 -0.00608 -0.00593 -1.92910 D63 2.56168 -0.00486 0.00000 -0.07865 -0.07828 2.48340 D64 0.11084 0.00039 0.00000 0.00724 0.00714 0.11798 D65 1.92325 0.00030 0.00000 0.00610 0.00595 1.92920 D66 -0.11113 -0.00039 0.00000 -0.00720 -0.00711 -0.11824 D67 -2.56112 0.00486 0.00000 0.07864 0.07826 -2.48286 D68 -1.72116 0.00173 0.00000 0.03113 0.03134 -1.68983 D69 2.52353 0.00114 0.00000 0.02004 0.02000 2.54353 D70 0.43384 0.00053 0.00000 0.00840 0.00817 0.44201 D71 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00036 D72 2.11665 -0.00184 0.00000 -0.02911 -0.02900 2.08765 D73 -2.11735 -0.00127 0.00000 -0.01889 -0.01877 -2.13612 D74 -2.11736 0.00183 0.00000 0.02910 0.02898 -2.08837 D75 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00036 D76 2.04883 0.00057 0.00000 0.01022 0.01022 2.05905 D77 2.11660 0.00127 0.00000 0.01888 0.01876 2.13536 D78 -2.04958 -0.00057 0.00000 -0.01023 -0.01024 -2.05982 D79 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00040 D80 -0.46987 -0.00064 0.00000 -0.00973 -0.00951 -0.47938 D81 1.22700 -0.00150 0.00000 -0.02420 -0.02409 1.20292 D82 1.72169 -0.00173 0.00000 -0.03112 -0.03133 1.69036 D83 -0.43331 -0.00053 0.00000 -0.00840 -0.00816 -0.44147 D84 -2.52297 -0.00114 0.00000 -0.02003 -0.01999 -2.54296 D85 0.46964 0.00064 0.00000 0.00973 0.00951 0.47915 D86 -1.22731 0.00150 0.00000 0.02422 0.02410 -1.20320 D87 0.17917 0.00079 0.00000 0.01300 0.01290 0.19207 D88 -1.92037 0.00026 0.00000 0.00345 0.00351 -1.91686 D89 2.24983 0.00047 0.00000 0.00603 0.00602 2.25585 D90 -0.17905 -0.00080 0.00000 -0.01301 -0.01291 -0.19196 D91 1.92051 -0.00026 0.00000 -0.00346 -0.00352 1.91699 D92 -2.24974 -0.00047 0.00000 -0.00604 -0.00603 -2.25577 D93 0.48379 0.00031 0.00000 0.00210 0.00193 0.48572 D94 1.58243 0.00057 0.00000 0.00607 0.00608 1.58852 D95 -1.58249 -0.00057 0.00000 -0.00608 -0.00610 -1.58859 D96 -0.48385 -0.00031 0.00000 -0.00212 -0.00194 -0.48579 D97 2.59228 -0.00013 0.00000 -0.00199 -0.00209 2.59020 D98 -2.59226 0.00013 0.00000 0.00197 0.00207 -2.59019 Item Value Threshold Converged? Maximum Force 0.020720 0.000450 NO RMS Force 0.002790 0.000300 NO Maximum Displacement 0.160640 0.001800 NO RMS Displacement 0.034905 0.001200 NO Predicted change in Energy=-2.808293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233127 0.263360 -0.145454 2 6 0 -2.209319 -0.390999 0.662361 3 6 0 -2.208617 2.261227 0.662839 4 6 0 -3.232905 1.607673 -0.145156 5 1 0 -3.805282 -0.300725 -0.879132 6 1 0 -3.804867 2.172291 -0.878565 7 6 0 -0.669157 0.187136 -0.203538 8 1 0 -0.803985 -0.387289 -1.114113 9 6 0 -0.669302 1.683657 -0.202991 10 1 0 -0.803662 2.258427 -1.113450 11 1 0 -2.117797 3.344174 0.581932 12 1 0 -2.118648 -1.473897 0.580755 13 6 0 -1.940941 1.710461 2.059758 14 1 0 -0.984901 2.126627 2.385051 15 1 0 -2.692417 2.088774 2.765943 16 6 0 -1.941064 0.159048 2.059395 17 1 0 -0.984967 -0.257423 2.384147 18 1 0 -2.692323 -0.219468 2.765717 19 8 0 0.476730 2.078821 0.500823 20 8 0 0.476703 -0.208516 0.500077 21 6 0 1.098000 0.934982 1.067214 22 1 0 0.986021 0.934609 2.162528 23 1 0 2.163289 0.935032 0.802992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459087 0.000000 3 C 2.386300 2.652226 0.000000 4 C 1.344313 2.386316 1.459162 0.000000 5 H 1.088042 2.220686 3.389780 2.123280 0.000000 6 H 2.123290 3.389792 2.220777 1.088037 2.473016 7 C 2.565760 1.859065 2.724408 2.931576 3.244952 8 H 2.694879 2.265135 3.484994 3.289134 3.011726 9 C 2.931510 2.724827 1.858154 2.565380 3.772175 10 H 3.289317 3.485519 2.264754 2.694865 3.951441 11 H 3.356257 3.737160 1.089756 2.188049 4.274061 12 H 2.188036 1.089747 3.737109 3.356276 2.520384 13 C 2.937142 2.537889 1.525246 2.557612 4.019665 14 H 3.863901 3.287142 2.116982 3.424146 4.949896 15 H 3.478611 3.287509 2.164914 2.999680 4.498305 16 C 2.557669 1.525194 2.537934 2.937246 3.510220 17 H 3.424079 2.116938 3.286916 3.863830 4.313356 18 H 3.000085 2.164907 3.287844 3.479059 3.811851 19 O 4.180503 3.652529 2.696406 3.794820 5.089414 20 O 3.795025 2.697101 3.651995 4.180438 4.499568 21 C 4.547559 3.586153 3.585548 4.547426 5.418247 22 H 4.855777 3.770668 3.770238 4.855693 5.808126 23 H 5.520145 4.571415 4.570776 5.519994 6.323011 6 7 8 9 10 6 H 0.000000 7 C 3.772159 0.000000 8 H 3.951231 1.085029 0.000000 9 C 3.244523 1.496521 2.266516 0.000000 10 H 3.011614 2.266336 2.645716 1.085058 0.000000 11 H 2.520429 3.561237 4.304240 2.339136 2.404187 12 H 4.274066 2.339908 2.404503 3.561601 4.304621 13 C 3.510164 3.010060 3.970728 2.595730 3.415102 14 H 4.313407 3.249940 4.312383 2.644576 3.505671 15 H 3.811425 4.065419 4.975128 3.615478 4.318087 16 C 4.019767 2.596036 3.415053 3.010016 3.970897 17 H 4.949812 2.644519 3.505345 3.249725 4.312257 18 H 4.498784 3.615938 4.318225 4.065430 4.975434 19 O 4.499280 2.321132 3.214023 1.401748 2.068222 20 O 5.089277 1.401645 2.068267 2.321196 3.213816 21 C 5.418034 2.301506 3.181844 2.301584 3.181685 22 H 5.807987 2.982717 3.960797 2.982758 3.960744 23 H 6.322763 3.097612 3.772073 3.097743 3.771859 11 12 13 14 15 11 H 0.000000 12 H 4.818071 0.000000 13 C 2.210037 3.515561 0.000000 14 H 2.452980 4.183854 1.092255 0.000000 15 H 2.583820 4.218635 1.098424 1.749892 0.000000 16 C 3.515559 2.210074 1.551413 2.211710 2.188055 17 H 4.183633 2.453012 2.211715 2.384049 2.926738 18 H 4.218832 2.583942 2.188054 2.926492 2.308242 19 O 2.887779 4.400475 2.900189 2.385155 3.895428 20 O 4.399970 2.888519 3.458335 3.338009 4.522722 21 C 4.047351 4.047983 3.289631 2.737734 4.310937 22 H 4.235325 4.235786 3.029789 2.314078 3.902194 23 H 4.917370 4.918060 4.361818 3.719396 5.363038 16 17 18 19 20 16 C 0.000000 17 H 1.092260 0.000000 18 H 1.098434 1.749887 0.000000 19 O 3.458381 3.337888 4.522695 0.000000 20 O 2.900375 2.385076 3.895635 2.287338 0.000000 21 C 3.289742 2.737680 4.310941 1.419557 1.419593 22 H 3.029844 2.314054 3.902044 2.080832 2.080837 23 H 4.361927 3.719343 5.363034 2.060107 2.060105 21 22 23 21 C 0.000000 22 H 1.101023 0.000000 23 H 1.097568 1.798415 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062798 -0.671794 -0.655376 2 6 0 -0.985786 -1.326148 0.080015 3 6 0 -0.985034 1.326079 0.080395 4 6 0 -2.062547 0.672519 -0.655118 5 1 0 -2.684132 -1.235887 -1.347892 6 1 0 -2.683662 1.237129 -1.347401 7 6 0 0.491081 -0.748041 -0.889921 8 1 0 0.293851 -1.322480 -1.789036 9 6 0 0.490985 0.748480 -0.889392 10 1 0 0.294237 1.323236 -1.788446 11 1 0 -0.899995 2.409023 -0.006596 12 1 0 -0.900959 -2.409047 -0.007623 13 6 0 -0.621781 0.775335 1.455569 14 1 0 0.354397 1.191499 1.714232 15 1 0 -1.322829 1.153667 2.211831 16 6 0 -0.621939 -0.776077 1.455245 17 1 0 0.354253 -1.192550 1.713379 18 1 0 -1.322767 -1.154575 2.211641 19 8 0 1.682775 1.143648 -0.266193 20 8 0 1.682681 -1.143689 -0.266894 21 6 0 2.341573 -0.000186 0.256082 22 1 0 2.305304 -0.000539 1.356507 23 1 0 3.386133 -0.000149 -0.080888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9619337 1.1359903 1.0516937 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 668.8235567805 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= 8.84D-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= 0.999919 0.000010 -0.012718 -0.000001 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531677579 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0095 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 -0.006196934 -0.006769187 -0.002658356 2 6 0.049692464 0.015695868 -0.018739510 3 6 0.049657527 -0.015687612 -0.018730553 4 6 -0.006178546 0.006773980 -0.002657403 5 1 -0.002898368 -0.001131835 0.003098470 6 1 -0.002895480 0.001132164 0.003097210 7 6 -0.040536666 -0.019610536 0.019932341 8 1 0.010861544 0.005638413 -0.006951087 9 6 -0.040480901 0.019585165 0.019898641 10 1 0.010849541 -0.005632691 -0.006939928 11 1 -0.005150134 0.001116874 0.002569213 12 1 -0.005144701 -0.001116267 0.002565818 13 6 -0.010136936 0.004111216 0.005294135 14 1 0.000953658 -0.000917564 0.002444296 15 1 -0.000442275 -0.000833462 -0.000577387 16 6 -0.010142606 -0.004109994 0.005301221 17 1 0.000953068 0.000914915 0.002442319 18 1 -0.000440797 0.000835176 -0.000574949 19 8 0.005054812 0.000436117 -0.001523593 20 8 0.005060975 -0.000432643 -0.001529674 21 6 -0.001586183 0.000002143 -0.004917277 22 1 -0.001029123 -0.000000928 -0.001368856 23 1 0.000176060 0.000000688 0.000524910 ------------------------------------------------------------------- Cartesian Forces: Max 0.049692464 RMS 0.013219381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026574224 RMS 0.003693575 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.58D-02 DEPred=-2.81D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 8.4853D-01 1.7404D+00 Trust test= 9.19D-01 RLast= 5.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02166 0.00086 0.00111 0.00175 0.00428 Eigenvalues --- 0.00506 0.01270 0.01366 0.01436 0.01593 Eigenvalues --- 0.01663 0.01849 0.02057 0.02129 0.02218 Eigenvalues --- 0.02544 0.02655 0.03093 0.03255 0.03673 Eigenvalues --- 0.03915 0.04120 0.04554 0.04610 0.04896 Eigenvalues --- 0.05144 0.05204 0.05734 0.05893 0.06413 Eigenvalues --- 0.06782 0.07130 0.08876 0.09216 0.11214 Eigenvalues --- 0.11847 0.12404 0.12549 0.15434 0.16160 Eigenvalues --- 0.18342 0.18700 0.23321 0.24195 0.26883 Eigenvalues --- 0.27542 0.29646 0.29944 0.30751 0.32145 Eigenvalues --- 0.32444 0.32883 0.34408 0.35301 0.35327 Eigenvalues --- 0.35469 0.35533 0.36525 0.38193 0.38360 Eigenvalues --- 0.41223 0.41626 0.43863 RFO step: Lambda=-6.10822351D-02 EMin=-2.16575892D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03430828 RMS(Int)= 0.03363007 Iteration 2 RMS(Cart)= 0.03148720 RMS(Int)= 0.01019022 Iteration 3 RMS(Cart)= 0.01368766 RMS(Int)= 0.00164811 Iteration 4 RMS(Cart)= 0.00004131 RMS(Int)= 0.00164749 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00164749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75727 0.00405 0.00000 0.08360 0.08353 2.84081 R2 2.54038 0.00325 0.00000 -0.02649 -0.02664 2.51374 R3 2.05610 0.00002 0.00000 -0.00068 -0.00068 2.05542 R4 3.51312 -0.02657 0.00000 -0.53403 -0.53429 2.97883 R5 2.05932 0.00049 0.00000 0.00415 0.00415 2.06348 R6 2.88220 0.00214 0.00000 0.02439 0.02481 2.90701 R7 2.75742 0.00404 0.00000 0.08357 0.08351 2.84093 R8 3.51140 -0.02655 0.00000 -0.53337 -0.53363 2.97777 R9 2.05934 0.00049 0.00000 0.00417 0.00417 2.06351 R10 2.88230 0.00214 0.00000 0.02441 0.02482 2.90712 R11 2.05609 0.00002 0.00000 -0.00068 -0.00068 2.05541 R12 2.05041 0.00150 0.00000 0.01631 0.01631 2.06671 R13 2.82801 0.00735 0.00000 0.12746 0.12933 2.95735 R14 2.64873 0.00301 0.00000 0.02845 0.02820 2.67693 R15 2.05046 0.00150 0.00000 0.01630 0.01630 2.06677 R16 2.64892 0.00301 0.00000 0.02842 0.02817 2.67709 R17 2.06406 -0.00016 0.00000 -0.00358 -0.00300 2.06106 R18 2.07572 -0.00036 0.00000 -0.00386 -0.00386 2.07186 R19 2.93175 0.00044 0.00000 -0.00718 -0.00734 2.92440 R20 4.37297 -0.00212 0.00000 -0.04457 -0.04402 4.32896 R21 2.06407 -0.00017 0.00000 -0.00361 -0.00303 2.06105 R22 2.07574 -0.00036 0.00000 -0.00386 -0.00386 2.07188 R23 4.37293 -0.00213 0.00000 -0.04477 -0.04422 4.32871 R24 2.68257 0.00001 0.00000 -0.00535 -0.00715 2.67542 R25 2.68264 0.00002 0.00000 -0.00532 -0.00713 2.67551 R26 2.08063 0.00101 0.00000 0.00945 0.00876 2.08939 R27 2.07410 0.00004 0.00000 -0.00016 -0.00016 2.07394 A1 2.03558 -0.00167 0.00000 -0.02730 -0.02913 2.00645 A2 2.10575 0.00056 0.00000 0.01196 0.01283 2.11858 A3 2.11610 0.00119 0.00000 0.01761 0.01858 2.13468 A4 1.75582 0.00104 0.00000 0.02636 0.02811 1.78394 A5 2.05169 -0.00158 0.00000 -0.02929 -0.03264 2.01905 A6 2.05873 -0.00186 0.00000 -0.04128 -0.04587 2.01286 A7 1.77748 0.00218 0.00000 0.04550 0.04616 1.82364 A8 1.74038 0.00363 0.00000 0.07711 0.07778 1.81816 A9 1.99581 -0.00074 0.00000 -0.02034 -0.02533 1.97048 A10 1.75613 0.00104 0.00000 0.02623 0.02799 1.78413 A11 2.05160 -0.00158 0.00000 -0.02932 -0.03267 2.01893 A12 2.05851 -0.00186 0.00000 -0.04128 -0.04586 2.01265 A13 1.77752 0.00219 0.00000 0.04568 0.04633 1.82385 A14 1.74075 0.00363 0.00000 0.07702 0.07769 1.81844 A15 1.99568 -0.00074 0.00000 -0.02040 -0.02538 1.97030 A16 2.03547 -0.00167 0.00000 -0.02729 -0.02912 2.00635 A17 2.11612 0.00119 0.00000 0.01761 0.01857 2.13470 A18 2.10580 0.00056 0.00000 0.01196 0.01283 2.11862 A19 1.69441 0.00537 0.00000 0.11552 0.11821 1.81262 A20 1.88676 0.00117 0.00000 0.01779 0.01813 1.90489 A21 1.93444 0.00148 0.00000 0.03244 0.03167 1.96610 A22 2.12905 -0.00358 0.00000 -0.07812 -0.08306 2.04599 A23 1.95350 -0.00168 0.00000 -0.03559 -0.04392 1.90957 A24 1.85685 -0.00155 0.00000 -0.02737 -0.02789 1.82896 A25 1.88713 0.00117 0.00000 0.01764 0.01798 1.90511 A26 1.69487 0.00537 0.00000 0.11551 0.11819 1.81306 A27 1.93446 0.00147 0.00000 0.03239 0.03161 1.96608 A28 2.12871 -0.00358 0.00000 -0.07807 -0.08299 2.04572 A29 1.85669 -0.00155 0.00000 -0.02731 -0.02782 1.82887 A30 1.95326 -0.00168 0.00000 -0.03564 -0.04395 1.90932 A31 1.86376 -0.00167 0.00000 -0.03215 -0.03059 1.83317 A32 1.92238 0.00124 0.00000 0.02510 0.02565 1.94802 A33 1.94000 -0.00062 0.00000 -0.01796 -0.02046 1.91954 A34 1.85056 0.00030 0.00000 0.00731 0.00684 1.85740 A35 1.96184 0.00009 0.00000 0.00561 0.00497 1.96681 A36 1.92251 0.00067 0.00000 0.01283 0.01370 1.93622 A37 2.11834 -0.00090 0.00000 -0.02387 -0.02289 2.09544 A38 1.94000 -0.00062 0.00000 -0.01796 -0.02045 1.91954 A39 1.86375 -0.00168 0.00000 -0.03223 -0.03067 1.83308 A40 1.92242 0.00125 0.00000 0.02515 0.02570 1.94812 A41 1.96184 0.00010 0.00000 0.00566 0.00502 1.96686 A42 1.92250 0.00067 0.00000 0.01281 0.01369 1.93619 A43 1.85053 0.00030 0.00000 0.00730 0.00683 1.85736 A44 2.11844 -0.00090 0.00000 -0.02381 -0.02284 2.09560 A45 1.90815 0.00107 0.00000 0.02071 0.02116 1.92931 A46 1.90812 0.00107 0.00000 0.02073 0.02117 1.92929 A47 1.87352 0.00072 0.00000 0.00828 0.00828 1.88180 A48 1.93124 0.00018 0.00000 0.00596 0.00546 1.93669 A49 1.90571 -0.00046 0.00000 -0.00744 -0.00719 1.89852 A50 1.93120 0.00018 0.00000 0.00596 0.00545 1.93665 A51 1.90567 -0.00046 0.00000 -0.00742 -0.00717 1.89850 A52 1.91580 -0.00016 0.00000 -0.00541 -0.00502 1.91078 A53 1.08230 0.00076 0.00000 0.01536 0.01481 1.09711 A54 1.75393 -0.00179 0.00000 -0.03365 -0.03361 1.72032 A55 1.75389 -0.00179 0.00000 -0.03370 -0.03366 1.72023 D1 -1.10647 0.00132 0.00000 0.02603 0.02608 -1.08039 D2 -3.01691 -0.00132 0.00000 -0.03329 -0.03284 -3.04974 D3 0.76244 0.00561 0.00000 0.11893 0.11733 0.87976 D4 1.79622 0.00182 0.00000 0.03863 0.03891 1.83513 D5 -0.11421 -0.00082 0.00000 -0.02069 -0.02001 -0.13422 D6 -2.61805 0.00611 0.00000 0.13154 0.13015 -2.48790 D7 0.00019 0.00000 0.00000 -0.00004 -0.00005 0.00015 D8 2.90119 0.00040 0.00000 0.01178 0.01201 2.91320 D9 -2.90099 -0.00041 0.00000 -0.01185 -0.01207 -2.91306 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 -1.21795 0.00173 0.00000 0.03268 0.03254 -1.18541 D12 0.99909 0.00086 0.00000 0.00998 0.01045 1.00954 D13 3.02777 0.00050 0.00000 0.00535 0.00558 3.03335 D14 0.89980 0.00116 0.00000 0.02633 0.02532 0.92512 D15 3.11684 0.00029 0.00000 0.00363 0.00324 3.12008 D16 -1.13766 -0.00007 0.00000 -0.00100 -0.00164 -1.13930 D17 2.95235 0.00221 0.00000 0.04358 0.04397 2.99631 D18 -1.11379 0.00135 0.00000 0.02088 0.02188 -1.09191 D19 0.91489 0.00098 0.00000 0.01625 0.01701 0.93189 D20 -0.72343 -0.00572 0.00000 -0.11596 -0.11457 -0.83799 D21 -2.86894 -0.00435 0.00000 -0.09083 -0.08981 -2.95875 D22 1.41238 -0.00442 0.00000 -0.09452 -0.09352 1.31886 D23 1.15435 -0.00291 0.00000 -0.05199 -0.05232 1.10203 D24 -0.99116 -0.00155 0.00000 -0.02686 -0.02757 -1.01872 D25 -2.99303 -0.00162 0.00000 -0.03055 -0.03128 -3.02430 D26 3.03617 0.00128 0.00000 0.03439 0.03378 3.06995 D27 0.89066 0.00264 0.00000 0.05952 0.05853 0.94919 D28 -1.11121 0.00257 0.00000 0.05583 0.05482 -1.05639 D29 1.10660 -0.00133 0.00000 -0.02611 -0.02616 1.08044 D30 -1.79591 -0.00182 0.00000 -0.03874 -0.03902 -1.83493 D31 3.01723 0.00132 0.00000 0.03332 0.03287 3.05011 D32 0.11472 0.00082 0.00000 0.02070 0.02002 0.13474 D33 -0.76286 -0.00561 0.00000 -0.11882 -0.11721 -0.88008 D34 2.61781 -0.00610 0.00000 -0.13145 -0.13007 2.48774 D35 -0.99916 -0.00087 0.00000 -0.01000 -0.01047 -1.00963 D36 1.21788 -0.00173 0.00000 -0.03264 -0.03250 1.18538 D37 -3.02787 -0.00050 0.00000 -0.00534 -0.00557 -3.03344 D38 -3.11693 -0.00029 0.00000 -0.00366 -0.00326 -3.12020 D39 -0.89989 -0.00116 0.00000 -0.02630 -0.02529 -0.92518 D40 1.13754 0.00007 0.00000 0.00100 0.00164 1.13918 D41 1.11371 -0.00135 0.00000 -0.02091 -0.02192 1.09179 D42 -2.95243 -0.00221 0.00000 -0.04355 -0.04395 -2.99638 D43 -0.91500 -0.00098 0.00000 -0.01625 -0.01702 -0.93202 D44 2.86957 0.00435 0.00000 0.09069 0.08968 2.95925 D45 -1.41174 0.00442 0.00000 0.09442 0.09343 -1.31831 D46 0.72405 0.00571 0.00000 0.11584 0.11445 0.83850 D47 0.99127 0.00155 0.00000 0.02694 0.02765 1.01892 D48 2.99315 0.00162 0.00000 0.03067 0.03139 3.02454 D49 -1.15424 0.00291 0.00000 0.05209 0.05242 -1.10183 D50 -0.89074 -0.00264 0.00000 -0.05957 -0.05858 -0.94932 D51 1.11113 -0.00257 0.00000 -0.05584 -0.05483 1.05630 D52 -3.03626 -0.00128 0.00000 -0.03443 -0.03381 -3.07007 D53 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 D54 -1.93663 -0.00589 0.00000 -0.12018 -0.11680 -2.05343 D55 2.07869 0.00150 0.00000 0.03247 0.03115 2.10984 D56 1.93599 0.00590 0.00000 0.12038 0.11699 2.05297 D57 -0.00067 0.00001 0.00000 0.00018 0.00017 -0.00051 D58 -2.26853 0.00740 0.00000 0.15283 0.14812 -2.12041 D59 -2.07852 -0.00150 0.00000 -0.03254 -0.03121 -2.10973 D60 2.26801 -0.00739 0.00000 -0.15274 -0.14803 2.11998 D61 0.00015 0.00000 0.00000 -0.00009 -0.00008 0.00007 D62 -1.92910 -0.00065 0.00000 -0.00921 -0.00886 -1.93796 D63 2.48340 -0.00700 0.00000 -0.14649 -0.14479 2.33861 D64 0.11798 0.00062 0.00000 0.01324 0.01286 0.13085 D65 1.92920 0.00065 0.00000 0.00918 0.00882 1.93802 D66 -0.11824 -0.00062 0.00000 -0.01310 -0.01273 -0.13097 D67 -2.48286 0.00700 0.00000 0.14638 0.14468 -2.33818 D68 -1.68983 0.00269 0.00000 0.06191 0.06267 -1.62716 D69 2.54353 0.00192 0.00000 0.04493 0.04473 2.58826 D70 0.44201 0.00084 0.00000 0.02126 0.02038 0.46239 D71 -0.00036 0.00000 0.00000 0.00006 0.00006 -0.00030 D72 2.08765 -0.00251 0.00000 -0.04974 -0.04916 2.03849 D73 -2.13612 -0.00162 0.00000 -0.02852 -0.02798 -2.16410 D74 -2.08837 0.00251 0.00000 0.04979 0.04921 -2.03916 D75 -0.00036 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D76 2.05905 0.00089 0.00000 0.02121 0.02117 2.08022 D77 2.13536 0.00162 0.00000 0.02857 0.02803 2.16339 D78 -2.05982 -0.00089 0.00000 -0.02123 -0.02119 -2.08101 D79 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00041 D80 -0.47938 -0.00102 0.00000 -0.02457 -0.02376 -0.50314 D81 1.20292 -0.00205 0.00000 -0.04373 -0.04316 1.15976 D82 1.69036 -0.00269 0.00000 -0.06197 -0.06272 1.62764 D83 -0.44147 -0.00084 0.00000 -0.02130 -0.02041 -0.46188 D84 -2.54296 -0.00192 0.00000 -0.04496 -0.04476 -2.58772 D85 0.47915 0.00102 0.00000 0.02458 0.02377 0.50292 D86 -1.20320 0.00205 0.00000 0.04366 0.04309 -1.16011 D87 0.19207 0.00120 0.00000 0.02421 0.02389 0.21596 D88 -1.91686 0.00042 0.00000 0.00826 0.00864 -1.90822 D89 2.25585 0.00081 0.00000 0.01602 0.01610 2.27195 D90 -0.19196 -0.00120 0.00000 -0.02427 -0.02394 -0.21591 D91 1.91699 -0.00042 0.00000 -0.00831 -0.00869 1.90830 D92 -2.25577 -0.00081 0.00000 -0.01606 -0.01614 -2.27191 D93 0.48572 0.00038 0.00000 0.00495 0.00469 0.49041 D94 1.58852 0.00075 0.00000 0.01301 0.01281 1.60133 D95 -1.58859 -0.00075 0.00000 -0.01296 -0.01276 -1.60135 D96 -0.48579 -0.00038 0.00000 -0.00490 -0.00464 -0.49043 D97 2.59020 -0.00019 0.00000 -0.00401 -0.00405 2.58615 D98 -2.59019 0.00019 0.00000 0.00404 0.00407 -2.58612 Item Value Threshold Converged? Maximum Force 0.026574 0.000450 NO RMS Force 0.003694 0.000300 NO Maximum Displacement 0.242364 0.001800 NO RMS Displacement 0.054061 0.001200 NO Predicted change in Energy=-5.997682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191545 0.270433 -0.170919 2 6 0 -2.082311 -0.364293 0.620665 3 6 0 -2.081771 2.234606 0.621201 4 6 0 -3.191379 1.600648 -0.170597 5 1 0 -3.799541 -0.310658 -0.860648 6 1 0 -3.799211 2.182241 -0.860040 7 6 0 -0.797410 0.152862 -0.131928 8 1 0 -0.843880 -0.347202 -1.103455 9 6 0 -0.797438 1.717823 -0.131446 10 1 0 -0.843442 2.218230 -1.102849 11 1 0 -2.016823 3.322756 0.557257 12 1 0 -2.017387 -1.452383 0.555947 13 6 0 -1.914604 1.708550 2.057146 14 1 0 -0.970084 2.129141 2.404338 15 1 0 -2.691947 2.100200 2.723778 16 6 0 -1.914672 0.161023 2.056763 17 1 0 -0.970087 -0.259867 2.403385 18 1 0 -2.691791 -0.230865 2.723533 19 8 0 0.403429 2.079194 0.527523 20 8 0 0.403321 -0.208983 0.526845 21 6 0 1.035369 0.934945 1.071357 22 1 0 0.971113 0.934602 2.175148 23 1 0 2.089552 0.934979 0.766130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503291 0.000000 3 C 2.391031 2.598899 0.000000 4 C 1.330215 2.391050 1.503355 0.000000 5 H 1.087683 2.268490 3.409543 2.121114 0.000000 6 H 2.121121 3.409556 2.268572 1.087678 2.492899 7 C 2.397337 1.576329 2.559384 2.797975 3.123887 8 H 2.600505 2.122874 3.342536 3.189842 2.965843 9 C 2.797900 2.559643 1.575771 2.397126 3.695821 10 H 3.189983 3.342861 2.122752 2.600636 3.897750 11 H 3.350655 3.688176 1.091960 2.207942 4.288384 12 H 2.207957 1.091945 3.688128 3.350689 2.546832 13 C 2.943302 2.527504 1.538381 2.569948 4.017924 14 H 3.875775 3.261249 2.103936 3.441474 4.961712 15 H 3.460767 3.296735 2.193446 2.979327 4.459497 16 C 2.570008 1.538323 2.527550 2.943405 3.505211 17 H 3.441386 2.103815 3.261045 3.875698 4.319989 18 H 2.979749 2.193472 3.297039 3.461216 3.752310 19 O 4.084517 3.486862 2.491816 3.693105 5.030246 20 O 3.693207 2.492245 3.486504 4.084489 4.427135 21 C 4.455516 3.407501 3.407098 4.455446 5.353552 22 H 4.824196 3.664279 3.663995 4.824155 5.790153 23 H 5.404596 4.371922 4.371495 5.404516 6.235337 6 7 8 9 10 6 H 0.000000 7 C 3.695854 0.000000 8 H 3.897604 1.093658 0.000000 9 C 3.123647 1.564961 2.282825 0.000000 10 H 2.965943 2.282663 2.565433 1.093685 0.000000 11 H 2.546844 3.465570 4.195516 2.130028 2.313601 12 H 4.288404 2.130334 2.313473 3.465687 4.195611 13 C 3.505154 2.908665 3.919434 2.457251 3.375312 14 H 4.320063 3.219960 4.295674 2.574722 3.510603 15 H 3.751868 3.941630 4.904369 3.447851 4.251349 16 C 4.018029 2.457379 3.375184 2.908625 3.919539 17 H 4.961631 2.574486 3.510198 3.219695 4.295426 18 H 4.459984 3.448127 4.251370 3.941683 4.904657 19 O 4.426978 2.363821 3.178565 1.416656 2.057215 20 O 5.030177 1.416570 2.057303 2.363843 3.178315 21 C 5.353429 2.327795 3.147266 2.327835 3.147050 22 H 5.790074 3.010215 3.960614 3.010246 3.960502 23 H 6.235192 3.122942 3.707338 3.123011 3.707056 11 12 13 14 15 11 H 0.000000 12 H 4.775139 0.000000 13 C 2.205851 3.500808 0.000000 14 H 2.435588 4.164217 1.090668 0.000000 15 H 2.577644 4.216084 1.096380 1.751482 0.000000 16 C 3.500788 2.205919 1.547527 2.210552 2.193051 17 H 4.164017 2.435562 2.210579 2.389008 2.938940 18 H 4.216225 2.577859 2.193039 2.938671 2.331065 19 O 2.721204 4.281728 2.801857 2.326256 3.795435 20 O 4.281496 2.721528 3.375134 3.298188 4.442918 21 C 3.909196 3.909514 3.205087 2.687896 4.240424 22 H 4.153145 4.153389 2.990031 2.290785 3.882991 23 H 4.754726 4.755062 4.277662 3.670302 5.296494 16 17 18 19 20 16 C 0.000000 17 H 1.090658 0.000000 18 H 1.096391 1.751457 0.000000 19 O 3.375137 3.297971 4.442884 0.000000 20 O 2.801900 2.325993 3.795476 2.288178 0.000000 21 C 3.205108 2.687699 4.240344 1.415772 1.415821 22 H 2.990016 2.290657 3.882771 2.084951 2.084965 23 H 4.277680 3.670102 5.296400 2.051626 2.051653 21 22 23 21 C 0.000000 22 H 1.105660 0.000000 23 H 1.097481 1.798954 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042630 -0.664900 -0.602988 2 6 0 -0.852238 -1.299480 0.060456 3 6 0 -0.851775 1.299419 0.060599 4 6 0 -2.042497 0.665315 -0.602856 5 1 0 -2.723505 -1.246104 -1.220778 6 1 0 -2.723237 1.246795 -1.220526 7 6 0 0.341005 -0.782378 -0.830381 8 1 0 0.186844 -1.282571 -1.790657 9 6 0 0.340951 0.782584 -0.830097 10 1 0 0.187215 1.282861 -1.790428 11 1 0 -0.794394 2.387562 -0.010308 12 1 0 -0.794856 -2.387577 -0.010941 13 6 0 -0.525983 0.773557 1.469125 14 1 0 0.451258 1.194229 1.709110 15 1 0 -1.224418 1.165267 2.217992 16 6 0 -0.526014 -0.773970 1.468949 17 1 0 0.451271 -1.194779 1.708466 18 1 0 -1.224171 -1.165798 2.218027 19 8 0 1.607614 1.144086 -0.308759 20 8 0 1.607548 -1.144092 -0.309131 21 6 0 2.296153 -0.000069 0.161595 22 1 0 2.355004 -0.000268 1.265688 23 1 0 3.309869 -0.000036 -0.258933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9978588 1.2129596 1.1108406 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 680.9890042690 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= 7.64D-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= 0.999810 0.000058 -0.019503 -0.000023 Ang= 2.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.569554854 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0090 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 -0.002761913 -0.012519759 -0.000037788 2 6 0.018891187 0.005857976 -0.007215179 3 6 0.018705294 -0.005783002 -0.007122949 4 6 -0.002727256 0.012512405 -0.000033460 5 1 -0.003375777 -0.001487157 0.004428907 6 1 -0.003372418 0.001487922 0.004427749 7 6 -0.009372107 0.002449898 0.000594695 8 1 0.009677604 0.007574292 -0.004798983 9 6 -0.009176930 -0.002508852 0.000476003 10 1 0.009645353 -0.007563818 -0.004779315 11 1 -0.008456630 0.001926296 0.004184326 12 1 -0.008465479 -0.001933572 0.004190749 13 6 -0.009714714 0.005384911 0.005009364 14 1 0.000774366 -0.001747469 0.004599532 15 1 -0.001234428 -0.000571421 -0.001983773 16 6 -0.009741034 -0.005392330 0.005028303 17 1 0.000782635 0.001747344 0.004605654 18 1 -0.001234276 0.000572393 -0.001985481 19 8 0.006699731 0.002322846 -0.000514328 20 8 0.006712535 -0.002321898 -0.000517161 21 6 -0.001366238 -0.000005398 -0.006780650 22 1 -0.001547153 0.000000117 -0.002956246 23 1 0.000657647 -0.000001723 0.001180031 ------------------------------------------------------------------- Cartesian Forces: Max 0.018891187 RMS 0.006032429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008869970 RMS 0.002720698 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.79D-02 DEPred=-6.00D-02 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0017D+00 Trust test= 6.32D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00110 0.00175 0.00425 0.00491 Eigenvalues --- 0.01201 0.01357 0.01388 0.01426 0.01593 Eigenvalues --- 0.01830 0.02004 0.02035 0.02116 0.02221 Eigenvalues --- 0.02646 0.02997 0.03081 0.03232 0.03664 Eigenvalues --- 0.04070 0.04392 0.04498 0.04781 0.05068 Eigenvalues --- 0.05122 0.05722 0.05865 0.06392 0.06731 Eigenvalues --- 0.07074 0.08529 0.08881 0.09313 0.11131 Eigenvalues --- 0.11868 0.12330 0.12428 0.15340 0.16328 Eigenvalues --- 0.18293 0.18626 0.23240 0.24054 0.26841 Eigenvalues --- 0.27468 0.29608 0.29913 0.30698 0.32100 Eigenvalues --- 0.32441 0.32879 0.34363 0.35296 0.35324 Eigenvalues --- 0.35458 0.35531 0.36460 0.38192 0.38366 Eigenvalues --- 0.41027 0.41602 0.43898 RFO step: Lambda=-2.08070624D-02 EMin= 8.62575190D-04 Quartic linear search produced a step of 0.06993. Iteration 1 RMS(Cart)= 0.06332575 RMS(Int)= 0.00387972 Iteration 2 RMS(Cart)= 0.00389211 RMS(Int)= 0.00201704 Iteration 3 RMS(Cart)= 0.00001803 RMS(Int)= 0.00201700 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00201700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84081 0.00005 0.00584 0.01457 0.02100 2.86181 R2 2.51374 0.00887 -0.00186 0.04295 0.04253 2.55627 R3 2.05542 -0.00013 -0.00005 -0.00073 -0.00078 2.05465 R4 2.97883 0.00834 -0.03736 0.03383 -0.00468 2.97415 R5 2.06348 0.00118 0.00029 0.00502 0.00531 2.06878 R6 2.90701 0.00256 0.00173 0.02212 0.02352 2.93053 R7 2.84093 0.00003 0.00584 0.01442 0.02085 2.86178 R8 2.97777 0.00845 -0.03732 0.03740 -0.00105 2.97673 R9 2.06351 0.00117 0.00029 0.00500 0.00530 2.06880 R10 2.90712 0.00255 0.00174 0.02198 0.02334 2.93046 R11 2.05541 -0.00013 -0.00005 -0.00072 -0.00077 2.05465 R12 2.06671 0.00039 0.00114 0.01050 0.01164 2.07835 R13 2.95735 -0.00420 0.00904 -0.00162 0.00644 2.96379 R14 2.67693 0.00343 0.00197 0.01569 0.01747 2.69439 R15 2.06677 0.00038 0.00114 0.01044 0.01158 2.07835 R16 2.67709 0.00341 0.00197 0.01544 0.01721 2.69430 R17 2.06106 0.00165 -0.00021 0.00650 0.00623 2.06730 R18 2.07186 -0.00053 -0.00027 -0.00487 -0.00514 2.06672 R19 2.92440 0.00081 -0.00051 0.00488 0.00326 2.92767 R20 4.32896 0.00082 -0.00308 0.01188 0.00990 4.33885 R21 2.06105 0.00164 -0.00021 0.00648 0.00622 2.06726 R22 2.07188 -0.00054 -0.00027 -0.00489 -0.00516 2.06671 R23 4.32871 0.00079 -0.00309 0.01085 0.00889 4.33760 R24 2.67542 -0.00107 -0.00050 -0.00535 -0.00629 2.66913 R25 2.67551 -0.00107 -0.00050 -0.00540 -0.00636 2.66916 R26 2.08939 0.00281 0.00061 0.00794 0.00950 2.09889 R27 2.07394 0.00030 -0.00001 -0.00015 -0.00016 2.07378 A1 2.00645 -0.00118 -0.00204 -0.01236 -0.01595 1.99050 A2 2.11858 0.00004 0.00090 0.01003 0.01107 2.12965 A3 2.13468 0.00138 0.00130 0.01294 0.01445 2.14913 A4 1.78394 0.00435 0.00197 0.06437 0.06921 1.85314 A5 2.01905 -0.00189 -0.00228 -0.03508 -0.04668 1.97238 A6 2.01286 -0.00416 -0.00321 -0.07342 -0.08275 1.93010 A7 1.82364 0.00315 0.00323 0.07676 0.08118 1.90481 A8 1.81816 0.00158 0.00544 0.04840 0.05554 1.87370 A9 1.97048 -0.00086 -0.00177 -0.03492 -0.04489 1.92559 A10 1.78413 0.00433 0.00196 0.06374 0.06854 1.85267 A11 2.01893 -0.00189 -0.00228 -0.03495 -0.04648 1.97244 A12 2.01265 -0.00415 -0.00321 -0.07313 -0.08242 1.93024 A13 1.82385 0.00316 0.00324 0.07711 0.08152 1.90537 A14 1.81844 0.00156 0.00543 0.04782 0.05495 1.87339 A15 1.97030 -0.00086 -0.00178 -0.03479 -0.04470 1.92559 A16 2.00635 -0.00118 -0.00204 -0.01223 -0.01582 1.99053 A17 2.13470 0.00138 0.00130 0.01291 0.01441 2.14911 A18 2.11862 0.00004 0.00090 0.00999 0.01104 2.12966 A19 1.81262 0.00703 0.00827 0.13791 0.14883 1.96145 A20 1.90489 0.00029 0.00127 -0.00494 -0.00445 1.90044 A21 1.96610 -0.00121 0.00221 -0.00392 -0.00240 1.96370 A22 2.04599 -0.00519 -0.00581 -0.09535 -0.10357 1.94242 A23 1.90957 -0.00184 -0.00307 -0.03699 -0.04586 1.86371 A24 1.82896 0.00071 -0.00195 0.00093 -0.00099 1.82797 A25 1.90511 0.00026 0.00126 -0.00568 -0.00518 1.89992 A26 1.81306 0.00702 0.00826 0.13734 0.14819 1.96124 A27 1.96608 -0.00121 0.00221 -0.00398 -0.00246 1.96362 A28 2.04572 -0.00518 -0.00580 -0.09470 -0.10283 1.94289 A29 1.82887 0.00072 -0.00195 0.00125 -0.00067 1.82820 A30 1.90932 -0.00184 -0.00307 -0.03666 -0.04543 1.86389 A31 1.83317 -0.00042 -0.00214 0.00561 0.00423 1.83740 A32 1.94802 -0.00012 0.00179 -0.01010 -0.00803 1.93999 A33 1.91954 0.00005 -0.00143 -0.00514 -0.00760 1.91195 A34 1.85740 0.00102 0.00048 0.01458 0.01536 1.87276 A35 1.96681 -0.00080 0.00035 -0.00852 -0.00883 1.95798 A36 1.93622 0.00024 0.00096 0.00380 0.00502 1.94124 A37 2.09544 0.00026 -0.00160 -0.01810 -0.02116 2.07429 A38 1.91954 0.00005 -0.00143 -0.00514 -0.00757 1.91198 A39 1.83308 -0.00042 -0.00214 0.00539 0.00400 1.83708 A40 1.94812 -0.00011 0.00180 -0.00997 -0.00791 1.94022 A41 1.96686 -0.00079 0.00035 -0.00845 -0.00879 1.95807 A42 1.93619 0.00024 0.00096 0.00381 0.00503 1.94122 A43 1.85736 0.00101 0.00048 0.01459 0.01538 1.87274 A44 2.09560 0.00026 -0.00160 -0.01782 -0.02088 2.07472 A45 1.92931 -0.00187 0.00148 -0.01303 -0.01204 1.91726 A46 1.92929 -0.00187 0.00148 -0.01293 -0.01194 1.91735 A47 1.88180 0.00189 0.00058 0.01311 0.01353 1.89533 A48 1.93669 -0.00051 0.00038 -0.00706 -0.00663 1.93007 A49 1.89852 -0.00052 -0.00050 0.00032 -0.00015 1.89837 A50 1.93665 -0.00051 0.00038 -0.00700 -0.00659 1.93006 A51 1.89850 -0.00052 -0.00050 0.00038 -0.00008 1.89842 A52 1.91078 0.00019 -0.00035 0.00061 0.00022 1.91100 A53 1.09711 -0.00048 0.00104 -0.00927 -0.00955 1.08756 A54 1.72032 0.00288 -0.00235 0.06811 0.06645 1.78676 A55 1.72023 0.00287 -0.00235 0.06785 0.06618 1.78642 D1 -1.08039 0.00253 0.00182 0.02853 0.03087 -1.04952 D2 -3.04974 -0.00307 -0.00230 -0.08714 -0.08732 -3.13706 D3 0.87976 0.00524 0.00820 0.09316 0.09794 0.97771 D4 1.83513 0.00385 0.00272 0.08035 0.08375 1.91888 D5 -0.13422 -0.00175 -0.00140 -0.03532 -0.03444 -0.16866 D6 -2.48790 0.00656 0.00910 0.14498 0.15082 -2.33708 D7 0.00015 -0.00001 0.00000 -0.00031 -0.00033 -0.00019 D8 2.91320 0.00113 0.00084 0.05182 0.05292 2.96612 D9 -2.91306 -0.00114 -0.00084 -0.05221 -0.05333 -2.96639 D10 -0.00001 0.00000 0.00000 -0.00007 -0.00008 -0.00009 D11 -1.18541 0.00065 0.00228 0.01499 0.01659 -1.16883 D12 1.00954 -0.00114 0.00073 -0.01817 -0.01805 0.99149 D13 3.03335 -0.00080 0.00039 -0.02246 -0.02348 3.00988 D14 0.92512 0.00172 0.00177 0.03503 0.03718 0.96230 D15 3.12008 -0.00007 0.00023 0.00187 0.00254 3.12262 D16 -1.13930 0.00026 -0.00011 -0.00242 -0.00288 -1.14218 D17 2.99631 0.00280 0.00307 0.04985 0.05314 3.04945 D18 -1.09191 0.00101 0.00153 0.01669 0.01850 -1.07341 D19 0.93189 0.00134 0.00119 0.01240 0.01308 0.94497 D20 -0.83799 -0.00544 -0.00801 -0.08998 -0.09521 -0.93320 D21 -2.95875 -0.00428 -0.00628 -0.08032 -0.08306 -3.04181 D22 1.31886 -0.00518 -0.00654 -0.09575 -0.09960 1.21926 D23 1.10203 -0.00118 -0.00366 -0.01704 -0.02084 1.08120 D24 -1.01872 -0.00001 -0.00193 -0.00738 -0.00868 -1.02741 D25 -3.02430 -0.00092 -0.00219 -0.02281 -0.02522 -3.04952 D26 3.06995 0.00304 0.00236 0.08475 0.08507 -3.12817 D27 0.94919 0.00420 0.00409 0.09440 0.09722 1.04641 D28 -1.05639 0.00329 0.00383 0.07898 0.08068 -0.97571 D29 1.08044 -0.00255 -0.00183 -0.02889 -0.03122 1.04921 D30 -1.83493 -0.00387 -0.00273 -0.08095 -0.08435 -1.91928 D31 3.05011 0.00306 0.00230 0.08687 0.08707 3.13717 D32 0.13474 0.00174 0.00140 0.03480 0.03394 0.16868 D33 -0.88008 -0.00522 -0.00820 -0.09255 -0.09736 -0.97744 D34 2.48774 -0.00655 -0.00910 -0.14461 -0.15049 2.33725 D35 -1.00963 0.00113 -0.00073 0.01825 0.01819 -0.99145 D36 1.18538 -0.00065 -0.00227 -0.01484 -0.01644 1.16895 D37 -3.03344 0.00080 -0.00039 0.02265 0.02370 -3.00974 D38 -3.12020 0.00007 -0.00023 -0.00184 -0.00249 -3.12269 D39 -0.92518 -0.00172 -0.00177 -0.03494 -0.03711 -0.96229 D40 1.13918 -0.00026 0.00011 0.00255 0.00302 1.14220 D41 1.09179 -0.00101 -0.00153 -0.01675 -0.01858 1.07321 D42 -2.99638 -0.00279 -0.00307 -0.04984 -0.05320 -3.04958 D43 -0.93202 -0.00134 -0.00119 -0.01235 -0.01306 -0.94508 D44 2.95925 0.00427 0.00627 0.07968 0.08245 3.04170 D45 -1.31831 0.00517 0.00653 0.09515 0.09903 -1.21928 D46 0.83850 0.00543 0.00800 0.08928 0.09454 0.93304 D47 1.01892 0.00002 0.00193 0.00774 0.00905 1.02797 D48 3.02454 0.00093 0.00220 0.02321 0.02563 3.05018 D49 -1.10183 0.00119 0.00367 0.01734 0.02114 -1.08069 D50 -0.94932 -0.00419 -0.00410 -0.09418 -0.09701 -1.04633 D51 1.05630 -0.00329 -0.00383 -0.07870 -0.08043 0.97587 D52 -3.07007 -0.00303 -0.00236 -0.08458 -0.08492 3.12820 D53 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D54 -2.05343 -0.00594 -0.00817 -0.11219 -0.11778 -2.17121 D55 2.10984 -0.00089 0.00218 -0.00690 -0.00590 2.10394 D56 2.05297 0.00595 0.00818 0.11311 0.11866 2.17164 D57 -0.00051 0.00002 0.00001 0.00092 0.00088 0.00037 D58 -2.12041 0.00506 0.01036 0.10621 0.11275 -2.00766 D59 -2.10973 0.00088 -0.00218 0.00665 0.00566 -2.10407 D60 2.11998 -0.00505 -0.01035 -0.10555 -0.11213 2.00785 D61 0.00007 -0.00001 -0.00001 -0.00026 -0.00025 -0.00018 D62 -1.93796 0.00079 -0.00062 0.03287 0.03312 -1.90484 D63 2.33861 -0.00600 -0.01013 -0.11144 -0.12008 2.21853 D64 0.13085 0.00093 0.00090 0.02542 0.02590 0.15674 D65 1.93802 -0.00080 0.00062 -0.03315 -0.03340 1.90463 D66 -0.13097 -0.00091 -0.00089 -0.02498 -0.02546 -0.15643 D67 -2.33818 0.00599 0.01012 0.11062 0.11924 -2.21895 D68 -1.62716 0.00235 0.00438 0.07410 0.07912 -1.54804 D69 2.58826 0.00221 0.00313 0.07614 0.07899 2.66725 D70 0.46239 0.00171 0.00143 0.06675 0.06777 0.53016 D71 -0.00030 0.00001 0.00000 0.00037 0.00038 0.00008 D72 2.03849 -0.00097 -0.00344 -0.00148 -0.00487 2.03361 D73 -2.16410 -0.00005 -0.00196 0.01409 0.01230 -2.15180 D74 -2.03916 0.00099 0.00344 0.00200 0.00539 -2.03377 D75 -0.00037 0.00000 0.00000 0.00014 0.00014 -0.00024 D76 2.08022 0.00093 0.00148 0.01571 0.01731 2.09754 D77 2.16339 0.00006 0.00196 -0.01351 -0.01172 2.15167 D78 -2.08101 -0.00093 -0.00148 -0.01536 -0.01698 -2.09798 D79 -0.00041 0.00000 0.00000 0.00020 0.00020 -0.00021 D80 -0.50314 -0.00200 -0.00166 -0.07427 -0.07580 -0.57894 D81 1.15976 -0.00025 -0.00302 -0.03278 -0.03526 1.12449 D82 1.62764 -0.00236 -0.00439 -0.07463 -0.07965 1.54799 D83 -0.46188 -0.00172 -0.00143 -0.06718 -0.06822 -0.53010 D84 -2.58772 -0.00222 -0.00313 -0.07663 -0.07949 -2.66721 D85 0.50292 0.00200 0.00166 0.07446 0.07599 0.57891 D86 -1.16011 0.00024 0.00301 0.03254 0.03503 -1.12509 D87 0.21596 0.00177 0.00167 0.04379 0.04537 0.26133 D88 -1.90822 0.00150 0.00060 0.04826 0.04886 -1.85937 D89 2.27195 0.00192 0.00113 0.05168 0.05276 2.32471 D90 -0.21591 -0.00178 -0.00167 -0.04399 -0.04557 -0.26147 D91 1.90830 -0.00150 -0.00061 -0.04850 -0.04908 1.85922 D92 -2.27191 -0.00192 -0.00113 -0.05183 -0.05292 -2.32482 D93 0.49041 0.00083 0.00033 0.00212 0.00157 0.49199 D94 1.60133 0.00088 0.00090 0.00541 0.00705 1.60838 D95 -1.60135 -0.00087 -0.00089 -0.00509 -0.00672 -1.60807 D96 -0.49043 -0.00082 -0.00032 -0.00179 -0.00124 -0.49167 D97 2.58615 -0.00002 -0.00028 -0.00154 -0.00263 2.58352 D98 -2.58612 0.00003 0.00028 0.00175 0.00285 -2.58327 Item Value Threshold Converged? Maximum Force 0.008870 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.296428 0.001800 NO RMS Displacement 0.064596 0.001200 NO Predicted change in Energy=-1.738880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.220472 0.259205 -0.121387 2 6 0 -2.034661 -0.358029 0.590154 3 6 0 -2.035016 2.228940 0.591137 4 6 0 -3.220573 1.611923 -0.120980 5 1 0 -3.907325 -0.335003 -0.719141 6 1 0 -3.907470 2.206370 -0.718447 7 6 0 -0.753791 0.151008 -0.169630 8 1 0 -0.687047 -0.248344 -1.192205 9 6 0 -0.753222 1.719376 -0.169556 10 1 0 -0.686579 2.119255 -1.191929 11 1 0 -2.049776 3.323518 0.577455 12 1 0 -2.049240 -1.452590 0.575702 13 6 0 -1.943913 1.709583 2.049468 14 1 0 -1.011205 2.122582 2.444755 15 1 0 -2.759750 2.105218 2.661004 16 6 0 -1.943769 0.160328 2.048897 17 1 0 -1.010943 -0.252879 2.443638 18 1 0 -2.759411 -0.235884 2.660316 19 8 0 0.455464 2.081862 0.494135 20 8 0 0.454867 -0.212114 0.493865 21 6 0 1.054805 0.934658 1.059569 22 1 0 0.933342 0.934557 2.163593 23 1 0 2.123149 0.934443 0.808719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514403 0.000000 3 C 2.406835 2.586970 0.000000 4 C 1.352718 2.406826 1.514386 0.000000 5 H 1.087272 2.285094 3.434556 2.149406 0.000000 6 H 2.149395 3.434530 2.285083 1.087272 2.541373 7 C 2.469523 1.573854 2.556972 2.867343 3.237737 8 H 2.796872 2.237162 3.336804 3.320673 3.255992 9 C 2.867358 2.556337 1.575215 2.470168 3.804061 10 H 3.320611 3.336178 2.238222 2.797400 4.076777 11 H 3.353941 3.681600 1.094763 2.188180 4.303071 12 H 2.188140 1.094753 3.681590 3.353897 2.525489 13 C 2.906167 2.532361 1.550730 2.519969 3.962387 14 H 3.864986 3.261969 2.120236 3.424190 4.943427 15 H 3.370716 3.298751 2.196565 2.862714 4.324001 16 C 2.519897 1.550770 2.532301 2.906153 3.429714 17 H 3.423974 2.120013 3.261888 3.864869 4.289399 18 H 2.862789 2.196760 3.298728 3.370855 3.570471 19 O 4.148910 3.487551 2.496704 3.756656 5.132953 20 O 3.756167 2.495659 3.488227 4.148977 4.529371 21 C 4.486523 3.381744 3.382542 4.486785 5.422046 22 H 4.788674 3.599379 3.599888 4.788853 5.775292 23 H 5.465832 4.359545 4.360435 5.466140 6.349209 6 7 8 9 10 6 H 0.000000 7 C 3.804129 0.000000 8 H 4.076909 1.099816 0.000000 9 C 3.238476 1.568368 2.218583 0.000000 10 H 3.256672 2.218920 2.367599 1.099814 0.000000 11 H 2.525551 3.507497 4.212710 2.193707 2.537573 12 H 4.303001 2.192084 2.535995 3.506628 4.211821 13 C 3.429826 2.961409 3.990192 2.518315 3.500768 14 H 4.289664 3.284566 4.353601 2.657772 3.651146 15 H 3.570460 3.981871 4.968155 3.491002 4.375309 16 C 3.962399 2.517538 3.500158 2.961346 3.990097 17 H 4.943334 2.656769 3.650244 3.284051 4.353111 18 H 4.324197 3.490099 4.374558 3.981960 4.968209 19 O 4.530017 2.372989 3.094985 1.425765 2.036781 20 O 5.133104 1.425812 2.036691 2.372817 3.095171 21 C 5.422432 2.322942 3.082860 2.322820 3.083007 22 H 5.775563 2.984007 3.909769 2.983961 3.909883 23 H 6.349677 3.138108 3.646900 3.137937 3.647046 11 12 13 14 15 11 H 0.000000 12 H 4.776108 0.000000 13 C 2.186966 3.490332 0.000000 14 H 2.451058 4.165661 1.093967 0.000000 15 H 2.515849 4.184651 1.093660 1.761951 0.000000 16 C 3.490294 2.186992 1.549255 2.208352 2.196154 17 H 4.165625 2.450827 2.208406 2.375461 2.943839 18 H 4.184642 2.516015 2.196135 2.943646 2.341102 19 O 2.797300 4.332729 2.883517 2.440839 3.877302 20 O 4.333696 2.795717 3.444847 3.377299 4.516667 21 C 3.946836 3.945653 3.251572 2.756502 4.299492 22 H 4.137870 4.137108 2.981994 2.296022 3.905994 23 H 4.813987 4.812593 4.322186 3.729941 5.352043 16 17 18 19 20 16 C 0.000000 17 H 1.093949 0.000000 18 H 1.093658 1.761924 0.000000 19 O 3.444691 3.376674 4.516603 0.000000 20 O 2.882758 2.439647 3.876295 2.293976 0.000000 21 C 3.251124 2.755578 4.298930 1.412445 1.412457 22 H 2.981669 2.295359 3.905520 2.081290 2.081294 23 H 4.321703 3.728971 5.351398 2.048586 2.048631 21 22 23 21 C 0.000000 22 H 1.110686 0.000000 23 H 1.097398 1.803143 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053643 -0.676862 -0.627477 2 6 0 -0.821627 -1.293402 0.001356 3 6 0 -0.822661 1.293567 0.000968 4 6 0 -2.054107 0.675856 -0.627792 5 1 0 -2.779720 -1.271575 -1.176376 6 1 0 -2.780551 1.269797 -1.177041 7 6 0 0.403945 -0.784467 -0.844797 8 1 0 0.400484 -1.184371 -1.869326 9 6 0 0.404065 0.783901 -0.845606 10 1 0 0.400287 1.183227 -1.870358 11 1 0 -0.838641 2.388134 -0.012258 12 1 0 -0.836848 -2.387974 -0.011473 13 6 0 -0.631562 0.775045 1.449891 14 1 0 0.325951 1.188498 1.780028 15 1 0 -1.403630 1.170816 2.115750 16 6 0 -0.631010 -0.774210 1.450146 17 1 0 0.326821 -1.186963 1.780174 18 1 0 -1.402663 -1.170286 2.116301 19 8 0 1.655337 1.147060 -0.266607 20 8 0 1.655385 -1.146916 -0.265601 21 6 0 2.292393 0.000322 0.256989 22 1 0 2.246967 0.000805 1.366746 23 1 0 3.341007 0.000235 -0.066572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9998142 1.1845423 1.0867244 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 676.5047922367 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= 7.72D-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= 0.999819 0.000219 0.019028 -0.000102 Ang= 2.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580470745 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0094 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 0.005575882 0.013909683 -0.004166516 2 6 0.001173008 -0.001626053 -0.006630013 3 6 0.001530354 0.001438217 -0.006859189 4 6 0.005591892 -0.013900740 -0.004141440 5 1 -0.002399695 -0.000792678 0.004056684 6 1 -0.002406002 0.000791487 0.004062788 7 6 -0.002833206 0.006119172 0.003442798 8 1 -0.004601596 -0.000818003 0.004321218 9 6 -0.003231865 -0.005853734 0.003731277 10 1 -0.004599813 0.000798794 0.004330917 11 1 -0.000801214 -0.000259255 -0.000250796 12 1 -0.000856122 0.000234927 -0.000208681 13 6 0.003892057 0.001777057 -0.002429256 14 1 -0.000911077 -0.001879690 0.004908612 15 1 -0.001263552 0.000906443 -0.002100431 16 6 0.003895052 -0.001789644 -0.002409569 17 1 -0.000906936 0.001889172 0.004938444 18 1 -0.001268505 -0.000912913 -0.002119900 19 8 0.001245308 0.000185909 -0.000380314 20 8 0.001296499 -0.000205310 -0.000353546 21 6 0.001311420 -0.000009984 0.002296067 22 1 0.000116918 0.000002015 -0.005174389 23 1 0.000451193 -0.000004873 0.001135235 ------------------------------------------------------------------- Cartesian Forces: Max 0.013909683 RMS 0.003779532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011144774 RMS 0.001683060 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.09D-02 DEPred=-1.74D-02 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 2.4000D+00 2.1280D+00 Trust test= 6.28D-01 RLast= 7.09D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00110 0.00174 0.00420 0.00495 Eigenvalues --- 0.01269 0.01340 0.01415 0.01423 0.01633 Eigenvalues --- 0.01809 0.02005 0.02106 0.02121 0.02635 Eigenvalues --- 0.02752 0.03070 0.03200 0.03498 0.03651 Eigenvalues --- 0.03997 0.04410 0.04459 0.04767 0.04972 Eigenvalues --- 0.05001 0.05718 0.05850 0.06374 0.06678 Eigenvalues --- 0.06956 0.08742 0.08963 0.10622 0.11034 Eigenvalues --- 0.11784 0.12222 0.12318 0.15215 0.16254 Eigenvalues --- 0.18277 0.18564 0.23254 0.23945 0.26790 Eigenvalues --- 0.27408 0.29566 0.30035 0.30644 0.32049 Eigenvalues --- 0.32438 0.32884 0.34274 0.35290 0.35324 Eigenvalues --- 0.35446 0.35521 0.36554 0.38192 0.38462 Eigenvalues --- 0.40856 0.41604 0.44820 RFO step: Lambda=-7.31383109D-03 EMin= 8.65696150D-04 Quartic linear search produced a step of -0.04521. Iteration 1 RMS(Cart)= 0.03421117 RMS(Int)= 0.00185666 Iteration 2 RMS(Cart)= 0.00171113 RMS(Int)= 0.00082047 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00082046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 -0.00165 -0.00095 0.01083 0.01008 2.87189 R2 2.55627 -0.01114 -0.00192 -0.02688 -0.02828 2.52798 R3 2.05465 -0.00028 0.00004 -0.00061 -0.00058 2.05407 R4 2.97415 -0.00788 0.00021 -0.09305 -0.09338 2.88078 R5 2.06878 -0.00022 -0.00024 0.00129 0.00105 2.06984 R6 2.93053 -0.00141 -0.00106 0.01070 0.00981 2.94034 R7 2.86178 -0.00164 -0.00094 0.01138 0.01066 2.87244 R8 2.97673 -0.00827 0.00005 -0.11121 -0.11175 2.86498 R9 2.06880 -0.00025 -0.00024 0.00125 0.00101 2.06982 R10 2.93046 -0.00139 -0.00106 0.01157 0.01069 2.94114 R11 2.05465 -0.00028 0.00003 -0.00064 -0.00060 2.05404 R12 2.07835 -0.00400 -0.00053 -0.00931 -0.00983 2.06852 R13 2.96379 -0.00358 -0.00029 0.00758 0.00748 2.97127 R14 2.69439 0.00207 -0.00079 0.00630 0.00494 2.69933 R15 2.07835 -0.00401 -0.00052 -0.00922 -0.00974 2.06860 R16 2.69430 0.00206 -0.00078 0.00721 0.00585 2.70016 R17 2.06730 0.00005 -0.00028 0.00278 0.00281 2.07011 R18 2.06672 0.00010 0.00023 0.00002 0.00025 2.06697 R19 2.92767 -0.00020 -0.00015 0.00268 0.00137 2.92904 R20 4.33885 -0.00011 -0.00045 0.03444 0.03506 4.37392 R21 2.06726 0.00010 -0.00028 0.00280 0.00285 2.07012 R22 2.06671 0.00009 0.00023 0.00009 0.00032 2.06703 R23 4.33760 -0.00006 -0.00040 0.03930 0.03991 4.37751 R24 2.66913 0.00025 0.00028 -0.00240 -0.00294 2.66619 R25 2.66916 0.00019 0.00029 -0.00208 -0.00258 2.66657 R26 2.09889 -0.00232 -0.00043 -0.00542 -0.00612 2.09277 R27 2.07378 0.00018 0.00001 -0.00167 -0.00166 2.07212 A1 1.99050 0.00134 0.00072 0.00064 0.00083 1.99133 A2 2.12965 -0.00096 -0.00050 -0.00053 -0.00289 2.12677 A3 2.14913 -0.00008 -0.00065 0.01565 0.01317 2.16230 A4 1.85314 -0.00062 -0.00313 0.01295 0.01018 1.86332 A5 1.97238 0.00036 0.00211 -0.02609 -0.02495 1.94742 A6 1.93010 -0.00011 0.00374 -0.03943 -0.03629 1.89381 A7 1.90481 0.00128 -0.00367 0.05790 0.05411 1.95892 A8 1.87370 -0.00056 -0.00251 0.02417 0.02214 1.89584 A9 1.92559 -0.00038 0.00203 -0.02335 -0.02286 1.90273 A10 1.85267 -0.00057 -0.00310 0.01652 0.01382 1.86649 A11 1.97244 0.00037 0.00210 -0.02693 -0.02595 1.94649 A12 1.93024 -0.00015 0.00373 -0.04117 -0.03812 1.89212 A13 1.90537 0.00121 -0.00369 0.05493 0.05115 1.95653 A14 1.87339 -0.00051 -0.00248 0.02717 0.02521 1.89859 A15 1.92559 -0.00036 0.00202 -0.02402 -0.02363 1.90196 A16 1.99053 0.00137 0.00072 0.00012 0.00037 1.99090 A17 2.14911 -0.00009 -0.00065 0.01578 0.01334 2.16245 A18 2.12966 -0.00098 -0.00050 -0.00038 -0.00270 2.12695 A19 1.96145 -0.00336 -0.00673 -0.05537 -0.06187 1.89958 A20 1.90044 0.00056 0.00020 0.00600 0.00619 1.90663 A21 1.96370 0.00097 0.00011 0.03466 0.03414 1.99784 A22 1.94242 0.00092 0.00468 0.01305 0.01745 1.95987 A23 1.86371 0.00090 0.00207 0.00763 0.01041 1.87413 A24 1.82797 0.00031 0.00004 -0.00138 -0.00159 1.82638 A25 1.89992 0.00064 0.00023 0.00915 0.00933 1.90926 A26 1.96124 -0.00338 -0.00670 -0.05251 -0.05900 1.90224 A27 1.96362 0.00098 0.00011 0.03489 0.03435 1.99797 A28 1.94289 0.00088 0.00465 0.00978 0.01431 1.95719 A29 1.82820 0.00026 0.00003 -0.00278 -0.00304 1.82516 A30 1.86389 0.00091 0.00205 0.00557 0.00836 1.87225 A31 1.83740 0.00159 -0.00019 0.03986 0.04172 1.87912 A32 1.93999 -0.00129 0.00036 -0.02769 -0.02820 1.91180 A33 1.91195 -0.00076 0.00034 -0.00452 -0.00429 1.90766 A34 1.87276 0.00007 -0.00069 0.00171 0.00171 1.87447 A35 1.95798 0.00006 0.00040 -0.00960 -0.01176 1.94622 A36 1.94124 0.00038 -0.00023 0.00153 0.00192 1.94316 A37 2.07429 -0.00073 0.00096 -0.04087 -0.04298 2.03131 A38 1.91198 -0.00078 0.00034 -0.00488 -0.00470 1.90728 A39 1.83708 0.00163 -0.00018 0.04060 0.04253 1.87961 A40 1.94022 -0.00132 0.00036 -0.02792 -0.02844 1.91178 A41 1.95807 0.00004 0.00040 -0.00955 -0.01169 1.94638 A42 1.94122 0.00041 -0.00023 0.00154 0.00196 1.94317 A43 1.87274 0.00008 -0.00070 0.00153 0.00148 1.87421 A44 2.07472 -0.00075 0.00094 -0.04212 -0.04408 2.03064 A45 1.91726 0.00017 0.00054 -0.00826 -0.00849 1.90877 A46 1.91735 0.00014 0.00054 -0.00880 -0.00905 1.90830 A47 1.89533 -0.00091 -0.00061 0.00245 0.00170 1.89703 A48 1.93007 -0.00014 0.00030 -0.00515 -0.00478 1.92529 A49 1.89837 0.00074 0.00001 0.00369 0.00358 1.90195 A50 1.93006 -0.00011 0.00030 -0.00513 -0.00469 1.92537 A51 1.89842 0.00071 0.00000 0.00337 0.00323 1.90165 A52 1.91100 -0.00027 -0.00001 0.00105 0.00117 1.91217 A53 1.08756 0.00004 0.00043 -0.01886 -0.02139 1.06617 A54 1.78676 -0.00015 -0.00300 0.06631 0.06441 1.85118 A55 1.78642 -0.00012 -0.00299 0.06765 0.06573 1.85215 D1 -1.04952 0.00117 -0.00140 0.02078 0.01946 -1.03006 D2 -3.13706 -0.00021 0.00395 -0.04385 -0.03917 3.10695 D3 0.97771 0.00010 -0.00443 0.03661 0.03262 1.01032 D4 1.91888 0.00301 -0.00379 0.11968 0.11544 2.03432 D5 -0.16866 0.00163 0.00156 0.05505 0.05681 -0.11185 D6 -2.33708 0.00194 -0.00682 0.13551 0.12860 -2.20848 D7 -0.00019 0.00002 0.00002 0.00153 0.00156 0.00138 D8 2.96612 0.00178 -0.00239 0.09841 0.09647 3.06259 D9 -2.96639 -0.00175 0.00241 -0.09678 -0.09481 -3.06121 D10 -0.00009 0.00002 0.00000 0.00010 0.00009 0.00000 D11 -1.16883 -0.00089 -0.00075 0.00309 0.00188 -1.16695 D12 0.99149 -0.00161 0.00082 -0.01389 -0.01291 0.97858 D13 3.00988 -0.00032 0.00106 0.00822 0.00966 3.01954 D14 0.96230 -0.00010 -0.00168 0.01195 0.00973 0.97204 D15 3.12262 -0.00083 -0.00011 -0.00503 -0.00506 3.11756 D16 -1.14218 0.00046 0.00013 0.01707 0.01752 -1.12466 D17 3.04945 -0.00016 -0.00240 0.03018 0.02775 3.07720 D18 -1.07341 -0.00089 -0.00084 0.01320 0.01296 -1.06046 D19 0.94497 0.00040 -0.00059 0.03530 0.03553 0.98050 D20 -0.93320 0.00110 0.00430 -0.03039 -0.02644 -0.95965 D21 -3.04181 0.00053 0.00376 -0.03987 -0.03489 -3.07670 D22 1.21926 0.00017 0.00450 -0.05081 -0.04584 1.17342 D23 1.08120 -0.00002 0.00094 -0.02202 -0.02145 1.05975 D24 -1.02741 -0.00058 0.00039 -0.03150 -0.02989 -1.05730 D25 -3.04952 -0.00094 0.00114 -0.04243 -0.04085 -3.09037 D26 -3.12817 0.00099 -0.00385 0.04903 0.04429 -3.08388 D27 1.04641 0.00042 -0.00440 0.03955 0.03584 1.08225 D28 -0.97571 0.00006 -0.00365 0.02861 0.02489 -0.95082 D29 1.04921 -0.00112 0.00141 -0.01859 -0.01730 1.03191 D30 -1.91928 -0.00296 0.00381 -0.11608 -0.11184 -2.03112 D31 3.13717 0.00021 -0.00394 0.04423 0.03949 -3.10653 D32 0.16868 -0.00163 -0.00153 -0.05325 -0.05506 0.11362 D33 -0.97744 -0.00011 0.00440 -0.03911 -0.03507 -1.01251 D34 2.33725 -0.00195 0.00680 -0.13659 -0.12962 2.20764 D35 -0.99145 0.00162 -0.00082 0.01329 0.01230 -0.97915 D36 1.16895 0.00089 0.00074 -0.00360 -0.00251 1.16643 D37 -3.00974 0.00033 -0.00107 -0.00916 -0.01071 -3.02045 D38 -3.12269 0.00084 0.00011 0.00500 0.00506 -3.11763 D39 -0.96229 0.00011 0.00168 -0.01188 -0.00976 -0.97205 D40 1.14220 -0.00045 -0.00014 -0.01745 -0.01796 1.12425 D41 1.07321 0.00089 0.00084 -0.01251 -0.01220 1.06101 D42 -3.04958 0.00017 0.00241 -0.02940 -0.02702 -3.07659 D43 -0.94508 -0.00039 0.00059 -0.03497 -0.03522 -0.98029 D44 3.04170 -0.00049 -0.00373 0.04274 0.03768 3.07938 D45 -1.21928 -0.00015 -0.00448 0.05357 0.04858 -1.17070 D46 0.93304 -0.00107 -0.00427 0.03355 0.02956 0.96260 D47 1.02797 0.00056 -0.00041 0.02933 0.02769 1.05567 D48 3.05018 0.00090 -0.00116 0.04016 0.03859 3.08877 D49 -1.08069 -0.00003 -0.00096 0.02014 0.01957 -1.06111 D50 -1.04633 -0.00038 0.00439 -0.03954 -0.03586 -1.08219 D51 0.97587 -0.00005 0.00364 -0.02871 -0.02496 0.95091 D52 3.12820 -0.00097 0.00384 -0.04873 -0.04398 3.08421 D53 0.00005 -0.00001 0.00000 -0.00021 -0.00021 -0.00016 D54 -2.17121 0.00324 0.00532 0.05342 0.05849 -2.11272 D55 2.10394 0.00161 0.00027 0.04380 0.04349 2.14743 D56 2.17164 -0.00325 -0.00536 -0.05748 -0.06263 2.10900 D57 0.00037 -0.00001 -0.00004 -0.00385 -0.00393 -0.00356 D58 -2.00766 -0.00163 -0.00510 -0.01347 -0.01893 -2.02659 D59 -2.10407 -0.00160 -0.00026 -0.04313 -0.04283 -2.14690 D60 2.00785 0.00165 0.00507 0.01050 0.01587 2.02372 D61 -0.00018 0.00002 0.00001 0.00087 0.00087 0.00069 D62 -1.90484 -0.00124 -0.00150 0.01201 0.01030 -1.89454 D63 2.21853 0.00173 0.00543 0.05412 0.05930 2.27783 D64 0.15674 0.00012 -0.00117 0.03639 0.03521 0.19195 D65 1.90463 0.00128 0.00151 -0.01046 -0.00880 1.89582 D66 -0.15643 -0.00016 0.00115 -0.03788 -0.03672 -0.19315 D67 -2.21895 -0.00171 -0.00539 -0.05027 -0.05550 -2.27444 D68 -1.54804 0.00108 -0.00358 0.09664 0.09198 -1.45606 D69 2.66725 0.00174 -0.00357 0.10769 0.10249 2.76974 D70 0.53016 0.00118 -0.00306 0.11065 0.10629 0.63645 D71 0.00008 -0.00003 -0.00002 -0.00185 -0.00187 -0.00179 D72 2.03361 0.00151 0.00022 0.03949 0.04065 2.07426 D73 -2.15180 0.00192 -0.00056 0.03596 0.03590 -2.11590 D74 -2.03377 -0.00155 -0.00024 -0.04248 -0.04361 -2.07738 D75 -0.00024 -0.00001 -0.00001 -0.00113 -0.00109 -0.00133 D76 2.09754 0.00040 -0.00078 -0.00466 -0.00584 2.09170 D77 2.15167 -0.00194 0.00053 -0.03914 -0.03909 2.11258 D78 -2.09798 -0.00040 0.00077 0.00221 0.00343 -2.09456 D79 -0.00021 0.00001 -0.00001 -0.00132 -0.00132 -0.00153 D80 -0.57894 -0.00130 0.00343 -0.12131 -0.11716 -0.69610 D81 1.12449 -0.00136 0.00159 -0.08025 -0.07792 1.04657 D82 1.54799 -0.00107 0.00360 -0.09383 -0.08908 1.45891 D83 -0.53010 -0.00116 0.00308 -0.10790 -0.10344 -0.63354 D84 -2.66721 -0.00174 0.00359 -0.10486 -0.09957 -2.76678 D85 0.57891 0.00129 -0.00344 0.12008 0.11594 0.69485 D86 -1.12509 0.00140 -0.00158 0.08120 0.07889 -1.04620 D87 0.26133 0.00006 -0.00205 0.06387 0.06225 0.32358 D88 -1.85937 0.00087 -0.00221 0.07185 0.06991 -1.78945 D89 2.32471 0.00082 -0.00239 0.07138 0.06914 2.39385 D90 -0.26147 -0.00004 0.00206 -0.06317 -0.06152 -0.32300 D91 1.85922 -0.00087 0.00222 -0.07116 -0.06924 1.78998 D92 -2.32482 -0.00082 0.00239 -0.07088 -0.06863 -2.39345 D93 0.49199 -0.00067 -0.00007 -0.00209 -0.00198 0.49001 D94 1.60838 -0.00067 -0.00032 -0.00323 -0.00372 1.60466 D95 -1.60807 0.00064 0.00030 0.00157 0.00203 -1.60604 D96 -0.49167 0.00064 0.00006 0.00042 0.00029 -0.49139 D97 2.58352 -0.00001 0.00012 -0.00008 0.00021 2.58373 D98 -2.58327 -0.00001 -0.00013 -0.00122 -0.00153 -2.58480 Item Value Threshold Converged? Maximum Force 0.011145 0.000450 NO RMS Force 0.001683 0.000300 NO Maximum Displacement 0.146933 0.001800 NO RMS Displacement 0.034769 0.001200 NO Predicted change in Energy=-4.968387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185411 0.266446 -0.129328 2 6 0 -1.986594 -0.355267 0.567747 3 6 0 -1.982435 2.222861 0.566395 4 6 0 -3.183990 1.604198 -0.129311 5 1 0 -3.927958 -0.338865 -0.642865 6 1 0 -3.925167 2.211221 -0.642773 7 6 0 -0.745071 0.149884 -0.158452 8 1 0 -0.735420 -0.263954 -1.171774 9 6 0 -0.747312 1.722209 -0.156320 10 1 0 -0.735219 2.136128 -1.169632 11 1 0 -2.041028 3.316572 0.573073 12 1 0 -2.046832 -1.448900 0.574201 13 6 0 -1.946412 1.709033 2.035074 14 1 0 -1.042213 2.110359 2.505582 15 1 0 -2.804864 2.107711 2.583251 16 6 0 -1.947332 0.159052 2.035724 17 1 0 -1.043038 -0.243117 2.505342 18 1 0 -2.805440 -0.238173 2.585563 19 8 0 0.488388 2.082677 0.463966 20 8 0 0.490459 -0.210322 0.461320 21 6 0 1.074104 0.936162 1.041065 22 1 0 0.917339 0.934842 2.137361 23 1 0 2.148909 0.937226 0.823926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519738 0.000000 3 C 2.399737 2.578132 0.000000 4 C 1.337752 2.399822 1.520028 0.000000 5 H 1.086967 2.287956 3.436541 2.143063 0.000000 6 H 2.143132 3.436609 2.288325 1.086952 2.550088 7 C 2.443296 1.524441 2.520657 2.839754 3.256424 8 H 2.714861 2.144692 3.280324 3.251494 3.236920 9 C 2.839771 2.525074 1.516080 2.439683 3.821160 10 H 3.252903 3.285037 2.139359 2.713244 4.073899 11 H 3.332603 3.672246 1.095299 2.175300 4.289665 12 H 2.175713 1.095310 3.672334 3.333086 2.500412 13 C 2.881113 2.532982 1.556386 2.495426 3.910469 14 H 3.864721 3.275115 2.158037 3.433085 4.923307 15 H 3.300478 3.286044 2.181137 2.784825 4.201773 16 C 2.496362 1.555964 2.533667 2.881865 3.368329 17 H 3.433789 2.158044 3.274604 3.864925 4.271199 18 H 2.787410 2.180780 3.288019 3.302752 3.419493 19 O 4.140953 3.475612 2.476916 3.750638 5.156846 20 O 3.753425 2.483572 3.470825 4.140399 4.556112 21 C 4.467864 3.355547 3.350125 4.466253 5.429727 22 H 4.734679 3.544135 3.540568 4.733575 5.729650 23 H 5.460184 4.340340 4.334419 5.458326 6.380297 6 7 8 9 10 6 H 0.000000 7 C 3.820562 0.000000 8 H 4.071955 1.094612 0.000000 9 C 3.251851 1.572329 2.230725 0.000000 10 H 3.234036 2.228844 2.400083 1.094658 0.000000 11 H 2.500013 3.498935 4.191571 2.178923 2.477015 12 H 4.290181 2.188029 2.484416 3.504047 4.196868 13 C 3.367274 2.947155 3.955130 2.498044 3.452468 14 H 4.270099 3.320969 4.387987 2.706169 3.688104 15 H 3.416581 3.948768 4.899756 3.447808 4.285833 16 C 3.911212 2.501984 3.454809 2.947637 3.956305 17 H 4.923523 2.709065 3.690020 3.321808 4.388735 18 H 4.204221 3.453306 4.289898 3.949292 4.901490 19 O 4.552018 2.375819 3.111275 1.428862 2.041744 20 O 5.155643 1.428426 2.042707 2.376601 3.109359 21 C 5.427136 2.316565 3.100212 2.317144 3.098508 22 H 5.727840 2.941177 3.888328 2.941425 3.887189 23 H 6.377199 3.155962 3.707426 3.156766 3.705379 11 12 13 14 15 11 H 0.000000 12 H 4.765475 0.000000 13 C 2.174990 3.480915 0.000000 14 H 2.487403 4.172268 1.095454 0.000000 15 H 2.466901 4.154561 1.093793 1.764364 0.000000 16 C 3.481100 2.175192 1.549981 2.201729 2.198277 17 H 4.171454 2.488137 2.201846 2.353476 2.938791 18 H 4.155797 2.467169 2.198312 2.937852 2.345886 19 O 2.816442 4.348739 2.921685 2.551804 3.916313 20 O 4.342798 2.825715 3.478357 3.451616 4.553573 21 C 3.948343 3.955594 3.272446 2.828842 4.335581 22 H 4.107501 4.112420 2.968317 2.314578 3.928007 23 H 4.824913 4.833239 4.339841 3.793081 5.385641 16 17 18 19 20 16 C 0.000000 17 H 1.095459 0.000000 18 H 1.093828 1.764234 0.000000 19 O 3.479007 3.452796 4.553770 0.000000 20 O 2.925408 2.555527 3.921242 2.293001 0.000000 21 C 3.274496 2.831447 4.337672 1.410887 1.411089 22 H 2.969599 2.316478 3.928859 2.074071 2.074304 23 H 4.342027 3.795904 5.387996 2.049136 2.049098 21 22 23 21 C 0.000000 22 H 1.107448 0.000000 23 H 1.096520 1.800522 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029908 -0.665598 -0.651317 2 6 0 -0.794027 -1.289603 -0.024566 3 6 0 -0.787226 1.288519 -0.022104 4 6 0 -2.027074 0.672150 -0.649280 5 1 0 -2.801113 -1.269355 -1.122718 6 1 0 -2.795625 1.280724 -1.118781 7 6 0 0.404696 -0.784471 -0.819441 8 1 0 0.356234 -1.196668 -1.832318 9 6 0 0.404243 0.787851 -0.814716 10 1 0 0.359094 1.203406 -1.826423 11 1 0 -0.844187 2.382273 -0.010385 12 1 0 -0.854956 -2.383186 -0.016411 13 6 0 -0.668234 0.772266 1.441337 14 1 0 0.261698 1.171952 1.860260 15 1 0 -1.493680 1.170881 2.038100 16 6 0 -0.670754 -0.777712 1.439605 17 1 0 0.258372 -1.181518 1.856373 18 1 0 -1.496604 -1.175003 2.036758 19 8 0 1.673617 1.146114 -0.265185 20 8 0 1.673110 -1.146878 -0.271546 21 6 0 2.290009 -0.001904 0.275849 22 1 0 2.195878 -0.004857 1.379285 23 1 0 3.350717 -0.001525 -0.002097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0156838 1.1895785 1.0884261 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 678.3803968103 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= 7.19D-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= 0.999982 -0.001142 0.005884 0.000545 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.582920552 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0091 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 0.004115374 -0.000388904 -0.002598122 2 6 -0.014716909 -0.005445341 0.010823305 3 6 -0.017932362 0.007040590 0.012786293 4 6 0.004211254 0.000288162 -0.002844358 5 1 -0.001116776 -0.000448174 0.002334466 6 1 -0.001083506 0.000462593 0.002317304 7 6 0.006907223 0.006836721 -0.007034122 8 1 0.002050725 0.001657281 -0.000817190 9 6 0.010170581 -0.008708354 -0.009221649 10 1 0.001938163 -0.001549300 -0.000851250 11 1 0.002876931 -0.000133691 -0.002434674 12 1 0.003126298 0.000233449 -0.002623806 13 6 0.001552089 0.000527033 -0.000761010 14 1 -0.001299304 -0.000325946 0.001514496 15 1 -0.000201239 0.000194251 -0.000169351 16 6 0.001385863 -0.000498509 -0.000860793 17 1 -0.001261392 0.000326298 0.001456968 18 1 -0.000208967 -0.000172468 -0.000126842 19 8 -0.000886906 0.000572352 -0.001061594 20 8 -0.001105190 -0.000449307 -0.001183714 21 6 0.000267539 -0.000004691 0.003678396 22 1 0.000908113 -0.000023457 -0.002739435 23 1 0.000302397 0.000009411 0.000416682 ------------------------------------------------------------------- Cartesian Forces: Max 0.017932362 RMS 0.004594637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014490931 RMS 0.001641406 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.45D-03 DEPred=-4.97D-03 R= 4.93D-01 Trust test= 4.93D-01 RLast= 5.81D-01 DXMaxT set to 2.13D+00 ITU= 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00109 0.00174 0.00414 0.00543 Eigenvalues --- 0.01155 0.01335 0.01382 0.01414 0.01755 Eigenvalues --- 0.01802 0.02003 0.02102 0.02492 0.02633 Eigenvalues --- 0.02736 0.03065 0.03200 0.03648 0.03968 Eigenvalues --- 0.03988 0.04350 0.04456 0.04773 0.04925 Eigenvalues --- 0.04952 0.05713 0.05830 0.06363 0.06661 Eigenvalues --- 0.06783 0.08656 0.08980 0.10957 0.11589 Eigenvalues --- 0.12041 0.12291 0.14973 0.15109 0.17813 Eigenvalues --- 0.18464 0.18615 0.23109 0.23857 0.26926 Eigenvalues --- 0.27287 0.29537 0.30053 0.30557 0.32108 Eigenvalues --- 0.32435 0.32911 0.34270 0.35285 0.35311 Eigenvalues --- 0.35439 0.35500 0.36428 0.38191 0.38358 Eigenvalues --- 0.40726 0.41438 0.43507 RFO step: Lambda=-4.01348120D-03 EMin= 8.71238784D-04 Quartic linear search produced a step of -0.25948. Iteration 1 RMS(Cart)= 0.02309448 RMS(Int)= 0.00065220 Iteration 2 RMS(Cart)= 0.00060680 RMS(Int)= 0.00023501 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00023501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87189 -0.00171 -0.00262 -0.00921 -0.01198 2.85991 R2 2.52798 0.00186 0.00734 -0.01341 -0.00587 2.52212 R3 2.05407 -0.00009 0.00015 -0.00075 -0.00060 2.05347 R4 2.88078 0.01152 0.02423 -0.01188 0.01206 2.89284 R5 2.06984 -0.00042 -0.00027 -0.00238 -0.00265 2.06718 R6 2.94034 0.00027 -0.00255 0.00471 0.00208 2.94242 R7 2.87244 -0.00190 -0.00277 -0.01423 -0.01668 2.85576 R8 2.86498 0.01449 0.02900 0.14131 0.17026 3.03523 R9 2.06982 -0.00030 -0.00026 -0.00249 -0.00275 2.06707 R10 2.94114 0.00007 -0.00277 -0.00407 -0.00669 2.93445 R11 2.05404 -0.00010 0.00016 -0.00042 -0.00026 2.05378 R12 2.06852 0.00015 0.00255 -0.00749 -0.00493 2.06358 R13 2.97127 -0.00527 -0.00194 -0.02721 -0.02949 2.94178 R14 2.69933 -0.00078 -0.00128 0.00160 0.00016 2.69950 R15 2.06860 0.00022 0.00253 -0.00871 -0.00618 2.06242 R16 2.70016 -0.00085 -0.00152 -0.00625 -0.00771 2.69245 R17 2.07011 -0.00009 -0.00073 0.00171 0.00107 2.07118 R18 2.06697 0.00014 -0.00007 0.00191 0.00185 2.06882 R19 2.92904 0.00123 -0.00036 0.00779 0.00748 2.93652 R20 4.37392 0.00129 -0.00910 0.05800 0.04885 4.42276 R21 2.07012 -0.00034 -0.00074 0.00224 0.00143 2.07154 R22 2.06703 0.00016 -0.00008 0.00117 0.00109 2.06812 R23 4.37751 0.00081 -0.01036 0.01810 0.00800 4.38551 R24 2.66619 0.00057 0.00076 0.00184 0.00273 2.66892 R25 2.66657 0.00087 0.00067 -0.00332 -0.00281 2.66376 R26 2.09277 -0.00104 0.00159 -0.01226 -0.01063 2.08215 R27 2.07212 0.00021 0.00043 -0.00045 -0.00002 2.07211 A1 1.99133 0.00064 -0.00021 0.00824 0.00813 1.99946 A2 2.12677 -0.00074 0.00075 -0.00838 -0.00807 2.11870 A3 2.16230 0.00017 -0.00342 0.00649 0.00263 2.16494 A4 1.86332 -0.00021 -0.00264 -0.00196 -0.00459 1.85873 A5 1.94742 0.00088 0.00647 0.01245 0.01891 1.96634 A6 1.89381 -0.00033 0.00942 -0.01382 -0.00455 1.88926 A7 1.95892 -0.00147 -0.01404 -0.03260 -0.04677 1.91216 A8 1.89584 -0.00012 -0.00574 0.01720 0.01156 1.90740 A9 1.90273 0.00122 0.00593 0.01878 0.02530 1.92803 A10 1.86649 -0.00063 -0.00359 -0.03248 -0.03606 1.83043 A11 1.94649 0.00087 0.00673 0.02396 0.02961 1.97610 A12 1.89212 0.00003 0.00989 0.00399 0.01326 1.90538 A13 1.95653 -0.00096 -0.01327 -0.01514 -0.02797 1.92856 A14 1.89859 -0.00052 -0.00654 -0.01150 -0.01805 1.88055 A15 1.90196 0.00118 0.00613 0.02995 0.03572 1.93769 A16 1.99090 0.00043 -0.00009 0.01328 0.01338 2.00427 A17 2.16245 0.00027 -0.00346 0.00500 0.00052 2.16297 A18 2.12695 -0.00063 0.00070 -0.01070 -0.01102 2.11594 A19 1.89958 0.00223 0.01605 -0.01266 0.00350 1.90308 A20 1.90663 0.00028 -0.00161 0.01604 0.01433 1.92097 A21 1.99784 -0.00198 -0.00886 0.00742 -0.00151 1.99633 A22 1.95987 -0.00159 -0.00453 -0.00638 -0.01085 1.94903 A23 1.87413 0.00005 -0.00270 -0.00286 -0.00573 1.86840 A24 1.82638 0.00081 0.00041 -0.00153 -0.00093 1.82546 A25 1.90926 -0.00033 -0.00242 -0.00939 -0.01185 1.89740 A26 1.90224 0.00240 0.01531 -0.04396 -0.02855 1.87369 A27 1.99797 -0.00207 -0.00891 0.00790 -0.00084 1.99712 A28 1.95719 -0.00136 -0.00371 0.02134 0.01730 1.97450 A29 1.82516 0.00121 0.00079 0.01027 0.01105 1.83622 A30 1.87225 -0.00002 -0.00217 0.01796 0.01539 1.88764 A31 1.87912 0.00057 -0.01083 0.04922 0.03843 1.91755 A32 1.91180 -0.00047 0.00732 -0.02980 -0.02249 1.88930 A33 1.90766 0.00026 0.00111 0.00284 0.00396 1.91162 A34 1.87447 0.00005 -0.00044 -0.00475 -0.00519 1.86928 A35 1.94622 -0.00049 0.00305 -0.01147 -0.00886 1.93736 A36 1.94316 0.00009 -0.00050 -0.00493 -0.00540 1.93776 A37 2.03131 0.00025 0.01115 -0.04176 -0.03005 2.00126 A38 1.90728 0.00040 0.00122 0.00635 0.00771 1.91498 A39 1.87961 0.00025 -0.01104 0.04589 0.03484 1.91446 A40 1.91178 -0.00024 0.00738 -0.03053 -0.02319 1.88859 A41 1.94638 -0.00030 0.00303 -0.01445 -0.01198 1.93440 A42 1.94317 -0.00008 -0.00051 -0.00454 -0.00508 1.93809 A43 1.87421 -0.00003 -0.00038 -0.00178 -0.00190 1.87231 A44 2.03064 0.00035 0.01144 -0.03394 -0.02304 2.00760 A45 1.90877 -0.00074 0.00220 -0.01340 -0.01120 1.89757 A46 1.90830 -0.00060 0.00235 -0.00848 -0.00628 1.90202 A47 1.89703 -0.00102 -0.00044 -0.00279 -0.00316 1.89387 A48 1.92529 0.00084 0.00124 -0.00180 -0.00052 1.92478 A49 1.90195 -0.00005 -0.00093 0.00281 0.00189 1.90384 A50 1.92537 0.00059 0.00122 -0.00213 -0.00107 1.92431 A51 1.90165 0.00014 -0.00084 0.00526 0.00446 1.90611 A52 1.91217 -0.00051 -0.00030 -0.00120 -0.00152 1.91066 A53 1.06617 -0.00041 0.00555 -0.02105 -0.01598 1.05019 A54 1.85118 0.00171 -0.01671 0.06852 0.05182 1.90300 A55 1.85215 0.00150 -0.01706 0.06251 0.04567 1.89782 D1 -1.03006 -0.00020 -0.00505 -0.00934 -0.01458 -1.04464 D2 3.10695 0.00122 0.01016 0.02470 0.03487 -3.14137 D3 1.01032 -0.00062 -0.00846 0.00275 -0.00578 1.00454 D4 2.03432 0.00076 -0.02996 0.07892 0.04880 2.08312 D5 -0.11185 0.00219 -0.01474 0.11295 0.09824 -0.01361 D6 -2.20848 0.00035 -0.03337 0.09100 0.05760 -2.15088 D7 0.00138 -0.00015 -0.00041 -0.01527 -0.01568 -0.01430 D8 3.06259 0.00083 -0.02503 0.08965 0.06487 3.12745 D9 -3.06121 -0.00109 0.02460 -0.10483 -0.08043 3.14154 D10 0.00000 -0.00011 -0.00002 0.00009 0.00011 0.00011 D11 -1.16695 -0.00004 -0.00049 0.00617 0.00559 -1.16136 D12 0.97858 -0.00040 0.00335 0.00039 0.00358 0.98216 D13 3.01954 -0.00041 -0.00251 0.01411 0.01139 3.03093 D14 0.97204 0.00001 -0.00253 0.00019 -0.00202 0.97002 D15 3.11756 -0.00035 0.00131 -0.00559 -0.00403 3.11353 D16 -1.12466 -0.00037 -0.00455 0.00813 0.00378 -1.12088 D17 3.07720 0.00053 -0.00720 0.01465 0.00751 3.08471 D18 -1.06046 0.00017 -0.00336 0.00887 0.00550 -1.05496 D19 0.98050 0.00015 -0.00922 0.02259 0.01331 0.99381 D20 -0.95965 0.00067 0.00686 -0.00295 0.00391 -0.95574 D21 -3.07670 0.00065 0.00905 -0.01685 -0.00789 -3.08459 D22 1.17342 0.00068 0.01190 -0.02395 -0.01211 1.16131 D23 1.05975 0.00018 0.00557 -0.00347 0.00218 1.06193 D24 -1.05730 0.00016 0.00776 -0.01738 -0.00962 -1.06692 D25 -3.09037 0.00019 0.01060 -0.02448 -0.01384 -3.10421 D26 -3.08388 -0.00094 -0.01149 -0.02106 -0.03234 -3.11622 D27 1.08225 -0.00096 -0.00930 -0.03497 -0.04414 1.03811 D28 -0.95082 -0.00094 -0.00646 -0.04206 -0.04836 -0.99918 D29 1.03191 -0.00021 0.00449 -0.00690 -0.00223 1.02969 D30 -2.03112 -0.00120 0.02902 -0.11021 -0.08094 -2.11206 D31 -3.10653 -0.00128 -0.01025 -0.03253 -0.04303 3.13362 D32 0.11362 -0.00227 0.01429 -0.13583 -0.12175 -0.00813 D33 -1.01251 0.00073 0.00910 0.02176 0.03105 -0.98146 D34 2.20764 -0.00026 0.03363 -0.08155 -0.04766 2.15998 D35 -0.97915 0.00034 -0.00319 0.00909 0.00569 -0.97345 D36 1.16643 -0.00001 0.00065 0.00127 0.00181 1.16824 D37 -3.02045 0.00034 0.00278 -0.00237 0.00042 -3.02003 D38 -3.11763 0.00028 -0.00131 0.01062 0.00905 -3.10859 D39 -0.97205 -0.00007 0.00253 0.00280 0.00516 -0.96689 D40 1.12425 0.00028 0.00466 -0.00084 0.00377 1.12802 D41 1.06101 -0.00023 0.00317 -0.00954 -0.00611 1.05490 D42 -3.07659 -0.00059 0.00701 -0.01736 -0.01000 -3.08659 D43 -0.98029 -0.00024 0.00914 -0.02100 -0.01138 -0.99168 D44 3.07938 -0.00099 -0.00978 -0.01170 -0.02129 3.05809 D45 -1.17070 -0.00087 -0.01261 -0.00589 -0.01863 -1.18933 D46 0.96260 -0.00089 -0.00767 -0.02918 -0.03687 0.92573 D47 1.05567 0.00003 -0.00719 0.03078 0.02377 1.07944 D48 3.08877 0.00015 -0.01001 0.03659 0.02643 3.11520 D49 -1.06111 0.00013 -0.00508 0.01330 0.00819 -1.05293 D50 -1.08219 0.00080 0.00930 0.03790 0.04762 -1.03457 D51 0.95091 0.00092 0.00648 0.04371 0.05028 1.00119 D52 3.08421 0.00090 0.01141 0.02042 0.03204 3.11625 D53 -0.00016 0.00004 0.00006 -0.00109 -0.00114 -0.00130 D54 -2.11272 -0.00187 -0.01518 0.04689 0.03181 -2.08092 D55 2.14743 -0.00188 -0.01129 0.00929 -0.00210 2.14534 D56 2.10900 0.00201 0.01625 -0.01022 0.00597 2.11497 D57 -0.00356 0.00010 0.00102 0.03776 0.03891 0.03535 D58 -2.02659 0.00008 0.00491 0.00016 0.00501 -2.02158 D59 -2.14690 0.00176 0.01111 -0.01765 -0.00659 -2.15349 D60 2.02372 -0.00015 -0.00412 0.03033 0.02635 2.05007 D61 0.00069 -0.00016 -0.00023 -0.00727 -0.00755 -0.00686 D62 -1.89454 0.00096 -0.00267 0.00891 0.00650 -1.88804 D63 2.27783 -0.00064 -0.01539 0.02231 0.00711 2.28495 D64 0.19195 0.00075 -0.00914 0.03179 0.02272 0.21467 D65 1.89582 -0.00124 0.00228 -0.01930 -0.01714 1.87869 D66 -0.19315 -0.00049 0.00953 -0.01904 -0.00947 -0.20262 D67 -2.27444 0.00047 0.01440 -0.05719 -0.04294 -2.31738 D68 -1.45606 0.00000 -0.02387 0.04202 0.01780 -1.43827 D69 2.76974 0.00023 -0.02660 0.05372 0.02689 2.79663 D70 0.63645 0.00039 -0.02758 0.07008 0.04228 0.67873 D71 -0.00179 0.00025 0.00049 0.01910 0.01949 0.01769 D72 2.07426 0.00063 -0.01055 0.07115 0.06034 2.13460 D73 -2.11590 0.00033 -0.00931 0.05601 0.04659 -2.06931 D74 -2.07738 -0.00032 0.01132 -0.03667 -0.02540 -2.10278 D75 -0.00133 0.00006 0.00028 0.01539 0.01545 0.01412 D76 2.09170 -0.00024 0.00152 0.00025 0.00170 2.09340 D77 2.11258 -0.00010 0.01014 -0.01951 -0.00937 2.10320 D78 -2.09456 0.00028 -0.00089 0.03254 0.03148 -2.06308 D79 -0.00153 -0.00002 0.00034 0.01740 0.01774 0.01620 D80 -0.69610 -0.00056 0.03040 -0.09005 -0.05983 -0.75593 D81 1.04657 0.00022 0.02022 -0.05671 -0.03658 1.01000 D82 1.45891 -0.00013 0.02311 -0.07489 -0.05181 1.40711 D83 -0.63354 -0.00061 0.02684 -0.10338 -0.07657 -0.71011 D84 -2.76678 -0.00029 0.02584 -0.08762 -0.06180 -2.82858 D85 0.69485 0.00064 -0.03008 0.10460 0.07446 0.76931 D86 -1.04620 -0.00050 -0.02047 0.06126 0.04082 -1.00538 D87 0.32358 0.00066 -0.01615 0.03959 0.02332 0.34690 D88 -1.78945 0.00006 -0.01814 0.04510 0.02695 -1.76250 D89 2.39385 0.00021 -0.01794 0.04591 0.02794 2.42179 D90 -0.32300 -0.00081 0.01596 -0.04569 -0.02963 -0.35263 D91 1.78998 -0.00006 0.01797 -0.05099 -0.03292 1.75706 D92 -2.39345 -0.00024 0.01781 -0.05047 -0.03264 -2.42609 D93 0.49001 -0.00015 0.00051 0.00146 0.00178 0.49179 D94 1.60466 0.00000 0.00097 0.00279 0.00389 1.60855 D95 -1.60604 0.00020 -0.00053 0.00746 0.00672 -1.59932 D96 -0.49139 0.00035 -0.00007 0.00879 0.00883 -0.48256 D97 2.58373 -0.00001 -0.00005 0.00305 0.00284 2.58657 D98 -2.58480 0.00013 0.00040 0.00438 0.00495 -2.57985 Item Value Threshold Converged? Maximum Force 0.014491 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.088091 0.001800 NO RMS Displacement 0.023233 0.001200 NO Predicted change in Energy=-2.782820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.169395 0.268914 -0.132466 2 6 0 -1.978831 -0.350900 0.566645 3 6 0 -2.016288 2.247293 0.585663 4 6 0 -3.181223 1.603506 -0.130018 5 1 0 -3.932575 -0.345315 -0.602669 6 1 0 -3.956354 2.204144 -0.598599 7 6 0 -0.733322 0.151270 -0.168168 8 1 0 -0.726129 -0.260552 -1.179512 9 6 0 -0.712150 1.707795 -0.181128 10 1 0 -0.729255 2.128422 -1.188058 11 1 0 -2.048090 3.340475 0.564784 12 1 0 -2.000216 -1.444403 0.546013 13 6 0 -1.959604 1.719449 2.044941 14 1 0 -1.069637 2.113149 2.549143 15 1 0 -2.831531 2.105021 2.583087 16 6 0 -1.952658 0.165553 2.035331 17 1 0 -1.065206 -0.223522 2.547910 18 1 0 -2.829233 -0.234576 2.554206 19 8 0 0.522783 2.069878 0.430298 20 8 0 0.502600 -0.220355 0.444240 21 6 0 1.085685 0.921636 1.029766 22 1 0 0.902213 0.929111 2.116182 23 1 0 2.165877 0.911991 0.841542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513397 0.000000 3 C 2.399865 2.598533 0.000000 4 C 1.334647 2.398080 1.511203 0.000000 5 H 1.086652 2.276938 3.435973 2.141456 0.000000 6 H 2.140490 3.434624 2.273366 1.086813 2.549573 7 C 2.439174 1.530823 2.570520 2.846518 3.266590 8 H 2.710386 2.150928 3.327107 3.256322 3.259023 9 C 2.847947 2.530192 1.606176 2.471803 3.842408 10 H 3.244431 3.284428 2.194691 2.721605 4.089416 11 H 3.343347 3.692025 1.093844 2.187190 4.301079 12 H 2.182377 1.093906 3.691944 3.337895 2.502294 13 C 2.882489 2.544027 1.552844 2.497247 3.894317 14 H 3.873140 3.290664 2.183895 3.449121 4.916746 15 H 3.295401 3.290088 2.162074 2.781140 4.167192 16 C 2.488067 1.557064 2.537564 2.875034 3.337680 17 H 3.443039 2.185484 3.295435 3.871286 4.261782 18 H 2.754527 2.164974 3.270431 3.272232 3.345966 19 O 4.146367 3.483796 2.549999 3.775065 5.172079 20 O 3.749069 2.487875 3.529034 4.150516 4.558773 21 C 4.458984 3.350386 3.402473 4.473985 5.427057 22 H 4.697901 3.512821 3.549329 4.708999 5.691353 23 H 5.461444 4.341551 4.397614 5.478467 6.392002 6 7 8 9 10 6 H 0.000000 7 C 3.845451 0.000000 8 H 4.104454 1.092001 0.000000 9 C 3.308399 1.556723 2.207115 0.000000 10 H 3.281366 2.224707 2.388991 1.091388 0.000000 11 H 2.507225 3.526593 4.213970 2.237580 2.506163 12 H 4.295172 2.158992 2.449946 3.481982 4.169823 13 C 3.348170 2.976710 3.979819 2.551795 3.483288 14 H 4.271966 3.368361 4.433433 2.783251 3.752701 15 H 3.376118 3.973540 4.917906 3.505773 4.317597 16 C 3.886932 2.518411 3.467154 2.971542 3.967343 17 H 4.914551 2.761827 3.742996 3.361886 4.427410 18 H 4.142214 3.457317 4.285367 3.966976 4.898797 19 O 4.597752 2.370025 3.095509 1.424783 2.046974 20 O 5.181503 1.428513 2.036654 2.363147 3.114260 21 C 5.451472 2.310258 3.092110 2.305758 3.109514 22 H 5.709765 2.915178 3.863728 2.913786 3.875310 23 H 6.420699 3.162841 3.717958 3.156295 3.739086 11 12 13 14 15 11 H 0.000000 12 H 4.785154 0.000000 13 C 2.196911 3.501199 0.000000 14 H 2.530095 4.187444 1.096021 0.000000 15 H 2.492724 4.176023 1.094771 1.762239 0.000000 16 C 3.500250 2.193693 1.553941 2.199287 2.198634 17 H 4.195345 2.524358 2.197285 2.336676 2.922884 18 H 4.165210 2.486723 2.198595 2.933943 2.339777 19 O 2.870869 4.327711 2.981965 2.650882 3.985869 20 O 4.381787 2.787963 3.519592 3.513942 4.593306 21 C 3.985917 3.918538 3.307698 2.893721 4.376960 22 H 4.114098 4.064861 2.969799 2.340426 3.942284 23 H 4.871514 4.795442 4.372614 3.850615 5.424977 16 17 18 19 20 16 C 0.000000 17 H 1.096214 0.000000 18 H 1.094403 1.764072 0.000000 19 O 3.511466 3.502238 4.588846 0.000000 20 O 2.951065 2.623633 3.943763 2.290365 0.000000 21 C 3.288518 2.870972 4.357445 1.412331 1.409600 22 H 2.956323 2.320710 3.933157 2.070632 2.067935 23 H 4.352543 3.826353 5.403606 2.051726 2.050987 21 22 23 21 C 0.000000 22 H 1.101825 0.000000 23 H 1.096511 1.794950 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.000488 -0.699869 -0.669302 2 6 0 -0.776410 -1.294111 -0.006823 3 6 0 -0.840828 1.303460 -0.035889 4 6 0 -2.026463 0.634335 -0.691843 5 1 0 -2.775227 -1.330678 -1.096704 6 1 0 -2.826054 1.218016 -1.140322 7 6 0 0.433336 -0.794041 -0.800461 8 1 0 0.404547 -1.225404 -1.803239 9 6 0 0.437346 0.762070 -0.843953 10 1 0 0.375565 1.162801 -1.857228 11 1 0 -0.885114 2.395659 -0.076327 12 1 0 -0.786920 -2.387967 -0.005716 13 6 0 -0.720297 0.804745 1.429744 14 1 0 0.184833 1.216998 1.890231 15 1 0 -1.574114 1.192074 1.994985 16 6 0 -0.697143 -0.748898 1.449510 17 1 0 0.214169 -1.119095 1.933400 18 1 0 -1.547981 -1.147504 2.010675 19 8 0 1.691766 1.148220 -0.289585 20 8 0 1.696619 -1.141394 -0.231155 21 6 0 2.290384 0.017514 0.308613 22 1 0 2.150361 0.044344 1.401174 23 1 0 3.362242 0.014907 0.077420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0020467 1.1753331 1.0792245 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 675.8972428605 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= 7.49D-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= 0.999900 0.010935 0.007518 -0.004839 Ang= 1.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583261658 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0092 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 0.000272730 -0.005564107 -0.000747150 2 6 -0.004380850 -0.002843519 0.006834102 3 6 0.018057688 -0.008945419 -0.006815239 4 6 -0.000832744 0.006676177 0.001603476 5 1 -0.000426688 0.000160102 0.000074826 6 1 -0.000686215 -0.000237357 0.000187534 7 6 0.006295197 0.006037340 -0.005331475 8 1 0.001045519 -0.000359605 -0.001840542 9 6 -0.016409331 0.007932274 0.010105526 10 1 0.002621636 -0.000758626 -0.001849756 11 1 0.001164502 -0.000519039 -0.001058146 12 1 -0.000655100 -0.000373544 0.000312761 13 6 -0.002866050 0.000231163 -0.000990324 14 1 -0.000690659 0.000889767 -0.001527097 15 1 0.000307178 -0.000480902 0.001411086 16 6 -0.000863686 -0.000296377 -0.000400657 17 1 -0.001104708 -0.000982196 -0.001138711 18 1 0.000426839 0.000274941 0.001057733 19 8 -0.002257325 -0.000396513 -0.001886823 20 8 -0.000385671 -0.000976408 -0.000723367 21 6 0.000806112 0.000246698 0.002277667 22 1 0.000537890 0.000304679 0.000627211 23 1 0.000023735 -0.000019530 -0.000182636 ------------------------------------------------------------------- Cartesian Forces: Max 0.018057688 RMS 0.004174809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013470536 RMS 0.001489949 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.41D-04 DEPred=-2.78D-03 R= 1.23D-01 Trust test= 1.23D-01 RLast= 4.15D-01 DXMaxT set to 2.13D+00 ITU= 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00116 0.00176 0.00375 0.00691 Eigenvalues --- 0.01213 0.01339 0.01407 0.01425 0.01750 Eigenvalues --- 0.01810 0.02044 0.02106 0.02444 0.02694 Eigenvalues --- 0.02739 0.03058 0.03204 0.03622 0.03998 Eigenvalues --- 0.04196 0.04460 0.04754 0.04935 0.04978 Eigenvalues --- 0.05654 0.05745 0.05838 0.06402 0.06708 Eigenvalues --- 0.07415 0.08656 0.09039 0.10840 0.11452 Eigenvalues --- 0.11856 0.12075 0.15051 0.15544 0.17432 Eigenvalues --- 0.18142 0.18839 0.23200 0.23889 0.26696 Eigenvalues --- 0.27212 0.29547 0.29990 0.30637 0.32028 Eigenvalues --- 0.32434 0.32880 0.34253 0.35292 0.35309 Eigenvalues --- 0.35443 0.35496 0.36337 0.38194 0.38346 Eigenvalues --- 0.40773 0.41534 0.43488 RFO step: Lambda=-6.55538980D-03 EMin= 8.71300084D-04 Quartic linear search produced a step of -0.47511. Iteration 1 RMS(Cart)= 0.03869674 RMS(Int)= 0.01521776 Iteration 2 RMS(Cart)= 0.01967792 RMS(Int)= 0.00104908 Iteration 3 RMS(Cart)= 0.00012152 RMS(Int)= 0.00104300 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00104300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85991 -0.00097 0.00569 -0.03335 -0.02612 2.83378 R2 2.52212 0.00384 0.00279 0.00277 0.00663 2.52874 R3 2.05347 0.00018 0.00028 0.00024 0.00052 2.05399 R4 2.89284 0.00684 -0.00573 0.43482 0.42828 3.32112 R5 2.06718 0.00038 0.00126 -0.00476 -0.00350 2.06368 R6 2.94242 -0.00111 -0.00099 -0.02341 -0.02393 2.91850 R7 2.85576 -0.00004 0.00792 -0.01777 -0.01046 2.84530 R8 3.03523 -0.01347 -0.08089 -0.09635 -0.17758 2.85765 R9 2.06707 -0.00053 0.00131 -0.00460 -0.00330 2.06377 R10 2.93445 0.00016 0.00318 0.00646 0.00935 2.94380 R11 2.05378 0.00028 0.00013 -0.00083 -0.00071 2.05307 R12 2.06358 0.00185 0.00234 -0.00632 -0.00398 2.05961 R13 2.94178 0.00006 0.01401 -0.05292 -0.03989 2.90189 R14 2.69950 -0.00055 -0.00008 -0.01916 -0.01882 2.68068 R15 2.06242 0.00137 0.00294 -0.00179 0.00114 2.06357 R16 2.69245 -0.00066 0.00366 0.00665 0.01004 2.70249 R17 2.07118 -0.00174 -0.00051 -0.00041 -0.00089 2.07029 R18 2.06882 0.00028 -0.00088 0.00084 -0.00004 2.06878 R19 2.93652 0.00044 -0.00356 0.01268 0.00972 2.94624 R20 4.42276 -0.00194 -0.02321 -0.05186 -0.07498 4.34779 R21 2.07154 -0.00006 -0.00068 -0.00220 -0.00268 2.06886 R22 2.06812 0.00006 -0.00052 0.00332 0.00281 2.07093 R23 4.38551 0.00156 -0.00380 0.08933 0.08539 4.47090 R24 2.66892 0.00176 -0.00130 -0.00359 -0.00552 2.66339 R25 2.66376 -0.00008 0.00134 0.01586 0.01707 2.68083 R26 2.08215 -0.00054 0.00505 -0.01529 -0.01009 2.07205 R27 2.07211 0.00006 0.00001 0.00128 0.00128 2.07339 A1 1.99946 -0.00142 -0.00386 0.02398 0.02131 2.02078 A2 2.11870 0.00106 0.00383 -0.01748 -0.01512 2.10358 A3 2.16494 0.00036 -0.00125 -0.00513 -0.00792 2.15702 A4 1.85873 -0.00123 0.00218 -0.07900 -0.07586 1.78287 A5 1.96634 -0.00042 -0.00899 0.05635 0.04356 2.00990 A6 1.88926 0.00068 0.00216 0.04273 0.03960 1.92886 A7 1.91216 0.00173 0.02222 -0.03268 -0.00869 1.90347 A8 1.90740 -0.00063 -0.00549 -0.06337 -0.06832 1.83908 A9 1.92803 -0.00019 -0.01202 0.06774 0.05269 1.98072 A10 1.83043 0.00183 0.01713 0.02700 0.04512 1.87555 A11 1.97610 -0.00038 -0.01407 0.01919 0.00712 1.98322 A12 1.90538 -0.00175 -0.00630 -0.01827 -0.02727 1.87811 A13 1.92856 -0.00197 0.01329 -0.09746 -0.08499 1.84357 A14 1.88055 0.00230 0.00857 0.03769 0.04672 1.92727 A15 1.93769 0.00019 -0.01697 0.03240 0.01704 1.95472 A16 2.00427 -0.00005 -0.00635 0.00555 -0.00047 2.00380 A17 2.16297 -0.00045 -0.00025 0.00125 0.00146 2.16443 A18 2.11594 0.00050 0.00523 -0.00681 -0.00110 2.11483 A19 1.90308 0.00149 -0.00166 -0.04248 -0.04296 1.86012 A20 1.92097 -0.00164 -0.00681 -0.04300 -0.05079 1.87018 A21 1.99633 -0.00091 0.00072 -0.02283 -0.02153 1.97480 A22 1.94903 0.00034 0.00515 0.04290 0.04555 1.99458 A23 1.86840 -0.00062 0.00272 0.04174 0.04225 1.91065 A24 1.82546 0.00134 0.00044 0.03084 0.03061 1.85607 A25 1.89740 0.00232 0.00563 0.04433 0.04907 1.94647 A26 1.87369 0.00077 0.01357 0.07209 0.08757 1.96125 A27 1.99712 -0.00025 0.00040 -0.02500 -0.02446 1.97266 A28 1.97450 -0.00134 -0.00822 -0.05500 -0.06702 1.90747 A29 1.83622 -0.00132 -0.00525 -0.01005 -0.01459 1.82163 A30 1.88764 -0.00029 -0.00731 -0.03224 -0.04115 1.84648 A31 1.91755 -0.00173 -0.01826 0.02516 0.00642 1.92398 A32 1.88930 0.00168 0.01069 -0.01999 -0.00922 1.88009 A33 1.91162 0.00039 -0.00188 0.01560 0.01407 1.92569 A34 1.86928 -0.00075 0.00246 -0.00065 0.00196 1.87124 A35 1.93736 0.00076 0.00421 -0.01488 -0.01024 1.92712 A36 1.93776 -0.00037 0.00256 -0.00545 -0.00326 1.93450 A37 2.00126 0.00054 0.01428 -0.00165 0.01161 2.01288 A38 1.91498 -0.00057 -0.00366 0.00320 0.00005 1.91504 A39 1.91446 0.00059 -0.01655 0.03736 0.02030 1.93476 A40 1.88859 -0.00003 0.01102 -0.01855 -0.00753 1.88106 A41 1.93440 -0.00054 0.00569 -0.00356 0.00229 1.93669 A42 1.93809 0.00075 0.00241 -0.00675 -0.00460 1.93349 A43 1.87231 -0.00017 0.00090 -0.01167 -0.01076 1.86155 A44 2.00760 -0.00016 0.01094 -0.02667 -0.01540 1.99220 A45 1.89757 0.00104 0.00532 0.00076 0.00553 1.90310 A46 1.90202 -0.00016 0.00299 -0.01664 -0.01336 1.88866 A47 1.89387 -0.00101 0.00150 -0.00768 -0.00626 1.88761 A48 1.92478 -0.00035 0.00024 0.00158 0.00166 1.92644 A49 1.90384 0.00070 -0.00090 0.00779 0.00692 1.91076 A50 1.92431 0.00132 0.00051 0.00380 0.00406 1.92837 A51 1.90611 -0.00058 -0.00212 -0.00081 -0.00272 1.90339 A52 1.91066 -0.00010 0.00072 -0.00464 -0.00365 1.90701 A53 1.05019 0.00011 0.00759 -0.01114 -0.00329 1.04691 A54 1.90300 -0.00139 -0.02462 0.02715 0.00221 1.90521 A55 1.89782 -0.00003 -0.02170 0.04524 0.02315 1.92097 D1 -1.04464 0.00159 0.00693 0.01952 0.02595 -1.01869 D2 -3.14137 0.00052 -0.01657 0.07853 0.06237 -3.07900 D3 1.00454 0.00056 0.00275 -0.07438 -0.07333 0.93121 D4 2.08312 0.00151 -0.02319 0.12550 0.10212 2.18525 D5 -0.01361 0.00044 -0.04668 0.18451 0.13854 0.12493 D6 -2.15088 0.00048 -0.02737 0.03160 0.00284 -2.14804 D7 -0.01430 0.00107 0.00745 0.05388 0.06102 0.04672 D8 3.12745 0.00067 -0.03082 0.10778 0.07733 -3.07841 D9 3.14154 0.00115 0.03822 -0.05519 -0.01770 3.12385 D10 0.00011 0.00074 -0.00005 -0.00129 -0.00139 -0.00128 D11 -1.16136 0.00029 -0.00266 -0.01785 -0.01925 -1.18060 D12 0.98216 0.00064 -0.00170 -0.02013 -0.02046 0.96169 D13 3.03093 0.00062 -0.00541 -0.02567 -0.02913 3.00180 D14 0.97002 0.00003 0.00096 -0.01643 -0.01592 0.95410 D15 3.11353 0.00038 0.00192 -0.01871 -0.01713 3.09640 D16 -1.12088 0.00035 -0.00179 -0.02426 -0.02580 -1.14668 D17 3.08471 0.00048 -0.00357 0.00685 0.00149 3.08620 D18 -1.05496 0.00083 -0.00261 0.00457 0.00027 -1.05469 D19 0.99381 0.00080 -0.00632 -0.00098 -0.00839 0.98542 D20 -0.95574 -0.00045 -0.00186 0.08935 0.08864 -0.86710 D21 -3.08459 0.00020 0.00375 0.06757 0.07234 -3.01225 D22 1.16131 0.00010 0.00575 0.07153 0.07845 1.23976 D23 1.06193 -0.00188 -0.00104 -0.01482 -0.01562 1.04632 D24 -1.06692 -0.00122 0.00457 -0.03659 -0.03192 -1.09884 D25 -3.10421 -0.00133 0.00657 -0.03263 -0.02581 -3.13001 D26 -3.11622 -0.00026 0.01536 -0.05338 -0.03920 3.12776 D27 1.03811 0.00039 0.02097 -0.07515 -0.05550 0.98261 D28 -0.99918 0.00029 0.02298 -0.07119 -0.04939 -1.04857 D29 1.02969 0.00119 0.00106 0.03613 0.03795 1.06764 D30 -2.11206 0.00159 0.03845 -0.01617 0.02215 -2.08991 D31 3.13362 -0.00024 0.02045 -0.05475 -0.03303 3.10059 D32 -0.00813 0.00015 0.05784 -0.10705 -0.04883 -0.05695 D33 -0.98146 -0.00158 -0.01475 -0.01274 -0.02652 -1.00797 D34 2.15998 -0.00119 0.02264 -0.06504 -0.04231 2.11767 D35 -0.97345 -0.00032 -0.00271 -0.01401 -0.01721 -0.99067 D36 1.16824 -0.00011 -0.00086 -0.01090 -0.01010 1.15814 D37 -3.02003 -0.00009 -0.00020 -0.01636 -0.01666 -3.03669 D38 -3.10859 0.00010 -0.00430 0.00015 -0.00479 -3.11338 D39 -0.96689 0.00031 -0.00245 0.00326 0.00232 -0.96457 D40 1.12802 0.00033 -0.00179 -0.00220 -0.00423 1.12379 D41 1.05490 -0.00039 0.00290 -0.00464 -0.00181 1.05309 D42 -3.08659 -0.00018 0.00475 -0.00154 0.00530 -3.08130 D43 -0.99168 -0.00016 0.00541 -0.00699 -0.00126 -0.99293 D44 3.05809 0.00237 0.01011 0.03207 0.04208 3.10018 D45 -1.18933 0.00147 0.00885 0.03374 0.04267 -1.14665 D46 0.92573 0.00229 0.01752 0.02418 0.04140 0.96713 D47 1.07944 -0.00009 -0.01129 -0.00990 -0.02143 1.05801 D48 3.11520 -0.00098 -0.01256 -0.00823 -0.02084 3.09436 D49 -1.05293 -0.00017 -0.00389 -0.01779 -0.02212 -1.07504 D50 -1.03457 0.00075 -0.02263 0.06621 0.04325 -0.99132 D51 1.00119 -0.00014 -0.02389 0.06788 0.04384 1.04503 D52 3.11625 0.00068 -0.01522 0.05832 0.04256 -3.12437 D53 -0.00130 -0.00025 0.00054 0.00529 0.00609 0.00479 D54 -2.08092 -0.00195 -0.01511 -0.08079 -0.09345 -2.17437 D55 2.14534 -0.00006 0.00100 -0.00612 -0.00512 2.14021 D56 2.11497 0.00074 -0.00284 -0.04936 -0.05371 2.06126 D57 0.03535 -0.00095 -0.01849 -0.13544 -0.15325 -0.11790 D58 -2.02158 0.00094 -0.00238 -0.06077 -0.06492 -2.08650 D59 -2.15349 0.00093 0.00313 0.03763 0.04151 -2.11199 D60 2.05007 -0.00077 -0.01252 -0.04845 -0.05803 1.99204 D61 -0.00686 0.00112 0.00359 0.02622 0.03030 0.02344 D62 -1.88804 0.00100 -0.00309 0.02722 0.02496 -1.86308 D63 2.28495 0.00013 -0.00338 0.06561 0.06340 2.34835 D64 0.21467 -0.00063 -0.01079 -0.01799 -0.02935 0.18532 D65 1.87869 0.00068 0.00814 0.00574 0.01325 1.89194 D66 -0.20262 -0.00116 0.00450 -0.02812 -0.02361 -0.22622 D67 -2.31738 0.00129 0.02040 0.05848 0.07931 -2.23807 D68 -1.43827 0.00051 -0.00846 0.06849 0.06043 -1.37784 D69 2.79663 -0.00014 -0.01278 0.07922 0.06686 2.86349 D70 0.67873 0.00034 -0.02009 0.09516 0.07564 0.75437 D71 0.01769 -0.00183 -0.00926 -0.06684 -0.07594 -0.05825 D72 2.13460 -0.00182 -0.02867 -0.02026 -0.04884 2.08576 D73 -2.06931 -0.00189 -0.02214 -0.04159 -0.06377 -2.13307 D74 -2.10278 -0.00041 0.01207 -0.09911 -0.08667 -2.18945 D75 0.01412 -0.00040 -0.00734 -0.05252 -0.05956 -0.04544 D76 2.09340 -0.00048 -0.00081 -0.07385 -0.07449 2.01891 D77 2.10320 0.00028 0.00445 -0.08502 -0.08042 2.02279 D78 -2.06308 0.00029 -0.01496 -0.03844 -0.05331 -2.11639 D79 0.01620 0.00021 -0.00843 -0.05977 -0.06824 -0.05204 D80 -0.75593 0.00024 0.02843 -0.06752 -0.03890 -0.79483 D81 1.01000 0.00095 0.01738 -0.03095 -0.01356 0.99644 D82 1.40711 0.00055 0.02461 0.04841 0.07338 1.48049 D83 -0.71011 0.00122 0.03638 0.02196 0.05802 -0.65209 D84 -2.82858 0.00074 0.02936 0.03976 0.06906 -2.75951 D85 0.76931 -0.00078 -0.03538 0.01738 -0.01802 0.75129 D86 -1.00538 0.00082 -0.01939 0.01132 -0.00788 -1.01326 D87 0.34690 0.00074 -0.01108 0.01665 0.00535 0.35224 D88 -1.76250 -0.00003 -0.01280 0.01585 0.00330 -1.75921 D89 2.42179 -0.00014 -0.01328 0.01569 0.00238 2.42417 D90 -0.35263 0.00037 0.01408 0.00544 0.01946 -0.33317 D91 1.75706 0.00011 0.01564 0.00487 0.02002 1.77708 D92 -2.42609 0.00044 0.01551 0.00099 0.01631 -2.40978 D93 0.49179 -0.00092 -0.00085 -0.02114 -0.02175 0.47004 D94 1.60855 -0.00110 -0.00185 -0.01760 -0.01986 1.58868 D95 -1.59932 -0.00029 -0.00319 -0.01504 -0.01762 -1.61694 D96 -0.48256 -0.00047 -0.00420 -0.01150 -0.01574 -0.49829 D97 2.58657 -0.00034 -0.00135 -0.01348 -0.01448 2.57210 D98 -2.57985 -0.00051 -0.00235 -0.00993 -0.01259 -2.59244 Item Value Threshold Converged? Maximum Force 0.013471 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.221681 0.001800 NO RMS Displacement 0.049648 0.001200 NO Predicted change in Energy=-5.978004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201154 0.263956 -0.120311 2 6 0 -2.086034 -0.416789 0.615772 3 6 0 -1.963600 2.202677 0.556700 4 6 0 -3.162729 1.601540 -0.127228 5 1 0 -4.008781 -0.316673 -0.558511 6 1 0 -3.930813 2.229300 -0.570302 7 6 0 -0.665270 0.188844 -0.222859 8 1 0 -0.693873 -0.232827 -1.227474 9 6 0 -0.733148 1.722348 -0.179527 10 1 0 -0.678001 2.114781 -1.197073 11 1 0 -1.930782 3.293033 0.504488 12 1 0 -2.093078 -1.507568 0.563487 13 6 0 -1.952702 1.688334 2.027091 14 1 0 -1.070649 2.067624 2.554685 15 1 0 -2.833309 2.099973 2.530639 16 6 0 -1.975262 0.129681 2.056007 17 1 0 -1.084902 -0.265751 2.555474 18 1 0 -2.840573 -0.236250 2.620189 19 8 0 0.487014 2.113871 0.455367 20 8 0 0.552035 -0.174865 0.408159 21 6 0 1.088009 0.978892 1.035934 22 1 0 0.893928 0.953891 2.114815 23 1 0 2.171137 1.009960 0.863614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499574 0.000000 3 C 2.397608 2.622991 0.000000 4 C 1.338154 2.405196 1.505667 0.000000 5 H 1.086927 2.255198 3.431266 2.140409 0.000000 6 H 2.144172 3.436825 2.267326 1.086439 2.547195 7 C 2.539067 1.757459 2.519702 2.870915 3.398127 8 H 2.785509 2.317220 3.275236 3.266603 3.382773 9 C 2.867310 2.653055 1.512203 2.433145 3.876984 10 H 3.309271 3.417281 2.176285 2.753519 4.172988 11 H 3.343581 3.714736 1.092099 2.185843 4.298608 12 H 2.198569 1.092054 3.712510 3.359731 2.519330 13 C 2.863358 2.537940 1.557792 2.472405 3.864305 14 H 3.866248 3.310997 2.192612 3.433176 4.899948 15 H 3.245582 3.249496 2.159484 2.724189 4.094479 16 C 2.501439 1.544401 2.558392 2.888418 3.342175 17 H 3.452380 2.188040 3.295503 3.873115 4.271833 18 H 2.809014 2.149328 3.312919 3.321077 3.387523 19 O 4.166075 3.612554 2.454316 3.731291 5.210342 20 O 3.815530 2.657262 3.464563 4.152316 4.664290 21 C 4.499439 3.492708 3.322594 4.450776 5.495271 22 H 4.716089 3.606393 3.486066 4.680029 5.726915 23 H 5.512363 4.496726 4.314258 5.457277 6.478718 6 7 8 9 10 6 H 0.000000 7 C 3.866257 0.000000 8 H 4.119675 1.089897 0.000000 9 C 3.261098 1.535616 2.218659 0.000000 10 H 3.314626 2.158353 2.347859 1.091992 0.000000 11 H 2.507354 3.430239 4.118413 2.090276 2.419307 12 H 4.315893 2.352613 2.605816 3.582434 4.268891 13 C 3.309383 2.994699 3.983428 2.521434 3.493130 14 H 4.239366 3.377706 4.442833 2.776515 3.772544 15 H 3.291971 3.991811 4.913507 3.449387 4.305974 16 C 3.889740 2.629222 3.543249 3.012813 4.025673 17 H 4.908661 2.846380 3.803246 3.399484 4.462523 18 H 4.176935 3.604937 4.406001 4.014443 4.977505 19 O 4.536796 2.343817 3.119847 1.430097 2.021836 20 O 5.180089 1.418556 2.056925 2.365690 3.054871 21 C 5.415910 2.298417 3.125121 2.312289 3.065184 22 H 5.666978 2.912236 3.885912 2.915803 3.845417 23 H 6.385663 3.146405 3.758385 3.167099 3.685736 11 12 13 14 15 11 H 0.000000 12 H 4.803706 0.000000 13 C 2.212208 3.517901 0.000000 14 H 2.538655 4.218084 1.095552 0.000000 15 H 2.518578 4.175162 1.094749 1.763121 0.000000 16 C 3.523633 2.218576 1.559084 2.196049 2.200811 17 H 4.193686 2.554709 2.202432 2.333418 2.941800 18 H 4.214232 2.530815 2.200932 2.905986 2.337949 19 O 2.690460 4.447852 2.933192 2.614496 3.915545 20 O 4.266144 2.965948 3.516555 3.502776 4.597865 21 C 3.840675 4.065095 3.275915 2.855126 4.343696 22 H 4.005462 4.169845 2.941157 2.300749 3.921569 23 H 4.708199 4.961003 4.338193 3.806251 5.386240 16 17 18 19 20 16 C 0.000000 17 H 1.094794 0.000000 18 H 1.095888 1.757111 0.000000 19 O 3.544273 3.541747 4.613281 0.000000 20 O 3.032389 2.701626 4.050511 2.290147 0.000000 21 C 3.338463 2.929109 4.406834 1.409408 1.418635 22 H 2.985806 2.365899 3.952004 2.065164 2.074526 23 H 4.403331 3.884793 5.454891 2.054642 2.057363 21 22 23 21 C 0.000000 22 H 1.096484 0.000000 23 H 1.097191 1.788829 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052905 -0.555899 -0.727635 2 6 0 -0.941482 -1.320232 -0.072459 3 6 0 -0.729091 1.291938 0.034951 4 6 0 -1.967848 0.777223 -0.648850 5 1 0 -2.892731 -1.079322 -1.177225 6 1 0 -2.725966 1.457908 -1.026043 7 6 0 0.474756 -0.707904 -0.913879 8 1 0 0.402320 -1.061195 -1.942381 9 6 0 0.461942 0.820802 -0.768934 10 1 0 0.501324 1.277480 -1.760066 11 1 0 -0.659608 2.381680 0.052675 12 1 0 -0.988257 -2.404354 -0.195241 13 6 0 -0.693656 0.681620 1.467771 14 1 0 0.216052 0.995894 1.991123 15 1 0 -1.544349 1.088035 2.024210 16 6 0 -0.769976 -0.873944 1.396073 17 1 0 0.120067 -1.330697 1.840790 18 1 0 -1.630882 -1.247484 1.962006 19 8 0 1.712945 1.129015 -0.148311 20 8 0 1.696327 -1.152515 -0.346089 21 6 0 2.290354 -0.061051 0.338282 22 1 0 2.126834 -0.150750 1.418788 23 1 0 3.368462 -0.054518 0.134650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9904275 1.1612122 1.0693527 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 673.3553328188 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= 7.83D-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= 0.998828 -0.044412 0.004718 0.018635 Ang= -5.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.570799140 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.005553622 -0.006502939 0.005549745 2 6 0.044493388 0.023102173 -0.025921268 3 6 -0.006727138 0.006627478 0.005074225 4 6 -0.002585400 0.003250527 -0.002070355 5 1 -0.000671997 0.000769728 -0.001545590 6 1 0.000006588 -0.000693505 -0.001601825 7 6 -0.035038444 -0.026404824 0.028670104 8 1 0.001545423 -0.000886551 -0.000593941 9 6 0.018663636 -0.012179302 -0.008937798 10 1 -0.004626090 0.005003735 -0.000518711 11 1 -0.006292748 0.002521763 0.004839445 12 1 0.000286442 0.000875282 -0.000095060 13 6 0.000450037 -0.000147487 0.000309286 14 1 -0.000680149 0.001479781 -0.001198654 15 1 0.000697780 -0.000419940 0.000813526 16 6 -0.005867729 0.000875541 -0.001570694 17 1 0.000632117 -0.001320463 -0.002494760 18 1 0.000254011 0.001120448 0.002099356 19 8 0.003626168 0.001139728 0.001393654 20 8 -0.002453100 0.003626091 -0.002786893 21 6 0.000994127 -0.000728193 -0.002091229 22 1 -0.000708961 -0.001151159 0.003371458 23 1 -0.000444338 0.000042087 -0.000694019 ------------------------------------------------------------------- Cartesian Forces: Max 0.044493388 RMS 0.010069787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036394588 RMS 0.003590949 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.25D-02 DEPred=-5.98D-03 R=-2.08D+00 Trust test=-2.08D+00 RLast= 7.25D-01 DXMaxT set to 1.06D+00 ITU= -1 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82827. Iteration 1 RMS(Cart)= 0.03380344 RMS(Int)= 0.01037781 Iteration 2 RMS(Cart)= 0.01323403 RMS(Int)= 0.00015910 Iteration 3 RMS(Cart)= 0.00005471 RMS(Int)= 0.00015089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83378 0.00256 0.02164 0.00000 0.02143 2.85521 R2 2.52874 0.00156 -0.00549 0.00000 -0.00567 2.52308 R3 2.05399 0.00071 -0.00043 0.00000 -0.00043 2.05356 R4 3.32112 -0.03639 -0.35473 0.00000 -0.35461 2.96651 R5 2.06368 -0.00087 0.00290 0.00000 0.00290 2.06658 R6 2.91850 0.00049 0.01982 0.00000 0.01976 2.93825 R7 2.84530 0.00143 0.00866 0.00000 0.00872 2.85402 R8 2.85765 0.01194 0.14709 0.00000 0.14717 3.00482 R9 2.06377 0.00210 0.00273 0.00000 0.00273 2.06650 R10 2.94380 -0.00242 -0.00775 0.00000 -0.00772 2.93608 R11 2.05307 0.00025 0.00058 0.00000 0.00058 2.05366 R12 2.05961 0.00085 0.00329 0.00000 0.00329 2.06290 R13 2.90189 0.00571 0.03304 0.00000 0.03321 2.93510 R14 2.68068 -0.00134 0.01558 0.00000 0.01555 2.69623 R15 2.06357 0.00205 -0.00095 0.00000 -0.00095 2.06262 R16 2.70249 0.00126 -0.00832 0.00000 -0.00828 2.69421 R17 2.07029 0.00177 0.00073 0.00000 0.00072 2.07101 R18 2.06878 -0.00034 0.00003 0.00000 0.00003 2.06881 R19 2.94624 -0.00160 -0.00805 0.00000 -0.00812 2.93812 R20 4.34779 0.00406 0.06210 0.00000 0.06208 4.40986 R21 2.06886 -0.00220 0.00222 0.00000 0.00220 2.07106 R22 2.07093 0.00051 -0.00232 0.00000 -0.00232 2.06860 R23 4.47090 -0.00490 -0.07073 0.00000 -0.07074 4.40016 R24 2.66339 -0.00294 0.00458 0.00000 0.00467 2.66807 R25 2.68083 0.00144 -0.01414 0.00000 -0.01410 2.66673 R26 2.07205 0.00139 0.00836 0.00000 0.00834 2.08040 R27 2.07339 -0.00033 -0.00106 0.00000 -0.00106 2.07233 A1 2.02078 0.00027 -0.01765 0.00000 -0.01783 2.00295 A2 2.10358 0.00151 0.01252 0.00000 0.01280 2.11638 A3 2.15702 -0.00172 0.00656 0.00000 0.00684 2.16385 A4 1.78287 0.00509 0.06283 0.00000 0.06271 1.84558 A5 2.00990 -0.00103 -0.03608 0.00000 -0.03553 1.97437 A6 1.92886 -0.00265 -0.03280 0.00000 -0.03203 1.89683 A7 1.90347 -0.00412 0.00719 0.00000 0.00696 1.91043 A8 1.83908 0.00411 0.05659 0.00000 0.05650 1.89559 A9 1.98072 -0.00038 -0.04364 0.00000 -0.04323 1.93748 A10 1.87555 -0.00300 -0.03738 0.00000 -0.03752 1.83804 A11 1.98322 -0.00144 -0.00589 0.00000 -0.00608 1.97714 A12 1.87811 0.00314 0.02259 0.00000 0.02302 1.90113 A13 1.84357 0.00636 0.07040 0.00000 0.07048 1.91405 A14 1.92727 -0.00316 -0.03870 0.00000 -0.03878 1.88849 A15 1.95472 -0.00216 -0.01411 0.00000 -0.01428 1.94044 A16 2.00380 -0.00297 0.00039 0.00000 0.00034 2.00414 A17 2.16443 0.00049 -0.00121 0.00000 -0.00117 2.16326 A18 2.11483 0.00249 0.00092 0.00000 0.00095 2.11578 A19 1.86012 -0.00253 0.03558 0.00000 0.03541 1.89553 A20 1.87018 0.00417 0.04206 0.00000 0.04221 1.91239 A21 1.97480 0.00318 0.01783 0.00000 0.01777 1.99258 A22 1.99458 -0.00031 -0.03773 0.00000 -0.03737 1.95720 A23 1.91065 -0.00013 -0.03499 0.00000 -0.03468 1.87597 A24 1.85607 -0.00409 -0.02536 0.00000 -0.02528 1.83079 A25 1.94647 -0.00407 -0.04065 0.00000 -0.04052 1.90595 A26 1.96125 -0.00250 -0.07253 0.00000 -0.07282 1.88843 A27 1.97266 0.00106 0.02026 0.00000 0.02024 1.99290 A28 1.90747 0.00471 0.05551 0.00000 0.05609 1.96356 A29 1.82163 0.00176 0.01208 0.00000 0.01199 1.83362 A30 1.84648 -0.00030 0.03409 0.00000 0.03434 1.88082 A31 1.92398 0.00220 -0.00532 0.00000 -0.00529 1.91868 A32 1.88009 -0.00102 0.00764 0.00000 0.00764 1.88772 A33 1.92569 -0.00154 -0.01165 0.00000 -0.01170 1.91399 A34 1.87124 0.00032 -0.00163 0.00000 -0.00166 1.86958 A35 1.92712 -0.00100 0.00848 0.00000 0.00850 1.93562 A36 1.93450 0.00114 0.00270 0.00000 0.00274 1.93724 A37 2.01288 -0.00104 -0.00962 0.00000 -0.00946 2.00342 A38 1.91504 0.00113 -0.00005 0.00000 -0.00013 1.91491 A39 1.93476 -0.00385 -0.01681 0.00000 -0.01679 1.91797 A40 1.88106 0.00324 0.00624 0.00000 0.00626 1.88732 A41 1.93669 0.00208 -0.00190 0.00000 -0.00184 1.93486 A42 1.93349 -0.00157 0.00381 0.00000 0.00384 1.93733 A43 1.86155 -0.00111 0.00891 0.00000 0.00888 1.87044 A44 1.99220 0.00081 0.01276 0.00000 0.01280 2.00500 A45 1.90310 -0.00066 -0.00458 0.00000 -0.00449 1.89861 A46 1.88866 0.00278 0.01107 0.00000 0.01106 1.89971 A47 1.88761 0.00053 0.00519 0.00000 0.00520 1.89281 A48 1.92644 0.00123 -0.00138 0.00000 -0.00136 1.92508 A49 1.91076 -0.00157 -0.00573 0.00000 -0.00574 1.90502 A50 1.92837 -0.00256 -0.00336 0.00000 -0.00332 1.92504 A51 1.90339 0.00139 0.00225 0.00000 0.00222 1.90561 A52 1.90701 0.00097 0.00302 0.00000 0.00298 1.90999 A53 1.04691 0.00023 0.00272 0.00000 0.00277 1.04968 A54 1.90521 0.00003 -0.00183 0.00000 -0.00180 1.90341 A55 1.92097 -0.00321 -0.01917 0.00000 -0.01915 1.90182 D1 -1.01869 -0.00350 -0.02149 0.00000 -0.02141 -1.04009 D2 -3.07900 -0.00129 -0.05165 0.00000 -0.05174 -3.13074 D3 0.93121 0.00264 0.06074 0.00000 0.06100 0.99221 D4 2.18525 -0.00445 -0.08459 0.00000 -0.08455 2.10070 D5 0.12493 -0.00224 -0.11475 0.00000 -0.11487 0.01006 D6 -2.14804 0.00169 -0.00235 0.00000 -0.00214 -2.15018 D7 0.04672 -0.00271 -0.05054 0.00000 -0.05051 -0.00379 D8 -3.07841 -0.00271 -0.06405 0.00000 -0.06413 3.14065 D9 3.12385 -0.00159 0.01466 0.00000 0.01478 3.13863 D10 -0.00128 -0.00159 0.00115 0.00000 0.00116 -0.00012 D11 -1.18060 -0.00019 0.01594 0.00000 0.01578 -1.16482 D12 0.96169 0.00034 0.01695 0.00000 0.01676 0.97846 D13 3.00180 -0.00023 0.02412 0.00000 0.02385 3.02565 D14 0.95410 -0.00056 0.01318 0.00000 0.01324 0.96734 D15 3.09640 -0.00004 0.01419 0.00000 0.01422 3.11062 D16 -1.14668 -0.00060 0.02137 0.00000 0.02131 -1.12537 D17 3.08620 -0.00086 -0.00123 0.00000 -0.00098 3.08522 D18 -1.05469 -0.00034 -0.00023 0.00000 0.00000 -1.05469 D19 0.98542 -0.00090 0.00695 0.00000 0.00709 0.99250 D20 -0.86710 -0.00437 -0.07342 0.00000 -0.07359 -0.94069 D21 -3.01225 -0.00519 -0.05992 0.00000 -0.06009 -3.07235 D22 1.23976 -0.00364 -0.06498 0.00000 -0.06517 1.17459 D23 1.04632 0.00239 0.01294 0.00000 0.01291 1.05923 D24 -1.09884 0.00157 0.02644 0.00000 0.02641 -1.07243 D25 -3.13001 0.00311 0.02137 0.00000 0.02134 -3.10868 D26 3.12776 -0.00020 0.03247 0.00000 0.03265 -3.12277 D27 0.98261 -0.00102 0.04597 0.00000 0.04615 1.02876 D28 -1.04857 0.00053 0.04091 0.00000 0.04108 -1.00749 D29 1.06764 -0.00355 -0.03143 0.00000 -0.03155 1.03609 D30 -2.08991 -0.00357 -0.01835 0.00000 -0.01836 -2.10826 D31 3.10059 0.00152 0.02736 0.00000 0.02721 3.12780 D32 -0.05695 0.00150 0.04044 0.00000 0.04041 -0.01655 D33 -1.00797 0.00010 0.02196 0.00000 0.02181 -0.98616 D34 2.11767 0.00008 0.03505 0.00000 0.03501 2.15267 D35 -0.99067 -0.00115 0.01426 0.00000 0.01435 -0.97631 D36 1.15814 0.00013 0.00837 0.00000 0.00814 1.16628 D37 -3.03669 -0.00131 0.01380 0.00000 0.01382 -3.02286 D38 -3.11338 -0.00133 0.00397 0.00000 0.00408 -3.10930 D39 -0.96457 -0.00006 -0.00192 0.00000 -0.00213 -0.96671 D40 1.12379 -0.00150 0.00351 0.00000 0.00355 1.12734 D41 1.05309 -0.00084 0.00150 0.00000 0.00151 1.05459 D42 -3.08130 0.00043 -0.00439 0.00000 -0.00471 -3.08600 D43 -0.99293 -0.00101 0.00104 0.00000 0.00097 -0.99196 D44 3.10018 -0.00154 -0.03486 0.00000 -0.03482 3.06536 D45 -1.14665 -0.00056 -0.03535 0.00000 -0.03533 -1.18199 D46 0.96713 -0.00073 -0.03429 0.00000 -0.03424 0.93288 D47 1.05801 0.00196 0.01775 0.00000 0.01779 1.07580 D48 3.09436 0.00295 0.01726 0.00000 0.01729 3.11164 D49 -1.07504 0.00278 0.01832 0.00000 0.01837 -1.05667 D50 -0.99132 -0.00257 -0.03582 0.00000 -0.03579 -1.02711 D51 1.04503 -0.00159 -0.03631 0.00000 -0.03630 1.00873 D52 -3.12437 -0.00175 -0.03525 0.00000 -0.03521 3.12360 D53 0.00479 0.00078 -0.00504 0.00000 -0.00507 -0.00028 D54 -2.17437 0.00344 0.07740 0.00000 0.07707 -2.09730 D55 2.14021 0.00092 0.00424 0.00000 0.00426 2.14447 D56 2.06126 0.00026 0.04449 0.00000 0.04471 2.10597 D57 -0.11790 0.00291 0.12693 0.00000 0.12684 0.00895 D58 -2.08650 0.00039 0.05377 0.00000 0.05404 -2.03247 D59 -2.11199 -0.00296 -0.03438 0.00000 -0.03450 -2.14649 D60 1.99204 -0.00031 0.04806 0.00000 0.04764 2.03968 D61 0.02344 -0.00283 -0.02510 0.00000 -0.02517 -0.00173 D62 -1.86308 -0.00235 -0.02067 0.00000 -0.02080 -1.88387 D63 2.34835 -0.00110 -0.05251 0.00000 -0.05269 2.29565 D64 0.18532 0.00190 0.02431 0.00000 0.02440 0.20971 D65 1.89194 -0.00061 -0.01097 0.00000 -0.01088 1.88106 D66 -0.22622 0.00262 0.01955 0.00000 0.01955 -0.20667 D67 -2.23807 -0.00329 -0.06569 0.00000 -0.06575 -2.30383 D68 -1.37784 -0.00147 -0.05005 0.00000 -0.05006 -1.42790 D69 2.86349 -0.00161 -0.05538 0.00000 -0.05539 2.80811 D70 0.75437 -0.00261 -0.06265 0.00000 -0.06269 0.69168 D71 -0.05825 0.00459 0.06290 0.00000 0.06289 0.00465 D72 2.08576 0.00190 0.04045 0.00000 0.04044 2.12620 D73 -2.13307 0.00084 0.05282 0.00000 0.05282 -2.08025 D74 -2.18945 0.00352 0.07178 0.00000 0.07176 -2.11769 D75 -0.04544 0.00084 0.04933 0.00000 0.04930 0.00386 D76 2.01891 -0.00022 0.06170 0.00000 0.06169 2.08060 D77 2.02279 0.00305 0.06661 0.00000 0.06660 2.08939 D78 -2.11639 0.00036 0.04415 0.00000 0.04414 -2.07224 D79 -0.05204 -0.00070 0.05652 0.00000 0.05653 0.00449 D80 -0.79483 0.00155 0.03222 0.00000 0.03220 -0.76264 D81 0.99644 -0.00219 0.01123 0.00000 0.01123 1.00766 D82 1.48049 -0.00099 -0.06078 0.00000 -0.06085 1.41963 D83 -0.65209 -0.00121 -0.04806 0.00000 -0.04804 -0.70013 D84 -2.75951 0.00019 -0.05720 0.00000 -0.05723 -2.81674 D85 0.75129 -0.00020 0.01493 0.00000 0.01495 0.76624 D86 -1.01326 -0.00196 0.00653 0.00000 0.00651 -1.00675 D87 0.35224 -0.00183 -0.00443 0.00000 -0.00440 0.34784 D88 -1.75921 0.00023 -0.00273 0.00000 -0.00277 -1.76198 D89 2.42417 -0.00074 -0.00197 0.00000 -0.00197 2.42220 D90 -0.33317 -0.00097 -0.01612 0.00000 -0.01611 -0.34928 D91 1.77708 -0.00067 -0.01658 0.00000 -0.01652 1.76056 D92 -2.40978 -0.00018 -0.01351 0.00000 -0.01349 -2.42327 D93 0.47004 0.00168 0.01801 0.00000 0.01799 0.48803 D94 1.58868 0.00127 0.01645 0.00000 0.01651 1.60519 D95 -1.61694 0.00187 0.01459 0.00000 0.01452 -1.60242 D96 -0.49829 0.00146 0.01303 0.00000 0.01303 -0.48526 D97 2.57210 0.00113 0.01199 0.00000 0.01195 2.58404 D98 -2.59244 0.00072 0.01043 0.00000 0.01047 -2.58198 Item Value Threshold Converged? Maximum Force 0.036395 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.184135 0.001800 NO RMS Displacement 0.041166 0.001200 NO Predicted change in Energy=-1.572253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.174991 0.268019 -0.130721 2 6 0 -1.997173 -0.362442 0.575055 3 6 0 -2.007459 2.239689 0.580931 4 6 0 -3.178309 1.603169 -0.129638 5 1 0 -3.945654 -0.340876 -0.595738 6 1 0 -3.952278 2.208468 -0.593974 7 6 0 -0.721449 0.157366 -0.177693 8 1 0 -0.720556 -0.256057 -1.188019 9 6 0 -0.715894 1.710542 -0.180795 10 1 0 -0.721065 2.126312 -1.189985 11 1 0 -2.028222 3.332721 0.554697 12 1 0 -2.015604 -1.455558 0.548736 13 6 0 -1.958494 1.714095 2.042217 14 1 0 -1.069809 2.105321 2.550399 15 1 0 -2.832005 2.104133 2.574536 16 6 0 -1.956397 0.159313 2.039188 17 1 0 -1.068347 -0.230722 2.549441 18 1 0 -2.831113 -0.235195 2.565981 19 8 0 0.516610 2.077782 0.434620 20 8 0 0.511340 -0.212608 0.437983 21 6 0 1.086276 0.931709 1.030775 22 1 0 0.900975 0.933587 2.115965 23 1 0 2.167080 0.929215 0.845171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510913 0.000000 3 C 2.399388 2.602158 0.000000 4 C 1.335155 2.399021 1.510283 0.000000 5 H 1.086699 2.273280 3.435181 2.141350 0.000000 6 H 2.141056 3.434916 2.272377 1.086749 2.549354 7 C 2.456485 1.569809 2.562304 2.851108 3.289149 8 H 2.723378 2.179334 3.318742 3.258441 3.280129 9 C 2.851410 2.551518 1.590083 2.465285 3.848615 10 H 3.255310 3.307221 2.191759 2.726914 4.103428 11 H 3.343243 3.695349 1.093544 2.186862 4.300624 12 H 2.185534 1.093588 3.695396 3.341839 2.505480 13 C 2.879698 2.542846 1.553706 2.493433 3.889797 14 H 3.872451 3.294213 2.185416 3.446814 4.914524 15 H 3.287456 3.283117 2.161645 2.771903 4.155589 16 C 2.491043 1.554856 2.541079 2.877776 3.339187 17 H 3.445282 2.185925 3.295435 3.872023 4.264174 18 H 2.764721 2.162275 3.277786 3.281233 3.354077 19 O 4.150033 3.506212 2.533485 3.767767 5.179126 20 O 3.760781 2.516719 3.518316 4.151235 4.577099 21 C 4.466314 3.374932 3.388860 4.470358 5.439240 22 H 4.701497 3.528931 3.538533 4.704427 5.698017 23 H 5.470583 4.368334 4.383371 5.475185 6.407407 6 7 8 9 10 6 H 0.000000 7 C 3.849489 0.000000 8 H 4.107408 1.091640 0.000000 9 C 3.300428 1.553189 2.209532 0.000000 10 H 3.286748 2.213929 2.382369 1.091492 0.000000 11 H 2.507066 3.510972 4.198378 2.212378 2.491585 12 H 4.299021 2.191817 2.476342 3.499379 4.186738 13 C 3.342018 2.980216 3.981006 2.546733 3.485438 14 H 4.266889 3.370217 4.435521 2.782180 3.756665 15 H 3.362343 3.977325 4.917879 3.496382 4.316037 16 C 3.887945 2.537649 3.480618 2.978839 3.977774 17 H 4.914038 2.776366 3.753692 3.368519 4.433905 18 H 4.148954 3.483179 4.306669 3.975528 4.912870 19 O 4.587597 2.365527 3.100056 1.425717 2.042923 20 O 5.181741 1.426783 2.040426 2.363789 3.104778 21 C 5.445820 2.308218 3.098141 2.307012 3.102472 22 H 5.702907 2.914729 3.867935 2.914281 3.870776 23 H 6.415151 3.160000 3.725208 3.158262 3.730453 11 12 13 14 15 11 H 0.000000 12 H 4.788299 0.000000 13 C 2.199438 3.504347 0.000000 14 H 2.531381 4.192975 1.095932 0.000000 15 H 2.497047 4.176335 1.094767 1.762362 0.000000 16 C 3.504196 2.198354 1.554786 2.198709 2.199002 17 H 4.195055 2.529889 2.198170 2.336044 2.926204 18 H 4.173718 2.494718 2.198983 2.929241 2.339344 19 O 2.839975 4.348520 2.973681 2.644617 3.974061 20 O 4.362609 2.818269 3.519351 3.512140 4.594574 21 C 3.961263 3.943737 3.302388 2.887096 4.371579 22 H 4.095558 4.082971 2.964994 2.333598 3.938985 23 H 4.843735 4.823885 4.366843 3.842977 5.418670 16 17 18 19 20 16 C 0.000000 17 H 1.095956 0.000000 18 H 1.094658 1.762850 0.000000 19 O 3.517233 3.509095 4.593454 0.000000 20 O 2.965116 2.637042 3.962434 2.290399 0.000000 21 C 3.297173 2.880970 4.366287 1.411880 1.411175 22 H 2.961413 2.328463 3.936629 2.069744 2.069106 23 H 4.361363 3.836402 5.412853 2.052269 2.052081 21 22 23 21 C 0.000000 22 H 1.100899 0.000000 23 H 1.096628 1.793867 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010085 -0.676189 -0.680090 2 6 0 -0.804363 -1.299809 -0.016620 3 6 0 -0.821657 1.302280 -0.024070 4 6 0 -2.017074 0.658935 -0.685918 5 1 0 -2.796286 -1.289560 -1.112038 6 1 0 -2.809931 1.259732 -1.123459 7 6 0 0.440160 -0.780765 -0.820398 8 1 0 0.403528 -1.199608 -1.827824 9 6 0 0.441270 0.772380 -0.831897 10 1 0 0.396315 1.182706 -1.842326 11 1 0 -0.846450 2.395098 -0.055251 12 1 0 -0.820746 -2.393095 -0.036452 13 6 0 -0.715329 0.784675 1.437018 14 1 0 0.191066 1.180916 1.908727 15 1 0 -1.568905 1.175313 2.000333 16 6 0 -0.709023 -0.770090 1.442107 17 1 0 0.198991 -1.155087 1.920027 18 1 0 -1.561832 -1.164017 2.004081 19 8 0 1.695402 1.146100 -0.266075 20 8 0 1.696638 -1.144246 -0.250440 21 6 0 2.290658 0.004719 0.313861 22 1 0 2.147028 0.011950 1.405326 23 1 0 3.363567 0.004015 0.087021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9993936 1.1729136 1.0775453 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 675.3653050215 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= 7.54D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007357 0.000788 0.003149 Ang= -0.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 0.037062 -0.003934 -0.015489 Ang= 4.63 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583960345 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 -0.000827977 -0.005834331 0.000390683 2 6 0.009375097 0.003760296 -0.001878334 3 6 0.015019002 -0.006687195 -0.005375236 4 6 -0.001119505 0.006102055 0.000990975 5 1 -0.000483972 0.000292580 -0.000168958 6 1 -0.000544776 -0.000304684 -0.000131998 7 6 -0.005993530 -0.001421877 0.003625360 8 1 0.001127325 -0.000423989 -0.001576934 9 6 -0.011640564 0.004865371 0.007464158 10 1 0.001473207 0.000170666 -0.001543488 11 1 -0.000007826 -0.000140570 -0.000120512 12 1 -0.000437689 -0.000079950 0.000195861 13 6 -0.002330403 0.000198957 -0.000806564 14 1 -0.000690739 0.000997206 -0.001484164 15 1 0.000372686 -0.000469192 0.001302112 16 6 -0.001857227 -0.000204689 -0.000667225 17 1 -0.000786261 -0.001028801 -0.001382761 18 1 0.000403490 0.000419582 0.001229892 19 8 -0.001292131 -0.000164893 -0.001329813 20 8 -0.000818220 -0.000172625 -0.001043451 21 6 0.000798048 0.000055616 0.001473572 22 1 0.000317912 0.000074103 0.001105025 23 1 -0.000055946 -0.000003638 -0.000268200 ------------------------------------------------------------------- Cartesian Forces: Max 0.015019002 RMS 0.003373608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010960415 RMS 0.001138672 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 ITU= 0 -1 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00137 0.00201 0.00553 0.01075 Eigenvalues --- 0.01333 0.01365 0.01410 0.01446 0.01744 Eigenvalues --- 0.01813 0.02088 0.02375 0.02458 0.02734 Eigenvalues --- 0.03008 0.03202 0.03577 0.04000 0.04137 Eigenvalues --- 0.04460 0.04743 0.04943 0.04978 0.05246 Eigenvalues --- 0.05690 0.05821 0.05924 0.06445 0.06925 Eigenvalues --- 0.08633 0.08997 0.10456 0.10926 0.11429 Eigenvalues --- 0.11838 0.14941 0.15586 0.15873 0.18031 Eigenvalues --- 0.18821 0.19699 0.23462 0.23906 0.26577 Eigenvalues --- 0.27220 0.29558 0.30024 0.30824 0.31965 Eigenvalues --- 0.32435 0.32868 0.34243 0.35302 0.35311 Eigenvalues --- 0.35446 0.35502 0.36210 0.38199 0.38300 Eigenvalues --- 0.40786 0.41541 0.43529 RFO step: Lambda=-1.75660583D-03 EMin= 8.71321358D-04 Quartic linear search produced a step of -0.02815. Iteration 1 RMS(Cart)= 0.01214254 RMS(Int)= 0.00014224 Iteration 2 RMS(Cart)= 0.00015808 RMS(Int)= 0.00006643 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85521 -0.00025 0.00013 0.00712 0.00729 2.86250 R2 2.52308 0.00318 -0.00003 0.01120 0.01130 2.53438 R3 2.05356 0.00025 0.00000 0.00034 0.00034 2.05390 R4 2.96651 -0.00586 -0.00207 -0.02920 -0.03134 2.93517 R5 2.06658 0.00008 0.00002 0.00010 0.00012 2.06670 R6 2.93825 -0.00070 0.00012 -0.00162 -0.00154 2.93671 R7 2.85402 -0.00004 0.00005 0.00883 0.00894 2.86297 R8 3.00482 -0.01096 0.00086 -0.07037 -0.06960 2.93522 R9 2.06650 -0.00014 0.00002 0.00017 0.00019 2.06669 R10 2.93608 -0.00039 -0.00005 -0.00015 -0.00016 2.93592 R11 2.05366 0.00027 0.00000 0.00028 0.00028 2.05394 R12 2.06290 0.00162 0.00002 0.00572 0.00574 2.06864 R13 2.93510 0.00146 0.00019 0.00641 0.00646 2.94156 R14 2.69623 -0.00035 0.00009 0.00001 0.00011 2.69634 R15 2.06262 0.00149 -0.00001 0.00568 0.00568 2.06830 R16 2.69421 -0.00038 -0.00005 0.00259 0.00251 2.69673 R17 2.07101 -0.00112 0.00000 -0.00203 -0.00202 2.06899 R18 2.06881 0.00017 0.00000 -0.00045 -0.00045 2.06836 R19 2.93812 0.00016 -0.00004 0.00036 0.00029 2.93841 R20 4.40986 -0.00100 0.00036 -0.01361 -0.01318 4.39668 R21 2.07106 -0.00069 0.00001 -0.00152 -0.00152 2.06953 R22 2.06860 0.00012 -0.00001 -0.00023 -0.00024 2.06837 R23 4.40016 -0.00013 -0.00041 0.00137 0.00099 4.40115 R24 2.66807 0.00080 0.00002 0.00258 0.00255 2.67061 R25 2.66673 0.00033 -0.00008 0.00244 0.00237 2.66910 R26 2.08040 -0.00045 0.00005 0.00134 0.00142 2.08182 R27 2.07233 -0.00001 -0.00001 0.00037 0.00037 2.07269 A1 2.00295 -0.00106 -0.00010 -0.00807 -0.00827 1.99468 A2 2.11638 0.00107 0.00007 0.00864 0.00875 2.12513 A3 2.16385 -0.00001 0.00003 -0.00057 -0.00049 2.16336 A4 1.84558 -0.00009 0.00037 0.01135 0.01183 1.85741 A5 1.97437 -0.00058 -0.00023 0.00034 0.00021 1.97459 A6 1.89683 -0.00020 -0.00021 -0.01207 -0.01251 1.88432 A7 1.91043 0.00060 0.00005 -0.01182 -0.01186 1.89857 A8 1.89559 0.00065 0.00033 0.00955 0.00996 1.90555 A9 1.93748 -0.00031 -0.00027 0.00346 0.00327 1.94075 A10 1.83804 0.00068 -0.00021 0.02016 0.02009 1.85812 A11 1.97714 -0.00057 -0.00003 -0.00281 -0.00276 1.97438 A12 1.90113 -0.00081 0.00012 -0.01504 -0.01523 1.88590 A13 1.91405 -0.00031 0.00041 -0.01587 -0.01553 1.89852 A14 1.88849 0.00137 -0.00022 0.01427 0.01414 1.90263 A15 1.94044 -0.00022 -0.00008 0.00108 0.00104 1.94149 A16 2.00414 -0.00072 0.00000 -0.00829 -0.00836 1.99578 A17 2.16326 -0.00020 -0.00001 -0.00055 -0.00052 2.16273 A18 2.11578 0.00092 0.00000 0.00886 0.00889 2.12467 A19 1.89553 0.00051 0.00021 0.02975 0.03002 1.92556 A20 1.91239 -0.00004 0.00024 -0.00309 -0.00291 1.90948 A21 1.99258 -0.00003 0.00011 -0.01037 -0.01028 1.98230 A22 1.95720 0.00010 -0.00023 -0.01124 -0.01156 1.94564 A23 1.87597 -0.00057 -0.00021 -0.00763 -0.00783 1.86814 A24 1.83079 0.00000 -0.00015 0.00056 0.00040 1.83119 A25 1.90595 0.00097 -0.00024 0.00388 0.00360 1.90955 A26 1.88843 0.00030 -0.00041 0.03004 0.02973 1.91816 A27 1.99290 0.00013 0.00012 -0.00926 -0.00917 1.98373 A28 1.96356 -0.00031 0.00031 -0.01480 -0.01470 1.94886 A29 1.83362 -0.00067 0.00007 -0.00258 -0.00247 1.83115 A30 1.88082 -0.00047 0.00019 -0.00951 -0.00938 1.87144 A31 1.91868 -0.00093 -0.00003 -0.01343 -0.01338 1.90530 A32 1.88772 0.00115 0.00004 0.01401 0.01407 1.90179 A33 1.91399 -0.00011 -0.00007 -0.00396 -0.00409 1.90990 A34 1.86958 -0.00060 -0.00001 -0.00392 -0.00388 1.86570 A35 1.93562 0.00040 0.00005 0.00840 0.00839 1.94401 A36 1.93724 0.00010 0.00001 -0.00108 -0.00108 1.93616 A37 2.00342 0.00010 -0.00006 0.00159 0.00145 2.00486 A38 1.91491 -0.00037 0.00000 -0.00482 -0.00492 1.90999 A39 1.91797 -0.00035 -0.00010 -0.00902 -0.00906 1.90891 A40 1.88732 0.00073 0.00004 0.01175 0.01182 1.89914 A41 1.93486 0.00008 -0.00001 0.00735 0.00735 1.94220 A42 1.93733 0.00038 0.00002 -0.00081 -0.00079 1.93654 A43 1.87044 -0.00046 0.00005 -0.00440 -0.00432 1.86612 A44 2.00500 -0.00008 0.00007 -0.00340 -0.00341 2.00160 A45 1.89861 0.00091 -0.00003 0.00434 0.00428 1.90288 A46 1.89971 0.00061 0.00007 0.00358 0.00360 1.90331 A47 1.89281 -0.00088 0.00003 -0.00144 -0.00144 1.89138 A48 1.92508 0.00011 -0.00001 0.00299 0.00298 1.92806 A49 1.90502 0.00025 -0.00003 -0.00158 -0.00162 1.90340 A50 1.92504 0.00054 -0.00002 0.00241 0.00241 1.92745 A51 1.90561 -0.00008 0.00001 -0.00224 -0.00222 1.90339 A52 1.90999 0.00004 0.00002 -0.00025 -0.00021 1.90978 A53 1.04968 0.00026 0.00001 0.00938 0.00935 1.05903 A54 1.90341 -0.00144 -0.00001 -0.02032 -0.02034 1.88307 A55 1.90182 -0.00109 -0.00011 -0.01303 -0.01312 1.88870 D1 -1.04009 0.00060 -0.00013 0.00840 0.00818 -1.03192 D2 -3.13074 0.00026 -0.00030 0.01530 0.01489 -3.11584 D3 0.99221 0.00121 0.00035 0.01953 0.01973 1.01194 D4 2.10070 0.00025 -0.00049 0.00540 0.00490 2.10560 D5 0.01006 -0.00009 -0.00067 0.01230 0.01162 0.02167 D6 -2.15018 0.00086 -0.00002 0.01653 0.01645 -2.13373 D7 -0.00379 0.00027 -0.00030 0.00391 0.00364 -0.00015 D8 3.14065 -0.00017 -0.00037 -0.00160 -0.00185 3.13879 D9 3.13863 0.00063 0.00008 0.00700 0.00699 -3.13757 D10 -0.00012 0.00019 0.00001 0.00149 0.00150 0.00138 D11 -1.16482 0.00024 0.00010 -0.00212 -0.00211 -1.16693 D12 0.97846 0.00066 0.00010 0.00110 0.00113 0.97959 D13 3.02565 0.00062 0.00015 -0.00687 -0.00675 3.01890 D14 0.96734 -0.00018 0.00008 -0.00153 -0.00149 0.96585 D15 3.11062 0.00024 0.00008 0.00169 0.00175 3.11237 D16 -1.12537 0.00020 0.00013 -0.00627 -0.00614 -1.13150 D17 3.08522 0.00021 -0.00001 0.00141 0.00136 3.08658 D18 -1.05469 0.00064 -0.00001 0.00464 0.00460 -1.05009 D19 0.99250 0.00059 0.00004 -0.00333 -0.00328 0.98922 D20 -0.94069 -0.00141 -0.00042 -0.02162 -0.02196 -0.96266 D21 -3.07235 -0.00104 -0.00034 -0.02178 -0.02208 -3.09443 D22 1.17459 -0.00072 -0.00037 -0.01826 -0.01860 1.15599 D23 1.05923 -0.00128 0.00008 -0.00956 -0.00943 1.04979 D24 -1.07243 -0.00092 0.00016 -0.00971 -0.00955 -1.08198 D25 -3.10868 -0.00059 0.00013 -0.00620 -0.00607 -3.11474 D26 -3.12277 -0.00031 0.00018 -0.01590 -0.01566 -3.13843 D27 1.02876 0.00005 0.00026 -0.01605 -0.01578 1.01298 D28 -1.00749 0.00038 0.00023 -0.01253 -0.01230 -1.01979 D29 1.03609 0.00009 -0.00018 -0.00492 -0.00503 1.03106 D30 -2.10826 0.00051 -0.00011 0.00041 0.00031 -2.10795 D31 3.12780 -0.00017 0.00016 -0.01277 -0.01254 3.11527 D32 -0.01655 0.00025 0.00024 -0.00744 -0.00720 -0.02374 D33 -0.98616 -0.00147 0.00013 -0.02472 -0.02440 -1.01056 D34 2.15267 -0.00104 0.00021 -0.01939 -0.01906 2.13361 D35 -0.97631 -0.00058 0.00008 0.00113 0.00115 -0.97517 D36 1.16628 -0.00018 0.00006 0.00420 0.00429 1.17057 D37 -3.02286 -0.00049 0.00008 0.00749 0.00750 -3.01537 D38 -3.10930 -0.00013 0.00002 0.00121 0.00121 -3.10809 D39 -0.96671 0.00027 -0.00001 0.00427 0.00435 -0.96235 D40 1.12734 -0.00004 0.00002 0.00757 0.00756 1.13490 D41 1.05459 -0.00053 0.00001 0.00062 0.00069 1.05528 D42 -3.08600 -0.00013 -0.00002 0.00369 0.00383 -3.08217 D43 -0.99196 -0.00043 0.00001 0.00698 0.00704 -0.98492 D44 3.06536 0.00169 -0.00020 0.02309 0.02280 3.08816 D45 -1.18199 0.00111 -0.00021 0.01901 0.01871 -1.16328 D46 0.93288 0.00187 -0.00020 0.02395 0.02362 0.95650 D47 1.07580 0.00059 0.00010 -0.00033 -0.00026 1.07554 D48 3.11164 0.00001 0.00010 -0.00441 -0.00435 3.10729 D49 -1.05667 0.00077 0.00011 0.00052 0.00056 -1.05611 D50 -1.02711 0.00022 -0.00021 0.00940 0.00919 -1.01792 D51 1.00873 -0.00035 -0.00021 0.00532 0.00510 1.01383 D52 3.12360 0.00040 -0.00021 0.01026 0.01001 3.13361 D53 -0.00028 -0.00007 -0.00003 -0.00224 -0.00225 -0.00253 D54 -2.09730 -0.00090 0.00046 -0.03319 -0.03262 -2.12992 D55 2.14447 0.00022 0.00002 -0.01266 -0.01266 2.13181 D56 2.10597 0.00061 0.00025 0.02585 0.02604 2.13201 D57 0.00895 -0.00022 0.00074 -0.00510 -0.00432 0.00463 D58 -2.03247 0.00091 0.00031 0.01543 0.01564 -2.01683 D59 -2.14649 -0.00001 -0.00020 0.01151 0.01134 -2.13515 D60 2.03968 -0.00084 0.00029 -0.01945 -0.01903 2.02065 D61 -0.00173 0.00028 -0.00014 0.00108 0.00093 -0.00081 D62 -1.88387 -0.00003 -0.00012 0.00205 0.00195 -1.88192 D63 2.29565 -0.00026 -0.00030 -0.02363 -0.02394 2.27171 D64 0.20971 -0.00010 0.00014 -0.00725 -0.00711 0.20261 D65 1.88106 0.00047 -0.00007 0.00327 0.00320 1.88426 D66 -0.20667 -0.00035 0.00011 0.00543 0.00554 -0.20113 D67 -2.30383 0.00060 -0.00038 0.02871 0.02835 -2.27547 D68 -1.42790 0.00020 -0.00029 -0.00712 -0.00741 -1.43531 D69 2.80811 -0.00033 -0.00032 -0.01440 -0.01483 2.79327 D70 0.69168 -0.00030 -0.00036 -0.01557 -0.01601 0.67567 D71 0.00465 -0.00045 0.00037 -0.00132 -0.00096 0.00368 D72 2.12620 -0.00108 0.00024 -0.01103 -0.01082 2.11538 D73 -2.08025 -0.00136 0.00031 -0.01229 -0.01197 -2.09222 D74 -2.11769 0.00053 0.00042 0.01269 0.01309 -2.10460 D75 0.00386 -0.00010 0.00029 0.00297 0.00323 0.00710 D76 2.08060 -0.00038 0.00036 0.00171 0.00208 2.08268 D77 2.08939 0.00096 0.00039 0.01284 0.01319 2.10258 D78 -2.07224 0.00033 0.00026 0.00313 0.00333 -2.06891 D79 0.00449 0.00005 0.00033 0.00187 0.00219 0.00668 D80 -0.76264 0.00052 0.00019 0.01830 0.01852 -0.74411 D81 1.00766 0.00004 0.00007 0.01567 0.01568 1.02334 D82 1.41963 0.00006 -0.00035 0.00861 0.00816 1.42779 D83 -0.70013 0.00070 -0.00028 0.01586 0.01559 -0.68454 D84 -2.81674 0.00048 -0.00033 0.01528 0.01495 -2.80179 D85 0.76624 -0.00066 0.00009 -0.01832 -0.01825 0.74798 D86 -1.00675 0.00041 0.00004 -0.00332 -0.00328 -1.01003 D87 0.34784 0.00016 -0.00003 -0.01071 -0.01071 0.33713 D88 -1.76198 -0.00002 -0.00001 -0.01459 -0.01458 -1.77656 D89 2.42220 -0.00030 -0.00001 -0.01513 -0.01513 2.40707 D90 -0.34928 0.00012 -0.00009 0.01165 0.01152 -0.33776 D91 1.76056 0.00003 -0.00010 0.01588 0.01575 1.77631 D92 -2.42327 0.00037 -0.00008 0.01566 0.01557 -2.40770 D93 0.48803 -0.00038 0.00011 -0.00453 -0.00446 0.48357 D94 1.60519 -0.00064 0.00009 -0.00158 -0.00144 1.60375 D95 -1.60242 0.00029 0.00009 -0.00619 -0.00613 -1.60855 D96 -0.48526 0.00003 0.00008 -0.00324 -0.00311 -0.48837 D97 2.58404 0.00002 0.00007 -0.00478 -0.00475 2.57930 D98 -2.58198 -0.00024 0.00006 -0.00183 -0.00173 -2.58371 Item Value Threshold Converged? Maximum Force 0.010960 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.059696 0.001800 NO RMS Displacement 0.012208 0.001200 NO Predicted change in Energy=-9.032776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.183257 0.263298 -0.121327 2 6 0 -1.987453 -0.359233 0.569352 3 6 0 -1.989212 2.229587 0.569589 4 6 0 -3.183907 1.604435 -0.121180 5 1 0 -3.961710 -0.344042 -0.575696 6 1 0 -3.963921 2.210560 -0.574542 7 6 0 -0.729136 0.157747 -0.180231 8 1 0 -0.702587 -0.241696 -1.199083 9 6 0 -0.729062 1.714352 -0.178167 10 1 0 -0.707219 2.119703 -1.194600 11 1 0 -1.996632 3.322663 0.535148 12 1 0 -1.992881 -1.452358 0.535885 13 6 0 -1.955162 1.712866 2.034370 14 1 0 -1.066719 2.110865 2.535363 15 1 0 -2.825152 2.105199 2.570272 16 6 0 -1.957342 0.157928 2.034506 17 1 0 -1.072738 -0.240729 2.542346 18 1 0 -2.831866 -0.232248 2.564573 19 8 0 0.499060 2.080819 0.449431 20 8 0 0.499266 -0.210499 0.445305 21 6 0 1.074257 0.933649 1.041342 22 1 0 0.896958 0.931156 2.128628 23 1 0 2.153878 0.933962 0.847850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514771 0.000000 3 C 2.401957 2.588820 0.000000 4 C 1.341137 2.400901 1.515016 0.000000 5 H 1.086878 2.282336 3.438894 2.146654 0.000000 6 H 2.146315 3.437841 2.282295 1.086898 2.554603 7 C 2.457096 1.553223 2.538216 2.849963 3.295106 8 H 2.751418 2.189077 3.300128 3.275214 3.319785 9 C 2.851642 2.538126 1.553250 2.457966 3.852925 10 H 3.275503 3.300855 2.183562 2.748039 4.128534 11 H 3.346454 3.682066 1.093644 2.189223 4.305837 12 H 2.189155 1.093651 3.682101 3.345783 2.517989 13 C 2.873412 2.537896 1.553623 2.483540 3.881953 14 H 3.866684 3.288516 2.174709 3.434557 4.907773 15 H 3.281089 3.283116 2.171866 2.761048 4.145801 16 C 2.482254 1.554039 2.537473 2.871206 3.329057 17 H 3.435621 2.177947 3.291529 3.867304 4.251944 18 H 2.753743 2.170269 3.278820 3.272706 3.339212 19 O 4.145914 3.485825 2.495609 3.757231 5.179702 20 O 3.755866 2.494249 3.487404 4.144955 4.578273 21 C 4.464034 3.356841 3.359591 4.464681 5.441349 22 H 4.707068 3.523673 3.527960 4.708333 5.704924 23 H 5.465721 4.347474 4.349858 5.466306 6.407823 6 7 8 9 10 6 H 0.000000 7 C 3.851409 0.000000 8 H 4.127943 1.094678 0.000000 9 C 3.296612 1.556606 2.206603 0.000000 10 H 3.316449 2.208777 2.361408 1.094497 0.000000 11 H 2.517620 3.483533 4.169744 2.168460 2.470168 12 H 4.305231 2.168482 2.478039 3.483556 4.172185 13 C 3.330050 2.970857 3.980513 2.529554 3.485560 14 H 4.251497 3.362006 4.428683 2.763057 3.747258 15 H 3.346304 3.968768 4.921508 3.478545 4.319735 16 C 3.879019 2.532499 3.491448 2.971035 3.979761 17 H 4.907418 2.772954 3.759695 3.367736 4.435089 18 H 4.135565 3.479586 4.324237 3.966567 4.917029 19 O 4.580781 2.367097 3.091219 1.427046 2.039476 20 O 5.178962 1.426840 2.037017 2.366972 3.094307 21 C 5.442869 2.312249 3.091621 2.312717 3.095129 22 H 5.707201 2.927999 3.873989 2.928931 3.876838 23 H 6.409396 3.157726 3.705604 3.158015 3.709914 11 12 13 14 15 11 H 0.000000 12 H 4.775023 0.000000 13 C 2.200189 3.502217 0.000000 14 H 2.516754 4.189540 1.094864 0.000000 15 H 2.512049 4.181820 1.094532 1.758789 0.000000 16 C 3.502166 2.200033 1.554940 2.204095 2.198183 17 H 4.192874 2.518054 2.203009 2.351613 2.928330 18 H 4.177747 2.511601 2.198453 2.933731 2.337464 19 O 2.788907 4.324417 2.944592 2.608386 3.943215 20 O 4.326755 2.785895 3.499811 3.494193 4.574899 21 C 3.923516 3.918654 3.281869 2.863864 4.349201 22 H 4.078155 4.070520 2.958808 2.326623 3.927789 23 H 4.799000 4.794523 4.347267 3.821655 5.397154 16 17 18 19 20 16 C 0.000000 17 H 1.095151 0.000000 18 H 1.094532 1.759289 0.000000 19 O 3.499126 3.498632 4.573748 0.000000 20 O 2.948935 2.621009 3.948190 2.291322 0.000000 21 C 3.283095 2.870847 4.351706 1.413227 1.412427 22 H 2.958677 2.328986 3.930354 2.073584 2.072465 23 H 4.348852 3.829134 5.400446 2.052423 2.051725 21 22 23 21 C 0.000000 22 H 1.101650 0.000000 23 H 1.096823 1.794505 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019456 -0.673391 -0.665027 2 6 0 -0.795195 -1.294320 -0.024588 3 6 0 -0.796875 1.294492 -0.030889 4 6 0 -2.020064 0.667741 -0.668277 5 1 0 -2.816664 -1.281784 -1.084099 6 1 0 -2.818757 1.272813 -1.089377 7 6 0 0.429890 -0.779424 -0.828673 8 1 0 0.412785 -1.181470 -1.846704 9 6 0 0.430093 0.777180 -0.830590 10 1 0 0.408411 1.179934 -1.848059 11 1 0 -0.805734 2.387478 -0.067772 12 1 0 -0.802079 -2.387527 -0.054998 13 6 0 -0.700159 0.781505 1.432407 14 1 0 0.208929 1.180661 1.893886 15 1 0 -1.546398 1.175322 2.004060 16 6 0 -0.702372 -0.773428 1.436608 17 1 0 0.203153 -1.170907 1.907128 18 1 0 -1.553410 -1.162131 2.004624 19 8 0 1.683967 1.145081 -0.257084 20 8 0 1.683937 -1.146240 -0.255362 21 6 0 2.283949 -0.000653 0.312588 22 1 0 2.153361 -0.000348 1.406470 23 1 0 3.354296 -0.000980 0.073052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0088578 1.1818804 1.0836658 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 676.8606185088 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= 7.28D-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= 0.999996 -0.001544 -0.001936 0.001134 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584720067 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0092 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 0.000852839 0.001380247 -0.000759383 2 6 0.001365938 -0.000734976 -0.002303986 3 6 0.001321967 0.000419690 -0.001876319 4 6 0.000727275 -0.001204041 -0.000717535 5 1 -0.000293321 0.000090285 0.000443869 6 1 -0.000245015 -0.000060831 0.000394562 7 6 -0.000118638 0.002842702 0.001077784 8 1 -0.001296787 -0.001002442 0.000733818 9 6 -0.000690887 -0.002519543 0.001097261 10 1 -0.000511564 0.000639742 0.000453781 11 1 -0.001718586 0.000375275 0.001161330 12 1 -0.001717415 -0.000380699 0.001114827 13 6 0.000031577 0.000230506 -0.000107126 14 1 -0.000001906 0.000017386 -0.000186812 15 1 -0.000029088 0.000003470 -0.000036916 16 6 0.000499823 -0.000063055 -0.000200473 17 1 -0.000126116 -0.000181295 -0.000448513 18 1 0.000035799 0.000052401 0.000053993 19 8 0.000665535 -0.000343085 -0.000078066 20 8 0.000826397 0.000140190 -0.000031135 21 6 0.000445508 0.000153614 -0.000264849 22 1 0.000008233 0.000101506 0.000480948 23 1 -0.000031567 0.000042954 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842702 RMS 0.000868124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001170361 RMS 0.000356759 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 10 11 DE= -7.60D-04 DEPred=-9.03D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.7894D+00 4.9262D-01 Trust test= 8.41D-01 RLast= 1.64D-01 DXMaxT set to 1.06D+00 ITU= 1 0 -1 0 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00137 0.00202 0.00562 0.01043 Eigenvalues --- 0.01332 0.01378 0.01438 0.01493 0.01798 Eigenvalues --- 0.01810 0.02085 0.02453 0.02709 0.03002 Eigenvalues --- 0.03031 0.03191 0.03576 0.03988 0.04138 Eigenvalues --- 0.04455 0.04772 0.04932 0.04957 0.05670 Eigenvalues --- 0.05695 0.05822 0.06422 0.06470 0.07386 Eigenvalues --- 0.08586 0.09029 0.10195 0.10875 0.11414 Eigenvalues --- 0.11829 0.14740 0.15140 0.15681 0.17903 Eigenvalues --- 0.18572 0.19024 0.23115 0.23887 0.26754 Eigenvalues --- 0.27224 0.29516 0.29973 0.30760 0.31855 Eigenvalues --- 0.32435 0.32870 0.34185 0.35297 0.35318 Eigenvalues --- 0.35442 0.35521 0.36344 0.38201 0.38253 Eigenvalues --- 0.40738 0.41754 0.43753 RFO step: Lambda=-3.41953734D-04 EMin= 8.70666954D-04 Quartic linear search produced a step of -0.13233. Iteration 1 RMS(Cart)= 0.00939011 RMS(Int)= 0.00010634 Iteration 2 RMS(Cart)= 0.00010321 RMS(Int)= 0.00004681 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86250 -0.00013 -0.00096 0.00075 -0.00021 2.86230 R2 2.53438 -0.00110 -0.00150 -0.00019 -0.00167 2.53272 R3 2.05390 -0.00003 -0.00004 -0.00002 -0.00007 2.05383 R4 2.93517 -0.00110 0.00415 0.00208 0.00616 2.94133 R5 2.06670 0.00035 -0.00002 0.00106 0.00104 2.06774 R6 2.93671 -0.00031 0.00020 -0.00244 -0.00227 2.93444 R7 2.86297 -0.00019 -0.00118 -0.00020 -0.00138 2.86159 R8 2.93522 -0.00074 0.00921 -0.01869 -0.00947 2.92575 R9 2.06669 0.00035 -0.00002 0.00108 0.00106 2.06774 R10 2.93592 -0.00034 0.00002 0.00023 0.00024 2.93616 R11 2.05394 -0.00002 -0.00004 -0.00012 -0.00015 2.05378 R12 2.06864 -0.00035 -0.00076 0.00012 -0.00064 2.06800 R13 2.94156 -0.00075 -0.00085 0.00020 -0.00066 2.94090 R14 2.69634 0.00078 -0.00001 0.00268 0.00264 2.69897 R15 2.06830 -0.00019 -0.00075 0.00121 0.00046 2.06876 R16 2.69673 0.00056 -0.00033 0.00268 0.00239 2.69912 R17 2.06899 0.00005 0.00027 -0.00079 -0.00056 2.06843 R18 2.06836 0.00001 0.00006 0.00005 0.00010 2.06847 R19 2.93841 -0.00014 -0.00004 -0.00057 -0.00071 2.93770 R20 4.39668 0.00020 0.00174 0.02498 0.02675 4.42343 R21 2.06953 -0.00005 0.00020 -0.00207 -0.00190 2.06764 R22 2.06837 -0.00002 0.00003 0.00013 0.00016 2.06853 R23 4.40115 0.00028 -0.00013 0.03290 0.03287 4.43401 R24 2.67061 -0.00054 -0.00034 -0.00066 -0.00096 2.66965 R25 2.66910 -0.00032 -0.00031 0.00337 0.00299 2.67209 R26 2.08182 0.00021 -0.00019 0.00128 0.00114 2.08296 R27 2.07269 -0.00003 -0.00005 0.00045 0.00040 2.07309 A1 1.99468 0.00017 0.00109 0.00268 0.00374 1.99843 A2 2.12513 0.00001 -0.00116 -0.00079 -0.00211 2.12302 A3 2.16336 -0.00018 0.00007 -0.00178 -0.00188 2.16148 A4 1.85741 -0.00028 -0.00157 -0.00019 -0.00173 1.85568 A5 1.97459 -0.00017 -0.00003 -0.00849 -0.00859 1.96599 A6 1.88432 0.00029 0.00165 0.00423 0.00587 1.89019 A7 1.89857 0.00102 0.00157 0.02412 0.02568 1.92425 A8 1.90555 -0.00041 -0.00132 -0.01185 -0.01319 1.89236 A9 1.94075 -0.00047 -0.00043 -0.00804 -0.00837 1.93238 A10 1.85812 -0.00035 -0.00266 0.00027 -0.00238 1.85575 A11 1.97438 -0.00023 0.00037 -0.00933 -0.00907 1.96531 A12 1.88590 0.00036 0.00202 -0.00075 0.00128 1.88719 A13 1.89852 0.00106 0.00206 0.02313 0.02524 1.92376 A14 1.90263 -0.00034 -0.00187 -0.00159 -0.00351 1.89912 A15 1.94149 -0.00051 -0.00014 -0.01120 -0.01138 1.93010 A16 1.99578 0.00016 0.00111 -0.00044 0.00066 1.99644 A17 2.16273 -0.00014 0.00007 0.00011 0.00005 2.16278 A18 2.12467 -0.00002 -0.00118 0.00039 -0.00093 2.12375 A19 1.92556 -0.00117 -0.00397 -0.01361 -0.01756 1.90799 A20 1.90948 0.00023 0.00039 -0.00094 -0.00056 1.90892 A21 1.98230 0.00041 0.00136 0.00504 0.00638 1.98868 A22 1.94564 0.00062 0.00153 0.00804 0.00958 1.95522 A23 1.86814 0.00014 0.00104 0.00202 0.00304 1.87118 A24 1.83119 -0.00014 -0.00005 0.00065 0.00059 1.83178 A25 1.90955 0.00012 -0.00048 0.00499 0.00450 1.91405 A26 1.91816 -0.00073 -0.00393 0.00920 0.00528 1.92344 A27 1.98373 0.00035 0.00121 -0.00034 0.00087 1.98461 A28 1.94886 0.00040 0.00195 -0.00547 -0.00352 1.94534 A29 1.83115 -0.00004 0.00033 -0.00151 -0.00121 1.82994 A30 1.87144 -0.00005 0.00124 -0.00787 -0.00662 1.86482 A31 1.90530 0.00016 0.00177 -0.00608 -0.00429 1.90101 A32 1.90179 -0.00006 -0.00186 0.00239 0.00053 1.90232 A33 1.90990 -0.00008 0.00054 0.00158 0.00212 1.91202 A34 1.86570 0.00004 0.00051 -0.00012 0.00040 1.86610 A35 1.94401 0.00008 -0.00111 0.00249 0.00135 1.94536 A36 1.93616 -0.00013 0.00014 -0.00041 -0.00025 1.93592 A37 2.00486 0.00001 -0.00019 0.00845 0.00824 2.01310 A38 1.90999 0.00007 0.00065 0.00103 0.00169 1.91168 A39 1.90891 0.00010 0.00120 -0.01103 -0.00975 1.89915 A40 1.89914 -0.00009 -0.00156 0.00592 0.00433 1.90347 A41 1.94220 0.00010 -0.00097 0.00635 0.00527 1.94747 A42 1.93654 -0.00023 0.00010 -0.00159 -0.00147 1.93507 A43 1.86612 0.00005 0.00057 -0.00088 -0.00027 1.86585 A44 2.00160 0.00001 0.00045 0.00993 0.01024 2.01183 A45 1.90288 0.00020 -0.00057 0.00485 0.00426 1.90715 A46 1.90331 0.00011 -0.00048 0.00288 0.00241 1.90572 A47 1.89138 -0.00012 0.00019 -0.00184 -0.00168 1.88970 A48 1.92806 -0.00006 -0.00039 0.00110 0.00074 1.92879 A49 1.90340 0.00005 0.00021 -0.00008 0.00014 1.90355 A50 1.92745 -0.00017 -0.00032 0.00224 0.00195 1.92941 A51 1.90339 0.00010 0.00029 -0.00033 -0.00005 1.90334 A52 1.90978 0.00020 0.00003 -0.00112 -0.00112 1.90866 A53 1.05903 -0.00001 -0.00124 -0.00366 -0.00496 1.05406 A54 1.88307 -0.00013 0.00269 -0.01516 -0.01253 1.87054 A55 1.88870 -0.00024 0.00174 -0.02696 -0.02516 1.86354 D1 -1.03192 0.00010 -0.00108 0.00527 0.00420 -1.02772 D2 -3.11584 -0.00088 -0.00197 -0.01941 -0.02130 -3.13715 D3 1.01194 -0.00037 -0.00261 -0.00651 -0.00912 1.00282 D4 2.10560 0.00059 -0.00065 0.03241 0.03175 2.13735 D5 0.02167 -0.00038 -0.00154 0.00774 0.00625 0.02792 D6 -2.13373 0.00012 -0.00218 0.02064 0.01843 -2.11530 D7 -0.00015 -0.00002 -0.00048 0.00208 0.00158 0.00142 D8 3.13879 0.00047 0.00025 0.02620 0.02641 -3.11798 D9 -3.13757 -0.00053 -0.00093 -0.02575 -0.02666 3.11895 D10 0.00138 -0.00005 -0.00020 -0.00163 -0.00183 -0.00045 D11 -1.16693 -0.00031 0.00028 -0.01036 -0.01009 -1.17702 D12 0.97959 -0.00016 -0.00015 -0.00989 -0.00999 0.96960 D13 3.01890 0.00007 0.00089 -0.00660 -0.00568 3.01322 D14 0.96585 -0.00011 0.00020 -0.00707 -0.00682 0.95904 D15 3.11237 0.00005 -0.00023 -0.00660 -0.00671 3.10566 D16 -1.13150 0.00028 0.00081 -0.00331 -0.00240 -1.13391 D17 3.08658 -0.00030 -0.00018 -0.00928 -0.00950 3.07708 D18 -1.05009 -0.00015 -0.00061 -0.00881 -0.00939 -1.05948 D19 0.98922 0.00008 0.00043 -0.00552 -0.00508 0.98414 D20 -0.96266 0.00046 0.00291 0.01148 0.01438 -0.94828 D21 -3.09443 0.00023 0.00292 0.01000 0.01300 -3.08142 D22 1.15599 0.00016 0.00246 0.01385 0.01632 1.17231 D23 1.04979 0.00007 0.00125 0.00733 0.00857 1.05837 D24 -1.08198 -0.00016 0.00126 0.00585 0.00720 -1.07478 D25 -3.11474 -0.00022 0.00080 0.00970 0.01052 -3.10422 D26 -3.13843 0.00078 0.00207 0.02457 0.02665 -3.11178 D27 1.01298 0.00055 0.00209 0.02309 0.02528 1.03826 D28 -1.01979 0.00049 0.00163 0.02694 0.02860 -0.99119 D29 1.03106 -0.00010 0.00067 -0.00123 -0.00060 1.03046 D30 -2.10795 -0.00058 -0.00004 -0.02477 -0.02482 -2.13277 D31 3.11527 0.00085 0.00166 0.02204 0.02366 3.13892 D32 -0.02374 0.00037 0.00095 -0.00149 -0.00057 -0.02431 D33 -1.01056 0.00030 0.00323 0.00085 0.00407 -1.00649 D34 2.13361 -0.00018 0.00252 -0.02268 -0.02015 2.11346 D35 -0.97517 0.00005 -0.00015 -0.00472 -0.00487 -0.98003 D36 1.17057 0.00016 -0.00057 -0.00224 -0.00279 1.16778 D37 -3.01537 -0.00019 -0.00099 -0.00596 -0.00692 -3.02228 D38 -3.10809 -0.00007 -0.00016 -0.00674 -0.00693 -3.11502 D39 -0.96235 0.00004 -0.00058 -0.00426 -0.00486 -0.96721 D40 1.13490 -0.00031 -0.00100 -0.00798 -0.00898 1.12591 D41 1.05528 0.00011 -0.00009 -0.00625 -0.00637 1.04892 D42 -3.08217 0.00022 -0.00051 -0.00377 -0.00429 -3.08646 D43 -0.98492 -0.00013 -0.00093 -0.00749 -0.00841 -0.99333 D44 3.08816 -0.00021 -0.00302 0.00498 0.00194 3.09009 D45 -1.16328 -0.00011 -0.00248 0.00279 0.00032 -1.16295 D46 0.95650 -0.00036 -0.00313 0.00476 0.00167 0.95817 D47 1.07554 0.00018 0.00003 0.00589 0.00588 1.08143 D48 3.10729 0.00028 0.00058 0.00370 0.00427 3.11157 D49 -1.05611 0.00004 -0.00007 0.00567 0.00561 -1.05050 D50 -1.01792 -0.00060 -0.00122 -0.01480 -0.01602 -1.03394 D51 1.01383 -0.00050 -0.00067 -0.01698 -0.01763 0.99620 D52 3.13361 -0.00074 -0.00132 -0.01501 -0.01629 3.11732 D53 -0.00253 0.00006 0.00030 0.00823 0.00853 0.00600 D54 -2.12992 0.00063 0.00432 -0.00321 0.00109 -2.12882 D55 2.13181 0.00052 0.00168 0.00963 0.01128 2.14309 D56 2.13201 -0.00085 -0.00345 -0.00427 -0.00771 2.12430 D57 0.00463 -0.00027 0.00057 -0.01571 -0.01515 -0.01052 D58 -2.01683 -0.00039 -0.00207 -0.00287 -0.00496 -2.02179 D59 -2.13515 -0.00046 -0.00150 0.00236 0.00090 -2.13425 D60 2.02065 0.00011 0.00252 -0.00907 -0.00654 2.01411 D61 -0.00081 -0.00001 -0.00012 0.00376 0.00365 0.00285 D62 -1.88192 -0.00041 -0.00026 -0.01280 -0.01306 -1.89499 D63 2.27171 0.00071 0.00317 -0.00025 0.00292 2.27464 D64 0.20261 0.00000 0.00094 -0.01074 -0.00982 0.19279 D65 1.88426 0.00030 -0.00042 0.00902 0.00855 1.89282 D66 -0.20113 -0.00001 -0.00073 0.00408 0.00335 -0.19778 D67 -2.27547 -0.00043 -0.00375 0.01487 0.01110 -2.26437 D68 -1.43531 -0.00017 0.00098 -0.00197 -0.00096 -1.43627 D69 2.79327 -0.00020 0.00196 -0.00153 0.00044 2.79372 D70 0.67567 -0.00012 0.00212 -0.00244 -0.00031 0.67536 D71 0.00368 -0.00004 0.00013 -0.00950 -0.00939 -0.00571 D72 2.11538 0.00020 0.00143 -0.01852 -0.01709 2.09829 D73 -2.09222 0.00018 0.00158 -0.01652 -0.01494 -2.10716 D74 -2.10460 -0.00023 -0.00173 -0.00454 -0.00629 -2.11089 D75 0.00710 0.00001 -0.00043 -0.01356 -0.01399 -0.00689 D76 2.08268 -0.00001 -0.00028 -0.01157 -0.01184 2.07084 D77 2.10258 -0.00024 -0.00175 -0.00576 -0.00751 2.09507 D78 -2.06891 -0.00001 -0.00044 -0.01478 -0.01521 -2.08411 D79 0.00668 -0.00003 -0.00029 -0.01278 -0.01306 -0.00638 D80 -0.74411 0.00018 -0.00245 0.01304 0.01051 -0.73360 D81 1.02334 -0.00003 -0.00207 -0.01152 -0.01350 1.00984 D82 1.42779 0.00034 -0.00108 0.02220 0.02115 1.44894 D83 -0.68454 0.00012 -0.00206 0.02416 0.02216 -0.66238 D84 -2.80179 0.00031 -0.00198 0.02290 0.02100 -2.78080 D85 0.74798 -0.00016 0.00242 -0.02253 -0.02007 0.72791 D86 -1.01003 -0.00012 0.00043 -0.01769 -0.01734 -1.02737 D87 0.33713 0.00000 0.00142 -0.01162 -0.01019 0.32694 D88 -1.77656 0.00033 0.00193 -0.01387 -0.01198 -1.78854 D89 2.40707 0.00008 0.00200 -0.01312 -0.01114 2.39593 D90 -0.33776 0.00001 -0.00152 0.01461 0.01308 -0.32468 D91 1.77631 -0.00025 -0.00208 0.01616 0.01411 1.79042 D92 -2.40770 -0.00004 -0.00206 0.01595 0.01390 -2.39380 D93 0.48357 -0.00013 0.00059 0.01084 0.01133 0.49489 D94 1.60375 -0.00021 0.00019 -0.00163 -0.00138 1.60236 D95 -1.60855 0.00018 0.00081 0.01098 0.01169 -1.59686 D96 -0.48837 0.00009 0.00041 -0.00149 -0.00102 -0.48939 D97 2.57930 0.00003 0.00063 0.01071 0.01125 2.59054 D98 -2.58371 -0.00006 0.00023 -0.00176 -0.00146 -2.58517 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.058185 0.001800 NO RMS Displacement 0.009384 0.001200 NO Predicted change in Energy=-1.935045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180797 0.267634 -0.132580 2 6 0 -1.993500 -0.363080 0.565077 3 6 0 -1.987332 2.230585 0.565875 4 6 0 -3.178525 1.607887 -0.131528 5 1 0 -3.970908 -0.335978 -0.571445 6 1 0 -3.965681 2.216016 -0.569402 7 6 0 -0.725606 0.156357 -0.173347 8 1 0 -0.703352 -0.254571 -1.187359 9 6 0 -0.729969 1.712609 -0.174247 10 1 0 -0.699183 2.112616 -1.192826 11 1 0 -2.013503 3.324315 0.547199 12 1 0 -2.023671 -1.456631 0.542375 13 6 0 -1.957348 1.709723 2.029414 14 1 0 -1.070738 2.110607 2.530701 15 1 0 -2.829236 2.099481 2.564221 16 6 0 -1.956046 0.155158 2.028409 17 1 0 -1.066416 -0.246880 2.522452 18 1 0 -2.824157 -0.235895 2.568455 19 8 0 0.498792 2.082432 0.453009 20 8 0 0.502758 -0.208365 0.457491 21 6 0 1.082828 0.939991 1.044198 22 1 0 0.918580 0.942449 2.134142 23 1 0 2.160471 0.941525 0.838851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514662 0.000000 3 C 2.401119 2.593672 0.000000 4 C 1.340255 2.402968 1.514287 0.000000 5 H 1.086842 2.280912 3.437342 2.144764 0.000000 6 H 2.145471 3.439226 2.280994 1.086816 2.552000 7 C 2.458050 1.556483 2.537878 2.850527 3.306488 8 H 2.742807 2.178827 3.301278 3.272615 3.326094 9 C 2.845390 2.539999 1.548239 2.451167 3.854629 10 H 3.269019 3.300689 2.183180 2.743764 4.133511 11 H 3.341852 3.687492 1.094202 2.182675 4.298900 12 H 2.183483 1.094203 3.687470 3.343517 2.507627 13 C 2.872397 2.538129 1.553750 2.484213 3.873472 14 H 3.865484 3.291549 2.171423 3.432632 4.901028 15 H 3.279024 3.280128 2.172413 2.762378 4.131257 16 C 2.486471 1.552840 2.539169 2.875796 3.325676 17 H 3.432860 2.168941 3.288481 3.865848 4.244551 18 H 2.770618 2.172484 3.285441 3.288619 3.344252 19 O 4.144367 3.493509 2.493090 3.753603 5.184249 20 O 3.760763 2.503361 3.487230 4.146994 4.592242 21 C 4.473854 3.375106 3.364566 4.470743 5.456982 22 H 4.732683 3.556202 3.544443 4.728883 5.732510 23 H 5.470553 4.362616 4.352064 5.467225 6.419873 6 7 8 9 10 6 H 0.000000 7 C 3.859681 0.000000 8 H 4.138654 1.094339 0.000000 9 C 3.298393 1.556258 2.212895 0.000000 10 H 3.327064 2.206125 2.367198 1.094740 0.000000 11 H 2.507214 3.494828 4.187316 2.183012 2.494661 12 H 4.300673 2.190653 2.485994 3.497327 4.183864 13 C 3.323188 2.963492 3.972227 2.522417 3.482546 14 H 4.242929 3.354115 4.421879 2.755227 3.742019 15 H 3.335369 3.961726 4.912769 3.472147 4.318877 16 C 3.877420 2.522243 3.475383 2.963210 3.973374 17 H 4.902158 2.747013 3.727543 3.350370 4.416488 18 H 4.142595 3.474946 4.313270 3.962916 4.917138 19 O 4.581996 2.366693 3.097990 1.428311 2.035885 20 O 5.186432 1.428235 2.040189 2.368301 3.091143 21 C 5.451549 2.316663 3.097946 2.316847 3.091098 22 H 5.726004 2.940372 3.885343 2.939306 3.880098 23 H 6.413832 3.157606 3.706435 3.158414 3.698214 11 12 13 14 15 11 H 0.000000 12 H 4.780959 0.000000 13 C 2.192492 3.498783 0.000000 14 H 2.509218 4.193652 1.094566 0.000000 15 H 2.496802 4.169261 1.094587 1.758853 0.000000 16 C 3.498691 2.193339 1.554566 2.204507 2.197714 17 H 4.189514 2.510088 2.205706 2.357505 2.935079 18 H 4.173455 2.497194 2.197123 2.929501 2.335385 19 O 2.804063 4.346927 2.942208 2.604040 3.941228 20 O 4.338138 2.819258 3.493154 3.485932 4.568003 21 C 3.939451 3.955497 3.287218 2.866684 4.354209 22 H 4.097411 4.116569 2.978361 2.340777 3.945860 23 H 4.815060 4.831779 4.354767 3.830120 5.405085 16 17 18 19 20 16 C 0.000000 17 H 1.094146 0.000000 18 H 1.094618 1.758377 0.000000 19 O 3.496069 3.486856 4.570748 0.000000 20 O 2.940349 2.593811 3.940214 2.290805 0.000000 21 C 3.289284 2.865858 4.355524 1.412719 1.414011 22 H 2.982361 2.346379 3.947809 2.074124 2.075678 23 H 4.356505 3.828788 5.405956 2.052248 2.053216 21 22 23 21 C 0.000000 22 H 1.102253 0.000000 23 H 1.097034 1.794456 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022682 -0.662312 -0.670917 2 6 0 -0.804277 -1.297428 -0.033487 3 6 0 -0.794813 1.296198 -0.021338 4 6 0 -2.018676 0.677920 -0.663957 5 1 0 -2.833572 -1.263099 -1.074325 6 1 0 -2.825041 1.288853 -1.061076 7 6 0 0.427634 -0.775964 -0.829170 8 1 0 0.401014 -1.182303 -1.844925 9 6 0 0.425192 0.780279 -0.822874 10 1 0 0.407897 1.184880 -1.839956 11 1 0 -0.820468 2.390028 -0.033835 12 1 0 -0.836872 -2.390833 -0.059635 13 6 0 -0.695763 0.768659 1.436753 14 1 0 0.214236 1.166336 1.897003 15 1 0 -1.540679 1.156892 2.014259 16 6 0 -0.696467 -0.785886 1.428708 17 1 0 0.215193 -1.191093 1.877973 18 1 0 -1.538343 -1.178483 2.007760 19 8 0 1.682917 1.145966 -0.253249 20 8 0 1.684209 -1.144831 -0.259246 21 6 0 2.293028 0.000241 0.304293 22 1 0 2.180920 -0.002083 1.400827 23 1 0 3.359660 0.001584 0.047820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115505 1.1811942 1.0816147 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 676.7724876353 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= 7.27D-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= 0.999993 -0.003465 -0.001281 0.000490 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584820208 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0092 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 -0.000179603 0.000707398 0.000567008 2 6 0.001704964 0.001106845 -0.001133773 3 6 -0.001191312 0.000379996 -0.000472270 4 6 -0.000235244 -0.001061878 0.000459137 5 1 0.000088327 -0.000036035 -0.000216486 6 1 0.000052425 -0.000040770 -0.000218629 7 6 -0.001821970 -0.000750845 0.001177488 8 1 0.000247531 0.000263762 -0.000035346 9 6 0.002425593 -0.001229507 -0.000743864 10 1 -0.001163189 0.000634457 0.000513700 11 1 0.000436014 -0.000072065 -0.000276562 12 1 0.000512718 0.000160768 -0.000257937 13 6 0.000087234 -0.000262135 0.000219172 14 1 0.000123422 -0.000035311 0.000164591 15 1 -0.000005485 -0.000007810 -0.000112122 16 6 -0.001050688 0.000080431 0.000351304 17 1 0.000358880 0.000140933 0.000327728 18 1 -0.000040889 -0.000005109 -0.000010736 19 8 0.000596953 -0.000029324 0.000403905 20 8 -0.000158339 0.000466625 0.000180091 21 6 -0.000437937 -0.000197534 -0.000915532 22 1 -0.000245437 -0.000157253 0.000071980 23 1 -0.000103969 -0.000055636 -0.000042847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425593 RMS 0.000650528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483525 RMS 0.000233924 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 DE= -1.00D-04 DEPred=-1.94D-04 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.7894D+00 4.4134D-01 Trust test= 5.18D-01 RLast= 1.47D-01 DXMaxT set to 1.06D+00 ITU= 1 1 0 -1 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00089 0.00138 0.00212 0.00602 0.01002 Eigenvalues --- 0.01325 0.01396 0.01437 0.01746 0.01799 Eigenvalues --- 0.01877 0.02088 0.02452 0.02781 0.03004 Eigenvalues --- 0.03186 0.03411 0.03562 0.04021 0.04199 Eigenvalues --- 0.04471 0.04849 0.04933 0.04994 0.05643 Eigenvalues --- 0.05709 0.05889 0.06444 0.06570 0.07526 Eigenvalues --- 0.08537 0.09012 0.09533 0.10824 0.11349 Eigenvalues --- 0.11772 0.13432 0.14711 0.15248 0.16771 Eigenvalues --- 0.18244 0.18651 0.23033 0.23902 0.26763 Eigenvalues --- 0.27255 0.29441 0.29970 0.30842 0.31841 Eigenvalues --- 0.32436 0.32869 0.34157 0.35297 0.35329 Eigenvalues --- 0.35444 0.35484 0.36324 0.38200 0.38266 Eigenvalues --- 0.40748 0.41834 0.43532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.29583059D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68106 0.31894 Iteration 1 RMS(Cart)= 0.00667201 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00004846 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86230 -0.00007 0.00007 -0.00071 -0.00064 2.86165 R2 2.53272 -0.00092 0.00053 -0.00141 -0.00089 2.53183 R3 2.05383 0.00004 0.00002 0.00006 0.00008 2.05392 R4 2.94133 -0.00148 -0.00196 -0.00962 -0.01159 2.92973 R5 2.06774 -0.00017 -0.00033 0.00027 -0.00006 2.06768 R6 2.93444 0.00026 0.00072 0.00179 0.00250 2.93694 R7 2.86159 -0.00001 0.00044 0.00061 0.00104 2.86263 R8 2.92575 0.00042 0.00302 0.00092 0.00395 2.92970 R9 2.06774 -0.00008 -0.00034 0.00016 -0.00017 2.06757 R10 2.93616 0.00022 -0.00008 0.00065 0.00058 2.93674 R11 2.05378 0.00003 0.00005 0.00009 0.00014 2.05392 R12 2.06800 -0.00006 0.00020 -0.00013 0.00008 2.06808 R13 2.94090 -0.00035 0.00021 -0.00118 -0.00097 2.93994 R14 2.69897 -0.00032 -0.00084 0.00091 0.00008 2.69905 R15 2.06876 -0.00028 -0.00015 -0.00090 -0.00105 2.06771 R16 2.69912 0.00014 -0.00076 -0.00013 -0.00090 2.69822 R17 2.06843 0.00026 0.00018 0.00030 0.00049 2.06892 R18 2.06847 -0.00005 -0.00003 -0.00006 -0.00009 2.06838 R19 2.93770 -0.00030 0.00023 -0.00032 -0.00008 2.93762 R20 4.42343 0.00016 -0.00853 0.01436 0.00581 4.42924 R21 2.06764 0.00013 0.00061 0.00049 0.00109 2.06873 R22 2.06853 0.00003 -0.00005 -0.00013 -0.00019 2.06834 R23 4.43401 -0.00035 -0.01048 -0.01598 -0.02646 4.40755 R24 2.66965 -0.00044 0.00031 -0.00065 -0.00034 2.66931 R25 2.67209 -0.00049 -0.00095 -0.00170 -0.00265 2.66944 R26 2.08296 0.00039 -0.00036 0.00092 0.00056 2.08352 R27 2.07309 -0.00009 -0.00013 -0.00044 -0.00057 2.07252 A1 1.99843 0.00017 -0.00119 -0.00099 -0.00218 1.99625 A2 2.12302 -0.00009 0.00067 0.00022 0.00095 2.12397 A3 2.16148 -0.00007 0.00060 0.00067 0.00132 2.16280 A4 1.85568 0.00013 0.00055 -0.00156 -0.00100 1.85468 A5 1.96599 0.00005 0.00274 -0.00205 0.00070 1.96669 A6 1.89019 -0.00022 -0.00187 -0.00284 -0.00469 1.88550 A7 1.92425 -0.00039 -0.00819 0.00673 -0.00145 1.92281 A8 1.89236 0.00043 0.00421 0.00446 0.00864 1.90100 A9 1.93238 0.00003 0.00267 -0.00448 -0.00184 1.93054 A10 1.85575 0.00003 0.00076 0.00271 0.00347 1.85921 A11 1.96531 0.00017 0.00289 -0.00196 0.00096 1.96628 A12 1.88719 -0.00008 -0.00041 -0.00211 -0.00250 1.88469 A13 1.92376 -0.00018 -0.00805 0.00290 -0.00515 1.91861 A14 1.89912 -0.00003 0.00112 0.00003 0.00112 1.90024 A15 1.93010 0.00008 0.00363 -0.00144 0.00220 1.93230 A16 1.99644 -0.00011 -0.00021 0.00080 0.00057 1.99701 A17 2.16278 -0.00001 -0.00001 -0.00097 -0.00094 2.16184 A18 2.12375 0.00013 0.00030 0.00009 0.00043 2.12418 A19 1.90799 0.00000 0.00560 -0.00032 0.00527 1.91327 A20 1.90892 0.00027 0.00018 0.00480 0.00496 1.91388 A21 1.98868 0.00004 -0.00203 0.00028 -0.00174 1.98694 A22 1.95522 -0.00019 -0.00305 -0.00162 -0.00467 1.95055 A23 1.87118 -0.00001 -0.00097 -0.00187 -0.00283 1.86835 A24 1.83178 -0.00013 -0.00019 -0.00150 -0.00169 1.83009 A25 1.91405 -0.00031 -0.00144 -0.00401 -0.00547 1.90859 A26 1.92344 -0.00065 -0.00168 -0.01739 -0.01902 1.90442 A27 1.98461 0.00018 -0.00028 0.00823 0.00797 1.99257 A28 1.94534 0.00051 0.00112 0.01062 0.01165 1.95699 A29 1.82994 0.00013 0.00039 0.00101 0.00139 1.83134 A30 1.86482 0.00021 0.00211 0.00322 0.00532 1.87014 A31 1.90101 0.00002 0.00137 0.00061 0.00198 1.90299 A32 1.90232 -0.00007 -0.00017 0.00026 0.00010 1.90243 A33 1.91202 -0.00001 -0.00067 -0.00087 -0.00155 1.91046 A34 1.86610 0.00009 -0.00013 0.00020 0.00007 1.86617 A35 1.94536 -0.00007 -0.00043 -0.00007 -0.00049 1.94487 A36 1.93592 0.00005 0.00008 -0.00009 -0.00001 1.93590 A37 2.01310 -0.00015 -0.00263 -0.00707 -0.00969 2.00342 A38 1.91168 -0.00023 -0.00054 -0.00001 -0.00056 1.91113 A39 1.89915 -0.00020 0.00311 -0.00034 0.00275 1.90190 A40 1.90347 0.00027 -0.00138 0.00022 -0.00115 1.90231 A41 1.94747 0.00012 -0.00168 -0.00087 -0.00253 1.94494 A42 1.93507 0.00008 0.00047 0.00055 0.00102 1.93608 A43 1.86585 -0.00004 0.00009 0.00046 0.00056 1.86641 A44 2.01183 -0.00005 -0.00327 0.00191 -0.00139 2.01045 A45 1.90715 -0.00028 -0.00136 -0.00193 -0.00331 1.90384 A46 1.90572 0.00008 -0.00077 -0.00088 -0.00170 1.90402 A47 1.88970 0.00023 0.00054 -0.00022 0.00031 1.89000 A48 1.92879 -0.00002 -0.00023 -0.00005 -0.00028 1.92851 A49 1.90355 -0.00014 -0.00005 -0.00025 -0.00030 1.90324 A50 1.92941 -0.00016 -0.00062 -0.00002 -0.00064 1.92876 A51 1.90334 0.00003 0.00002 0.00008 0.00010 1.90344 A52 1.90866 0.00007 0.00036 0.00045 0.00082 1.90947 A53 1.05406 0.00001 0.00158 -0.00025 0.00132 1.05538 A54 1.87054 0.00005 0.00400 0.00316 0.00714 1.87768 A55 1.86354 0.00009 0.00803 0.00961 0.01763 1.88117 D1 -1.02772 -0.00010 -0.00134 -0.00002 -0.00134 -1.02906 D2 -3.13715 0.00027 0.00679 -0.00609 0.00069 -3.13645 D3 1.00282 0.00035 0.00291 0.00297 0.00588 1.00870 D4 2.13735 -0.00035 -0.01013 0.00427 -0.00584 2.13151 D5 0.02792 0.00003 -0.00199 -0.00180 -0.00381 0.02412 D6 -2.11530 0.00011 -0.00588 0.00726 0.00138 -2.11392 D7 0.00142 -0.00004 -0.00050 -0.00057 -0.00108 0.00034 D8 -3.11798 -0.00028 -0.00842 0.00373 -0.00470 -3.12268 D9 3.11895 0.00022 0.00850 -0.00498 0.00352 3.12248 D10 -0.00045 -0.00003 0.00058 -0.00068 -0.00009 -0.00054 D11 -1.17702 0.00010 0.00322 0.00625 0.00947 -1.16755 D12 0.96960 0.00003 0.00319 0.00714 0.01033 0.97993 D13 3.01322 0.00008 0.00181 0.00868 0.01049 3.02371 D14 0.95904 0.00001 0.00217 0.00670 0.00886 0.96790 D15 3.10566 -0.00005 0.00214 0.00759 0.00972 3.11538 D16 -1.13391 -0.00001 0.00077 0.00914 0.00987 -1.12403 D17 3.07708 0.00008 0.00303 0.00816 0.01121 3.08829 D18 -1.05948 0.00001 0.00300 0.00905 0.01207 -1.04741 D19 0.98414 0.00006 0.00162 0.01060 0.01222 0.99636 D20 -0.94828 -0.00031 -0.00459 -0.00381 -0.00838 -0.95666 D21 -3.08142 -0.00019 -0.00415 -0.00252 -0.00665 -3.08808 D22 1.17231 -0.00019 -0.00521 -0.00300 -0.00820 1.16411 D23 1.05837 -0.00006 -0.00273 -0.00480 -0.00754 1.05083 D24 -1.07478 0.00007 -0.00230 -0.00351 -0.00581 -1.08059 D25 -3.10422 0.00007 -0.00335 -0.00399 -0.00736 -3.11158 D26 -3.11178 -0.00025 -0.00850 0.00361 -0.00490 -3.11668 D27 1.03826 -0.00013 -0.00806 0.00490 -0.00317 1.03509 D28 -0.99119 -0.00012 -0.00912 0.00442 -0.00472 -0.99591 D29 1.03046 -0.00020 0.00019 -0.00163 -0.00146 1.02900 D30 -2.13277 0.00003 0.00792 -0.00584 0.00205 -2.13072 D31 3.13892 -0.00030 -0.00754 0.00257 -0.00496 3.13396 D32 -0.02431 -0.00007 0.00018 -0.00164 -0.00145 -0.02576 D33 -1.00649 -0.00014 -0.00130 -0.00201 -0.00331 -1.00980 D34 2.11346 0.00009 0.00643 -0.00622 0.00021 2.11367 D35 -0.98003 0.00019 0.00155 0.00811 0.00962 -0.97041 D36 1.16778 0.00020 0.00089 0.00718 0.00812 1.17590 D37 -3.02228 0.00012 0.00221 0.00440 0.00661 -3.01568 D38 -3.11502 0.00007 0.00221 0.00712 0.00930 -3.10572 D39 -0.96721 0.00008 0.00155 0.00619 0.00780 -0.95942 D40 1.12591 0.00000 0.00286 0.00341 0.00628 1.13220 D41 1.04892 0.00009 0.00203 0.00708 0.00908 1.05800 D42 -3.08646 0.00011 0.00137 0.00615 0.00758 -3.07888 D43 -0.99333 0.00003 0.00268 0.00337 0.00606 -0.98727 D44 3.09009 -0.00011 -0.00062 0.00008 -0.00053 3.08956 D45 -1.16295 -0.00003 -0.00010 0.00081 0.00071 -1.16225 D46 0.95817 -0.00003 -0.00053 0.00033 -0.00021 0.95796 D47 1.08143 -0.00009 -0.00188 -0.00200 -0.00387 1.07756 D48 3.11157 -0.00001 -0.00136 -0.00127 -0.00264 3.10893 D49 -1.05050 -0.00001 -0.00179 -0.00176 -0.00355 -1.05404 D50 -1.03394 0.00009 0.00511 -0.00470 0.00041 -1.03353 D51 0.99620 0.00017 0.00562 -0.00398 0.00164 0.99784 D52 3.11732 0.00018 0.00520 -0.00446 0.00073 3.11806 D53 0.00600 -0.00016 -0.00272 -0.00968 -0.01239 -0.00640 D54 -2.12882 0.00052 -0.00035 0.00800 0.00770 -2.12112 D55 2.14309 -0.00004 -0.00360 -0.00144 -0.00504 2.13805 D56 2.12430 -0.00011 0.00246 -0.00785 -0.00540 2.11890 D57 -0.01052 0.00058 0.00483 0.00982 0.01470 0.00418 D58 -2.02179 0.00001 0.00158 0.00039 0.00195 -2.01983 D59 -2.13425 -0.00028 -0.00029 -0.01173 -0.01201 -2.14626 D60 2.01411 0.00040 0.00209 0.00594 0.00808 2.02220 D61 0.00285 -0.00016 -0.00117 -0.00350 -0.00466 -0.00182 D62 -1.89499 -0.00018 0.00417 0.00345 0.00764 -1.88735 D63 2.27464 -0.00019 -0.00093 0.00500 0.00408 2.27872 D64 0.19279 0.00009 0.00313 0.00852 0.01164 0.20443 D65 1.89282 0.00001 -0.00273 -0.00225 -0.00498 1.88784 D66 -0.19778 0.00020 -0.00107 -0.00258 -0.00364 -0.20143 D67 -2.26437 -0.00055 -0.00354 -0.01672 -0.02022 -2.28459 D68 -1.43627 0.00009 0.00031 0.00001 0.00031 -1.43596 D69 2.79372 0.00011 -0.00014 -0.00074 -0.00089 2.79283 D70 0.67536 0.00004 0.00010 -0.00071 -0.00062 0.67473 D71 -0.00571 0.00027 0.00300 0.00155 0.00454 -0.00117 D72 2.09829 -0.00006 0.00545 0.00056 0.00598 2.10427 D73 -2.10716 0.00003 0.00477 0.00094 0.00569 -2.10147 D74 -2.11089 0.00030 0.00201 0.00140 0.00341 -2.10749 D75 -0.00689 -0.00002 0.00446 0.00041 0.00485 -0.00204 D76 2.07084 0.00006 0.00378 0.00079 0.00456 2.07540 D77 2.09507 0.00021 0.00240 0.00125 0.00365 2.09872 D78 -2.08411 -0.00012 0.00485 0.00026 0.00509 -2.07902 D79 -0.00638 -0.00004 0.00417 0.00064 0.00481 -0.00158 D80 -0.73360 -0.00009 -0.00335 -0.00250 -0.00586 -0.73946 D81 1.00984 -0.00001 0.00431 0.00703 0.01134 1.02118 D82 1.44894 -0.00047 -0.00674 -0.00948 -0.01626 1.43269 D83 -0.66238 -0.00013 -0.00707 -0.00868 -0.01578 -0.67816 D84 -2.78080 -0.00028 -0.00670 -0.00915 -0.01588 -2.79667 D85 0.72791 0.00009 0.00640 0.00675 0.01314 0.74105 D86 -1.02737 0.00008 0.00553 0.00812 0.01367 -1.01370 D87 0.32694 -0.00013 0.00325 0.00811 0.01137 0.33831 D88 -1.78854 -0.00006 0.00382 0.00830 0.01214 -1.77640 D89 2.39593 -0.00005 0.00355 0.00794 0.01149 2.40742 D90 -0.32468 -0.00006 -0.00417 -0.01078 -0.01496 -0.33964 D91 1.79042 -0.00004 -0.00450 -0.01099 -0.01550 1.77492 D92 -2.39380 -0.00004 -0.00443 -0.01039 -0.01483 -2.40863 D93 0.49489 0.00022 -0.00361 -0.00389 -0.00749 0.48740 D94 1.60236 0.00026 0.00044 -0.00171 -0.00127 1.60109 D95 -1.59686 0.00006 -0.00373 -0.00358 -0.00727 -1.60414 D96 -0.48939 0.00009 0.00033 -0.00140 -0.00106 -0.49045 D97 2.59054 0.00008 -0.00359 -0.00395 -0.00752 2.58303 D98 -2.58517 0.00012 0.00047 -0.00177 -0.00130 -2.58647 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.031718 0.001800 NO RMS Displacement 0.006672 0.001200 NO Predicted change in Energy=-7.137817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177617 0.263464 -0.129007 2 6 0 -1.985924 -0.360625 0.566370 3 6 0 -1.987074 2.230445 0.564906 4 6 0 -3.178331 1.603250 -0.129550 5 1 0 -3.965005 -0.343647 -0.568050 6 1 0 -3.966639 2.208296 -0.569798 7 6 0 -0.728362 0.159515 -0.176310 8 1 0 -0.708949 -0.244158 -1.193334 9 6 0 -0.724801 1.715255 -0.173179 10 1 0 -0.707807 2.129401 -1.185817 11 1 0 -2.012816 3.323989 0.540879 12 1 0 -2.010650 -1.454326 0.546039 13 6 0 -1.958849 1.713376 2.030149 14 1 0 -1.073189 2.114647 2.533374 15 1 0 -2.831977 2.103461 2.562591 16 6 0 -1.957132 0.158855 2.030858 17 1 0 -1.069669 -0.240034 2.532575 18 1 0 -2.828482 -0.232845 2.564988 19 8 0 0.506680 2.078996 0.451211 20 8 0 0.503357 -0.210768 0.444763 21 6 0 1.081875 0.931650 1.041137 22 1 0 0.907996 0.929008 2.129886 23 1 0 2.160827 0.930776 0.844455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514321 0.000000 3 C 2.401650 2.591071 0.000000 4 C 1.339786 2.400613 1.514839 0.000000 5 H 1.086887 2.281219 3.438278 2.145122 0.000000 6 H 2.144580 3.437072 2.281824 1.086889 2.551945 7 C 2.451917 1.550349 2.534267 2.844100 3.298862 8 H 2.735835 2.177335 3.293732 3.262269 3.317044 9 C 2.850606 2.539024 1.550330 2.456473 3.859265 10 H 3.270861 3.302116 2.170660 2.737887 4.136054 11 H 3.342503 3.684801 1.094111 2.183769 4.300271 12 H 2.183644 1.094169 3.684895 3.341956 2.508846 13 C 2.872211 2.538674 1.554057 2.482653 3.873842 14 H 3.865717 3.290769 2.173352 3.432829 4.901494 15 H 3.278682 3.282137 2.172725 2.760036 4.131949 16 C 2.483051 1.554160 2.537991 2.871405 3.322407 17 H 3.432343 2.172562 3.288863 3.864073 4.243534 18 H 2.761490 2.172718 3.282696 3.279356 3.334650 19 O 4.148115 3.489711 2.500934 3.760708 5.186913 20 O 3.755487 2.496751 3.489441 4.144312 4.583635 21 C 4.467548 3.362554 3.366321 4.468883 5.448566 22 H 4.715695 3.533059 3.538973 4.717809 5.713550 23 H 5.467350 4.352079 4.355728 5.468776 6.414448 6 7 8 9 10 6 H 0.000000 7 C 3.852113 0.000000 8 H 4.125030 1.094379 0.000000 9 C 3.303016 1.555747 2.209133 0.000000 10 H 3.317482 2.213589 2.373571 1.094185 0.000000 11 H 2.509143 3.489711 4.176031 2.181029 2.472159 12 H 4.299510 2.184155 2.486836 3.495272 4.188057 13 C 3.322032 2.965982 3.973038 2.525378 3.475718 14 H 4.243878 3.359142 4.425493 2.757955 3.737125 15 H 3.333213 3.963042 4.911775 3.474958 4.308519 16 C 3.873208 2.526157 3.480775 2.966277 3.973772 17 H 4.900151 2.759382 3.743332 3.356068 4.423981 18 H 4.132972 3.475509 4.314804 3.964609 4.913858 19 O 4.590181 2.367176 3.095049 1.427836 2.038966 20 O 5.182863 1.428276 2.038177 2.366387 3.098725 21 C 5.450911 2.314158 3.095552 2.313585 3.097885 22 H 5.717249 2.930585 3.877451 2.930583 3.878872 23 H 6.417009 3.159781 3.710616 3.158771 3.713188 11 12 13 14 15 11 H 0.000000 12 H 4.778318 0.000000 13 C 2.194291 3.498514 0.000000 14 H 2.513054 4.191169 1.094827 0.000000 15 H 2.499607 4.171199 1.094538 1.759066 0.000000 16 C 3.498745 2.193149 1.554522 2.204314 2.197632 17 H 4.190304 2.511229 2.204288 2.354684 2.932337 18 H 4.172936 2.497402 2.197747 2.931342 2.336309 19 O 2.811745 4.339390 2.950517 2.613935 3.950336 20 O 4.339916 2.806586 3.504032 3.500764 4.578789 21 C 3.943432 3.937222 3.291693 2.875857 4.359611 22 H 4.097807 4.087462 2.973883 2.343851 3.943852 23 H 4.820677 4.814455 4.357759 3.835734 5.408815 16 17 18 19 20 16 C 0.000000 17 H 1.094725 0.000000 18 H 1.094520 1.759126 0.000000 19 O 3.500371 3.492113 4.575583 0.000000 20 O 2.950648 2.614235 3.949303 2.289775 0.000000 21 C 3.288210 2.868166 4.355349 1.412538 1.412609 22 H 2.968484 2.332376 3.937065 2.074000 2.074238 23 H 4.354423 3.828400 5.404391 2.051646 2.051848 21 22 23 21 C 0.000000 22 H 1.102550 0.000000 23 H 1.096732 1.794971 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017355 -0.673057 -0.669196 2 6 0 -0.795984 -1.295712 -0.025982 3 6 0 -0.797651 1.295351 -0.032315 4 6 0 -2.018326 0.666725 -0.672252 5 1 0 -2.823271 -1.281075 -1.071857 6 1 0 -2.825426 1.270860 -1.078378 7 6 0 0.427435 -0.776874 -0.824501 8 1 0 0.401951 -1.182482 -1.840621 9 6 0 0.430859 0.778869 -0.824485 10 1 0 0.403010 1.191087 -1.837670 11 1 0 -0.824621 2.388844 -0.057257 12 1 0 -0.821393 -2.389452 -0.043122 13 6 0 -0.704606 0.781076 1.431229 14 1 0 0.202358 1.183386 1.894056 15 1 0 -1.553418 1.172095 2.000997 16 6 0 -0.702588 -0.773441 1.434814 17 1 0 0.206251 -1.171293 1.897575 18 1 0 -1.549412 -1.164201 2.007674 19 8 0 1.688668 1.143911 -0.255823 20 8 0 1.685464 -1.145861 -0.257769 21 6 0 2.289574 -0.002257 0.310283 22 1 0 2.163982 -0.002841 1.405656 23 1 0 3.358779 -0.003408 0.066111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114581 1.1807226 1.0818903 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 676.8318678873 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= 7.27D-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= 0.999994 0.003130 0.001280 -0.000466 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584863271 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0092 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 -0.000216823 0.000390322 0.000231570 2 6 -0.000629025 0.000129372 -0.000056883 3 6 -0.000309086 0.000587364 0.000869851 4 6 0.000203120 -0.000333234 -0.000149920 5 1 0.000012292 0.000046098 -0.000088585 6 1 0.000087485 0.000057097 -0.000055680 7 6 0.001154175 0.000093472 -0.000319888 8 1 -0.000240452 -0.000235993 0.000142947 9 6 -0.000837810 -0.000510549 -0.000258274 10 1 0.000500060 -0.000480686 -0.000295181 11 1 0.000011977 0.000019660 0.000053459 12 1 0.000370991 0.000091842 -0.000301888 13 6 -0.000049661 -0.000074046 0.000156513 14 1 0.000060925 -0.000028513 -0.000026112 15 1 -0.000008127 0.000015539 -0.000012319 16 6 0.000122196 0.000165029 -0.000011826 17 1 0.000057471 0.000007081 0.000081314 18 1 -0.000004925 -0.000043681 -0.000034682 19 8 -0.000385887 0.000147201 0.000060576 20 8 0.000175563 0.000058614 0.000076236 21 6 -0.000056224 -0.000112468 -0.000019840 22 1 -0.000023072 0.000008016 -0.000021769 23 1 0.000004838 0.000002463 -0.000019617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154175 RMS 0.000290065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474382 RMS 0.000121819 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 DE= -4.31D-05 DEPred=-7.14D-05 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 1.7894D+00 2.7761D-01 Trust test= 6.03D-01 RLast= 9.25D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 -1 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00089 0.00140 0.00230 0.00553 0.00973 Eigenvalues --- 0.01328 0.01432 0.01576 0.01759 0.01819 Eigenvalues --- 0.02068 0.02264 0.02458 0.02981 0.03179 Eigenvalues --- 0.03212 0.03414 0.03586 0.04160 0.04301 Eigenvalues --- 0.04762 0.04848 0.04953 0.05291 0.05689 Eigenvalues --- 0.05774 0.06036 0.06450 0.06626 0.07568 Eigenvalues --- 0.08433 0.09015 0.10165 0.11027 0.11316 Eigenvalues --- 0.11855 0.13740 0.15128 0.15496 0.16937 Eigenvalues --- 0.18262 0.18809 0.22983 0.23991 0.26777 Eigenvalues --- 0.27275 0.29360 0.29948 0.30906 0.31808 Eigenvalues --- 0.32436 0.32865 0.34155 0.35301 0.35322 Eigenvalues --- 0.35444 0.35463 0.36321 0.38216 0.38267 Eigenvalues --- 0.40760 0.41521 0.42709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-9.61693480D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61062 0.27220 0.11718 Iteration 1 RMS(Cart)= 0.00418575 RMS(Int)= 0.00001682 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86165 0.00013 0.00027 0.00056 0.00083 2.86248 R2 2.53183 -0.00027 0.00054 -0.00128 -0.00074 2.53109 R3 2.05392 0.00000 -0.00003 0.00008 0.00006 2.05398 R4 2.92973 0.00015 0.00379 -0.00479 -0.00099 2.92874 R5 2.06768 -0.00009 -0.00010 -0.00012 -0.00022 2.06746 R6 2.93694 0.00021 -0.00071 0.00125 0.00056 2.93750 R7 2.86263 -0.00010 -0.00024 -0.00068 -0.00093 2.86170 R8 2.92970 0.00047 -0.00043 0.00104 0.00060 2.93030 R9 2.06757 0.00002 -0.00006 0.00003 -0.00003 2.06754 R10 2.93674 -0.00005 -0.00025 0.00074 0.00047 2.93722 R11 2.05392 -0.00001 -0.00004 0.00009 0.00005 2.05398 R12 2.06808 -0.00005 0.00005 -0.00036 -0.00032 2.06776 R13 2.93994 -0.00034 0.00045 -0.00148 -0.00103 2.93891 R14 2.69905 0.00004 -0.00034 -0.00049 -0.00083 2.69822 R15 2.06771 0.00010 0.00035 -0.00028 0.00007 2.06778 R16 2.69822 -0.00015 0.00007 0.00026 0.00033 2.69854 R17 2.06892 -0.00004 -0.00013 0.00018 0.00005 2.06898 R18 2.06838 0.00001 0.00002 -0.00006 -0.00004 2.06834 R19 2.93762 -0.00002 0.00011 -0.00018 -0.00005 2.93758 R20 4.42924 -0.00002 -0.00540 -0.01497 -0.02036 4.40888 R21 2.06873 0.00009 -0.00020 0.00083 0.00064 2.06937 R22 2.06834 0.00000 0.00005 -0.00008 -0.00003 2.06831 R23 4.40755 -0.00006 0.00645 0.00806 0.01450 4.42205 R24 2.66931 0.00004 0.00025 -0.00041 -0.00016 2.66915 R25 2.66944 -0.00005 0.00068 -0.00149 -0.00080 2.66864 R26 2.08352 0.00000 -0.00035 0.00047 0.00011 2.08363 R27 2.07252 0.00001 0.00018 -0.00030 -0.00012 2.07240 A1 1.99625 -0.00004 0.00041 0.00015 0.00056 1.99681 A2 2.12397 0.00008 -0.00012 0.00037 0.00026 2.12423 A3 2.16280 -0.00004 -0.00029 -0.00049 -0.00077 2.16203 A4 1.85468 0.00014 0.00059 0.00290 0.00348 1.85817 A5 1.96669 0.00011 0.00073 -0.00003 0.00072 1.96741 A6 1.88550 -0.00008 0.00114 -0.00263 -0.00149 1.88401 A7 1.92281 -0.00030 -0.00245 -0.00374 -0.00618 1.91662 A8 1.90100 0.00002 -0.00182 0.00312 0.00130 1.90229 A9 1.93054 0.00011 0.00170 0.00062 0.00231 1.93285 A10 1.85921 -0.00027 -0.00107 -0.00273 -0.00380 1.85542 A11 1.96628 -0.00001 0.00069 0.00094 0.00163 1.96791 A12 1.88469 0.00014 0.00082 -0.00077 0.00006 1.88474 A13 1.91861 0.00013 -0.00095 0.00168 0.00073 1.91934 A14 1.90024 0.00001 -0.00002 0.00170 0.00166 1.90190 A15 1.93230 0.00000 0.00048 -0.00086 -0.00037 1.93193 A16 1.99701 0.00011 -0.00030 -0.00052 -0.00082 1.99619 A17 2.16184 0.00002 0.00036 0.00034 0.00071 2.16255 A18 2.12418 -0.00013 -0.00006 0.00019 0.00014 2.12432 A19 1.91327 -0.00009 0.00000 -0.00760 -0.00758 1.90569 A20 1.91388 -0.00025 -0.00187 -0.00241 -0.00429 1.90959 A21 1.98694 0.00006 -0.00007 0.00438 0.00431 1.99125 A22 1.95055 0.00014 0.00070 0.00494 0.00561 1.95615 A23 1.86835 0.00004 0.00075 0.00096 0.00171 1.87006 A24 1.83009 0.00011 0.00059 0.00047 0.00107 1.83116 A25 1.90859 0.00027 0.00160 0.00259 0.00418 1.91277 A26 1.90442 0.00035 0.00679 -0.00187 0.00490 1.90932 A27 1.99257 -0.00027 -0.00320 -0.00140 -0.00460 1.98797 A28 1.95699 -0.00034 -0.00412 0.00019 -0.00392 1.95308 A29 1.83134 0.00000 -0.00040 -0.00033 -0.00072 1.83061 A30 1.87014 -0.00006 -0.00129 0.00086 -0.00043 1.86971 A31 1.90299 0.00004 -0.00027 0.00060 0.00031 1.90330 A32 1.90243 0.00000 -0.00010 -0.00076 -0.00086 1.90157 A33 1.91046 -0.00013 0.00036 0.00009 0.00044 1.91090 A34 1.86617 0.00000 -0.00007 0.00044 0.00038 1.86654 A35 1.94487 0.00002 0.00003 -0.00048 -0.00043 1.94444 A36 1.93590 0.00007 0.00003 0.00011 0.00014 1.93604 A37 2.00342 0.00001 0.00281 0.00127 0.00407 2.00748 A38 1.91113 0.00008 0.00002 -0.00109 -0.00108 1.91005 A39 1.90190 -0.00003 0.00007 0.00150 0.00157 1.90347 A40 1.90231 -0.00001 -0.00006 0.00024 0.00018 1.90250 A41 1.94494 -0.00002 0.00037 -0.00115 -0.00076 1.94418 A42 1.93608 -0.00002 -0.00022 0.00057 0.00035 1.93643 A43 1.86641 0.00000 -0.00019 0.00001 -0.00019 1.86622 A44 2.01045 -0.00003 -0.00066 -0.00646 -0.00710 2.00335 A45 1.90384 0.00002 0.00079 -0.00147 -0.00068 1.90315 A46 1.90402 -0.00011 0.00038 -0.00120 -0.00081 1.90321 A47 1.89000 -0.00004 0.00008 0.00024 0.00033 1.89033 A48 1.92851 -0.00002 0.00002 -0.00023 -0.00022 1.92829 A49 1.90324 0.00006 0.00010 0.00002 0.00012 1.90336 A50 1.92876 0.00010 0.00002 -0.00048 -0.00047 1.92829 A51 1.90344 -0.00007 -0.00003 -0.00014 -0.00017 1.90327 A52 1.90947 -0.00003 -0.00019 0.00059 0.00041 1.90989 A53 1.05538 0.00001 0.00007 0.00016 0.00023 1.05561 A54 1.87768 0.00009 -0.00131 0.00739 0.00609 1.88376 A55 1.88117 -0.00004 -0.00392 0.00439 0.00046 1.88163 D1 -1.02906 -0.00007 0.00003 -0.00076 -0.00072 -1.02978 D2 -3.13645 0.00014 0.00223 0.00196 0.00419 -3.13227 D3 1.00870 -0.00001 -0.00122 0.00305 0.00184 1.01053 D4 2.13151 -0.00017 -0.00145 -0.00249 -0.00393 2.12758 D5 0.02412 0.00005 0.00075 0.00024 0.00098 0.02510 D6 -2.11392 -0.00010 -0.00270 0.00133 -0.00137 -2.11529 D7 0.00034 -0.00012 0.00024 -0.00047 -0.00024 0.00011 D8 -3.12268 -0.00014 -0.00127 -0.00104 -0.00230 -3.12498 D9 3.12248 -0.00003 0.00175 0.00131 0.00306 3.12554 D10 -0.00054 -0.00005 0.00025 0.00075 0.00100 0.00045 D11 -1.16755 -0.00010 -0.00251 -0.00387 -0.00638 -1.17393 D12 0.97993 -0.00015 -0.00285 -0.00429 -0.00713 0.97280 D13 3.02371 -0.00014 -0.00342 -0.00258 -0.00600 3.01770 D14 0.96790 -0.00006 -0.00265 -0.00427 -0.00694 0.96096 D15 3.11538 -0.00011 -0.00300 -0.00470 -0.00769 3.10769 D16 -1.12403 -0.00009 -0.00356 -0.00299 -0.00656 -1.13059 D17 3.08829 -0.00010 -0.00325 -0.00386 -0.00713 3.08116 D18 -1.04741 -0.00015 -0.00360 -0.00428 -0.00788 -1.05529 D19 0.99636 -0.00013 -0.00416 -0.00257 -0.00675 0.98961 D20 -0.95666 0.00002 0.00158 -0.00395 -0.00237 -0.95903 D21 -3.08808 0.00001 0.00107 -0.00280 -0.00175 -3.08983 D22 1.16411 0.00004 0.00128 -0.00378 -0.00250 1.16161 D23 1.05083 0.00015 0.00193 -0.00031 0.00162 1.05245 D24 -1.08059 0.00015 0.00142 0.00083 0.00224 -1.07835 D25 -3.11158 0.00017 0.00163 -0.00014 0.00149 -3.11009 D26 -3.11668 -0.00014 -0.00122 -0.00254 -0.00376 -3.12044 D27 1.03509 -0.00015 -0.00173 -0.00140 -0.00313 1.03195 D28 -0.99591 -0.00012 -0.00151 -0.00237 -0.00389 -0.99979 D29 1.02900 -0.00004 0.00064 -0.00082 -0.00019 1.02881 D30 -2.13072 -0.00002 0.00211 -0.00027 0.00183 -2.12889 D31 3.13396 -0.00007 -0.00084 0.00001 -0.00084 3.13313 D32 -0.02576 -0.00005 0.00063 0.00056 0.00119 -0.02457 D33 -1.00980 0.00002 0.00081 -0.00101 -0.00021 -1.01000 D34 2.11367 0.00004 0.00228 -0.00046 0.00182 2.11549 D35 -0.97041 -0.00014 -0.00318 -0.00452 -0.00770 -0.97811 D36 1.17590 -0.00016 -0.00283 -0.00384 -0.00669 1.16921 D37 -3.01568 -0.00016 -0.00176 -0.00500 -0.00676 -3.02244 D38 -3.10572 -0.00004 -0.00281 -0.00495 -0.00776 -3.11348 D39 -0.95942 -0.00006 -0.00247 -0.00427 -0.00674 -0.96616 D40 1.13220 -0.00006 -0.00139 -0.00543 -0.00682 1.12537 D41 1.05800 -0.00012 -0.00279 -0.00602 -0.00881 1.04919 D42 -3.07888 -0.00014 -0.00245 -0.00533 -0.00779 -3.08667 D43 -0.98727 -0.00014 -0.00138 -0.00650 -0.00787 -0.99514 D44 3.08956 -0.00010 -0.00002 -0.00074 -0.00076 3.08881 D45 -1.16225 -0.00008 -0.00031 -0.00030 -0.00061 -1.16286 D46 0.95796 -0.00008 -0.00012 -0.00058 -0.00070 0.95726 D47 1.07756 0.00014 0.00082 0.00200 0.00282 1.08038 D48 3.10893 0.00016 0.00053 0.00244 0.00297 3.11190 D49 -1.05404 0.00016 0.00072 0.00216 0.00288 -1.05116 D50 -1.03353 -0.00002 0.00172 -0.00064 0.00107 -1.03246 D51 0.99784 0.00000 0.00143 -0.00020 0.00122 0.99907 D52 3.11806 0.00000 0.00162 -0.00048 0.00113 3.11919 D53 -0.00640 0.00024 0.00383 0.00620 0.01002 0.00363 D54 -2.12112 -0.00016 -0.00313 0.00667 0.00353 -2.11759 D55 2.13805 0.00007 0.00064 0.00575 0.00638 2.14444 D56 2.11890 0.00005 0.00301 -0.00180 0.00120 2.12010 D57 0.00418 -0.00035 -0.00395 -0.00133 -0.00530 -0.00112 D58 -2.01983 -0.00012 -0.00018 -0.00225 -0.00244 -2.02228 D59 -2.14626 0.00024 0.00457 0.00201 0.00658 -2.13969 D60 2.02220 -0.00016 -0.00238 0.00247 0.00008 2.02228 D61 -0.00182 0.00007 0.00139 0.00155 0.00294 0.00112 D62 -1.88735 0.00015 -0.00144 0.00237 0.00093 -1.88642 D63 2.27872 0.00018 -0.00193 0.00852 0.00658 2.28529 D64 0.20443 -0.00005 -0.00338 0.00217 -0.00121 0.20322 D65 1.88784 0.00012 0.00094 -0.00245 -0.00153 1.88631 D66 -0.20143 -0.00006 0.00103 -0.00463 -0.00361 -0.20503 D67 -2.28459 0.00035 0.00657 -0.00509 0.00147 -2.28312 D68 -1.43596 0.00006 -0.00001 0.00484 0.00484 -1.43112 D69 2.79283 0.00004 0.00029 0.00517 0.00548 2.79831 D70 0.67473 -0.00005 0.00028 0.00503 0.00532 0.68006 D71 -0.00117 0.00006 -0.00067 0.00332 0.00265 0.00148 D72 2.10427 0.00007 -0.00033 0.00373 0.00341 2.10768 D73 -2.10147 0.00004 -0.00046 0.00337 0.00291 -2.09856 D74 -2.10749 0.00008 -0.00059 0.00282 0.00225 -2.10524 D75 -0.00204 0.00008 -0.00025 0.00324 0.00301 0.00096 D76 2.07540 0.00005 -0.00039 0.00288 0.00250 2.07790 D77 2.09872 0.00002 -0.00054 0.00250 0.00197 2.10069 D78 -2.07902 0.00002 -0.00020 0.00292 0.00272 -2.07630 D79 -0.00158 -0.00001 -0.00034 0.00256 0.00222 0.00064 D80 -0.73946 0.00001 0.00105 -0.00538 -0.00432 -0.74378 D81 1.02118 -0.00009 -0.00283 -0.00402 -0.00687 1.01430 D82 1.43269 0.00001 0.00385 -0.00407 -0.00021 1.43247 D83 -0.67816 -0.00006 0.00355 -0.00298 0.00058 -0.67758 D84 -2.79667 -0.00003 0.00372 -0.00300 0.00073 -2.79595 D85 0.74105 0.00002 -0.00276 0.00439 0.00163 0.74268 D86 -1.01370 -0.00011 -0.00329 -0.00202 -0.00530 -1.01900 D87 0.33831 0.00003 -0.00323 0.00641 0.00318 0.34149 D88 -1.77640 -0.00005 -0.00332 0.00699 0.00368 -1.77272 D89 2.40742 -0.00004 -0.00317 0.00639 0.00323 2.41065 D90 -0.33964 0.00005 0.00429 -0.00534 -0.00105 -0.34069 D91 1.77492 0.00006 0.00438 -0.00577 -0.00140 1.77352 D92 -2.40863 0.00004 0.00415 -0.00542 -0.00128 -2.40991 D93 0.48740 -0.00010 0.00159 0.00011 0.00171 0.48911 D94 1.60109 -0.00008 0.00066 0.00262 0.00327 1.60435 D95 -1.60414 -0.00011 0.00146 0.00027 0.00174 -1.60239 D96 -0.49045 -0.00009 0.00053 0.00278 0.00330 -0.48715 D97 2.58303 -0.00006 0.00161 0.00036 0.00198 2.58501 D98 -2.58647 -0.00004 0.00068 0.00288 0.00354 -2.58293 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.021394 0.001800 NO RMS Displacement 0.004186 0.001200 NO Predicted change in Energy=-2.131385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177624 0.266856 -0.128812 2 6 0 -1.985753 -0.359687 0.565010 3 6 0 -1.985782 2.230612 0.567248 4 6 0 -3.177681 1.606250 -0.127590 5 1 0 -3.964567 -0.338608 -0.570992 6 1 0 -3.964604 2.212919 -0.568155 7 6 0 -0.725492 0.156545 -0.174719 8 1 0 -0.709371 -0.255479 -1.188265 9 6 0 -0.727573 1.711745 -0.175855 10 1 0 -0.711389 2.119211 -1.191255 11 1 0 -2.008257 3.324256 0.545297 12 1 0 -2.008741 -1.453205 0.539699 13 6 0 -1.957686 1.711174 2.031921 14 1 0 -1.070987 2.109761 2.535510 15 1 0 -2.830050 2.102501 2.564664 16 6 0 -1.958966 0.156677 2.030950 17 1 0 -1.073152 -0.243809 2.535041 18 1 0 -2.832176 -0.234266 2.562561 19 8 0 0.504341 2.080709 0.445002 20 8 0 0.506377 -0.208925 0.447891 21 6 0 1.081136 0.936988 1.040178 22 1 0 0.905136 0.938158 2.128651 23 1 0 2.160323 0.937600 0.845154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514761 0.000000 3 C 2.400275 2.590300 0.000000 4 C 1.339395 2.401103 1.514348 0.000000 5 H 1.086918 2.281808 3.436870 2.144358 0.000000 6 H 2.144649 3.437763 2.281488 1.086918 2.551529 7 C 2.455042 1.549824 2.537834 2.849052 3.300579 8 H 2.736339 2.171171 3.300258 3.268582 3.314248 9 C 2.844762 2.534311 1.550650 2.452853 3.852041 10 H 3.262257 3.294451 2.174585 2.734430 4.124169 11 H 3.342085 3.684064 1.094095 2.184461 4.299979 12 H 2.184446 1.094052 3.683992 3.342449 2.510222 13 C 2.871074 2.537929 1.554308 2.482515 3.873543 14 H 3.864301 3.289049 2.173824 3.432751 4.900783 15 H 3.277989 3.282351 2.172297 2.759591 4.132612 16 C 2.482305 1.554455 2.538573 2.871554 3.322326 17 H 3.433030 2.174234 3.290572 3.865406 4.244610 18 H 2.759338 2.173103 3.282268 3.277772 3.333520 19 O 4.144417 3.488625 2.497624 3.756362 5.182324 20 O 3.759098 2.499432 3.489476 4.147086 4.587405 21 C 4.466839 3.363474 3.362010 4.466443 5.448131 22 H 4.713355 3.533641 3.530698 4.712363 5.712461 23 H 5.467374 4.353318 4.351931 5.466956 6.414706 6 7 8 9 10 6 H 0.000000 7 C 3.856853 0.000000 8 H 4.132078 1.094212 0.000000 9 C 3.299007 1.555202 2.212528 0.000000 10 H 3.313675 2.210340 2.374693 1.094224 0.000000 11 H 2.510406 3.492607 4.184118 2.181834 2.479841 12 H 4.300373 2.179087 2.471593 3.488599 4.176300 13 C 3.322629 2.967227 3.974370 2.527341 3.479743 14 H 4.244572 3.358535 4.426243 2.761856 3.744085 15 H 3.333760 3.964862 4.913434 3.476140 4.312300 16 C 3.873766 2.527140 3.477745 2.967248 3.973738 17 H 4.901615 2.761150 3.741053 3.360442 4.427190 18 H 4.131887 3.476141 4.309925 3.964245 4.911998 19 O 4.584259 2.366210 3.098134 1.428008 2.038827 20 O 5.185301 1.427835 2.038925 2.366572 3.096767 21 C 5.447405 2.312784 3.097394 2.313096 3.096787 22 H 5.710704 2.928375 3.877285 2.928296 3.876830 23 H 6.413939 3.158815 3.713943 3.159383 3.713475 11 12 13 14 15 11 H 0.000000 12 H 4.777464 0.000000 13 C 2.194229 3.498946 0.000000 14 H 2.512851 4.190151 1.094855 0.000000 15 H 2.499174 4.173497 1.094519 1.759320 0.000000 16 C 3.499022 2.195001 1.554498 2.204002 2.197697 17 H 4.191013 2.513832 2.203971 2.353571 2.931338 18 H 4.172682 2.501165 2.197964 2.932060 2.336769 19 O 2.805283 4.337407 2.952362 2.617771 3.951153 20 O 4.337769 2.807576 3.502504 3.496074 4.577682 21 C 3.935518 3.938381 3.288975 2.871070 4.356588 22 H 4.085135 4.090730 2.966928 2.333077 3.936676 23 H 4.812806 4.815636 4.354863 3.830486 5.405325 16 17 18 19 20 16 C 0.000000 17 H 1.095063 0.000000 18 H 1.094505 1.759265 0.000000 19 O 3.504998 3.501447 4.579903 0.000000 20 O 2.952569 2.617694 3.952013 2.289637 0.000000 21 C 3.291312 2.875734 4.359299 1.412454 1.412185 22 H 2.970411 2.340048 3.940857 2.073820 2.073587 23 H 4.357120 3.834944 5.408123 2.051608 2.051310 21 22 23 21 C 0.000000 22 H 1.102610 0.000000 23 H 1.096667 1.795232 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016936 -0.668137 -0.672428 2 6 0 -0.796140 -1.295012 -0.031190 3 6 0 -0.796143 1.295286 -0.027484 4 6 0 -2.016977 0.671256 -0.670445 5 1 0 -2.822261 -1.273393 -1.080483 6 1 0 -2.822244 1.278132 -1.076200 7 6 0 0.430915 -0.778297 -0.824470 8 1 0 0.403171 -1.189747 -1.837998 9 6 0 0.428745 0.776904 -0.824633 10 1 0 0.400962 1.184945 -1.839550 11 1 0 -0.819576 2.388941 -0.047821 12 1 0 -0.820173 -2.388516 -0.056102 13 6 0 -0.704675 0.775021 1.434307 14 1 0 0.202975 1.173369 1.899278 15 1 0 -1.553179 1.166002 2.004524 16 6 0 -0.705954 -0.779475 1.432511 17 1 0 0.200856 -1.180201 1.897569 18 1 0 -1.555330 -1.170763 2.001190 19 8 0 1.686362 1.145581 -0.257459 20 8 0 1.688583 -1.144054 -0.255959 21 6 0 2.288403 0.001553 0.311551 22 1 0 2.159672 0.002099 1.406620 23 1 0 3.358140 0.002331 0.070008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111987 1.1807763 1.0822428 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 676.8695167978 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= 7.27D-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= 0.999999 -0.001138 0.000314 -0.000081 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584871105 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0092 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 0.000126558 -0.000180127 -0.000224614 2 6 -0.000512608 -0.000630433 0.000815835 3 6 -0.000317118 -0.000010323 0.000196082 4 6 -0.000087060 0.000107294 -0.000010464 5 1 0.000043261 -0.000032376 0.000014588 6 1 0.000013268 -0.000021139 -0.000012923 7 6 -0.000402276 0.000496147 -0.000265718 8 1 0.000395156 0.000338878 -0.000214639 9 6 0.000418358 0.000022940 -0.000159879 10 1 0.000107138 0.000028416 -0.000051630 11 1 0.000070734 -0.000032124 -0.000098105 12 1 -0.000169972 -0.000054714 0.000127757 13 6 0.000083093 -0.000056858 -0.000016308 14 1 0.000002936 0.000027895 -0.000035207 15 1 0.000019099 0.000039557 0.000027414 16 6 0.000324612 0.000016560 -0.000049522 17 1 -0.000067129 0.000020028 -0.000114313 18 1 -0.000020229 -0.000017576 -0.000039825 19 8 0.000048414 0.000002442 -0.000064641 20 8 -0.000293924 -0.000203091 -0.000073008 21 6 0.000111004 0.000134820 0.000269509 22 1 0.000067416 -0.000002619 -0.000031259 23 1 0.000039268 0.000006402 0.000010871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815835 RMS 0.000210448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613450 RMS 0.000097344 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 DE= -7.83D-06 DEPred=-2.13D-05 R= 3.68D-01 Trust test= 3.68D-01 RLast= 5.26D-02 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 0 -1 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00090 0.00139 0.00244 0.00663 0.00965 Eigenvalues --- 0.01328 0.01434 0.01591 0.01754 0.01827 Eigenvalues --- 0.02079 0.02441 0.02904 0.03124 0.03180 Eigenvalues --- 0.03253 0.03520 0.03698 0.04267 0.04312 Eigenvalues --- 0.04811 0.04892 0.04952 0.05394 0.05698 Eigenvalues --- 0.05804 0.06223 0.06549 0.07119 0.07604 Eigenvalues --- 0.08380 0.09008 0.10399 0.11117 0.11346 Eigenvalues --- 0.12037 0.14698 0.15196 0.15973 0.17722 Eigenvalues --- 0.18354 0.18896 0.23155 0.24096 0.26835 Eigenvalues --- 0.27286 0.29272 0.29930 0.30906 0.31859 Eigenvalues --- 0.32441 0.32850 0.34158 0.35308 0.35319 Eigenvalues --- 0.35441 0.35457 0.36312 0.38221 0.38249 Eigenvalues --- 0.40427 0.40814 0.42750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-5.06886251D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42993 0.34139 0.15112 0.07756 Iteration 1 RMS(Cart)= 0.00232281 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86248 -0.00006 -0.00031 -0.00023 -0.00054 2.86194 R2 2.53109 0.00020 0.00075 -0.00079 -0.00003 2.53105 R3 2.05398 -0.00002 -0.00005 0.00001 -0.00004 2.05394 R4 2.92874 0.00061 0.00274 -0.00039 0.00236 2.93110 R5 2.06746 0.00006 0.00006 -0.00004 0.00002 2.06748 R6 2.93750 -0.00014 -0.00071 0.00017 -0.00054 2.93696 R7 2.86170 0.00013 0.00040 -0.00022 0.00018 2.86188 R8 2.93030 0.00022 -0.00051 0.00200 0.00148 2.93178 R9 2.06754 -0.00003 -0.00002 -0.00002 -0.00005 2.06749 R10 2.93722 0.00009 -0.00042 -0.00006 -0.00048 2.93674 R11 2.05398 -0.00002 -0.00005 0.00002 -0.00003 2.05395 R12 2.06776 0.00008 0.00021 -0.00002 0.00020 2.06796 R13 2.93891 -0.00019 0.00086 -0.00087 -0.00001 2.93889 R14 2.69822 -0.00005 0.00025 -0.00007 0.00019 2.69840 R15 2.06778 0.00006 0.00016 -0.00004 0.00013 2.06791 R16 2.69854 0.00006 -0.00017 0.00024 0.00007 2.69862 R17 2.06898 0.00001 -0.00010 -0.00005 -0.00015 2.06882 R18 2.06834 0.00001 0.00003 0.00000 0.00003 2.06838 R19 2.93758 0.00009 0.00010 -0.00012 -0.00001 2.93756 R20 4.40888 -0.00003 0.00820 0.00039 0.00860 4.41747 R21 2.06937 -0.00010 -0.00047 0.00010 -0.00036 2.06901 R22 2.06831 0.00000 0.00005 0.00002 0.00007 2.06838 R23 4.42205 0.00003 -0.00476 0.00304 -0.00172 4.42033 R24 2.66915 0.00007 0.00024 0.00027 0.00051 2.66966 R25 2.66864 0.00018 0.00083 -0.00022 0.00061 2.66926 R26 2.08363 -0.00014 -0.00028 0.00006 -0.00022 2.08341 R27 2.07240 0.00004 0.00017 0.00009 0.00026 2.07266 A1 1.99681 0.00001 -0.00011 0.00017 0.00006 1.99687 A2 2.12423 -0.00006 -0.00020 -0.00006 -0.00025 2.12398 A3 2.16203 0.00005 0.00028 -0.00009 0.00020 2.16223 A4 1.85817 -0.00018 -0.00162 -0.00054 -0.00217 1.85600 A5 1.96741 -0.00006 0.00010 0.00011 0.00022 1.96762 A6 1.88401 0.00017 0.00147 0.00050 0.00196 1.88597 A7 1.91662 0.00021 0.00186 0.00022 0.00208 1.91870 A8 1.90229 -0.00014 -0.00169 -0.00028 -0.00197 1.90033 A9 1.93285 -0.00001 -0.00025 -0.00004 -0.00029 1.93257 A10 1.85542 0.00007 0.00156 -0.00124 0.00031 1.85573 A11 1.96791 0.00002 -0.00045 0.00025 -0.00019 1.96772 A12 1.88474 0.00000 0.00044 0.00129 0.00173 1.88647 A13 1.91934 -0.00011 -0.00120 0.00089 -0.00031 1.91903 A14 1.90190 -0.00003 -0.00093 -0.00140 -0.00233 1.89958 A15 1.93193 0.00005 0.00059 0.00010 0.00069 1.93262 A16 1.99619 -0.00001 0.00029 0.00054 0.00083 1.99702 A17 2.16255 -0.00001 -0.00019 -0.00019 -0.00037 2.16217 A18 2.12432 0.00002 -0.00011 -0.00034 -0.00044 2.12388 A19 1.90569 0.00027 0.00448 0.00069 0.00516 1.91085 A20 1.90959 0.00019 0.00135 0.00025 0.00160 1.91120 A21 1.99125 -0.00019 -0.00256 -0.00078 -0.00333 1.98792 A22 1.95615 -0.00024 -0.00287 -0.00036 -0.00323 1.95293 A23 1.87006 -0.00006 -0.00056 -0.00010 -0.00066 1.86939 A24 1.83116 0.00000 -0.00027 0.00024 -0.00003 1.83114 A25 1.91277 -0.00014 -0.00148 0.00019 -0.00129 1.91148 A26 1.90932 0.00011 0.00114 -0.00021 0.00093 1.91025 A27 1.98797 0.00000 0.00073 -0.00081 -0.00008 1.98789 A28 1.95308 -0.00002 -0.00016 0.00014 -0.00001 1.95307 A29 1.83061 0.00008 0.00019 0.00020 0.00038 1.83100 A30 1.86971 -0.00003 -0.00046 0.00051 0.00006 1.86976 A31 1.90330 0.00000 -0.00030 -0.00102 -0.00132 1.90198 A32 1.90157 0.00000 0.00042 0.00029 0.00071 1.90228 A33 1.91090 0.00004 -0.00006 0.00013 0.00007 1.91097 A34 1.86654 -0.00003 -0.00026 0.00018 -0.00008 1.86646 A35 1.94444 0.00000 0.00025 0.00014 0.00039 1.94483 A36 1.93604 -0.00001 -0.00006 0.00027 0.00021 1.93625 A37 2.00748 0.00002 -0.00074 0.00223 0.00148 2.00897 A38 1.91005 0.00001 0.00061 0.00022 0.00083 1.91088 A39 1.90347 0.00008 -0.00077 -0.00004 -0.00081 1.90266 A40 1.90250 -0.00010 -0.00018 -0.00033 -0.00051 1.90199 A41 1.94418 -0.00003 0.00061 -0.00033 0.00028 1.94445 A42 1.93643 0.00002 -0.00032 0.00029 -0.00002 1.93641 A43 1.86622 0.00001 0.00000 0.00018 0.00018 1.86640 A44 2.00335 0.00007 0.00357 0.00072 0.00430 2.00765 A45 1.90315 -0.00002 0.00082 0.00018 0.00099 1.90415 A46 1.90321 0.00004 0.00066 0.00038 0.00105 1.90426 A47 1.89033 -0.00011 -0.00013 0.00018 0.00005 1.89038 A48 1.92829 0.00011 0.00013 -0.00002 0.00011 1.92840 A49 1.90336 -0.00002 -0.00001 0.00006 0.00005 1.90341 A50 1.92829 0.00001 0.00026 -0.00029 -0.00003 1.92826 A51 1.90327 0.00006 0.00008 0.00002 0.00010 1.90336 A52 1.90989 -0.00005 -0.00034 0.00007 -0.00027 1.90962 A53 1.05561 0.00000 -0.00005 -0.00058 -0.00062 1.05499 A54 1.88376 -0.00004 -0.00413 -0.00278 -0.00691 1.87685 A55 1.88163 0.00002 -0.00234 -0.00163 -0.00397 1.87765 D1 -1.02978 0.00006 0.00039 -0.00028 0.00011 -1.02967 D2 -3.13227 -0.00004 -0.00089 -0.00025 -0.00115 -3.13342 D3 1.01053 -0.00011 -0.00168 -0.00063 -0.00232 1.00822 D4 2.12758 0.00011 0.00111 -0.00155 -0.00044 2.12714 D5 0.02510 0.00000 -0.00017 -0.00153 -0.00171 0.02339 D6 -2.11529 -0.00007 -0.00096 -0.00191 -0.00287 -2.11816 D7 0.00011 0.00007 0.00026 -0.00038 -0.00012 -0.00001 D8 -3.12498 0.00008 0.00034 -0.00118 -0.00084 -3.12582 D9 3.12554 0.00002 -0.00048 0.00092 0.00044 3.12598 D10 0.00045 0.00003 -0.00040 0.00013 -0.00027 0.00018 D11 -1.17393 0.00011 0.00225 0.00006 0.00231 -1.17162 D12 0.97280 0.00011 0.00248 0.00022 0.00269 0.97549 D13 3.01770 0.00012 0.00146 0.00021 0.00167 3.01938 D14 0.96096 0.00005 0.00246 -0.00001 0.00244 0.96340 D15 3.10769 0.00005 0.00268 0.00015 0.00282 3.11051 D16 -1.13059 0.00006 0.00167 0.00014 0.00180 -1.12879 D17 3.08116 0.00008 0.00224 -0.00010 0.00214 3.08330 D18 -1.05529 0.00008 0.00246 0.00006 0.00252 -1.05277 D19 0.98961 0.00009 0.00145 0.00005 0.00150 0.99111 D20 -0.95903 0.00011 0.00215 -0.00005 0.00210 -0.95693 D21 -3.08983 0.00009 0.00151 0.00025 0.00175 -3.08807 D22 1.16161 0.00008 0.00204 0.00024 0.00227 1.16388 D23 1.05245 -0.00009 0.00014 -0.00057 -0.00043 1.05202 D24 -1.07835 -0.00011 -0.00051 -0.00027 -0.00078 -1.07913 D25 -3.11009 -0.00012 0.00002 -0.00028 -0.00026 -3.11035 D26 -3.12044 0.00008 0.00120 -0.00050 0.00070 -3.11974 D27 1.03195 0.00005 0.00055 -0.00020 0.00034 1.03230 D28 -0.99979 0.00005 0.00108 -0.00021 0.00086 -0.99893 D29 1.02881 0.00008 0.00049 -0.00001 0.00048 1.02929 D30 -2.12889 0.00007 0.00041 0.00076 0.00118 -2.12771 D31 3.13313 0.00001 -0.00022 0.00041 0.00019 3.13332 D32 -0.02457 0.00000 -0.00030 0.00119 0.00089 -0.02368 D33 -1.01000 0.00008 0.00056 0.00161 0.00217 -1.00783 D34 2.11549 0.00008 0.00048 0.00239 0.00287 2.11835 D35 -0.97811 0.00007 0.00257 0.00023 0.00280 -0.97531 D36 1.16921 0.00003 0.00217 0.00040 0.00256 1.17177 D37 -3.02244 0.00006 0.00288 0.00036 0.00324 -3.01920 D38 -3.11348 0.00006 0.00283 0.00018 0.00302 -3.11046 D39 -0.96616 0.00002 0.00244 0.00034 0.00278 -0.96338 D40 1.12537 0.00005 0.00315 0.00031 0.00346 1.12883 D41 1.04919 0.00008 0.00344 0.00039 0.00384 1.05303 D42 -3.08667 0.00004 0.00304 0.00056 0.00359 -3.08308 D43 -0.99514 0.00008 0.00375 0.00053 0.00428 -0.99086 D44 3.08881 -0.00001 0.00040 -0.00273 -0.00233 3.08647 D45 -1.16286 -0.00004 0.00016 -0.00293 -0.00277 -1.16562 D46 0.95726 -0.00003 0.00032 -0.00234 -0.00203 0.95524 D47 1.08038 -0.00007 -0.00118 -0.00123 -0.00241 1.07797 D48 3.11190 -0.00010 -0.00142 -0.00142 -0.00284 3.10906 D49 -1.05116 -0.00009 -0.00127 -0.00084 -0.00210 -1.05327 D50 -1.03246 0.00005 0.00054 -0.00149 -0.00096 -1.03341 D51 0.99907 0.00002 0.00029 -0.00168 -0.00139 0.99768 D52 3.11919 0.00003 0.00045 -0.00110 -0.00065 3.11854 D53 0.00363 -0.00012 -0.00354 -0.00011 -0.00365 -0.00002 D54 -2.11759 -0.00016 -0.00386 -0.00007 -0.00393 -2.12152 D55 2.14444 -0.00015 -0.00336 -0.00085 -0.00421 2.14022 D56 2.12010 0.00019 0.00115 0.00070 0.00185 2.12195 D57 -0.00112 0.00016 0.00084 0.00074 0.00157 0.00045 D58 -2.02228 0.00016 0.00133 -0.00005 0.00129 -2.02099 D59 -2.13969 -0.00001 -0.00107 0.00054 -0.00053 -2.14022 D60 2.02228 -0.00004 -0.00139 0.00058 -0.00081 2.02147 D61 0.00112 -0.00003 -0.00089 -0.00020 -0.00110 0.00002 D62 -1.88642 -0.00008 -0.00126 -0.00161 -0.00287 -1.88929 D63 2.28529 -0.00026 -0.00491 -0.00191 -0.00682 2.27847 D64 0.20322 0.00005 -0.00121 -0.00158 -0.00278 0.20044 D65 1.88631 -0.00012 0.00135 0.00188 0.00322 1.88954 D66 -0.20503 0.00000 0.00263 0.00197 0.00460 -0.20044 D67 -2.28312 0.00000 0.00293 0.00146 0.00438 -2.27874 D68 -1.43112 -0.00006 -0.00276 -0.00209 -0.00485 -1.43597 D69 2.79831 -0.00004 -0.00296 -0.00199 -0.00495 2.79336 D70 0.68006 -0.00001 -0.00287 -0.00252 -0.00539 0.67467 D71 0.00148 -0.00010 -0.00182 0.00143 -0.00039 0.00109 D72 2.10768 0.00000 -0.00199 0.00131 -0.00067 2.10701 D73 -2.09856 0.00001 -0.00180 0.00151 -0.00028 -2.09885 D74 -2.10524 -0.00012 -0.00157 0.00253 0.00096 -2.10428 D75 0.00096 -0.00003 -0.00174 0.00242 0.00068 0.00164 D76 2.07790 -0.00002 -0.00155 0.00262 0.00107 2.07897 D77 2.10069 -0.00008 -0.00137 0.00204 0.00067 2.10135 D78 -2.07630 0.00001 -0.00154 0.00192 0.00038 -2.07592 D79 0.00064 0.00003 -0.00135 0.00212 0.00077 0.00141 D80 -0.74378 0.00004 0.00299 0.00203 0.00502 -0.73876 D81 1.01430 0.00008 0.00237 0.00143 0.00380 1.01811 D82 1.43247 0.00011 0.00220 -0.00012 0.00208 1.43455 D83 -0.67758 0.00005 0.00156 -0.00015 0.00140 -0.67618 D84 -2.79595 0.00004 0.00159 -0.00043 0.00115 -2.79480 D85 0.74268 -0.00002 -0.00238 -0.00091 -0.00329 0.73940 D86 -1.01900 0.00004 0.00124 0.00164 0.00288 -1.01612 D87 0.34149 -0.00001 -0.00362 -0.00310 -0.00672 0.33476 D88 -1.77272 -0.00002 -0.00394 -0.00284 -0.00679 -1.77951 D89 2.41065 -0.00001 -0.00360 -0.00295 -0.00655 2.40410 D90 -0.34069 -0.00003 0.00301 0.00293 0.00593 -0.33476 D91 1.77352 0.00003 0.00325 0.00283 0.00608 1.77960 D92 -2.40991 0.00002 0.00304 0.00275 0.00579 -2.40412 D93 0.48911 0.00002 -0.00014 0.00036 0.00022 0.48933 D94 1.60435 0.00001 -0.00146 -0.00114 -0.00261 1.60175 D95 -1.60239 0.00008 -0.00024 0.00034 0.00010 -1.60229 D96 -0.48715 0.00008 -0.00156 -0.00116 -0.00272 -0.48987 D97 2.58501 0.00003 -0.00028 0.00046 0.00017 2.58518 D98 -2.58293 0.00003 -0.00161 -0.00104 -0.00265 -2.58558 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.010615 0.001800 NO RMS Displacement 0.002323 0.001200 NO Predicted change in Energy=-9.331396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178336 0.265491 -0.129424 2 6 0 -1.987448 -0.360469 0.565982 3 6 0 -1.988084 2.230960 0.566947 4 6 0 -3.178603 1.604867 -0.128900 5 1 0 -3.964293 -0.340496 -0.572594 6 1 0 -3.964915 2.210835 -0.571473 7 6 0 -0.727294 0.157854 -0.175081 8 1 0 -0.707425 -0.249862 -1.190413 9 6 0 -0.727567 1.713049 -0.174544 10 1 0 -0.708300 2.121605 -1.189524 11 1 0 -2.011761 3.324531 0.544004 12 1 0 -2.010680 -1.454029 0.542302 13 6 0 -1.957417 1.711996 2.031468 14 1 0 -1.069620 2.111519 2.532197 15 1 0 -2.828486 2.103320 2.566365 16 6 0 -1.957994 0.157506 2.031002 17 1 0 -1.071107 -0.242628 2.533064 18 1 0 -2.830059 -0.233648 2.564403 19 8 0 0.502903 2.080451 0.450177 20 8 0 0.503147 -0.209709 0.449345 21 6 0 1.081258 0.935085 1.041307 22 1 0 0.909715 0.934546 2.130373 23 1 0 2.159828 0.935210 0.842149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514473 0.000000 3 C 2.400979 2.591429 0.000000 4 C 1.339376 2.400887 1.514441 0.000000 5 H 1.086898 2.281374 3.437490 2.144436 0.000000 6 H 2.144407 3.437410 2.281286 1.086901 2.551331 7 C 2.453829 1.551071 2.537314 2.846910 3.299171 8 H 2.738008 2.176147 3.298921 3.267040 3.316188 9 C 2.846705 2.536761 1.551433 2.453847 3.853814 10 H 3.266504 3.298289 2.176005 2.737579 4.128441 11 H 3.342474 3.685146 1.094068 2.184391 4.300185 12 H 2.184349 1.094062 3.685140 3.342364 2.509891 13 C 2.872712 2.538437 1.554055 2.483941 3.875747 14 H 3.865066 3.289246 2.172568 3.433067 4.902167 15 H 3.281355 3.283160 2.172611 2.763239 4.137071 16 C 2.483613 1.554172 2.538419 2.872267 3.324448 17 H 3.433284 2.173242 3.290152 3.865337 4.245611 18 H 2.761728 2.172503 3.282232 3.279558 3.337463 19 O 4.145062 3.489033 2.498261 3.756994 5.182942 20 O 3.756874 2.497879 3.489545 4.145158 4.584701 21 C 4.468009 3.364722 3.365289 4.468155 5.448795 22 H 4.718737 3.538070 3.538676 4.718897 5.717317 23 H 5.467035 4.353728 4.354294 5.467196 6.413562 6 7 8 9 10 6 H 0.000000 7 C 3.854095 0.000000 8 H 4.129087 1.094315 0.000000 9 C 3.299358 1.555195 2.210298 0.000000 10 H 3.315945 2.210378 2.371467 1.094291 0.000000 11 H 2.509864 3.492103 4.181600 2.182279 2.480153 12 H 4.300088 2.181716 2.480079 3.491508 4.180977 13 C 3.324785 2.966044 3.973900 2.525673 3.478917 14 H 4.245629 3.356092 4.423249 2.757214 3.739233 15 H 3.339020 3.964262 4.914239 3.475450 4.313029 16 C 3.875148 2.526148 3.479566 2.966159 3.973815 17 H 4.902219 2.759101 3.741202 3.357653 4.424803 18 H 4.134866 3.475582 4.313291 3.963829 4.913354 19 O 4.584994 2.366582 3.096254 1.428047 2.038952 20 O 5.183115 1.427934 2.038603 2.366620 3.096533 21 C 5.449079 2.313990 3.095813 2.314168 3.096281 22 H 5.717596 2.932263 3.878864 2.932474 3.879278 23 H 6.413893 3.158245 3.709022 3.158441 3.709634 11 12 13 14 15 11 H 0.000000 12 H 4.778560 0.000000 13 C 2.194487 3.499166 0.000000 14 H 2.512358 4.190276 1.094775 0.000000 15 H 2.499668 4.173771 1.094537 1.759217 0.000000 16 C 3.499158 2.194549 1.554490 2.204218 2.197855 17 H 4.191159 2.512652 2.204018 2.354148 2.931376 18 H 4.172801 2.499921 2.197966 2.932575 2.336970 19 O 2.807147 4.338103 2.947781 2.609330 3.946762 20 O 4.338729 2.806475 3.500062 3.492846 4.575113 21 C 3.939991 3.939156 3.289005 2.869326 4.356223 22 H 4.094340 4.093405 2.972315 2.337626 3.940847 23 H 4.816628 4.815756 4.355408 3.830053 5.405616 16 17 18 19 20 16 C 0.000000 17 H 1.094871 0.000000 18 H 1.094539 1.759254 0.000000 19 O 3.500391 3.494656 4.575330 0.000000 20 O 2.948508 2.611752 3.947697 2.290160 0.000000 21 C 3.289556 2.871415 4.357082 1.412725 1.412510 22 H 2.972780 2.339136 3.941951 2.074042 2.073758 23 H 4.355991 3.832159 5.406604 2.051980 2.051761 21 22 23 21 C 0.000000 22 H 1.102494 0.000000 23 H 1.096803 1.795078 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018009 -0.670079 -0.669684 2 6 0 -0.797156 -1.295653 -0.027965 3 6 0 -0.797697 1.295776 -0.028631 4 6 0 -2.018226 0.669297 -0.670007 5 1 0 -2.823056 -1.276310 -1.076787 6 1 0 -2.823576 1.275021 -1.077272 7 6 0 0.428519 -0.777865 -0.825107 8 1 0 0.402842 -1.186230 -1.840047 9 6 0 0.428302 0.777331 -0.825554 10 1 0 0.402056 1.185237 -1.840639 11 1 0 -0.822356 2.389334 -0.051190 12 1 0 -0.821449 -2.389226 -0.049878 13 6 0 -0.701416 0.777747 1.433375 14 1 0 0.207944 1.177547 1.893544 15 1 0 -1.547622 1.169455 2.006533 16 6 0 -0.702045 -0.776743 1.433930 17 1 0 0.206450 -1.176599 1.895984 18 1 0 -1.549329 -1.167514 2.006141 19 8 0 1.685549 1.145072 -0.256858 20 8 0 1.685709 -1.145088 -0.256235 21 6 0 2.289799 0.000055 0.308483 22 1 0 2.167252 0.000221 1.404144 23 1 0 3.358357 0.000000 0.061172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110397 1.1811085 1.0823243 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 676.8621092812 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= 7.26D-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= 1.000000 0.000557 -0.000612 0.000061 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879945 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0092 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 -0.000039915 -0.000181924 0.000006519 2 6 -0.000075251 -0.000065482 -0.000009875 3 6 0.000060877 -0.000094243 -0.000073145 4 6 -0.000091707 0.000207278 0.000032094 5 1 0.000005955 0.000001327 -0.000006975 6 1 0.000007081 -0.000002271 -0.000015041 7 6 0.000028827 0.000205661 0.000070712 8 1 -0.000031807 -0.000012224 0.000011057 9 6 0.000010442 -0.000068481 0.000122074 10 1 0.000039997 0.000003839 -0.000008738 11 1 0.000033475 -0.000014504 -0.000028375 12 1 0.000004529 -0.000000988 -0.000006178 13 6 -0.000064989 -0.000008183 0.000000231 14 1 0.000016943 -0.000018574 0.000043008 15 1 -0.000007874 0.000005064 -0.000005319 16 6 0.000082499 0.000021346 -0.000011186 17 1 -0.000017294 0.000001698 -0.000021295 18 1 -0.000004944 0.000010935 -0.000009263 19 8 0.000026776 -0.000070232 -0.000024146 20 8 0.000038954 -0.000008429 -0.000032227 21 6 -0.000014638 0.000053634 -0.000050617 22 1 -0.000003981 0.000021327 0.000007986 23 1 -0.000003951 0.000013426 0.000008702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207278 RMS 0.000056346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143039 RMS 0.000021985 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 15 DE= -8.84D-06 DEPred=-9.33D-06 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 1.7894D+00 9.8155D-02 Trust test= 9.47D-01 RLast= 3.27D-02 DXMaxT set to 1.06D+00 ITU= 1 0 1 1 1 0 -1 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00092 0.00144 0.00250 0.00702 0.00974 Eigenvalues --- 0.01331 0.01434 0.01587 0.01773 0.01829 Eigenvalues --- 0.02080 0.02453 0.02916 0.03122 0.03168 Eigenvalues --- 0.03201 0.03589 0.03832 0.04303 0.04355 Eigenvalues --- 0.04823 0.04891 0.04954 0.05484 0.05698 Eigenvalues --- 0.05941 0.06227 0.06517 0.07080 0.07591 Eigenvalues --- 0.08349 0.09014 0.10597 0.11138 0.11340 Eigenvalues --- 0.12030 0.15099 0.15319 0.16379 0.17562 Eigenvalues --- 0.18466 0.19220 0.23079 0.24097 0.26658 Eigenvalues --- 0.27294 0.29125 0.29901 0.30954 0.31755 Eigenvalues --- 0.32439 0.32835 0.34206 0.35298 0.35318 Eigenvalues --- 0.35445 0.35452 0.36354 0.38219 0.38233 Eigenvalues --- 0.40087 0.40809 0.42608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.64306209D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.60989 0.14970 0.13497 0.06951 0.03594 Iteration 1 RMS(Cart)= 0.00072711 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86194 0.00001 0.00009 -0.00008 0.00001 2.86195 R2 2.53105 0.00014 0.00034 0.00004 0.00038 2.53144 R3 2.05394 0.00000 -0.00001 0.00000 -0.00001 2.05393 R4 2.93110 0.00005 0.00032 0.00008 0.00040 2.93150 R5 2.06748 0.00000 0.00002 -0.00002 0.00000 2.06747 R6 2.93696 -0.00002 -0.00011 -0.00007 -0.00018 2.93678 R7 2.86188 0.00003 0.00009 -0.00008 0.00001 2.86189 R8 2.93178 -0.00001 -0.00080 0.00072 -0.00008 2.93171 R9 2.06749 -0.00001 0.00001 -0.00004 -0.00003 2.06746 R10 2.93674 0.00002 0.00000 0.00017 0.00017 2.93691 R11 2.05395 0.00000 -0.00001 0.00000 -0.00001 2.05393 R12 2.06796 -0.00001 0.00001 -0.00005 -0.00004 2.06792 R13 2.93889 -0.00009 0.00038 -0.00059 -0.00021 2.93868 R14 2.69840 0.00002 0.00002 0.00024 0.00027 2.69867 R15 2.06791 0.00001 0.00003 0.00001 0.00004 2.06795 R16 2.69862 -0.00002 -0.00010 -0.00015 -0.00025 2.69836 R17 2.06882 0.00002 0.00001 0.00016 0.00018 2.06900 R18 2.06838 0.00001 0.00000 0.00000 0.00001 2.06838 R19 2.93756 -0.00001 0.00005 -0.00010 -0.00004 2.93752 R20 4.41747 -0.00003 -0.00003 0.00165 0.00162 4.41909 R21 2.06901 -0.00001 -0.00006 -0.00013 -0.00019 2.06881 R22 2.06838 0.00000 -0.00001 0.00001 0.00000 2.06838 R23 4.42033 0.00002 -0.00120 -0.00229 -0.00349 4.41683 R24 2.66966 -0.00008 -0.00009 -0.00038 -0.00047 2.66920 R25 2.66926 -0.00002 0.00013 0.00014 0.00026 2.66952 R26 2.08341 0.00001 -0.00004 0.00011 0.00006 2.08348 R27 2.07266 -0.00001 -0.00002 -0.00002 -0.00005 2.07261 A1 1.99687 -0.00003 -0.00006 0.00004 -0.00002 1.99685 A2 2.12398 0.00001 0.00001 0.00003 0.00005 2.12403 A3 2.16223 0.00001 0.00004 -0.00007 -0.00003 2.16221 A4 1.85600 0.00002 0.00018 0.00001 0.00019 1.85619 A5 1.96762 -0.00002 -0.00002 0.00013 0.00012 1.96774 A6 1.88597 0.00001 -0.00012 0.00043 0.00031 1.88628 A7 1.91870 0.00002 -0.00009 -0.00008 -0.00018 1.91852 A8 1.90033 -0.00005 0.00002 -0.00080 -0.00078 1.89955 A9 1.93257 0.00002 0.00005 0.00026 0.00030 1.93287 A10 1.85573 0.00005 0.00051 -0.00004 0.00047 1.85620 A11 1.96772 -0.00002 -0.00009 0.00014 0.00005 1.96777 A12 1.88647 -0.00001 -0.00047 -0.00005 -0.00052 1.88595 A13 1.91903 -0.00002 -0.00042 -0.00045 -0.00087 1.91815 A14 1.89958 -0.00001 0.00052 0.00012 0.00064 1.90022 A15 1.93262 0.00002 0.00000 0.00027 0.00027 1.93289 A16 1.99702 -0.00003 -0.00021 0.00001 -0.00020 1.99682 A17 2.16217 0.00001 0.00007 -0.00002 0.00006 2.16223 A18 2.12388 0.00002 0.00013 0.00002 0.00015 2.12403 A19 1.91085 -0.00004 -0.00012 -0.00052 -0.00064 1.91021 A20 1.91120 0.00004 -0.00010 0.00046 0.00037 1.91156 A21 1.98792 0.00002 0.00022 0.00038 0.00060 1.98852 A22 1.95293 0.00000 0.00006 -0.00010 -0.00004 1.95289 A23 1.86939 -0.00001 0.00004 -0.00008 -0.00004 1.86935 A24 1.83114 -0.00001 -0.00009 -0.00014 -0.00023 1.83091 A25 1.91148 -0.00001 -0.00009 -0.00031 -0.00039 1.91109 A26 1.91025 0.00000 0.00028 -0.00009 0.00019 1.91043 A27 1.98789 0.00002 0.00027 0.00031 0.00057 1.98846 A28 1.95307 0.00000 -0.00016 0.00014 -0.00001 1.95306 A29 1.83100 0.00001 -0.00008 0.00024 0.00016 1.83116 A30 1.86976 -0.00002 -0.00024 -0.00027 -0.00051 1.86925 A31 1.90198 0.00000 0.00038 0.00043 0.00082 1.90280 A32 1.90228 0.00001 -0.00010 -0.00018 -0.00028 1.90200 A33 1.91097 -0.00001 -0.00004 -0.00012 -0.00016 1.91081 A34 1.86646 -0.00001 -0.00008 0.00005 -0.00003 1.86643 A35 1.94483 -0.00001 -0.00005 -0.00037 -0.00042 1.94442 A36 1.93625 0.00001 -0.00011 0.00020 0.00009 1.93634 A37 2.00897 0.00001 -0.00083 -0.00062 -0.00145 2.00751 A38 1.91088 0.00002 -0.00007 0.00018 0.00011 1.91100 A39 1.90266 0.00001 0.00000 -0.00039 -0.00039 1.90227 A40 1.90199 -0.00002 0.00012 -0.00002 0.00011 1.90210 A41 1.94445 -0.00001 0.00015 0.00011 0.00027 1.94472 A42 1.93641 0.00000 -0.00013 -0.00008 -0.00021 1.93619 A43 1.86640 0.00001 -0.00007 0.00018 0.00011 1.86651 A44 2.00765 0.00002 -0.00019 0.00110 0.00091 2.00856 A45 1.90415 0.00001 -0.00003 -0.00005 -0.00008 1.90407 A46 1.90426 0.00000 -0.00012 -0.00012 -0.00024 1.90402 A47 1.89038 -0.00001 -0.00007 -0.00007 -0.00014 1.89024 A48 1.92840 0.00001 0.00001 -0.00009 -0.00008 1.92833 A49 1.90341 0.00000 -0.00002 0.00000 -0.00002 1.90338 A50 1.92826 -0.00001 0.00012 0.00007 0.00019 1.92845 A51 1.90336 0.00001 0.00000 0.00009 0.00009 1.90345 A52 1.90962 0.00000 -0.00004 0.00000 -0.00004 1.90958 A53 1.05499 -0.00001 0.00023 -0.00007 0.00016 1.05515 A54 1.87685 0.00000 0.00093 0.00074 0.00167 1.87852 A55 1.87765 -0.00001 0.00048 -0.00049 -0.00001 1.87765 D1 -1.02967 0.00004 0.00012 0.00042 0.00054 -1.02913 D2 -3.13342 0.00002 0.00014 0.00044 0.00057 -3.13285 D3 1.00822 0.00000 0.00017 -0.00028 -0.00011 1.00811 D4 2.12714 0.00002 0.00059 -0.00036 0.00023 2.12737 D5 0.02339 0.00000 0.00061 -0.00035 0.00026 0.02365 D6 -2.11816 -0.00001 0.00064 -0.00107 -0.00042 -2.11858 D7 -0.00001 0.00001 0.00016 -0.00027 -0.00011 -0.00012 D8 -3.12582 -0.00002 0.00043 -0.00114 -0.00071 -3.12652 D9 3.12598 0.00002 -0.00032 0.00054 0.00021 3.12620 D10 0.00018 0.00000 -0.00006 -0.00033 -0.00039 -0.00021 D11 -1.17162 0.00000 0.00000 -0.00010 -0.00010 -1.17172 D12 0.97549 0.00001 -0.00007 -0.00026 -0.00033 0.97516 D13 3.01938 0.00002 -0.00011 0.00012 0.00001 3.01938 D14 0.96340 0.00000 0.00003 0.00002 0.00005 0.96345 D15 3.11051 0.00000 -0.00004 -0.00014 -0.00018 3.11034 D16 -1.12879 0.00002 -0.00008 0.00024 0.00016 -1.12863 D17 3.08330 0.00000 0.00004 -0.00022 -0.00018 3.08313 D18 -1.05277 0.00000 -0.00002 -0.00038 -0.00040 -1.05317 D19 0.99111 0.00002 -0.00007 0.00000 -0.00007 0.99105 D20 -0.95693 -0.00001 0.00012 0.00122 0.00134 -0.95559 D21 -3.08807 -0.00001 -0.00003 0.00122 0.00119 -3.08689 D22 1.16388 -0.00002 -0.00001 0.00122 0.00121 1.16510 D23 1.05202 0.00000 0.00027 0.00106 0.00132 1.05334 D24 -1.07913 0.00000 0.00012 0.00105 0.00117 -1.07796 D25 -3.11035 0.00000 0.00014 0.00105 0.00119 -3.10916 D26 -3.11974 0.00000 0.00019 0.00060 0.00079 -3.11895 D27 1.03230 0.00000 0.00005 0.00059 0.00064 1.03294 D28 -0.99893 -0.00001 0.00007 0.00060 0.00066 -0.99827 D29 1.02929 -0.00001 0.00003 0.00021 0.00025 1.02954 D30 -2.12771 0.00001 -0.00022 0.00106 0.00083 -2.12687 D31 3.13332 -0.00002 -0.00020 -0.00029 -0.00049 3.13283 D32 -0.02368 0.00000 -0.00046 0.00056 0.00010 -0.02358 D33 -1.00783 -0.00002 -0.00059 0.00011 -0.00048 -1.00832 D34 2.11835 0.00000 -0.00085 0.00096 0.00010 2.11846 D35 -0.97531 0.00000 -0.00008 -0.00012 -0.00020 -0.97551 D36 1.17177 -0.00001 -0.00015 -0.00020 -0.00035 1.17142 D37 -3.01920 -0.00002 -0.00009 -0.00040 -0.00049 -3.01969 D38 -3.11046 0.00001 -0.00004 -0.00001 -0.00005 -3.11052 D39 -0.96338 0.00000 -0.00011 -0.00009 -0.00020 -0.96359 D40 1.12883 -0.00001 -0.00005 -0.00029 -0.00034 1.12849 D41 1.05303 0.00001 -0.00011 -0.00014 -0.00025 1.05278 D42 -3.08308 0.00001 -0.00017 -0.00022 -0.00040 -3.08348 D43 -0.99086 -0.00001 -0.00011 -0.00043 -0.00054 -0.99140 D44 3.08647 0.00004 0.00108 0.00061 0.00169 3.08816 D45 -1.16562 0.00003 0.00114 0.00081 0.00195 -1.16368 D46 0.95524 0.00005 0.00092 0.00087 0.00179 0.95703 D47 1.07797 -0.00001 0.00046 0.00062 0.00108 1.07905 D48 3.10906 -0.00002 0.00052 0.00082 0.00134 3.11039 D49 -1.05327 0.00000 0.00030 0.00088 0.00118 -1.05209 D50 -1.03341 0.00001 0.00065 0.00093 0.00158 -1.03183 D51 0.99768 0.00001 0.00071 0.00113 0.00184 0.99951 D52 3.11854 0.00003 0.00049 0.00119 0.00168 3.12021 D53 -0.00002 -0.00001 0.00001 0.00016 0.00018 0.00016 D54 -2.12152 0.00000 -0.00017 0.00039 0.00022 -2.12130 D55 2.14022 0.00002 0.00024 0.00050 0.00074 2.14096 D56 2.12195 -0.00002 -0.00016 -0.00024 -0.00040 2.12155 D57 0.00045 -0.00002 -0.00034 -0.00001 -0.00036 0.00009 D58 -2.02099 0.00001 0.00006 0.00010 0.00016 -2.02083 D59 -2.14022 -0.00004 -0.00014 -0.00046 -0.00060 -2.14082 D60 2.02147 -0.00003 -0.00032 -0.00024 -0.00056 2.02091 D61 0.00002 -0.00001 0.00008 -0.00012 -0.00004 -0.00002 D62 -1.88929 -0.00004 0.00056 -0.00039 0.00017 -1.88912 D63 2.27847 0.00000 0.00055 0.00008 0.00063 2.27910 D64 0.20044 0.00001 0.00050 0.00031 0.00081 0.20125 D65 1.88954 0.00001 -0.00067 -0.00019 -0.00087 1.88867 D66 -0.20044 0.00000 -0.00066 -0.00015 -0.00081 -0.20124 D67 -2.27874 0.00001 -0.00033 -0.00030 -0.00063 -2.27937 D68 -1.43597 0.00002 0.00073 0.00083 0.00156 -1.43441 D69 2.79336 0.00002 0.00069 0.00079 0.00148 2.79484 D70 0.67467 0.00001 0.00090 0.00074 0.00164 0.67630 D71 0.00109 -0.00003 -0.00063 -0.00141 -0.00204 -0.00094 D72 2.10701 -0.00002 -0.00057 -0.00170 -0.00228 2.10473 D73 -2.09885 -0.00001 -0.00065 -0.00145 -0.00210 -2.10095 D74 -2.10428 -0.00002 -0.00105 -0.00163 -0.00268 -2.10696 D75 0.00164 0.00000 -0.00100 -0.00193 -0.00292 -0.00128 D76 2.07897 0.00000 -0.00107 -0.00168 -0.00275 2.07622 D77 2.10135 -0.00001 -0.00085 -0.00158 -0.00243 2.09893 D78 -2.07592 0.00000 -0.00079 -0.00187 -0.00267 -2.07858 D79 0.00141 0.00000 -0.00087 -0.00162 -0.00249 -0.00108 D80 -0.73876 0.00000 -0.00068 -0.00029 -0.00097 -0.73973 D81 1.01811 -0.00001 -0.00054 -0.00126 -0.00180 1.01631 D82 1.43455 0.00002 0.00019 0.00091 0.00110 1.43565 D83 -0.67618 0.00001 0.00018 0.00087 0.00105 -0.67513 D84 -2.79480 0.00001 0.00030 0.00079 0.00108 -2.79371 D85 0.73940 0.00000 0.00022 -0.00038 -0.00016 0.73924 D86 -1.01612 0.00000 -0.00067 -0.00148 -0.00215 -1.01827 D87 0.33476 0.00001 0.00103 0.00032 0.00135 0.33611 D88 -1.77951 0.00002 0.00091 0.00034 0.00125 -1.77826 D89 2.40410 0.00001 0.00097 0.00039 0.00136 2.40545 D90 -0.33476 -0.00001 -0.00095 -0.00041 -0.00136 -0.33612 D91 1.77960 -0.00001 -0.00091 -0.00052 -0.00143 1.77817 D92 -2.40412 0.00000 -0.00089 -0.00041 -0.00130 -2.40542 D93 0.48933 0.00000 -0.00011 0.00043 0.00032 0.48965 D94 1.60175 -0.00001 0.00042 0.00041 0.00082 1.60257 D95 -1.60229 0.00001 -0.00011 0.00054 0.00043 -1.60186 D96 -0.48987 0.00000 0.00042 0.00051 0.00092 -0.48895 D97 2.58518 0.00000 -0.00016 0.00038 0.00023 2.58541 D98 -2.58558 -0.00001 0.00037 0.00035 0.00072 -2.58486 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003294 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-6.200133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178809 0.265664 -0.129071 2 6 0 -1.987898 -0.360562 0.566064 3 6 0 -1.987699 2.230773 0.566908 4 6 0 -3.178659 1.605244 -0.128705 5 1 0 -3.964954 -0.340104 -0.572195 6 1 0 -3.964565 2.211451 -0.571655 7 6 0 -0.727430 0.157841 -0.174855 8 1 0 -0.708092 -0.250000 -1.190126 9 6 0 -0.727200 1.712924 -0.174573 10 1 0 -0.707839 2.121302 -1.189644 11 1 0 -2.010549 3.324337 0.543556 12 1 0 -2.011060 -1.454114 0.542101 13 6 0 -1.958080 1.711894 2.031578 14 1 0 -1.071224 2.111710 2.533941 15 1 0 -2.830193 2.102541 2.565275 16 6 0 -1.957373 0.157426 2.030959 17 1 0 -1.069696 -0.242258 2.531760 18 1 0 -2.828602 -0.234284 2.565320 19 8 0 0.503566 2.080218 0.449321 20 8 0 0.503463 -0.209737 0.448997 21 6 0 1.081331 0.935236 1.041180 22 1 0 0.908996 0.935198 2.130155 23 1 0 2.160028 0.935284 0.842844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514477 0.000000 3 C 2.400995 2.591334 0.000000 4 C 1.339579 2.401043 1.514447 0.000000 5 H 1.086894 2.281404 3.437513 2.144603 0.000000 6 H 2.144616 3.437567 2.281380 1.086894 2.551555 7 C 2.454176 1.551284 2.536836 2.847039 3.299605 8 H 2.737918 2.175853 3.298302 3.266841 3.316189 9 C 2.847282 2.537172 1.551393 2.454251 3.854358 10 H 3.267094 3.298592 2.176121 2.738040 4.128991 11 H 3.342564 3.685036 1.094052 2.184422 4.300317 12 H 2.184432 1.094060 3.685044 3.342594 2.510054 13 C 2.872309 2.538442 1.554147 2.483548 3.875290 14 H 3.865414 3.290130 2.173321 3.433289 4.902361 15 H 3.279504 3.282252 2.172490 2.761569 4.134962 16 C 2.483817 1.554078 2.538333 2.872606 3.324804 17 H 3.433127 2.172798 3.289264 3.865108 4.245777 18 H 2.762667 2.172499 3.282875 3.280879 3.338636 19 O 4.145724 3.489760 2.498579 3.757459 5.183544 20 O 3.757565 2.498666 3.489396 4.145591 4.585475 21 C 4.468401 3.365263 3.364862 4.468227 5.449262 22 H 4.718318 3.537989 3.537386 4.718086 5.717034 23 H 5.467740 4.354436 4.354087 5.467571 6.414386 6 7 8 9 10 6 H 0.000000 7 C 3.854064 0.000000 8 H 4.128664 1.094296 0.000000 9 C 3.299505 1.555083 2.210154 0.000000 10 H 3.316068 2.210285 2.371301 1.094311 0.000000 11 H 2.510057 3.491304 4.180661 2.181592 2.479583 12 H 4.300348 2.181772 2.479562 3.491711 4.181019 13 C 3.324509 2.966130 3.973774 2.526296 3.479511 14 H 4.245715 3.357584 4.424727 2.759245 3.741287 15 H 3.337512 3.963809 4.913329 3.475795 4.313254 16 C 3.875749 2.525545 3.478806 2.966020 3.973718 17 H 4.902258 2.757352 3.739419 3.356230 4.423370 18 H 4.136742 3.475233 4.312793 3.964154 4.913876 19 O 4.585172 2.366533 3.096097 1.427913 2.038479 20 O 5.183354 1.428076 2.038679 2.366431 3.096149 21 C 5.448947 2.314022 3.096053 2.313793 3.095877 22 H 5.716659 2.931765 3.878651 2.931513 3.878410 23 H 6.414050 3.158724 3.709983 3.158472 3.709758 11 12 13 14 15 11 H 0.000000 12 H 4.778451 0.000000 13 C 2.194752 3.499279 0.000000 14 H 2.512852 4.191160 1.094868 0.000000 15 H 2.500390 4.173009 1.094540 1.759272 0.000000 16 C 3.499217 2.194685 1.554468 2.203969 2.197904 17 H 4.190317 2.512669 2.204113 2.353969 2.932329 18 H 4.173790 2.499955 2.197793 2.931391 2.336826 19 O 2.806685 4.338601 2.949390 2.612775 3.948634 20 O 4.338073 2.807128 3.500917 3.495103 4.575863 21 C 3.938927 3.939665 3.289697 2.871571 4.357234 22 H 4.092557 4.093587 2.972053 2.338481 3.941263 23 H 4.815688 4.816393 4.356033 3.832071 5.406622 16 17 18 19 20 16 C 0.000000 17 H 1.094769 0.000000 18 H 1.094540 1.759244 0.000000 19 O 3.500705 3.493652 4.575775 0.000000 20 O 2.948411 2.610323 3.947415 2.289955 0.000000 21 C 3.289130 2.869711 4.356416 1.412478 1.412648 22 H 2.971673 2.337287 3.940393 2.073801 2.074036 23 H 4.355419 3.830164 5.405667 2.051731 2.051925 21 22 23 21 C 0.000000 22 H 1.102528 0.000000 23 H 1.096779 1.795063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018385 -0.669450 -0.670117 2 6 0 -0.797675 -1.295700 -0.028776 3 6 0 -0.797350 1.295634 -0.028012 4 6 0 -2.018173 0.670130 -0.669795 5 1 0 -2.823533 -1.275201 -1.077719 6 1 0 -2.823033 1.276354 -1.077265 7 6 0 0.428509 -0.777361 -0.825194 8 1 0 0.402529 -1.185228 -1.840307 9 6 0 0.428804 0.777722 -0.824965 10 1 0 0.402885 1.186073 -1.839900 11 1 0 -0.821180 2.389198 -0.050351 12 1 0 -0.821920 -2.389252 -0.051654 13 6 0 -0.702448 0.776791 1.433893 14 1 0 0.205947 1.176589 1.896188 15 1 0 -1.549874 1.167483 2.005948 16 6 0 -0.701823 -0.777677 1.433285 17 1 0 0.207295 -1.177379 1.894004 18 1 0 -1.548364 -1.169342 2.005984 19 8 0 1.686186 1.144988 -0.256598 20 8 0 1.685990 -1.144967 -0.256855 21 6 0 2.289736 0.000001 0.308932 22 1 0 2.166145 -0.000004 1.404511 23 1 0 3.358512 0.000005 0.062680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111528 1.1808907 1.0821587 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 676.8433350715 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= 7.27D-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= 1.000000 -0.000293 0.000071 0.000029 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880152 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0092 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 -0.000002732 0.000030454 -0.000002838 2 6 0.000072120 0.000031381 0.000004903 3 6 0.000090033 0.000063038 -0.000032158 4 6 -0.000001249 -0.000038131 -0.000022989 5 1 0.000005693 -0.000001858 -0.000002329 6 1 -0.000001733 -0.000000862 0.000006727 7 6 0.000067053 0.000113387 -0.000058187 8 1 0.000016633 -0.000009580 -0.000008394 9 6 -0.000103515 -0.000152222 0.000041944 10 1 -0.000021753 -0.000000665 0.000005310 11 1 -0.000035368 0.000007776 0.000027201 12 1 -0.000005452 0.000004252 0.000012955 13 6 0.000061442 -0.000005470 -0.000014407 14 1 -0.000013685 0.000005979 -0.000026803 15 1 0.000000460 -0.000005683 -0.000003151 16 6 -0.000096121 -0.000019007 0.000016932 17 1 0.000022077 0.000000769 0.000029127 18 1 0.000002448 -0.000005077 0.000009069 19 8 -0.000009576 0.000048332 -0.000000759 20 8 -0.000029390 0.000009410 0.000018487 21 6 -0.000019123 -0.000046154 0.000007236 22 1 0.000001788 -0.000017188 -0.000005583 23 1 -0.000000052 -0.000012883 -0.000002291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152222 RMS 0.000039017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078037 RMS 0.000014556 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 15 16 DE= -2.07D-07 DEPred=-6.20D-07 R= 3.34D-01 Trust test= 3.34D-01 RLast= 1.26D-02 DXMaxT set to 1.06D+00 ITU= 0 1 0 1 1 1 0 -1 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00092 0.00167 0.00293 0.00706 0.00980 Eigenvalues --- 0.01324 0.01437 0.01588 0.01827 0.01889 Eigenvalues --- 0.02107 0.02470 0.03035 0.03133 0.03197 Eigenvalues --- 0.03316 0.03782 0.03859 0.04304 0.04383 Eigenvalues --- 0.04817 0.04913 0.04964 0.05576 0.05697 Eigenvalues --- 0.05988 0.06232 0.06770 0.07372 0.07755 Eigenvalues --- 0.08681 0.09051 0.10557 0.11148 0.11381 Eigenvalues --- 0.12153 0.14862 0.15803 0.16306 0.17082 Eigenvalues --- 0.18386 0.20009 0.23074 0.24077 0.26360 Eigenvalues --- 0.27295 0.28907 0.29799 0.30961 0.31547 Eigenvalues --- 0.32457 0.32829 0.34132 0.35287 0.35332 Eigenvalues --- 0.35448 0.35452 0.36201 0.38214 0.38272 Eigenvalues --- 0.40023 0.40853 0.42783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.37062618D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.57983 0.36799 0.02636 0.01737 0.00845 Iteration 1 RMS(Cart)= 0.00038236 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86195 0.00000 0.00001 -0.00004 -0.00003 2.86192 R2 2.53144 -0.00004 -0.00013 0.00020 0.00007 2.53151 R3 2.05393 0.00000 0.00000 -0.00001 0.00000 2.05393 R4 2.93150 0.00001 -0.00017 0.00027 0.00010 2.93160 R5 2.06747 0.00000 0.00001 -0.00001 -0.00001 2.06747 R6 2.93678 0.00001 0.00007 0.00001 0.00008 2.93686 R7 2.86189 0.00000 0.00000 0.00005 0.00005 2.86194 R8 2.93171 -0.00005 -0.00009 -0.00011 -0.00020 2.93151 R9 2.06746 0.00001 0.00002 0.00000 0.00001 2.06747 R10 2.93691 -0.00001 -0.00007 0.00001 -0.00006 2.93685 R11 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R12 2.06792 0.00001 0.00001 0.00000 0.00002 2.06794 R13 2.93868 -0.00008 0.00012 -0.00045 -0.00032 2.93836 R14 2.69867 -0.00003 -0.00010 -0.00011 -0.00021 2.69846 R15 2.06795 -0.00001 -0.00002 0.00002 0.00001 2.06796 R16 2.69836 0.00002 0.00010 0.00010 0.00020 2.69857 R17 2.06900 -0.00002 -0.00007 -0.00001 -0.00008 2.06892 R18 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R19 2.93752 0.00000 0.00002 -0.00003 -0.00001 2.93751 R20 4.41909 0.00000 -0.00065 0.00015 -0.00050 4.41859 R21 2.06881 0.00002 0.00007 0.00003 0.00011 2.06892 R22 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R23 4.41683 -0.00002 0.00141 -0.00016 0.00124 4.41808 R24 2.66920 0.00003 0.00018 0.00001 0.00018 2.66938 R25 2.66952 -0.00004 -0.00010 -0.00003 -0.00013 2.66939 R26 2.08348 -0.00001 -0.00002 0.00001 -0.00001 2.08346 R27 2.07261 0.00000 0.00001 0.00000 0.00001 2.07263 A1 1.99685 0.00001 0.00001 -0.00005 -0.00005 1.99680 A2 2.12403 -0.00001 -0.00002 0.00002 0.00000 2.12403 A3 2.16221 0.00000 0.00001 0.00003 0.00004 2.16225 A4 1.85619 -0.00001 -0.00005 0.00004 -0.00001 1.85618 A5 1.96774 0.00000 -0.00008 0.00006 -0.00003 1.96771 A6 1.88628 0.00000 -0.00015 -0.00010 -0.00025 1.88603 A7 1.91852 0.00001 0.00014 -0.00015 -0.00002 1.91851 A8 1.89955 0.00002 0.00032 0.00010 0.00043 1.89998 A9 1.93287 -0.00001 -0.00016 0.00005 -0.00010 1.93277 A10 1.85620 -0.00002 -0.00015 0.00023 0.00008 1.85628 A11 1.96777 0.00000 -0.00006 -0.00009 -0.00015 1.96762 A12 1.88595 0.00001 0.00015 -0.00004 0.00011 1.88606 A13 1.91815 0.00003 0.00041 0.00009 0.00049 1.91865 A14 1.90022 -0.00001 -0.00020 -0.00020 -0.00040 1.89983 A15 1.93289 -0.00001 -0.00016 0.00001 -0.00015 1.93274 A16 1.99682 -0.00001 0.00006 -0.00006 -0.00001 1.99682 A17 2.16223 0.00000 -0.00001 0.00001 -0.00001 2.16222 A18 2.12403 0.00000 -0.00005 0.00006 0.00001 2.12404 A19 1.91021 0.00002 0.00015 -0.00013 0.00002 1.91023 A20 1.91156 -0.00003 -0.00017 -0.00006 -0.00023 1.91134 A21 1.98852 -0.00002 -0.00018 -0.00023 -0.00041 1.98811 A22 1.95289 0.00001 0.00008 0.00014 0.00022 1.95311 A23 1.86935 -0.00001 0.00003 0.00009 0.00013 1.86948 A24 1.83091 0.00004 0.00008 0.00021 0.00029 1.83120 A25 1.91109 0.00005 0.00017 0.00016 0.00034 1.91142 A26 1.91043 -0.00002 -0.00009 0.00004 -0.00005 1.91038 A27 1.98846 -0.00002 -0.00018 0.00014 -0.00004 1.98842 A28 1.95306 -0.00001 0.00001 -0.00014 -0.00013 1.95293 A29 1.83116 -0.00001 -0.00008 -0.00005 -0.00013 1.83103 A30 1.86925 0.00001 0.00018 -0.00018 0.00000 1.86925 A31 1.90280 0.00000 -0.00030 0.00002 -0.00028 1.90252 A32 1.90200 -0.00001 0.00010 -0.00003 0.00007 1.90207 A33 1.91081 0.00001 0.00007 0.00001 0.00007 1.91088 A34 1.86643 0.00000 0.00001 0.00001 0.00002 1.86645 A35 1.94442 0.00000 0.00017 -0.00001 0.00016 1.94458 A36 1.93634 -0.00001 -0.00005 0.00000 -0.00005 1.93629 A37 2.00751 0.00000 0.00051 0.00002 0.00053 2.00804 A38 1.91100 -0.00003 -0.00006 -0.00003 -0.00009 1.91091 A39 1.90227 0.00000 0.00014 0.00014 0.00028 1.90255 A40 1.90210 0.00002 -0.00001 -0.00005 -0.00006 1.90204 A41 1.94472 0.00001 -0.00009 -0.00008 -0.00017 1.94455 A42 1.93619 0.00001 0.00007 0.00002 0.00009 1.93628 A43 1.86651 -0.00001 -0.00006 0.00001 -0.00005 1.86646 A44 2.00856 -0.00001 -0.00041 0.00000 -0.00041 2.00815 A45 1.90407 -0.00001 0.00003 -0.00004 -0.00002 1.90405 A46 1.90402 0.00000 0.00008 -0.00010 -0.00002 1.90400 A47 1.89024 -0.00001 0.00005 -0.00001 0.00004 1.89028 A48 1.92833 -0.00001 0.00003 0.00005 0.00008 1.92841 A49 1.90338 0.00001 0.00001 0.00003 0.00003 1.90342 A50 1.92845 0.00002 -0.00006 -0.00003 -0.00009 1.92836 A51 1.90345 -0.00001 -0.00004 -0.00001 -0.00005 1.90340 A52 1.90958 -0.00001 0.00001 -0.00002 -0.00001 1.90957 A53 1.05515 0.00001 -0.00005 -0.00005 -0.00010 1.05505 A54 1.87852 -0.00001 -0.00056 -0.00023 -0.00079 1.87773 A55 1.87765 0.00000 0.00005 0.00025 0.00030 1.87794 D1 -1.02913 -0.00001 -0.00020 0.00000 -0.00020 -1.02933 D2 -3.13285 0.00000 -0.00029 0.00013 -0.00016 -3.13301 D3 1.00811 0.00001 0.00007 0.00010 0.00017 1.00827 D4 2.12737 -0.00001 0.00008 -0.00023 -0.00015 2.12722 D5 0.02365 0.00000 -0.00001 -0.00010 -0.00011 0.02354 D6 -2.11858 0.00001 0.00035 -0.00014 0.00021 -2.11837 D7 -0.00012 0.00000 0.00007 0.00009 0.00016 0.00004 D8 -3.12652 0.00000 0.00044 -0.00014 0.00030 -3.12622 D9 3.12620 0.00000 -0.00022 0.00033 0.00011 3.12631 D10 -0.00021 0.00000 0.00015 0.00010 0.00025 0.00004 D11 -1.17172 0.00000 0.00001 0.00018 0.00018 -1.17154 D12 0.97516 0.00000 0.00010 0.00023 0.00033 0.97549 D13 3.01938 0.00002 -0.00002 0.00030 0.00028 3.01966 D14 0.96345 0.00000 -0.00004 0.00018 0.00014 0.96359 D15 3.11034 0.00000 0.00004 0.00023 0.00028 3.11061 D16 -1.12863 0.00001 -0.00008 0.00031 0.00023 -1.12840 D17 3.08313 0.00000 0.00005 0.00022 0.00027 3.08339 D18 -1.05317 0.00000 0.00014 0.00027 0.00041 -1.05276 D19 0.99105 0.00001 0.00002 0.00035 0.00037 0.99141 D20 -0.95559 -0.00002 -0.00054 -0.00033 -0.00087 -0.95646 D21 -3.08689 0.00000 -0.00049 -0.00030 -0.00078 -3.08767 D22 1.16510 0.00000 -0.00049 -0.00035 -0.00085 1.16425 D23 1.05334 -0.00002 -0.00051 -0.00028 -0.00079 1.05255 D24 -1.07796 -0.00001 -0.00046 -0.00024 -0.00070 -1.07866 D25 -3.10916 -0.00001 -0.00046 -0.00030 -0.00077 -3.10993 D26 -3.11895 -0.00001 -0.00023 -0.00037 -0.00060 -3.11955 D27 1.03294 0.00000 -0.00018 -0.00033 -0.00051 1.03242 D28 -0.99827 0.00000 -0.00018 -0.00039 -0.00058 -0.99884 D29 1.02954 -0.00001 -0.00011 -0.00025 -0.00036 1.02918 D30 -2.12687 -0.00001 -0.00048 -0.00002 -0.00050 -2.12737 D31 3.13283 0.00001 0.00026 -0.00004 0.00022 3.13305 D32 -0.02358 0.00001 -0.00011 0.00019 0.00008 -0.02350 D33 -1.00832 0.00000 0.00012 -0.00012 0.00000 -1.00831 D34 2.11846 0.00000 -0.00024 0.00011 -0.00013 2.11832 D35 -0.97551 0.00000 0.00006 0.00032 0.00038 -0.97513 D36 1.17142 0.00000 0.00012 0.00028 0.00040 1.17182 D37 -3.01969 -0.00001 0.00016 0.00018 0.00034 -3.01935 D38 -3.11052 -0.00001 -0.00001 0.00023 0.00022 -3.11030 D39 -0.96359 0.00000 0.00005 0.00020 0.00025 -0.96334 D40 1.12849 -0.00001 0.00009 0.00009 0.00018 1.12867 D41 1.05278 -0.00001 0.00005 0.00029 0.00035 1.05313 D42 -3.08348 0.00000 0.00012 0.00026 0.00037 -3.08310 D43 -0.99140 -0.00002 0.00016 0.00015 0.00031 -0.99109 D44 3.08816 0.00000 -0.00056 -0.00007 -0.00063 3.08753 D45 -1.16368 -0.00001 -0.00066 -0.00006 -0.00072 -1.16440 D46 0.95703 -0.00001 -0.00063 -0.00007 -0.00070 0.95633 D47 1.07905 0.00002 -0.00037 -0.00021 -0.00058 1.07847 D48 3.11039 0.00002 -0.00047 -0.00020 -0.00067 3.10972 D49 -1.05209 0.00001 -0.00043 -0.00022 -0.00065 -1.05274 D50 -1.03183 -0.00001 -0.00064 -0.00020 -0.00084 -1.03267 D51 0.99951 -0.00001 -0.00074 -0.00019 -0.00093 0.99858 D52 3.12021 -0.00002 -0.00071 -0.00020 -0.00091 3.11931 D53 0.00016 0.00000 -0.00004 -0.00034 -0.00038 -0.00022 D54 -2.12130 0.00000 -0.00004 -0.00041 -0.00046 -2.12176 D55 2.14096 0.00000 -0.00021 -0.00011 -0.00032 2.14064 D56 2.12155 0.00001 0.00009 -0.00045 -0.00036 2.12119 D57 0.00009 0.00000 0.00008 -0.00053 -0.00045 -0.00035 D58 -2.02083 0.00000 -0.00009 -0.00022 -0.00031 -2.02114 D59 -2.14082 0.00002 0.00021 -0.00015 0.00006 -2.14076 D60 2.02091 0.00002 0.00021 -0.00023 -0.00002 2.02089 D61 -0.00002 0.00002 0.00004 0.00008 0.00012 0.00010 D62 -1.88912 0.00001 -0.00001 -0.00001 -0.00002 -1.88914 D63 2.27910 0.00001 -0.00011 0.00024 0.00012 2.27922 D64 0.20125 -0.00001 -0.00026 -0.00008 -0.00034 0.20091 D65 1.88867 0.00003 0.00028 0.00019 0.00047 1.88914 D66 -0.20124 -0.00001 0.00022 -0.00006 0.00017 -0.20108 D67 -2.27937 0.00000 0.00017 0.00021 0.00038 -2.27899 D68 -1.43441 -0.00002 -0.00053 -0.00021 -0.00075 -1.43515 D69 2.79484 0.00000 -0.00050 -0.00020 -0.00070 2.79414 D70 0.67630 0.00000 -0.00054 -0.00020 -0.00074 0.67557 D71 -0.00094 0.00002 0.00077 0.00026 0.00103 0.00009 D72 2.10473 0.00001 0.00085 0.00036 0.00121 2.10595 D73 -2.10095 0.00000 0.00078 0.00033 0.00110 -2.09985 D74 -2.10696 0.00001 0.00099 0.00024 0.00123 -2.10573 D75 -0.00128 0.00000 0.00107 0.00034 0.00141 0.00013 D76 2.07622 0.00000 0.00100 0.00031 0.00130 2.07752 D77 2.09893 0.00001 0.00090 0.00023 0.00113 2.10006 D78 -2.07858 0.00000 0.00099 0.00033 0.00132 -2.07727 D79 -0.00108 0.00000 0.00091 0.00030 0.00121 0.00012 D80 -0.73973 -0.00001 0.00031 0.00002 0.00032 -0.73940 D81 1.01631 0.00001 0.00064 0.00042 0.00106 1.01736 D82 1.43565 -0.00003 -0.00043 -0.00037 -0.00080 1.43485 D83 -0.67513 0.00000 -0.00040 -0.00037 -0.00077 -0.67590 D84 -2.79371 -0.00001 -0.00040 -0.00035 -0.00075 -2.79446 D85 0.73924 -0.00001 0.00009 0.00022 0.00030 0.73954 D86 -1.01827 0.00001 0.00077 0.00063 0.00140 -1.01687 D87 0.33611 0.00000 -0.00039 0.00001 -0.00039 0.33572 D88 -1.77826 -0.00001 -0.00037 0.00002 -0.00035 -1.77860 D89 2.40545 -0.00001 -0.00041 0.00000 -0.00041 2.40505 D90 -0.33612 0.00001 0.00042 0.00006 0.00048 -0.33564 D91 1.77817 0.00001 0.00045 0.00010 0.00055 1.77872 D92 -2.40542 0.00001 0.00040 0.00004 0.00044 -2.40498 D93 0.48965 0.00000 -0.00013 -0.00020 -0.00033 0.48932 D94 1.60257 0.00000 -0.00028 -0.00025 -0.00054 1.60203 D95 -1.60186 0.00000 -0.00017 -0.00020 -0.00037 -1.60223 D96 -0.48895 0.00000 -0.00032 -0.00025 -0.00058 -0.48952 D97 2.58541 0.00000 -0.00009 -0.00015 -0.00025 2.58516 D98 -2.58486 0.00001 -0.00025 -0.00020 -0.00045 -2.58531 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.854231D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5513 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5514 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5551 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4279 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5545 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3385 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3373 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4125 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4126 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1025 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6978 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8852 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3517 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7431 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.076 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9233 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8362 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7454 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3524 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7449 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0568 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9021 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8747 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7464 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4094 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8866 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6981 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4472 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5245 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.9338 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.8922 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.1059 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9033 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.4973 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4598 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.9305 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9018 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9177 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1004 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0223 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9766 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4814 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9385 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4068 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9444 -DE/DX = 0.0 ! ! A37 A(13,14,22) 115.0221 -DE/DX = 0.0 ! ! A38 A(2,16,13) 109.492 -DE/DX = 0.0 ! ! A39 A(2,16,17) 108.9921 -DE/DX = 0.0 ! ! A40 A(2,16,18) 108.982 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.4243 -DE/DX = 0.0 ! ! A42 A(13,16,18) 110.9357 -DE/DX = 0.0 ! ! A43 A(17,16,18) 106.9431 -DE/DX = 0.0 ! ! A44 A(16,17,22) 115.0819 -DE/DX = 0.0 ! ! A45 A(9,19,21) 109.0952 -DE/DX = 0.0 ! ! A46 A(7,20,21) 109.0922 -DE/DX = 0.0 ! ! A47 A(19,21,20) 108.3028 -DE/DX = 0.0 ! ! A48 A(19,21,22) 110.485 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.0559 -DE/DX = 0.0 ! ! A50 A(20,21,22) 110.4921 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.0596 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.4111 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4557 -DE/DX = 0.0 ! ! A54 A(14,22,21) 107.6314 -DE/DX = 0.0 ! ! A55 A(17,22,21) 107.5813 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.9646 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.4991 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7602 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8895 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3549 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3858 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0068 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1366 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1179 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0119 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1347 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8727 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9979 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.2017 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2091 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6657 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6501 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3425 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.7827 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7513 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8656 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7552 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3518 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7624 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1417 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7029 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1828 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1964 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9881 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.861 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.4981 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.351 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7723 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3786 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8925 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1174 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0154 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2194 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.2094 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6577 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3197 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6703 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.8031 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.9388 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.6737 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.8335 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.8249 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.2124 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.2803 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1197 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2679 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7751 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.009 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5415 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6681 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5559 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0054 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.785 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6601 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.7894 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.2383 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5827 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.5306 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.2128 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.5305 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5982 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -82.1854 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 160.1326 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 38.7494 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.054 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 120.5923 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -120.3756 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -120.7198 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0735 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 118.9586 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 120.2596 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -119.0941 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0621 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -42.3831 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 58.23 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 82.257 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -38.6821 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -160.0679 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 42.3552 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -58.3426 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 19.2578 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -101.8866 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 137.8224 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -19.2583 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 101.8817 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -137.8206 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 28.0551 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 91.8205 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -91.7799 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -28.0146 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.1331 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.1016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178809 0.265664 -0.129071 2 6 0 -1.987898 -0.360562 0.566064 3 6 0 -1.987699 2.230773 0.566908 4 6 0 -3.178659 1.605244 -0.128705 5 1 0 -3.964954 -0.340104 -0.572195 6 1 0 -3.964565 2.211451 -0.571655 7 6 0 -0.727430 0.157841 -0.174855 8 1 0 -0.708092 -0.250000 -1.190126 9 6 0 -0.727200 1.712924 -0.174573 10 1 0 -0.707839 2.121302 -1.189644 11 1 0 -2.010549 3.324337 0.543556 12 1 0 -2.011060 -1.454114 0.542101 13 6 0 -1.958080 1.711894 2.031578 14 1 0 -1.071224 2.111710 2.533941 15 1 0 -2.830193 2.102541 2.565275 16 6 0 -1.957373 0.157426 2.030959 17 1 0 -1.069696 -0.242258 2.531760 18 1 0 -2.828602 -0.234284 2.565320 19 8 0 0.503566 2.080218 0.449321 20 8 0 0.503463 -0.209737 0.448997 21 6 0 1.081331 0.935236 1.041180 22 1 0 0.908996 0.935198 2.130155 23 1 0 2.160028 0.935284 0.842844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514477 0.000000 3 C 2.400995 2.591334 0.000000 4 C 1.339579 2.401043 1.514447 0.000000 5 H 1.086894 2.281404 3.437513 2.144603 0.000000 6 H 2.144616 3.437567 2.281380 1.086894 2.551555 7 C 2.454176 1.551284 2.536836 2.847039 3.299605 8 H 2.737918 2.175853 3.298302 3.266841 3.316189 9 C 2.847282 2.537172 1.551393 2.454251 3.854358 10 H 3.267094 3.298592 2.176121 2.738040 4.128991 11 H 3.342564 3.685036 1.094052 2.184422 4.300317 12 H 2.184432 1.094060 3.685044 3.342594 2.510054 13 C 2.872309 2.538442 1.554147 2.483548 3.875290 14 H 3.865414 3.290130 2.173321 3.433289 4.902361 15 H 3.279504 3.282252 2.172490 2.761569 4.134962 16 C 2.483817 1.554078 2.538333 2.872606 3.324804 17 H 3.433127 2.172798 3.289264 3.865108 4.245777 18 H 2.762667 2.172499 3.282875 3.280879 3.338636 19 O 4.145724 3.489760 2.498579 3.757459 5.183544 20 O 3.757565 2.498666 3.489396 4.145591 4.585475 21 C 4.468401 3.365263 3.364862 4.468227 5.449262 22 H 4.718318 3.537989 3.537386 4.718086 5.717034 23 H 5.467740 4.354436 4.354087 5.467571 6.414386 6 7 8 9 10 6 H 0.000000 7 C 3.854064 0.000000 8 H 4.128664 1.094296 0.000000 9 C 3.299505 1.555083 2.210154 0.000000 10 H 3.316068 2.210285 2.371301 1.094311 0.000000 11 H 2.510057 3.491304 4.180661 2.181592 2.479583 12 H 4.300348 2.181772 2.479562 3.491711 4.181019 13 C 3.324509 2.966130 3.973774 2.526296 3.479511 14 H 4.245715 3.357584 4.424727 2.759245 3.741287 15 H 3.337512 3.963809 4.913329 3.475795 4.313254 16 C 3.875749 2.525545 3.478806 2.966020 3.973718 17 H 4.902258 2.757352 3.739419 3.356230 4.423370 18 H 4.136742 3.475233 4.312793 3.964154 4.913876 19 O 4.585172 2.366533 3.096097 1.427913 2.038479 20 O 5.183354 1.428076 2.038679 2.366431 3.096149 21 C 5.448947 2.314022 3.096053 2.313793 3.095877 22 H 5.716659 2.931765 3.878651 2.931513 3.878410 23 H 6.414050 3.158724 3.709983 3.158472 3.709758 11 12 13 14 15 11 H 0.000000 12 H 4.778451 0.000000 13 C 2.194752 3.499279 0.000000 14 H 2.512852 4.191160 1.094868 0.000000 15 H 2.500390 4.173009 1.094540 1.759272 0.000000 16 C 3.499217 2.194685 1.554468 2.203969 2.197904 17 H 4.190317 2.512669 2.204113 2.353969 2.932329 18 H 4.173790 2.499955 2.197793 2.931391 2.336826 19 O 2.806685 4.338601 2.949390 2.612775 3.948634 20 O 4.338073 2.807128 3.500917 3.495103 4.575863 21 C 3.938927 3.939665 3.289697 2.871571 4.357234 22 H 4.092557 4.093587 2.972053 2.338481 3.941263 23 H 4.815688 4.816393 4.356033 3.832071 5.406622 16 17 18 19 20 16 C 0.000000 17 H 1.094769 0.000000 18 H 1.094540 1.759244 0.000000 19 O 3.500705 3.493652 4.575775 0.000000 20 O 2.948411 2.610323 3.947415 2.289955 0.000000 21 C 3.289130 2.869711 4.356416 1.412478 1.412648 22 H 2.971673 2.337287 3.940393 2.073801 2.074036 23 H 4.355419 3.830164 5.405667 2.051731 2.051925 21 22 23 21 C 0.000000 22 H 1.102528 0.000000 23 H 1.096779 1.795063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018385 -0.669450 -0.670117 2 6 0 -0.797675 -1.295700 -0.028776 3 6 0 -0.797350 1.295634 -0.028012 4 6 0 -2.018173 0.670130 -0.669795 5 1 0 -2.823533 -1.275201 -1.077719 6 1 0 -2.823033 1.276354 -1.077265 7 6 0 0.428509 -0.777361 -0.825194 8 1 0 0.402529 -1.185228 -1.840307 9 6 0 0.428804 0.777722 -0.824965 10 1 0 0.402885 1.186073 -1.839900 11 1 0 -0.821180 2.389198 -0.050351 12 1 0 -0.821920 -2.389252 -0.051654 13 6 0 -0.702448 0.776791 1.433893 14 1 0 0.205947 1.176589 1.896188 15 1 0 -1.549874 1.167483 2.005948 16 6 0 -0.701823 -0.777677 1.433285 17 1 0 0.207295 -1.177379 1.894004 18 1 0 -1.548364 -1.169342 2.005984 19 8 0 1.686186 1.144988 -0.256598 20 8 0 1.685990 -1.144967 -0.256855 21 6 0 2.289736 0.000001 0.308932 22 1 0 2.166145 -0.000004 1.404511 23 1 0 3.358512 0.000005 0.062680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111528 1.1808907 1.0821587 ********************************************************************** 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 -- -19.15183 -19.15182 -10.27626 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19213 -10.18531 -10.18447 -10.18259 Alpha occ. eigenvalues -- -10.18241 -1.08212 -0.99184 -0.86266 -0.75232 Alpha occ. eigenvalues -- -0.74955 -0.74119 -0.64160 -0.61846 -0.59219 Alpha occ. eigenvalues -- -0.58781 -0.52792 -0.50962 -0.49771 -0.48523 Alpha occ. eigenvalues -- -0.44841 -0.43791 -0.43326 -0.40529 -0.40503 Alpha occ. eigenvalues -- -0.39499 -0.38607 -0.37601 -0.35189 -0.33602 Alpha occ. eigenvalues -- -0.32367 -0.30713 -0.29990 -0.26218 -0.26130 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01199 0.08131 0.10155 0.10907 0.13085 Alpha virt. eigenvalues -- 0.13593 0.14070 0.14497 0.15471 0.17189 Alpha virt. eigenvalues -- 0.17330 0.17610 0.20200 0.20530 0.21061 Alpha virt. eigenvalues -- 0.22035 0.22373 0.22760 0.23988 0.24680 Alpha virt. eigenvalues -- 0.25517 0.28055 0.31698 0.34529 0.39850 Alpha virt. eigenvalues -- 0.42230 0.48771 0.50027 0.51631 0.53851 Alpha virt. eigenvalues -- 0.55200 0.55505 0.56425 0.59579 0.59591 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63526 0.64068 0.66712 Alpha virt. eigenvalues -- 0.67518 0.67868 0.71089 0.71147 0.76825 Alpha virt. eigenvalues -- 0.78473 0.80786 0.81100 0.82511 0.83158 Alpha virt. eigenvalues -- 0.84533 0.84832 0.85260 0.86463 0.86755 Alpha virt. eigenvalues -- 0.88023 0.89907 0.91607 0.92079 0.93396 Alpha virt. eigenvalues -- 0.94095 0.94860 0.96369 1.02700 1.03191 Alpha virt. eigenvalues -- 1.08790 1.10644 1.11232 1.16025 1.17466 Alpha virt. eigenvalues -- 1.19812 1.21356 1.25611 1.30454 1.33024 Alpha virt. eigenvalues -- 1.37332 1.39211 1.48491 1.48901 1.53234 Alpha virt. eigenvalues -- 1.58347 1.60906 1.62623 1.63874 1.67127 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74341 1.76609 1.77144 Alpha virt. eigenvalues -- 1.78107 1.83559 1.83719 1.87123 1.90585 Alpha virt. eigenvalues -- 1.92549 1.93269 1.99702 2.01112 2.01489 Alpha virt. eigenvalues -- 2.02186 2.05136 2.05687 2.07269 2.09667 Alpha virt. eigenvalues -- 2.12511 2.12971 2.18750 2.21057 2.21588 Alpha virt. eigenvalues -- 2.24419 2.26294 2.31048 2.36651 2.37325 Alpha virt. eigenvalues -- 2.39141 2.41210 2.44107 2.46292 2.46849 Alpha virt. eigenvalues -- 2.48831 2.54467 2.57267 2.62363 2.66988 Alpha virt. eigenvalues -- 2.67640 2.69532 2.70680 2.72703 2.77714 Alpha virt. eigenvalues -- 2.82120 2.82556 2.86896 2.89871 2.92697 Alpha virt. eigenvalues -- 2.99059 3.15550 4.01831 4.17451 4.21420 Alpha virt. eigenvalues -- 4.26810 4.27417 4.41464 4.42803 4.56023 Alpha virt. eigenvalues -- 4.56462 4.71274 5.03146 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27626 -10.23796 -10.23778 1 1 C 1S -0.00001 0.00003 -0.00003 -0.00008 -0.00009 2 2S -0.00005 0.00013 -0.00009 -0.00021 -0.00023 3 2PX -0.00001 0.00003 -0.00002 -0.00006 -0.00009 4 2PY 0.00002 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00062 -0.00093 0.00015 0.00060 -0.00003 7 3PX 0.00037 -0.00053 0.00033 0.00023 0.00019 8 3PY 0.00028 -0.00010 0.00029 -0.00008 -0.00053 9 3PZ 0.00014 -0.00014 0.00014 0.00008 0.00010 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00001 0.00004 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00001 0.00007 -0.00003 -0.00010 -0.00012 13 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00006 15 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00129 0.00134 17 2S 0.00001 0.00004 0.00020 -0.00020 -0.00057 18 2PX 0.00000 0.00006 0.00000 -0.00009 0.00022 19 2PY -0.00001 0.00001 0.00004 -0.00006 -0.00005 20 2PZ 0.00000 0.00001 0.00003 0.00000 -0.00025 21 3S -0.00034 0.00036 -0.00126 0.00300 0.00693 22 3PX -0.00001 -0.00030 -0.00031 0.00173 0.00264 23 3PY -0.00015 0.00012 -0.00079 0.00058 0.00227 24 3PZ -0.00016 -0.00020 -0.00064 -0.00044 -0.00022 25 4XX -0.00002 0.00001 0.00002 -0.00022 -0.00015 26 4YY -0.00001 0.00003 0.00003 -0.00011 -0.00024 27 4ZZ 0.00000 0.00002 0.00004 -0.00022 -0.00026 28 4XY 0.00000 -0.00003 -0.00003 0.00001 0.00006 29 4XZ -0.00002 0.00001 -0.00004 0.00005 0.00006 30 4YZ -0.00001 0.00001 -0.00002 0.00003 0.00001 31 3 C 1S 0.00001 0.00000 0.00005 0.00139 -0.00123 32 2S 0.00003 0.00002 0.00020 -0.00025 0.00055 33 2PX 0.00005 0.00003 0.00000 -0.00007 -0.00023 34 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00002 0.00025 36 3S 0.00047 -0.00015 -0.00126 0.00356 -0.00667 37 3PX -0.00026 -0.00014 -0.00031 0.00194 -0.00249 38 3PY -0.00017 0.00008 0.00080 -0.00077 0.00221 39 3PZ -0.00011 -0.00023 -0.00064 -0.00046 0.00019 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00000 0.00003 -0.00013 0.00023 42 4ZZ 0.00002 0.00001 0.00004 -0.00024 0.00024 43 4XY 0.00003 0.00001 0.00003 -0.00002 0.00006 44 4XZ 0.00001 -0.00001 -0.00004 0.00006 -0.00006 45 4YZ -0.00001 0.00001 0.00002 -0.00003 0.00001 46 4 C 1S 0.00003 0.00000 -0.00003 -0.00009 0.00008 47 2S 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3PY 0.00000 0.00000 0.27761 164 3PZ 0.00000 0.00000 0.00000 0.35365 165 4XX -0.00173 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01357 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01550 0.00286 0.03080 0.00341 -0.00009 173 2PX 0.00293 -0.00334 0.01541 0.00144 -0.00010 174 2PY 0.00815 0.00873 0.01974 0.01180 -0.00047 175 2PZ 0.00283 0.00126 0.01411 -0.00475 -0.00002 176 3S -0.06247 0.00081 0.02257 0.00198 0.00009 177 3PX -0.00477 -0.00078 0.00707 0.00227 -0.00041 178 3PY -0.00293 0.00439 -0.00002 0.00905 -0.00033 179 3PZ -0.00344 0.00311 0.00610 0.00951 -0.00015 180 4XX -0.00173 -0.00106 0.00064 0.00130 0.00004 181 4YY 0.00644 0.00193 -0.00101 0.00254 -0.00013 182 4ZZ -0.00154 0.00097 0.00000 -0.00138 -0.00003 183 4XY 0.00071 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00099 -0.00004 186 22 H 1S -0.00177 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00421 0.00395 -0.00297 -0.03303 -0.00028 188 23 H 1S -0.00193 -0.00462 -0.00032 0.00062 0.00012 189 2S -0.00379 -0.01771 -0.00270 0.00323 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00071 0.00011 0.00086 173 2PX 0.00193 0.00007 0.00005 0.00001 0.00058 174 2PY 0.00176 -0.00003 0.00022 0.00011 0.00084 175 2PZ 0.00166 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00012 178 3PY 0.00012 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00081 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00000 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 0.00000 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34152 173 2PX 0.00000 0.00000 0.42270 174 2PY 0.00000 0.00000 0.00000 0.29838 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42337 176 3S -0.02740 0.20765 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08941 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04071 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07762 180 4XX -0.00140 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00719 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00088 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03180 0.00214 0.00000 0.09701 187 2S -0.00088 0.01388 0.00201 0.00000 0.06190 188 23 H 1S -0.00189 0.03363 0.09489 0.00000 0.00669 189 2S -0.00129 0.01889 0.05552 0.00000 0.00523 176 177 178 179 180 176 3S 0.22658 177 3PX 0.00000 0.06349 178 3PY 0.00000 0.00000 0.02925 179 3PZ 0.00000 0.00000 0.00000 0.05829 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00171 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04257 0.00082 0.00000 0.04061 -0.00135 187 2S 0.02631 0.00098 0.00000 0.02664 -0.00570 188 23 H 1S 0.03844 0.04909 0.00000 0.00081 0.00860 189 2S 0.02308 0.04172 0.00000 0.00048 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00264 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00152 0.00953 0.00000 0.00018 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00098 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00019 0.00000 186 187 188 189 186 22 H 1S 0.22507 187 2S 0.12846 0.21972 188 23 H 1S -0.00073 -0.01326 0.22416 189 2S -0.01173 -0.04761 0.11529 0.16264 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68834 4 2PY 0.76737 5 2PZ 0.60149 6 3S 0.52872 7 3PX 0.24981 8 3PY 0.19742 9 3PZ 0.37918 10 4XX 0.00055 11 4YY 0.00282 12 4ZZ -0.01855 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00742 16 2 C 1S 1.99295 17 2S 0.68123 18 2PX 0.68962 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22734 23 3PY 0.29303 24 3PZ 0.23822 25 4XX -0.00486 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01052 30 4YZ 0.00588 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68962 34 2PY 0.72282 35 2PZ 0.68568 36 3S 0.59380 37 3PX 0.22736 38 3PY 0.29309 39 3PZ 0.23822 40 4XX -0.00486 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70482 48 2PX 0.68833 49 2PY 0.76738 50 2PZ 0.60150 51 3S 0.52876 52 3PX 0.24982 53 3PY 0.19746 54 3PZ 0.37914 55 4XX 0.00054 56 4YY 0.00283 57 4ZZ -0.01855 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00742 61 5 H 1S 0.53035 62 2S 0.33892 63 6 H 1S 0.53035 64 2S 0.33891 65 7 C 1S 1.99263 66 2S 0.69813 67 2PX 0.60438 68 2PY 0.70690 69 2PZ 0.71235 70 3S 0.48240 71 3PX 0.13467 72 3PY 0.23696 73 3PZ 0.25912 74 4XX 0.00561 75 4YY -0.00071 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01485 79 4YZ 0.00796 80 8 H 1S 0.53955 81 2S 0.31923 82 9 C 1S 1.99263 83 2S 0.69812 84 2PX 0.60439 85 2PY 0.70694 86 2PZ 0.71231 87 3S 0.48237 88 3PX 0.13466 89 3PY 0.23700 90 3PZ 0.25905 91 4XX 0.00562 92 4YY -0.00071 93 4ZZ 0.00762 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53954 98 2S 0.31922 99 11 H 1S 0.53499 100 2S 0.33523 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72680 106 2PY 0.68422 107 2PZ 0.68602 108 3S 0.59556 109 3PX 0.33936 110 3PY 0.27158 111 3PZ 0.27921 112 4XX 0.00594 113 4YY -0.00231 114 4ZZ -0.00198 115 4XY 0.00706 116 4XZ 0.00964 117 4YZ 0.00715 118 14 H 1S 0.53028 119 2S 0.31908 120 15 H 1S 0.53166 121 2S 0.32671 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72684 125 2PY 0.68425 126 2PZ 0.68604 127 3S 0.59553 128 3PX 0.33938 129 3PY 0.27158 130 3PZ 0.27920 131 4XX 0.00595 132 4YY -0.00231 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00963 136 4YZ 0.00715 137 17 H 1S 0.53031 138 2S 0.31897 139 18 H 1S 0.53166 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89297 143 2PX 0.89255 144 2PY 0.95960 145 2PZ 1.06553 146 3S 1.01997 147 3PX 0.48938 148 3PY 0.56355 149 3PZ 0.62265 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00985 153 4XY 0.00756 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89299 158 2PX 0.89249 159 2PY 0.95958 160 2PZ 1.06548 161 3S 1.02007 162 3PX 0.48943 163 3PY 0.56362 164 3PZ 0.62268 165 4XX 0.00514 166 4YY -0.00268 167 4ZZ -0.00985 168 4XY 0.00756 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70809 173 2PX 0.72370 174 2PY 0.54077 175 2PZ 0.72433 176 3S 0.44543 177 3PX 0.23855 178 3PY 0.10394 179 3PZ 0.23886 180 4XX 0.01353 181 4YY 0.00484 182 4ZZ 0.01366 183 4XY 0.01893 184 4XZ 0.00673 185 4YZ 0.02049 186 22 H 1S 0.54357 187 2S 0.33686 188 23 H 1S 0.54162 189 2S 0.31449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978302 0.345854 -0.051495 0.654505 0.366288 -0.047062 2 C 0.345854 5.070592 0.009562 -0.051445 -0.041995 0.005506 3 C -0.051495 0.009562 5.070767 0.345772 0.005509 -0.041994 4 C 0.654505 -0.051445 0.345772 4.978442 -0.047071 0.366288 5 H 0.366288 -0.041995 0.005509 -0.047071 0.592977 -0.006581 6 H -0.047062 0.005506 -0.041994 0.366288 -0.006581 0.592962 7 C -0.033686 0.347021 -0.048236 -0.017408 0.002220 0.000008 8 H 0.002424 -0.063391 0.003266 0.001585 0.000334 0.000010 9 C -0.017390 -0.048238 0.346999 -0.033679 0.000008 0.002219 10 H 0.001580 0.003266 -0.063359 0.002426 0.000010 0.000334 11 H 0.006780 -0.000012 0.370065 -0.035308 -0.000131 -0.005888 12 H -0.035314 0.370090 -0.000013 0.006779 -0.005885 -0.000131 13 C -0.033373 -0.039852 0.345645 -0.025726 -0.000176 0.003485 14 H 0.000880 0.001511 -0.033491 0.005135 0.000019 -0.000181 15 H 0.002126 0.001608 -0.030489 -0.004807 -0.000003 0.000494 16 C -0.025713 0.345645 -0.039850 -0.033384 0.003486 -0.000175 17 H 0.005137 -0.033555 0.001500 0.000879 -0.000181 0.000019 18 H -0.004801 -0.030475 0.001620 0.002122 0.000492 -0.000003 19 O 0.000846 -0.001096 -0.045135 0.002473 0.000003 -0.000051 20 O 0.002471 -0.045109 -0.001100 0.000846 -0.000051 0.000003 21 C -0.000127 0.001059 0.001059 -0.000127 0.000001 0.000001 22 H -0.000111 0.002689 0.002691 -0.000111 0.000000 0.000000 23 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033686 0.002424 -0.017390 0.001580 0.006780 -0.035314 2 C 0.347021 -0.063391 -0.048238 0.003266 -0.000012 0.370090 3 C -0.048236 0.003266 0.346999 -0.063359 0.370065 -0.000013 4 C -0.017408 0.001585 -0.033679 0.002426 -0.035308 0.006779 5 H 0.002220 0.000334 0.000008 0.000010 -0.000131 -0.005885 6 H 0.000008 0.000010 0.002219 0.000334 -0.005888 -0.000131 7 C 4.896154 0.375340 0.330858 -0.036443 0.005517 -0.036980 8 H 0.375340 0.614962 -0.036443 -0.006015 -0.000168 -0.004990 9 C 0.330858 -0.036443 4.895945 0.375374 -0.037001 0.005512 10 H -0.036443 -0.006015 0.375374 0.614912 -0.004987 -0.000168 11 H 0.005517 -0.000168 -0.037001 -0.004987 0.610157 0.000000 12 H -0.036980 -0.004990 0.005512 -0.000168 0.000000 0.610114 13 C -0.024555 0.000110 -0.025753 0.006110 -0.040569 0.005162 14 H 0.002519 -0.000040 -0.009856 0.000253 -0.001206 -0.000134 15 H 0.000199 0.000008 0.004504 -0.000159 -0.002389 -0.000145 16 C -0.025805 0.006119 -0.024556 0.000109 0.005163 -0.040573 17 H -0.009898 0.000256 0.002529 -0.000040 -0.000134 -0.001197 18 H 0.004510 -0.000159 0.000200 0.000008 -0.000145 -0.002398 19 O -0.032067 0.002698 0.227148 -0.042490 0.000844 -0.000074 20 O 0.227090 -0.042463 -0.032070 0.002699 -0.000074 0.000841 21 C -0.057812 0.005702 -0.057820 0.005706 -0.000361 -0.000360 22 H 0.001990 -0.000609 0.001991 -0.000609 0.000073 0.000073 23 H 0.002847 0.000244 0.002847 0.000244 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033373 0.000880 0.002126 -0.025713 0.005137 -0.004801 2 C -0.039852 0.001511 0.001608 0.345645 -0.033555 -0.030475 3 C 0.345645 -0.033491 -0.030489 -0.039850 0.001500 0.001620 4 C -0.025726 0.005135 -0.004807 -0.033384 0.000879 0.002122 5 H -0.000176 0.000019 -0.000003 0.003486 -0.000181 0.000492 6 H 0.003485 -0.000181 0.000494 -0.000175 0.000019 -0.000003 7 C -0.024555 0.002519 0.000199 -0.025805 -0.009898 0.004510 8 H 0.000110 -0.000040 0.000008 0.006119 0.000256 -0.000159 9 C -0.025753 -0.009856 0.004504 -0.024556 0.002529 0.000200 10 H 0.006110 0.000253 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040569 -0.001206 -0.002389 0.005163 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040573 -0.001197 -0.002398 13 C 5.086197 0.362093 0.368608 0.357698 -0.032813 -0.030344 14 H 0.362093 0.587398 -0.035727 -0.032824 -0.010003 0.004162 15 H 0.368608 -0.035727 0.591170 -0.030328 0.004165 -0.010649 16 C 0.357698 -0.032824 -0.030328 5.086358 0.362109 0.368584 17 H -0.032813 -0.010003 0.004165 0.362109 0.587319 -0.035713 18 H -0.030344 0.004162 -0.010649 0.368584 -0.035713 0.591218 19 O -0.001589 0.009409 0.000155 0.000879 -0.000388 -0.000019 20 O 0.000880 -0.000386 -0.000019 -0.001636 0.009468 0.000157 21 C 0.000597 -0.000481 0.000016 0.000591 -0.000484 0.000016 22 H -0.001144 0.000195 0.000023 -0.001135 0.000185 0.000023 23 H 0.000148 0.000119 -0.000002 0.000148 0.000120 -0.000002 19 20 21 22 23 1 C 0.000846 0.002471 -0.000127 -0.000111 0.000015 2 C -0.001096 -0.045109 0.001059 0.002689 -0.000425 3 C -0.045135 -0.001100 0.001059 0.002691 -0.000425 4 C 0.002473 0.000846 -0.000127 -0.000111 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032067 0.227090 -0.057812 0.001990 0.002847 8 H 0.002698 -0.042463 0.005702 -0.000609 0.000244 9 C 0.227148 -0.032070 -0.057820 0.001991 0.002847 10 H -0.042490 0.002699 0.005706 -0.000609 0.000244 11 H 0.000844 -0.000074 -0.000361 0.000073 -0.000002 12 H -0.000074 0.000841 -0.000360 0.000073 -0.000002 13 C -0.001589 0.000880 0.000597 -0.001144 0.000148 14 H 0.009409 -0.000386 -0.000481 0.000195 0.000119 15 H 0.000155 -0.000019 0.000016 0.000023 -0.000002 16 C 0.000879 -0.001636 0.000591 -0.001135 0.000148 17 H -0.000388 0.009468 -0.000484 0.000185 0.000120 18 H -0.000019 0.000157 0.000016 0.000023 -0.000002 19 O 8.257392 -0.048534 0.264191 -0.053462 -0.033556 20 O -0.048534 8.257487 0.264170 -0.053447 -0.033536 21 C 0.264191 0.264170 4.642248 0.352757 0.373265 22 H -0.053462 -0.053447 0.352757 0.701705 -0.073338 23 H -0.033556 -0.033536 0.373265 -0.073338 0.617388 Mulliken charges: 1 1 C -0.118137 2 C -0.148807 3 C -0.148867 4 C -0.118201 5 H 0.130730 6 H 0.130735 7 C 0.126615 8 H 0.141223 9 C 0.126671 10 H 0.141238 11 H 0.129777 12 H 0.129794 13 C -0.280839 14 H 0.150636 15 H 0.141640 16 C -0.280910 17 H 0.150723 18 H 0.141597 19 O -0.507577 20 O -0.507689 21 C 0.206194 22 H 0.119570 23 H 0.143886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012592 2 C -0.019014 3 C -0.019090 4 C 0.012534 7 C 0.267838 9 C 0.267909 13 C 0.011437 16 C 0.011409 19 O -0.507577 20 O -0.507689 21 C 0.469650 Electronic spatial extent (au): = 1323.8925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3959 Y= 0.0004 Z= 0.1107 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4627 YY= -66.6807 ZZ= -63.5001 XY= 0.0012 XZ= 2.2577 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4185 YY= -1.7996 ZZ= 1.3811 XY= 0.0012 XZ= 2.2577 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0444 YYY= -0.0004 ZZZ= -2.8514 XYY= -8.7948 XXY= 0.0005 XXZ= 1.6097 XZZ= 5.9657 YZZ= 0.0028 YYZ= -2.2185 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5752 YYYY= -446.1697 ZZZZ= -383.3016 XXXY= 0.0009 XXXZ= 18.3898 YYYX= 0.0067 YYYZ= -0.0040 ZZZX= -7.7452 ZZZY= 0.0038 XXYY= -234.1686 XXZZ= -209.5955 YYZZ= -135.8096 XXYZ= -0.0016 YYXZ= 4.1007 ZZXY= 0.0051 N-N= 6.768433350715D+02 E-N=-2.518879078420D+03 KE= 4.960155812756D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151835 29.025949 2 O -19.151824 29.025948 3 O -10.276261 15.888564 4 O -10.237964 15.886724 5 O -10.237780 15.895157 6 O -10.192155 15.895075 7 O -10.192126 15.885757 8 O -10.185311 15.874788 9 O -10.184469 15.888907 10 O -10.182594 15.882838 11 O -10.182408 15.889080 12 O -1.082121 2.272897 13 O -0.991836 2.735967 14 O -0.862655 1.369730 15 O -0.752322 1.585568 16 O -0.749554 1.504789 17 O -0.741192 1.508579 18 O -0.641595 1.710288 19 O -0.618458 1.580745 20 O -0.592191 1.505219 21 O -0.587813 1.481332 22 O -0.527916 1.019407 23 O -0.509616 1.090649 24 O -0.497713 1.537129 25 O -0.485232 1.473182 26 O -0.448408 1.148322 27 O -0.437908 1.530774 28 O -0.433260 1.390223 29 O -0.405295 1.380436 30 O -0.405029 1.341508 31 O -0.394986 1.177482 32 O -0.386071 1.201086 33 O -0.376011 1.489468 34 O -0.351894 1.595491 35 O -0.336020 2.229412 36 O -0.323668 1.654717 37 O -0.307127 1.458660 38 O -0.299904 1.564705 39 O -0.262179 2.082128 40 O -0.261303 1.599185 41 O -0.237747 1.749926 42 V 0.011991 1.420280 43 V 0.081312 0.928794 44 V 0.101548 1.056520 45 V 0.109070 0.990969 46 V 0.130853 1.876364 47 V 0.135928 1.152928 48 V 0.140701 1.548508 49 V 0.144971 1.064573 50 V 0.154711 1.195468 51 V 0.171894 1.351368 52 V 0.173296 1.565675 53 V 0.176104 1.276454 54 V 0.202002 1.728199 55 V 0.205298 1.205661 56 V 0.210614 1.598093 57 V 0.220355 1.667905 58 V 0.223725 1.689803 59 V 0.227598 1.186704 60 V 0.239882 1.565333 61 V 0.246803 1.894402 62 V 0.255175 1.660177 63 V 0.280546 1.671645 64 V 0.316984 2.497257 65 V 0.345295 1.894065 66 V 0.398501 2.188302 67 V 0.422296 2.113381 68 V 0.487711 1.682921 69 V 0.500265 1.875844 70 V 0.516312 1.797429 71 V 0.538507 1.936613 72 V 0.551995 2.648854 73 V 0.555051 2.022586 74 V 0.564246 2.299765 75 V 0.595792 2.321994 76 V 0.595914 2.429721 77 V 0.611223 2.341050 78 V 0.622480 2.206962 79 V 0.635264 2.521203 80 V 0.640681 2.283166 81 V 0.667125 2.359687 82 V 0.675176 2.460184 83 V 0.678682 2.701920 84 V 0.710891 2.371405 85 V 0.711474 2.258101 86 V 0.768252 2.209195 87 V 0.784726 2.152989 88 V 0.807864 2.692882 89 V 0.811002 2.247747 90 V 0.825105 2.396087 91 V 0.831581 2.609687 92 V 0.845332 2.782299 93 V 0.848321 2.794748 94 V 0.852597 2.491783 95 V 0.864631 2.688679 96 V 0.867548 2.607183 97 V 0.880231 2.586375 98 V 0.899073 2.533593 99 V 0.916067 2.689754 100 V 0.920791 2.403101 101 V 0.933956 2.519965 102 V 0.940953 2.863673 103 V 0.948598 2.797722 104 V 0.963690 2.539094 105 V 1.027004 2.599139 106 V 1.031906 2.801764 107 V 1.087902 2.312947 108 V 1.106439 2.873857 109 V 1.112315 3.113268 110 V 1.160255 2.385277 111 V 1.174664 2.558004 112 V 1.198125 2.562920 113 V 1.213555 2.288238 114 V 1.256112 2.482512 115 V 1.304537 2.609621 116 V 1.330242 2.550866 117 V 1.373324 2.937800 118 V 1.392114 2.867410 119 V 1.484910 2.626329 120 V 1.489013 2.678682 121 V 1.532342 2.725443 122 V 1.583472 2.743474 123 V 1.609055 2.758992 124 V 1.626231 2.898848 125 V 1.638738 2.834795 126 V 1.671266 2.897953 127 V 1.699205 2.985411 128 V 1.712276 3.008835 129 V 1.743408 2.989035 130 V 1.766091 3.037282 131 V 1.771443 3.108003 132 V 1.781075 3.047525 133 V 1.835586 3.349606 134 V 1.837192 3.057145 135 V 1.871226 3.324423 136 V 1.905849 3.274384 137 V 1.925487 3.386922 138 V 1.932695 3.289857 139 V 1.997018 3.529896 140 V 2.011119 3.872008 141 V 2.014893 3.693000 142 V 2.021862 3.390585 143 V 2.051363 3.636468 144 V 2.056869 3.503587 145 V 2.072693 3.515907 146 V 2.096667 3.527828 147 V 2.125105 3.542905 148 V 2.129709 3.630652 149 V 2.187497 3.452345 150 V 2.210568 3.741848 151 V 2.215879 3.873099 152 V 2.244187 3.802968 153 V 2.262941 3.676804 154 V 2.310482 3.759963 155 V 2.366511 3.767606 156 V 2.373248 3.814459 157 V 2.391412 3.785803 158 V 2.412102 3.733123 159 V 2.441068 4.009628 160 V 2.462923 3.894023 161 V 2.468494 3.930957 162 V 2.488309 3.944442 163 V 2.544666 3.988133 164 V 2.572669 4.036351 165 V 2.623625 4.312725 166 V 2.669879 4.162599 167 V 2.676395 4.200062 168 V 2.695323 4.183242 169 V 2.706801 4.236025 170 V 2.727030 4.238483 171 V 2.777144 4.474612 172 V 2.821204 4.339834 173 V 2.825558 4.373918 174 V 2.868962 4.648492 175 V 2.898712 4.626127 176 V 2.926972 4.663981 177 V 2.990595 4.591077 178 V 3.155505 5.126245 179 V 4.018309 10.852902 180 V 4.174513 10.154088 181 V 4.214204 10.610170 182 V 4.268095 10.215432 183 V 4.274173 10.388206 184 V 4.414637 10.638318 185 V 4.428027 10.558631 186 V 4.560233 10.555401 187 V 4.564616 10.636576 188 V 4.712739 11.132611 189 V 5.031456 12.107865 Total kinetic energy from orbitals= 4.960155812756D+02 1\1\GINC-CX1-102-17-3\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\02-Nov- 2017\0\\# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-3 .1788089135,0.2656641292,-0.12907051\C,-1.9878979013,-0.360561528,0.56 60643779\C,-1.9876994571,2.2307725365,0.5669075952\C,-3.1786593076,1.6 052435381,-0.1287049851\H,-3.9649539258,-0.3401042116,-0.5721945271\H, -3.964564879,2.2114507,-0.5716545752\C,-0.7274296934,0.1578408559,-0.1 748546759\H,-0.7080916208,-0.2499995499,-1.1901264942\C,-0.7272003787, 1.7129236842,-0.1745734397\H,-0.7078385089,2.1213017326,-1.1896444599\ H,-2.0105486919,3.3243365176,0.5435559149\H,-2.0110600477,-1.454113831 5,0.5421005294\C,-1.9580800027,1.7118935702,2.0315781058\H,-1.07122377 74,2.1117099103,2.5339406924\H,-2.8301928551,2.1025408874,2.5652750719 \C,-1.9573732581,0.1574257142,2.0309589796\H,-1.069696042,-0.242257958 6,2.5317599197\H,-2.8286020612,-0.2342840752,2.5653195189\O,0.50356599 24,2.0802183261,0.4493206641\O,0.5034632967,-0.2097370607,0.4489972005 \C,1.0813310013,0.9352364784,1.0411795534\H,0.9089960061,0.9351981601, 2.1301552607\H,2.1600275857,0.9352842745,0.8428437629\\Version=ES64L-G 09RevD.01\State=1-A\HF=-500.5848802\RMSD=6.401e-09\RMSF=3.902e-05\Dipo le=-0.5505696,0.0001521,0.0190012\Quadrupole=0.1629536,-1.3379349,1.17 49813,0.0009415,1.6399737,-0.0004515\PG=C01 [X(C9H12O2)]\\@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 3 hours 25 minutes 9.4 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 16:10:55 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=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,-3.1788089135,0.2656641292,-0.12907051 C,0,-1.9878979013,-0.360561528,0.5660643779 C,0,-1.9876994571,2.2307725365,0.5669075952 C,0,-3.1786593076,1.6052435381,-0.1287049851 H,0,-3.9649539258,-0.3401042116,-0.5721945271 H,0,-3.964564879,2.2114507,-0.5716545752 C,0,-0.7274296934,0.1578408559,-0.1748546759 H,0,-0.7080916208,-0.2499995499,-1.1901264942 C,0,-0.7272003787,1.7129236842,-0.1745734397 H,0,-0.7078385089,2.1213017326,-1.1896444599 H,0,-2.0105486919,3.3243365176,0.5435559149 H,0,-2.0110600477,-1.4541138315,0.5421005294 C,0,-1.9580800027,1.7118935702,2.0315781058 H,0,-1.0712237774,2.1117099103,2.5339406924 H,0,-2.8301928551,2.1025408874,2.5652750719 C,0,-1.9573732581,0.1574257142,2.0309589796 H,0,-1.069696042,-0.2422579586,2.5317599197 H,0,-2.8286020612,-0.2342840752,2.5653195189 O,0,0.5035659924,2.0802183261,0.4493206641 O,0,0.5034632967,-0.2097370607,0.4489972005 C,0,1.0813310013,0.9352364784,1.0411795534 H,0,0.9089960061,0.9351981601,2.1301552607 H,0,2.1600275857,0.9352842745,0.8428437629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5513 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5514 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0943 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5551 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0943 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5545 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3385 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3373 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4125 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4126 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1025 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6978 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8852 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3517 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7431 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.076 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9233 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8362 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7454 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3524 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7449 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0568 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9021 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8747 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7464 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4094 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8866 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6981 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4472 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5245 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.9338 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.8922 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.1059 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9033 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.4973 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4598 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.9305 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9018 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9177 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1004 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0223 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9766 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4814 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9385 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4068 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9444 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 115.0221 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 109.492 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 108.9921 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 108.982 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.4243 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 110.9357 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 106.9431 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 115.0819 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 109.0952 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 109.0922 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 108.3028 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 110.485 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.0559 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 110.4921 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.0596 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 109.4111 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4557 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 107.6314 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 107.5813 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9646 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.4991 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7602 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.8895 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3549 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3858 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0068 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1366 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1179 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0119 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1347 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8727 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.9979 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.2017 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2091 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6657 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6501 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3425 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.7827 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7513 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8656 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7552 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3518 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7624 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1417 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7029 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1828 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1964 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9881 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.861 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.4981 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.351 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7723 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3786 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8925 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1174 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0154 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2194 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.2094 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6577 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3197 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6703 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.8031 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.9388 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.6737 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.8335 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.8249 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.2124 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.2803 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1197 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2679 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7751 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.009 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5415 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6681 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5559 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0054 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.785 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.6601 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.7894 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0011 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.2383 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.5827 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.5306 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.2128 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.5305 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5982 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -82.1854 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 160.1326 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 38.7494 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.054 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 120.5923 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.3756 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -120.7198 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0735 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 118.9586 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2596 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -119.0941 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0621 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -42.3831 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 58.23 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 82.257 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -38.6821 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -160.0679 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 42.3552 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -58.3426 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 19.2578 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -101.8866 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 137.8224 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -19.2583 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 101.8817 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -137.8206 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 28.0551 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 91.8205 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -91.7799 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -28.0146 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.1331 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.1016 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178809 0.265664 -0.129071 2 6 0 -1.987898 -0.360562 0.566064 3 6 0 -1.987699 2.230773 0.566908 4 6 0 -3.178659 1.605244 -0.128705 5 1 0 -3.964954 -0.340104 -0.572195 6 1 0 -3.964565 2.211451 -0.571655 7 6 0 -0.727430 0.157841 -0.174855 8 1 0 -0.708092 -0.250000 -1.190126 9 6 0 -0.727200 1.712924 -0.174573 10 1 0 -0.707839 2.121302 -1.189644 11 1 0 -2.010549 3.324337 0.543556 12 1 0 -2.011060 -1.454114 0.542101 13 6 0 -1.958080 1.711894 2.031578 14 1 0 -1.071224 2.111710 2.533941 15 1 0 -2.830193 2.102541 2.565275 16 6 0 -1.957373 0.157426 2.030959 17 1 0 -1.069696 -0.242258 2.531760 18 1 0 -2.828602 -0.234284 2.565320 19 8 0 0.503566 2.080218 0.449321 20 8 0 0.503463 -0.209737 0.448997 21 6 0 1.081331 0.935236 1.041180 22 1 0 0.908996 0.935198 2.130155 23 1 0 2.160028 0.935284 0.842844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514477 0.000000 3 C 2.400995 2.591334 0.000000 4 C 1.339579 2.401043 1.514447 0.000000 5 H 1.086894 2.281404 3.437513 2.144603 0.000000 6 H 2.144616 3.437567 2.281380 1.086894 2.551555 7 C 2.454176 1.551284 2.536836 2.847039 3.299605 8 H 2.737918 2.175853 3.298302 3.266841 3.316189 9 C 2.847282 2.537172 1.551393 2.454251 3.854358 10 H 3.267094 3.298592 2.176121 2.738040 4.128991 11 H 3.342564 3.685036 1.094052 2.184422 4.300317 12 H 2.184432 1.094060 3.685044 3.342594 2.510054 13 C 2.872309 2.538442 1.554147 2.483548 3.875290 14 H 3.865414 3.290130 2.173321 3.433289 4.902361 15 H 3.279504 3.282252 2.172490 2.761569 4.134962 16 C 2.483817 1.554078 2.538333 2.872606 3.324804 17 H 3.433127 2.172798 3.289264 3.865108 4.245777 18 H 2.762667 2.172499 3.282875 3.280879 3.338636 19 O 4.145724 3.489760 2.498579 3.757459 5.183544 20 O 3.757565 2.498666 3.489396 4.145591 4.585475 21 C 4.468401 3.365263 3.364862 4.468227 5.449262 22 H 4.718318 3.537989 3.537386 4.718086 5.717034 23 H 5.467740 4.354436 4.354087 5.467571 6.414386 6 7 8 9 10 6 H 0.000000 7 C 3.854064 0.000000 8 H 4.128664 1.094296 0.000000 9 C 3.299505 1.555083 2.210154 0.000000 10 H 3.316068 2.210285 2.371301 1.094311 0.000000 11 H 2.510057 3.491304 4.180661 2.181592 2.479583 12 H 4.300348 2.181772 2.479562 3.491711 4.181019 13 C 3.324509 2.966130 3.973774 2.526296 3.479511 14 H 4.245715 3.357584 4.424727 2.759245 3.741287 15 H 3.337512 3.963809 4.913329 3.475795 4.313254 16 C 3.875749 2.525545 3.478806 2.966020 3.973718 17 H 4.902258 2.757352 3.739419 3.356230 4.423370 18 H 4.136742 3.475233 4.312793 3.964154 4.913876 19 O 4.585172 2.366533 3.096097 1.427913 2.038479 20 O 5.183354 1.428076 2.038679 2.366431 3.096149 21 C 5.448947 2.314022 3.096053 2.313793 3.095877 22 H 5.716659 2.931765 3.878651 2.931513 3.878410 23 H 6.414050 3.158724 3.709983 3.158472 3.709758 11 12 13 14 15 11 H 0.000000 12 H 4.778451 0.000000 13 C 2.194752 3.499279 0.000000 14 H 2.512852 4.191160 1.094868 0.000000 15 H 2.500390 4.173009 1.094540 1.759272 0.000000 16 C 3.499217 2.194685 1.554468 2.203969 2.197904 17 H 4.190317 2.512669 2.204113 2.353969 2.932329 18 H 4.173790 2.499955 2.197793 2.931391 2.336826 19 O 2.806685 4.338601 2.949390 2.612775 3.948634 20 O 4.338073 2.807128 3.500917 3.495103 4.575863 21 C 3.938927 3.939665 3.289697 2.871571 4.357234 22 H 4.092557 4.093587 2.972053 2.338481 3.941263 23 H 4.815688 4.816393 4.356033 3.832071 5.406622 16 17 18 19 20 16 C 0.000000 17 H 1.094769 0.000000 18 H 1.094540 1.759244 0.000000 19 O 3.500705 3.493652 4.575775 0.000000 20 O 2.948411 2.610323 3.947415 2.289955 0.000000 21 C 3.289130 2.869711 4.356416 1.412478 1.412648 22 H 2.971673 2.337287 3.940393 2.073801 2.074036 23 H 4.355419 3.830164 5.405667 2.051731 2.051925 21 22 23 21 C 0.000000 22 H 1.102528 0.000000 23 H 1.096779 1.795063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018385 -0.669450 -0.670117 2 6 0 -0.797675 -1.295700 -0.028776 3 6 0 -0.797350 1.295634 -0.028012 4 6 0 -2.018173 0.670130 -0.669795 5 1 0 -2.823533 -1.275201 -1.077719 6 1 0 -2.823033 1.276354 -1.077265 7 6 0 0.428509 -0.777361 -0.825194 8 1 0 0.402529 -1.185228 -1.840307 9 6 0 0.428804 0.777722 -0.824965 10 1 0 0.402885 1.186073 -1.839900 11 1 0 -0.821180 2.389198 -0.050351 12 1 0 -0.821920 -2.389252 -0.051654 13 6 0 -0.702448 0.776791 1.433893 14 1 0 0.205947 1.176589 1.896188 15 1 0 -1.549874 1.167483 2.005948 16 6 0 -0.701823 -0.777677 1.433285 17 1 0 0.207295 -1.177379 1.894004 18 1 0 -1.548364 -1.169342 2.005984 19 8 0 1.686186 1.144988 -0.256598 20 8 0 1.685990 -1.144967 -0.256855 21 6 0 2.289736 0.000001 0.308932 22 1 0 2.166145 -0.000004 1.404511 23 1 0 3.358512 0.000005 0.062680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111528 1.1808907 1.0821587 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.814194227598 -1.265076413756 -1.266337874532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.814194227598 -1.265076413756 -1.266337874532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.814194227598 -1.265076413756 -1.266337874532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.814194227598 -1.265076413756 -1.266337874532 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.507386930882 -2.448518246624 -0.054379471979 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 -1.507386930882 -2.448518246624 -0.054379471979 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 -1.507386930882 -2.448518246624 -0.054379471979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.507386930882 -2.448518246624 -0.054379471979 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506772691796 2.448393476312 -0.052935849418 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.506772691796 2.448393476312 -0.052935849418 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.506772691796 2.448393476312 -0.052935849418 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506772691796 2.448393476312 -0.052935849418 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.813793862493 1.266361807462 -1.265728416198 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 C4 Shell 14 SP 3 bf 47 - 50 -3.813793862493 1.266361807462 -1.265728416198 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 C4 Shell 15 SP 1 bf 51 - 54 -3.813793862493 1.266361807462 -1.265728416198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.813793862493 1.266361807462 -1.265728416198 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.335704301983 -2.409781000679 -2.036593469318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.335704301983 -2.409781000679 -2.036593469318 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.334758383663 2.411958990196 -2.035736411865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.334758383663 2.411958990196 -2.035736411865 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.809764634357 -1.468999880741 -1.559389881767 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.809764634357 -1.468999880741 -1.559389881767 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.809764634357 -1.468999880741 -1.559389881767 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.809764634357 -1.468999880741 -1.559389881767 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.760669256583 -2.239756383374 -3.477675395115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.760669256583 -2.239756383374 -3.477675395115 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.810322388484 1.469680773915 -1.558957203148 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.810322388484 1.469680773915 -1.558957203148 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.810322388484 1.469680773915 -1.558957203148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.810322388484 1.469680773915 -1.558957203148 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.761341945697 2.241353620820 -3.476907071179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.761341945697 2.241353620820 -3.476907071179 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.551805679704 4.514930327495 -0.095149774988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.551805679704 4.514930327495 -0.095149774988 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.553204490204 -4.515032198553 -0.097611701551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.553204490204 -4.515032198553 -0.097611701551 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.327434022150 1.467922355114 2.709665372455 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 38 SP 3 bf 104 - 107 -1.327434022150 1.467922355114 2.709665372455 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 39 SP 1 bf 108 - 111 -1.327434022150 1.467922355114 2.709665372455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.327434022150 1.467922355114 2.709665372455 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.389183011119 2.223430124935 3.583275843030 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.389183011119 2.223430124935 3.583275843030 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.928838117669 2.206222946881 3.790692337385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.928838117669 2.206222946881 3.790692337385 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.326253081352 -1.469596249438 2.708515879066 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.326253081352 -1.469596249438 2.708515879066 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.326253081352 -1.469596249438 2.708515879066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.326253081352 -1.469596249438 2.708515879066 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.391730228984 -2.224924675708 3.579149578366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.391730228984 -2.224924675708 3.579149578366 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.925983178806 -2.209736353634 3.790760758172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.925983178806 -2.209736353634 3.790760758172 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.186430249491 2.163714126767 -0.484900174125 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.186430249491 2.163714126767 -0.484900174125 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.186430249491 2.163714126767 -0.484900174125 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.186430249491 2.163714126767 -0.484900174125 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.186060179134 -2.163674415123 -0.485385947854 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.186060179134 -2.163674415123 -0.485385947854 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.186060179134 -2.163674415123 -0.485385947854 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.186060179134 -2.163674415123 -0.485385947854 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.326973928733 0.000001454008 0.583796838796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.326973928733 0.000001454008 0.583796838796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.326973928733 0.000001454008 0.583796838796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.326973928733 0.000001454008 0.583796838796 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.093420663300 -0.000007316519 2.654140542032 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 4.093420663300 -0.000007316519 2.654140542032 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.346668805527 0.000009767479 0.118447381214 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 6.346668805527 0.000009767479 0.118447381214 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 676.8433350715 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= 7.27D-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= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880152 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0092 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= 7.58D+01 3.96D+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= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-13 6.05D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15182 -10.27626 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19213 -10.18531 -10.18447 -10.18259 Alpha occ. eigenvalues -- -10.18241 -1.08212 -0.99184 -0.86266 -0.75232 Alpha occ. eigenvalues -- -0.74955 -0.74119 -0.64160 -0.61846 -0.59219 Alpha occ. eigenvalues -- -0.58781 -0.52792 -0.50962 -0.49771 -0.48523 Alpha occ. eigenvalues -- -0.44841 -0.43791 -0.43326 -0.40529 -0.40503 Alpha occ. eigenvalues -- -0.39499 -0.38607 -0.37601 -0.35189 -0.33602 Alpha occ. eigenvalues -- -0.32367 -0.30713 -0.29990 -0.26218 -0.26130 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01199 0.08131 0.10155 0.10907 0.13085 Alpha virt. eigenvalues -- 0.13593 0.14070 0.14497 0.15471 0.17189 Alpha virt. eigenvalues -- 0.17330 0.17610 0.20200 0.20530 0.21061 Alpha virt. eigenvalues -- 0.22035 0.22373 0.22760 0.23988 0.24680 Alpha virt. eigenvalues -- 0.25517 0.28055 0.31698 0.34529 0.39850 Alpha virt. eigenvalues -- 0.42230 0.48771 0.50027 0.51631 0.53851 Alpha virt. eigenvalues -- 0.55200 0.55505 0.56425 0.59579 0.59591 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63526 0.64068 0.66712 Alpha virt. eigenvalues -- 0.67518 0.67868 0.71089 0.71147 0.76825 Alpha virt. eigenvalues -- 0.78473 0.80786 0.81100 0.82511 0.83158 Alpha virt. eigenvalues -- 0.84533 0.84832 0.85260 0.86463 0.86755 Alpha virt. eigenvalues -- 0.88023 0.89907 0.91607 0.92079 0.93396 Alpha virt. eigenvalues -- 0.94095 0.94860 0.96369 1.02700 1.03191 Alpha virt. eigenvalues -- 1.08790 1.10644 1.11232 1.16025 1.17466 Alpha virt. eigenvalues -- 1.19812 1.21356 1.25611 1.30454 1.33024 Alpha virt. eigenvalues -- 1.37332 1.39211 1.48491 1.48901 1.53234 Alpha virt. eigenvalues -- 1.58347 1.60906 1.62623 1.63874 1.67127 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74341 1.76609 1.77144 Alpha virt. eigenvalues -- 1.78107 1.83559 1.83719 1.87123 1.90585 Alpha virt. eigenvalues -- 1.92549 1.93269 1.99702 2.01112 2.01489 Alpha virt. eigenvalues -- 2.02186 2.05136 2.05687 2.07269 2.09667 Alpha virt. eigenvalues -- 2.12511 2.12971 2.18750 2.21057 2.21588 Alpha virt. eigenvalues -- 2.24419 2.26294 2.31048 2.36651 2.37325 Alpha virt. eigenvalues -- 2.39141 2.41210 2.44107 2.46292 2.46849 Alpha virt. eigenvalues -- 2.48831 2.54467 2.57267 2.62363 2.66988 Alpha virt. eigenvalues -- 2.67640 2.69532 2.70680 2.72703 2.77714 Alpha virt. eigenvalues -- 2.82120 2.82556 2.86896 2.89871 2.92697 Alpha virt. eigenvalues -- 2.99059 3.15550 4.01831 4.17451 4.21420 Alpha virt. eigenvalues -- 4.26810 4.27417 4.41464 4.42803 4.56023 Alpha virt. eigenvalues -- 4.56462 4.71274 5.03146 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27626 -10.23796 -10.23778 1 1 C 1S -0.00001 0.00003 -0.00003 -0.00008 -0.00009 2 2S -0.00005 0.00013 -0.00009 -0.00021 -0.00023 3 2PX -0.00001 0.00003 -0.00002 -0.00006 -0.00009 4 2PY 0.00002 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00062 -0.00092 0.00015 0.00060 -0.00003 7 3PX 0.00037 -0.00053 0.00033 0.00023 0.00019 8 3PY 0.00028 -0.00010 0.00029 -0.00008 -0.00053 9 3PZ 0.00014 -0.00014 0.00014 0.00008 0.00010 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00001 0.00004 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00001 0.00007 -0.00003 -0.00010 -0.00012 13 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00006 15 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00129 0.00134 17 2S 0.00001 0.00004 0.00020 -0.00020 -0.00056 18 2PX 0.00000 0.00006 0.00000 -0.00009 0.00022 19 2PY -0.00001 0.00001 0.00004 -0.00006 -0.00005 20 2PZ 0.00000 0.00001 0.00003 0.00000 -0.00025 21 3S -0.00034 0.00036 -0.00126 0.00301 0.00693 22 3PX -0.00001 -0.00030 -0.00031 0.00173 0.00264 23 3PY -0.00015 0.00012 -0.00079 0.00058 0.00227 24 3PZ -0.00016 -0.00020 -0.00064 -0.00044 -0.00022 25 4XX -0.00002 0.00001 0.00002 -0.00022 -0.00015 26 4YY -0.00001 0.00003 0.00003 -0.00011 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3PY 0.00000 0.00000 0.27761 164 3PZ 0.00000 0.00000 0.00000 0.35365 165 4XX -0.00173 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01357 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01550 0.00286 0.03080 0.00341 -0.00009 173 2PX 0.00293 -0.00334 0.01541 0.00144 -0.00010 174 2PY 0.00815 0.00873 0.01974 0.01180 -0.00047 175 2PZ 0.00283 0.00126 0.01411 -0.00475 -0.00002 176 3S -0.06247 0.00081 0.02257 0.00198 0.00009 177 3PX -0.00477 -0.00078 0.00707 0.00227 -0.00041 178 3PY -0.00293 0.00439 -0.00002 0.00905 -0.00033 179 3PZ -0.00344 0.00311 0.00610 0.00951 -0.00015 180 4XX -0.00173 -0.00106 0.00064 0.00130 0.00004 181 4YY 0.00644 0.00193 -0.00101 0.00254 -0.00013 182 4ZZ -0.00154 0.00097 0.00000 -0.00138 -0.00003 183 4XY 0.00071 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00099 -0.00004 186 22 H 1S -0.00177 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00421 0.00395 -0.00297 -0.03303 -0.00028 188 23 H 1S -0.00193 -0.00462 -0.00032 0.00062 0.00012 189 2S -0.00379 -0.01771 -0.00270 0.00323 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00071 0.00011 0.00086 173 2PX 0.00193 0.00007 0.00005 0.00001 0.00058 174 2PY 0.00176 -0.00003 0.00022 0.00011 0.00084 175 2PZ 0.00166 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00012 178 3PY 0.00012 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00081 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00000 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 0.00000 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34152 173 2PX 0.00000 0.00000 0.42270 174 2PY 0.00000 0.00000 0.00000 0.29838 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42337 176 3S -0.02740 0.20765 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08941 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04071 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07762 180 4XX -0.00140 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00719 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00088 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03180 0.00214 0.00000 0.09701 187 2S -0.00088 0.01388 0.00201 0.00000 0.06190 188 23 H 1S -0.00189 0.03363 0.09489 0.00000 0.00669 189 2S -0.00129 0.01889 0.05552 0.00000 0.00523 176 177 178 179 180 176 3S 0.22658 177 3PX 0.00000 0.06349 178 3PY 0.00000 0.00000 0.02925 179 3PZ 0.00000 0.00000 0.00000 0.05829 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00171 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04257 0.00082 0.00000 0.04061 -0.00135 187 2S 0.02631 0.00098 0.00000 0.02664 -0.00570 188 23 H 1S 0.03844 0.04909 0.00000 0.00081 0.00860 189 2S 0.02308 0.04172 0.00000 0.00048 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00264 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00152 0.00953 0.00000 0.00018 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00098 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00019 0.00000 186 187 188 189 186 22 H 1S 0.22507 187 2S 0.12846 0.21972 188 23 H 1S -0.00073 -0.01326 0.22416 189 2S -0.01173 -0.04761 0.11529 0.16264 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68834 4 2PY 0.76737 5 2PZ 0.60149 6 3S 0.52872 7 3PX 0.24981 8 3PY 0.19742 9 3PZ 0.37918 10 4XX 0.00055 11 4YY 0.00282 12 4ZZ -0.01855 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00742 16 2 C 1S 1.99295 17 2S 0.68123 18 2PX 0.68962 19 2PY 0.72282 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22734 23 3PY 0.29303 24 3PZ 0.23822 25 4XX -0.00486 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01052 30 4YZ 0.00588 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68962 34 2PY 0.72282 35 2PZ 0.68568 36 3S 0.59380 37 3PX 0.22736 38 3PY 0.29309 39 3PZ 0.23822 40 4XX -0.00486 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70482 48 2PX 0.68833 49 2PY 0.76738 50 2PZ 0.60149 51 3S 0.52876 52 3PX 0.24982 53 3PY 0.19746 54 3PZ 0.37914 55 4XX 0.00054 56 4YY 0.00283 57 4ZZ -0.01855 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00742 61 5 H 1S 0.53035 62 2S 0.33892 63 6 H 1S 0.53035 64 2S 0.33891 65 7 C 1S 1.99263 66 2S 0.69813 67 2PX 0.60438 68 2PY 0.70690 69 2PZ 0.71235 70 3S 0.48240 71 3PX 0.13467 72 3PY 0.23696 73 3PZ 0.25912 74 4XX 0.00561 75 4YY -0.00071 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01485 79 4YZ 0.00796 80 8 H 1S 0.53955 81 2S 0.31923 82 9 C 1S 1.99263 83 2S 0.69812 84 2PX 0.60439 85 2PY 0.70694 86 2PZ 0.71231 87 3S 0.48237 88 3PX 0.13466 89 3PY 0.23700 90 3PZ 0.25905 91 4XX 0.00562 92 4YY -0.00071 93 4ZZ 0.00762 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53954 98 2S 0.31922 99 11 H 1S 0.53499 100 2S 0.33523 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72680 106 2PY 0.68422 107 2PZ 0.68602 108 3S 0.59556 109 3PX 0.33936 110 3PY 0.27158 111 3PZ 0.27921 112 4XX 0.00594 113 4YY -0.00231 114 4ZZ -0.00198 115 4XY 0.00706 116 4XZ 0.00964 117 4YZ 0.00715 118 14 H 1S 0.53028 119 2S 0.31908 120 15 H 1S 0.53166 121 2S 0.32671 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72684 125 2PY 0.68425 126 2PZ 0.68604 127 3S 0.59553 128 3PX 0.33938 129 3PY 0.27158 130 3PZ 0.27920 131 4XX 0.00595 132 4YY -0.00231 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00963 136 4YZ 0.00715 137 17 H 1S 0.53031 138 2S 0.31897 139 18 H 1S 0.53166 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89297 143 2PX 0.89255 144 2PY 0.95960 145 2PZ 1.06553 146 3S 1.01997 147 3PX 0.48938 148 3PY 0.56355 149 3PZ 0.62265 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00985 153 4XY 0.00756 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89299 158 2PX 0.89249 159 2PY 0.95958 160 2PZ 1.06548 161 3S 1.02007 162 3PX 0.48943 163 3PY 0.56362 164 3PZ 0.62268 165 4XX 0.00514 166 4YY -0.00268 167 4ZZ -0.00985 168 4XY 0.00756 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70809 173 2PX 0.72370 174 2PY 0.54077 175 2PZ 0.72433 176 3S 0.44543 177 3PX 0.23855 178 3PY 0.10394 179 3PZ 0.23886 180 4XX 0.01353 181 4YY 0.00484 182 4ZZ 0.01366 183 4XY 0.01893 184 4XZ 0.00673 185 4YZ 0.02049 186 22 H 1S 0.54357 187 2S 0.33686 188 23 H 1S 0.54162 189 2S 0.31449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978304 0.345853 -0.051495 0.654505 0.366288 -0.047062 2 C 0.345853 5.070593 0.009562 -0.051445 -0.041995 0.005506 3 C -0.051495 0.009562 5.070767 0.345772 0.005509 -0.041994 4 C 0.654505 -0.051445 0.345772 4.978440 -0.047071 0.366288 5 H 0.366288 -0.041995 0.005509 -0.047071 0.592977 -0.006581 6 H -0.047062 0.005506 -0.041994 0.366288 -0.006581 0.592962 7 C -0.033686 0.347021 -0.048236 -0.017408 0.002220 0.000008 8 H 0.002424 -0.063391 0.003266 0.001585 0.000334 0.000010 9 C -0.017390 -0.048238 0.346999 -0.033679 0.000008 0.002219 10 H 0.001580 0.003266 -0.063359 0.002426 0.000010 0.000334 11 H 0.006780 -0.000012 0.370065 -0.035308 -0.000131 -0.005888 12 H -0.035314 0.370090 -0.000013 0.006779 -0.005885 -0.000131 13 C -0.033373 -0.039852 0.345645 -0.025726 -0.000176 0.003485 14 H 0.000880 0.001511 -0.033491 0.005135 0.000019 -0.000181 15 H 0.002126 0.001608 -0.030489 -0.004807 -0.000003 0.000494 16 C -0.025713 0.345645 -0.039850 -0.033384 0.003486 -0.000175 17 H 0.005137 -0.033555 0.001500 0.000879 -0.000181 0.000019 18 H -0.004801 -0.030475 0.001620 0.002122 0.000492 -0.000003 19 O 0.000846 -0.001096 -0.045135 0.002473 0.000003 -0.000051 20 O 0.002471 -0.045109 -0.001100 0.000846 -0.000051 0.000003 21 C -0.000127 0.001059 0.001059 -0.000127 0.000001 0.000001 22 H -0.000111 0.002689 0.002691 -0.000111 0.000000 0.000000 23 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033686 0.002424 -0.017390 0.001580 0.006780 -0.035314 2 C 0.347021 -0.063391 -0.048238 0.003266 -0.000012 0.370090 3 C -0.048236 0.003266 0.346999 -0.063359 0.370065 -0.000013 4 C -0.017408 0.001585 -0.033679 0.002426 -0.035308 0.006779 5 H 0.002220 0.000334 0.000008 0.000010 -0.000131 -0.005885 6 H 0.000008 0.000010 0.002219 0.000334 -0.005888 -0.000131 7 C 4.896155 0.375340 0.330858 -0.036443 0.005517 -0.036980 8 H 0.375340 0.614962 -0.036443 -0.006015 -0.000168 -0.004990 9 C 0.330858 -0.036443 4.895944 0.375374 -0.037001 0.005512 10 H -0.036443 -0.006015 0.375374 0.614912 -0.004987 -0.000168 11 H 0.005517 -0.000168 -0.037001 -0.004987 0.610157 0.000000 12 H -0.036980 -0.004990 0.005512 -0.000168 0.000000 0.610114 13 C -0.024555 0.000110 -0.025753 0.006110 -0.040569 0.005162 14 H 0.002519 -0.000040 -0.009856 0.000253 -0.001206 -0.000134 15 H 0.000199 0.000008 0.004504 -0.000159 -0.002389 -0.000145 16 C -0.025805 0.006119 -0.024556 0.000109 0.005163 -0.040573 17 H -0.009898 0.000256 0.002529 -0.000040 -0.000134 -0.001197 18 H 0.004510 -0.000159 0.000200 0.000008 -0.000145 -0.002398 19 O -0.032067 0.002698 0.227148 -0.042490 0.000844 -0.000074 20 O 0.227091 -0.042463 -0.032070 0.002699 -0.000074 0.000841 21 C -0.057812 0.005702 -0.057820 0.005706 -0.000361 -0.000360 22 H 0.001990 -0.000609 0.001991 -0.000609 0.000073 0.000073 23 H 0.002847 0.000244 0.002847 0.000244 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033373 0.000880 0.002126 -0.025713 0.005137 -0.004801 2 C -0.039852 0.001511 0.001608 0.345645 -0.033555 -0.030475 3 C 0.345645 -0.033491 -0.030489 -0.039850 0.001500 0.001620 4 C -0.025726 0.005135 -0.004807 -0.033384 0.000879 0.002122 5 H -0.000176 0.000019 -0.000003 0.003486 -0.000181 0.000492 6 H 0.003485 -0.000181 0.000494 -0.000175 0.000019 -0.000003 7 C -0.024555 0.002519 0.000199 -0.025805 -0.009898 0.004510 8 H 0.000110 -0.000040 0.000008 0.006119 0.000256 -0.000159 9 C -0.025753 -0.009856 0.004504 -0.024556 0.002529 0.000200 10 H 0.006110 0.000253 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040569 -0.001206 -0.002389 0.005163 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040573 -0.001197 -0.002398 13 C 5.086197 0.362093 0.368608 0.357698 -0.032813 -0.030344 14 H 0.362093 0.587398 -0.035727 -0.032824 -0.010003 0.004162 15 H 0.368608 -0.035727 0.591170 -0.030328 0.004165 -0.010649 16 C 0.357698 -0.032824 -0.030328 5.086358 0.362109 0.368584 17 H -0.032813 -0.010003 0.004165 0.362109 0.587319 -0.035713 18 H -0.030344 0.004162 -0.010649 0.368584 -0.035713 0.591218 19 O -0.001589 0.009409 0.000155 0.000879 -0.000388 -0.000019 20 O 0.000880 -0.000386 -0.000019 -0.001636 0.009468 0.000157 21 C 0.000597 -0.000481 0.000016 0.000591 -0.000484 0.000016 22 H -0.001144 0.000195 0.000023 -0.001135 0.000185 0.000023 23 H 0.000148 0.000119 -0.000002 0.000148 0.000120 -0.000002 19 20 21 22 23 1 C 0.000846 0.002471 -0.000127 -0.000111 0.000015 2 C -0.001096 -0.045109 0.001059 0.002689 -0.000425 3 C -0.045135 -0.001100 0.001059 0.002691 -0.000425 4 C 0.002473 0.000846 -0.000127 -0.000111 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032067 0.227091 -0.057812 0.001990 0.002847 8 H 0.002698 -0.042463 0.005702 -0.000609 0.000244 9 C 0.227148 -0.032070 -0.057820 0.001991 0.002847 10 H -0.042490 0.002699 0.005706 -0.000609 0.000244 11 H 0.000844 -0.000074 -0.000361 0.000073 -0.000002 12 H -0.000074 0.000841 -0.000360 0.000073 -0.000002 13 C -0.001589 0.000880 0.000597 -0.001144 0.000148 14 H 0.009409 -0.000386 -0.000481 0.000195 0.000119 15 H 0.000155 -0.000019 0.000016 0.000023 -0.000002 16 C 0.000879 -0.001636 0.000591 -0.001135 0.000148 17 H -0.000388 0.009468 -0.000484 0.000185 0.000120 18 H -0.000019 0.000157 0.000016 0.000023 -0.000002 19 O 8.257391 -0.048534 0.264191 -0.053462 -0.033556 20 O -0.048534 8.257487 0.264170 -0.053447 -0.033536 21 C 0.264191 0.264170 4.642248 0.352757 0.373265 22 H -0.053462 -0.053447 0.352757 0.701705 -0.073338 23 H -0.033556 -0.033536 0.373265 -0.073338 0.617388 Mulliken charges: 1 1 C -0.118139 2 C -0.148808 3 C -0.148867 4 C -0.118199 5 H 0.130730 6 H 0.130735 7 C 0.126615 8 H 0.141223 9 C 0.126671 10 H 0.141238 11 H 0.129777 12 H 0.129794 13 C -0.280839 14 H 0.150636 15 H 0.141640 16 C -0.280910 17 H 0.150722 18 H 0.141597 19 O -0.507577 20 O -0.507689 21 C 0.206194 22 H 0.119570 23 H 0.143886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012591 2 C -0.019014 3 C -0.019090 4 C 0.012536 7 C 0.267838 9 C 0.267909 13 C 0.011437 16 C 0.011409 19 O -0.507577 20 O -0.507689 21 C 0.469649 APT charges: 1 1 C -0.029075 2 C 0.045510 3 C 0.045524 4 C -0.029072 5 H 0.006842 6 H 0.006853 7 C 0.439802 8 H -0.066503 9 C 0.439955 10 H -0.066473 11 H -0.046283 12 H -0.046243 13 C 0.072465 14 H -0.023124 15 H -0.039017 16 C 0.072371 17 H -0.023010 18 H -0.039063 19 O -0.690525 20 O -0.690493 21 C 0.840505 22 H -0.105476 23 H -0.075468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022233 2 C -0.000733 3 C -0.000760 4 C -0.022218 7 C 0.373299 9 C 0.373482 13 C 0.010323 16 C 0.010298 19 O -0.690525 20 O -0.690493 21 C 0.659561 Electronic spatial extent (au): = 1323.8925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3959 Y= 0.0004 Z= 0.1107 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4627 YY= -66.6807 ZZ= -63.5001 XY= 0.0012 XZ= 2.2577 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4185 YY= -1.7996 ZZ= 1.3811 XY= 0.0012 XZ= 2.2577 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0444 YYY= -0.0004 ZZZ= -2.8514 XYY= -8.7948 XXY= 0.0006 XXZ= 1.6097 XZZ= 5.9657 YZZ= 0.0028 YYZ= -2.2185 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5751 YYYY= -446.1697 ZZZZ= -383.3016 XXXY= 0.0008 XXXZ= 18.3898 YYYX= 0.0067 YYYZ= -0.0040 ZZZX= -7.7452 ZZZY= 0.0038 XXYY= -234.1686 XXZZ= -209.5955 YYZZ= -135.8096 XXYZ= -0.0016 YYXZ= 4.1007 ZZXY= 0.0051 N-N= 6.768433350715D+02 E-N=-2.518879077853D+03 KE= 4.960155803741D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151834 29.025949 2 O -19.151824 29.025947 3 O -10.276261 15.888564 4 O -10.237964 15.886724 5 O -10.237780 15.895157 6 O -10.192155 15.895071 7 O -10.192126 15.885761 8 O -10.185311 15.874788 9 O -10.184469 15.888907 10 O -10.182594 15.882838 11 O -10.182408 15.889079 12 O -1.082121 2.272897 13 O -0.991836 2.735967 14 O -0.862655 1.369730 15 O -0.752322 1.585568 16 O -0.749554 1.504789 17 O -0.741192 1.508579 18 O -0.641595 1.710288 19 O -0.618458 1.580745 20 O -0.592191 1.505219 21 O -0.587813 1.481332 22 O -0.527916 1.019407 23 O -0.509616 1.090649 24 O -0.497713 1.537129 25 O -0.485232 1.473182 26 O -0.448408 1.148322 27 O -0.437908 1.530774 28 O -0.433260 1.390223 29 O -0.405295 1.380436 30 O -0.405029 1.341507 31 O -0.394986 1.177482 32 O -0.386071 1.201086 33 O -0.376011 1.489468 34 O -0.351894 1.595491 35 O -0.336020 2.229411 36 O -0.323668 1.654718 37 O -0.307127 1.458660 38 O -0.299904 1.564705 39 O -0.262179 2.082128 40 O -0.261303 1.599184 41 O -0.237747 1.749927 42 V 0.011991 1.420280 43 V 0.081312 0.928794 44 V 0.101548 1.056520 45 V 0.109070 0.990969 46 V 0.130853 1.876364 47 V 0.135928 1.152928 48 V 0.140701 1.548508 49 V 0.144971 1.064573 50 V 0.154711 1.195468 51 V 0.171894 1.351368 52 V 0.173296 1.565675 53 V 0.176104 1.276454 54 V 0.202002 1.728198 55 V 0.205298 1.205661 56 V 0.210614 1.598094 57 V 0.220355 1.667903 58 V 0.223725 1.689804 59 V 0.227598 1.186704 60 V 0.239882 1.565333 61 V 0.246803 1.894403 62 V 0.255175 1.660177 63 V 0.280546 1.671645 64 V 0.316984 2.497257 65 V 0.345295 1.894065 66 V 0.398501 2.188302 67 V 0.422296 2.113381 68 V 0.487711 1.682921 69 V 0.500265 1.875844 70 V 0.516312 1.797429 71 V 0.538507 1.936613 72 V 0.551995 2.648854 73 V 0.555050 2.022586 74 V 0.564246 2.299765 75 V 0.595792 2.321993 76 V 0.595914 2.429723 77 V 0.611223 2.341050 78 V 0.622480 2.206962 79 V 0.635264 2.521203 80 V 0.640681 2.283166 81 V 0.667125 2.359686 82 V 0.675176 2.460184 83 V 0.678682 2.701920 84 V 0.710891 2.371405 85 V 0.711474 2.258101 86 V 0.768252 2.209194 87 V 0.784726 2.152989 88 V 0.807864 2.692882 89 V 0.811002 2.247747 90 V 0.825105 2.396088 91 V 0.831581 2.609687 92 V 0.845332 2.782300 93 V 0.848321 2.794748 94 V 0.852597 2.491783 95 V 0.864631 2.688679 96 V 0.867548 2.607183 97 V 0.880231 2.586375 98 V 0.899073 2.533593 99 V 0.916067 2.689754 100 V 0.920791 2.403101 101 V 0.933956 2.519965 102 V 0.940953 2.863673 103 V 0.948598 2.797722 104 V 0.963690 2.539094 105 V 1.027004 2.599139 106 V 1.031906 2.801764 107 V 1.087902 2.312947 108 V 1.106439 2.873857 109 V 1.112315 3.113269 110 V 1.160255 2.385277 111 V 1.174664 2.558004 112 V 1.198125 2.562920 113 V 1.213555 2.288238 114 V 1.256112 2.482512 115 V 1.304537 2.609621 116 V 1.330242 2.550866 117 V 1.373324 2.937800 118 V 1.392114 2.867410 119 V 1.484910 2.626329 120 V 1.489013 2.678682 121 V 1.532342 2.725443 122 V 1.583472 2.743474 123 V 1.609055 2.758992 124 V 1.626231 2.898848 125 V 1.638738 2.834795 126 V 1.671266 2.897953 127 V 1.699204 2.985411 128 V 1.712276 3.008835 129 V 1.743408 2.989035 130 V 1.766091 3.037282 131 V 1.771443 3.108003 132 V 1.781075 3.047525 133 V 1.835586 3.349606 134 V 1.837192 3.057145 135 V 1.871226 3.324423 136 V 1.905849 3.274384 137 V 1.925487 3.386922 138 V 1.932695 3.289857 139 V 1.997018 3.529896 140 V 2.011119 3.872009 141 V 2.014893 3.693000 142 V 2.021862 3.390585 143 V 2.051363 3.636468 144 V 2.056869 3.503587 145 V 2.072693 3.515907 146 V 2.096667 3.527828 147 V 2.125105 3.542905 148 V 2.129709 3.630652 149 V 2.187497 3.452345 150 V 2.210568 3.741848 151 V 2.215879 3.873099 152 V 2.244187 3.802968 153 V 2.262941 3.676804 154 V 2.310482 3.759963 155 V 2.366511 3.767606 156 V 2.373248 3.814459 157 V 2.391412 3.785803 158 V 2.412102 3.733123 159 V 2.441068 4.009628 160 V 2.462923 3.894023 161 V 2.468494 3.930956 162 V 2.488309 3.944442 163 V 2.544666 3.988133 164 V 2.572669 4.036351 165 V 2.623625 4.312725 166 V 2.669879 4.162599 167 V 2.676395 4.200062 168 V 2.695323 4.183242 169 V 2.706801 4.236025 170 V 2.727030 4.238483 171 V 2.777144 4.474612 172 V 2.821204 4.339834 173 V 2.825558 4.373918 174 V 2.868962 4.648492 175 V 2.898712 4.626127 176 V 2.926973 4.663981 177 V 2.990595 4.591077 178 V 3.155505 5.126245 179 V 4.018309 10.852902 180 V 4.174513 10.154088 181 V 4.214204 10.610170 182 V 4.268096 10.215432 183 V 4.274173 10.388206 184 V 4.414637 10.638318 185 V 4.428027 10.558631 186 V 4.560233 10.555401 187 V 4.564616 10.636576 188 V 4.712739 11.132611 189 V 5.031456 12.107865 Total kinetic energy from orbitals= 4.960155803741D+02 Exact polarizability: 96.213 0.002 87.406 6.488 0.002 78.987 Approx polarizability: 131.477 0.005 142.591 10.738 0.008 114.205 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 --- -9.1170 0.0002 0.0006 0.0008 3.3118 6.0971 Low frequencies --- 109.5900 160.8232 236.4205 Diagonal vibrational polarizability: 12.0450680 3.4792135 9.7236075 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 -- 109.5879 160.8203 236.4199 Red. masses -- 5.2709 2.3076 4.1900 Frc consts -- 0.0373 0.0352 0.1380 IR Inten -- 0.0541 7.8323 4.4623 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.08 -0.07 0.01 0.00 0.04 -0.09 0.00 0.06 5 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 -0.04 -0.14 -0.12 0.00 0.00 0.06 -0.17 0.00 0.21 7 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 8 1 -0.20 0.09 -0.06 -0.02 -0.01 -0.03 0.14 -0.01 -0.07 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 10 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 11 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 12 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.29 0.01 -0.28 15 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.31 0.00 0.02 16 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 17 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 18 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.01 19 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 20 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.01 -0.42 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 23 1 0.00 -0.06 -0.01 -0.10 0.00 0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.0622 349.9069 366.9057 Red. masses -- 1.8128 2.4556 4.5023 Frc consts -- 0.0668 0.1771 0.3571 IR Inten -- 0.0743 1.3570 0.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 -0.01 -0.03 0.02 -0.09 0.00 0.13 0.03 0.17 -0.01 5 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.09 0.24 0.02 6 1 -0.02 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 7 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 8 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 9 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 10 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 11 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 12 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 13 6 0.16 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 14 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 15 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 16 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 17 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 18 1 -0.40 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 19 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 20 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 21 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.3019 489.1116 584.3936 Red. masses -- 4.5438 4.1540 4.1215 Frc consts -- 0.4226 0.5855 0.8293 IR Inten -- 0.4118 1.9304 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 5 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 6 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 7 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 8 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 9 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 10 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 11 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 12 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 13 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 14 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 15 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 16 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 17 1 -0.02 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 18 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 19 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 20 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 21 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.0834 638.7812 717.0428 Red. masses -- 3.7242 5.9234 1.5324 Frc consts -- 0.8464 1.4240 0.4642 IR Inten -- 0.3778 4.0536 37.2620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 2 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 3 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 4 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 5 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 6 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 7 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 8 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 9 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 10 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 11 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 12 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 13 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 14 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 15 1 0.07 0.09 0.24 -0.06 0.07 0.04 -0.06 -0.05 -0.09 16 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 17 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 18 1 -0.07 0.09 -0.24 -0.07 -0.07 0.03 -0.06 0.05 -0.09 19 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 20 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 22 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.6519 793.4753 797.1455 Red. masses -- 9.8761 5.1421 3.9038 Frc consts -- 3.2179 1.9075 1.4615 IR Inten -- 0.2141 5.0990 0.0232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 2 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 0.08 0.20 0.02 3 6 -0.04 0.04 0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 5 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.11 6 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 0.17 0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 8 1 0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 -0.15 -0.03 -0.11 0.18 10 1 0.03 0.05 -0.05 0.01 0.16 -0.18 -0.17 -0.25 0.13 11 1 -0.16 0.04 0.07 -0.22 0.11 0.06 0.19 -0.20 0.04 12 1 -0.16 -0.04 0.07 0.21 0.11 -0.06 0.20 0.20 0.04 13 6 0.00 0.01 0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 14 1 0.01 0.02 0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.05 15 1 0.02 0.00 0.07 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 16 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.15 17 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.05 18 1 0.02 0.00 0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 19 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 20 8 0.05 -0.48 0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 21 6 -0.18 0.00 -0.16 0.00 -0.05 0.00 -0.05 0.00 -0.04 22 1 -0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 23 1 -0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.6889 835.1642 870.1632 Red. masses -- 1.5251 2.6289 2.1885 Frc consts -- 0.6230 1.0804 0.9763 IR Inten -- 7.4397 4.5472 7.1315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 2 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 3 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 4 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 5 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 6 1 -0.07 0.02 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 7 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.05 8 1 0.01 0.08 0.00 -0.15 -0.23 0.17 0.01 0.28 -0.02 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.05 10 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 11 1 0.00 0.05 -0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 12 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 13 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 14 1 -0.19 0.34 0.34 0.01 -0.15 0.33 0.11 -0.03 -0.04 15 1 -0.23 -0.28 -0.23 -0.01 -0.16 0.23 0.10 0.31 0.15 16 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 17 1 -0.19 -0.34 0.34 -0.02 -0.16 -0.32 0.11 0.03 -0.04 18 1 -0.23 0.28 -0.22 0.01 -0.16 -0.24 0.10 -0.31 0.15 19 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 20 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.2492 962.7825 964.1512 Red. masses -- 2.2722 2.4478 1.3991 Frc consts -- 1.2139 1.3369 0.7663 IR Inten -- 15.4820 0.2353 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.08 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 0.08 -0.05 -0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 3 6 -0.08 -0.04 0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 0.07 0.02 0.08 0.14 -0.04 0.06 -0.09 0.00 0.07 5 1 -0.35 0.21 0.19 0.14 0.05 0.09 -0.20 -0.08 0.62 6 1 0.35 0.21 -0.19 0.13 -0.05 0.11 0.20 -0.08 -0.62 7 6 0.01 0.00 0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 8 1 0.07 -0.18 0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 9 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.01 10 1 -0.07 -0.18 -0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 11 1 -0.24 -0.05 0.02 -0.41 -0.12 -0.24 0.10 -0.01 0.04 12 1 0.24 -0.05 -0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 13 6 -0.05 0.01 0.02 0.01 0.08 0.01 0.04 0.01 -0.02 14 1 0.03 0.06 -0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 15 1 0.04 0.00 0.17 -0.08 -0.07 -0.03 -0.05 0.02 -0.15 16 6 0.05 0.01 -0.02 0.02 -0.08 0.01 -0.04 0.00 0.02 17 1 -0.03 0.06 0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 18 1 -0.04 0.00 -0.17 -0.09 0.07 -0.04 0.04 0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 -0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 23 1 0.00 -0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.3555 999.4995 1025.0792 Red. masses -- 2.7171 4.9004 4.5516 Frc consts -- 1.5606 2.8843 2.8179 IR Inten -- 37.1461 16.3755 10.7874 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 2 6 -0.05 -0.08 -0.04 -0.03 0.02 -0.01 -0.04 0.25 0.01 3 6 0.05 -0.08 0.04 -0.03 -0.01 -0.02 0.04 0.25 -0.01 4 6 -0.06 0.02 -0.11 -0.01 -0.01 0.02 0.09 -0.09 0.05 5 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 6 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 7 6 0.09 0.05 0.05 0.25 -0.10 0.12 0.14 -0.09 -0.11 8 1 0.27 0.01 0.06 0.33 -0.06 0.10 0.30 -0.21 -0.07 9 6 -0.09 0.05 -0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 10 1 -0.27 0.01 -0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 11 1 0.20 -0.08 0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 12 1 -0.21 -0.08 -0.12 -0.29 0.02 0.03 -0.10 0.25 0.13 13 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 14 1 -0.04 0.06 0.21 -0.01 0.06 -0.01 -0.02 -0.13 -0.04 15 1 -0.08 0.07 -0.23 0.00 -0.06 0.04 0.01 -0.10 -0.08 16 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 17 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 18 1 0.08 0.07 0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 19 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 20 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.7006 1052.1233 1066.5015 Red. masses -- 2.4707 2.1491 3.1826 Frc consts -- 1.5435 1.4017 2.1328 IR Inten -- 8.1907 1.1047 11.4461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 0.08 0.05 0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.17 -0.10 0.00 0.02 4 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 5 1 0.06 -0.20 0.06 0.10 -0.18 0.05 -0.09 0.17 -0.11 6 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 0.09 0.17 0.11 7 6 -0.05 -0.10 0.01 -0.06 -0.05 0.07 0.16 -0.04 0.07 8 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 9 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.04 -0.07 10 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 11 1 0.05 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 12 1 0.05 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 13 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 14 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 15 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 16 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 17 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 18 1 0.01 -0.36 -0.15 -0.01 0.12 0.09 0.12 -0.06 0.33 19 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.04 0.07 20 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.04 -0.07 21 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.11 0.00 23 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.07 0.00 28 29 30 A A A Frequencies -- 1092.2132 1117.4405 1137.7870 Red. masses -- 2.8591 2.7875 2.1957 Frc consts -- 2.0095 2.0508 1.6747 IR Inten -- 23.9258 12.4029 131.4279 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 2 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 -0.02 0.01 -0.01 3 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 5 1 -0.18 0.17 0.06 0.03 -0.08 0.01 -0.13 0.27 -0.07 6 1 -0.18 -0.17 0.06 -0.03 -0.08 -0.01 -0.13 -0.27 -0.07 7 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 8 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 9 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 10 1 0.00 -0.17 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 11 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 12 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 13 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 14 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 15 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.14 0.07 16 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 17 1 -0.04 -0.34 -0.22 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 18 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.14 0.06 19 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.04 0.09 20 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 21 6 0.02 0.00 -0.01 0.00 0.09 0.00 -0.07 0.00 -0.19 22 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.41 0.00 -0.22 23 1 0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1154.9380 1169.2821 1191.0277 Red. masses -- 1.2901 1.0810 2.0018 Frc consts -- 1.0139 0.8708 1.6731 IR Inten -- 25.8426 8.2596 110.8579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 3 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 4 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 0.05 -0.10 0.04 6 1 0.22 0.43 0.14 -0.16 -0.30 -0.09 0.05 0.10 0.04 7 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.03 8 1 0.04 0.23 -0.11 0.06 0.23 -0.10 0.07 0.18 -0.08 9 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.03 10 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 0.07 -0.18 -0.08 11 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 0.01 0.09 12 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 -0.01 0.09 13 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 0.04 -0.03 15 1 0.00 0.06 -0.04 -0.01 0.34 -0.25 -0.01 0.04 -0.04 16 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 17 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 -0.04 -0.03 18 1 0.00 -0.06 -0.04 -0.01 -0.34 -0.25 -0.01 -0.04 -0.04 19 8 0.02 -0.01 0.04 0.01 -0.01 0.01 0.11 0.00 0.02 20 8 0.02 0.01 0.04 0.01 0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 0.01 0.00 -0.03 -0.21 0.00 0.04 22 1 -0.28 0.00 -0.12 -0.09 0.00 -0.04 0.49 0.00 0.13 23 1 0.11 0.00 0.26 0.04 0.00 0.09 -0.36 0.00 -0.62 34 35 36 A A A Frequencies -- 1208.2407 1219.1735 1268.6061 Red. masses -- 1.2844 1.0614 1.1827 Frc consts -- 1.1047 0.9295 1.1215 IR Inten -- 3.2649 0.0100 0.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 3 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 5 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 0.13 0.21 0.02 0.00 -0.01 0.00 0.02 -0.02 0.01 7 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 8 1 0.06 0.05 -0.02 -0.01 -0.07 0.03 -0.05 0.15 -0.03 9 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 1 0.06 -0.05 -0.02 0.01 -0.07 -0.03 0.05 0.15 0.03 11 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 12 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 13 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 14 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 15 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 16 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 17 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 18 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 19 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.0850 1303.3071 1326.0762 Red. masses -- 1.4867 1.6383 1.2619 Frc consts -- 1.4556 1.6396 1.3074 IR Inten -- 3.0277 0.6038 0.2752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 3 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 4 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 6 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 7 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 8 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.10 9 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 10 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.10 11 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 12 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 13 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 14 1 0.00 0.10 -0.15 -0.02 -0.28 0.17 -0.01 0.22 -0.15 15 1 0.03 -0.30 0.31 0.03 -0.09 0.05 0.00 -0.21 0.11 16 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 17 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.22 0.15 18 1 0.03 0.30 0.31 -0.03 -0.09 -0.05 0.00 -0.21 -0.11 19 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 20 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.0429 1348.1525 1372.6378 Red. masses -- 1.3027 1.3189 1.6608 Frc consts -- 1.3742 1.4124 1.8436 IR Inten -- 0.7067 0.0023 0.3769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 2 6 -0.05 0.01 0.01 0.04 0.01 -0.05 0.09 -0.05 0.01 3 6 0.05 0.01 -0.01 -0.04 0.01 0.05 0.09 0.05 0.01 4 6 0.02 0.04 0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 5 1 0.13 -0.22 0.07 0.07 -0.15 0.04 -0.03 0.03 -0.03 6 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 -0.03 -0.03 -0.03 7 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 0.12 0.00 8 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 0.06 -0.34 0.20 9 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 -0.12 0.00 10 1 0.13 0.43 0.17 0.07 -0.14 -0.06 0.06 0.34 0.20 11 1 -0.34 0.00 0.04 0.13 0.00 -0.35 -0.48 0.04 0.00 12 1 0.34 0.00 -0.04 -0.13 0.00 0.35 -0.48 -0.04 0.00 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 14 1 0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 0.19 -0.19 15 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 0.08 -0.06 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 17 1 -0.01 0.15 0.12 0.00 0.18 0.17 -0.01 -0.19 -0.19 18 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 -0.08 -0.06 19 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 20 8 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.04 0.00 -0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6461 1394.5132 1397.2448 Red. masses -- 1.2491 1.4833 1.3176 Frc consts -- 1.4008 1.6995 1.5156 IR Inten -- 8.2720 0.2802 1.3929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 2 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 3 6 0.02 -0.03 -0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 5 1 0.00 0.02 0.00 -0.10 0.25 -0.05 0.02 -0.02 0.00 6 1 0.00 -0.03 0.00 0.10 0.25 0.05 0.02 0.02 0.00 7 6 -0.06 0.02 0.01 0.06 0.02 -0.02 0.03 0.05 0.00 8 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.08 9 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 0.03 -0.04 0.00 10 1 0.57 0.06 0.04 0.52 -0.13 -0.05 -0.42 0.14 0.08 11 1 -0.02 -0.03 0.22 -0.12 0.00 -0.19 -0.08 0.01 0.43 12 1 -0.02 0.03 0.21 0.12 0.00 0.19 -0.08 -0.01 0.43 13 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 14 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 15 1 0.02 -0.20 0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 16 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 17 1 0.01 0.13 0.10 0.01 0.10 0.10 -0.01 0.14 0.19 18 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 19 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 20 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.18 0.00 -0.01 0.00 0.00 23 1 0.02 0.00 0.03 0.00 -0.21 0.00 -0.02 0.00 -0.03 46 47 48 A A A Frequencies -- 1410.5809 1457.6172 1523.1698 Red. masses -- 1.5007 1.2768 1.0745 Frc consts -- 1.7593 1.5983 1.4687 IR Inten -- 0.5814 9.2131 1.1299 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 3 6 0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.08 -0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.43 -0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.43 0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 8 1 0.34 0.20 -0.07 0.18 -0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 -0.03 0.05 0.02 0.01 0.00 0.00 0.00 10 1 -0.34 0.20 0.07 -0.18 -0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 12 1 0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 14 1 -0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 0.27 0.32 15 1 -0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 0.24 0.28 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 17 1 0.01 0.16 0.11 0.00 0.01 0.00 0.29 0.27 -0.32 18 1 0.01 0.16 0.11 0.00 0.01 0.01 -0.32 0.24 -0.28 19 8 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9257 1590.0795 1688.4650 Red. masses -- 1.0979 1.0941 5.7189 Frc consts -- 1.5360 1.6298 9.6060 IR Inten -- 6.4740 4.8661 1.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 12 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 13 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 14 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 0.04 -0.01 -0.06 15 1 -0.32 -0.24 -0.27 -0.05 -0.04 -0.05 -0.04 0.00 -0.05 16 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 0.01 0.01 17 1 0.29 0.26 -0.31 0.05 0.05 -0.04 0.04 0.01 -0.06 18 1 -0.32 0.24 -0.27 -0.05 0.04 -0.05 -0.04 0.00 -0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 23 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2984.4276 3066.5504 3070.4579 Red. masses -- 1.0698 1.0607 1.0960 Frc consts -- 5.6140 5.8769 6.0879 IR Inten -- 101.5234 16.4131 88.9816 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.05 -0.11 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 14 1 0.01 0.00 0.01 0.41 0.16 0.19 0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.41 0.17 0.26 -0.03 0.01 0.02 16 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 17 1 0.01 0.00 0.01 -0.39 0.16 -0.18 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 -0.25 -0.03 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 23 1 -0.19 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 55 56 57 A A A Frequencies -- 3074.1293 3076.2436 3087.6525 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0540 5.9242 6.1051 IR Inten -- 1.7163 34.0527 74.5087 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 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 8 1 -0.01 -0.25 -0.64 0.00 0.01 0.03 0.01 0.23 0.57 9 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.23 0.57 11 1 0.00 0.13 0.00 0.00 0.21 0.00 0.00 0.30 -0.01 12 1 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 -0.30 -0.01 13 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 14 1 0.06 0.02 0.03 -0.39 -0.16 -0.18 0.07 0.03 0.04 15 1 -0.06 0.03 0.04 0.37 -0.16 -0.24 -0.09 0.04 0.06 16 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.01 -0.01 17 1 -0.05 0.02 -0.02 -0.40 0.16 -0.19 0.07 -0.03 0.04 18 1 0.05 0.02 -0.03 0.40 0.17 -0.25 -0.09 -0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.06 0.00 0.01 -0.15 0.00 0.04 58 59 60 A A A Frequencies -- 3096.0177 3099.7236 3100.6228 Red. masses -- 1.0860 1.1065 1.0878 Frc consts -- 6.1330 6.2642 6.1617 IR Inten -- 81.5037 0.1586 6.0418 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.01 6 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 8 1 0.00 0.05 0.13 0.00 -0.01 -0.02 0.00 -0.12 -0.30 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 10 1 0.00 0.05 -0.13 0.00 0.01 -0.02 0.00 0.12 -0.30 11 1 -0.02 0.68 -0.01 0.00 0.02 0.00 -0.02 0.60 -0.01 12 1 0.02 0.68 0.01 0.00 -0.06 0.00 -0.02 -0.60 -0.01 13 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 14 1 0.07 0.03 0.04 0.44 0.19 0.22 0.08 0.03 0.04 15 1 -0.05 0.02 0.03 0.37 -0.17 -0.25 -0.11 0.05 0.07 16 6 0.00 0.00 0.01 0.07 0.00 0.00 -0.01 0.01 -0.01 17 1 -0.07 0.03 -0.04 -0.42 0.18 -0.21 0.13 -0.05 0.06 18 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 -0.07 -0.03 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 61 62 63 A A A Frequencies -- 3119.1292 3183.1040 3205.3847 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3385 6.4810 6.6689 IR Inten -- 41.3470 8.3865 31.6045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 5 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 6 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.41 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.37 -0.17 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.43 -0.19 0.22 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.366521528.288061667.72330 X 0.99994 0.00000 0.01115 Y 0.00000 1.00000 -0.00003 Z -0.01115 0.00003 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05667 0.05194 Rotational constants (GHZ): 2.01115 1.18089 1.08216 Zero-point vibrational energy 525847.5 (Joules/Mol) 125.68058 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.67 231.38 340.16 359.78 503.44 (Kelvin) 527.89 571.63 703.72 840.81 893.60 919.06 1031.66 1069.95 1141.63 1146.91 1198.05 1201.61 1251.97 1370.07 1385.23 1387.20 1420.58 1438.06 1474.86 1481.51 1513.77 1534.46 1571.45 1607.75 1637.02 1661.70 1682.33 1713.62 1738.39 1754.12 1825.24 1854.70 1875.17 1907.93 1925.14 1939.69 1974.92 1985.00 2006.39 2010.32 2029.51 2097.18 2191.50 2217.05 2287.77 2429.32 4293.92 4412.08 4417.70 4422.98 4426.02 4442.44 4454.47 4459.81 4461.10 4487.73 4579.77 4611.83 Zero-point correction= 0.200285 (Hartree/Particle) Thermal correction to Energy= 0.208328 Thermal correction to Enthalpy= 0.209273 Thermal correction to Gibbs Free Energy= 0.167569 Sum of electronic and zero-point Energies= -500.384595 Sum of electronic and thermal Energies= -500.376552 Sum of electronic and thermal Enthalpies= -500.375608 Sum of electronic and thermal Free Energies= -500.417311 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.728 33.761 87.773 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.216 Vibrational 128.951 27.799 17.590 Vibration 1 0.606 1.942 3.276 Vibration 2 0.622 1.890 2.540 Vibration 3 0.655 1.785 1.830 Vibration 4 0.663 1.763 1.730 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.839309D-77 -77.076078 -177.474229 Total V=0 0.111768D+16 15.048317 34.650030 Vib (Bot) 0.210303D-90 -90.677154 -208.791862 Vib (Bot) 1 0.186909D+01 0.271630 0.625452 Vib (Bot) 2 0.125677D+01 0.099257 0.228547 Vib (Bot) 3 0.830720D+00 -0.080545 -0.185463 Vib (Bot) 4 0.780470D+00 -0.107644 -0.247859 Vib (Bot) 5 0.527314D+00 -0.277931 -0.639960 Vib (Bot) 6 0.497246D+00 -0.303428 -0.698670 Vib (Bot) 7 0.449501D+00 -0.347269 -0.799617 Vib (Bot) 8 0.339257D+00 -0.469471 -1.080998 Vib (Bot) 9 0.259604D+00 -0.585688 -1.348597 Vib (V=0) 0.280054D+02 1.447241 3.332396 Vib (V=0) 1 0.243481D+01 0.386465 0.889870 Vib (V=0) 2 0.185258D+01 0.267777 0.616580 Vib (V=0) 3 0.146959D+01 0.167195 0.384980 Vib (V=0) 4 0.142689D+01 0.154392 0.355500 Vib (V=0) 5 0.122668D+01 0.088730 0.204309 Vib (V=0) 6 0.120516D+01 0.081046 0.186614 Vib (V=0) 7 0.117235D+01 0.069056 0.159008 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106338D+01 0.026688 0.061450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541372D+06 5.733496 13.201862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002770 0.000030519 -0.000002870 2 6 0.000072170 0.000031363 0.000004995 3 6 0.000089979 0.000063054 -0.000032202 4 6 -0.000001237 -0.000038005 -0.000022969 5 1 0.000005655 -0.000001911 -0.000002350 6 1 -0.000001697 -0.000000914 0.000006744 7 6 0.000067128 0.000113409 -0.000058181 8 1 0.000016614 -0.000009600 -0.000008420 9 6 -0.000103505 -0.000152174 0.000041967 10 1 -0.000021753 -0.000000682 0.000005319 11 1 -0.000035360 0.000007721 0.000027204 12 1 -0.000005459 0.000004213 0.000012946 13 6 0.000061439 -0.000005431 -0.000014431 14 1 -0.000013695 0.000005966 -0.000026807 15 1 0.000000474 -0.000005698 -0.000003154 16 6 -0.000096136 -0.000018999 0.000016945 17 1 0.000022093 0.000000757 0.000029126 18 1 0.000002445 -0.000005086 0.000009063 19 8 -0.000009600 0.000048319 -0.000000769 20 8 -0.000029383 0.000009400 0.000018495 21 6 -0.000019131 -0.000046135 0.000007203 22 1 0.000001788 -0.000017197 -0.000005571 23 1 -0.000000059 -0.000012887 -0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152174 RMS 0.000039016 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078019 RMS 0.000014556 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00136 0.00153 0.00284 0.00866 0.01034 Eigenvalues --- 0.01344 0.01693 0.01751 0.02314 0.02387 Eigenvalues --- 0.02513 0.03083 0.03363 0.03536 0.03808 Eigenvalues --- 0.03862 0.04192 0.04297 0.04560 0.04785 Eigenvalues --- 0.05098 0.05140 0.05674 0.05698 0.06179 Eigenvalues --- 0.06250 0.06348 0.07306 0.08218 0.08228 Eigenvalues --- 0.09069 0.09555 0.10300 0.10809 0.11605 Eigenvalues --- 0.13348 0.14098 0.17287 0.18265 0.18679 Eigenvalues --- 0.19512 0.20120 0.21231 0.21752 0.23710 Eigenvalues --- 0.23760 0.27494 0.28292 0.28941 0.29508 Eigenvalues --- 0.29848 0.31317 0.33250 0.33665 0.33723 Eigenvalues --- 0.33882 0.33960 0.34008 0.34357 0.35279 Eigenvalues --- 0.35944 0.36038 0.52655 Angle between quadratic step and forces= 70.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033075 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86195 0.00000 0.00000 0.00005 0.00005 2.86200 R2 2.53144 -0.00004 0.00000 -0.00005 -0.00005 2.53139 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.93150 0.00001 0.00000 -0.00005 -0.00005 2.93146 R5 2.06747 0.00000 0.00000 -0.00001 -0.00001 2.06746 R6 2.93678 0.00001 0.00000 0.00009 0.00009 2.93687 R7 2.86189 0.00000 0.00000 0.00011 0.00011 2.86200 R8 2.93171 -0.00005 0.00000 -0.00025 -0.00025 2.93146 R9 2.06746 0.00001 0.00000 0.00001 0.00001 2.06746 R10 2.93691 -0.00001 0.00000 -0.00004 -0.00004 2.93687 R11 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R12 2.06792 0.00001 0.00000 0.00003 0.00003 2.06795 R13 2.93868 -0.00008 0.00000 -0.00046 -0.00046 2.93822 R14 2.69867 -0.00003 0.00000 -0.00014 -0.00014 2.69854 R15 2.06795 -0.00001 0.00000 0.00000 0.00000 2.06795 R16 2.69836 0.00002 0.00000 0.00017 0.00017 2.69854 R17 2.06900 -0.00002 0.00000 -0.00008 -0.00008 2.06892 R18 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R19 2.93752 0.00000 0.00000 0.00000 0.00000 2.93752 R20 4.41909 0.00000 0.00000 -0.00067 -0.00067 4.41842 R21 2.06881 0.00002 0.00000 0.00011 0.00011 2.06892 R22 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R23 4.41683 -0.00002 0.00000 0.00161 0.00161 4.41844 R24 2.66920 0.00003 0.00000 0.00017 0.00017 2.66936 R25 2.66952 -0.00004 0.00000 -0.00016 -0.00016 2.66936 R26 2.08348 -0.00001 0.00000 -0.00002 -0.00002 2.08345 R27 2.07261 0.00000 0.00000 0.00001 0.00001 2.07263 A1 1.99685 0.00001 0.00000 -0.00002 -0.00002 1.99683 A2 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A3 2.16221 0.00000 0.00000 0.00004 0.00004 2.16225 A4 1.85619 -0.00001 0.00000 -0.00008 -0.00008 1.85611 A5 1.96774 0.00000 0.00000 -0.00004 -0.00004 1.96770 A6 1.88628 0.00000 0.00000 -0.00022 -0.00022 1.88607 A7 1.91852 0.00001 0.00000 0.00009 0.00009 1.91862 A8 1.89955 0.00002 0.00000 0.00040 0.00040 1.89995 A9 1.93287 -0.00001 0.00000 -0.00014 -0.00014 1.93273 A10 1.85620 -0.00002 0.00000 -0.00009 -0.00009 1.85611 A11 1.96777 0.00000 0.00000 -0.00007 -0.00007 1.96770 A12 1.88595 0.00001 0.00000 0.00012 0.00012 1.88607 A13 1.91815 0.00003 0.00000 0.00046 0.00046 1.91862 A14 1.90022 -0.00001 0.00000 -0.00028 -0.00028 1.89995 A15 1.93289 -0.00001 0.00000 -0.00016 -0.00016 1.93273 A16 1.99682 -0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12403 0.00000 0.00000 -0.00002 -0.00002 2.12401 A19 1.91021 0.00002 0.00000 0.00008 0.00008 1.91030 A20 1.91156 -0.00003 0.00000 -0.00014 -0.00014 1.91142 A21 1.98852 -0.00002 0.00000 -0.00027 -0.00027 1.98825 A22 1.95289 0.00001 0.00000 0.00014 0.00014 1.95302 A23 1.86935 -0.00001 0.00000 -0.00003 -0.00003 1.86932 A24 1.83091 0.00004 0.00000 0.00022 0.00022 1.83113 A25 1.91109 0.00005 0.00000 0.00033 0.00033 1.91142 A26 1.91043 -0.00002 0.00000 -0.00014 -0.00014 1.91030 A27 1.98846 -0.00002 0.00000 -0.00021 -0.00021 1.98825 A28 1.95306 -0.00001 0.00000 -0.00003 -0.00003 1.95303 A29 1.83116 -0.00001 0.00000 -0.00003 -0.00003 1.83113 A30 1.86925 0.00001 0.00000 0.00007 0.00007 1.86932 A31 1.90280 0.00000 0.00000 -0.00029 -0.00029 1.90250 A32 1.90200 -0.00001 0.00000 0.00008 0.00008 1.90208 A33 1.91081 0.00001 0.00000 0.00008 0.00008 1.91089 A34 1.86643 0.00000 0.00000 0.00003 0.00003 1.86646 A35 1.94442 0.00000 0.00000 0.00014 0.00014 1.94456 A36 1.93634 -0.00001 0.00000 -0.00005 -0.00005 1.93630 A37 2.00751 0.00000 0.00000 0.00057 0.00057 2.00808 A38 1.91100 -0.00003 0.00000 -0.00010 -0.00010 1.91089 A39 1.90227 0.00000 0.00000 0.00023 0.00023 1.90251 A40 1.90210 0.00002 0.00000 -0.00002 -0.00002 1.90208 A41 1.94472 0.00001 0.00000 -0.00016 -0.00016 1.94456 A42 1.93619 0.00001 0.00000 0.00010 0.00010 1.93630 A43 1.86651 -0.00001 0.00000 -0.00005 -0.00005 1.86646 A44 2.00856 -0.00001 0.00000 -0.00048 -0.00048 2.00808 A45 1.90407 -0.00001 0.00000 -0.00006 -0.00006 1.90401 A46 1.90402 0.00000 0.00000 -0.00001 -0.00001 1.90401 A47 1.89024 -0.00001 0.00000 0.00003 0.00003 1.89027 A48 1.92833 -0.00001 0.00000 0.00005 0.00005 1.92838 A49 1.90338 0.00001 0.00000 0.00003 0.00003 1.90341 A50 1.92845 0.00002 0.00000 -0.00008 -0.00008 1.92838 A51 1.90345 -0.00001 0.00000 -0.00004 -0.00004 1.90341 A52 1.90958 -0.00001 0.00000 0.00000 0.00000 1.90958 A53 1.05515 0.00001 0.00000 -0.00013 -0.00013 1.05502 A54 1.87852 -0.00001 0.00000 -0.00065 -0.00065 1.87787 A55 1.87765 0.00000 0.00000 0.00023 0.00023 1.87787 D1 -1.02913 -0.00001 0.00000 -0.00015 -0.00015 -1.02928 D2 -3.13285 0.00000 0.00000 -0.00019 -0.00019 -3.13304 D3 1.00811 0.00001 0.00000 0.00016 0.00016 1.00827 D4 2.12737 -0.00001 0.00000 -0.00013 -0.00013 2.12724 D5 0.02365 0.00000 0.00000 -0.00017 -0.00017 0.02348 D6 -2.11858 0.00001 0.00000 0.00019 0.00019 -2.11839 D7 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D8 -3.12652 0.00000 0.00000 0.00023 0.00023 -3.12629 D9 3.12620 0.00000 0.00000 0.00009 0.00009 3.12629 D10 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D11 -1.17172 0.00000 0.00000 0.00005 0.00005 -1.17167 D12 0.97516 0.00000 0.00000 0.00018 0.00018 0.97534 D13 3.01938 0.00002 0.00000 0.00020 0.00020 3.01958 D14 0.96345 0.00000 0.00000 0.00001 0.00001 0.96346 D15 3.11034 0.00000 0.00000 0.00014 0.00014 3.11048 D16 -1.12863 0.00001 0.00000 0.00016 0.00016 -1.12847 D17 3.08313 0.00000 0.00000 0.00014 0.00014 3.08327 D18 -1.05317 0.00000 0.00000 0.00028 0.00028 -1.05290 D19 0.99105 0.00001 0.00000 0.00030 0.00030 0.99134 D20 -0.95559 -0.00002 0.00000 -0.00077 -0.00077 -0.95636 D21 -3.08689 0.00000 0.00000 -0.00066 -0.00066 -3.08754 D22 1.16510 0.00000 0.00000 -0.00072 -0.00072 1.16438 D23 1.05334 -0.00002 0.00000 -0.00077 -0.00077 1.05257 D24 -1.07796 -0.00001 0.00000 -0.00066 -0.00066 -1.07861 D25 -3.10916 -0.00001 0.00000 -0.00072 -0.00072 -3.10988 D26 -3.11895 -0.00001 0.00000 -0.00049 -0.00049 -3.11944 D27 1.03294 0.00000 0.00000 -0.00037 -0.00037 1.03256 D28 -0.99827 0.00000 0.00000 -0.00044 -0.00044 -0.99870 D29 1.02954 -0.00001 0.00000 -0.00026 -0.00026 1.02928 D30 -2.12687 -0.00001 0.00000 -0.00037 -0.00037 -2.12724 D31 3.13283 0.00001 0.00000 0.00021 0.00021 3.13305 D32 -0.02358 0.00001 0.00000 0.00010 0.00010 -0.02348 D33 -1.00832 0.00000 0.00000 0.00005 0.00005 -1.00827 D34 2.11846 0.00000 0.00000 -0.00006 -0.00006 2.11840 D35 -0.97551 0.00000 0.00000 0.00016 0.00016 -0.97535 D36 1.17142 0.00000 0.00000 0.00025 0.00025 1.17167 D37 -3.01969 -0.00001 0.00000 0.00010 0.00010 -3.01958 D38 -3.11052 -0.00001 0.00000 0.00003 0.00003 -3.11048 D39 -0.96359 0.00000 0.00000 0.00012 0.00012 -0.96346 D40 1.12849 -0.00001 0.00000 -0.00002 -0.00002 1.12847 D41 1.05278 -0.00001 0.00000 0.00012 0.00012 1.05290 D42 -3.08348 0.00000 0.00000 0.00021 0.00021 -3.08327 D43 -0.99140 -0.00002 0.00000 0.00006 0.00006 -0.99134 D44 3.08816 0.00000 0.00000 -0.00062 -0.00062 3.08754 D45 -1.16368 -0.00001 0.00000 -0.00071 -0.00071 -1.16438 D46 0.95703 -0.00001 0.00000 -0.00067 -0.00067 0.95636 D47 1.07905 0.00002 0.00000 -0.00044 -0.00044 1.07861 D48 3.11039 0.00002 0.00000 -0.00052 -0.00052 3.10987 D49 -1.05209 0.00001 0.00000 -0.00048 -0.00048 -1.05257 D50 -1.03183 -0.00001 0.00000 -0.00073 -0.00073 -1.03257 D51 0.99951 -0.00001 0.00000 -0.00082 -0.00082 0.99870 D52 3.12021 -0.00002 0.00000 -0.00078 -0.00078 3.11944 D53 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D54 -2.12130 0.00000 0.00000 -0.00019 -0.00019 -2.12149 D55 2.14096 0.00000 0.00000 -0.00024 -0.00024 2.14072 D56 2.12155 0.00001 0.00000 -0.00006 -0.00006 2.12149 D57 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D58 -2.02083 0.00000 0.00000 -0.00014 -0.00014 -2.02097 D59 -2.14082 0.00002 0.00000 0.00011 0.00011 -2.14072 D60 2.02091 0.00002 0.00000 0.00007 0.00007 2.02098 D61 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 D62 -1.88912 0.00001 0.00000 -0.00007 -0.00007 -1.88918 D63 2.27910 0.00001 0.00000 0.00002 0.00002 2.27911 D64 0.20125 -0.00001 0.00000 -0.00024 -0.00024 0.20101 D65 1.88867 0.00003 0.00000 0.00051 0.00051 1.88918 D66 -0.20124 -0.00001 0.00000 0.00024 0.00024 -0.20101 D67 -2.27937 0.00000 0.00000 0.00025 0.00025 -2.27912 D68 -1.43441 -0.00002 0.00000 -0.00053 -0.00053 -1.43493 D69 2.79484 -0.00001 0.00000 -0.00048 -0.00048 2.79436 D70 0.67630 0.00000 0.00000 -0.00053 -0.00053 0.67578 D71 -0.00094 0.00002 0.00000 0.00095 0.00095 0.00000 D72 2.10473 0.00001 0.00000 0.00107 0.00107 2.10580 D73 -2.10095 0.00000 0.00000 0.00097 0.00097 -2.09998 D74 -2.10696 0.00001 0.00000 0.00117 0.00117 -2.10579 D75 -0.00128 0.00000 0.00000 0.00129 0.00129 0.00000 D76 2.07622 0.00000 0.00000 0.00119 0.00119 2.07741 D77 2.09893 0.00001 0.00000 0.00106 0.00106 2.09999 D78 -2.07858 0.00000 0.00000 0.00118 0.00118 -2.07740 D79 -0.00108 0.00000 0.00000 0.00109 0.00109 0.00001 D80 -0.73973 -0.00001 0.00000 0.00021 0.00021 -0.73952 D81 1.01631 0.00001 0.00000 0.00078 0.00078 1.01708 D82 1.43565 -0.00003 0.00000 -0.00072 -0.00072 1.43493 D83 -0.67513 0.00000 0.00000 -0.00065 -0.00065 -0.67578 D84 -2.79371 -0.00001 0.00000 -0.00065 -0.00065 -2.79436 D85 0.73924 -0.00001 0.00000 0.00028 0.00028 0.73952 D86 -1.01827 0.00001 0.00000 0.00119 0.00119 -1.01708 D87 0.33611 0.00000 0.00000 -0.00040 -0.00040 0.33571 D88 -1.77826 -0.00001 0.00000 -0.00036 -0.00036 -1.77862 D89 2.40545 -0.00001 0.00000 -0.00041 -0.00041 2.40504 D90 -0.33612 0.00001 0.00000 0.00041 0.00041 -0.33571 D91 1.77817 0.00001 0.00000 0.00045 0.00045 1.77862 D92 -2.40542 0.00001 0.00000 0.00038 0.00038 -2.40504 D93 0.48965 0.00000 0.00000 -0.00023 -0.00023 0.48942 D94 1.60257 0.00000 0.00000 -0.00045 -0.00045 1.60212 D95 -1.60186 0.00000 0.00000 -0.00025 -0.00025 -1.60212 D96 -0.48895 0.00000 0.00000 -0.00047 -0.00047 -0.48942 D97 2.58541 0.00000 0.00000 -0.00016 -0.00016 2.58525 D98 -2.58486 0.00001 0.00000 -0.00038 -0.00038 -2.58524 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.825318D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5513 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5514 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5551 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4279 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5545 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3385 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3373 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4125 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4126 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1025 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6978 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8852 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3517 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7431 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.076 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9233 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8362 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7454 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3524 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7449 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0568 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9021 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8747 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7464 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4094 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8866 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6981 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4472 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5245 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.9338 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.8922 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.1059 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9033 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.4973 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4598 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.9305 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9018 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9177 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1004 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0223 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9766 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4814 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9385 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4068 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9444 -DE/DX = 0.0 ! ! A37 A(13,14,22) 115.0221 -DE/DX = 0.0 ! ! A38 A(2,16,13) 109.492 -DE/DX = 0.0 ! ! A39 A(2,16,17) 108.9921 -DE/DX = 0.0 ! ! A40 A(2,16,18) 108.982 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.4243 -DE/DX = 0.0 ! ! A42 A(13,16,18) 110.9357 -DE/DX = 0.0 ! ! A43 A(17,16,18) 106.9431 -DE/DX = 0.0 ! ! A44 A(16,17,22) 115.0819 -DE/DX = 0.0 ! ! A45 A(9,19,21) 109.0952 -DE/DX = 0.0 ! ! A46 A(7,20,21) 109.0922 -DE/DX = 0.0 ! ! A47 A(19,21,20) 108.3028 -DE/DX = 0.0 ! ! A48 A(19,21,22) 110.485 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.0559 -DE/DX = 0.0 ! ! A50 A(20,21,22) 110.4921 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.0596 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.4111 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4557 -DE/DX = 0.0 ! ! A54 A(14,22,21) 107.6314 -DE/DX = 0.0 ! ! A55 A(17,22,21) 107.5813 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.9646 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.4991 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7602 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8895 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3549 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3858 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0068 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1366 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1179 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0119 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1347 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8727 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9979 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.2017 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2091 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6657 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6501 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3425 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.7827 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7513 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8656 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7552 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3518 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7624 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1417 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7029 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1828 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1964 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9881 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.861 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.4981 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.351 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7723 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3786 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8925 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1174 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0154 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2194 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.2094 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6577 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3197 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6703 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.8031 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.9388 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.6737 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.8335 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.8249 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.2124 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.2803 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1197 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2679 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7751 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.009 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5415 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6681 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5559 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0054 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.785 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6601 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.7894 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.2383 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5827 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.5306 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.2128 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.5305 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5982 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -82.1854 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 160.1326 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 38.7494 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.054 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 120.5923 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -120.3756 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -120.7198 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0735 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 118.9586 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 120.2596 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -119.0941 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0621 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -42.3831 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 58.23 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 82.257 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -38.6821 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -160.0679 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 42.3552 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -58.3426 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 19.2578 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -101.8866 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 137.8224 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -19.2583 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 101.8817 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -137.8206 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 28.0551 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 91.8205 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -91.7799 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -28.0146 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.1331 -DE/DX = 0.0 ! ! 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 57 minutes 56.4 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 16:18:14 2017.