Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040723/Gau-96800.inp" -scrdir="/home/scan-user-1/run/10040723/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 96801. 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 15-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.479721.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.18456 1.15819 0. C 2.57481 0.50566 -1.16159 C 3.66519 1.09126 -2.02676 C 3.66506 2.63383 -2.02657 C 2.57445 3.21902 -1.16136 C 2.1844 2.56615 0.00016 H 1.72289 0.61265 0.81773 H 2.42045 -0.56771 -1.26385 H 4.63877 0.72573 -1.63498 H 4.63855 2.99944 -1.63464 H 2.41999 4.29242 -1.26327 H 1.72266 3.11143 0.81801 H 3.60263 3.01972 -3.06084 H 3.60273 0.70563 -3.06113 C 0.96151 2.56217 -2.40816 C 0.96151 1.16283 -2.40842 C -0.81982 1.86223 -1.12413 H 1.28837 3.27684 -3.13912 H 1.28883 0.44825 -3.13922 H -1.86546 1.86218 -1.45637 H -0.65322 1.86208 -0.03899 O -0.16528 3.02658 -1.69615 O -0.1651 0.69809 -1.69645 Add virtual bond connecting atoms C15 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1422 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5426 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1113 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1057 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.1419 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.086 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3993 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0733 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0979 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4531 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0438 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8897 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.146 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0044 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1253 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.5327 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5114 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 95.2417 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.1023 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8091 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.6403 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 111.096 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.2053 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.4192 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.3421 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8082 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.2059 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.4202 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.6433 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 111.095 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.3396 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.0003 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5114 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 95.2498 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.1225 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 97.5403 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 98.1035 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.0426 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1474 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.8893 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 107.8653 calculate D2E/DX2 analytically ! ! A32 A(5,15,18) 87.8736 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 101.9242 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.7409 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 109.2152 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 111.5669 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 107.8583 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 87.8443 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 101.9185 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 131.7551 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 109.2187 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5729 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.3553 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.0674 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.0666 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.7147 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 108.7127 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.4965 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1296 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 107.1298 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.4332 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.0495 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.0981 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -155.5321 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0148 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 103.9367 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0036 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 169.1217 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -169.1158 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.7151 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 86.829 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -158.32 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 169.6861 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -69.7698 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 45.0812 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 68.1139 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -171.342 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -56.4911 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.2563 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -169.2696 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.6707 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -63.9867 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 69.4874 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -178.9137 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 179.2747 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -47.2512 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 64.3477 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0067 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.6413 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.9795 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.6512 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0032 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 115.376 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.9674 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.3845 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0054 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 33.7265 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -169.693 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -68.1154 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -86.8197 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 69.7607 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,15) 171.3384 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 158.3312 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -45.0884 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,15) 56.4893 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -35.4411 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 155.5251 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 169.0601 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.0264 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) 65.1033 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,12) -103.9305 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,16) 63.9859 calculate D2E/DX2 analytically ! ! D54 D(4,5,15,18) -69.4866 calculate D2E/DX2 analytically ! ! D55 D(4,5,15,22) 178.9142 calculate D2E/DX2 analytically ! ! D56 D(6,5,15,16) -57.256 calculate D2E/DX2 analytically ! ! D57 D(6,5,15,18) 169.2715 calculate D2E/DX2 analytically ! ! D58 D(6,5,15,22) 57.6723 calculate D2E/DX2 analytically ! ! D59 D(11,5,15,16) -179.2736 calculate D2E/DX2 analytically ! ! D60 D(11,5,15,18) 47.2539 calculate D2E/DX2 analytically ! ! D61 D(11,5,15,22) -64.3453 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,19) -103.5705 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,23) 110.0045 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 103.6118 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0414 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -146.3835 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -110.0131 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 146.4165 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0084 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,17) -108.3882 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 5.5434 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 159.1651 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 108.3925 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -5.53 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -159.1939 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -124.6617 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 108.2143 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -8.7606 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 124.6574 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -108.2205 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 8.7556 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184557 1.158192 0.000000 2 6 0 2.574812 0.505657 -1.161593 3 6 0 3.665187 1.091261 -2.026764 4 6 0 3.665057 2.633828 -2.026573 5 6 0 2.574452 3.219023 -1.161361 6 6 0 2.184400 2.566151 0.000156 7 1 0 1.722893 0.612646 0.817730 8 1 0 2.420453 -0.567709 -1.263848 9 1 0 4.638770 0.725729 -1.634975 10 1 0 4.638550 2.999437 -1.634642 11 1 0 2.419987 4.292421 -1.263272 12 1 0 1.722658 3.111433 0.818009 13 1 0 3.602629 3.019724 -3.060841 14 1 0 3.602726 0.705625 -3.061134 15 6 0 0.961510 2.562169 -2.408164 16 6 0 0.961514 1.162830 -2.408421 17 6 0 -0.819824 1.862225 -1.124129 18 1 0 1.288374 3.276842 -3.139117 19 1 0 1.288828 0.448252 -3.139215 20 1 0 -1.865462 1.862182 -1.456365 21 1 0 -0.653222 1.862077 -0.038985 22 8 0 -0.165278 3.026581 -1.696145 23 8 0 -0.165098 0.698087 -1.696451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388308 0.000000 3 C 2.510880 1.510090 0.000000 4 C 2.911422 2.542821 1.542567 0.000000 5 C 2.397457 2.713366 2.542832 1.510121 0.000000 6 C 1.407959 2.397440 2.911432 2.510887 1.388346 7 H 1.086019 2.157529 3.477459 3.993399 3.381591 8 H 2.152137 1.089219 2.209883 3.518612 3.791248 9 H 2.980491 2.128954 1.111295 2.177684 3.271427 10 H 3.476251 3.271350 2.177689 1.111291 2.129017 11 H 3.387429 3.791291 3.518646 2.209923 1.089233 12 H 2.167404 3.381576 3.993400 3.477451 2.157553 13 H 3.852918 3.314224 2.189109 1.105678 2.169076 14 H 3.403904 2.169067 1.105684 2.189102 3.314160 15 C 3.044051 2.895846 3.101436 2.731284 2.141858 16 C 2.701175 2.142239 2.731416 3.101417 2.895627 17 C 3.284149 3.655849 4.639446 4.639389 3.655598 18 H 3.891770 3.639367 3.415162 2.701822 2.359843 19 H 3.340811 2.359669 2.701498 3.414847 3.638943 20 H 4.361107 4.652213 5.613177 5.613129 4.651976 21 H 2.924032 3.677000 4.816023 4.815977 3.676807 22 O 3.448117 3.761502 4.304327 3.864570 2.798062 23 O 2.934369 2.798251 3.864554 4.304203 3.761193 6 7 8 9 10 6 C 0.000000 7 H 2.167394 0.000000 8 H 3.387404 2.492548 0.000000 9 H 3.476311 3.811940 2.594542 0.000000 10 H 2.980462 4.495771 4.216868 2.273708 0.000000 11 H 2.152152 4.284537 4.860130 4.216925 2.594561 12 H 1.086012 2.498787 4.284522 4.495823 3.811885 13 H 3.403940 4.936673 4.182870 2.892939 1.762835 14 H 3.852882 4.311381 2.499877 1.762873 2.892989 15 C 2.701015 3.845353 3.637872 4.182412 3.782878 16 C 3.044011 3.360127 2.536398 3.783053 4.182398 17 C 3.284036 3.434774 4.052591 5.599003 5.598904 18 H 3.341104 4.789925 4.424795 4.471663 3.682944 19 H 3.891426 3.984075 2.414488 3.682641 4.471345 20 H 4.361010 4.428221 4.930568 6.605184 6.605097 21 H 2.923927 2.817971 4.105073 5.643018 5.642921 22 O 2.934352 3.963816 4.448798 5.326963 4.804298 23 O 3.447938 3.145301 2.911092 4.804341 5.326825 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 H 2.499931 4.311401 0.000000 14 H 4.182856 4.936630 2.314099 0.000000 15 C 2.536081 3.359945 2.758778 3.293804 0.000000 16 C 3.637698 3.845289 3.293812 2.758817 1.399339 17 C 4.052356 3.434623 4.964751 4.964742 2.304738 18 H 2.414693 3.984320 2.329810 3.460269 1.073261 19 H 4.424513 4.789610 3.460099 2.329477 2.260579 20 H 4.930357 4.428093 5.815004 5.814980 3.063931 21 H 4.104883 2.817824 5.346403 5.346387 2.951355 22 O 2.910898 3.145230 4.007439 4.631186 1.411489 23 O 4.448544 3.963631 4.631126 4.007358 2.291415 16 17 18 19 20 16 C 0.000000 17 C 2.304718 0.000000 18 H 2.260487 3.241268 0.000000 19 H 1.073227 3.241343 2.828590 0.000000 20 H 3.063870 1.097151 3.844424 3.844571 0.000000 21 H 2.951363 1.097859 3.922011 3.921975 1.865072 22 O 2.291411 1.453051 2.063469 3.293122 2.074595 23 O 1.411433 1.453078 3.292999 2.063465 2.074607 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083346 2.328494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600482 -0.704174 1.452421 2 6 0 0.990737 -1.356709 0.290828 3 6 0 2.081112 -0.771105 -0.574343 4 6 0 2.080982 0.771462 -0.574152 5 6 0 0.990377 1.356657 0.291060 6 6 0 0.600325 0.703785 1.452577 7 1 0 0.138818 -1.249720 2.270151 8 1 0 0.836378 -2.430075 0.188573 9 1 0 3.054695 -1.136637 -0.182554 10 1 0 3.054475 1.137071 -0.182221 11 1 0 0.835912 2.430055 0.189149 12 1 0 0.138583 1.249067 2.270430 13 1 0 2.018554 1.157358 -1.608420 14 1 0 2.018651 -1.156741 -1.608713 15 6 0 -0.622565 0.699803 -0.955743 16 6 0 -0.622561 -0.699536 -0.956000 17 6 0 -2.403899 -0.000141 0.328292 18 1 0 -0.295701 1.414476 -1.686696 19 1 0 -0.295247 -1.414114 -1.686794 20 1 0 -3.449537 -0.000184 -0.003944 21 1 0 -2.237297 -0.000289 1.413436 22 8 0 -1.749353 1.164215 -0.243724 23 8 0 -1.749173 -1.164279 -0.244030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533414 1.0814204 0.9942853 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134746177027 -1.330696155845 2.744677804425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134746177027 -1.330696155845 2.744677804425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134746177027 -1.330696155845 2.744677804425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134746177027 -1.330696155845 2.744677804425 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.872221265721 -2.563808587977 0.549585156548 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 1.872221265721 -2.563808587977 0.549585156548 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 1.872221265721 -2.563808587977 0.549585156548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.872221265721 -2.563808587977 0.549585156548 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.932731382875 -1.457177377741 -1.085351091567 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 3.932731382875 -1.457177377741 -1.085351091567 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 3.932731382875 -1.457177377741 -1.085351091567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.932731382875 -1.457177377741 -1.085351091567 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.932485678989 1.457851793882 -1.084990153876 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 3.932485678989 1.457851793882 -1.084990153876 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 3.932485678989 1.457851793882 -1.084990153876 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.932485678989 1.457851793882 -1.084990153876 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.871540894852 2.563710050297 0.550023573010 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.871540894852 2.563710050297 0.550023573010 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.871540894852 2.563710050297 0.550023573010 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.871540894852 2.563710050297 0.550023573010 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.134449453981 1.329960760483 2.744972601701 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 C6 Shell 22 SP 3 bf 77 - 80 1.134449453981 1.329960760483 2.744972601701 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 C6 Shell 23 SP 1 bf 81 - 84 1.134449453981 1.329960760483 2.744972601701 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.134449453981 1.329960760483 2.744972601701 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.262327665580 -2.361628700554 4.289963555069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.262327665580 -2.361628700554 4.289963555069 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.580525057052 -4.592176372279 0.356351210829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.580525057052 -4.592176372279 0.356351210829 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.772536629865 -2.147932725624 -0.344977179690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.772536629865 -2.147932725624 -0.344977179690 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.772120831910 2.148752700521 -0.344347900888 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 5.772120831910 2.148752700521 -0.344347900888 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.579644320257 4.592138297930 0.357439693082 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 1.579644320257 4.592138297930 0.357439693082 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.261883515971 2.360394393855 4.290490788660 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 0.261883515971 2.360394393855 4.290490788660 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.814513846086 2.187089548060 -3.039473421883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.814513846086 2.187089548060 -3.039473421883 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.814697208761 -2.185923806322 -3.040027111640 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.814697208761 -2.185923806322 -3.040027111640 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.176477736562 1.322435839716 -1.806092638650 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.176477736562 1.322435839716 -1.806092638650 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.176477736562 1.322435839716 -1.806092638650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.176477736562 1.322435839716 -1.806092638650 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176470141835 -1.321931637350 -1.806578298266 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 -1.176470141835 -1.321931637350 -1.806578298266 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 -1.176470141835 -1.321931637350 -1.806578298266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176470141835 -1.321931637350 -1.806578298266 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.542711129841 -0.000266674242 0.620381856390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.542711129841 -0.000266674242 0.620381856390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.542711129841 -0.000266674242 0.620381856390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.542711129841 -0.000266674242 0.620381856390 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.558794312157 2.672972092652 -3.187393624661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.558794312157 2.672972092652 -3.187393624661 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557936304082 -2.672288349556 -3.187578817822 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557936304082 -2.672288349556 -3.187578817822 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.518680583978 -0.000347959233 -0.007453195095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.518680583978 -0.000347959233 -0.007453195095 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.227878976646 -0.000546349444 2.671006831134 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.227878976646 -0.000546349444 2.671006831134 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305798478272 2.200047303697 -0.460571727239 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305798478272 2.200047303697 -0.460571727239 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305798478272 2.200047303697 -0.460571727239 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305798478272 2.200047303697 -0.460571727239 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305458267960 -2.200168658366 -0.461149983435 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305458267960 -2.200168658366 -0.461149983435 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305458267960 -2.200168658366 -0.461149983435 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305458267960 -2.200168658366 -0.461149983435 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6017691195 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= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485124375 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16389 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60825 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52806 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44310 -0.42537 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35579 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01909 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11332 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20490 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36081 0.43472 Alpha virt. eigenvalues -- 0.46753 0.47746 0.49766 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58341 0.60443 0.64144 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72663 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77593 0.80107 0.81624 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84857 0.84875 0.86324 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98253 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08627 1.12203 1.14492 1.14720 Alpha virt. eigenvalues -- 1.19658 1.22468 1.23178 1.24546 1.29736 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43125 1.44014 1.46359 Alpha virt. eigenvalues -- 1.47634 1.48045 1.54388 1.58074 1.63309 Alpha virt. eigenvalues -- 1.65282 1.65744 1.71052 1.72675 1.75626 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85411 1.86717 1.89049 Alpha virt. eigenvalues -- 1.90427 1.93704 1.97114 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02780 2.02906 2.07054 2.09493 Alpha virt. eigenvalues -- 2.12023 2.15209 2.17237 2.19872 2.24162 Alpha virt. eigenvalues -- 2.24891 2.28819 2.29749 2.31933 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41054 2.44800 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51507 2.54844 2.59469 2.63289 Alpha virt. eigenvalues -- 2.65852 2.68554 2.69547 2.70090 2.73516 Alpha virt. eigenvalues -- 2.75550 2.83976 2.85332 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12532 3.13299 4.01597 4.11845 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28719 4.39001 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16389 -10.28645 -10.24268 -10.24214 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 2 2S 0.00006 -0.00005 -0.00013 -0.00024 -0.00048 3 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 6 3S -0.00071 0.00059 0.00131 -0.00004 0.00142 7 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00032 8 3PY -0.00023 0.00016 -0.00025 0.00030 0.00161 9 3PZ 0.00025 -0.00016 -0.00036 -0.00015 0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00013 -0.00015 12 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 13 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 17 2S -0.00010 0.00001 0.00017 -0.00048 -0.00101 18 2PX -0.00007 -0.00002 -0.00002 0.00004 -0.00003 19 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 21 3S 0.00093 -0.00018 -0.00123 0.00200 0.00438 22 3PX 0.00024 0.00011 0.00029 -0.00110 -0.00155 23 3PY 0.00035 -0.00012 -0.00060 0.00031 0.00116 24 3PZ -0.00031 -0.00013 -0.00042 -0.00013 0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 26 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 27 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 28 4XY 0.00002 0.00001 0.00004 -0.00010 -0.00017 29 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 30 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 31 3 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 32 2S 0.00014 -0.00001 -0.00005 -0.00012 -0.00011 33 2PX -0.00001 0.00001 0.00001 0.00014 0.00013 34 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 35 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 36 3S -0.00100 0.00014 0.00014 0.00028 -0.00031 37 3PX 0.00051 -0.00010 -0.00023 -0.00036 -0.00039 38 3PY -0.00005 0.00014 0.00017 -0.00004 -0.00019 39 3PZ -0.00012 -0.00001 0.00008 -0.00035 -0.00053 40 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 41 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 42 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 43 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 44 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 45 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 47 2S -0.00005 0.00013 -0.00005 -0.00012 0.00011 48 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 49 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 50 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 51 3S 0.00041 -0.00092 0.00014 0.00028 0.00031 52 3PX -0.00023 0.00046 -0.00023 -0.00037 0.00039 53 3PY -0.00015 0.00001 -0.00017 0.00004 -0.00019 54 3PZ 0.00003 -0.00012 0.00008 -0.00035 0.00053 55 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 56 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 57 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 58 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 59 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 61 5 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 62 2S 0.00003 -0.00010 0.00017 -0.00048 0.00101 63 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 64 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 65 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 66 3S -0.00043 0.00084 -0.00123 0.00201 -0.00438 67 3PX 0.00004 0.00026 0.00029 -0.00111 0.00154 68 3PY 0.00021 -0.00030 0.00060 -0.00031 0.00116 69 3PZ -0.00004 -0.00034 -0.00042 -0.00013 -0.00011 70 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 71 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 72 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 73 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 74 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 75 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 76 6 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 77 2S -0.00007 0.00005 -0.00013 -0.00024 0.00048 78 2PX 0.00002 -0.00005 0.00009 0.00004 0.00000 79 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 80 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 81 3S 0.00076 -0.00052 0.00131 -0.00004 -0.00142 82 3PX -0.00005 0.00004 -0.00006 -0.00006 0.00032 83 3PY -0.00022 0.00018 0.00025 -0.00031 0.00161 84 3PZ -0.00023 0.00020 -0.00036 -0.00015 -0.00004 85 4XX -0.00005 0.00006 -0.00011 -0.00013 0.00018 86 4YY -0.00003 0.00005 -0.00006 -0.00013 0.00015 87 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 88 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 89 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 90 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 91 7 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 92 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 93 8 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 94 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 95 9 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 96 2S -0.00010 0.00003 0.00008 0.00039 0.00043 97 10 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 98 2S 0.00006 -0.00009 0.00008 0.00039 -0.00043 99 11 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 100 2S -0.00004 0.00003 -0.00016 -0.00016 0.00019 101 12 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 102 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 103 13 H 1S -0.00003 0.00006 -0.00002 -0.00005 0.00005 104 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 105 14 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 106 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 107 15 C 1S -0.00001 0.00000 -0.00015 0.70300 -0.70152 108 2S 0.00003 0.00025 -0.00042 0.03475 -0.03577 109 2PX 0.00008 -0.00027 -0.00001 -0.00032 0.00027 110 2PY 0.00000 0.00016 0.00014 0.00022 0.00013 111 2PZ -0.00005 0.00017 0.00000 0.00053 -0.00063 112 3S 0.00043 -0.00205 0.00097 -0.00809 0.02101 113 3PX -0.00061 0.00104 -0.00072 -0.00015 -0.00040 114 3PY 0.00007 -0.00073 -0.00052 -0.00077 -0.00507 115 3PZ 0.00048 -0.00067 0.00075 -0.00104 0.00366 116 4XX -0.00006 0.00013 0.00007 -0.00634 0.00604 117 4YY -0.00012 0.00008 -0.00004 -0.00638 0.00571 118 4ZZ -0.00004 0.00005 -0.00006 -0.00634 0.00600 119 4XY -0.00001 -0.00010 0.00004 -0.00007 -0.00005 120 4XZ 0.00003 -0.00007 -0.00015 -0.00017 0.00015 121 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 122 16 C 1S 0.00000 -0.00001 -0.00015 0.70116 0.70336 123 2S 0.00023 0.00010 -0.00042 0.03465 0.03586 124 2PX -0.00028 0.00001 -0.00001 -0.00032 -0.00027 125 2PY -0.00015 -0.00004 -0.00014 -0.00022 0.00013 126 2PZ 0.00017 0.00000 0.00000 0.00053 0.00063 127 3S -0.00209 -0.00015 0.00097 -0.00803 -0.02102 128 3PX 0.00117 -0.00029 -0.00072 -0.00015 0.00040 129 3PY 0.00073 0.00013 0.00052 0.00079 -0.00507 130 3PZ -0.00078 0.00027 0.00075 -0.00103 -0.00367 131 4XX 0.00014 -0.00002 0.00007 -0.00633 -0.00606 132 4YY 0.00011 -0.00009 -0.00004 -0.00636 -0.00573 133 4ZZ 0.00006 -0.00002 -0.00006 -0.00632 -0.00601 134 4XY 0.00009 0.00003 -0.00004 0.00007 -0.00005 135 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 136 4YZ -0.00006 -0.00004 -0.00001 0.00011 0.00003 137 17 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 138 2S 0.00016 0.00022 0.04856 -0.00063 0.00000 139 2PX 0.00011 0.00015 0.00075 0.00005 0.00000 140 2PY -0.00032 0.00024 0.00000 0.00000 0.00012 141 2PZ -0.00011 -0.00015 -0.00055 -0.00008 0.00000 142 3S -0.00164 -0.00218 -0.01419 0.00283 0.00000 143 3PX -0.00035 -0.00046 -0.00099 0.00136 0.00000 144 3PY 0.00086 -0.00065 0.00000 0.00000 0.00018 145 3PZ 0.00035 0.00047 0.00022 -0.00067 0.00000 146 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 147 4YY 0.00026 0.00034 -0.00878 -0.00001 0.00000 148 4ZZ 0.00007 0.00009 -0.00871 -0.00005 0.00000 149 4XY -0.00014 0.00010 0.00000 0.00000 0.00000 150 4XZ -0.00006 -0.00009 0.00003 -0.00022 0.00000 151 4YZ 0.00014 -0.00010 0.00000 0.00000 0.00002 152 18 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 153 2S 0.00011 0.00011 0.00034 0.00161 -0.00052 154 19 H 1S 0.00010 0.00008 0.00006 -0.00022 -0.00011 155 2S 0.00007 0.00013 0.00034 0.00161 0.00052 156 20 H 1S 0.00010 0.00013 -0.00019 -0.00008 0.00000 157 2S 0.00005 0.00007 0.00242 0.00011 0.00000 158 21 H 1S 0.00009 0.00012 -0.00007 -0.00013 0.00000 159 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 160 22 O 1S -0.13864 0.98299 -0.00008 -0.00004 0.00015 161 2S -0.00353 0.02548 -0.00008 0.00002 0.00046 162 2PX -0.00004 0.00024 0.00008 -0.00008 0.00005 163 2PY 0.00013 -0.00085 0.00000 -0.00003 -0.00004 164 2PZ 0.00003 -0.00009 -0.00006 0.00007 -0.00001 165 3S -0.00197 0.01287 0.00171 0.00047 -0.00429 166 3PX -0.00015 0.00036 -0.00059 0.00046 -0.00080 167 3PY -0.00005 -0.00039 0.00011 0.00059 0.00050 168 3PZ 0.00003 -0.00014 0.00043 -0.00024 0.00001 169 4XX 0.00116 -0.00811 -0.00019 -0.00020 0.00042 170 4YY 0.00112 -0.00819 -0.00051 -0.00005 0.00042 171 4ZZ 0.00117 -0.00810 -0.00007 -0.00009 0.00036 172 4XY 0.00001 -0.00001 -0.00017 0.00008 -0.00015 173 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 174 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 175 23 O 1S 0.98299 0.13865 -0.00008 -0.00004 -0.00015 176 2S 0.02547 0.00365 -0.00008 0.00002 -0.00046 177 2PX 0.00024 0.00003 0.00008 -0.00008 -0.00005 178 2PY 0.00085 0.00010 0.00000 0.00003 -0.00004 179 2PZ -0.00009 0.00000 -0.00006 0.00007 0.00001 180 3S 0.01291 0.00167 0.00171 0.00046 0.00429 181 3PX 0.00039 -0.00005 -0.00059 0.00045 0.00080 182 3PY 0.00037 0.00015 -0.00011 -0.00060 0.00050 183 3PZ -0.00015 -0.00001 0.00043 -0.00024 -0.00001 184 4XX -0.00811 -0.00113 -0.00019 -0.00019 -0.00042 185 4YY -0.00818 -0.00119 -0.00051 -0.00005 -0.00042 186 4ZZ -0.00811 -0.00112 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 188 4XZ 0.00003 0.00003 0.00017 0.00028 0.00034 189 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00248 0.01415 -0.00558 0.00337 0.70740 2 2S -0.00005 0.00019 -0.00029 0.00030 0.03530 3 2PX -0.00004 -0.00014 -0.00003 0.00001 -0.00016 4 2PY -0.00004 0.00013 -0.00010 -0.00001 -0.00010 5 2PZ 0.00014 0.00009 0.00002 -0.00013 -0.00030 6 3S -0.00257 0.01015 -0.00114 0.00291 -0.00842 7 3PX -0.00086 0.00228 -0.00012 0.00077 0.00011 8 3PY -0.00053 -0.00016 0.00019 0.00031 0.00065 9 3PZ 0.00164 -0.00536 0.00035 -0.00118 0.00131 10 4XX -0.00011 -0.00026 0.00003 0.00002 -0.00667 11 4YY -0.00001 -0.00029 0.00006 0.00000 -0.00674 12 4ZZ -0.00009 -0.00028 0.00006 -0.00002 -0.00659 13 4XY 0.00000 0.00010 -0.00001 -0.00003 0.00001 14 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 15 4YZ 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0.56739 183 3PZ 0.59987 184 4XX 0.00218 185 4YY -0.00149 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882568 0.528020 -0.024943 -0.029303 -0.040475 0.551358 2 C 0.528020 5.034136 0.365924 -0.038513 -0.023543 -0.040486 3 C -0.024943 0.365924 5.086033 0.334346 -0.038502 -0.029308 4 C -0.029303 -0.038513 0.334346 5.086096 0.365888 -0.024940 5 C -0.040475 -0.023543 -0.038502 0.365888 5.034141 0.527964 6 C 0.551358 -0.040486 -0.029308 -0.024940 0.527964 4.882715 7 H 0.368950 -0.050519 0.005177 -0.000131 0.005936 -0.050673 8 H -0.036896 0.361983 -0.051167 0.005494 0.000278 0.006848 9 H -0.006294 -0.033035 0.363289 -0.035446 0.002073 0.002367 10 H 0.002367 0.002071 -0.035438 0.363284 -0.033021 -0.006294 11 H 0.006847 0.000279 0.005493 -0.051158 0.361982 -0.036896 12 H -0.050668 0.005936 -0.000131 0.005176 -0.050516 0.368951 13 H 0.000770 0.002020 -0.030675 0.359011 -0.039152 0.004051 14 H 0.004050 -0.039154 0.359015 -0.030674 0.002018 0.000771 15 C -0.036056 -0.012640 -0.012978 -0.025160 0.159133 -0.021710 16 C -0.021680 0.159086 -0.025127 -0.012986 -0.012652 -0.036088 17 C -0.000114 0.000364 -0.000034 -0.000034 0.000364 -0.000111 18 H 0.001385 0.002268 0.000142 -0.002547 -0.034827 0.000173 19 H 0.000168 -0.034821 -0.002549 0.000143 0.002269 0.001386 20 H 0.000462 -0.000134 0.000005 0.000005 -0.000134 0.000462 21 H -0.000763 0.001403 -0.000039 -0.000039 0.001404 -0.000765 22 O 0.002951 -0.000165 0.000257 0.000866 -0.032976 0.003097 23 O 0.003095 -0.032968 0.000865 0.000257 -0.000167 0.002958 7 8 9 10 11 12 1 C 0.368950 -0.036896 -0.006294 0.002367 0.006847 -0.050668 2 C -0.050519 0.361983 -0.033035 0.002071 0.000279 0.005936 3 C 0.005177 -0.051167 0.363289 -0.035438 0.005493 -0.000131 4 C -0.000131 0.005494 -0.035446 0.363284 -0.051158 0.005176 5 C 0.005936 0.000278 0.002073 -0.033021 0.361982 -0.050516 6 C -0.050673 0.006848 0.002367 -0.006294 -0.036896 0.368951 7 H 0.612712 -0.007365 -0.000024 0.000005 -0.000140 -0.007234 8 H -0.007365 0.607345 -0.000897 -0.000119 -0.000004 -0.000140 9 H -0.000024 -0.000897 0.608957 -0.011030 -0.000119 0.000005 10 H 0.000005 -0.000119 -0.011030 0.608944 -0.000897 -0.000024 11 H -0.000140 -0.000004 -0.000119 -0.000897 0.607339 -0.007364 12 H -0.007234 -0.000140 0.000005 -0.000024 -0.007364 0.612703 13 H 0.000015 -0.000179 0.004905 -0.042683 -0.001365 -0.000175 14 H -0.000175 -0.001366 -0.042683 0.004905 -0.000179 0.000015 15 C 0.000524 0.001637 0.000493 0.002911 -0.014497 0.000657 16 C 0.000658 -0.014488 0.002910 0.000493 0.001639 0.000524 17 C -0.000235 -0.000118 0.000001 0.000001 -0.000118 -0.000235 18 H 0.000013 -0.000062 0.000025 -0.000343 -0.000546 -0.000176 19 H -0.000176 -0.000544 -0.000343 0.000025 -0.000062 0.000013 20 H -0.000005 0.000001 0.000000 0.000000 0.000001 -0.000005 21 H 0.001128 -0.000006 0.000002 0.000002 -0.000006 0.001128 22 O -0.000046 -0.000020 -0.000001 -0.000042 0.001670 0.000094 23 O 0.000093 0.001670 -0.000042 -0.000001 -0.000020 -0.000046 13 14 15 16 17 18 1 C 0.000770 0.004050 -0.036056 -0.021680 -0.000114 0.001385 2 C 0.002020 -0.039154 -0.012640 0.159086 0.000364 0.002268 3 C -0.030675 0.359015 -0.012978 -0.025127 -0.000034 0.000142 4 C 0.359011 -0.030674 -0.025160 -0.012986 -0.000034 -0.002547 5 C -0.039152 0.002018 0.159133 -0.012652 0.000364 -0.034827 6 C 0.004051 0.000771 -0.021710 -0.036088 -0.000111 0.000173 7 H 0.000015 -0.000175 0.000524 0.000658 -0.000235 0.000013 8 H -0.000179 -0.001366 0.001637 -0.014488 -0.000118 -0.000062 9 H 0.004905 -0.042683 0.000493 0.002910 0.000001 0.000025 10 H -0.042683 0.004905 0.002911 0.000493 0.000001 -0.000343 11 H -0.001365 -0.000179 -0.014497 0.001639 -0.000118 -0.000546 12 H -0.000175 0.000015 0.000657 0.000524 -0.000235 -0.000176 13 H 0.627257 -0.012254 -0.006422 0.000642 -0.000011 0.008621 14 H -0.012254 0.627260 0.000641 -0.006427 -0.000011 -0.000586 15 C -0.006422 0.000641 4.932047 0.471468 -0.053347 0.367978 16 C 0.000642 -0.006427 0.471468 4.931966 -0.053333 -0.040672 17 C -0.000011 -0.000011 -0.053347 -0.053333 4.669273 0.005552 18 H 0.008621 -0.000586 0.367978 -0.040672 0.005552 0.562689 19 H -0.000586 0.008625 -0.040677 0.367985 0.005553 -0.001619 20 H 0.000000 0.000000 0.004161 0.004156 0.355661 0.000066 21 H -0.000003 -0.000003 0.003746 0.003751 0.361529 -0.000345 22 O 0.000186 -0.000005 0.226604 -0.036308 0.250649 -0.034815 23 O -0.000005 0.000186 -0.036315 0.226616 0.250628 0.002058 19 20 21 22 23 1 C 0.000168 0.000462 -0.000763 0.002951 0.003095 2 C -0.034821 -0.000134 0.001403 -0.000165 -0.032968 3 C -0.002549 0.000005 -0.000039 0.000257 0.000865 4 C 0.000143 0.000005 -0.000039 0.000866 0.000257 5 C 0.002269 -0.000134 0.001404 -0.032976 -0.000167 6 C 0.001386 0.000462 -0.000765 0.003097 0.002958 7 H -0.000176 -0.000005 0.001128 -0.000046 0.000093 8 H -0.000544 0.000001 -0.000006 -0.000020 0.001670 9 H -0.000343 0.000000 0.000002 -0.000001 -0.000042 10 H 0.000025 0.000000 0.000002 -0.000042 -0.000001 11 H -0.000062 0.000001 -0.000006 0.001670 -0.000020 12 H 0.000013 -0.000005 0.001128 0.000094 -0.000046 13 H -0.000586 0.000000 -0.000003 0.000186 -0.000005 14 H 0.008625 0.000000 -0.000003 -0.000005 0.000186 15 C -0.040677 0.004161 0.003746 0.226604 -0.036315 16 C 0.367985 0.004156 0.003751 -0.036308 0.226616 17 C 0.005553 0.355661 0.361529 0.250649 0.250628 18 H -0.001619 0.000066 -0.000345 -0.034815 0.002058 19 H 0.562659 0.000066 -0.000345 0.002058 -0.034811 20 H 0.000066 0.620076 -0.059680 -0.037540 -0.037536 21 H -0.000345 -0.059680 0.626106 -0.044664 -0.044663 22 O 0.002058 -0.037540 -0.044664 8.234612 -0.040876 23 O -0.034811 -0.037536 -0.044663 -0.040876 8.234583 Mulliken charges: 1 1 C -0.105802 2 C -0.157512 3 C -0.269653 4 C -0.269633 5 C -0.157485 6 C -0.105830 7 H 0.121511 8 H 0.128115 9 H 0.144885 10 H 0.144885 11 H 0.128122 12 H 0.121511 13 H 0.126030 14 H 0.126029 15 C 0.087800 16 C 0.087866 17 C 0.208124 18 H 0.165568 19 H 0.165583 20 H 0.149913 21 H 0.151121 22 O -0.495587 23 O -0.495560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015710 2 C -0.029397 3 C 0.001261 4 C 0.001281 5 C -0.029363 6 C 0.015681 15 C 0.253368 16 C 0.253449 17 C 0.509158 22 O -0.495587 23 O -0.495560 APT charges: 1 1 C -0.497368 2 C -0.482131 3 C -0.945916 4 C -0.945913 5 C -0.482214 6 C -0.497421 7 H 0.489240 8 H 0.466495 9 H 0.558116 10 H 0.558129 11 H 0.466513 12 H 0.489238 13 H 0.407831 14 H 0.407801 15 C -0.353896 16 C -0.353718 17 C -0.524127 18 H 0.483322 19 H 0.483234 20 H 0.634404 21 H 0.304392 22 O -0.333026 23 O -0.332985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008127 2 C -0.015637 3 C 0.020001 4 C 0.020046 5 C -0.015701 6 C -0.008183 15 C 0.129426 16 C 0.129516 17 C 0.414669 22 O -0.333026 23 O -0.332985 Electronic spatial extent (au): = 1410.9077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= -0.0001 Z= -0.6644 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6263 YY= -66.2825 ZZ= -62.7783 XY= 0.0008 XZ= -3.8728 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0639 YY= -1.7201 ZZ= 1.7840 XY= 0.0008 XZ= -3.8728 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3712 YYY= 0.0009 ZZZ= -3.1516 XYY= 4.3866 XXY= -0.0027 XXZ= 2.3031 XZZ= -9.8000 YZZ= -0.0008 YYZ= -2.9593 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7174 YYYY= -455.1756 ZZZZ= -374.2020 XXXY= 0.0116 XXXZ= -9.5927 YYYX= -0.0017 YYYZ= -0.0002 ZZZX= -10.5829 ZZZY= -0.0004 XXYY= -266.3819 XXZZ= -239.5901 YYZZ= -133.2983 XXYZ= -0.0013 YYXZ= -2.6206 ZZXY= -0.0013 N-N= 6.586017691195D+02 E-N=-2.482272765552D+03 KE= 4.957891753262D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027134 2 O -19.163893 29.027146 3 O -10.286453 15.889738 4 O -10.242679 15.882573 5 O -10.242143 15.893709 6 O -10.187136 15.884122 7 O -10.187123 15.886903 8 O -10.186832 15.885209 9 O -10.186667 15.891336 10 O -10.168971 15.876889 11 O -10.168463 15.886272 12 O -1.082297 2.281181 13 O -0.993382 2.765547 14 O -0.837186 1.387785 15 O -0.757767 1.701612 16 O -0.738126 1.479140 17 O -0.733939 1.508647 18 O -0.638593 1.878903 19 O -0.608253 1.657895 20 O -0.605050 1.474784 21 O -0.588934 1.404261 22 O -0.528063 1.220354 23 O -0.500994 1.094675 24 O -0.491870 1.131597 25 O -0.473671 1.379773 26 O -0.455838 1.073649 27 O -0.443102 1.579220 28 O -0.425373 1.499294 29 O -0.410446 1.463098 30 O -0.399149 1.225068 31 O -0.392706 1.412686 32 O -0.383720 1.619082 33 O -0.360427 1.478154 34 O -0.355793 1.406888 35 O -0.342288 2.175557 36 O -0.331813 1.831700 37 O -0.323118 1.599838 38 O -0.319420 1.390317 39 O -0.273363 1.543096 40 O -0.198842 1.477073 41 O -0.186871 1.722682 42 V 0.005922 1.530654 43 V 0.019086 1.559288 44 V 0.078065 0.905413 45 V 0.101097 1.301768 46 V 0.106980 1.765992 47 V 0.113316 0.960049 48 V 0.129694 1.412920 49 V 0.136534 1.020807 50 V 0.141431 1.650348 51 V 0.145590 1.326938 52 V 0.165781 1.506649 53 V 0.171158 1.266009 54 V 0.177468 2.081426 55 V 0.186052 1.325536 56 V 0.194000 1.257326 57 V 0.201055 1.189914 58 V 0.204904 1.858145 59 V 0.242638 1.294906 60 V 0.243552 1.344108 61 V 0.246198 1.479782 62 V 0.309023 1.659797 63 V 0.313264 1.479067 64 V 0.327756 1.969965 65 V 0.360814 2.360460 66 V 0.434723 1.985465 67 V 0.467527 1.773521 68 V 0.477457 1.914305 69 V 0.497658 1.772910 70 V 0.506197 2.037423 71 V 0.524936 2.185333 72 V 0.535788 2.539177 73 V 0.537514 1.838448 74 V 0.567292 1.920588 75 V 0.568557 2.043437 76 V 0.577410 1.970538 77 V 0.583406 2.334060 78 V 0.604428 2.045838 79 V 0.641438 2.022147 80 V 0.652263 2.614637 81 V 0.659455 2.489525 82 V 0.688211 2.482695 83 V 0.702199 2.264552 84 V 0.726630 2.406869 85 V 0.744895 2.523278 86 V 0.774369 2.631521 87 V 0.775930 2.353637 88 V 0.801073 2.692948 89 V 0.816235 2.476456 90 V 0.837227 2.554530 91 V 0.837939 2.585428 92 V 0.848575 2.554708 93 V 0.848754 2.770647 94 V 0.863244 2.746236 95 V 0.864892 2.527223 96 V 0.880521 2.371491 97 V 0.884233 2.798415 98 V 0.892379 2.699326 99 V 0.893256 2.452113 100 V 0.907806 2.747530 101 V 0.938232 2.572405 102 V 0.944835 2.524190 103 V 0.954401 2.755063 104 V 0.962552 2.530349 105 V 0.982529 2.441277 106 V 1.029861 2.690086 107 V 1.064480 2.450876 108 V 1.086272 2.994257 109 V 1.122029 2.877439 110 V 1.144918 2.503157 111 V 1.147199 2.553904 112 V 1.196584 2.585964 113 V 1.224676 2.451391 114 V 1.231777 2.876353 115 V 1.245465 2.478775 116 V 1.297364 2.511315 117 V 1.344871 2.607459 118 V 1.374650 3.124261 119 V 1.431250 2.578076 120 V 1.440136 2.656626 121 V 1.463594 2.576176 122 V 1.476344 2.705665 123 V 1.480455 2.654407 124 V 1.543885 2.793750 125 V 1.580742 2.915829 126 V 1.633092 2.802668 127 V 1.652823 2.866648 128 V 1.657437 2.802539 129 V 1.710522 2.860731 130 V 1.726755 2.975203 131 V 1.756262 2.871060 132 V 1.763779 3.101101 133 V 1.787091 3.000138 134 V 1.854109 3.079384 135 V 1.867166 3.244005 136 V 1.890489 3.359172 137 V 1.904266 3.244842 138 V 1.937037 3.850802 139 V 1.971136 3.351430 140 V 1.985203 3.390093 141 V 1.994307 3.627081 142 V 2.017003 3.348519 143 V 2.027804 3.710318 144 V 2.029055 3.573589 145 V 2.070539 3.515280 146 V 2.094935 3.415769 147 V 2.120227 3.509909 148 V 2.152090 3.660013 149 V 2.172370 3.668712 150 V 2.198717 3.524775 151 V 2.241620 3.550279 152 V 2.248910 3.642933 153 V 2.288186 3.667164 154 V 2.297488 3.636233 155 V 2.319327 3.622424 156 V 2.328100 3.671473 157 V 2.367123 3.732909 158 V 2.406998 3.698387 159 V 2.410539 3.830584 160 V 2.447997 3.862669 161 V 2.458527 3.838778 162 V 2.462220 3.861165 163 V 2.515070 3.921233 164 V 2.548438 4.010643 165 V 2.594692 4.321024 166 V 2.632893 4.380294 167 V 2.658518 4.255606 168 V 2.685540 4.264941 169 V 2.695465 4.394580 170 V 2.700898 4.328681 171 V 2.735157 4.248710 172 V 2.755496 4.280732 173 V 2.839758 4.447261 174 V 2.853321 4.627132 175 V 2.869591 4.634594 176 V 2.939307 4.756096 177 V 3.125320 4.954294 178 V 3.132990 4.821416 179 V 4.015974 10.859584 180 V 4.118446 10.602736 181 V 4.151375 10.153225 182 V 4.247216 10.260243 183 V 4.287189 10.375148 184 V 4.390008 10.568953 185 V 4.421291 10.507530 186 V 4.464744 10.424781 187 V 4.521896 10.546705 188 V 4.645705 10.712680 189 V 4.892686 11.636577 Total kinetic energy from orbitals= 4.957891753262D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 -0.005 173.590 16.432 0.006 165.689 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 0.004953651 0.015274720 0.013719389 2 6 -0.011011281 0.001641039 -0.018293155 3 6 0.014056174 -0.008917064 -0.000097975 4 6 0.014047795 0.008926940 -0.000092941 5 6 -0.011012376 -0.001641778 -0.018288331 6 6 0.004969660 -0.015264637 0.013708769 7 1 -0.001479174 -0.000387186 -0.000142827 8 1 0.001651775 -0.000158147 0.003612319 9 1 -0.005671799 0.002515366 -0.003758781 10 1 -0.005674408 -0.002514948 -0.003751506 11 1 0.001653243 0.000147655 0.003609880 12 1 -0.001481599 0.000387207 -0.000140006 13 1 -0.000771872 0.000220418 0.004945452 14 1 -0.000767906 -0.000223882 0.004950339 15 6 -0.004295170 0.014655329 0.020470176 16 6 -0.004292785 -0.014653922 0.020493138 17 6 0.022877648 0.000002927 -0.021293038 18 1 -0.000347880 -0.003917058 -0.011747990 19 1 -0.000357842 0.003913075 -0.011771893 20 1 -0.000563005 -0.000000964 0.007629101 21 1 -0.008499644 -0.000000984 -0.002825482 22 8 -0.003984747 -0.018077632 -0.000470399 23 8 -0.003998457 0.018073524 -0.000464240 ------------------------------------------------------------------- Cartesian Forces: Max 0.022877648 RMS 0.009300784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478711 RMS 0.003591872 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00022 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02904 0.03345 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05194 0.05538 0.07204 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10978 0.11818 Eigenvalues --- 0.11896 0.12701 0.14578 0.18653 0.19124 Eigenvalues --- 0.23561 0.25504 0.25894 0.26150 0.28652 Eigenvalues --- 0.29814 0.29993 0.30413 0.31516 0.31911 Eigenvalues --- 0.32177 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38792 0.39130 Eigenvalues --- 0.41549 0.41730 0.43889 Eigenvectors required to have negative eigenvalues: R15 R6 D69 D67 D73 1 0.55203 0.55181 0.18628 -0.18626 0.14233 D76 R17 D47 D1 D48 1 -0.14229 -0.13193 0.12184 -0.12182 0.12042 RFO step: Lambda0=4.226015406D-03 Lambda=-1.19665118D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930590 RMS(Int)= 0.00049740 Iteration 2 RMS(Cart)= 0.00048933 RMS(Int)= 0.00016106 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.01194 0.00000 -0.00446 -0.00460 2.61892 R2 2.66066 -0.01157 0.00000 0.00278 0.00249 2.66314 R3 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.85366 0.00362 0.00000 0.00565 0.00561 2.85926 R5 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R6 4.04824 0.00083 0.00000 0.18354 0.18366 4.23190 R7 2.91503 0.00339 0.00000 0.01878 0.01866 2.93369 R8 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R9 2.08944 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R10 2.85371 0.00360 0.00000 0.00561 0.00557 2.85928 R11 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R12 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R13 2.62359 0.01193 0.00000 -0.00450 -0.00464 2.61895 R14 2.05835 -0.00043 0.00000 -0.00076 -0.00076 2.05759 R15 4.04753 0.00082 0.00000 0.18366 0.18378 4.23131 R16 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R17 2.64437 0.00249 0.00000 -0.02289 -0.02273 2.62163 R18 2.02817 0.00529 0.00000 0.00884 0.00884 2.03701 R19 2.66733 -0.00893 0.00000 -0.03080 -0.03088 2.63645 R20 2.02810 0.00530 0.00000 0.00888 0.00888 2.03698 R21 2.66722 -0.00892 0.00000 -0.03076 -0.03084 2.63638 R22 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07563 R23 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R24 2.74587 -0.01547 0.00000 -0.04368 -0.04348 2.70239 R25 2.74592 -0.01548 0.00000 -0.04370 -0.04350 2.70242 A1 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06506 A2 2.10992 -0.00011 0.00000 -0.00752 -0.00760 2.10232 A3 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09468 A4 2.09447 0.00006 0.00000 0.00587 0.00602 2.10049 A5 2.09658 -0.00076 0.00000 -0.00754 -0.00769 2.08889 A6 1.70227 0.00252 0.00000 0.00319 0.00320 1.70547 A7 2.01605 -0.00078 0.00000 0.00428 0.00426 2.02032 A8 1.66228 0.00102 0.00000 -0.01267 -0.01283 1.64945 A9 1.71221 0.00001 0.00000 0.00311 0.00330 1.71551 A10 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A11 1.87868 0.00170 0.00000 0.00323 0.00329 1.88196 A12 1.93899 -0.00149 0.00000 -0.00837 -0.00829 1.93070 A13 1.90599 0.00023 0.00000 -0.00329 -0.00315 1.90285 A14 1.92718 0.00171 0.00000 0.00916 0.00915 1.93633 A15 1.83857 -0.00054 0.00000 -0.00059 -0.00062 1.83795 A16 1.96887 -0.00150 0.00000 -0.00030 -0.00050 1.96837 A17 1.90600 0.00023 0.00000 -0.00329 -0.00315 1.90285 A18 1.92720 0.00171 0.00000 0.00915 0.00914 1.93633 A19 1.87873 0.00169 0.00000 0.00319 0.00325 1.88198 A20 1.93897 -0.00149 0.00000 -0.00836 -0.00828 1.93069 A21 1.83852 -0.00054 0.00000 -0.00055 -0.00058 1.83794 A22 2.09440 0.00006 0.00000 0.00590 0.00605 2.10045 A23 2.01606 -0.00079 0.00000 0.00427 0.00425 2.02031 A24 1.66242 0.00102 0.00000 -0.01270 -0.01286 1.64956 A25 2.09653 -0.00077 0.00000 -0.00753 -0.00767 2.08886 A26 1.70240 0.00252 0.00000 0.00317 0.00318 1.70558 A27 1.71223 0.00002 0.00000 0.00308 0.00327 1.71550 A28 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06503 A29 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A30 2.10992 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A31 1.88260 -0.00061 0.00000 -0.00885 -0.00863 1.87397 A32 1.53368 0.00225 0.00000 0.00111 0.00028 1.53396 A33 1.77891 0.00558 0.00000 0.01672 0.01663 1.79555 A34 2.29931 -0.00319 0.00000 -0.03804 -0.03812 2.26119 A35 1.90617 -0.00307 0.00000 -0.00136 -0.00144 1.90472 A36 1.94721 0.00302 0.00000 0.03840 0.03853 1.98574 A37 1.88248 -0.00062 0.00000 -0.00885 -0.00864 1.87385 A38 1.53317 0.00226 0.00000 0.00128 0.00044 1.53362 A39 1.77881 0.00559 0.00000 0.01676 0.01668 1.79549 A40 2.29956 -0.00319 0.00000 -0.03813 -0.03822 2.26134 A41 1.90623 -0.00306 0.00000 -0.00136 -0.00145 1.90478 A42 1.94731 0.00302 0.00000 0.03837 0.03850 1.98582 A43 2.03078 -0.00764 0.00000 -0.07379 -0.07371 1.95707 A44 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A45 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A46 1.89743 0.00171 0.00000 0.01534 0.01504 1.91247 A47 1.89739 0.00171 0.00000 0.01535 0.01504 1.91244 A48 1.85871 0.00364 0.00000 0.01217 0.01207 1.87079 A49 1.86976 0.00120 0.00000 -0.00280 -0.00281 1.86696 A50 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86695 D1 0.61843 0.00354 0.00000 -0.01819 -0.01816 0.60026 D2 -2.95047 -0.00061 0.00000 -0.01022 -0.01017 -2.96064 D3 -1.13618 0.00078 0.00000 -0.00662 -0.00642 -1.14259 D4 -2.71455 0.00202 0.00000 -0.04611 -0.04613 -2.76067 D5 -0.00026 -0.00214 0.00000 -0.03814 -0.03814 -0.03839 D6 1.81404 -0.00074 0.00000 -0.03454 -0.03438 1.77965 D7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D8 2.95173 -0.00154 0.00000 -0.02835 -0.02848 2.92325 D9 -2.95163 0.00154 0.00000 0.02832 0.02845 -2.92318 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D11 -0.58844 -0.00301 0.00000 0.01890 0.01882 -0.56962 D12 1.51545 -0.00251 0.00000 0.01679 0.01680 1.53225 D13 -2.76321 -0.00297 0.00000 0.01351 0.01355 -2.74966 D14 2.96158 0.00097 0.00000 0.01410 0.01398 2.97556 D15 -1.21771 0.00147 0.00000 0.01199 0.01195 -1.20576 D16 0.78681 0.00101 0.00000 0.00871 0.00870 0.79552 D17 1.18881 0.00059 0.00000 0.01619 0.01599 1.20480 D18 -2.99048 0.00109 0.00000 0.01408 0.01396 -2.97652 D19 -0.98595 0.00062 0.00000 0.01080 0.01071 -0.97524 D20 0.99931 -0.00063 0.00000 -0.00378 -0.00367 0.99564 D21 -2.95431 -0.00331 0.00000 -0.04671 -0.04666 -3.00097 D22 -1.00654 0.00050 0.00000 -0.00647 -0.00623 -1.01277 D23 -1.11678 -0.00138 0.00000 -0.00774 -0.00774 -1.12452 D24 1.21278 -0.00406 0.00000 -0.05067 -0.05074 1.16205 D25 -3.12263 -0.00025 0.00000 -0.01042 -0.01030 -3.13294 D26 3.12893 -0.00079 0.00000 -0.01006 -0.01004 3.11889 D27 -0.82469 -0.00347 0.00000 -0.05299 -0.05304 -0.87773 D28 1.12308 0.00034 0.00000 -0.01275 -0.01260 1.11048 D29 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D30 2.08814 0.00132 0.00000 0.00161 0.00165 2.08978 D31 -2.18130 0.00176 0.00000 0.00419 0.00426 -2.17705 D32 -2.08831 -0.00132 0.00000 -0.00160 -0.00164 -2.08994 D33 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D34 2.01369 0.00044 0.00000 0.00256 0.00260 2.01629 D35 2.18109 -0.00176 0.00000 -0.00414 -0.00422 2.17688 D36 -2.01384 -0.00044 0.00000 -0.00256 -0.00260 -2.01644 D37 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00008 D38 0.58864 0.00301 0.00000 -0.01893 -0.01885 0.56979 D39 -2.96170 -0.00097 0.00000 -0.01405 -0.01393 -2.97563 D40 -1.18884 -0.00059 0.00000 -0.01619 -0.01598 -1.20482 D41 -1.51529 0.00251 0.00000 -0.01680 -0.01680 -1.53209 D42 1.21755 -0.00147 0.00000 -0.01191 -0.01188 1.20568 D43 2.99042 -0.00109 0.00000 -0.01405 -0.01394 2.97648 D44 2.76340 0.00297 0.00000 -0.01354 -0.01358 2.74982 D45 -0.78694 -0.00101 0.00000 -0.00865 -0.00865 -0.79559 D46 0.98592 -0.00062 0.00000 -0.01079 -0.01071 0.97521 D47 -0.61856 -0.00355 0.00000 0.01820 0.01817 -0.60040 D48 2.71443 -0.00202 0.00000 0.04614 0.04616 2.76058 D49 2.95066 0.00061 0.00000 0.01014 0.01009 2.96075 D50 0.00046 0.00214 0.00000 0.03809 0.03809 0.03855 D51 1.13627 -0.00079 0.00000 0.00658 0.00638 1.14265 D52 -1.81393 0.00074 0.00000 0.03453 0.03437 -1.77956 D53 1.11676 0.00138 0.00000 0.00775 0.00776 1.12452 D54 -1.21277 0.00406 0.00000 0.05067 0.05073 -1.16204 D55 3.12264 0.00025 0.00000 0.01042 0.01030 3.13294 D56 -0.99931 0.00063 0.00000 0.00378 0.00367 -0.99564 D57 2.95435 0.00331 0.00000 0.04669 0.04664 3.00099 D58 1.00657 -0.00050 0.00000 0.00645 0.00621 1.01278 D59 -3.12891 0.00079 0.00000 0.01005 0.01004 -3.11888 D60 0.82474 0.00347 0.00000 0.05297 0.05301 0.87775 D61 -1.12304 -0.00034 0.00000 0.01272 0.01258 -1.11046 D62 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D63 -1.80765 -0.00091 0.00000 0.02781 0.02748 -1.78016 D64 1.91994 0.00473 0.00000 0.01445 0.01440 1.93434 D65 1.80837 0.00090 0.00000 -0.02804 -0.02771 1.78066 D66 0.00072 -0.00001 0.00000 -0.00022 -0.00022 0.00050 D67 -2.55487 0.00563 0.00000 -0.01358 -0.01330 -2.56818 D68 -1.92009 -0.00473 0.00000 -0.01441 -0.01436 -1.93445 D69 2.55545 -0.00564 0.00000 0.01341 0.01313 2.56858 D70 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00010 D71 -1.89173 -0.00060 0.00000 -0.01096 -0.01104 -1.90277 D72 0.09675 0.00019 0.00000 -0.01352 -0.01342 0.08333 D73 2.77795 -0.00602 0.00000 -0.02771 -0.02780 2.75016 D74 1.89181 0.00059 0.00000 0.01091 0.01099 1.90279 D75 -0.09652 -0.00019 0.00000 0.01345 0.01335 -0.08316 D76 -2.77846 0.00602 0.00000 0.02784 0.02793 -2.75052 D77 -2.17576 -0.00393 0.00000 -0.01699 -0.01726 -2.19302 D78 1.88870 0.00396 0.00000 0.05228 0.05250 1.94119 D79 -0.15290 -0.00084 0.00000 0.02011 0.02012 -0.13278 D80 2.17568 0.00393 0.00000 0.01701 0.01728 2.19297 D81 -1.88880 -0.00396 0.00000 -0.05225 -0.05247 -1.94128 D82 0.15281 0.00084 0.00000 -0.02009 -0.02010 0.13272 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.191020 0.001800 NO RMS Displacement 0.039262 0.001200 NO Predicted change in Energy=-3.998538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.240927 1.157551 0.033147 2 6 0 2.616476 0.500288 -1.127719 3 6 0 3.682603 1.086330 -2.027311 4 6 0 3.682470 2.638772 -2.027116 5 6 0 2.616150 3.224404 -1.127464 6 6 0 2.240790 2.566827 0.033307 7 1 0 1.764172 0.613629 0.844623 8 1 0 2.464851 -0.574640 -1.211896 9 1 0 4.661024 0.727120 -1.669282 10 1 0 4.660799 2.998069 -1.668927 11 1 0 2.464398 4.299341 -1.211343 12 1 0 1.763946 3.110481 0.844907 13 1 0 3.585320 3.032199 -3.050080 14 1 0 3.585440 0.693144 -3.050368 15 6 0 0.911606 2.556132 -2.416483 16 6 0 0.911613 1.168824 -2.416723 17 6 0 -0.857602 1.862214 -1.173742 18 1 0 1.263757 3.242738 -3.169154 19 1 0 1.264099 0.482363 -3.169348 20 1 0 -1.909496 1.862192 -1.489886 21 1 0 -0.754305 1.862052 -0.081789 22 8 0 -0.205346 3.013270 -1.716566 23 8 0 -0.205210 0.711366 -1.716885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385872 0.000000 3 C 2.515748 1.513056 0.000000 4 C 2.918346 2.553110 1.552442 0.000000 5 C 2.399935 2.724116 2.553116 1.513068 0.000000 6 C 1.409276 2.399938 2.918363 2.515742 1.385890 7 H 1.087033 2.151605 3.485947 4.003493 3.380997 8 H 2.144938 1.088828 2.215094 3.531741 3.802992 9 H 2.990051 2.127186 1.102055 2.177161 3.272843 10 H 3.484299 3.272778 2.177166 1.102053 2.127205 11 H 3.386671 3.803015 3.531751 2.215101 1.088832 12 H 2.168041 3.381001 4.003507 3.485937 2.151622 13 H 3.850713 3.323358 2.200438 1.100308 2.161639 14 H 3.395800 2.161635 1.100310 2.200439 3.323306 15 C 3.118302 2.965466 3.160727 2.799307 2.239113 16 C 2.787305 2.239426 2.799435 3.160726 2.965307 17 C 3.399120 3.731780 4.684446 4.684394 3.731576 18 H 3.944312 3.676729 3.435799 2.742115 2.449041 19 H 3.415559 2.448977 2.741931 3.435595 3.676427 20 H 4.476847 4.740292 5.671186 5.671135 4.740089 21 H 3.079115 3.782927 4.906420 4.906380 3.782778 22 O 3.534040 3.824199 4.350380 3.918137 2.890062 23 O 3.040605 2.890256 3.918170 4.350310 3.823984 6 7 8 9 10 6 C 0.000000 7 H 2.168036 0.000000 8 H 3.386672 2.476329 0.000000 9 H 3.484374 3.837233 2.593638 0.000000 10 H 2.989986 4.515965 4.218449 2.270949 0.000000 11 H 2.144938 4.278059 4.873981 4.218488 2.593622 12 H 1.087030 2.496853 4.278063 4.516040 3.837154 13 H 3.395822 4.933029 4.200436 2.894328 1.750829 14 H 3.850691 4.300500 2.498594 1.750839 2.894384 15 C 2.787169 3.890373 3.696665 4.238129 3.848454 16 C 3.118296 3.416355 2.627513 3.848618 4.238129 17 C 3.399041 3.536448 4.120486 5.655903 5.655805 18 H 3.415729 4.824214 4.454869 4.485463 3.721618 19 H 3.944098 4.047131 2.527979 3.721452 4.485266 20 H 4.476772 4.528209 5.015011 6.670255 6.670161 21 H 3.079050 2.959650 4.192562 5.756214 5.756118 22 O 3.040550 4.024546 4.500860 5.376827 4.866402 23 O 3.533953 3.232544 3.006335 4.866493 5.376743 11 12 13 14 15 11 H 0.000000 12 H 2.476324 0.000000 13 H 2.498614 4.300518 0.000000 14 H 4.200406 4.933004 2.339056 0.000000 15 C 2.627223 3.416204 2.788698 3.319929 0.000000 16 C 3.696515 3.890339 3.319943 2.788751 1.387308 17 C 4.120277 3.536330 4.962768 4.962769 2.270688 18 H 2.528037 4.047267 2.334129 3.450327 1.077939 19 H 4.454640 4.824012 3.450211 2.333925 2.234184 20 H 5.014800 4.528097 5.830619 5.830617 3.049385 21 H 4.192412 2.959549 5.386311 5.386298 2.950899 22 O 3.006120 3.232446 4.018428 4.640266 1.395148 23 O 4.500661 4.024439 4.640237 4.018400 2.267130 16 17 18 19 20 16 C 0.000000 17 C 2.270664 0.000000 18 H 2.234117 3.222993 0.000000 19 H 1.077924 3.223050 2.760375 0.000000 20 H 3.049334 1.098374 3.846477 3.846586 0.000000 21 H 2.950893 1.096829 3.938362 3.938340 1.821319 22 O 2.267112 1.430045 2.078685 3.267313 2.068935 23 O 1.395111 1.430060 3.267231 2.078693 2.068941 21 22 23 21 H 0.000000 22 O 2.073441 0.000000 23 O 2.073433 2.301904 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700367 -0.704760 1.465507 2 6 0 1.042411 -1.362080 0.294364 3 6 0 2.082273 -0.776097 -0.635500 4 6 0 2.082172 0.776346 -0.635370 5 6 0 1.042139 1.362035 0.294508 6 6 0 0.700257 0.704516 1.465609 7 1 0 0.247104 -1.248638 2.290365 8 1 0 0.888413 -2.437009 0.214623 9 1 0 3.070567 -1.135309 -0.305702 10 1 0 3.070391 1.135640 -0.305441 11 1 0 0.888058 2.436972 0.214975 12 1 0 0.246928 1.248214 2.290544 13 1 0 1.955691 1.169730 -1.655139 14 1 0 1.955763 -1.169326 -1.655328 15 6 0 -0.698733 0.693739 -0.944997 16 6 0 -0.698756 -0.693570 -0.945177 17 6 0 -2.431533 -0.000094 0.348070 18 1 0 -0.368330 1.380305 -1.707502 19 1 0 -0.368040 -1.380070 -1.707584 20 1 0 -3.492071 -0.000110 0.062266 21 1 0 -2.296919 -0.000209 1.436607 22 8 0 -1.795115 1.150927 -0.213313 23 8 0 -1.795028 -1.150977 -0.213533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376316 1.0404379 0.9659730 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 653.9149953410 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000023 -0.013848 0.000008 Ang= 1.59 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) = -500.489123871 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.002922981 0.004713578 0.004939337 2 6 -0.004620513 0.000727106 -0.006819061 3 6 0.004726239 -0.002878730 0.000222615 4 6 0.004723901 0.002882020 0.000222455 5 6 -0.004619413 -0.000725645 -0.006816340 6 6 0.002928035 -0.004711013 0.004936985 7 1 -0.000908193 -0.000056687 -0.000293272 8 1 0.000907700 -0.000173358 0.001928898 9 1 -0.001479536 0.000605584 -0.001114962 10 1 -0.001480456 -0.000605813 -0.001112219 11 1 0.000907416 0.000170242 0.001927044 12 1 -0.000909088 0.000056633 -0.000292605 13 1 -0.000435738 0.000033680 0.001380984 14 1 -0.000434340 -0.000034782 0.001382264 15 6 -0.000440539 0.006642228 0.006950378 16 6 -0.000429648 -0.006644936 0.006962601 17 6 0.005963024 0.000001011 -0.006584202 18 1 -0.000150717 -0.002435334 -0.004627043 19 1 -0.000159889 0.002435569 -0.004637557 20 1 -0.000466022 -0.000000339 0.002489780 21 1 -0.002965150 -0.000000088 -0.000670736 22 8 -0.001788168 -0.004430787 -0.000187839 23 8 -0.001791886 0.004429860 -0.000187505 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962601 RMS 0.003211576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003897589 RMS 0.001174948 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00022 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02882 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07202 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09549 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18649 0.19103 Eigenvalues --- 0.23559 0.25517 0.25893 0.26143 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31516 0.31911 Eigenvalues --- 0.32139 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38792 0.39128 Eigenvalues --- 0.41546 0.41746 0.43869 Eigenvectors required to have negative eigenvalues: R15 R6 D69 D67 D73 1 0.55917 0.55900 0.17954 -0.17952 0.14570 D76 R17 D47 D1 D48 1 -0.14569 -0.12718 0.11962 -0.11960 0.11607 RFO step: Lambda0=5.929583610D-04 Lambda=-2.36790025D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505927 RMS(Int)= 0.00048852 Iteration 2 RMS(Cart)= 0.00053790 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61892 0.00390 0.00000 -0.00447 -0.00451 2.61441 R2 2.66314 -0.00349 0.00000 0.00357 0.00347 2.66662 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.85926 0.00122 0.00000 0.00298 0.00298 2.86224 R5 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R6 4.23190 0.00084 0.00000 0.11026 0.11029 4.34220 R7 2.93369 0.00109 0.00000 0.01023 0.01022 2.94391 R8 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R9 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R10 2.85928 0.00121 0.00000 0.00295 0.00295 2.86223 R11 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R12 2.07928 -0.00123 0.00000 -0.00382 -0.00382 2.07546 R13 2.61895 0.00389 0.00000 -0.00452 -0.00457 2.61439 R14 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R15 4.23131 0.00084 0.00000 0.11099 0.11102 4.34233 R16 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R17 2.62163 0.00190 0.00000 -0.00997 -0.00990 2.61173 R18 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R19 2.63645 -0.00146 0.00000 -0.01143 -0.01145 2.62500 R20 2.03698 0.00163 0.00000 0.00461 0.00461 2.04159 R21 2.63638 -0.00146 0.00000 -0.01134 -0.01136 2.62502 R22 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R23 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 R24 2.70239 -0.00359 0.00000 -0.01186 -0.01182 2.69057 R25 2.70242 -0.00359 0.00000 -0.01191 -0.01186 2.69056 A1 2.06506 -0.00011 0.00000 0.00316 0.00310 2.06815 A2 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A3 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A4 2.10049 -0.00011 0.00000 0.00310 0.00316 2.10365 A5 2.08889 -0.00032 0.00000 -0.00972 -0.00982 2.07907 A6 1.70547 0.00112 0.00000 0.00247 0.00250 1.70797 A7 2.02032 -0.00020 0.00000 0.00405 0.00408 2.02440 A8 1.64945 0.00032 0.00000 -0.00907 -0.00916 1.64029 A9 1.71551 0.00007 0.00000 0.01328 0.01336 1.72887 A10 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A11 1.88196 0.00060 0.00000 0.00303 0.00306 1.88502 A12 1.93070 -0.00058 0.00000 -0.00582 -0.00579 1.92490 A13 1.90285 0.00005 0.00000 0.00066 0.00069 1.90354 A14 1.93633 0.00054 0.00000 0.00174 0.00174 1.93808 A15 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A16 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A17 1.90285 0.00005 0.00000 0.00064 0.00068 1.90353 A18 1.93633 0.00054 0.00000 0.00174 0.00174 1.93808 A19 1.88198 0.00060 0.00000 0.00302 0.00304 1.88501 A20 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92491 A21 1.83794 -0.00013 0.00000 0.00030 0.00029 1.83823 A22 2.10045 -0.00010 0.00000 0.00315 0.00321 2.10366 A23 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02441 A24 1.64956 0.00032 0.00000 -0.00919 -0.00927 1.64029 A25 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A26 1.70558 0.00112 0.00000 0.00234 0.00236 1.70795 A27 1.71550 0.00007 0.00000 0.01325 0.01334 1.72884 A28 2.06503 -0.00011 0.00000 0.00319 0.00313 2.06816 A29 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A30 2.10233 -0.00008 0.00000 -0.00573 -0.00590 2.09643 A31 1.87397 -0.00033 0.00000 -0.00530 -0.00523 1.86873 A32 1.53396 0.00094 0.00000 0.00996 0.00960 1.54356 A33 1.79555 0.00236 0.00000 0.01202 0.01202 1.80756 A34 2.26119 -0.00151 0.00000 -0.03777 -0.03774 2.22345 A35 1.90472 -0.00104 0.00000 0.00232 0.00219 1.90691 A36 1.98574 0.00117 0.00000 0.02808 0.02802 2.01376 A37 1.87385 -0.00034 0.00000 -0.00513 -0.00505 1.86879 A38 1.53362 0.00095 0.00000 0.01033 0.00997 1.54358 A39 1.79549 0.00236 0.00000 0.01209 0.01209 1.80758 A40 2.26134 -0.00151 0.00000 -0.03796 -0.03792 2.22342 A41 1.90478 -0.00104 0.00000 0.00225 0.00211 1.90689 A42 1.98582 0.00117 0.00000 0.02800 0.02793 2.01375 A43 1.95707 -0.00267 0.00000 -0.03496 -0.03495 1.92212 A44 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A45 1.90452 0.00032 0.00000 0.00996 0.00991 1.91442 A46 1.91247 0.00062 0.00000 0.00441 0.00445 1.91691 A47 1.91244 0.00062 0.00000 0.00444 0.00448 1.91692 A48 1.87079 0.00096 0.00000 0.00815 0.00776 1.87854 A49 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A50 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 D1 0.60026 0.00134 0.00000 -0.01193 -0.01192 0.58834 D2 -2.96064 -0.00040 0.00000 -0.01798 -0.01791 -2.97856 D3 -1.14259 0.00029 0.00000 -0.00347 -0.00338 -1.14598 D4 -2.76067 0.00062 0.00000 -0.04241 -0.04242 -2.80310 D5 -0.03839 -0.00112 0.00000 -0.04846 -0.04841 -0.08681 D6 1.77965 -0.00043 0.00000 -0.03395 -0.03388 1.74577 D7 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D8 2.92325 -0.00073 0.00000 -0.03069 -0.03075 2.89251 D9 -2.92318 0.00073 0.00000 0.03057 0.03063 -2.89255 D10 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D11 -0.56962 -0.00117 0.00000 0.01218 0.01216 -0.55746 D12 1.53225 -0.00098 0.00000 0.01521 0.01521 1.54745 D13 -2.74966 -0.00111 0.00000 0.01420 0.01420 -2.73546 D14 2.97556 0.00053 0.00000 0.02118 0.02117 2.99673 D15 -1.20576 0.00072 0.00000 0.02421 0.02422 -1.18154 D16 0.79552 0.00059 0.00000 0.02319 0.02321 0.81873 D17 1.20480 0.00033 0.00000 0.01014 0.01009 1.21489 D18 -2.97652 0.00052 0.00000 0.01317 0.01314 -2.96339 D19 -0.97524 0.00039 0.00000 0.01215 0.01212 -0.96312 D20 0.99564 -0.00027 0.00000 -0.00273 -0.00270 0.99295 D21 -3.00097 -0.00161 0.00000 -0.04059 -0.04058 -3.04156 D22 -1.01277 -0.00004 0.00000 -0.00867 -0.00850 -1.02127 D23 -1.12452 -0.00043 0.00000 -0.00446 -0.00447 -1.12899 D24 1.16205 -0.00176 0.00000 -0.04232 -0.04236 1.11969 D25 -3.13294 -0.00019 0.00000 -0.01040 -0.01027 3.13997 D26 3.11889 -0.00030 0.00000 -0.00891 -0.00889 3.11000 D27 -0.87773 -0.00164 0.00000 -0.04677 -0.04678 -0.92450 D28 1.11048 -0.00007 0.00000 -0.01485 -0.01469 1.09578 D29 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D30 2.08978 0.00051 0.00000 0.00449 0.00450 2.09428 D31 -2.17705 0.00068 0.00000 0.00621 0.00623 -2.17081 D32 -2.08994 -0.00051 0.00000 -0.00434 -0.00435 -2.09429 D33 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D34 2.01629 0.00017 0.00000 0.00178 0.00180 2.01808 D35 2.17688 -0.00068 0.00000 -0.00606 -0.00608 2.17079 D36 -2.01644 -0.00017 0.00000 -0.00166 -0.00167 -2.01811 D37 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D38 0.56979 0.00117 0.00000 -0.01236 -0.01233 0.55745 D39 -2.97563 -0.00053 0.00000 -0.02105 -0.02104 -2.99667 D40 -1.20482 -0.00033 0.00000 -0.01009 -0.01004 -1.21486 D41 -1.53209 0.00098 0.00000 -0.01537 -0.01536 -1.54745 D42 1.20568 -0.00072 0.00000 -0.02406 -0.02407 1.18161 D43 2.97648 -0.00052 0.00000 -0.01310 -0.01307 2.96341 D44 2.74982 0.00111 0.00000 -0.01435 -0.01435 2.73547 D45 -0.79559 -0.00059 0.00000 -0.02304 -0.02306 -0.81865 D46 0.97521 -0.00039 0.00000 -0.01209 -0.01206 0.96315 D47 -0.60040 -0.00134 0.00000 0.01210 0.01209 -0.58830 D48 2.76058 -0.00062 0.00000 0.04253 0.04254 2.80312 D49 2.96075 0.00040 0.00000 0.01784 0.01777 2.97852 D50 0.03855 0.00112 0.00000 0.04827 0.04822 0.08676 D51 1.14265 -0.00029 0.00000 0.00343 0.00335 1.14599 D52 -1.77956 0.00043 0.00000 0.03385 0.03379 -1.74577 D53 1.12452 0.00043 0.00000 0.00446 0.00447 1.12899 D54 -1.16204 0.00176 0.00000 0.04229 0.04234 -1.11970 D55 3.13294 0.00020 0.00000 0.01038 0.01025 -3.13999 D56 -0.99564 0.00027 0.00000 0.00272 0.00269 -0.99295 D57 3.00099 0.00161 0.00000 0.04056 0.04056 3.04154 D58 1.01278 0.00004 0.00000 0.00864 0.00847 1.02125 D59 -3.11888 0.00030 0.00000 0.00890 0.00888 -3.11000 D60 0.87775 0.00164 0.00000 0.04674 0.04675 0.92450 D61 -1.11046 0.00007 0.00000 0.01482 0.01466 -1.09580 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 -1.78016 -0.00026 0.00000 0.00914 0.00909 -1.77107 D64 1.93434 0.00208 0.00000 0.01253 0.01249 1.94683 D65 1.78066 0.00025 0.00000 -0.00972 -0.00966 1.77100 D66 0.00050 0.00000 0.00000 -0.00058 -0.00058 -0.00007 D67 -2.56818 0.00233 0.00000 0.00280 0.00282 -2.56535 D68 -1.93445 -0.00208 0.00000 -0.01238 -0.01234 -1.94679 D69 2.56858 -0.00234 0.00000 -0.00325 -0.00326 2.56532 D70 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D71 -1.90277 -0.00032 0.00000 -0.03274 -0.03271 -1.93548 D72 0.08333 0.00001 0.00000 -0.03205 -0.03194 0.05139 D73 2.75016 -0.00275 0.00000 -0.05655 -0.05681 2.69335 D74 1.90279 0.00032 0.00000 0.03272 0.03269 1.93549 D75 -0.08316 -0.00001 0.00000 0.03182 0.03171 -0.05145 D76 -2.75052 0.00275 0.00000 0.05695 0.05722 -2.69331 D77 -2.19302 -0.00124 0.00000 0.02882 0.02879 -2.16423 D78 1.94119 0.00148 0.00000 0.06294 0.06292 2.00412 D79 -0.13278 -0.00015 0.00000 0.05051 0.05051 -0.08227 D80 2.19297 0.00124 0.00000 -0.02874 -0.02871 2.16426 D81 -1.94128 -0.00148 0.00000 -0.06283 -0.06281 -2.00409 D82 0.13272 0.00015 0.00000 -0.05043 -0.05043 0.08229 Item Value Threshold Converged? Maximum Force 0.003898 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217586 0.001800 NO RMS Displacement 0.035034 0.001200 NO Predicted change in Energy=-9.723933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290128 1.156667 0.057148 2 6 0 2.649760 0.496763 -1.104411 3 6 0 3.694505 1.083643 -2.030795 4 6 0 3.694417 2.641491 -2.030590 5 6 0 2.649608 3.228015 -1.104058 6 6 0 2.290036 2.567779 0.057319 7 1 0 1.797558 0.615843 0.861788 8 1 0 2.507643 -0.580896 -1.167305 9 1 0 4.679663 0.724773 -1.702351 10 1 0 4.679534 3.000380 -1.702039 11 1 0 2.507326 4.305666 -1.166708 12 1 0 1.797383 3.108341 0.862086 13 1 0 3.566158 3.035989 -3.047523 14 1 0 3.566274 0.689397 -3.047830 15 6 0 0.882527 2.553462 -2.408885 16 6 0 0.882646 1.171393 -2.409030 17 6 0 -0.902425 1.862157 -1.210249 18 1 0 1.244792 3.209676 -3.186910 19 1 0 1.244977 0.515432 -3.187240 20 1 0 -1.945935 1.862126 -1.557523 21 1 0 -0.869447 1.862032 -0.113535 22 8 0 -0.229402 3.011444 -1.713590 23 8 0 -0.229246 0.713090 -1.713867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383484 0.000000 3 C 2.517362 1.514632 0.000000 4 C 2.921537 2.559097 1.557848 0.000000 5 C 2.401689 2.731252 2.559098 1.514628 0.000000 6 C 1.411112 2.401692 2.921543 2.517357 1.383474 7 H 1.087457 2.146245 3.490599 4.008388 3.378459 8 H 2.136755 1.088807 2.219222 3.540829 3.812081 9 H 2.998707 2.128387 1.098727 2.179967 3.278002 10 H 3.493319 3.277994 2.179965 1.098728 2.128379 11 H 3.385438 3.812074 3.540829 2.219224 1.088807 12 H 2.167891 3.378460 4.008395 3.490596 2.146237 13 H 3.846958 3.326130 2.204963 1.098286 2.157311 14 H 3.389362 2.157310 1.098286 2.204964 3.326124 15 C 3.164443 3.009116 3.195394 2.838588 2.297863 16 C 2.839588 2.297792 2.838540 3.195381 3.009119 17 C 3.506623 3.807035 4.734041 4.734055 3.807070 18 H 3.978880 3.697382 3.443503 2.767774 2.512393 19 H 3.468368 2.512357 2.767745 3.443504 3.697396 20 H 4.587926 4.815593 5.713544 5.713560 4.815631 21 H 3.241849 3.902641 5.011131 5.011139 3.902665 22 O 3.594961 3.870955 4.383387 3.953949 2.950785 23 O 3.111351 2.950747 3.953932 4.383398 3.870984 6 7 8 9 10 6 C 0.000000 7 H 2.167893 0.000000 8 H 3.385441 2.460412 0.000000 9 H 3.493340 3.859172 2.590119 0.000000 10 H 2.998697 4.534867 4.222392 2.275607 0.000000 11 H 2.136752 4.270054 4.886562 4.222411 2.590143 12 H 1.087457 2.492498 4.270054 4.534895 3.859169 13 H 3.389358 4.926232 4.211595 2.896740 1.746769 14 H 3.846953 4.291722 2.504140 1.746769 2.896747 15 C 2.839622 3.910109 3.742556 4.273353 3.888012 16 C 3.164414 3.441505 2.693142 3.887956 4.273335 17 C 3.506628 3.624437 4.195106 5.717999 5.718013 18 H 3.468370 4.839987 4.476833 4.491881 3.747813 19 H 3.978874 4.087794 2.622289 3.747771 4.491878 20 H 4.587931 4.628178 5.094603 6.724069 6.724087 21 H 3.241852 3.101154 4.299193 5.883053 5.883058 22 O 3.111354 4.059562 4.549149 5.415525 4.908963 23 O 3.594962 3.278932 3.076312 4.908937 5.415530 11 12 13 14 15 11 H 0.000000 12 H 2.460409 0.000000 13 H 2.504130 4.291717 0.000000 14 H 4.211578 4.926226 2.346592 0.000000 15 C 2.693175 3.441526 2.800458 3.329488 0.000000 16 C 3.742540 3.910077 3.329508 2.800400 1.382069 17 C 4.195120 3.624432 4.972091 4.972055 2.258469 18 H 2.622289 4.087786 2.332024 3.429347 1.080359 19 H 4.476822 4.839976 3.429374 2.331977 2.211509 20 H 5.094620 4.628173 5.829341 5.829301 3.033638 21 H 4.299199 3.101145 5.446196 5.446171 2.969195 22 O 3.076324 3.278925 4.023215 4.645348 1.389089 23 O 4.549154 4.059555 4.645383 4.023182 2.259659 16 17 18 19 20 16 C 0.000000 17 C 2.258475 0.000000 18 H 2.211524 3.214581 0.000000 19 H 1.080361 3.214575 2.694243 0.000000 20 H 3.033653 1.099778 3.827731 3.827725 0.000000 21 H 2.969193 1.097210 3.966331 3.966331 1.801090 22 O 2.259663 1.423788 2.093614 3.252002 2.071659 23 O 1.389100 1.423782 3.252012 2.093617 2.071653 21 22 23 21 H 0.000000 22 O 2.071468 0.000000 23 O 2.071469 2.298354 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771886 -0.705541 1.471797 2 6 0 1.079727 -1.365623 0.295552 3 6 0 2.082496 -0.778938 -0.676231 4 6 0 2.082517 0.778910 -0.676233 5 6 0 1.079766 1.365629 0.295543 6 6 0 0.771892 0.705571 1.471782 7 1 0 0.315367 -1.246224 2.297518 8 1 0 0.934898 -2.443280 0.239153 9 1 0 3.081199 -1.137833 -0.391651 10 1 0 3.081230 1.137774 -0.391641 11 1 0 0.934919 2.443281 0.239105 12 1 0 0.315364 1.246274 2.297486 13 1 0 1.909411 1.173283 -1.686547 14 1 0 1.909364 -1.173309 -1.686543 15 6 0 -0.743364 0.691028 -0.929726 16 6 0 -0.743339 -0.691041 -0.929690 17 6 0 -2.473574 0.000005 0.346809 18 1 0 -0.415837 1.347113 -1.723107 19 1 0 -0.415839 -1.347130 -1.723081 20 1 0 -3.531429 0.000001 0.046049 21 1 0 -2.392102 0.000022 1.440990 22 8 0 -1.823409 1.149179 -0.185973 23 8 0 -1.823413 -1.149175 -0.185947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281937 1.0116630 0.9432029 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1573329267 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000048 -0.008537 0.000020 Ang= 0.98 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) = -500.490149165 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.000393581 0.000458075 0.000591421 2 6 -0.000537198 0.000004301 -0.000933799 3 6 0.000500509 -0.000109207 0.000203020 4 6 0.000503119 0.000109085 0.000202991 5 6 -0.000538969 -0.000000843 -0.000939040 6 6 0.000392232 -0.000460472 0.000596040 7 1 0.000031301 0.000000461 0.000052985 8 1 0.000219850 -0.000046166 0.000260672 9 1 0.000050212 -0.000022099 -0.000074977 10 1 0.000049980 0.000022054 -0.000075616 11 1 0.000221362 0.000046597 0.000261566 12 1 0.000031801 -0.000000537 0.000053010 13 1 -0.000090824 -0.000019565 0.000022784 14 1 -0.000090434 0.000019774 0.000022723 15 6 0.000671413 0.001223699 0.000492796 16 6 0.000665989 -0.001225141 0.000488125 17 6 -0.000492179 0.000000479 0.000082682 18 1 -0.000239287 -0.000254712 -0.000524018 19 1 -0.000239345 0.000254574 -0.000523232 20 1 -0.000063383 0.000000239 -0.000240974 21 1 -0.000191645 0.000000092 -0.000208510 22 8 -0.000625787 -0.000157477 0.000094562 23 8 -0.000622301 0.000156790 0.000094791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225141 RMS 0.000400427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850326 RMS 0.000235508 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02297 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07198 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19025 Eigenvalues --- 0.23548 0.25511 0.25892 0.26124 0.28656 Eigenvalues --- 0.29806 0.29979 0.30415 0.31516 0.31909 Eigenvalues --- 0.32087 0.32739 0.33968 0.35270 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38792 0.39114 Eigenvalues --- 0.41541 0.41740 0.43854 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D76 1 0.56215 0.56213 0.17460 -0.17449 -0.15434 D73 R17 D1 D47 D11 1 0.15424 -0.12449 -0.11763 0.11761 0.11193 RFO step: Lambda0=7.389509756D-06 Lambda=-1.89190224D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395689 RMS(Int)= 0.00047475 Iteration 2 RMS(Cart)= 0.00056903 RMS(Int)= 0.00011879 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61441 0.00051 0.00000 -0.00041 -0.00043 2.61398 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.86224 0.00019 0.00000 0.00061 0.00064 2.86288 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R6 4.34220 0.00050 0.00000 0.02194 0.02193 4.36413 R7 2.94391 0.00000 0.00000 0.00065 0.00071 2.94462 R8 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R9 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R10 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R11 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R12 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R13 2.61439 0.00051 0.00000 -0.00033 -0.00035 2.61404 R14 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R15 4.34233 0.00050 0.00000 0.02074 0.02074 4.36307 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R17 2.61173 0.00085 0.00000 0.00046 0.00046 2.61219 R18 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R19 2.62500 0.00072 0.00000 0.00082 0.00083 2.62583 R20 2.04159 0.00014 0.00000 0.00087 0.00087 2.04245 R21 2.62502 0.00072 0.00000 0.00068 0.00068 2.62570 R22 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R23 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R24 2.69057 0.00007 0.00000 -0.00006 -0.00008 2.69049 R25 2.69056 0.00008 0.00000 0.00002 0.00000 2.69056 A1 2.06815 0.00000 0.00000 0.00069 0.00071 2.06887 A2 2.09643 0.00003 0.00000 0.00033 0.00032 2.09675 A3 2.09118 -0.00003 0.00000 -0.00047 -0.00049 2.09069 A4 2.10365 -0.00013 0.00000 0.00030 0.00029 2.10394 A5 2.07907 -0.00001 0.00000 -0.00174 -0.00177 2.07730 A6 1.70797 0.00034 0.00000 -0.00040 -0.00037 1.70760 A7 2.02440 0.00000 0.00000 -0.00022 -0.00018 2.02422 A8 1.64029 -0.00002 0.00000 -0.00113 -0.00117 1.63913 A9 1.72887 -0.00001 0.00000 0.00569 0.00570 1.73457 A10 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A11 1.88502 0.00007 0.00000 0.00084 0.00084 1.88586 A12 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A13 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A14 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A15 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83818 A16 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A17 1.90353 -0.00002 0.00000 0.00129 0.00128 1.90482 A18 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A19 1.88501 0.00007 0.00000 0.00081 0.00081 1.88582 A20 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A21 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83821 A22 2.10366 -0.00013 0.00000 0.00016 0.00016 2.10382 A23 2.02441 0.00000 0.00000 -0.00026 -0.00022 2.02419 A24 1.64029 -0.00002 0.00000 -0.00089 -0.00094 1.63935 A25 2.07908 -0.00001 0.00000 -0.00178 -0.00181 2.07727 A26 1.70795 0.00034 0.00000 -0.00013 -0.00010 1.70785 A27 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73455 A28 2.06816 0.00000 0.00000 0.00062 0.00064 2.06880 A29 2.09117 -0.00003 0.00000 -0.00045 -0.00047 2.09070 A30 2.09643 0.00003 0.00000 0.00036 0.00035 2.09678 A31 1.86873 -0.00012 0.00000 -0.00099 -0.00098 1.86775 A32 1.54356 -0.00001 0.00000 0.00379 0.00376 1.54731 A33 1.80756 0.00078 0.00000 0.00154 0.00166 1.80923 A34 2.22345 -0.00006 0.00000 -0.00610 -0.00604 2.21742 A35 1.90691 -0.00029 0.00000 0.00025 0.00003 1.90694 A36 2.01376 0.00004 0.00000 0.00353 0.00363 2.01739 A37 1.86879 -0.00012 0.00000 -0.00131 -0.00131 1.86749 A38 1.54358 -0.00001 0.00000 0.00341 0.00337 1.54696 A39 1.80758 0.00078 0.00000 0.00151 0.00163 1.80921 A40 2.22342 -0.00006 0.00000 -0.00588 -0.00581 2.21761 A41 1.90689 -0.00029 0.00000 0.00035 0.00013 1.90703 A42 2.01375 0.00004 0.00000 0.00364 0.00374 2.01749 A43 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A44 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A45 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A46 1.91691 0.00009 0.00000 -0.00176 -0.00160 1.91532 A47 1.91692 0.00009 0.00000 -0.00184 -0.00167 1.91525 A48 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A49 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A50 1.86419 0.00037 0.00000 0.00224 0.00141 1.86560 D1 0.58834 0.00023 0.00000 -0.00279 -0.00278 0.58556 D2 -2.97856 -0.00011 0.00000 -0.00725 -0.00723 -2.98578 D3 -1.14598 0.00008 0.00000 -0.00128 -0.00124 -1.14721 D4 -2.80310 0.00020 0.00000 -0.00038 -0.00039 -2.80349 D5 -0.08681 -0.00014 0.00000 -0.00484 -0.00484 -0.09165 D6 1.74577 0.00005 0.00000 0.00113 0.00115 1.74692 D7 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00009 D8 2.89251 -0.00002 0.00000 0.00253 0.00251 2.89502 D9 -2.89255 0.00002 0.00000 -0.00240 -0.00239 -2.89493 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.55746 -0.00022 0.00000 0.00287 0.00287 -0.55459 D12 1.54745 -0.00020 0.00000 0.00529 0.00529 1.55274 D13 -2.73546 -0.00020 0.00000 0.00498 0.00498 -2.73049 D14 2.99673 0.00011 0.00000 0.00755 0.00756 3.00429 D15 -1.18154 0.00013 0.00000 0.00998 0.00998 -1.17156 D16 0.81873 0.00014 0.00000 0.00967 0.00967 0.82839 D17 1.21489 0.00014 0.00000 0.00176 0.00178 1.21666 D18 -2.96339 0.00016 0.00000 0.00419 0.00420 -2.95919 D19 -0.96312 0.00016 0.00000 0.00387 0.00388 -0.95924 D20 0.99295 -0.00011 0.00000 -0.00005 -0.00009 0.99285 D21 -3.04156 -0.00020 0.00000 -0.00534 -0.00532 -3.04688 D22 -1.02127 -0.00009 0.00000 -0.00059 -0.00044 -1.02171 D23 -1.12899 -0.00003 0.00000 -0.00006 -0.00009 -1.12908 D24 1.11969 -0.00012 0.00000 -0.00534 -0.00532 1.11437 D25 3.13997 -0.00001 0.00000 -0.00059 -0.00044 3.13954 D26 3.11000 -0.00003 0.00000 -0.00051 -0.00056 3.10944 D27 -0.92450 -0.00012 0.00000 -0.00579 -0.00579 -0.93029 D28 1.09578 -0.00001 0.00000 -0.00104 -0.00091 1.09487 D29 0.00000 0.00000 0.00000 -0.00037 -0.00037 -0.00037 D30 2.09428 0.00007 0.00000 0.00180 0.00180 2.09608 D31 -2.17081 0.00007 0.00000 0.00193 0.00193 -2.16888 D32 -2.09429 -0.00007 0.00000 -0.00257 -0.00256 -2.09686 D33 -0.00001 0.00000 0.00000 -0.00040 -0.00040 -0.00041 D34 2.01808 0.00000 0.00000 -0.00026 -0.00026 2.01782 D35 2.17079 -0.00007 0.00000 -0.00265 -0.00265 2.16814 D36 -2.01811 0.00000 0.00000 -0.00048 -0.00049 -2.01860 D37 -0.00002 0.00000 0.00000 -0.00035 -0.00035 -0.00037 D38 0.55745 0.00022 0.00000 -0.00222 -0.00223 0.55522 D39 -2.99667 -0.00011 0.00000 -0.00747 -0.00748 -3.00415 D40 -1.21486 -0.00014 0.00000 -0.00155 -0.00157 -1.21643 D41 -1.54745 0.00020 0.00000 -0.00465 -0.00465 -1.55210 D42 1.18161 -0.00014 0.00000 -0.00990 -0.00990 1.17171 D43 2.96341 -0.00016 0.00000 -0.00398 -0.00398 2.95943 D44 2.73547 0.00020 0.00000 -0.00436 -0.00436 2.73110 D45 -0.81865 -0.00014 0.00000 -0.00961 -0.00961 -0.82826 D46 0.96315 -0.00016 0.00000 -0.00369 -0.00370 0.95945 D47 -0.58830 -0.00023 0.00000 0.00243 0.00243 -0.58588 D48 2.80312 -0.00020 0.00000 0.00013 0.00014 2.80326 D49 2.97852 0.00011 0.00000 0.00746 0.00744 2.98597 D50 0.08676 0.00014 0.00000 0.00517 0.00516 0.09192 D51 1.14599 -0.00008 0.00000 0.00133 0.00129 1.14728 D52 -1.74577 -0.00005 0.00000 -0.00097 -0.00099 -1.74676 D53 1.12899 0.00003 0.00000 0.00028 0.00031 1.12930 D54 -1.11970 0.00012 0.00000 0.00559 0.00556 -1.11414 D55 -3.13999 0.00001 0.00000 0.00085 0.00070 -3.13929 D56 -0.99295 0.00011 0.00000 0.00032 0.00036 -0.99259 D57 3.04154 0.00020 0.00000 0.00563 0.00561 3.04715 D58 1.02125 0.00009 0.00000 0.00089 0.00074 1.02200 D59 -3.11000 0.00003 0.00000 0.00074 0.00079 -3.10921 D60 0.92450 0.00012 0.00000 0.00605 0.00605 0.93054 D61 -1.09580 0.00001 0.00000 0.00131 0.00118 -1.09462 D62 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00015 D63 -1.77107 0.00014 0.00000 -0.00087 -0.00086 -1.77194 D64 1.94683 0.00071 0.00000 0.00110 0.00115 1.94798 D65 1.77100 -0.00014 0.00000 0.00125 0.00124 1.77224 D66 -0.00007 0.00000 0.00000 0.00053 0.00053 0.00045 D67 -2.56535 0.00058 0.00000 0.00250 0.00254 -2.56282 D68 -1.94679 -0.00071 0.00000 -0.00156 -0.00161 -1.94840 D69 2.56532 -0.00058 0.00000 -0.00228 -0.00232 2.56301 D70 0.00004 0.00000 0.00000 -0.00031 -0.00031 -0.00027 D71 -1.93548 -0.00019 0.00000 -0.04143 -0.04141 -1.97689 D72 0.05139 -0.00006 0.00000 -0.04170 -0.04170 0.00969 D73 2.69335 -0.00058 0.00000 -0.04752 -0.04757 2.64578 D74 1.93549 0.00019 0.00000 0.04157 0.04155 1.97704 D75 -0.05145 0.00006 0.00000 0.04219 0.04219 -0.00927 D76 -2.69331 0.00058 0.00000 0.04724 0.04729 -2.64602 D77 -2.16423 0.00022 0.00000 0.06448 0.06458 -2.09966 D78 2.00412 0.00016 0.00000 0.06474 0.06464 2.06876 D79 -0.08227 0.00009 0.00000 0.06704 0.06703 -0.01524 D80 2.16426 -0.00022 0.00000 -0.06466 -0.06476 2.09950 D81 -2.00409 -0.00016 0.00000 -0.06497 -0.06487 -2.06896 D82 0.08229 -0.00009 0.00000 -0.06722 -0.06721 0.01508 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178913 0.001800 NO RMS Displacement 0.023915 0.001200 NO Predicted change in Energy=-9.464874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313299 1.156408 0.065373 2 6 0 2.663617 0.495777 -1.098346 3 6 0 3.698622 1.083473 -2.035636 4 6 0 3.698505 2.641699 -2.035309 5 6 0 2.663047 3.228848 -1.098144 6 6 0 2.313046 2.567898 0.065529 7 1 0 1.829054 0.615995 0.875333 8 1 0 2.526559 -0.582950 -1.155121 9 1 0 4.687507 0.723267 -1.719860 10 1 0 4.687195 3.001938 -1.718980 11 1 0 2.525766 4.307563 -1.154639 12 1 0 1.828611 3.107973 0.875598 13 1 0 3.557554 3.035194 -3.050981 14 1 0 3.557360 0.690365 -3.051417 15 6 0 0.875652 2.553560 -2.394263 16 6 0 0.875548 1.171248 -2.394439 17 6 0 -0.933468 1.862334 -1.229439 18 1 0 1.232008 3.204825 -3.179794 19 1 0 1.232106 0.519973 -3.179854 20 1 0 -1.956015 1.862303 -1.637243 21 1 0 -0.964124 1.862271 -0.132810 22 8 0 -0.231533 3.011894 -1.690801 23 8 0 -0.231433 0.712813 -1.690855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383256 0.000000 3 C 2.517673 1.514970 0.000000 4 C 2.921942 2.560054 1.558226 0.000000 5 C 2.402311 2.733072 2.560067 1.514991 0.000000 6 C 1.411490 2.402330 2.922025 2.517630 1.383289 7 H 1.087464 2.146243 3.491069 4.008761 3.378929 8 H 2.135522 1.088880 2.219460 3.542110 3.814666 9 H 3.001921 2.129357 1.098797 2.181287 3.280687 10 H 3.496466 3.280381 2.181296 1.098792 2.129343 11 H 3.385756 3.814693 3.542104 2.219459 1.088881 12 H 2.167947 3.378944 4.008844 3.491031 2.146288 13 H 3.845733 3.325740 2.204550 1.098314 2.156668 14 H 3.388106 2.156648 1.098317 2.204564 3.325503 15 C 3.173117 3.018392 3.202957 2.846948 2.308835 16 C 2.849215 2.309396 2.847138 3.203168 3.018154 17 C 3.566002 3.850154 4.765799 4.765712 3.849613 18 H 3.987018 3.704170 3.448684 2.776791 2.526207 19 H 3.479300 2.526358 2.776774 3.448888 3.703932 20 H 4.650186 4.847556 5.721907 5.721844 4.847040 21 H 3.358425 3.995005 5.095927 5.095794 3.994467 22 O 3.605987 3.881203 4.391337 3.962439 2.962584 23 O 3.123584 2.963020 3.962524 4.391317 3.880690 6 7 8 9 10 6 C 0.000000 7 H 2.167939 0.000000 8 H 3.385767 2.459010 0.000000 9 H 3.496904 3.862291 2.587437 0.000000 10 H 3.001573 4.537858 4.223470 2.278671 0.000000 11 H 2.135531 4.270114 4.890513 4.223715 2.587453 12 H 1.087461 2.491978 4.270113 4.538338 3.861940 13 H 3.388185 4.925057 4.212861 2.897185 1.746831 14 H 3.845621 4.290914 2.505957 1.746814 2.897462 15 C 2.849014 3.918340 3.754818 4.281942 3.896782 16 C 3.173086 3.450927 2.709051 3.897021 4.282093 17 C 3.565757 3.689845 4.237538 5.756157 5.755884 18 H 3.479431 4.847944 4.485800 4.497778 3.756789 19 H 3.986846 4.100014 2.644162 3.756688 4.497993 20 H 4.649965 4.710951 5.128856 6.740965 6.740748 21 H 3.358138 3.220465 4.382817 5.979714 5.979312 22 O 3.123573 4.070798 4.562557 5.425459 4.918818 23 O 3.605635 3.292461 3.093951 4.919037 5.425291 11 12 13 14 15 11 H 0.000000 12 H 2.459045 0.000000 13 H 2.505917 4.290986 0.000000 14 H 4.212609 4.924922 2.344830 0.000000 15 C 2.708518 3.450724 2.802829 3.330902 0.000000 16 C 3.754570 3.918211 3.331441 2.802675 1.382311 17 C 4.236867 3.689428 4.986271 4.986046 2.259983 18 H 2.644068 4.100186 2.335281 3.427281 1.080831 19 H 4.485631 4.847706 3.427923 2.335024 2.209002 20 H 5.128212 4.710568 5.811521 5.811250 3.011519 21 H 4.382113 3.219942 5.507907 5.507762 2.996134 22 O 3.093368 3.292389 4.025893 4.647201 1.389527 23 O 4.562006 4.070289 4.647561 4.025741 2.260259 16 17 18 19 20 16 C 0.000000 17 C 2.259948 0.000000 18 H 2.208909 3.208653 0.000000 19 H 1.080819 3.208701 2.684852 0.000000 20 H 3.011420 1.100865 3.787521 3.787560 0.000000 21 H 2.996142 1.097057 3.988679 3.988692 1.801989 22 O 2.260245 1.423747 2.096729 3.251029 2.073226 23 O 1.389461 1.423783 3.250957 2.096724 2.073254 21 22 23 21 H 0.000000 22 O 2.070183 0.000000 23 O 2.070167 2.299081 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795522 -0.706042 1.472086 2 6 0 1.092275 -1.366585 0.293519 3 6 0 2.083326 -0.778799 -0.690077 4 6 0 2.083190 0.779427 -0.689635 5 6 0 1.091656 1.366487 0.293939 6 6 0 0.795247 0.705448 1.472352 7 1 0 0.348831 -1.246523 2.303304 8 1 0 0.952786 -2.445311 0.242995 9 1 0 3.085623 -1.139002 -0.419875 10 1 0 3.085303 1.139668 -0.418821 11 1 0 0.951913 2.445202 0.243856 12 1 0 0.348348 1.245455 2.303763 13 1 0 1.895936 1.172989 -1.697772 14 1 0 1.895771 -1.171840 -1.698364 15 6 0 -0.753122 0.691244 -0.919140 16 6 0 -0.753205 -0.691067 -0.919409 17 6 0 -2.507071 -0.000106 0.327141 18 1 0 -0.433072 1.342572 -1.720100 19 1 0 -0.432920 -1.342279 -1.720352 20 1 0 -3.547196 -0.000133 -0.033478 21 1 0 -2.487550 -0.000246 1.424025 22 8 0 -1.826991 1.149503 -0.165755 23 8 0 -1.826845 -1.149578 -0.165974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294048 1.0021332 0.9342859 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 648.8481541712 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000099 -0.002194 -0.000038 Ang= -0.25 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) = -500.490276717 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113968 -0.000064455 -0.000093333 2 6 0.000048482 -0.000024896 0.000083908 3 6 -0.000064987 0.000080203 -0.000035640 4 6 -0.000073363 -0.000079422 -0.000036508 5 6 0.000058089 0.000021122 0.000096744 6 6 0.000113878 0.000068262 -0.000103917 7 1 -0.000004696 -0.000016017 -0.000026477 8 1 -0.000000697 0.000012269 -0.000033378 9 1 -0.000042334 0.000015433 0.000016219 10 1 -0.000041453 -0.000015450 0.000016811 11 1 -0.000004576 -0.000013238 -0.000035934 12 1 -0.000005966 0.000015969 -0.000026748 13 1 0.000024952 -0.000015144 0.000009508 14 1 0.000024665 0.000015119 0.000009764 15 6 -0.000104034 -0.000196927 -0.000094874 16 6 -0.000079855 0.000197069 -0.000080375 17 6 -0.000013201 -0.000003314 0.000305948 18 1 0.000050202 0.000073127 0.000107020 19 1 0.000045924 -0.000071959 0.000102413 20 1 0.000007571 -0.000000402 -0.000180934 21 1 -0.000162671 0.000000198 -0.000376636 22 8 0.000062709 -0.000157224 0.000188620 23 8 0.000047393 0.000159678 0.000187800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376636 RMS 0.000099497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371544 RMS 0.000069762 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03216 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05474 0.07197 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09510 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14568 0.18639 0.19002 Eigenvalues --- 0.23517 0.25510 0.25891 0.26094 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31515 0.31908 Eigenvalues --- 0.32075 0.32721 0.33950 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38792 0.39110 Eigenvalues --- 0.41539 0.41726 0.43845 Eigenvectors required to have negative eigenvalues: R15 R6 D69 D67 D76 1 0.56191 0.56188 0.17437 -0.17427 -0.15275 D73 R17 D1 D47 D11 1 0.15269 -0.12458 -0.11760 0.11759 0.11189 RFO step: Lambda0=2.207279363D-07 Lambda=-1.56658619D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03946869 RMS(Int)= 0.00176210 Iteration 2 RMS(Cart)= 0.00212493 RMS(Int)= 0.00049944 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00049944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61398 -0.00014 0.00000 0.00026 0.00018 2.61416 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R4 2.86288 -0.00005 0.00000 0.00004 0.00016 2.86304 R5 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05778 R6 4.36413 0.00002 0.00000 -0.00761 -0.00765 4.35648 R7 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R8 2.07643 -0.00004 0.00000 -0.00021 -0.00021 2.07621 R9 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07557 R10 2.86292 -0.00005 0.00000 -0.00032 -0.00020 2.86271 R11 2.07642 -0.00004 0.00000 -0.00013 -0.00013 2.07628 R12 2.07551 -0.00002 0.00000 0.00011 0.00011 2.07562 R13 2.61404 -0.00015 0.00000 -0.00028 -0.00035 2.61368 R14 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R15 4.36307 0.00002 0.00000 0.00164 0.00159 4.36466 R16 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05468 R17 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R18 2.04247 -0.00002 0.00000 0.00045 0.00045 2.04293 R19 2.62583 0.00005 0.00000 -0.00055 -0.00053 2.62529 R20 2.04245 -0.00002 0.00000 0.00065 0.00065 2.04311 R21 2.62570 0.00005 0.00000 0.00061 0.00066 2.62636 R22 2.08033 0.00006 0.00000 0.00402 0.00402 2.08436 R23 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R24 2.69049 -0.00011 0.00000 -0.00239 -0.00249 2.68801 R25 2.69056 -0.00012 0.00000 -0.00304 -0.00312 2.68744 A1 2.06887 0.00000 0.00000 -0.00046 -0.00037 2.06849 A2 2.09675 -0.00003 0.00000 0.00052 0.00048 2.09724 A3 2.09069 0.00002 0.00000 0.00055 0.00049 2.09118 A4 2.10394 -0.00002 0.00000 0.00012 0.00008 2.10402 A5 2.07730 0.00002 0.00000 -0.00024 -0.00034 2.07696 A6 1.70760 0.00006 0.00000 -0.00189 -0.00177 1.70583 A7 2.02422 0.00000 0.00000 -0.00105 -0.00091 2.02331 A8 1.63913 -0.00007 0.00000 0.00317 0.00300 1.64213 A9 1.73457 0.00000 0.00000 0.00165 0.00168 1.73625 A10 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A11 1.88586 -0.00002 0.00000 -0.00015 -0.00014 1.88572 A12 1.92354 0.00002 0.00000 -0.00017 -0.00015 1.92339 A13 1.90480 0.00000 0.00000 0.00039 0.00037 1.90517 A14 1.93703 -0.00001 0.00000 -0.00013 -0.00009 1.93694 A15 1.83818 0.00001 0.00000 0.00007 0.00006 1.83824 A16 1.96898 0.00002 0.00000 0.00002 -0.00003 1.96894 A17 1.90482 0.00000 0.00000 0.00023 0.00021 1.90503 A18 1.93702 -0.00001 0.00000 0.00002 0.00006 1.93708 A19 1.88582 -0.00003 0.00000 0.00022 0.00024 1.88606 A20 1.92355 0.00002 0.00000 -0.00024 -0.00023 1.92332 A21 1.83821 0.00001 0.00000 -0.00025 -0.00026 1.83796 A22 2.10382 -0.00002 0.00000 0.00126 0.00123 2.10504 A23 2.02419 0.00000 0.00000 -0.00077 -0.00062 2.02356 A24 1.63935 -0.00007 0.00000 0.00117 0.00101 1.64036 A25 2.07727 0.00002 0.00000 0.00006 -0.00004 2.07723 A26 1.70785 0.00006 0.00000 -0.00406 -0.00394 1.70391 A27 1.73455 0.00000 0.00000 0.00173 0.00176 1.73631 A28 2.06880 0.00001 0.00000 0.00014 0.00022 2.06902 A29 2.09070 0.00002 0.00000 0.00040 0.00034 2.09105 A30 2.09678 -0.00003 0.00000 0.00026 0.00022 2.09700 A31 1.86775 0.00000 0.00000 -0.00107 -0.00105 1.86671 A32 1.54731 -0.00014 0.00000 -0.00259 -0.00270 1.54461 A33 1.80923 0.00017 0.00000 -0.00694 -0.00641 1.80282 A34 2.21742 0.00009 0.00000 0.00170 0.00193 2.21935 A35 1.90694 -0.00005 0.00000 -0.00033 -0.00124 1.90571 A36 2.01739 -0.00004 0.00000 0.00451 0.00497 2.02237 A37 1.86749 0.00000 0.00000 0.00127 0.00128 1.86877 A38 1.54696 -0.00014 0.00000 0.00060 0.00048 1.54744 A39 1.80921 0.00018 0.00000 -0.00669 -0.00616 1.80305 A40 2.21761 0.00009 0.00000 0.00000 0.00025 2.21785 A41 1.90703 -0.00006 0.00000 -0.00111 -0.00199 1.90504 A42 2.01749 -0.00004 0.00000 0.00361 0.00408 2.02157 A43 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A44 1.91551 -0.00001 0.00000 0.00206 0.00270 1.91821 A45 1.91551 -0.00001 0.00000 0.00209 0.00272 1.91823 A46 1.91532 0.00006 0.00000 -0.00231 -0.00160 1.91372 A47 1.91525 0.00006 0.00000 -0.00167 -0.00097 1.91428 A48 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87727 A49 1.86562 0.00011 0.00000 0.00164 -0.00184 1.86378 A50 1.86560 0.00010 0.00000 0.00176 -0.00164 1.86396 D1 0.58556 0.00000 0.00000 0.00044 0.00045 0.58601 D2 -2.98578 0.00000 0.00000 -0.00289 -0.00283 -2.98861 D3 -1.14721 0.00004 0.00000 -0.00217 -0.00203 -1.14924 D4 -2.80349 -0.00002 0.00000 0.00330 0.00325 -2.80024 D5 -0.09165 -0.00001 0.00000 -0.00003 -0.00003 -0.09167 D6 1.74692 0.00003 0.00000 0.00069 0.00078 1.74770 D7 0.00009 0.00000 0.00000 -0.00079 -0.00079 -0.00070 D8 2.89502 -0.00002 0.00000 0.00284 0.00279 2.89781 D9 -2.89493 0.00002 0.00000 -0.00363 -0.00358 -2.89852 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.55459 0.00000 0.00000 -0.00202 -0.00199 -0.55658 D12 1.55274 -0.00001 0.00000 -0.00164 -0.00165 1.55110 D13 -2.73049 -0.00001 0.00000 -0.00173 -0.00173 -2.73222 D14 3.00429 -0.00001 0.00000 0.00103 0.00106 3.00536 D15 -1.17156 -0.00002 0.00000 0.00141 0.00141 -1.17015 D16 0.82839 -0.00002 0.00000 0.00132 0.00133 0.82972 D17 1.21666 0.00003 0.00000 -0.00228 -0.00221 1.21445 D18 -2.95919 0.00001 0.00000 -0.00189 -0.00187 -2.96106 D19 -0.95924 0.00002 0.00000 -0.00198 -0.00195 -0.96119 D20 0.99285 -0.00003 0.00000 0.00031 0.00015 0.99300 D21 -3.04688 0.00001 0.00000 0.00080 0.00087 -3.04601 D22 -1.02171 -0.00005 0.00000 0.00407 0.00464 -1.01707 D23 -1.12908 -0.00001 0.00000 -0.00014 -0.00025 -1.12933 D24 1.11437 0.00003 0.00000 0.00035 0.00047 1.11484 D25 3.13954 -0.00002 0.00000 0.00361 0.00424 -3.13941 D26 3.10944 0.00000 0.00000 -0.00003 -0.00026 3.10918 D27 -0.93029 0.00004 0.00000 0.00047 0.00046 -0.92983 D28 1.09487 -0.00001 0.00000 0.00373 0.00423 1.09910 D29 -0.00037 0.00000 0.00000 0.00342 0.00342 0.00305 D30 2.09608 -0.00002 0.00000 0.00387 0.00384 2.09992 D31 -2.16888 -0.00003 0.00000 0.00371 0.00370 -2.16518 D32 -2.09686 0.00002 0.00000 0.00334 0.00336 -2.09349 D33 -0.00041 0.00000 0.00000 0.00379 0.00379 0.00338 D34 2.01782 0.00000 0.00000 0.00364 0.00364 2.02146 D35 2.16814 0.00003 0.00000 0.00310 0.00312 2.17126 D36 -2.01860 0.00000 0.00000 0.00355 0.00354 -2.01505 D37 -0.00037 0.00000 0.00000 0.00340 0.00340 0.00303 D38 0.55522 0.00000 0.00000 -0.00381 -0.00384 0.55138 D39 -3.00415 0.00001 0.00000 -0.00241 -0.00245 -3.00660 D40 -1.21643 -0.00003 0.00000 0.00000 -0.00006 -1.21649 D41 -1.55210 0.00001 0.00000 -0.00426 -0.00425 -1.55635 D42 1.17171 0.00002 0.00000 -0.00286 -0.00286 1.16885 D43 2.95943 -0.00002 0.00000 -0.00045 -0.00047 2.95896 D44 2.73110 0.00001 0.00000 -0.00396 -0.00396 2.72715 D45 -0.82826 0.00002 0.00000 -0.00256 -0.00257 -0.83083 D46 0.95945 -0.00002 0.00000 -0.00015 -0.00018 0.95927 D47 -0.58588 0.00000 0.00000 0.00247 0.00246 -0.58342 D48 2.80326 0.00002 0.00000 -0.00120 -0.00115 2.80211 D49 2.98597 0.00000 0.00000 0.00121 0.00115 2.98712 D50 0.09192 0.00001 0.00000 -0.00245 -0.00246 0.08946 D51 1.14728 -0.00004 0.00000 0.00164 0.00150 1.14878 D52 -1.74676 -0.00003 0.00000 -0.00202 -0.00212 -1.74888 D53 1.12930 0.00001 0.00000 -0.00182 -0.00172 1.12759 D54 -1.11414 -0.00003 0.00000 -0.00244 -0.00255 -1.11669 D55 -3.13929 0.00003 0.00000 -0.00579 -0.00642 3.13747 D56 -0.99259 0.00003 0.00000 -0.00268 -0.00252 -0.99512 D57 3.04715 -0.00001 0.00000 -0.00330 -0.00336 3.04379 D58 1.02200 0.00005 0.00000 -0.00665 -0.00723 1.01476 D59 -3.10921 0.00000 0.00000 -0.00208 -0.00185 -3.11105 D60 0.93054 -0.00004 0.00000 -0.00269 -0.00268 0.92786 D61 -1.09462 0.00002 0.00000 -0.00604 -0.00655 -1.10117 D62 -0.00015 0.00000 0.00000 0.00139 0.00138 0.00123 D63 -1.77194 0.00014 0.00000 -0.00047 -0.00045 -1.77238 D64 1.94798 0.00018 0.00000 -0.00625 -0.00603 1.94195 D65 1.77224 -0.00015 0.00000 -0.00218 -0.00220 1.77004 D66 0.00045 0.00000 0.00000 -0.00404 -0.00403 -0.00358 D67 -2.56282 0.00003 0.00000 -0.00982 -0.00961 -2.57243 D68 -1.94840 -0.00018 0.00000 0.01011 0.00989 -1.93851 D69 2.56301 -0.00003 0.00000 0.00825 0.00805 2.57106 D70 -0.00027 0.00000 0.00000 0.00247 0.00248 0.00221 D71 -1.97689 -0.00013 0.00000 -0.08342 -0.08325 -2.06014 D72 0.00969 -0.00007 0.00000 -0.08817 -0.08806 -0.07838 D73 2.64578 -0.00005 0.00000 -0.07825 -0.07832 2.56746 D74 1.97704 0.00013 0.00000 0.08197 0.08181 2.05885 D75 -0.00927 0.00006 0.00000 0.08426 0.08416 0.07490 D76 -2.64602 0.00005 0.00000 0.08032 0.08041 -2.56561 D77 -2.09966 0.00019 0.00000 0.13468 0.13506 -1.96460 D78 2.06876 0.00016 0.00000 0.13567 0.13524 2.20400 D79 -0.01524 0.00011 0.00000 0.13868 0.13859 0.12335 D80 2.09950 -0.00019 0.00000 -0.13323 -0.13361 1.96589 D81 -2.06896 -0.00016 0.00000 -0.13380 -0.13337 -2.20233 D82 0.01508 -0.00010 0.00000 -0.13721 -0.13712 -0.12204 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301125 0.001800 NO RMS Displacement 0.039354 0.001200 NO Predicted change in Energy=-9.020884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341795 1.157034 0.072141 2 6 0 2.676799 0.496592 -1.096300 3 6 0 3.700853 1.083465 -2.046183 4 6 0 3.700779 2.641377 -2.047123 5 6 0 2.679683 3.229240 -1.094942 6 6 0 2.342942 2.568332 0.072438 7 1 0 1.869798 0.616638 0.889058 8 1 0 2.540446 -0.582407 -1.150558 9 1 0 4.693140 0.723131 -1.741833 10 1 0 4.694138 3.002036 -1.746538 11 1 0 2.543743 4.308285 -1.149052 12 1 0 1.871777 3.109033 0.889658 13 1 0 3.544211 3.034136 -3.060852 14 1 0 3.547388 0.689618 -3.059938 15 6 0 0.870792 2.553777 -2.362332 16 6 0 0.872416 1.171479 -2.362538 17 6 0 -0.970111 1.860894 -1.255205 18 1 0 1.215752 3.207301 -3.151396 19 1 0 1.216498 0.520230 -3.153993 20 1 0 -1.942669 1.861212 -1.775517 21 1 0 -1.123472 1.860100 -0.170271 22 8 0 -0.219302 3.009012 -1.631267 23 8 0 -0.218915 0.714150 -1.633556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383353 0.000000 3 C 2.517885 1.515053 0.000000 4 C 2.922566 2.559825 1.557912 0.000000 5 C 2.402143 2.732651 2.559687 1.514882 0.000000 6 C 1.411299 2.401982 2.921867 2.518253 1.383102 7 H 1.087273 2.146464 3.490892 4.009142 3.379033 8 H 2.135441 1.088933 2.218968 3.541608 3.814595 9 H 3.001266 2.129241 1.098683 2.181205 3.279187 10 H 3.499306 3.281725 2.181127 1.098721 2.129373 11 H 3.385629 3.814380 3.541640 2.218974 1.088919 12 H 2.167845 3.378896 4.008442 3.491222 2.146113 13 H 3.845122 3.324305 2.204361 1.098372 2.156450 14 H 3.388488 2.156632 1.098347 2.204243 3.326229 15 C 3.168817 3.016042 3.204841 2.848834 2.309679 16 C 2.843755 2.305348 2.847434 3.203081 3.017846 17 C 3.636755 3.896989 4.800827 4.801407 3.901161 18 H 3.982808 3.702165 3.450783 2.777598 2.524397 19 H 3.475593 2.523318 2.777857 3.449069 3.703962 20 H 4.718723 4.864465 5.703288 5.703590 4.868350 21 H 3.544170 4.142312 5.234149 5.235109 4.146511 22 O 3.590354 3.871156 4.387197 3.959183 2.956393 23 O 3.108502 2.953157 3.958691 4.387397 3.875262 6 7 8 9 10 6 C 0.000000 7 H 2.167912 0.000000 8 H 3.385540 2.459168 0.000000 9 H 3.495680 3.860594 2.586142 0.000000 10 H 3.004147 4.540197 4.223957 2.278910 0.000000 11 H 2.135368 4.270404 4.890694 4.221923 2.586016 12 H 1.087291 2.492396 4.270401 4.536228 3.863509 13 H 3.387850 4.924403 4.211431 2.898379 1.746650 14 H 3.846042 4.291177 2.505537 1.746789 2.896089 15 C 2.845267 3.914340 3.753903 4.283297 3.898476 16 C 3.169030 3.446084 2.706904 3.896694 4.282050 17 C 3.638602 3.769764 4.278397 5.796872 5.798908 18 H 3.474471 4.844025 4.485539 4.500022 3.756984 19 H 3.984150 4.096627 2.642422 3.757979 4.498252 20 H 4.720320 4.814959 5.143945 6.732781 6.734206 21 H 3.546340 3.409992 4.511219 6.131516 6.134593 22 O 3.108361 4.054606 4.554732 5.419370 4.914797 23 O 3.593261 3.276555 3.086814 4.913257 5.420819 11 12 13 14 15 11 H 0.000000 12 H 2.458878 0.000000 13 H 2.505867 4.290591 0.000000 14 H 4.213495 4.925500 2.344520 0.000000 15 C 2.710924 3.447567 2.804611 3.335552 0.000000 16 C 3.755720 3.915305 3.331009 2.806070 1.382299 17 C 4.283475 3.772879 5.001596 5.003673 2.257154 18 H 2.642935 4.095137 2.336644 3.432727 1.081071 19 H 4.486728 4.845864 3.427338 2.338928 2.209423 20 H 5.148642 4.817698 5.756187 5.758741 2.956276 21 H 4.516645 3.413912 5.614364 5.615793 3.043585 22 O 3.091126 3.276840 4.025962 4.648509 1.389245 23 O 4.559038 4.058702 4.645496 4.027432 2.258939 16 17 18 19 20 16 C 0.000000 17 C 2.257518 0.000000 18 H 2.210147 3.191607 0.000000 19 H 1.081165 3.191243 2.687073 0.000000 20 H 2.957200 1.102993 3.698733 3.698482 0.000000 21 H 3.043650 1.095720 4.021695 4.021605 1.802193 22 O 2.259012 1.422432 2.099879 3.251807 2.075632 23 O 1.389809 1.422134 3.252370 2.099939 2.075388 21 22 23 21 H 0.000000 22 O 2.066889 0.000000 23 O 2.067034 2.294863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809663 -0.703398 1.471647 2 6 0 1.097331 -1.365959 0.291849 3 6 0 2.083057 -0.781363 -0.699099 4 6 0 2.083991 0.776545 -0.702577 5 6 0 1.102099 1.366685 0.288630 6 6 0 0.811767 0.707898 1.469595 7 1 0 0.370279 -1.242136 2.307629 8 1 0 0.958198 -2.444943 0.244836 9 1 0 3.086458 -1.141938 -0.433999 10 1 0 3.088795 1.136955 -0.442459 11 1 0 0.964831 2.445741 0.238227 12 1 0 0.373950 1.250255 2.304081 13 1 0 1.887358 1.167793 -1.709891 14 1 0 1.888997 -1.176722 -1.705278 15 6 0 -0.756379 0.690519 -0.904465 16 6 0 -0.755691 -0.691778 -0.902479 17 6 0 -2.552100 0.000766 0.276368 18 1 0 -0.442743 1.342523 -1.707731 19 1 0 -0.443902 -1.344548 -1.705970 20 1 0 -3.544646 0.000965 -0.204720 21 1 0 -2.662045 0.001825 1.366558 22 8 0 -1.816126 1.147728 -0.131228 23 8 0 -1.817369 -1.147135 -0.129785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399492 0.9975002 0.9284071 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 648.5638164157 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000810 -0.000520 0.000310 Ang= 0.12 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) = -500.490423995 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 0.000100262 -0.000200577 -0.000178680 2 6 0.000061318 -0.000033878 0.000188532 3 6 -0.000241789 0.000067015 -0.000069338 4 6 -0.000171653 -0.000077391 -0.000063861 5 6 -0.000021662 0.000066595 0.000096679 6 6 0.000114782 0.000174492 -0.000096001 7 1 -0.000139645 0.000005266 -0.000063237 8 1 -0.000052591 0.000016536 -0.000023158 9 1 -0.000002012 -0.000023344 0.000034718 10 1 -0.000009710 0.000024388 0.000032027 11 1 -0.000019234 -0.000008833 -0.000002037 12 1 -0.000128536 -0.000003443 -0.000060483 13 1 -0.000009095 -0.000021927 0.000007169 14 1 -0.000007269 0.000021220 0.000004359 15 6 0.000236602 0.000038362 -0.000538015 16 6 0.000007210 -0.000043405 -0.000645878 17 6 -0.000053370 0.000041790 0.000166572 18 1 0.000177910 -0.000022156 0.000064659 19 1 0.000210621 0.000012261 0.000099277 20 1 0.000221764 0.000007349 -0.000314228 21 1 0.000088954 -0.000006262 -0.000217482 22 8 -0.000265163 0.000452052 0.000786082 23 8 -0.000097692 -0.000486109 0.000792323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792323 RMS 0.000215617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487419 RMS 0.000107192 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00008 0.00023 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14567 0.18627 0.18992 Eigenvalues --- 0.23390 0.25508 0.25891 0.25955 0.28655 Eigenvalues --- 0.29607 0.29901 0.30413 0.31514 0.31907 Eigenvalues --- 0.32032 0.32720 0.33947 0.35269 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38791 0.39097 Eigenvalues --- 0.41537 0.41665 0.43843 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D76 1 0.56184 0.56174 0.17472 -0.17472 -0.15243 D73 R17 D47 D1 D38 1 0.15221 -0.12434 0.11767 -0.11762 -0.11195 RFO step: Lambda0=6.185298683D-09 Lambda=-4.59031597D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05942699 RMS(Int)= 0.03339383 Iteration 2 RMS(Cart)= 0.04529389 RMS(Int)= 0.00469232 Iteration 3 RMS(Cart)= 0.00284855 RMS(Int)= 0.00395152 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00395152 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00395152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61416 -0.00019 0.00000 -0.00340 -0.00385 2.61031 R2 2.66697 0.00019 0.00000 -0.00037 -0.00133 2.66564 R3 2.05465 0.00001 0.00000 -0.00069 -0.00069 2.05396 R4 2.86304 -0.00011 0.00000 -0.00227 -0.00138 2.86165 R5 2.05778 -0.00001 0.00000 0.00000 0.00000 2.05779 R6 4.35648 -0.00028 0.00000 0.01586 0.01540 4.37188 R7 2.94403 0.00002 0.00000 -0.00048 0.00184 2.94587 R8 2.07621 0.00002 0.00000 0.00047 0.00047 2.07668 R9 2.07557 -0.00001 0.00000 0.00034 0.00034 2.07591 R10 2.86271 -0.00009 0.00000 0.00065 0.00157 2.86428 R11 2.07628 0.00001 0.00000 -0.00022 -0.00022 2.07607 R12 2.07562 -0.00001 0.00000 0.00003 0.00003 2.07565 R13 2.61368 -0.00013 0.00000 0.00099 0.00052 2.61420 R14 2.05776 -0.00001 0.00000 0.00027 0.00027 2.05803 R15 4.36466 -0.00028 0.00000 -0.05692 -0.05727 4.30739 R16 2.05468 0.00001 0.00000 -0.00102 -0.00102 2.05367 R17 2.61217 0.00020 0.00000 0.00172 0.00120 2.61337 R18 2.04293 0.00000 0.00000 0.00211 0.00211 2.04503 R19 2.62529 0.00049 0.00000 0.01204 0.01270 2.63799 R20 2.04311 -0.00001 0.00000 0.00050 0.00050 2.04361 R21 2.62636 0.00039 0.00000 0.00233 0.00221 2.62857 R22 2.08436 -0.00005 0.00000 0.00954 0.00954 2.09390 R23 2.07061 -0.00023 0.00000 -0.00727 -0.00727 2.06334 R24 2.68801 0.00004 0.00000 -0.00779 -0.00815 2.67986 R25 2.68744 0.00010 0.00000 -0.00226 -0.00325 2.68420 A1 2.06849 0.00003 0.00000 0.00219 0.00285 2.07134 A2 2.09724 -0.00004 0.00000 -0.00097 -0.00127 2.09596 A3 2.09118 0.00000 0.00000 -0.00113 -0.00156 2.08962 A4 2.10402 0.00000 0.00000 0.00720 0.00674 2.11076 A5 2.07696 0.00001 0.00000 0.00050 -0.00033 2.07663 A6 1.70583 -0.00004 0.00000 -0.01977 -0.01893 1.68690 A7 2.02331 0.00003 0.00000 0.00106 0.00216 2.02547 A8 1.64213 -0.00005 0.00000 -0.00084 -0.00210 1.64003 A9 1.73625 -0.00001 0.00000 0.00044 0.00075 1.73701 A10 1.96894 0.00004 0.00000 -0.00006 -0.00042 1.96852 A11 1.88572 -0.00004 0.00000 0.00185 0.00197 1.88769 A12 1.92339 0.00000 0.00000 -0.00115 -0.00104 1.92235 A13 1.90517 -0.00001 0.00000 0.00010 0.00003 1.90521 A14 1.93694 -0.00001 0.00000 0.00038 0.00065 1.93760 A15 1.83824 0.00002 0.00000 -0.00113 -0.00119 1.83705 A16 1.96894 0.00003 0.00000 -0.00024 -0.00055 1.96839 A17 1.90503 0.00000 0.00000 0.00151 0.00143 1.90646 A18 1.93708 -0.00001 0.00000 -0.00075 -0.00049 1.93659 A19 1.88606 -0.00004 0.00000 -0.00040 -0.00031 1.88575 A20 1.92332 0.00000 0.00000 -0.00109 -0.00099 1.92233 A21 1.83796 0.00001 0.00000 0.00112 0.00107 1.83903 A22 2.10504 -0.00001 0.00000 -0.00082 -0.00123 2.10381 A23 2.02356 0.00004 0.00000 -0.00161 -0.00051 2.02305 A24 1.64036 -0.00005 0.00000 0.01324 0.01199 1.65235 A25 2.07723 0.00001 0.00000 -0.00205 -0.00275 2.07448 A26 1.70391 -0.00004 0.00000 -0.00318 -0.00235 1.70156 A27 1.73631 0.00001 0.00000 0.00102 0.00129 1.73760 A28 2.06902 0.00001 0.00000 -0.00239 -0.00177 2.06725 A29 2.09105 0.00001 0.00000 0.00008 -0.00034 2.09071 A30 2.09700 -0.00003 0.00000 0.00083 0.00053 2.09753 A31 1.86671 0.00001 0.00000 0.01038 0.01053 1.87724 A32 1.54461 -0.00001 0.00000 0.01034 0.00981 1.55442 A33 1.80282 -0.00017 0.00000 -0.02887 -0.02415 1.77867 A34 2.21935 -0.00002 0.00000 -0.00283 -0.00144 2.21791 A35 1.90571 0.00004 0.00000 -0.00861 -0.01541 1.89029 A36 2.02237 0.00006 0.00000 0.01486 0.01857 2.04094 A37 1.86877 0.00000 0.00000 -0.00837 -0.00801 1.86076 A38 1.54744 -0.00002 0.00000 -0.01432 -0.01466 1.53278 A39 1.80305 -0.00021 0.00000 -0.03260 -0.02823 1.77482 A40 2.21785 -0.00001 0.00000 0.01058 0.01174 2.22959 A41 1.90504 0.00007 0.00000 -0.00209 -0.00972 1.89533 A42 2.02157 0.00005 0.00000 0.02215 0.02546 2.04703 A43 1.92162 0.00022 0.00000 0.00795 0.00764 1.92926 A44 1.91821 -0.00018 0.00000 0.00566 0.01023 1.92844 A45 1.91823 -0.00017 0.00000 0.00557 0.01018 1.92841 A46 1.91372 -0.00014 0.00000 -0.00332 0.00281 1.91653 A47 1.91428 -0.00014 0.00000 -0.00871 -0.00255 1.91173 A48 1.87727 0.00041 0.00000 -0.00758 -0.02945 1.84782 A49 1.86378 -0.00027 0.00000 -0.01801 -0.04364 1.82014 A50 1.86396 -0.00026 0.00000 -0.01975 -0.04692 1.81704 D1 0.58601 -0.00010 0.00000 -0.01653 -0.01652 0.56948 D2 -2.98861 0.00002 0.00000 0.00649 0.00697 -2.98165 D3 -1.14924 -0.00002 0.00000 -0.00495 -0.00375 -1.15299 D4 -2.80024 -0.00014 0.00000 -0.01628 -0.01668 -2.81691 D5 -0.09167 -0.00002 0.00000 0.00674 0.00681 -0.08486 D6 1.74770 -0.00006 0.00000 -0.00470 -0.00390 1.74380 D7 -0.00070 0.00001 0.00000 0.00755 0.00754 0.00684 D8 2.89781 -0.00004 0.00000 0.00090 0.00052 2.89833 D9 -2.89852 0.00005 0.00000 0.00728 0.00766 -2.89086 D10 0.00000 0.00000 0.00000 0.00063 0.00064 0.00063 D11 -0.55658 0.00008 0.00000 0.02430 0.02456 -0.53202 D12 1.55110 0.00007 0.00000 0.02565 0.02569 1.57679 D13 -2.73222 0.00007 0.00000 0.02472 0.02482 -2.70740 D14 3.00536 -0.00002 0.00000 0.00215 0.00236 3.00772 D15 -1.17015 -0.00003 0.00000 0.00350 0.00349 -1.16666 D16 0.82972 -0.00004 0.00000 0.00257 0.00261 0.83234 D17 1.21445 0.00001 0.00000 0.00189 0.00221 1.21666 D18 -2.96106 0.00000 0.00000 0.00324 0.00333 -2.95773 D19 -0.96119 -0.00001 0.00000 0.00232 0.00246 -0.95873 D20 0.99300 0.00000 0.00000 0.01254 0.01131 1.00431 D21 -3.04601 -0.00001 0.00000 0.01668 0.01685 -3.02916 D22 -1.01707 0.00002 0.00000 0.03296 0.03740 -0.97968 D23 -1.12933 0.00002 0.00000 0.00865 0.00788 -1.12145 D24 1.11484 0.00000 0.00000 0.01280 0.01342 1.12826 D25 -3.13941 0.00003 0.00000 0.02908 0.03397 -3.10544 D26 3.10918 -0.00001 0.00000 0.00768 0.00601 3.11519 D27 -0.92983 -0.00002 0.00000 0.01182 0.01155 -0.91829 D28 1.09910 0.00001 0.00000 0.02810 0.03210 1.13120 D29 0.00305 -0.00001 0.00000 -0.02190 -0.02188 -0.01883 D30 2.09992 -0.00003 0.00000 -0.02152 -0.02165 2.07827 D31 -2.16518 -0.00002 0.00000 -0.01970 -0.01978 -2.18496 D32 -2.09349 0.00003 0.00000 -0.02427 -0.02412 -2.11761 D33 0.00338 0.00000 0.00000 -0.02389 -0.02388 -0.02050 D34 2.02146 0.00001 0.00000 -0.02206 -0.02202 1.99945 D35 2.17126 0.00002 0.00000 -0.02316 -0.02307 2.14819 D36 -2.01505 -0.00001 0.00000 -0.02278 -0.02283 -2.03789 D37 0.00303 0.00000 0.00000 -0.02096 -0.02097 -0.01794 D38 0.55138 -0.00008 0.00000 0.01418 0.01395 0.56534 D39 -3.00660 0.00001 0.00000 0.00225 0.00200 -3.00459 D40 -1.21649 0.00000 0.00000 0.00991 0.00955 -1.20694 D41 -1.55635 -0.00007 0.00000 0.01271 0.01272 -1.54363 D42 1.16885 0.00002 0.00000 0.00078 0.00077 1.16962 D43 2.95896 0.00001 0.00000 0.00844 0.00832 2.96728 D44 2.72715 -0.00007 0.00000 0.01218 0.01215 2.73930 D45 -0.83083 0.00002 0.00000 0.00025 0.00020 -0.83064 D46 0.95927 0.00001 0.00000 0.00791 0.00774 0.96702 D47 -0.58342 0.00009 0.00000 -0.00573 -0.00578 -0.58920 D48 2.80211 0.00013 0.00000 0.00105 0.00139 2.80350 D49 2.98712 -0.00001 0.00000 0.00645 0.00598 2.99310 D50 0.08946 0.00003 0.00000 0.01323 0.01316 0.10262 D51 1.14878 0.00000 0.00000 0.00778 0.00668 1.15546 D52 -1.74888 0.00005 0.00000 0.01457 0.01386 -1.73502 D53 1.12759 -0.00002 0.00000 0.00392 0.00466 1.13224 D54 -1.11669 0.00000 0.00000 0.00094 0.00012 -1.11657 D55 3.13747 -0.00005 0.00000 -0.01446 -0.01918 3.11829 D56 -0.99512 0.00001 0.00000 0.00263 0.00389 -0.99123 D57 3.04379 0.00002 0.00000 -0.00035 -0.00065 3.04314 D58 1.01476 -0.00002 0.00000 -0.01575 -0.01995 0.99482 D59 -3.11105 0.00000 0.00000 0.00539 0.00708 -3.10398 D60 0.92786 0.00002 0.00000 0.00241 0.00254 0.93040 D61 -1.10117 -0.00002 0.00000 -0.01299 -0.01676 -1.11793 D62 0.00123 0.00000 0.00000 -0.00883 -0.00884 -0.00760 D63 -1.77238 0.00003 0.00000 0.01235 0.01215 -1.76024 D64 1.94195 -0.00020 0.00000 -0.05160 -0.04938 1.89258 D65 1.77004 -0.00001 0.00000 0.01235 0.01248 1.78252 D66 -0.00358 0.00002 0.00000 0.03353 0.03347 0.02988 D67 -2.57243 -0.00021 0.00000 -0.03042 -0.02806 -2.60049 D68 -1.93851 0.00018 0.00000 0.02338 0.02097 -1.91754 D69 2.57106 0.00021 0.00000 0.04457 0.04195 2.61301 D70 0.00221 -0.00003 0.00000 -0.01938 -0.01957 -0.01736 D71 -2.06014 0.00000 0.00000 -0.21677 -0.21349 -2.27363 D72 -0.07838 -0.00005 0.00000 -0.22244 -0.21892 -0.29729 D73 2.56746 0.00008 0.00000 -0.21812 -0.21722 2.35024 D74 2.05885 0.00002 0.00000 0.22684 0.22312 2.28197 D75 0.07490 0.00009 0.00000 0.25294 0.24901 0.32391 D76 -2.56561 -0.00009 0.00000 0.20012 0.19829 -2.36732 D77 -1.96460 0.00020 0.00000 0.37014 0.37299 -1.59161 D78 2.20400 0.00013 0.00000 0.35881 0.35500 2.55900 D79 0.12335 0.00014 0.00000 0.37557 0.37340 0.49675 D80 1.96589 -0.00022 0.00000 -0.38156 -0.38434 1.58155 D81 -2.20233 -0.00015 0.00000 -0.37372 -0.36993 -2.57226 D82 -0.12204 -0.00015 0.00000 -0.38705 -0.38479 -0.50682 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.691181 0.001800 NO RMS Displacement 0.101666 0.001200 NO Predicted change in Energy=-4.961562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.411536 1.153600 0.087100 2 6 0 2.718392 0.492214 -1.086117 3 6 0 3.695471 1.083535 -2.080513 4 6 0 3.694107 2.642408 -2.074341 5 6 0 2.696438 3.224538 -1.092933 6 6 0 2.403782 2.564173 0.086898 7 1 0 1.964651 0.612300 0.916955 8 1 0 2.580341 -0.586819 -1.135151 9 1 0 4.702152 0.722728 -1.827410 10 1 0 4.693994 3.004068 -1.798000 11 1 0 2.556777 4.303583 -1.139945 12 1 0 1.951835 3.101722 0.916246 13 1 0 3.509195 3.039121 -3.081754 14 1 0 3.493233 0.693378 -3.087306 15 6 0 0.864045 2.554071 -2.271221 16 6 0 0.851956 1.171190 -2.272577 17 6 0 -1.025284 1.870520 -1.322544 18 1 0 1.168518 3.204661 -3.080635 19 1 0 1.165913 0.507184 -3.066314 20 1 0 -1.799391 1.866917 -2.115325 21 1 0 -1.489229 1.872845 -0.334141 22 8 0 -0.179908 3.000876 -1.459286 23 8 0 -0.180046 0.735852 -1.447788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381314 0.000000 3 C 2.520306 1.514320 0.000000 4 C 2.921192 2.559676 1.558886 0.000000 5 C 2.400506 2.732420 2.560717 1.515711 0.000000 6 C 1.410594 2.401656 2.925477 2.518335 1.383376 7 H 1.086909 2.143558 3.493223 4.007519 3.376232 8 H 2.133414 1.088934 2.219753 3.542663 3.813359 9 H 3.016276 2.130248 1.098931 2.182270 3.289589 10 H 3.491052 3.274017 2.182959 1.098606 2.129779 11 H 3.383656 3.815173 3.542598 2.219486 1.089061 12 H 2.166561 3.377365 4.011721 3.491432 2.146234 13 H 3.847295 3.330867 2.204881 1.098387 2.156470 14 H 3.385074 2.155366 1.098524 2.205713 3.319514 15 C 3.149241 3.015680 3.196219 2.838277 2.279375 16 C 2.828546 2.313499 2.851341 3.206494 3.001651 17 C 3.783226 3.996340 4.845553 4.840833 3.967027 18 H 3.973222 3.706424 3.447450 2.776213 2.507169 19 H 3.451586 2.516266 2.775364 3.454701 3.690630 20 H 4.805352 4.833161 5.550532 5.548116 4.806340 21 H 3.988826 4.491735 5.527562 5.521549 4.463480 22 O 3.538265 3.851335 4.368144 3.938882 2.908197 23 O 3.040838 2.931060 3.942190 4.363095 3.820163 6 7 8 9 10 6 C 0.000000 7 H 2.166019 0.000000 8 H 3.384277 2.455219 0.000000 9 H 3.512549 3.877840 2.587705 0.000000 10 H 2.998569 4.532200 4.219167 2.281544 0.000000 11 H 2.134034 4.266968 4.890462 4.230575 2.586402 12 H 1.086754 2.489454 4.267152 4.555382 3.859547 13 H 3.389376 4.925926 4.218942 2.891747 1.747284 14 H 3.842180 4.286868 2.506627 1.746335 2.905758 15 C 2.816312 3.891821 3.755198 4.275728 3.885221 16 C 3.148918 3.423968 2.715078 3.901705 4.283214 17 C 3.771760 3.941850 4.367398 5.863091 5.849883 18 H 3.459677 4.830620 4.489262 4.496347 3.756910 19 H 3.963113 4.063921 2.631889 3.753176 4.504487 20 H 4.796104 4.993676 5.115039 6.607733 6.599838 21 H 3.976273 3.883749 4.822134 6.471926 6.454053 22 O 3.042507 3.993864 4.538237 5.399999 4.885659 23 O 3.517696 3.194840 3.076839 4.896953 5.387367 11 12 13 14 15 11 H 0.000000 12 H 2.457306 0.000000 13 H 2.505311 4.291072 0.000000 14 H 4.207463 4.919803 2.345804 0.000000 15 C 2.684384 3.412207 2.808746 3.322770 0.000000 16 C 3.741811 3.886551 3.347365 2.805072 1.382934 17 C 4.334086 3.923172 5.002195 4.991697 2.221890 18 H 2.627008 4.074217 2.346524 3.422117 1.082185 19 H 4.478621 4.817684 3.449915 2.334850 2.216538 20 H 5.085755 4.978641 5.521697 5.507614 2.755064 21 H 4.788317 3.861934 5.821840 5.813432 3.123179 22 O 3.047699 3.193376 4.030304 4.633245 1.395963 23 O 4.507070 3.966222 4.646009 4.022785 2.252574 16 17 18 19 20 16 C 0.000000 17 C 2.217128 0.000000 18 H 2.210921 3.111846 0.000000 19 H 1.081430 3.114605 2.697516 0.000000 20 H 2.745616 1.108042 3.395566 3.397982 0.000000 21 H 3.119455 1.091875 4.047294 4.047169 1.807996 22 O 2.252540 1.418120 2.118622 3.257648 2.083020 23 O 1.390980 1.420417 3.252666 2.117433 2.084992 21 22 23 21 H 0.000000 22 O 2.062214 0.000000 23 O 2.060806 2.265053 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842879 -0.720734 1.455320 2 6 0 1.127617 -1.368531 0.269018 3 6 0 2.080444 -0.762290 -0.739822 4 6 0 2.071996 0.796412 -0.717445 5 6 0 1.092873 1.363579 0.291030 6 6 0 0.828593 0.689712 1.469923 7 1 0 0.416366 -1.272695 2.288864 8 1 0 0.993545 -2.447661 0.211746 9 1 0 3.093971 -1.120792 -0.512029 10 1 0 3.075883 1.160058 -0.458776 11 1 0 0.947244 2.442361 0.258211 12 1 0 0.392013 1.216511 2.314266 13 1 0 1.863733 1.202556 -1.716508 14 1 0 1.858515 -1.143056 -1.746063 15 6 0 -0.761192 0.696378 -0.854761 16 6 0 -0.766905 -0.686458 -0.870211 17 6 0 -2.626602 -0.006043 0.126893 18 1 0 -0.477125 1.356721 -1.663696 19 1 0 -0.466936 -1.340742 -1.677319 20 1 0 -3.417473 -0.005252 -0.649174 21 1 0 -3.069295 -0.016125 1.124947 22 8 0 -1.789588 1.129746 -0.016128 23 8 0 -1.778995 -1.135251 -0.028139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700351 0.9967446 0.9245806 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 649.6587554631 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005818 -0.000947 -0.002313 Ang= -0.73 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) = -500.489895148 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319003 -0.000029478 0.000743474 2 6 -0.000390872 -0.000367830 -0.000622246 3 6 0.000097837 0.000499270 0.000000223 4 6 -0.000492965 -0.000410420 -0.000012643 5 6 0.000267145 0.000100274 0.000097830 6 6 0.000158008 0.000231652 -0.000002513 7 1 -0.000093120 0.000002286 -0.000028556 8 1 0.000258665 -0.000014340 -0.000012970 9 1 -0.000140570 0.000007052 0.000075189 10 1 -0.000074245 -0.000023121 0.000102880 11 1 -0.000019124 -0.000048806 -0.000163721 12 1 -0.000186607 -0.000018126 -0.000052052 13 1 -0.000010156 -0.000121509 0.000077766 14 1 -0.000048790 0.000128152 0.000107718 15 6 0.001383460 0.001648340 -0.000892162 16 6 0.003984181 -0.001573478 -0.000211483 17 6 0.001611051 -0.000414671 0.003353698 18 1 0.000083017 0.000081354 0.000073021 19 1 -0.000157393 0.000030511 -0.000183715 20 1 0.002292735 -0.000147157 0.000305326 21 1 0.000717029 0.000198543 0.000691309 22 8 -0.003781928 0.002090711 -0.001654938 23 8 -0.005776363 -0.001849209 -0.001791437 ------------------------------------------------------------------- Cartesian Forces: Max 0.005776363 RMS 0.001251860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002985368 RMS 0.000576626 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00187 0.00292 0.00413 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02831 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05188 Eigenvalues --- 0.05188 0.05473 0.07196 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08523 0.09186 0.09355 Eigenvalues --- 0.09511 0.09996 0.10655 0.10954 0.11803 Eigenvalues --- 0.11869 0.12543 0.14557 0.18546 0.18959 Eigenvalues --- 0.22665 0.25187 0.25516 0.25887 0.28321 Eigenvalues --- 0.28655 0.29879 0.30408 0.31510 0.31777 Eigenvalues --- 0.31910 0.32732 0.33952 0.35263 0.35269 Eigenvalues --- 0.35972 0.36063 0.36911 0.38788 0.39038 Eigenvalues --- 0.41432 0.41523 0.43839 Eigenvectors required to have negative eigenvalues: R15 R6 D69 D67 D73 1 -0.56285 -0.56098 -0.17521 0.17447 -0.15603 D76 R17 D1 D47 D38 1 0.15463 0.12353 0.11776 -0.11774 0.11203 RFO step: Lambda0=1.061476725D-05 Lambda=-1.78675570D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05535124 RMS(Int)= 0.00369685 Iteration 2 RMS(Cart)= 0.00444277 RMS(Int)= 0.00122903 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00122902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00071 0.00000 0.00266 0.00250 2.61281 R2 2.66564 0.00053 0.00000 0.00269 0.00234 2.66797 R3 2.05396 0.00002 0.00000 0.00033 0.00033 2.05429 R4 2.86165 -0.00009 0.00000 0.00001 0.00028 2.86193 R5 2.05779 -0.00002 0.00000 -0.00007 -0.00007 2.05772 R6 4.37188 -0.00021 0.00000 -0.01198 -0.01212 4.35976 R7 2.94587 -0.00024 0.00000 -0.00346 -0.00272 2.94315 R8 2.07668 -0.00011 0.00000 -0.00039 -0.00039 2.07629 R9 2.07591 -0.00014 0.00000 -0.00036 -0.00036 2.07555 R10 2.86428 -0.00030 0.00000 -0.00242 -0.00212 2.86216 R11 2.07607 -0.00005 0.00000 0.00023 0.00023 2.07630 R12 2.07565 -0.00011 0.00000 -0.00031 -0.00031 2.07534 R13 2.61420 0.00020 0.00000 -0.00091 -0.00109 2.61312 R14 2.05803 -0.00004 0.00000 -0.00033 -0.00033 2.05770 R15 4.30739 -0.00024 0.00000 0.03790 0.03781 4.34521 R16 2.05367 0.00003 0.00000 0.00060 0.00060 2.05426 R17 2.61337 0.00211 0.00000 0.00153 0.00134 2.61470 R18 2.04503 0.00002 0.00000 -0.00137 -0.00137 2.04367 R19 2.63799 0.00186 0.00000 -0.00359 -0.00336 2.63463 R20 2.04361 0.00007 0.00000 -0.00024 -0.00024 2.04337 R21 2.62857 0.00299 0.00000 0.00581 0.00571 2.63428 R22 2.09390 -0.00182 0.00000 -0.00764 -0.00764 2.08626 R23 2.06334 0.00032 0.00000 0.00360 0.00360 2.06694 R24 2.67986 -0.00011 0.00000 0.00529 0.00526 2.68512 R25 2.68420 -0.00072 0.00000 0.00047 0.00018 2.68438 A1 2.07134 -0.00009 0.00000 -0.00203 -0.00181 2.06952 A2 2.09596 0.00002 0.00000 0.00039 0.00029 2.09625 A3 2.08962 0.00006 0.00000 0.00062 0.00047 2.09010 A4 2.11076 -0.00030 0.00000 -0.00322 -0.00335 2.10741 A5 2.07663 0.00013 0.00000 0.00147 0.00119 2.07782 A6 1.68690 0.00017 0.00000 0.00972 0.00999 1.69689 A7 2.02547 0.00014 0.00000 -0.00245 -0.00209 2.02337 A8 1.64003 -0.00013 0.00000 0.00057 0.00017 1.64019 A9 1.73701 0.00002 0.00000 -0.00010 0.00000 1.73700 A10 1.96852 0.00019 0.00000 0.00107 0.00095 1.96947 A11 1.88769 -0.00012 0.00000 -0.00135 -0.00131 1.88638 A12 1.92235 -0.00004 0.00000 -0.00007 -0.00003 1.92232 A13 1.90521 -0.00005 0.00000 0.00038 0.00036 1.90556 A14 1.93760 -0.00007 0.00000 -0.00089 -0.00081 1.93679 A15 1.83705 0.00008 0.00000 0.00084 0.00082 1.83787 A16 1.96839 0.00033 0.00000 0.00131 0.00123 1.96962 A17 1.90646 -0.00011 0.00000 -0.00093 -0.00097 1.90549 A18 1.93659 -0.00012 0.00000 -0.00023 -0.00015 1.93644 A19 1.88575 -0.00017 0.00000 -0.00105 -0.00103 1.88472 A20 1.92233 -0.00005 0.00000 0.00107 0.00109 1.92342 A21 1.83903 0.00010 0.00000 -0.00033 -0.00035 1.83868 A22 2.10381 -0.00022 0.00000 0.00077 0.00063 2.10444 A23 2.02305 0.00012 0.00000 0.00019 0.00053 2.02357 A24 1.65235 -0.00013 0.00000 -0.00612 -0.00652 1.64583 A25 2.07448 0.00012 0.00000 0.00319 0.00295 2.07742 A26 1.70156 0.00021 0.00000 -0.00129 -0.00100 1.70056 A27 1.73760 -0.00014 0.00000 -0.00245 -0.00237 1.73523 A28 2.06725 0.00010 0.00000 0.00126 0.00146 2.06871 A29 2.09071 -0.00005 0.00000 -0.00051 -0.00064 2.09007 A30 2.09753 -0.00005 0.00000 -0.00055 -0.00064 2.09690 A31 1.87724 -0.00018 0.00000 -0.00760 -0.00757 1.86967 A32 1.55442 0.00027 0.00000 -0.00576 -0.00598 1.54844 A33 1.77867 0.00008 0.00000 0.00548 0.00700 1.78566 A34 2.21791 -0.00019 0.00000 0.00150 0.00198 2.21989 A35 1.89029 0.00007 0.00000 0.01330 0.01117 1.90147 A36 2.04094 0.00002 0.00000 -0.01086 -0.00974 2.03119 A37 1.86076 -0.00006 0.00000 0.00586 0.00599 1.86675 A38 1.53278 0.00035 0.00000 0.01065 0.01052 1.54330 A39 1.77482 0.00043 0.00000 0.01291 0.01416 1.78897 A40 2.22959 -0.00025 0.00000 -0.00764 -0.00727 2.22232 A41 1.89533 -0.00025 0.00000 0.00840 0.00598 1.90131 A42 2.04703 0.00016 0.00000 -0.01624 -0.01514 2.03189 A43 1.92926 0.00122 0.00000 0.00305 0.00289 1.93215 A44 1.92844 -0.00160 0.00000 -0.01544 -0.01380 1.91464 A45 1.92841 -0.00174 0.00000 -0.01620 -0.01454 1.91387 A46 1.91653 -0.00023 0.00000 -0.00391 -0.00232 1.91421 A47 1.91173 -0.00002 0.00000 0.00171 0.00334 1.91507 A48 1.84782 0.00240 0.00000 0.03184 0.02514 1.87296 A49 1.82014 -0.00051 0.00000 0.03563 0.02765 1.84779 A50 1.81704 -0.00058 0.00000 0.03972 0.03103 1.84807 D1 0.56948 -0.00005 0.00000 0.00772 0.00773 0.57721 D2 -2.98165 -0.00011 0.00000 -0.00450 -0.00435 -2.98600 D3 -1.15299 0.00006 0.00000 0.00165 0.00203 -1.15096 D4 -2.81691 -0.00009 0.00000 0.00315 0.00303 -2.81388 D5 -0.08486 -0.00015 0.00000 -0.00907 -0.00905 -0.09391 D6 1.74380 0.00002 0.00000 -0.00292 -0.00267 1.74113 D7 0.00684 -0.00007 0.00000 -0.00714 -0.00714 -0.00030 D8 2.89833 -0.00005 0.00000 -0.00632 -0.00644 2.89189 D9 -2.89086 -0.00003 0.00000 -0.00256 -0.00244 -2.89330 D10 0.00063 -0.00001 0.00000 -0.00174 -0.00174 -0.00110 D11 -0.53202 0.00001 0.00000 -0.00846 -0.00838 -0.54040 D12 1.57679 -0.00001 0.00000 -0.00824 -0.00823 1.56856 D13 -2.70740 -0.00001 0.00000 -0.00803 -0.00800 -2.71540 D14 3.00772 0.00006 0.00000 0.00253 0.00259 3.01031 D15 -1.16666 0.00005 0.00000 0.00275 0.00274 -1.16392 D16 0.83234 0.00005 0.00000 0.00296 0.00297 0.83531 D17 1.21666 0.00008 0.00000 0.00278 0.00289 1.21954 D18 -2.95773 0.00006 0.00000 0.00301 0.00304 -2.95469 D19 -0.95873 0.00006 0.00000 0.00322 0.00327 -0.95546 D20 1.00431 -0.00009 0.00000 -0.00449 -0.00489 0.99943 D21 -3.02916 -0.00024 0.00000 -0.00771 -0.00762 -3.03678 D22 -0.97968 0.00002 0.00000 -0.02122 -0.01976 -0.99944 D23 -1.12145 0.00022 0.00000 -0.00281 -0.00307 -1.12452 D24 1.12826 0.00007 0.00000 -0.00603 -0.00581 1.12245 D25 -3.10544 0.00033 0.00000 -0.01954 -0.01795 -3.12339 D26 3.11519 0.00010 0.00000 -0.00040 -0.00096 3.11423 D27 -0.91829 -0.00005 0.00000 -0.00363 -0.00370 -0.92198 D28 1.13120 0.00021 0.00000 -0.01713 -0.01583 1.11536 D29 -0.01883 0.00003 0.00000 0.00728 0.00729 -0.01155 D30 2.07827 -0.00005 0.00000 0.00616 0.00612 2.08439 D31 -2.18496 -0.00006 0.00000 0.00507 0.00504 -2.17992 D32 -2.11761 0.00009 0.00000 0.00804 0.00808 -2.10953 D33 -0.02050 0.00001 0.00000 0.00692 0.00692 -0.01359 D34 1.99945 0.00000 0.00000 0.00583 0.00584 2.00529 D35 2.14819 0.00007 0.00000 0.00731 0.00734 2.15553 D36 -2.03789 -0.00001 0.00000 0.00619 0.00617 -2.03171 D37 -0.01794 -0.00003 0.00000 0.00510 0.00509 -0.01284 D38 0.56534 -0.00006 0.00000 -0.00644 -0.00651 0.55883 D39 -3.00459 0.00002 0.00000 0.00460 0.00451 -3.00008 D40 -1.20694 -0.00018 0.00000 -0.00129 -0.00142 -1.20837 D41 -1.54363 0.00000 0.00000 -0.00538 -0.00537 -1.54900 D42 1.16962 0.00007 0.00000 0.00566 0.00565 1.17528 D43 2.96728 -0.00013 0.00000 -0.00023 -0.00028 2.96699 D44 2.73930 0.00000 0.00000 -0.00496 -0.00496 2.73433 D45 -0.83064 0.00008 0.00000 0.00608 0.00606 -0.82458 D46 0.96702 -0.00013 0.00000 0.00019 0.00012 0.96714 D47 -0.58920 0.00016 0.00000 0.00644 0.00642 -0.58277 D48 2.80350 0.00014 0.00000 0.00561 0.00572 2.80922 D49 2.99310 0.00008 0.00000 -0.00418 -0.00433 2.98877 D50 0.10262 0.00006 0.00000 -0.00501 -0.00504 0.09758 D51 1.15546 0.00009 0.00000 -0.00143 -0.00177 1.15369 D52 -1.73502 0.00007 0.00000 -0.00226 -0.00248 -1.73750 D53 1.13224 -0.00019 0.00000 -0.00296 -0.00271 1.12953 D54 -1.11657 -0.00005 0.00000 -0.00053 -0.00082 -1.11738 D55 3.11829 -0.00014 0.00000 0.01143 0.00995 3.12824 D56 -0.99123 0.00002 0.00000 -0.00226 -0.00187 -0.99310 D57 3.04314 0.00016 0.00000 0.00017 0.00003 3.04317 D58 0.99482 0.00007 0.00000 0.01213 0.01080 1.00561 D59 -3.10398 -0.00013 0.00000 -0.00461 -0.00407 -3.10804 D60 0.93040 0.00001 0.00000 -0.00219 -0.00217 0.92823 D61 -1.11793 -0.00008 0.00000 0.00978 0.00859 -1.10933 D62 -0.00760 -0.00001 0.00000 0.00380 0.00380 -0.00380 D63 -1.76024 -0.00032 0.00000 -0.01200 -0.01203 -1.77226 D64 1.89258 0.00035 0.00000 0.02480 0.02543 1.91801 D65 1.78252 0.00011 0.00000 -0.00963 -0.00966 1.77286 D66 0.02988 -0.00020 0.00000 -0.02544 -0.02549 0.00440 D67 -2.60049 0.00047 0.00000 0.01137 0.01197 -2.58852 D68 -1.91754 -0.00005 0.00000 -0.00498 -0.00573 -1.92327 D69 2.61301 -0.00036 0.00000 -0.02079 -0.02156 2.59145 D70 -0.01736 0.00031 0.00000 0.01602 0.01590 -0.00146 D71 -2.27363 0.00130 0.00000 0.11408 0.11485 -2.15878 D72 -0.29729 0.00117 0.00000 0.11301 0.11380 -0.18350 D73 2.35024 0.00095 0.00000 0.12060 0.12058 2.47082 D74 2.28197 -0.00155 0.00000 -0.12167 -0.12261 2.15936 D75 0.32391 -0.00158 0.00000 -0.13701 -0.13804 0.18587 D76 -2.36732 -0.00088 0.00000 -0.10648 -0.10693 -2.47425 D77 -1.59161 0.00019 0.00000 -0.19059 -0.18955 -1.78115 D78 2.55900 -0.00013 0.00000 -0.18161 -0.18264 2.37635 D79 0.49675 -0.00134 0.00000 -0.19947 -0.19975 0.29700 D80 1.58155 0.00016 0.00000 0.20019 0.19918 1.78073 D81 -2.57226 0.00053 0.00000 0.19457 0.19554 -2.37672 D82 -0.50682 0.00159 0.00000 0.20856 0.20891 -0.29792 Item Value Threshold Converged? Maximum Force 0.002985 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.359470 0.001800 NO RMS Displacement 0.055259 0.001200 NO Predicted change in Energy=-1.178147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373928 1.155605 0.078133 2 6 0 2.697485 0.494627 -1.092382 3 6 0 3.698842 1.084679 -2.063332 4 6 0 3.700809 2.642116 -2.057875 5 6 0 2.689755 3.228186 -1.094406 6 6 0 2.369659 2.567429 0.077378 7 1 0 1.909390 0.615148 0.899025 8 1 0 2.562352 -0.584578 -1.144886 9 1 0 4.697909 0.721457 -1.785608 10 1 0 4.696934 3.000745 -1.764060 11 1 0 2.550663 4.306840 -1.147673 12 1 0 1.900952 3.105911 0.897178 13 1 0 3.535586 3.038542 -3.068637 14 1 0 3.519647 0.695378 -3.074605 15 6 0 0.868071 2.552582 -2.324120 16 6 0 0.865700 1.168944 -2.322217 17 6 0 -0.997459 1.865042 -1.278534 18 1 0 1.195586 3.204628 -3.122325 19 1 0 1.193815 0.511586 -3.115587 20 1 0 -1.882538 1.864189 -1.938423 21 1 0 -1.299006 1.868019 -0.227147 22 8 0 -0.198444 3.008139 -1.550323 23 8 0 -0.201153 0.719449 -1.545674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382638 0.000000 3 C 2.519186 1.514471 0.000000 4 C 2.921106 2.559403 1.557447 0.000000 5 C 2.402121 2.733571 2.559627 1.514589 0.000000 6 C 1.411831 2.402565 2.923681 2.517309 1.382801 7 H 1.087085 2.145069 3.492586 4.007623 3.377974 8 H 2.135303 1.088898 2.218461 3.541353 3.815225 9 H 3.010466 2.129251 1.098725 2.181116 3.285443 10 H 3.492073 3.275603 2.181068 1.098730 2.128129 11 H 3.385870 3.815440 3.541054 2.218696 1.088889 12 H 2.167541 3.378108 4.010287 3.490978 2.145593 13 H 3.846695 3.328589 2.203377 1.098222 2.156150 14 H 3.385888 2.155333 1.098335 2.203712 3.320395 15 C 3.160692 3.016474 3.199377 2.846631 2.299385 16 C 2.834892 2.307084 2.846193 3.205925 3.012502 17 C 3.702715 3.945289 4.824947 4.825447 3.935430 18 H 3.978683 3.704116 3.447019 2.779500 2.519037 19 H 3.465152 2.520848 2.776839 3.455855 3.701746 20 H 4.762992 4.854699 5.636935 5.638546 4.845484 21 H 3.753821 4.313557 5.381791 5.380422 4.302604 22 O 3.563825 3.861847 4.376267 3.949146 2.932230 23 O 3.075390 2.942468 3.951116 4.379989 3.854186 6 7 8 9 10 6 C 0.000000 7 H 2.167569 0.000000 8 H 3.386179 2.458307 0.000000 9 H 3.507005 3.872260 2.583961 0.000000 10 H 2.999144 4.533597 4.218336 2.279390 0.000000 11 H 2.135196 4.269520 4.891433 4.227600 2.586948 12 H 1.087069 2.490778 4.269330 4.550377 3.861446 13 H 3.388030 4.925414 4.216041 2.892411 1.747020 14 H 3.842141 4.288252 2.505697 1.746566 2.901422 15 C 2.832345 3.902136 3.755390 4.279097 3.895473 16 C 3.158434 3.431090 2.709165 3.895384 4.283152 17 C 3.697206 3.841064 4.323280 5.831134 5.826807 18 H 3.467357 4.835926 4.487359 4.496578 3.761103 19 H 3.975440 4.079202 2.637827 3.753873 4.504929 20 H 4.758065 4.897952 5.136458 6.680679 6.679193 21 H 3.747134 3.623776 4.665572 6.301301 6.292572 22 O 3.072261 4.021030 4.549064 5.409117 4.900048 23 O 3.557865 3.231381 3.081895 4.904934 5.407704 11 12 13 14 15 11 H 0.000000 12 H 2.458815 0.000000 13 H 2.503749 4.290018 0.000000 14 H 4.206502 4.919949 2.343226 0.000000 15 C 2.700475 3.427795 2.811779 3.323145 0.000000 16 C 3.750340 3.897190 3.343775 2.798891 1.383641 17 C 4.309139 3.830700 5.012991 4.999824 2.246367 18 H 2.636353 4.082118 2.346502 3.420508 1.081462 19 H 4.485273 4.830408 3.445519 2.333443 2.213186 20 H 5.122998 4.888487 5.657965 5.642751 2.861555 21 H 4.649212 3.610570 5.728654 5.718612 3.092272 22 O 3.066977 3.226032 4.031028 4.636432 1.394184 23 O 4.538752 4.010183 4.654119 4.022756 2.260441 16 17 18 19 20 16 C 0.000000 17 C 2.246149 0.000000 18 H 2.212014 3.162831 0.000000 19 H 1.081303 3.163588 2.693051 0.000000 20 H 2.860677 1.104001 3.559951 3.560786 0.000000 21 H 3.092567 1.093779 4.048650 4.049340 1.808034 22 O 2.260721 1.420903 2.110241 3.259020 2.072539 23 O 1.394001 1.420510 3.257732 2.110395 2.071651 21 22 23 21 H 0.000000 22 O 2.064438 0.000000 23 O 2.064705 2.288696 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820447 -0.709210 1.465802 2 6 0 1.110329 -1.367381 0.284926 3 6 0 2.082319 -0.774235 -0.713589 4 6 0 2.082914 0.783187 -0.704862 5 6 0 1.099855 1.366167 0.288974 6 6 0 0.814769 0.702607 1.468191 7 1 0 0.380613 -1.251883 2.298753 8 1 0 0.974781 -2.446612 0.234083 9 1 0 3.089428 -1.136998 -0.465939 10 1 0 3.086843 1.142237 -0.439497 11 1 0 0.958207 2.444786 0.242099 12 1 0 0.369676 1.238868 2.302479 13 1 0 1.887851 1.181571 -1.709518 14 1 0 1.874049 -1.161590 -1.720028 15 6 0 -0.756302 0.691255 -0.888456 16 6 0 -0.757257 -0.692386 -0.889444 17 6 0 -2.589822 -0.000439 0.209693 18 1 0 -0.452881 1.345324 -1.694489 19 1 0 -0.451807 -1.347726 -1.693462 20 1 0 -3.493795 -0.000825 -0.424067 21 1 0 -2.860536 0.000006 1.269441 22 8 0 -1.800210 1.144064 -0.082870 23 8 0 -1.800531 -1.144632 -0.083038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524324 0.9972542 0.9259073 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 648.8371295000 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004079 0.001367 0.001583 Ang= 0.53 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) = -500.490575695 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.000005654 0.000068068 -0.000162037 2 6 -0.000117311 0.000118194 0.000094762 3 6 0.000030056 -0.000076932 0.000000182 4 6 0.000034692 0.000064621 -0.000006062 5 6 0.000048575 -0.000064015 0.000137041 6 6 -0.000105671 -0.000096506 -0.000076583 7 1 0.000015692 0.000004785 0.000015994 8 1 -0.000023681 -0.000006213 0.000062321 9 1 0.000006422 -0.000006447 0.000000653 10 1 0.000010362 0.000006995 -0.000046864 11 1 -0.000040068 0.000007277 0.000029729 12 1 0.000008324 -0.000006723 0.000007534 13 1 -0.000024163 0.000021487 -0.000017990 14 1 0.000019300 -0.000017053 -0.000019416 15 6 -0.000769825 -0.000347485 0.000255893 16 6 -0.001034224 0.000364950 0.000435401 17 6 0.000304885 0.000205430 -0.001240550 18 1 0.000110881 0.000016383 0.000082578 19 1 0.000036536 0.000000686 0.000032484 20 1 -0.000612471 0.000053843 0.000277011 21 1 0.000239629 -0.000053816 -0.000129817 22 8 0.000733937 -0.000265450 0.000128765 23 8 0.001133777 0.000007919 0.000138974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240550 RMS 0.000306301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020594 RMS 0.000154633 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00023 0.00189 0.00398 0.00457 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02371 0.02528 0.02832 0.03217 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05474 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09437 Eigenvalues --- 0.09533 0.10113 0.10657 0.10960 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18599 0.18982 Eigenvalues --- 0.23118 0.25512 0.25769 0.25890 0.28656 Eigenvalues --- 0.29144 0.29884 0.30411 0.31512 0.31912 Eigenvalues --- 0.31963 0.32746 0.33963 0.35268 0.35271 Eigenvalues --- 0.35972 0.36064 0.37263 0.38790 0.39081 Eigenvalues --- 0.41531 0.41589 0.43843 Eigenvectors required to have negative eigenvalues: R15 R6 D67 D69 D73 1 0.56296 0.56088 -0.17444 0.17435 0.15684 D76 R17 D47 D1 D38 1 -0.15609 -0.12389 0.11781 -0.11747 -0.11218 RFO step: Lambda0=6.484446428D-07 Lambda=-2.58286845D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00939337 RMS(Int)= 0.00005895 Iteration 2 RMS(Cart)= 0.00006835 RMS(Int)= 0.00002073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61281 -0.00015 0.00000 0.00118 0.00119 2.61400 R2 2.66797 -0.00015 0.00000 -0.00079 -0.00077 2.66721 R3 2.05429 0.00000 0.00000 -0.00006 -0.00006 2.05423 R4 2.86193 0.00002 0.00000 0.00107 0.00106 2.86300 R5 2.05772 0.00001 0.00000 0.00009 0.00009 2.05781 R6 4.35976 -0.00004 0.00000 -0.02701 -0.02701 4.33275 R7 2.94315 0.00001 0.00000 0.00040 0.00038 2.94353 R8 2.07629 0.00001 0.00000 -0.00014 -0.00014 2.07615 R9 2.07555 0.00002 0.00000 -0.00015 -0.00015 2.07541 R10 2.86216 0.00002 0.00000 -0.00062 -0.00062 2.86154 R11 2.07630 0.00000 0.00000 0.00012 0.00012 2.07642 R12 2.07534 0.00003 0.00000 0.00035 0.00035 2.07569 R13 2.61312 -0.00007 0.00000 -0.00099 -0.00098 2.61214 R14 2.05770 0.00001 0.00000 0.00003 0.00003 2.05773 R15 4.34521 -0.00002 0.00000 0.02002 0.02001 4.36522 R16 2.05426 0.00000 0.00000 0.00009 0.00009 2.05435 R17 2.61470 -0.00032 0.00000 -0.00045 -0.00046 2.61424 R18 2.04367 -0.00002 0.00000 -0.00050 -0.00050 2.04317 R19 2.63463 -0.00085 0.00000 -0.00534 -0.00534 2.62929 R20 2.04337 -0.00001 0.00000 0.00054 0.00054 2.04391 R21 2.63428 -0.00102 0.00000 -0.00039 -0.00039 2.63389 R22 2.08626 0.00033 0.00000 0.00103 0.00103 2.08729 R23 2.06694 -0.00019 0.00000 -0.00047 -0.00047 2.06647 R24 2.68512 -0.00029 0.00000 0.00012 0.00012 2.68524 R25 2.68438 -0.00004 0.00000 -0.00079 -0.00079 2.68359 A1 2.06952 0.00002 0.00000 -0.00170 -0.00172 2.06781 A2 2.09625 0.00000 0.00000 0.00105 0.00106 2.09731 A3 2.09010 -0.00002 0.00000 0.00047 0.00048 2.09057 A4 2.10741 0.00005 0.00000 -0.00383 -0.00391 2.10350 A5 2.07782 -0.00003 0.00000 -0.00123 -0.00124 2.07658 A6 1.69689 -0.00005 0.00000 0.00597 0.00599 1.70288 A7 2.02337 -0.00002 0.00000 -0.00014 -0.00015 2.02322 A8 1.64019 0.00005 0.00000 0.00758 0.00759 1.64778 A9 1.73700 0.00001 0.00000 -0.00097 -0.00097 1.73604 A10 1.96947 -0.00004 0.00000 -0.00016 -0.00026 1.96921 A11 1.88638 0.00002 0.00000 -0.00145 -0.00142 1.88495 A12 1.92232 0.00001 0.00000 0.00074 0.00078 1.92309 A13 1.90556 0.00001 0.00000 0.00025 0.00029 1.90585 A14 1.93679 0.00002 0.00000 -0.00039 -0.00037 1.93642 A15 1.83787 -0.00001 0.00000 0.00105 0.00104 1.83891 A16 1.96962 -0.00006 0.00000 -0.00049 -0.00058 1.96904 A17 1.90549 0.00002 0.00000 -0.00024 -0.00021 1.90528 A18 1.93644 0.00003 0.00000 0.00057 0.00059 1.93703 A19 1.88472 0.00003 0.00000 0.00220 0.00223 1.88695 A20 1.92342 0.00001 0.00000 -0.00092 -0.00090 1.92252 A21 1.83868 -0.00002 0.00000 -0.00110 -0.00111 1.83757 A22 2.10444 0.00006 0.00000 0.00397 0.00391 2.10836 A23 2.02357 -0.00003 0.00000 0.00056 0.00056 2.02413 A24 1.64583 0.00004 0.00000 -0.00603 -0.00603 1.63981 A25 2.07742 -0.00002 0.00000 0.00008 0.00007 2.07749 A26 1.70056 -0.00007 0.00000 -0.00558 -0.00556 1.69500 A27 1.73523 0.00001 0.00000 0.00072 0.00073 1.73596 A28 2.06871 -0.00001 0.00000 0.00133 0.00131 2.07002 A29 2.09007 0.00000 0.00000 -0.00007 -0.00006 2.09001 A30 2.09690 0.00002 0.00000 -0.00066 -0.00065 2.09624 A31 1.86967 0.00003 0.00000 -0.00547 -0.00549 1.86417 A32 1.54844 -0.00002 0.00000 -0.00908 -0.00905 1.53939 A33 1.78566 -0.00022 0.00000 -0.00030 -0.00028 1.78538 A34 2.21989 0.00003 0.00000 0.00417 0.00410 2.22399 A35 1.90147 0.00010 0.00000 0.00140 0.00138 1.90285 A36 2.03119 -0.00003 0.00000 0.00287 0.00283 2.03402 A37 1.86675 0.00000 0.00000 0.00573 0.00571 1.87246 A38 1.54330 0.00002 0.00000 0.00801 0.00804 1.55134 A39 1.78897 -0.00027 0.00000 -0.00256 -0.00254 1.78644 A40 2.22232 -0.00001 0.00000 -0.00466 -0.00471 2.21761 A41 1.90131 0.00019 0.00000 -0.00071 -0.00072 1.90058 A42 2.03189 -0.00007 0.00000 -0.00111 -0.00114 2.03075 A43 1.93215 -0.00020 0.00000 -0.00241 -0.00241 1.92974 A44 1.91464 0.00033 0.00000 0.00360 0.00359 1.91823 A45 1.91387 0.00041 0.00000 0.00430 0.00429 1.91817 A46 1.91421 -0.00024 0.00000 -0.00338 -0.00338 1.91083 A47 1.91507 -0.00032 0.00000 -0.00198 -0.00198 1.91309 A48 1.87296 0.00003 0.00000 -0.00005 -0.00006 1.87290 A49 1.84779 -0.00019 0.00000 -0.00110 -0.00111 1.84667 A50 1.84807 -0.00024 0.00000 -0.00054 -0.00055 1.84752 D1 0.57721 0.00001 0.00000 0.00976 0.00974 0.58695 D2 -2.98600 0.00000 0.00000 -0.00424 -0.00424 -2.99024 D3 -1.15096 -0.00003 0.00000 -0.00208 -0.00208 -1.15304 D4 -2.81388 0.00002 0.00000 0.00901 0.00899 -2.80489 D5 -0.09391 0.00001 0.00000 -0.00499 -0.00499 -0.09890 D6 1.74113 -0.00002 0.00000 -0.00284 -0.00283 1.73830 D7 -0.00030 -0.00001 0.00000 -0.00230 -0.00230 -0.00260 D8 2.89189 0.00000 0.00000 0.00028 0.00029 2.89218 D9 -2.89330 -0.00002 0.00000 -0.00163 -0.00164 -2.89494 D10 -0.00110 -0.00001 0.00000 0.00094 0.00094 -0.00016 D11 -0.54040 0.00000 0.00000 -0.02289 -0.02289 -0.56329 D12 1.56856 0.00001 0.00000 -0.02367 -0.02366 1.54489 D13 -2.71540 0.00001 0.00000 -0.02283 -0.02281 -2.73822 D14 3.01031 0.00001 0.00000 -0.00909 -0.00910 3.00121 D15 -1.16392 0.00001 0.00000 -0.00987 -0.00988 -1.17379 D16 0.83531 0.00001 0.00000 -0.00903 -0.00902 0.82628 D17 1.21954 -0.00002 0.00000 -0.01187 -0.01189 1.20766 D18 -2.95469 -0.00002 0.00000 -0.01265 -0.01267 -2.96735 D19 -0.95546 -0.00002 0.00000 -0.01181 -0.01181 -0.96727 D20 0.99943 0.00003 0.00000 -0.00802 -0.00804 0.99139 D21 -3.03678 0.00003 0.00000 -0.00883 -0.00881 -3.04560 D22 -0.99944 -0.00006 0.00000 -0.00831 -0.00830 -1.00774 D23 -1.12452 -0.00002 0.00000 -0.00652 -0.00654 -1.13107 D24 1.12245 -0.00003 0.00000 -0.00734 -0.00731 1.11514 D25 -3.12339 -0.00011 0.00000 -0.00681 -0.00681 -3.13020 D26 3.11423 -0.00001 0.00000 -0.00792 -0.00794 3.10629 D27 -0.92198 -0.00001 0.00000 -0.00873 -0.00871 -0.93069 D28 1.11536 -0.00010 0.00000 -0.00820 -0.00820 1.10716 D29 -0.01155 0.00001 0.00000 0.02647 0.02647 0.01492 D30 2.08439 0.00002 0.00000 0.02877 0.02876 2.11316 D31 -2.17992 0.00002 0.00000 0.02762 0.02763 -2.15229 D32 -2.10953 0.00000 0.00000 0.02823 0.02823 -2.08129 D33 -0.01359 0.00001 0.00000 0.03053 0.03053 0.01694 D34 2.00529 0.00002 0.00000 0.02938 0.02939 2.03468 D35 2.15553 0.00000 0.00000 0.02703 0.02702 2.18255 D36 -2.03171 0.00001 0.00000 0.02933 0.02931 -2.00240 D37 -0.01284 0.00002 0.00000 0.02818 0.02818 0.01534 D38 0.55883 -0.00003 0.00000 -0.02062 -0.02062 0.53821 D39 -3.00008 0.00000 0.00000 -0.00891 -0.00890 -3.00898 D40 -1.20837 0.00003 0.00000 -0.01110 -0.01108 -1.21945 D41 -1.54900 -0.00003 0.00000 -0.02151 -0.02152 -1.57052 D42 1.17528 0.00000 0.00000 -0.00981 -0.00980 1.16548 D43 2.96699 0.00002 0.00000 -0.01200 -0.01198 2.95501 D44 2.73433 -0.00003 0.00000 -0.02094 -0.02096 2.71337 D45 -0.82458 0.00000 0.00000 -0.00924 -0.00924 -0.83382 D46 0.96714 0.00002 0.00000 -0.01143 -0.01142 0.95571 D47 -0.58277 0.00001 0.00000 0.00722 0.00724 -0.57554 D48 2.80922 0.00000 0.00000 0.00454 0.00456 2.81378 D49 2.98877 -0.00002 0.00000 -0.00500 -0.00499 2.98378 D50 0.09758 -0.00003 0.00000 -0.00767 -0.00767 0.08991 D51 1.15369 0.00002 0.00000 -0.00247 -0.00247 1.15122 D52 -1.73750 0.00001 0.00000 -0.00514 -0.00516 -1.74266 D53 1.12953 0.00005 0.00000 -0.00629 -0.00628 1.12325 D54 -1.11738 0.00002 0.00000 -0.00614 -0.00616 -1.12354 D55 3.12824 0.00007 0.00000 -0.00694 -0.00695 3.12129 D56 -0.99310 -0.00001 0.00000 -0.00821 -0.00819 -1.00129 D57 3.04317 -0.00004 0.00000 -0.00805 -0.00807 3.03510 D58 1.00561 0.00001 0.00000 -0.00886 -0.00886 0.99675 D59 -3.10804 0.00003 0.00000 -0.00695 -0.00694 -3.11498 D60 0.92823 0.00000 0.00000 -0.00679 -0.00681 0.92141 D61 -1.10933 0.00005 0.00000 -0.00760 -0.00761 -1.11694 D62 -0.00380 -0.00001 0.00000 0.00955 0.00955 0.00575 D63 -1.77226 -0.00003 0.00000 -0.00383 -0.00380 -1.77606 D64 1.91801 -0.00023 0.00000 0.00903 0.00903 1.92704 D65 1.77286 0.00001 0.00000 -0.00524 -0.00527 1.76759 D66 0.00440 -0.00001 0.00000 -0.01863 -0.01862 -0.01423 D67 -2.58852 -0.00022 0.00000 -0.00577 -0.00579 -2.59431 D68 -1.92327 0.00019 0.00000 0.01187 0.01188 -1.91140 D69 2.59145 0.00017 0.00000 -0.00151 -0.00148 2.58998 D70 -0.00146 -0.00003 0.00000 0.01135 0.01136 0.00989 D71 -2.15878 -0.00014 0.00000 -0.00489 -0.00487 -2.16365 D72 -0.18350 -0.00018 0.00000 -0.01065 -0.01065 -0.19415 D73 2.47082 0.00000 0.00000 0.00492 0.00491 2.47573 D74 2.15936 0.00015 0.00000 -0.00220 -0.00222 2.15714 D75 0.18587 0.00021 0.00000 -0.00719 -0.00718 0.17870 D76 -2.47425 0.00002 0.00000 0.00537 0.00539 -2.46885 D77 -1.78115 -0.00039 0.00000 -0.00094 -0.00095 -1.78210 D78 2.37635 -0.00020 0.00000 0.00191 0.00191 2.37826 D79 0.29700 0.00030 0.00000 0.00618 0.00619 0.30318 D80 1.78073 0.00032 0.00000 0.00727 0.00728 1.78801 D81 -2.37672 0.00013 0.00000 0.00577 0.00577 -2.37094 D82 -0.29792 -0.00032 0.00000 0.00060 0.00060 -0.29732 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.045623 0.001800 NO RMS Displacement 0.009393 0.001200 NO Predicted change in Energy=-1.280068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367515 1.157969 0.076802 2 6 0 2.685646 0.497881 -1.096446 3 6 0 3.700072 1.082911 -2.057698 4 6 0 3.698905 2.640551 -2.063381 5 6 0 2.698458 3.230579 -1.091805 6 6 0 2.372877 2.569383 0.077608 7 1 0 1.899852 0.619348 0.897086 8 1 0 2.546893 -0.580903 -1.149163 9 1 0 4.695105 0.723477 -1.761466 10 1 0 4.698578 3.003027 -1.786587 11 1 0 2.562005 4.309624 -1.144322 12 1 0 1.909007 3.110103 0.898744 13 1 0 3.519379 3.030074 -3.074587 14 1 0 3.536624 0.686432 -3.068766 15 6 0 0.863953 2.555433 -2.322558 16 6 0 0.870292 1.172052 -2.323994 17 6 0 -0.995421 1.857288 -1.279763 18 1 0 1.194393 3.214846 -3.113111 19 1 0 1.197120 0.522554 -3.124727 20 1 0 -1.884773 1.860187 -1.934795 21 1 0 -1.293298 1.853542 -0.227592 22 8 0 -0.197411 3.003323 -1.542317 23 8 0 -0.197291 0.714985 -1.553264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383269 0.000000 3 C 2.517425 1.515033 0.000000 4 C 2.924214 2.559822 1.557650 0.000000 5 C 2.402266 2.732732 2.559034 1.514261 0.000000 6 C 1.411425 2.401530 2.920715 2.519374 1.382285 7 H 1.087054 2.146252 3.490907 4.010762 3.378163 8 H 2.135144 1.088948 2.218904 3.541284 3.814926 9 H 2.997613 2.128631 1.098652 2.181453 3.274233 10 H 3.508605 3.286935 2.181137 1.098795 2.129549 11 H 3.385542 3.814048 3.541345 2.218787 1.088905 12 H 2.167175 3.377522 4.007240 3.492620 2.144769 13 H 3.842242 3.319662 2.204123 1.098407 2.155351 14 H 3.388770 2.156330 1.098257 2.203568 3.329201 15 C 3.157615 3.009225 3.206562 2.848046 2.309975 16 C 2.829435 2.292792 2.843680 3.197728 3.016292 17 C 3.693055 3.928339 4.822084 4.823303 3.945377 18 H 3.972720 3.697658 3.455065 2.775668 2.519551 19 H 3.467472 2.515998 2.778007 3.445474 3.704077 20 H 4.756216 4.842256 5.640014 5.639411 4.857429 21 H 3.738721 4.292403 5.373724 5.376950 4.310129 22 O 3.550454 3.845524 4.375383 3.947707 2.939501 23 O 3.071088 2.926969 3.947058 4.375885 3.863486 6 7 8 9 10 6 C 0.000000 7 H 2.167472 0.000000 8 H 3.385196 2.458942 0.000000 9 H 3.490315 3.859038 2.586724 0.000000 10 H 3.012001 4.551581 4.228547 2.279691 0.000000 11 H 2.134788 4.268949 4.890552 4.217989 2.585468 12 H 1.087115 2.490773 4.268999 4.531561 3.873522 13 H 3.385711 4.920229 4.206203 2.902931 1.746478 14 H 3.847009 4.290863 2.504114 1.747136 2.891493 15 C 2.835109 3.897129 3.747765 4.283528 3.897685 16 C 3.158796 3.426490 2.695194 3.891896 4.277505 17 C 3.700672 3.828025 4.302304 5.822341 5.830198 18 H 3.462100 4.828660 4.482640 4.504315 3.752845 19 H 3.978299 4.083893 2.634836 3.759621 4.494838 20 H 4.762385 4.886985 5.120137 6.679592 6.683454 21 H 3.747855 3.603379 4.639276 6.284170 6.297170 22 O 3.069013 4.004064 4.531274 5.402077 4.902078 23 O 3.564309 3.226665 3.061563 4.896832 5.409169 11 12 13 14 15 11 H 0.000000 12 H 2.457514 0.000000 13 H 2.505940 4.288014 0.000000 14 H 4.216739 4.925897 2.343712 0.000000 15 C 2.710868 3.431703 2.800378 3.345618 0.000000 16 C 3.754714 3.901412 3.321641 2.810666 1.383396 17 C 4.322913 3.840722 4.998023 5.011075 2.243234 18 H 2.635343 4.076350 2.332635 3.446867 1.081198 19 H 4.486292 4.836375 3.418049 2.345904 2.210673 20 H 5.137939 4.897346 5.645584 5.661726 2.861682 21 H 4.662198 3.619715 5.714146 5.723859 3.087923 22 O 3.078830 3.226016 4.020335 4.651994 1.391358 23 O 4.549986 4.023112 4.635483 4.029850 2.259491 16 17 18 19 20 16 C 0.000000 17 C 2.245184 0.000000 18 H 2.213765 3.162185 0.000000 19 H 1.081590 3.161114 2.692318 0.000000 20 H 2.866249 1.104546 3.564378 3.564164 0.000000 21 H 3.088762 1.093531 4.045736 4.045628 1.806773 22 O 2.259328 1.420968 2.109326 3.256218 2.075569 23 O 1.393797 1.420095 3.258713 2.109718 2.074764 21 22 23 21 H 0.000000 22 O 2.061908 0.000000 23 O 2.062752 2.288363 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811109 -0.696566 1.471068 2 6 0 1.093519 -1.364907 0.293359 3 6 0 2.081086 -0.788631 -0.700594 4 6 0 2.083528 0.768939 -0.716231 5 6 0 1.113079 1.367723 0.280099 6 6 0 0.819911 0.714807 1.462665 7 1 0 0.366102 -1.228753 2.307986 8 1 0 0.950683 -2.443638 0.251602 9 1 0 3.083409 -1.148772 -0.430995 10 1 0 3.091675 1.130556 -0.470827 11 1 0 0.977776 2.446765 0.224635 12 1 0 0.381335 1.261931 2.293403 13 1 0 1.875727 1.152509 -1.724293 14 1 0 1.887457 -1.191086 -1.703941 15 6 0 -0.757940 0.689571 -0.892667 16 6 0 -0.754997 -0.693803 -0.885413 17 6 0 -2.588011 0.002903 0.207982 18 1 0 -0.448944 1.343094 -1.696669 19 1 0 -0.453077 -1.349216 -1.691091 20 1 0 -3.495955 0.003968 -0.421031 21 1 0 -2.855290 0.006606 1.268339 22 8 0 -1.795167 1.145165 -0.084912 23 8 0 -1.800909 -1.143188 -0.081180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532346 0.9985981 0.9270640 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 649.0938194657 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003891 0.000178 0.001548 Ang= 0.48 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) = -500.490580478 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.000062074 -0.000065779 -0.000149585 2 6 0.000186245 0.000067110 0.000170864 3 6 -0.000173105 -0.000038332 -0.000011566 4 6 0.000140004 -0.000035403 -0.000013429 5 6 -0.000200753 0.000103043 -0.000157248 6 6 0.000069207 -0.000029001 0.000160337 7 1 -0.000053895 0.000010270 -0.000025815 8 1 -0.000058851 0.000012632 -0.000030026 9 1 0.000014492 0.000000228 -0.000007028 10 1 -0.000023228 0.000008829 0.000007114 11 1 0.000082507 0.000016989 0.000055323 12 1 0.000011815 0.000004753 -0.000000533 13 1 0.000000243 -0.000010581 0.000014175 14 1 -0.000006906 0.000001697 -0.000009981 15 6 0.000680569 -0.000041652 0.000086033 16 6 -0.000383269 -0.000033449 -0.000400801 17 6 -0.000122914 0.000111501 0.000178599 18 1 -0.000044433 -0.000038432 -0.000081685 19 1 0.000074140 -0.000021983 0.000060787 20 1 0.000047588 0.000040721 -0.000033145 21 1 -0.000028979 -0.000055376 0.000035827 22 8 -0.000487828 -0.000038450 0.000041111 23 8 0.000339426 0.000030664 0.000110670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680569 RMS 0.000148343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432172 RMS 0.000054954 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00005 0.00269 0.00392 0.00478 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02304 Eigenvalues --- 0.02375 0.02528 0.02834 0.03217 0.03511 Eigenvalues --- 0.03609 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09195 0.09444 Eigenvalues --- 0.09541 0.10139 0.10658 0.10959 0.11803 Eigenvalues --- 0.11868 0.12634 0.14564 0.18598 0.18981 Eigenvalues --- 0.23116 0.25513 0.25779 0.25891 0.28656 Eigenvalues --- 0.29168 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31966 0.32750 0.33967 0.35268 0.35271 Eigenvalues --- 0.35972 0.36064 0.37290 0.38791 0.39086 Eigenvalues --- 0.41535 0.41593 0.43843 Eigenvectors required to have negative eigenvalues: R15 R6 D67 D69 D73 1 0.56285 0.56093 -0.17487 0.17410 0.15621 D76 R17 D47 D1 D38 1 -0.15620 -0.12382 0.11814 -0.11713 -0.11214 RFO step: Lambda0=1.969482737D-10 Lambda=-1.60423827D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01385327 RMS(Int)= 0.00012546 Iteration 2 RMS(Cart)= 0.00015303 RMS(Int)= 0.00003815 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 -0.00010 0.00000 -0.00216 -0.00218 2.61182 R2 2.66721 0.00001 0.00000 0.00010 0.00006 2.66727 R3 2.05423 0.00000 0.00000 0.00018 0.00018 2.05442 R4 2.86300 -0.00007 0.00000 -0.00120 -0.00118 2.86181 R5 2.05781 0.00000 0.00000 -0.00027 -0.00027 2.05754 R6 4.33275 -0.00005 0.00000 0.02442 0.02442 4.35716 R7 2.94353 0.00003 0.00000 -0.00001 0.00004 2.94357 R8 2.07615 0.00001 0.00000 0.00045 0.00045 2.07660 R9 2.07541 0.00001 0.00000 -0.00039 -0.00039 2.07502 R10 2.86154 0.00007 0.00000 0.00111 0.00112 2.86266 R11 2.07642 -0.00002 0.00000 -0.00045 -0.00045 2.07598 R12 2.07569 -0.00002 0.00000 0.00032 0.00032 2.07601 R13 2.61214 0.00010 0.00000 0.00216 0.00214 2.61428 R14 2.05773 0.00000 0.00000 0.00026 0.00026 2.05799 R15 4.36522 -0.00001 0.00000 -0.02528 -0.02529 4.33993 R16 2.05435 0.00000 0.00000 -0.00020 -0.00020 2.05415 R17 2.61424 -0.00004 0.00000 -0.00013 -0.00013 2.61411 R18 2.04317 0.00002 0.00000 0.00064 0.00064 2.04381 R19 2.62929 0.00043 0.00000 0.00485 0.00485 2.63413 R20 2.04391 -0.00001 0.00000 -0.00067 -0.00067 2.04324 R21 2.63389 -0.00008 0.00000 -0.00287 -0.00286 2.63104 R22 2.08729 -0.00002 0.00000 -0.00018 -0.00018 2.08711 R23 2.06647 0.00004 0.00000 0.00027 0.00027 2.06674 R24 2.68524 -0.00005 0.00000 -0.00176 -0.00177 2.68347 R25 2.68359 0.00013 0.00000 0.00211 0.00210 2.68569 A1 2.06781 0.00004 0.00000 0.00109 0.00105 2.06885 A2 2.09731 -0.00002 0.00000 0.00039 0.00041 2.09772 A3 2.09057 -0.00002 0.00000 -0.00045 -0.00044 2.09014 A4 2.10350 0.00003 0.00000 -0.00168 -0.00173 2.10177 A5 2.07658 -0.00001 0.00000 0.00175 0.00172 2.07830 A6 1.70288 0.00000 0.00000 -0.00412 -0.00409 1.69879 A7 2.02322 0.00000 0.00000 0.00273 0.00279 2.02601 A8 1.64778 -0.00001 0.00000 0.00172 0.00167 1.64945 A9 1.73604 -0.00003 0.00000 -0.00422 -0.00421 1.73183 A10 1.96921 0.00003 0.00000 0.00064 0.00050 1.96971 A11 1.88495 -0.00001 0.00000 -0.00237 -0.00233 1.88262 A12 1.92309 0.00000 0.00000 0.00226 0.00231 1.92540 A13 1.90585 -0.00002 0.00000 -0.00100 -0.00096 1.90489 A14 1.93642 -0.00001 0.00000 -0.00001 0.00003 1.93646 A15 1.83891 0.00000 0.00000 0.00034 0.00032 1.83923 A16 1.96904 -0.00003 0.00000 -0.00083 -0.00097 1.96807 A17 1.90528 0.00002 0.00000 0.00113 0.00117 1.90645 A18 1.93703 0.00001 0.00000 -0.00004 -0.00001 1.93703 A19 1.88695 0.00000 0.00000 0.00244 0.00249 1.88944 A20 1.92252 0.00000 0.00000 -0.00221 -0.00217 1.92035 A21 1.83757 0.00000 0.00000 -0.00033 -0.00035 1.83722 A22 2.10836 -0.00002 0.00000 0.00186 0.00182 2.11018 A23 2.02413 0.00002 0.00000 -0.00259 -0.00253 2.02160 A24 1.63981 -0.00001 0.00000 -0.00175 -0.00180 1.63800 A25 2.07749 -0.00001 0.00000 -0.00188 -0.00191 2.07558 A26 1.69500 -0.00002 0.00000 0.00347 0.00350 1.69850 A27 1.73596 0.00006 0.00000 0.00477 0.00478 1.74074 A28 2.07002 -0.00004 0.00000 -0.00110 -0.00114 2.06888 A29 2.09001 0.00002 0.00000 0.00037 0.00038 2.09039 A30 2.09624 0.00001 0.00000 -0.00070 -0.00069 2.09555 A31 1.86417 0.00003 0.00000 0.00680 0.00675 1.87092 A32 1.53939 0.00004 0.00000 0.00672 0.00678 1.54618 A33 1.78538 0.00005 0.00000 0.00742 0.00744 1.79282 A34 2.22399 -0.00004 0.00000 -0.00492 -0.00505 2.21894 A35 1.90285 -0.00008 0.00000 -0.00344 -0.00345 1.89940 A36 2.03402 0.00006 0.00000 -0.00254 -0.00264 2.03138 A37 1.87246 -0.00001 0.00000 -0.00675 -0.00680 1.86565 A38 1.55134 -0.00002 0.00000 -0.00562 -0.00556 1.54578 A39 1.78644 -0.00011 0.00000 -0.00893 -0.00890 1.77753 A40 2.21761 0.00003 0.00000 0.00570 0.00558 2.22319 A41 1.90058 0.00002 0.00000 0.00326 0.00324 1.90382 A42 2.03075 0.00001 0.00000 0.00251 0.00239 2.03315 A43 1.92974 0.00002 0.00000 0.00035 0.00035 1.93008 A44 1.91823 -0.00003 0.00000 -0.00076 -0.00075 1.91748 A45 1.91817 0.00000 0.00000 -0.00050 -0.00050 1.91767 A46 1.91083 0.00007 0.00000 0.00275 0.00275 1.91359 A47 1.91309 0.00003 0.00000 -0.00165 -0.00164 1.91145 A48 1.87290 -0.00009 0.00000 -0.00020 -0.00021 1.87269 A49 1.84667 0.00003 0.00000 0.00239 0.00238 1.84906 A50 1.84752 0.00013 0.00000 -0.00021 -0.00021 1.84731 D1 0.58695 -0.00004 0.00000 -0.00518 -0.00521 0.58174 D2 -2.99024 0.00001 0.00000 0.00272 0.00272 -2.98753 D3 -1.15304 -0.00004 0.00000 -0.00427 -0.00425 -1.15729 D4 -2.80489 -0.00004 0.00000 -0.00067 -0.00069 -2.80558 D5 -0.09890 0.00001 0.00000 0.00723 0.00723 -0.09166 D6 1.73830 -0.00003 0.00000 0.00025 0.00027 1.73857 D7 -0.00260 0.00005 0.00000 0.01686 0.01686 0.01426 D8 2.89218 0.00002 0.00000 0.01030 0.01030 2.90248 D9 -2.89494 0.00004 0.00000 0.01224 0.01224 -2.88270 D10 -0.00016 0.00001 0.00000 0.00568 0.00568 0.00552 D11 -0.56329 0.00003 0.00000 -0.01940 -0.01940 -0.58269 D12 1.54489 0.00002 0.00000 -0.02187 -0.02188 1.52301 D13 -2.73822 0.00002 0.00000 -0.02159 -0.02158 -2.75980 D14 3.00121 -0.00002 0.00000 -0.02688 -0.02689 2.97433 D15 -1.17379 -0.00003 0.00000 -0.02935 -0.02937 -1.20316 D16 0.82628 -0.00003 0.00000 -0.02907 -0.02907 0.79722 D17 1.20766 0.00003 0.00000 -0.02353 -0.02353 1.18413 D18 -2.96735 0.00001 0.00000 -0.02600 -0.02601 -2.99336 D19 -0.96727 0.00001 0.00000 -0.02572 -0.02571 -0.99298 D20 0.99139 0.00000 0.00000 -0.01149 -0.01143 0.97996 D21 -3.04560 0.00003 0.00000 -0.00905 -0.00904 -3.05464 D22 -1.00774 0.00003 0.00000 -0.00859 -0.00860 -1.01634 D23 -1.13107 -0.00003 0.00000 -0.00940 -0.00929 -1.14036 D24 1.11514 0.00000 0.00000 -0.00696 -0.00691 1.10823 D25 -3.13020 0.00000 0.00000 -0.00650 -0.00646 -3.13666 D26 3.10629 -0.00002 0.00000 -0.01188 -0.01181 3.09449 D27 -0.93069 0.00000 0.00000 -0.00943 -0.00942 -0.94011 D28 1.10716 0.00000 0.00000 -0.00898 -0.00898 1.09819 D29 0.01492 -0.00002 0.00000 0.02921 0.02921 0.04413 D30 2.11316 -0.00002 0.00000 0.03254 0.03253 2.14569 D31 -2.15229 -0.00001 0.00000 0.03278 0.03279 -2.11950 D32 -2.08129 -0.00001 0.00000 0.03248 0.03249 -2.04881 D33 0.01694 -0.00001 0.00000 0.03581 0.03581 0.05276 D34 2.03468 0.00000 0.00000 0.03605 0.03607 2.07075 D35 2.18255 -0.00001 0.00000 0.03266 0.03265 2.21520 D36 -2.00240 -0.00001 0.00000 0.03599 0.03597 -1.96643 D37 0.01534 0.00001 0.00000 0.03623 0.03624 0.05157 D38 0.53821 0.00000 0.00000 -0.01998 -0.01998 0.51823 D39 -3.00898 -0.00003 0.00000 -0.02733 -0.02732 -3.03631 D40 -1.21945 0.00004 0.00000 -0.02332 -0.02332 -1.24277 D41 -1.57052 -0.00001 0.00000 -0.02255 -0.02254 -1.59306 D42 1.16548 -0.00004 0.00000 -0.02990 -0.02989 1.13559 D43 2.95501 0.00003 0.00000 -0.02590 -0.02589 2.92913 D44 2.71337 -0.00001 0.00000 -0.02234 -0.02235 2.69103 D45 -0.83382 -0.00004 0.00000 -0.02969 -0.02970 -0.86351 D46 0.95571 0.00003 0.00000 -0.02568 -0.02569 0.93002 D47 -0.57554 -0.00002 0.00000 -0.00452 -0.00449 -0.58003 D48 2.81378 0.00001 0.00000 0.00191 0.00193 2.81571 D49 2.98378 0.00001 0.00000 0.00318 0.00319 2.98697 D50 0.08991 0.00003 0.00000 0.00961 0.00961 0.09952 D51 1.15122 -0.00005 0.00000 -0.00402 -0.00404 1.14718 D52 -1.74266 -0.00002 0.00000 0.00241 0.00239 -1.74027 D53 1.12325 -0.00002 0.00000 -0.00959 -0.00969 1.11356 D54 -1.12354 -0.00001 0.00000 -0.00816 -0.00822 -1.13176 D55 3.12129 -0.00008 0.00000 -0.00764 -0.00769 3.11360 D56 -1.00129 0.00001 0.00000 -0.01171 -0.01176 -1.01305 D57 3.03510 0.00002 0.00000 -0.01028 -0.01029 3.02482 D58 0.99675 -0.00005 0.00000 -0.00977 -0.00976 0.98699 D59 -3.11498 0.00000 0.00000 -0.01186 -0.01192 -3.12690 D60 0.92141 0.00002 0.00000 -0.01043 -0.01045 0.91097 D61 -1.11694 -0.00005 0.00000 -0.00991 -0.00992 -1.12686 D62 0.00575 0.00002 0.00000 0.01361 0.01361 0.01936 D63 -1.77606 0.00003 0.00000 0.02408 0.02414 -1.75192 D64 1.92704 -0.00010 0.00000 0.00158 0.00159 1.92863 D65 1.76759 0.00008 0.00000 0.02606 0.02600 1.79358 D66 -0.01423 0.00009 0.00000 0.03653 0.03653 0.02231 D67 -2.59431 -0.00004 0.00000 0.01404 0.01398 -2.58033 D68 -1.91140 -0.00002 0.00000 0.00339 0.00339 -1.90801 D69 2.58998 0.00000 0.00000 0.01386 0.01392 2.60390 D70 0.00989 -0.00013 0.00000 -0.00863 -0.00862 0.00127 D71 -2.16365 0.00009 0.00000 -0.00030 -0.00026 -2.16392 D72 -0.19415 0.00011 0.00000 0.00949 0.00948 -0.18468 D73 2.47573 0.00000 0.00000 -0.01119 -0.01120 2.46454 D74 2.15714 0.00004 0.00000 -0.00680 -0.00683 2.15031 D75 0.17870 0.00009 0.00000 0.00371 0.00373 0.18242 D76 -2.46885 -0.00003 0.00000 -0.01720 -0.01718 -2.48603 D77 -1.78210 -0.00001 0.00000 -0.00600 -0.00600 -1.78810 D78 2.37826 -0.00006 0.00000 -0.00771 -0.00772 2.37055 D79 0.30318 -0.00008 0.00000 -0.00715 -0.00715 0.29604 D80 1.78801 -0.00011 0.00000 0.00102 0.00101 1.78902 D81 -2.37094 -0.00007 0.00000 0.00006 0.00006 -2.37088 D82 -0.29732 -0.00002 0.00000 0.00233 0.00232 -0.29500 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.064319 0.001800 NO RMS Displacement 0.013850 0.001200 NO Predicted change in Energy=-8.263576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360939 1.156330 0.075010 2 6 0 2.685329 0.494853 -1.094374 3 6 0 3.707967 1.078103 -2.046980 4 6 0 3.691353 2.635465 -2.073133 5 6 0 2.697802 3.227520 -1.094809 6 6 0 2.375850 2.567707 0.077727 7 1 0 1.885435 0.620189 0.892534 8 1 0 2.537734 -0.582396 -1.151377 9 1 0 4.701346 0.733654 -1.727429 10 1 0 4.691345 3.012335 -1.818542 11 1 0 2.570722 4.308045 -1.143072 12 1 0 1.916400 3.110736 0.899686 13 1 0 3.490472 3.009785 -3.086248 14 1 0 3.567658 0.666969 -3.055442 15 6 0 0.867639 2.566320 -2.314505 16 6 0 0.868234 1.183154 -2.335630 17 6 0 -0.993796 1.854950 -1.277233 18 1 0 1.187538 3.231536 -3.104996 19 1 0 1.205285 0.539036 -3.135992 20 1 0 -1.885495 1.865080 -1.928834 21 1 0 -1.287440 1.835728 -0.223895 22 8 0 -0.198352 3.003782 -1.530089 23 8 0 -0.195484 0.715784 -1.568478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382114 0.000000 3 C 2.514646 1.514406 0.000000 4 C 2.927859 2.559741 1.557670 0.000000 5 C 2.402453 2.732696 2.558721 1.514856 0.000000 6 C 1.411458 2.401317 2.916820 2.522170 1.383419 7 H 1.087151 2.145540 3.488846 4.014705 3.377521 8 H 2.135053 1.088806 2.220091 3.540494 3.813696 9 H 2.984116 2.126526 1.098890 2.180936 3.260945 10 H 3.530026 3.299430 2.181850 1.098559 2.131738 11 H 3.385415 3.815225 3.541596 2.217735 1.089042 12 H 2.167351 3.377925 4.003018 3.494853 2.145283 13 H 3.834669 3.307673 2.204264 1.098577 2.154428 14 H 3.390483 2.157294 1.098051 2.203454 3.340232 15 C 3.150841 3.013916 3.217736 2.834855 2.296593 16 C 2.835502 2.305712 2.856298 3.185610 3.011044 17 C 3.683867 3.926737 4.827274 4.815940 3.942730 18 H 3.974391 3.711524 3.479832 2.772928 2.514312 19 H 3.468014 2.522040 2.782078 3.421289 3.690796 20 H 4.748676 4.844201 5.649789 5.631656 4.853705 21 H 3.723116 4.282356 5.371380 5.371000 4.310189 22 O 3.541101 3.847102 4.385744 3.944663 2.937216 23 O 3.070901 2.927912 3.949326 4.364328 3.860607 6 7 8 9 10 6 C 0.000000 7 H 2.167312 0.000000 8 H 3.385270 2.459528 0.000000 9 H 3.468469 3.847913 2.597122 0.000000 10 H 3.025731 4.576618 4.243258 2.280524 0.000000 11 H 2.134737 4.267738 4.890559 4.202059 2.575299 12 H 1.087010 2.490750 4.269911 4.506460 3.885713 13 H 3.383571 4.910908 4.189892 2.914340 1.746190 14 H 3.853565 4.291687 2.499424 1.747374 2.879816 15 C 2.827981 3.886957 3.749199 4.289596 3.881447 16 C 3.164520 3.431132 2.703119 3.907008 4.269597 17 C 3.701142 3.810839 4.292808 5.821909 5.826953 18 H 3.461572 4.825602 4.492853 4.525920 3.738940 19 H 3.976647 4.086344 2.640403 3.774171 4.472750 20 H 4.762251 4.871323 5.114640 6.686342 6.677064 21 H 3.747861 3.576462 4.619470 6.272220 6.298664 22 O 3.066228 3.986576 4.526618 5.403654 4.898206 23 O 3.570906 3.224274 3.054460 4.899442 5.405348 11 12 13 14 15 11 H 0.000000 12 H 2.456531 0.000000 13 H 2.511444 4.286673 0.000000 14 H 4.231841 4.933730 2.344290 0.000000 15 C 2.703026 3.424517 2.769747 3.383286 0.000000 16 C 3.753079 3.909155 3.282703 2.841032 1.383327 17 C 4.329141 3.845155 4.971402 5.037875 2.246536 18 H 2.630820 4.072261 2.313661 3.499204 1.081537 19 H 4.476782 4.837977 3.365881 2.367205 2.213306 20 H 5.142312 4.899652 5.617026 5.695752 2.867094 21 H 4.673612 3.626661 5.692092 5.740699 3.090110 22 O 3.085232 3.222953 4.003635 4.687241 1.393923 23 O 4.553812 4.035800 4.599167 4.046564 2.260813 16 17 18 19 20 16 C 0.000000 17 C 2.244698 0.000000 18 H 2.211277 3.161317 0.000000 19 H 1.081236 3.165845 2.692737 0.000000 20 H 2.865926 1.104452 3.562877 3.573311 0.000000 21 H 3.087427 1.093671 4.046546 4.046653 1.807028 22 O 2.258581 1.420029 2.110189 3.259463 2.074148 23 O 1.392284 1.421205 3.256171 2.109620 2.075302 21 22 23 21 H 0.000000 22 O 2.063154 0.000000 23 O 2.062655 2.288322 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805642 -0.696021 1.470352 2 6 0 1.096434 -1.365341 0.296602 3 6 0 2.091416 -0.788666 -0.688732 4 6 0 2.074093 0.768491 -0.724777 5 6 0 1.108947 1.367259 0.277599 6 6 0 0.820654 0.715340 1.463237 7 1 0 0.353707 -1.226604 2.304699 8 1 0 0.947247 -2.442914 0.251025 9 1 0 3.093522 -1.131188 -0.395440 10 1 0 3.080966 1.146838 -0.501413 11 1 0 0.980560 2.447466 0.225791 12 1 0 0.384916 1.263929 2.294365 13 1 0 1.844320 1.136097 -1.734204 14 1 0 1.922307 -1.206478 -1.690006 15 6 0 -0.755371 0.698337 -0.884812 16 6 0 -0.755410 -0.684939 -0.896727 17 6 0 -2.586388 -0.005715 0.210000 18 1 0 -0.458202 1.358205 -1.688546 19 1 0 -0.441405 -1.334445 -1.702093 20 1 0 -3.496362 0.000264 -0.415881 21 1 0 -2.849780 -0.017858 1.271411 22 8 0 -1.798479 1.141240 -0.073157 23 8 0 -1.796758 -1.146964 -0.096363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530748 0.9990990 0.9275878 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 649.1355581475 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000786 0.000267 -0.000890 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) = -500.490561136 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000087316 0.000101056 0.000346153 2 6 -0.000067141 -0.000091876 -0.000316252 3 6 0.000186854 0.000045082 0.000029472 4 6 -0.000157306 -0.000080598 -0.000026007 5 6 0.000120230 -0.000024918 0.000326951 6 6 0.000029822 0.000085971 -0.000369155 7 1 0.000010882 0.000018866 -0.000011535 8 1 0.000123727 -0.000033941 0.000065922 9 1 0.000005896 -0.000005339 -0.000118401 10 1 0.000020008 -0.000042659 0.000128906 11 1 -0.000139378 -0.000031884 -0.000071703 12 1 0.000018980 0.000020071 0.000031324 13 1 0.000112053 0.000002109 -0.000007300 14 1 -0.000114590 0.000019717 -0.000018959 15 6 -0.001053587 0.000003804 -0.000084158 16 6 0.000565108 -0.000037835 0.000366786 17 6 0.000130383 -0.000288658 -0.000242380 18 1 0.000144628 0.000039642 0.000112845 19 1 -0.000172021 0.000044321 -0.000100027 20 1 -0.000056141 -0.000097832 0.000037799 21 1 0.000028483 0.000109937 -0.000030868 22 8 0.000663786 0.000132439 -0.000025474 23 8 -0.000313359 0.000112526 -0.000023939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053587 RMS 0.000212015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540170 RMS 0.000075438 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00018 0.00088 0.00323 0.00469 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02303 Eigenvalues --- 0.02378 0.02528 0.02834 0.03216 0.03522 Eigenvalues --- 0.03613 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07201 0.07503 Eigenvalues --- 0.07547 0.07941 0.08524 0.09187 0.09456 Eigenvalues --- 0.09538 0.10094 0.10657 0.10963 0.11802 Eigenvalues --- 0.11867 0.12638 0.14564 0.18595 0.18978 Eigenvalues --- 0.23124 0.25512 0.25765 0.25887 0.28653 Eigenvalues --- 0.29200 0.29885 0.30411 0.31512 0.31910 Eigenvalues --- 0.31963 0.32737 0.33959 0.35268 0.35271 Eigenvalues --- 0.35973 0.36063 0.37234 0.38791 0.39076 Eigenvalues --- 0.41543 0.41589 0.43843 Eigenvectors required to have negative eigenvalues: R15 R6 D69 D67 D73 1 0.56219 0.56108 0.17537 -0.17477 0.15388 D76 R17 D47 D1 D38 1 -0.15375 -0.12386 0.11834 -0.11711 -0.11271 RFO step: Lambda0=2.680372594D-08 Lambda=-2.00070999D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06323433 RMS(Int)= 0.00236261 Iteration 2 RMS(Cart)= 0.00304151 RMS(Int)= 0.00065489 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00065489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61182 0.00028 0.00000 -0.00300 -0.00278 2.60903 R2 2.66727 0.00000 0.00000 0.00009 0.00050 2.66777 R3 2.05442 -0.00002 0.00000 0.00048 0.00048 2.05490 R4 2.86181 0.00004 0.00000 -0.00149 -0.00157 2.86024 R5 2.05754 0.00001 0.00000 0.00016 0.00016 2.05770 R6 4.35716 0.00001 0.00000 0.06879 0.06876 4.42592 R7 2.94357 -0.00008 0.00000 0.00058 0.00039 2.94396 R8 2.07660 -0.00003 0.00000 0.00011 0.00011 2.07671 R9 2.07502 0.00002 0.00000 0.00130 0.00130 2.07632 R10 2.86266 0.00001 0.00000 0.00130 0.00123 2.86389 R11 2.07598 0.00003 0.00000 -0.00016 -0.00016 2.07581 R12 2.07601 -0.00001 0.00000 -0.00123 -0.00123 2.07478 R13 2.61428 -0.00026 0.00000 0.00300 0.00318 2.61746 R14 2.05799 -0.00001 0.00000 -0.00019 -0.00019 2.05781 R15 4.33993 0.00004 0.00000 -0.05682 -0.05692 4.28301 R16 2.05415 0.00003 0.00000 -0.00012 -0.00012 2.05403 R17 2.61411 0.00003 0.00000 -0.00043 -0.00104 2.61307 R18 2.04381 -0.00001 0.00000 0.00068 0.00068 2.04449 R19 2.63413 -0.00054 0.00000 0.00694 0.00664 2.64077 R20 2.04324 -0.00001 0.00000 -0.00129 -0.00129 2.04195 R21 2.63104 0.00003 0.00000 -0.01115 -0.01111 2.61993 R22 2.08711 0.00002 0.00000 -0.00153 -0.00153 2.08558 R23 2.06674 -0.00004 0.00000 0.00120 0.00120 2.06793 R24 2.68347 0.00015 0.00000 -0.00429 -0.00411 2.67936 R25 2.68569 -0.00023 0.00000 0.00719 0.00763 2.69332 A1 2.06885 -0.00009 0.00000 0.00578 0.00511 2.07396 A2 2.09772 0.00005 0.00000 -0.00469 -0.00437 2.09335 A3 2.09014 0.00004 0.00000 -0.00087 -0.00053 2.08961 A4 2.10177 -0.00002 0.00000 0.01792 0.01651 2.11829 A5 2.07830 0.00002 0.00000 0.00026 0.00035 2.07865 A6 1.69879 -0.00005 0.00000 -0.01546 -0.01503 1.68375 A7 2.02601 -0.00001 0.00000 -0.00358 -0.00298 2.02303 A8 1.64945 0.00003 0.00000 -0.03002 -0.03043 1.61902 A9 1.73183 0.00005 0.00000 0.01083 0.01107 1.74290 A10 1.96971 -0.00006 0.00000 0.00125 -0.00217 1.96754 A11 1.88262 0.00005 0.00000 0.00783 0.00886 1.89148 A12 1.92540 0.00000 0.00000 -0.00591 -0.00481 1.92059 A13 1.90489 0.00000 0.00000 0.00002 0.00116 1.90605 A14 1.93646 0.00002 0.00000 0.00143 0.00232 1.93877 A15 1.83923 -0.00001 0.00000 -0.00476 -0.00528 1.83395 A16 1.96807 0.00009 0.00000 0.00238 -0.00113 1.96694 A17 1.90645 -0.00003 0.00000 -0.00093 0.00018 1.90663 A18 1.93703 -0.00005 0.00000 -0.00172 -0.00077 1.93626 A19 1.88944 -0.00004 0.00000 -0.00944 -0.00844 1.88100 A20 1.92035 0.00000 0.00000 0.00497 0.00615 1.92650 A21 1.83722 0.00002 0.00000 0.00459 0.00406 1.84128 A22 2.11018 0.00000 0.00000 -0.01756 -0.01900 2.09118 A23 2.02160 0.00002 0.00000 0.00180 0.00239 2.02399 A24 1.63800 0.00002 0.00000 0.02626 0.02591 1.66391 A25 2.07558 0.00000 0.00000 0.00050 0.00057 2.07615 A26 1.69850 0.00001 0.00000 0.02295 0.02333 1.72184 A27 1.74074 -0.00006 0.00000 -0.01321 -0.01294 1.72780 A28 2.06888 0.00009 0.00000 -0.00530 -0.00601 2.06287 A29 2.09039 -0.00004 0.00000 0.00114 0.00151 2.09190 A30 2.09555 -0.00004 0.00000 0.00474 0.00508 2.10063 A31 1.87092 -0.00005 0.00000 0.01703 0.01582 1.88674 A32 1.54618 -0.00003 0.00000 0.02743 0.02799 1.57416 A33 1.79282 -0.00010 0.00000 -0.00774 -0.00677 1.78605 A34 2.21894 0.00000 0.00000 -0.01055 -0.01101 2.20792 A35 1.89940 0.00013 0.00000 -0.00027 -0.00080 1.89860 A36 2.03138 -0.00005 0.00000 -0.01124 -0.01116 2.02022 A37 1.86565 0.00004 0.00000 -0.01643 -0.01783 1.84782 A38 1.54578 0.00003 0.00000 -0.03243 -0.03179 1.51399 A39 1.77753 0.00006 0.00000 0.02524 0.02625 1.80378 A40 2.22319 -0.00003 0.00000 0.00873 0.00813 2.23132 A41 1.90382 -0.00005 0.00000 0.00526 0.00508 1.90890 A42 2.03315 0.00001 0.00000 0.00080 0.00108 2.03423 A43 1.93008 -0.00002 0.00000 -0.00222 -0.00224 1.92784 A44 1.91748 0.00009 0.00000 -0.00218 -0.00193 1.91555 A45 1.91767 -0.00004 0.00000 -0.00095 -0.00065 1.91702 A46 1.91359 -0.00013 0.00000 0.00617 0.00633 1.91992 A47 1.91145 0.00001 0.00000 -0.00575 -0.00566 1.90579 A48 1.87269 0.00010 0.00000 0.00514 0.00433 1.87702 A49 1.84906 -0.00009 0.00000 0.01017 0.00816 1.85722 A50 1.84731 -0.00011 0.00000 0.00651 0.00533 1.85264 D1 0.58174 0.00002 0.00000 -0.02230 -0.02289 0.55885 D2 -2.98753 -0.00002 0.00000 0.01519 0.01505 -2.97248 D3 -1.15729 0.00001 0.00000 0.01861 0.01903 -1.13826 D4 -2.80558 0.00001 0.00000 -0.02143 -0.02195 -2.82753 D5 -0.09166 -0.00003 0.00000 0.01606 0.01598 -0.07568 D6 1.73857 0.00000 0.00000 0.01948 0.01997 1.75854 D7 0.01426 -0.00002 0.00000 -0.02151 -0.02149 -0.00723 D8 2.90248 0.00001 0.00000 -0.01828 -0.01822 2.88426 D9 -2.88270 -0.00002 0.00000 -0.02182 -0.02186 -2.90456 D10 0.00552 0.00001 0.00000 -0.01859 -0.01860 -0.01308 D11 -0.58269 0.00002 0.00000 0.11794 0.11791 -0.46477 D12 1.52301 0.00002 0.00000 0.12408 0.12407 1.64708 D13 -2.75980 0.00004 0.00000 0.11967 0.12016 -2.63964 D14 2.97433 0.00006 0.00000 0.08082 0.08053 3.05486 D15 -1.20316 0.00005 0.00000 0.08696 0.08668 -1.11648 D16 0.79722 0.00007 0.00000 0.08255 0.08277 0.87999 D17 1.18413 -0.00001 0.00000 0.08484 0.08420 1.26832 D18 -2.99336 -0.00002 0.00000 0.09099 0.09035 -2.90301 D19 -0.99298 0.00000 0.00000 0.08658 0.08644 -0.90654 D20 0.97996 -0.00001 0.00000 0.06151 0.06109 1.04104 D21 -3.05464 -0.00002 0.00000 0.05534 0.05550 -2.99914 D22 -1.01634 0.00000 0.00000 0.05091 0.05105 -0.96529 D23 -1.14036 0.00001 0.00000 0.05181 0.05204 -1.08832 D24 1.10823 0.00000 0.00000 0.04564 0.04645 1.15468 D25 -3.13666 0.00002 0.00000 0.04121 0.04201 -3.09465 D26 3.09449 0.00000 0.00000 0.06034 0.06009 -3.12861 D27 -0.94011 0.00000 0.00000 0.05417 0.05450 -0.88561 D28 1.09819 0.00002 0.00000 0.04974 0.05005 1.14824 D29 0.04413 -0.00001 0.00000 -0.15475 -0.15466 -0.11053 D30 2.14569 -0.00003 0.00000 -0.16579 -0.16592 1.97977 D31 -2.11950 -0.00005 0.00000 -0.16175 -0.16132 -2.28082 D32 -2.04881 -0.00003 0.00000 -0.16545 -0.16525 -2.21406 D33 0.05276 -0.00005 0.00000 -0.17649 -0.17651 -0.12376 D34 2.07075 -0.00007 0.00000 -0.17246 -0.17191 1.89884 D35 2.21520 -0.00004 0.00000 -0.16051 -0.16085 2.05434 D36 -1.96643 -0.00005 0.00000 -0.17154 -0.17212 -2.13854 D37 0.05157 -0.00007 0.00000 -0.16751 -0.16751 -0.11594 D38 0.51823 0.00002 0.00000 0.12130 0.12117 0.63940 D39 -3.03631 0.00005 0.00000 0.08221 0.08244 -2.95387 D40 -1.24277 0.00000 0.00000 0.08110 0.08167 -1.16110 D41 -1.59306 0.00003 0.00000 0.12744 0.12741 -1.46565 D42 1.13559 0.00007 0.00000 0.08836 0.08868 1.22427 D43 2.92913 0.00001 0.00000 0.08725 0.08790 3.01703 D44 2.69103 0.00003 0.00000 0.12456 0.12402 2.81504 D45 -0.86351 0.00006 0.00000 0.08548 0.08529 -0.77823 D46 0.93002 0.00000 0.00000 0.08437 0.08451 1.01454 D47 -0.58003 0.00002 0.00000 -0.02657 -0.02594 -0.60596 D48 2.81571 -0.00001 0.00000 -0.02926 -0.02868 2.78703 D49 2.98697 -0.00002 0.00000 0.01358 0.01371 3.00068 D50 0.09952 -0.00005 0.00000 0.01088 0.01097 0.11049 D51 1.14718 0.00005 0.00000 0.01503 0.01454 1.16172 D52 -1.74027 0.00002 0.00000 0.01234 0.01180 -1.72847 D53 1.11356 -0.00003 0.00000 0.05531 0.05513 1.16869 D54 -1.13176 -0.00002 0.00000 0.05258 0.05199 -1.07976 D55 3.11360 0.00005 0.00000 0.05822 0.05735 -3.11224 D56 -1.01305 -0.00004 0.00000 0.06451 0.06487 -0.94819 D57 3.02482 -0.00002 0.00000 0.06178 0.06173 3.08655 D58 0.98699 0.00005 0.00000 0.06742 0.06708 1.05407 D59 -3.12690 -0.00002 0.00000 0.06096 0.06120 -3.06570 D60 0.91097 -0.00001 0.00000 0.05823 0.05807 0.96903 D61 -1.12686 0.00006 0.00000 0.06387 0.06342 -1.06344 D62 0.01936 -0.00002 0.00000 -0.07322 -0.07312 -0.05376 D63 -1.75192 -0.00009 0.00000 -0.01994 -0.01933 -1.77125 D64 1.92863 0.00005 0.00000 -0.04970 -0.04930 1.87933 D65 1.79358 -0.00010 0.00000 -0.02718 -0.02765 1.76593 D66 0.02231 -0.00016 0.00000 0.02610 0.02613 0.04844 D67 -2.58033 -0.00003 0.00000 -0.00366 -0.00384 -2.58417 D68 -1.90801 0.00005 0.00000 -0.07234 -0.07254 -1.98055 D69 2.60390 -0.00001 0.00000 -0.01907 -0.01876 2.58515 D70 0.00127 0.00013 0.00000 -0.04883 -0.04873 -0.04746 D71 -2.16392 -0.00006 0.00000 0.06865 0.06975 -2.09417 D72 -0.18468 -0.00011 0.00000 0.08411 0.08408 -0.10060 D73 2.46454 0.00003 0.00000 0.04417 0.04418 2.50872 D74 2.15031 -0.00001 0.00000 -0.01270 -0.01357 2.13674 D75 0.18242 -0.00006 0.00000 -0.00792 -0.00779 0.17464 D76 -2.48603 0.00006 0.00000 -0.03660 -0.03624 -2.52227 D77 -1.78810 0.00004 0.00000 -0.09000 -0.08980 -1.87790 D78 2.37055 0.00010 0.00000 -0.08983 -0.08986 2.28068 D79 0.29604 0.00010 0.00000 -0.08933 -0.08913 0.20691 D80 1.78902 0.00013 0.00000 0.06000 0.05988 1.84890 D81 -2.37088 0.00009 0.00000 0.05294 0.05308 -2.31780 D82 -0.29500 -0.00001 0.00000 0.06012 0.06001 -0.23498 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.294017 0.001800 NO RMS Displacement 0.063274 0.001200 NO Predicted change in Energy=-1.073811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383819 1.145204 0.078034 2 6 0 2.725819 0.486967 -1.086410 3 6 0 3.690107 1.095853 -2.081558 4 6 0 3.707526 2.652704 -2.027723 5 6 0 2.648515 3.217724 -1.102517 6 6 0 2.337941 2.556176 0.074089 7 1 0 1.938558 0.593555 0.902582 8 1 0 2.609571 -0.594514 -1.137060 9 1 0 4.697981 0.715275 -1.864672 10 1 0 4.686750 2.991387 -1.662955 11 1 0 2.489838 4.293504 -1.160133 12 1 0 1.847675 3.083920 0.888080 13 1 0 3.604803 3.081264 -3.033318 14 1 0 3.461380 0.737945 -3.094876 15 6 0 0.887718 2.532249 -2.354163 16 6 0 0.851799 1.150252 -2.324766 17 6 0 -0.985975 1.901321 -1.270703 18 1 0 1.226279 3.149953 -3.175330 19 1 0 1.188364 0.461968 -3.086728 20 1 0 -1.912396 1.884211 -1.870264 21 1 0 -1.222136 1.937165 -0.202787 22 8 0 -0.202024 3.026103 -1.632085 23 8 0 -0.213431 0.734480 -1.540839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380642 0.000000 3 C 2.524414 1.513576 0.000000 4 C 2.908431 2.557388 1.557879 0.000000 5 C 2.399814 2.731899 2.558471 1.515506 0.000000 6 C 1.411723 2.403921 2.933890 2.510516 1.385100 7 H 1.087407 2.141782 3.496473 3.994500 3.377977 8 H 2.134019 1.088889 2.217425 3.541640 3.812594 9 H 3.051933 2.132425 1.098948 2.182021 3.323167 10 H 3.426795 3.232611 2.182103 1.098472 2.125964 11 H 3.384684 3.814557 3.537604 2.219843 1.088944 12 H 2.168465 3.378448 4.020661 3.485240 2.149820 13 H 3.862595 3.360571 2.203402 1.097924 2.158958 14 H 3.375553 2.153596 1.098739 2.205834 3.283222 15 C 3.174554 3.028034 3.160844 2.841196 2.266474 16 C 2.849659 2.342098 2.849229 3.240490 2.999421 17 C 3.707602 3.976402 4.813731 4.813170 3.869202 18 H 3.992905 3.701851 3.389117 2.778641 2.514736 19 H 3.451325 2.523027 2.769638 3.502427 3.696394 20 H 4.774878 4.907113 5.661643 5.674408 4.813482 21 H 3.702563 4.297699 5.326136 5.305088 4.175079 22 O 3.626137 3.913724 4.367674 3.947219 2.905638 23 O 3.087904 2.984454 3.957345 4.392101 3.814363 6 7 8 9 10 6 C 0.000000 7 H 2.167439 0.000000 8 H 3.386372 2.453957 0.000000 9 H 3.566160 3.909850 2.570296 0.000000 10 H 2.953580 4.459164 4.177310 2.285060 0.000000 11 H 2.136511 4.271806 4.889538 4.263331 2.602838 12 H 1.086948 2.492065 4.267617 4.616532 3.817943 13 H 3.396562 4.945339 4.254130 2.856339 1.748308 14 H 3.822357 4.280129 2.516758 1.744447 2.937673 15 C 2.828449 3.933089 3.771308 4.249600 3.888602 16 C 3.152736 3.450613 2.746746 3.897949 4.305186 17 C 3.644957 3.871216 4.378927 5.836681 5.789811 18 H 3.485266 4.865376 4.482084 4.438264 3.779852 19 H 3.962070 4.061367 2.633854 3.724915 4.545745 20 H 4.722013 4.917756 5.208633 6.712937 6.694591 21 H 3.624084 3.607924 4.686603 6.269183 6.177249 22 O 3.095687 4.113869 4.610746 5.422551 4.888995 23 O 3.526481 3.259023 3.146205 4.922114 5.396325 11 12 13 14 15 11 H 0.000000 12 H 2.463868 0.000000 13 H 2.494292 4.297077 0.000000 14 H 4.162826 4.896078 2.348510 0.000000 15 C 2.663553 3.426076 2.853984 3.223650 0.000000 16 C 3.730895 3.879848 3.436552 2.751904 1.382776 17 C 4.220905 3.753459 5.057106 4.945706 2.254480 18 H 2.639186 4.111179 2.383749 3.289366 1.081895 19 H 4.481771 4.807122 3.564091 2.289723 2.216552 20 H 5.068396 4.815174 5.764123 5.629482 2.914575 21 H 4.499733 3.453806 5.711410 5.633616 3.071486 22 O 3.012501 3.248976 4.056899 4.560257 1.397435 23 O 4.485449 3.958242 4.723749 3.989897 2.259645 16 17 18 19 20 16 C 0.000000 17 C 2.247791 0.000000 18 H 2.205108 3.175020 0.000000 19 H 1.080554 3.177646 2.689712 0.000000 20 H 2.895867 1.103641 3.627200 3.621777 0.000000 21 H 3.069729 1.094304 4.037524 4.037800 1.805476 22 O 2.260347 1.417854 2.106417 3.259440 2.070271 23 O 1.386406 1.425242 3.252512 2.104534 2.077711 21 22 23 21 H 0.000000 22 O 2.066231 0.000000 23 O 2.062600 2.293467 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849789 -0.769682 1.438513 2 6 0 1.159551 -1.373502 0.236174 3 6 0 2.080733 -0.709627 -0.764628 4 6 0 2.079953 0.843683 -0.645406 5 6 0 1.046556 1.354136 0.338610 6 6 0 0.785626 0.639410 1.496015 7 1 0 0.440609 -1.361775 2.253652 8 1 0 1.055556 -2.453461 0.143683 9 1 0 3.100357 -1.084478 -0.598675 10 1 0 3.066822 1.180768 -0.300290 11 1 0 0.872124 2.428999 0.332155 12 1 0 0.317198 1.125445 2.347954 13 1 0 1.936818 1.312547 -1.627809 14 1 0 1.821545 -1.027939 -1.783807 15 6 0 -0.747714 0.696608 -0.880058 16 6 0 -0.764780 -0.685778 -0.908120 17 6 0 -2.574320 -0.006035 0.239085 18 1 0 -0.445893 1.353019 -1.685369 19 1 0 -0.446069 -1.336584 -1.709663 20 1 0 -3.520729 -0.011254 -0.328636 21 1 0 -2.773653 -0.018427 1.315010 22 8 0 -1.817965 1.144047 -0.100837 23 8 0 -1.796666 -1.149314 -0.106578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9475696 0.9974929 0.9271456 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 648.7961209218 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.021214 -0.000935 -0.006147 Ang= -2.53 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) = -500.490410906 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000262424 0.000384581 0.000970207 2 6 -0.000230721 -0.000523950 -0.000828658 3 6 0.000531399 0.000321366 -0.000111305 4 6 -0.000426679 -0.000478912 -0.000214615 5 6 0.000239039 0.000131946 0.000893215 6 6 -0.000051517 0.000058022 -0.000981414 7 1 -0.000039456 0.000054112 -0.000064505 8 1 0.000145404 -0.000068479 0.000174448 9 1 -0.000003079 0.000222062 0.000111574 10 1 0.000129084 -0.000075804 0.000041910 11 1 -0.000136703 -0.000037573 -0.000010672 12 1 -0.000042385 0.000019836 0.000039033 13 1 -0.000095384 -0.000197035 -0.000043844 14 1 0.000047664 0.000021498 -0.000108104 15 6 -0.002382662 0.000298556 -0.000537966 16 6 0.001746060 -0.000311393 0.000114556 17 6 -0.000310170 -0.001451339 -0.000254136 18 1 0.000225417 0.000098417 0.000216928 19 1 -0.000100250 0.000077608 -0.000139131 20 1 -0.000195250 -0.000357749 0.000049825 21 1 -0.000071762 0.000307749 -0.000028941 22 8 0.002373439 0.000469542 0.000418848 23 8 -0.001089064 0.001036939 0.000292750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382662 RMS 0.000606470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087001 RMS 0.000222393 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00063 0.00100 0.00326 0.00482 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02383 0.02528 0.02834 0.03216 0.03532 Eigenvalues --- 0.03617 0.04079 0.04362 0.04645 0.05186 Eigenvalues --- 0.05186 0.05472 0.07194 0.07203 0.07503 Eigenvalues --- 0.07549 0.07943 0.08523 0.09183 0.09501 Eigenvalues --- 0.09538 0.10107 0.10657 0.10969 0.11802 Eigenvalues --- 0.11868 0.12659 0.14561 0.18579 0.18977 Eigenvalues --- 0.23254 0.25508 0.25864 0.25911 0.28643 Eigenvalues --- 0.29454 0.29889 0.30410 0.31511 0.31909 Eigenvalues --- 0.32008 0.32737 0.33959 0.35268 0.35271 Eigenvalues --- 0.35973 0.36064 0.37319 0.38791 0.39087 Eigenvalues --- 0.41556 0.41626 0.43839 Eigenvectors required to have negative eigenvalues: R15 R6 D69 D67 D73 1 -0.56335 -0.55997 -0.17585 0.17383 -0.15506 D76 R17 D1 D47 D63 1 0.15245 0.12402 0.11827 -0.11701 -0.11366 RFO step: Lambda0=3.130434442D-08 Lambda=-2.86122745D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03437873 RMS(Int)= 0.00076891 Iteration 2 RMS(Cart)= 0.00101078 RMS(Int)= 0.00024303 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00024303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60903 0.00077 0.00000 0.00389 0.00399 2.61303 R2 2.66777 -0.00012 0.00000 -0.00084 -0.00067 2.66710 R3 2.05490 -0.00006 0.00000 -0.00058 -0.00058 2.05432 R4 2.86024 0.00032 0.00000 0.00213 0.00210 2.86235 R5 2.05770 0.00004 0.00000 0.00014 0.00014 2.05784 R6 4.42592 -0.00008 0.00000 -0.06477 -0.06477 4.36115 R7 2.94396 -0.00040 0.00000 -0.00078 -0.00085 2.94311 R8 2.07671 -0.00006 0.00000 -0.00048 -0.00048 2.07624 R9 2.07632 0.00008 0.00000 -0.00042 -0.00042 2.07589 R10 2.86389 0.00019 0.00000 -0.00132 -0.00135 2.86254 R11 2.07581 0.00011 0.00000 0.00056 0.00056 2.07637 R12 2.07478 -0.00003 0.00000 0.00044 0.00044 2.07522 R13 2.61746 -0.00065 0.00000 -0.00417 -0.00410 2.61336 R14 2.05781 -0.00002 0.00000 -0.00011 -0.00011 2.05770 R15 4.28301 -0.00012 0.00000 0.05393 0.05388 4.33689 R16 2.05403 0.00006 0.00000 0.00026 0.00026 2.05429 R17 2.61307 0.00006 0.00000 0.00141 0.00129 2.61436 R18 2.04449 -0.00004 0.00000 -0.00084 -0.00084 2.04365 R19 2.64077 -0.00109 0.00000 -0.00810 -0.00824 2.63253 R20 2.04195 0.00002 0.00000 0.00136 0.00136 2.04331 R21 2.61993 0.00061 0.00000 0.01088 0.01100 2.63093 R22 2.08558 0.00014 0.00000 0.00159 0.00159 2.08717 R23 2.06793 0.00000 0.00000 -0.00123 -0.00123 2.06670 R24 2.67936 0.00105 0.00000 0.00576 0.00568 2.68504 R25 2.69332 -0.00083 0.00000 -0.00920 -0.00907 2.68424 A1 2.07396 -0.00020 0.00000 -0.00397 -0.00409 2.06987 A2 2.09335 0.00011 0.00000 0.00236 0.00241 2.09577 A3 2.08961 0.00008 0.00000 0.00058 0.00063 2.09024 A4 2.11829 -0.00008 0.00000 -0.00826 -0.00871 2.10958 A5 2.07865 -0.00001 0.00000 -0.00173 -0.00175 2.07690 A6 1.68375 -0.00022 0.00000 0.01098 0.01108 1.69483 A7 2.02303 0.00008 0.00000 0.00001 0.00006 2.02310 A8 1.61902 0.00009 0.00000 0.01854 0.01847 1.63749 A9 1.74290 0.00017 0.00000 -0.00343 -0.00336 1.73954 A10 1.96754 -0.00016 0.00000 0.00216 0.00136 1.96890 A11 1.89148 0.00014 0.00000 -0.00360 -0.00335 1.88813 A12 1.92059 0.00007 0.00000 0.00069 0.00095 1.92153 A13 1.90605 -0.00006 0.00000 -0.00082 -0.00055 1.90550 A14 1.93877 0.00001 0.00000 -0.00204 -0.00183 1.93694 A15 1.83395 0.00002 0.00000 0.00362 0.00350 1.83745 A16 1.96694 0.00028 0.00000 0.00322 0.00240 1.96934 A17 1.90663 -0.00017 0.00000 -0.00192 -0.00165 1.90498 A18 1.93626 -0.00017 0.00000 -0.00018 0.00003 1.93629 A19 1.88100 -0.00008 0.00000 0.00260 0.00283 1.88383 A20 1.92650 0.00003 0.00000 -0.00228 -0.00201 1.92449 A21 1.84128 0.00011 0.00000 -0.00169 -0.00181 1.83947 A22 2.09118 0.00000 0.00000 0.01133 0.01083 2.10201 A23 2.02399 0.00011 0.00000 0.00067 0.00073 2.02472 A24 1.66391 0.00001 0.00000 -0.01398 -0.01399 1.64992 A25 2.07615 -0.00005 0.00000 0.00094 0.00091 2.07705 A26 1.72184 -0.00005 0.00000 -0.01925 -0.01916 1.70268 A27 1.72780 -0.00008 0.00000 0.00502 0.00511 1.73291 A28 2.06287 0.00026 0.00000 0.00537 0.00522 2.06808 A29 2.09190 -0.00011 0.00000 -0.00167 -0.00160 2.09030 A30 2.10063 -0.00013 0.00000 -0.00307 -0.00300 2.09764 A31 1.88674 -0.00011 0.00000 -0.01550 -0.01577 1.87097 A32 1.57416 -0.00002 0.00000 -0.02362 -0.02337 1.55079 A33 1.78605 -0.00041 0.00000 -0.00523 -0.00486 1.78119 A34 2.20792 0.00001 0.00000 0.01184 0.01143 2.21935 A35 1.89860 0.00030 0.00000 0.00414 0.00351 1.90210 A36 2.02022 -0.00002 0.00000 0.01116 0.01096 2.03119 A37 1.84782 0.00013 0.00000 0.01819 0.01779 1.86562 A38 1.51399 0.00004 0.00000 0.02529 0.02552 1.53951 A39 1.80378 0.00008 0.00000 -0.01317 -0.01271 1.79108 A40 2.23132 0.00003 0.00000 -0.00770 -0.00815 2.22317 A41 1.90890 -0.00033 0.00000 -0.00719 -0.00745 1.90145 A42 2.03423 0.00020 0.00000 -0.00156 -0.00156 2.03266 A43 1.92784 -0.00011 0.00000 0.00161 0.00159 1.92943 A44 1.91555 0.00043 0.00000 0.00249 0.00267 1.91822 A45 1.91702 -0.00007 0.00000 0.00052 0.00072 1.91773 A46 1.91992 -0.00022 0.00000 -0.00782 -0.00760 1.91232 A47 1.90579 0.00020 0.00000 0.00631 0.00650 1.91229 A48 1.87702 -0.00024 0.00000 -0.00323 -0.00403 1.87298 A49 1.85722 0.00003 0.00000 -0.00754 -0.00891 1.84830 A50 1.85264 0.00020 0.00000 -0.00298 -0.00378 1.84886 D1 0.55885 -0.00005 0.00000 0.01737 0.01722 0.57607 D2 -2.97248 -0.00006 0.00000 -0.01212 -0.01214 -2.98461 D3 -1.13826 0.00000 0.00000 -0.00995 -0.00983 -1.14809 D4 -2.82753 -0.00005 0.00000 0.01268 0.01255 -2.81499 D5 -0.07568 -0.00006 0.00000 -0.01680 -0.01681 -0.09249 D6 1.75854 0.00000 0.00000 -0.01463 -0.01451 1.74403 D7 -0.00723 0.00000 0.00000 0.00186 0.00186 -0.00537 D8 2.88426 0.00006 0.00000 0.00421 0.00422 2.88848 D9 -2.90456 0.00000 0.00000 0.00627 0.00626 -2.89830 D10 -0.01308 0.00005 0.00000 0.00863 0.00862 -0.00445 D11 -0.46477 0.00003 0.00000 -0.05970 -0.05968 -0.52445 D12 1.64708 -0.00005 0.00000 -0.06183 -0.06181 1.58527 D13 -2.63964 0.00009 0.00000 -0.05914 -0.05900 -2.69864 D14 3.05486 0.00006 0.00000 -0.03081 -0.03087 3.02398 D15 -1.11648 -0.00002 0.00000 -0.03293 -0.03300 -1.14948 D16 0.87999 0.00012 0.00000 -0.03024 -0.03019 0.84980 D17 1.26832 -0.00019 0.00000 -0.03637 -0.03654 1.23179 D18 -2.90301 -0.00027 0.00000 -0.03850 -0.03867 -2.94168 D19 -0.90654 -0.00013 0.00000 -0.03581 -0.03586 -0.94240 D20 1.04104 -0.00010 0.00000 -0.03107 -0.03138 1.00967 D21 -2.99914 -0.00004 0.00000 -0.02832 -0.02812 -3.02726 D22 -0.96529 0.00018 0.00000 -0.02466 -0.02455 -0.98984 D23 -1.08832 0.00000 0.00000 -0.02712 -0.02734 -1.11566 D24 1.15468 0.00006 0.00000 -0.02438 -0.02408 1.13060 D25 -3.09465 0.00027 0.00000 -0.02072 -0.02051 -3.11517 D26 -3.12861 -0.00013 0.00000 -0.03071 -0.03100 3.12357 D27 -0.88561 -0.00007 0.00000 -0.02796 -0.02775 -0.91335 D28 1.14824 0.00015 0.00000 -0.02431 -0.02418 1.12406 D29 -0.11053 0.00012 0.00000 0.07665 0.07667 -0.03387 D30 1.97977 0.00008 0.00000 0.08068 0.08065 2.06042 D31 -2.28082 0.00001 0.00000 0.07738 0.07749 -2.20333 D32 -2.21406 0.00009 0.00000 0.08036 0.08040 -2.13366 D33 -0.12376 0.00005 0.00000 0.08439 0.08439 -0.03937 D34 1.89884 -0.00002 0.00000 0.08109 0.08123 1.98007 D35 2.05434 0.00010 0.00000 0.07761 0.07753 2.13187 D36 -2.13854 0.00006 0.00000 0.08164 0.08151 -2.05703 D37 -0.11594 -0.00001 0.00000 0.07835 0.07835 -0.03759 D38 0.63940 -0.00013 0.00000 -0.06285 -0.06289 0.57652 D39 -2.95387 -0.00001 0.00000 -0.03285 -0.03277 -2.98663 D40 -1.16110 -0.00007 0.00000 -0.03430 -0.03411 -1.19521 D41 -1.46565 -0.00003 0.00000 -0.06420 -0.06424 -1.52989 D42 1.22427 0.00009 0.00000 -0.03420 -0.03412 1.19014 D43 3.01703 0.00002 0.00000 -0.03566 -0.03546 2.98157 D44 2.81504 -0.00013 0.00000 -0.06245 -0.06261 2.75243 D45 -0.77823 -0.00001 0.00000 -0.03245 -0.03249 -0.81072 D46 1.01454 -0.00008 0.00000 -0.03390 -0.03383 0.98070 D47 -0.60596 0.00016 0.00000 0.02001 0.02017 -0.58580 D48 2.78703 0.00010 0.00000 0.01742 0.01758 2.80461 D49 3.00068 -0.00001 0.00000 -0.01093 -0.01090 2.98978 D50 0.11049 -0.00007 0.00000 -0.01351 -0.01349 0.09700 D51 1.16172 0.00014 0.00000 -0.00532 -0.00547 1.15625 D52 -1.72847 0.00008 0.00000 -0.00790 -0.00806 -1.73653 D53 1.16869 -0.00016 0.00000 -0.03053 -0.03033 1.13836 D54 -1.07976 -0.00013 0.00000 -0.02927 -0.02940 -1.10917 D55 -3.11224 -0.00006 0.00000 -0.03436 -0.03464 3.13631 D56 -0.94819 -0.00015 0.00000 -0.03506 -0.03478 -0.98297 D57 3.08655 -0.00012 0.00000 -0.03379 -0.03385 3.05269 D58 1.05407 -0.00004 0.00000 -0.03888 -0.03909 1.01498 D59 -3.06570 -0.00005 0.00000 -0.03207 -0.03182 -3.09752 D60 0.96903 -0.00002 0.00000 -0.03081 -0.03089 0.93814 D61 -1.06344 0.00005 0.00000 -0.03590 -0.03613 -1.09957 D62 -0.05376 0.00000 0.00000 0.03812 0.03816 -0.01560 D63 -1.77125 -0.00017 0.00000 -0.00744 -0.00717 -1.77843 D64 1.87933 0.00001 0.00000 0.02867 0.02882 1.90815 D65 1.76593 -0.00012 0.00000 -0.00068 -0.00087 1.76506 D66 0.04844 -0.00029 0.00000 -0.04624 -0.04621 0.00223 D67 -2.58417 -0.00011 0.00000 -0.01012 -0.01021 -2.59438 D68 -1.98055 0.00038 0.00000 0.04971 0.04972 -1.93083 D69 2.58515 0.00021 0.00000 0.00415 0.00439 2.58953 D70 -0.04746 0.00040 0.00000 0.04027 0.04038 -0.00708 D71 -2.09417 -0.00019 0.00000 -0.05656 -0.05614 -2.15031 D72 -0.10060 -0.00039 0.00000 -0.07486 -0.07480 -0.17540 D73 2.50872 0.00005 0.00000 -0.02994 -0.02981 2.47891 D74 2.13674 -0.00008 0.00000 0.02340 0.02317 2.15991 D75 0.17464 -0.00013 0.00000 0.01196 0.01203 0.18666 D76 -2.52227 0.00006 0.00000 0.04528 0.04552 -2.47675 D77 -1.87790 0.00030 0.00000 0.08223 0.08235 -1.79555 D78 2.28068 0.00029 0.00000 0.08366 0.08356 2.36424 D79 0.20691 0.00031 0.00000 0.08235 0.08234 0.28925 D80 1.84890 0.00028 0.00000 -0.05728 -0.05739 1.79150 D81 -2.31780 0.00022 0.00000 -0.05097 -0.05082 -2.36862 D82 -0.23498 -0.00006 0.00000 -0.05867 -0.05863 -0.29361 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.144386 0.001800 NO RMS Displacement 0.034326 0.001200 NO Predicted change in Energy=-1.681844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374683 1.154093 0.077187 2 6 0 2.700925 0.494007 -1.093224 3 6 0 3.695899 1.087668 -2.068864 4 6 0 3.703510 2.644974 -2.050866 5 6 0 2.681704 3.226834 -1.095911 6 6 0 2.361326 2.565399 0.075566 7 1 0 1.914695 0.611025 0.898935 8 1 0 2.570996 -0.585984 -1.144020 9 1 0 4.696622 0.718789 -1.805018 10 1 0 4.696672 2.996946 -1.739361 11 1 0 2.536806 4.304666 -1.150293 12 1 0 1.887492 3.101560 0.893960 13 1 0 3.554226 3.049896 -3.060671 14 1 0 3.504742 0.706985 -3.081423 15 6 0 0.871053 2.546865 -2.331278 16 6 0 0.864395 1.163467 -2.320017 17 6 0 -0.993806 1.871781 -1.277431 18 1 0 1.203281 3.192006 -3.133125 19 1 0 1.191082 0.499037 -3.108025 20 1 0 -1.887910 1.866068 -1.925831 21 1 0 -1.284268 1.884263 -0.223130 22 8 0 -0.195260 3.011396 -1.564565 23 8 0 -0.200383 0.722925 -1.538696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382753 0.000000 3 C 2.521023 1.514688 0.000000 4 C 2.918410 2.559085 1.557429 0.000000 5 C 2.401389 2.732896 2.559543 1.514790 0.000000 6 C 1.411370 2.402511 2.926320 2.515850 1.382930 7 H 1.087098 2.144888 3.493953 4.004764 3.377894 8 H 2.134890 1.088964 2.218525 3.541758 3.814728 9 H 3.020527 2.130724 1.098697 2.181032 3.294392 10 H 3.476720 3.265763 2.180703 1.098768 2.127669 11 H 3.385129 3.814619 3.540671 2.219642 1.088888 12 H 2.167280 3.377855 4.013031 3.489755 2.146170 13 H 3.851174 3.336396 2.203200 1.098159 2.157055 14 H 3.384339 2.155091 1.098515 2.203941 3.311991 15 C 3.162503 3.015864 3.190278 2.847994 2.294983 16 C 2.833310 2.307822 2.843631 3.213702 3.009739 17 C 3.700917 3.947560 4.820221 4.822946 3.921542 18 H 3.978866 3.699099 3.431331 2.778790 2.517377 19 H 3.460575 2.517752 2.774968 3.469139 3.702895 20 H 4.763265 4.861398 5.639617 5.646796 4.839609 21 H 3.743162 4.309482 5.370601 5.366305 4.277051 22 O 3.570649 3.866173 4.369916 3.946032 2.922836 23 O 3.070497 2.944221 3.949067 4.381435 3.843441 6 7 8 9 10 6 C 0.000000 7 H 2.167255 0.000000 8 H 3.385641 2.457077 0.000000 9 H 3.521387 3.880991 2.580240 0.000000 10 H 2.988985 4.515819 4.208363 2.279103 0.000000 11 H 2.135082 4.269584 4.890774 4.236979 2.592712 12 H 1.087086 2.490689 4.268316 4.566540 3.851858 13 H 3.390240 4.930987 4.226100 2.883712 1.747526 14 H 3.837665 4.287272 2.509418 1.746404 2.909596 15 C 2.830929 3.907806 3.756878 4.272446 3.897217 16 C 3.153575 3.430740 2.712202 3.892163 4.287791 17 C 3.683561 3.845186 4.332000 5.829984 5.819014 18 H 3.468343 4.839947 4.483347 4.481529 3.766219 19 H 3.971722 4.073314 2.634151 3.746323 4.516852 20 H 4.748754 4.900433 5.148362 6.684827 6.683590 21 H 3.720688 3.621261 4.670463 6.295375 6.269662 22 O 3.070029 4.035161 4.557431 5.407807 4.895076 23 O 3.544419 3.229261 3.090236 4.904244 5.403017 11 12 13 14 15 11 H 0.000000 12 H 2.459276 0.000000 13 H 2.501826 4.291826 0.000000 14 H 4.196364 4.914585 2.343525 0.000000 15 C 2.694314 3.426805 2.825680 3.299120 0.000000 16 C 3.745977 3.890061 3.367844 2.785596 1.383460 17 C 4.289559 3.811715 5.025186 4.984784 2.245893 18 H 2.635891 4.085797 2.356350 3.387436 1.081453 19 H 4.486257 4.824312 3.477582 2.323139 2.213448 20 H 5.111392 4.871480 5.683850 5.635562 2.870496 21 H 4.617205 3.576278 5.728993 5.700038 3.086865 22 O 3.050960 3.223404 4.037135 4.615320 1.393076 23 O 4.524592 3.991859 4.672076 4.013504 2.258964 16 17 18 19 20 16 C 0.000000 17 C 2.245352 0.000000 18 H 2.211551 3.164457 0.000000 19 H 1.081271 3.163737 2.693114 0.000000 20 H 2.867789 1.104480 3.573673 3.570231 0.000000 21 H 3.087594 1.093652 4.045511 4.045840 1.806628 22 O 2.260181 1.420860 2.109246 3.258244 2.075416 23 O 1.392226 1.420440 3.257122 2.109287 2.074704 21 22 23 21 H 0.000000 22 O 2.062962 0.000000 23 O 2.062578 2.288623 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822243 -0.720391 1.460804 2 6 0 1.116110 -1.368507 0.275227 3 6 0 2.080750 -0.762806 -0.723209 4 6 0 2.084743 0.794278 -0.690703 5 6 0 1.089558 1.364156 0.298961 6 6 0 0.805095 0.690823 1.472928 7 1 0 0.387757 -1.272490 2.290377 8 1 0 0.987630 -2.448351 0.218004 9 1 0 3.089690 -1.131210 -0.492012 10 1 0 3.085594 1.146222 -0.404828 11 1 0 0.940279 2.442022 0.259008 12 1 0 0.353804 1.217891 2.309762 13 1 0 1.905121 1.208218 -1.691874 14 1 0 1.861281 -1.134530 -1.733352 15 6 0 -0.754392 0.690505 -0.889732 16 6 0 -0.757044 -0.692951 -0.891374 17 6 0 -2.586060 0.000101 0.211344 18 1 0 -0.447305 1.344112 -1.694739 19 1 0 -0.451616 -1.348998 -1.694781 20 1 0 -3.498598 -0.002148 -0.410866 21 1 0 -2.845814 0.001840 1.273699 22 8 0 -1.799220 1.144695 -0.088041 23 8 0 -1.797509 -1.143923 -0.083692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527975 0.9988628 0.9273740 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 649.1015814822 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.014986 0.000830 0.004710 Ang= 1.80 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) = -500.490577249 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000071168 -0.000109503 -0.000094258 2 6 -0.000038024 0.000090920 0.000062413 3 6 -0.000070670 -0.000091468 0.000003087 4 6 0.000028246 0.000061865 0.000060848 5 6 0.000056047 -0.000006178 -0.000003566 6 6 -0.000037554 0.000050258 0.000040624 7 1 -0.000016287 -0.000002603 -0.000005275 8 1 -0.000016408 0.000009734 -0.000005455 9 1 -0.000017203 -0.000020737 0.000040740 10 1 -0.000010740 0.000050782 -0.000077448 11 1 0.000035942 0.000004032 -0.000002543 12 1 0.000002770 0.000000522 -0.000006619 13 1 -0.000053862 0.000005046 0.000011446 14 1 0.000055870 -0.000031140 0.000016987 15 6 0.000087448 -0.000116791 -0.000067857 16 6 -0.000147552 0.000136403 -0.000005599 17 6 0.000018544 0.000265818 -0.000087568 18 1 -0.000010756 -0.000008394 -0.000016548 19 1 -0.000010464 0.000047184 -0.000034777 20 1 0.000022579 0.000047645 -0.000014523 21 1 0.000008065 -0.000030145 0.000010590 22 8 -0.000181581 -0.000155646 0.000102538 23 8 0.000224423 -0.000197604 0.000072765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265818 RMS 0.000076715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204009 RMS 0.000033963 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00053 0.00091 0.00329 0.00492 Eigenvalues --- 0.01345 0.01444 0.01499 0.01602 0.02304 Eigenvalues --- 0.02385 0.02528 0.02835 0.03216 0.03535 Eigenvalues --- 0.03621 0.04080 0.04362 0.04647 0.05187 Eigenvalues --- 0.05189 0.05476 0.07192 0.07200 0.07504 Eigenvalues --- 0.07545 0.07942 0.08524 0.09185 0.09490 Eigenvalues --- 0.09541 0.10092 0.10657 0.10969 0.11803 Eigenvalues --- 0.11868 0.12646 0.14568 0.18599 0.18982 Eigenvalues --- 0.23139 0.25514 0.25778 0.25890 0.28658 Eigenvalues --- 0.29251 0.29885 0.30412 0.31512 0.31911 Eigenvalues --- 0.31964 0.32738 0.33960 0.35268 0.35271 Eigenvalues --- 0.35974 0.36064 0.37247 0.38791 0.39078 Eigenvalues --- 0.41564 0.41589 0.43843 Eigenvectors required to have negative eigenvalues: R15 R6 D69 D67 D73 1 0.56284 0.56037 0.17537 -0.17508 0.15372 D76 R17 D47 D1 D38 1 -0.15287 -0.12379 0.11781 -0.11753 -0.11281 RFO step: Lambda0=4.544466976D-08 Lambda=-2.18047129D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01480834 RMS(Int)= 0.00012953 Iteration 2 RMS(Cart)= 0.00016620 RMS(Int)= 0.00003462 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00011 0.00000 -0.00010 -0.00010 2.61293 R2 2.66710 0.00006 0.00000 0.00020 0.00022 2.66732 R3 2.05432 0.00000 0.00000 -0.00005 -0.00005 2.05427 R4 2.86235 -0.00007 0.00000 -0.00026 -0.00026 2.86208 R5 2.05784 -0.00001 0.00000 -0.00009 -0.00009 2.05775 R6 4.36115 -0.00001 0.00000 -0.01274 -0.01275 4.34840 R7 2.94311 0.00009 0.00000 0.00055 0.00055 2.94366 R8 2.07624 0.00000 0.00000 0.00008 0.00008 2.07631 R9 2.07589 -0.00002 0.00000 -0.00042 -0.00042 2.07547 R10 2.86254 -0.00005 0.00000 -0.00033 -0.00033 2.86221 R11 2.07637 -0.00001 0.00000 -0.00012 -0.00012 2.07625 R12 2.07522 0.00000 0.00000 0.00033 0.00033 2.07555 R13 2.61336 0.00002 0.00000 -0.00027 -0.00026 2.61310 R14 2.05770 0.00000 0.00000 0.00008 0.00008 2.05778 R15 4.33689 0.00003 0.00000 0.01035 0.01035 4.34724 R16 2.05429 -0.00001 0.00000 -0.00004 -0.00004 2.05426 R17 2.61436 -0.00011 0.00000 -0.00021 -0.00025 2.61411 R18 2.04365 0.00000 0.00000 -0.00006 -0.00006 2.04359 R19 2.63253 0.00007 0.00000 0.00000 -0.00001 2.63252 R20 2.04331 -0.00001 0.00000 0.00030 0.00030 2.04361 R21 2.63093 -0.00008 0.00000 0.00107 0.00107 2.63199 R22 2.08717 -0.00001 0.00000 0.00021 0.00021 2.08737 R23 2.06670 0.00001 0.00000 -0.00030 -0.00030 2.06640 R24 2.68504 -0.00020 0.00000 -0.00191 -0.00190 2.68313 R25 2.68424 0.00014 0.00000 0.00104 0.00106 2.68530 A1 2.06987 0.00001 0.00000 -0.00091 -0.00094 2.06892 A2 2.09577 -0.00001 0.00000 0.00094 0.00096 2.09672 A3 2.09024 0.00000 0.00000 -0.00010 -0.00008 2.09016 A4 2.10958 0.00002 0.00000 -0.00362 -0.00370 2.10588 A5 2.07690 0.00000 0.00000 0.00006 0.00007 2.07697 A6 1.69483 0.00000 0.00000 0.00334 0.00337 1.69820 A7 2.02310 -0.00002 0.00000 0.00058 0.00062 2.02372 A8 1.63749 0.00000 0.00000 0.00710 0.00707 1.64456 A9 1.73954 0.00000 0.00000 -0.00327 -0.00326 1.73629 A10 1.96890 0.00001 0.00000 0.00046 0.00027 1.96917 A11 1.88813 -0.00002 0.00000 -0.00245 -0.00239 1.88574 A12 1.92153 -0.00001 0.00000 0.00125 0.00131 1.92284 A13 1.90550 0.00002 0.00000 0.00013 0.00019 1.90569 A14 1.93694 0.00001 0.00000 -0.00023 -0.00018 1.93676 A15 1.83745 -0.00001 0.00000 0.00079 0.00076 1.83821 A16 1.96934 -0.00003 0.00000 -0.00002 -0.00021 1.96913 A17 1.90498 0.00003 0.00000 0.00085 0.00091 1.90590 A18 1.93629 0.00002 0.00000 0.00030 0.00035 1.93664 A19 1.88383 0.00000 0.00000 0.00234 0.00240 1.88623 A20 1.92449 -0.00001 0.00000 -0.00211 -0.00204 1.92245 A21 1.83947 -0.00002 0.00000 -0.00136 -0.00139 1.83808 A22 2.10201 0.00001 0.00000 0.00438 0.00431 2.10632 A23 2.02472 -0.00002 0.00000 -0.00124 -0.00121 2.02352 A24 1.64992 0.00000 0.00000 -0.00613 -0.00615 1.64377 A25 2.07705 0.00000 0.00000 -0.00006 -0.00006 2.07700 A26 1.70268 -0.00002 0.00000 -0.00433 -0.00431 1.69837 A27 1.73291 0.00001 0.00000 0.00332 0.00333 1.73624 A28 2.06808 -0.00002 0.00000 0.00084 0.00080 2.06888 A29 2.09030 0.00001 0.00000 -0.00002 0.00000 2.09029 A30 2.09764 0.00001 0.00000 -0.00100 -0.00099 2.09665 A31 1.87097 0.00001 0.00000 -0.00235 -0.00241 1.86856 A32 1.55079 0.00001 0.00000 -0.00470 -0.00467 1.54612 A33 1.78119 -0.00001 0.00000 0.00363 0.00368 1.78486 A34 2.21935 -0.00001 0.00000 0.00159 0.00158 2.22093 A35 1.90210 -0.00001 0.00000 -0.00104 -0.00105 1.90105 A36 2.03119 0.00002 0.00000 0.00178 0.00179 2.03298 A37 1.86562 0.00001 0.00000 0.00274 0.00267 1.86829 A38 1.53951 0.00003 0.00000 0.00727 0.00730 1.54681 A39 1.79108 -0.00008 0.00000 -0.00746 -0.00742 1.78366 A40 2.22317 -0.00004 0.00000 -0.00289 -0.00292 2.22025 A41 1.90145 0.00006 0.00000 0.00033 0.00032 1.90178 A42 2.03266 -0.00001 0.00000 0.00057 0.00059 2.03326 A43 1.92943 0.00002 0.00000 0.00092 0.00092 1.93035 A44 1.91822 -0.00005 0.00000 -0.00025 -0.00024 1.91798 A45 1.91773 0.00003 0.00000 0.00038 0.00040 1.91813 A46 1.91232 0.00000 0.00000 0.00031 0.00031 1.91263 A47 1.91229 -0.00004 0.00000 -0.00078 -0.00078 1.91152 A48 1.87298 0.00003 0.00000 -0.00063 -0.00067 1.87232 A49 1.84830 0.00000 0.00000 -0.00158 -0.00167 1.84663 A50 1.84886 -0.00008 0.00000 -0.00303 -0.00309 1.84577 D1 0.57607 0.00001 0.00000 0.00522 0.00519 0.58126 D2 -2.98461 0.00000 0.00000 -0.00269 -0.00270 -2.98731 D3 -1.14809 0.00000 0.00000 -0.00449 -0.00447 -1.15256 D4 -2.81499 0.00000 0.00000 0.00489 0.00486 -2.81013 D5 -0.09249 -0.00001 0.00000 -0.00302 -0.00302 -0.09551 D6 1.74403 -0.00001 0.00000 -0.00482 -0.00479 1.73924 D7 -0.00537 0.00000 0.00000 0.00583 0.00583 0.00046 D8 2.88848 -0.00001 0.00000 0.00483 0.00484 2.89332 D9 -2.89830 0.00001 0.00000 0.00600 0.00600 -2.89230 D10 -0.00445 0.00000 0.00000 0.00501 0.00501 0.00056 D11 -0.52445 -0.00002 0.00000 -0.02775 -0.02775 -0.55220 D12 1.58527 0.00000 0.00000 -0.02898 -0.02898 1.55629 D13 -2.69864 -0.00003 0.00000 -0.02873 -0.02871 -2.72734 D14 3.02398 -0.00002 0.00000 -0.02000 -0.02001 3.00398 D15 -1.14948 0.00000 0.00000 -0.02123 -0.02124 -1.17072 D16 0.84980 -0.00003 0.00000 -0.02098 -0.02096 0.82883 D17 1.23179 -0.00001 0.00000 -0.02006 -0.02009 1.21170 D18 -2.94168 0.00001 0.00000 -0.02129 -0.02132 -2.96300 D19 -0.94240 -0.00002 0.00000 -0.02104 -0.02104 -0.96344 D20 1.00967 0.00001 0.00000 -0.01336 -0.01337 0.99630 D21 -3.02726 -0.00002 0.00000 -0.01324 -0.01323 -3.04049 D22 -0.98984 -0.00002 0.00000 -0.01152 -0.01152 -1.00136 D23 -1.11566 -0.00001 0.00000 -0.01152 -0.01150 -1.12715 D24 1.13060 -0.00004 0.00000 -0.01140 -0.01136 1.11924 D25 -3.11517 -0.00005 0.00000 -0.00969 -0.00964 -3.12481 D26 3.12357 0.00001 0.00000 -0.01319 -0.01319 3.11038 D27 -0.91335 -0.00002 0.00000 -0.01307 -0.01305 -0.92641 D28 1.12406 -0.00003 0.00000 -0.01135 -0.01134 1.11273 D29 -0.03387 0.00001 0.00000 0.03607 0.03607 0.00220 D30 2.06042 0.00002 0.00000 0.03960 0.03959 2.10001 D31 -2.20333 0.00003 0.00000 0.03863 0.03865 -2.16468 D32 -2.13366 0.00002 0.00000 0.03878 0.03879 -2.09487 D33 -0.03937 0.00003 0.00000 0.04231 0.04231 0.00294 D34 1.98007 0.00004 0.00000 0.04134 0.04137 2.02144 D35 2.13187 0.00001 0.00000 0.03788 0.03785 2.16972 D36 -2.05703 0.00002 0.00000 0.04140 0.04137 -2.01566 D37 -0.03759 0.00003 0.00000 0.04043 0.04043 0.00284 D38 0.57652 -0.00001 0.00000 -0.02766 -0.02766 0.54886 D39 -2.98663 0.00000 0.00000 -0.02000 -0.01999 -3.00662 D40 -1.19521 0.00001 0.00000 -0.01966 -0.01963 -1.21485 D41 -1.52989 -0.00004 0.00000 -0.03031 -0.03031 -1.56020 D42 1.19014 -0.00003 0.00000 -0.02265 -0.02264 1.16751 D43 2.98157 -0.00002 0.00000 -0.02232 -0.02229 2.95928 D44 2.75243 -0.00002 0.00000 -0.02889 -0.02891 2.72352 D45 -0.81072 -0.00001 0.00000 -0.02123 -0.02124 -0.83196 D46 0.98070 0.00000 0.00000 -0.02090 -0.02089 0.95982 D47 -0.58580 0.00000 0.00000 0.00500 0.00503 -0.58077 D48 2.80461 0.00000 0.00000 0.00585 0.00588 2.81049 D49 2.98978 -0.00001 0.00000 -0.00265 -0.00265 2.98713 D50 0.09700 0.00000 0.00000 -0.00180 -0.00180 0.09521 D51 1.15625 -0.00001 0.00000 -0.00390 -0.00393 1.15232 D52 -1.73653 0.00000 0.00000 -0.00305 -0.00308 -1.73961 D53 1.13836 0.00001 0.00000 -0.01150 -0.01153 1.12683 D54 -1.10917 0.00001 0.00000 -0.01089 -0.01092 -1.12009 D55 3.13631 -0.00001 0.00000 -0.01195 -0.01200 3.12431 D56 -0.98297 -0.00001 0.00000 -0.01398 -0.01398 -0.99695 D57 3.05269 -0.00001 0.00000 -0.01337 -0.01337 3.03932 D58 1.01498 -0.00002 0.00000 -0.01444 -0.01445 1.00053 D59 -3.09752 -0.00001 0.00000 -0.01359 -0.01358 -3.11110 D60 0.93814 -0.00001 0.00000 -0.01297 -0.01298 0.92516 D61 -1.09957 -0.00002 0.00000 -0.01404 -0.01406 -1.11362 D62 -0.01560 0.00001 0.00000 0.01599 0.01599 0.00039 D63 -1.77843 -0.00002 0.00000 0.00529 0.00532 -1.77310 D64 1.90815 -0.00005 0.00000 0.00887 0.00889 1.91704 D65 1.76506 0.00003 0.00000 0.00847 0.00844 1.77350 D66 0.00223 0.00000 0.00000 -0.00223 -0.00223 0.00001 D67 -2.59438 -0.00002 0.00000 0.00135 0.00134 -2.59303 D68 -1.93083 0.00003 0.00000 0.01341 0.01339 -1.91744 D69 2.58953 0.00000 0.00000 0.00271 0.00272 2.59225 D70 -0.00708 -0.00003 0.00000 0.00629 0.00629 -0.00079 D71 -2.15031 0.00000 0.00000 -0.01420 -0.01415 -2.16446 D72 -0.17540 0.00000 0.00000 -0.01555 -0.01555 -0.19095 D73 2.47891 -0.00001 0.00000 -0.01115 -0.01115 2.46776 D74 2.15991 0.00002 0.00000 0.00505 0.00500 2.16491 D75 0.18666 0.00002 0.00000 0.00534 0.00533 0.19199 D76 -2.47675 0.00001 0.00000 0.00969 0.00970 -2.46705 D77 -1.79555 -0.00002 0.00000 0.01906 0.01908 -1.77647 D78 2.36424 -0.00001 0.00000 0.01789 0.01789 2.38213 D79 0.28925 0.00002 0.00000 0.01901 0.01903 0.30828 D80 1.79150 -0.00005 0.00000 -0.01549 -0.01549 1.77601 D81 -2.36862 -0.00003 0.00000 -0.01460 -0.01460 -2.38322 D82 -0.29361 -0.00003 0.00000 -0.01503 -0.01504 -0.30865 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.070986 0.001800 NO RMS Displacement 0.014808 0.001200 NO Predicted change in Energy=-1.122380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370249 1.156051 0.076704 2 6 0 2.692270 0.495756 -1.094697 3 6 0 3.700140 1.083405 -2.060474 4 6 0 3.699106 2.641125 -2.061348 5 6 0 2.692526 3.228495 -1.093953 6 6 0 2.370645 2.567537 0.077216 7 1 0 1.903388 0.616341 0.896752 8 1 0 2.554614 -0.583130 -1.147564 9 1 0 4.697431 0.723110 -1.772686 10 1 0 4.696653 3.003272 -1.776925 11 1 0 2.555315 4.307487 -1.146104 12 1 0 1.904580 3.107038 0.897848 13 1 0 3.525496 3.033360 -3.072460 14 1 0 3.529940 0.689705 -3.071550 15 6 0 0.867303 2.554711 -2.321427 16 6 0 0.867094 1.171382 -2.322386 17 6 0 -0.995467 1.862562 -1.279783 18 1 0 1.194333 3.209791 -3.117287 19 1 0 1.194102 0.517888 -3.119569 20 1 0 -1.880695 1.862877 -1.940455 21 1 0 -1.299333 1.861427 -0.229357 22 8 0 -0.195977 3.006086 -1.542749 23 8 0 -0.195232 0.718386 -1.543846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382703 0.000000 3 C 2.518217 1.514549 0.000000 4 C 2.922767 2.559441 1.557720 0.000000 5 C 2.401942 2.732739 2.559465 1.514616 0.000000 6 C 1.411486 2.401896 2.922315 2.518667 1.382791 7 H 1.087072 2.145401 3.491654 4.009328 3.377720 8 H 2.134848 1.088917 2.218778 3.541283 3.814497 9 H 3.003907 2.128856 1.098737 2.181458 3.279829 10 H 3.501474 3.281863 2.181588 1.098702 2.129250 11 H 3.385419 3.814537 3.541384 2.218714 1.088931 12 H 2.167366 3.377793 4.008839 3.492024 2.145432 13 H 3.843971 3.323438 2.203846 1.098333 2.155553 14 H 3.387309 2.155749 1.098291 2.203897 3.325298 15 C 3.156917 3.012418 3.202781 2.845034 2.300460 16 C 2.831138 2.301077 2.846487 3.201340 3.012136 17 C 3.696925 3.937234 4.823410 4.822450 3.937207 18 H 3.975198 3.701441 3.452165 2.777099 2.517700 19 H 3.465073 2.518948 2.778798 3.450074 3.700782 20 H 4.758052 4.847301 5.636284 5.635110 4.847249 21 H 3.749275 4.306595 5.380803 5.380382 4.307126 22 O 3.553980 3.852853 4.375439 3.946367 2.931609 23 O 3.065848 2.930694 3.946400 4.373855 3.852557 6 7 8 9 10 6 C 0.000000 7 H 2.167288 0.000000 8 H 3.385357 2.458059 0.000000 9 H 3.498283 3.865743 2.586253 0.000000 10 H 3.006330 4.544042 4.224536 2.280166 0.000000 11 H 2.134957 4.268821 4.890618 4.222443 2.585390 12 H 1.087066 2.490698 4.268910 4.540361 3.867925 13 H 3.386906 4.922180 4.210325 2.898292 1.746689 14 H 3.845120 4.289344 2.504614 1.746768 2.896526 15 C 2.830846 3.897105 3.751136 4.280859 3.893791 16 C 3.157214 3.427072 2.703007 3.895458 4.280055 17 C 3.697180 3.833240 4.313000 5.826696 5.826543 18 H 3.464253 4.831278 4.485134 4.501470 3.755725 19 H 3.975519 4.079659 2.636672 3.758925 4.499743 20 H 4.758301 4.891102 5.126753 6.678244 6.677481 21 H 3.749842 3.616046 4.655306 6.295936 6.296874 22 O 3.066620 4.008664 4.539207 5.404654 4.898232 23 O 3.554001 3.220425 3.068003 4.898014 5.404218 11 12 13 14 15 11 H 0.000000 12 H 2.458104 0.000000 13 H 2.505094 4.289072 0.000000 14 H 4.212550 4.923556 2.343659 0.000000 15 C 2.702405 3.427060 2.803417 3.336250 0.000000 16 C 3.750851 3.897825 3.331167 2.807847 1.383329 17 C 4.313187 3.834197 5.002356 5.006528 2.243659 18 H 2.634914 4.078764 2.338260 3.436275 1.081420 19 H 4.484253 4.831988 3.430045 2.342640 2.211894 20 H 5.126919 4.892056 5.646093 5.650723 2.859242 21 H 4.656388 3.617623 5.721506 5.724759 3.090584 22 O 3.069297 3.221653 4.023695 4.645999 1.393069 23 O 4.539312 4.009581 4.641075 4.026364 2.259580 16 17 18 19 20 16 C 0.000000 17 C 2.243632 0.000000 18 H 2.212253 3.160169 0.000000 19 H 1.081430 3.160249 2.691903 0.000000 20 H 2.859087 1.104589 3.557373 3.557201 0.000000 21 H 3.090362 1.093494 4.046800 4.046683 1.807164 22 O 2.259223 1.419853 2.110361 3.257270 2.074457 23 O 1.392791 1.421000 3.257868 2.110297 2.075558 21 22 23 21 H 0.000000 22 O 2.062192 0.000000 23 O 2.062392 2.287700 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813919 -0.706419 1.466176 2 6 0 1.103071 -1.366427 0.286071 3 6 0 2.083341 -0.778401 -0.707485 4 6 0 2.081995 0.779319 -0.708022 5 6 0 1.102843 1.366312 0.287349 6 6 0 0.814068 0.705067 1.466956 7 1 0 0.370348 -1.246376 2.298893 8 1 0 0.964186 -2.445330 0.236874 9 1 0 3.088379 -1.138562 -0.447861 10 1 0 3.087062 1.141601 -0.451626 11 1 0 0.964024 2.445288 0.239280 12 1 0 0.371111 1.244321 2.300447 13 1 0 1.880014 1.171715 -1.713787 14 1 0 1.884914 -1.171938 -1.713466 15 6 0 -0.755974 0.692417 -0.888569 16 6 0 -0.755954 -0.690912 -0.889794 17 6 0 -2.588659 -0.000287 0.204789 18 1 0 -0.451522 1.347712 -1.693160 19 1 0 -0.451319 -1.344190 -1.695968 20 1 0 -3.492074 -0.000014 -0.430788 21 1 0 -2.862936 -0.001682 1.263326 22 8 0 -1.797073 1.143440 -0.080278 23 8 0 -1.795937 -1.144260 -0.081847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540113 0.9991142 0.9274032 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 649.1770984410 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003905 0.000036 0.001156 Ang= 0.47 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) = -500.490585500 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036026 0.000073696 0.000045914 2 6 -0.000002424 -0.000030668 -0.000025703 3 6 0.000036242 0.000034217 -0.000005006 4 6 -0.000022924 -0.000023608 -0.000043635 5 6 -0.000013530 0.000002674 0.000002230 6 6 0.000020310 -0.000045245 -0.000005462 7 1 0.000008675 0.000000747 0.000002812 8 1 -0.000004522 -0.000004988 -0.000001131 9 1 0.000004230 0.000014002 -0.000004276 10 1 0.000008976 -0.000018699 0.000021007 11 1 -0.000000471 0.000001421 0.000012060 12 1 -0.000002813 -0.000003784 0.000000960 13 1 0.000008095 -0.000006125 -0.000008265 14 1 -0.000015401 0.000012637 -0.000013644 15 6 -0.000055417 0.000095215 0.000028163 16 6 0.000188658 -0.000143792 -0.000069910 17 6 -0.000035726 -0.000374080 0.000107190 18 1 -0.000014145 0.000000343 -0.000002982 19 1 0.000025466 -0.000041113 0.000028217 20 1 0.000013001 -0.000054731 0.000004756 21 1 -0.000009949 0.000031047 0.000010615 22 8 0.000161343 0.000235961 -0.000035738 23 8 -0.000261647 0.000244874 -0.000048170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374080 RMS 0.000082445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268159 RMS 0.000034583 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00064 0.00207 0.00326 0.00526 Eigenvalues --- 0.01346 0.01445 0.01500 0.01603 0.02305 Eigenvalues --- 0.02400 0.02531 0.02832 0.03214 0.03545 Eigenvalues --- 0.03630 0.04080 0.04363 0.04646 0.05182 Eigenvalues --- 0.05190 0.05475 0.07130 0.07199 0.07504 Eigenvalues --- 0.07526 0.07947 0.08524 0.09180 0.09509 Eigenvalues --- 0.09547 0.10141 0.10658 0.10973 0.11804 Eigenvalues --- 0.11868 0.12646 0.14569 0.18599 0.18974 Eigenvalues --- 0.23103 0.25513 0.25776 0.25893 0.28660 Eigenvalues --- 0.29203 0.29884 0.30412 0.31513 0.31913 Eigenvalues --- 0.31948 0.32754 0.33970 0.35268 0.35271 Eigenvalues --- 0.35974 0.36064 0.37292 0.38791 0.39087 Eigenvalues --- 0.41569 0.41590 0.43843 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D76 1 0.56434 0.55995 0.17459 -0.17431 -0.15493 D73 R17 D1 D47 D38 1 0.15431 -0.12362 -0.11785 0.11708 -0.11182 RFO step: Lambda0=2.906287174D-08 Lambda=-2.06531701D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172579 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61293 0.00005 0.00000 0.00010 0.00010 2.61303 R2 2.66732 -0.00005 0.00000 -0.00012 -0.00012 2.66721 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.86208 0.00004 0.00000 0.00015 0.00015 2.86223 R5 2.05775 0.00001 0.00000 0.00002 0.00002 2.05777 R6 4.34840 -0.00002 0.00000 0.00082 0.00082 4.34922 R7 2.94366 -0.00003 0.00000 -0.00013 -0.00013 2.94353 R8 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R9 2.07547 0.00001 0.00000 0.00006 0.00006 2.07553 R10 2.86221 0.00003 0.00000 0.00004 0.00004 2.86225 R11 2.07625 0.00001 0.00000 0.00004 0.00004 2.07628 R12 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R13 2.61310 0.00000 0.00000 0.00000 0.00000 2.61309 R14 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05778 R15 4.34724 -0.00001 0.00000 0.00009 0.00009 4.34733 R16 2.05426 0.00000 0.00000 0.00001 0.00001 2.05427 R17 2.61411 0.00010 0.00000 0.00018 0.00018 2.61429 R18 2.04359 0.00000 0.00000 -0.00001 -0.00001 2.04358 R19 2.63252 0.00001 0.00000 -0.00038 -0.00038 2.63214 R20 2.04361 0.00001 0.00000 -0.00006 -0.00006 2.04355 R21 2.63199 0.00009 0.00000 0.00010 0.00010 2.63209 R22 2.08737 -0.00001 0.00000 -0.00009 -0.00009 2.08728 R23 2.06640 0.00001 0.00000 0.00011 0.00011 2.06651 R24 2.68313 0.00027 0.00000 0.00144 0.00144 2.68457 R25 2.68530 -0.00020 0.00000 -0.00116 -0.00116 2.68415 A1 2.06892 0.00000 0.00000 0.00005 0.00005 2.06897 A2 2.09672 0.00000 0.00000 -0.00005 -0.00005 2.09668 A3 2.09016 0.00000 0.00000 0.00009 0.00009 2.09025 A4 2.10588 -0.00001 0.00000 0.00025 0.00024 2.10612 A5 2.07697 0.00000 0.00000 0.00001 0.00001 2.07698 A6 1.69820 0.00001 0.00000 0.00013 0.00013 1.69833 A7 2.02372 0.00001 0.00000 -0.00002 -0.00002 2.02370 A8 1.64456 -0.00001 0.00000 -0.00080 -0.00080 1.64376 A9 1.73629 0.00000 0.00000 0.00007 0.00007 1.73636 A10 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A11 1.88574 0.00001 0.00000 0.00024 0.00024 1.88598 A12 1.92284 0.00001 0.00000 -0.00011 -0.00011 1.92273 A13 1.90569 -0.00001 0.00000 -0.00009 -0.00008 1.90560 A14 1.93676 0.00000 0.00000 -0.00008 -0.00008 1.93668 A15 1.83821 0.00001 0.00000 0.00003 0.00003 1.83824 A16 1.96913 0.00001 0.00000 0.00003 0.00003 1.96916 A17 1.90590 -0.00002 0.00000 -0.00028 -0.00028 1.90562 A18 1.93664 0.00000 0.00000 0.00001 0.00001 1.93666 A19 1.88623 0.00000 0.00000 -0.00027 -0.00027 1.88596 A20 1.92245 0.00001 0.00000 0.00031 0.00031 1.92275 A21 1.83808 0.00001 0.00000 0.00019 0.00019 1.83827 A22 2.10632 -0.00001 0.00000 -0.00032 -0.00032 2.10600 A23 2.02352 0.00001 0.00000 0.00016 0.00016 2.02367 A24 1.64377 -0.00001 0.00000 0.00040 0.00040 1.64416 A25 2.07700 -0.00001 0.00000 -0.00007 -0.00007 2.07692 A26 1.69837 0.00001 0.00000 0.00028 0.00028 1.69866 A27 1.73624 0.00000 0.00000 -0.00013 -0.00013 1.73611 A28 2.06888 0.00001 0.00000 0.00001 0.00001 2.06889 A29 2.09029 -0.00001 0.00000 -0.00005 -0.00005 2.09024 A30 2.09665 0.00000 0.00000 0.00005 0.00005 2.09670 A31 1.86856 -0.00002 0.00000 0.00004 0.00004 1.86859 A32 1.54612 0.00001 0.00000 0.00009 0.00009 1.54621 A33 1.78486 0.00000 0.00000 -0.00015 -0.00014 1.78472 A34 2.22093 0.00000 0.00000 -0.00020 -0.00020 2.22073 A35 1.90105 0.00001 0.00000 0.00047 0.00047 1.90152 A36 2.03298 0.00000 0.00000 -0.00030 -0.00030 2.03269 A37 1.86829 0.00000 0.00000 -0.00013 -0.00013 1.86816 A38 1.54681 -0.00002 0.00000 -0.00102 -0.00102 1.54580 A39 1.78366 0.00005 0.00000 0.00130 0.00130 1.78496 A40 2.22025 0.00004 0.00000 0.00082 0.00082 2.22107 A41 1.90178 -0.00006 0.00000 -0.00025 -0.00025 1.90152 A42 2.03326 0.00001 0.00000 -0.00056 -0.00056 2.03270 A43 1.93035 0.00000 0.00000 -0.00027 -0.00027 1.93008 A44 1.91798 0.00004 0.00000 0.00004 0.00005 1.91803 A45 1.91813 -0.00005 0.00000 -0.00021 -0.00021 1.91792 A46 1.91263 0.00000 0.00000 -0.00059 -0.00058 1.91205 A47 1.91152 0.00005 0.00000 0.00079 0.00079 1.91231 A48 1.87232 -0.00002 0.00000 0.00025 0.00024 1.87256 A49 1.84663 -0.00003 0.00000 0.00034 0.00033 1.84696 A50 1.84577 0.00011 0.00000 0.00134 0.00133 1.84710 D1 0.58126 -0.00001 0.00000 -0.00050 -0.00050 0.58076 D2 -2.98731 0.00000 0.00000 0.00014 0.00014 -2.98717 D3 -1.15256 0.00000 0.00000 0.00031 0.00031 -1.15225 D4 -2.81013 0.00000 0.00000 -0.00007 -0.00007 -2.81020 D5 -0.09551 0.00001 0.00000 0.00057 0.00057 -0.09495 D6 1.73924 0.00001 0.00000 0.00073 0.00073 1.73997 D7 0.00046 0.00000 0.00000 -0.00029 -0.00029 0.00016 D8 2.89332 0.00001 0.00000 -0.00027 -0.00027 2.89305 D9 -2.89230 0.00000 0.00000 -0.00069 -0.00069 -2.89300 D10 0.00056 0.00000 0.00000 -0.00067 -0.00067 -0.00012 D11 -0.55220 0.00001 0.00000 0.00204 0.00204 -0.55016 D12 1.55629 0.00000 0.00000 0.00211 0.00211 1.55839 D13 -2.72734 0.00001 0.00000 0.00222 0.00222 -2.72513 D14 3.00398 0.00000 0.00000 0.00141 0.00141 3.00539 D15 -1.17072 -0.00001 0.00000 0.00148 0.00148 -1.16924 D16 0.82883 0.00001 0.00000 0.00159 0.00159 0.83042 D17 1.21170 0.00001 0.00000 0.00175 0.00175 1.21345 D18 -2.96300 0.00000 0.00000 0.00182 0.00182 -2.96118 D19 -0.96344 0.00001 0.00000 0.00193 0.00193 -0.96151 D20 0.99630 -0.00002 0.00000 0.00017 0.00017 0.99646 D21 -3.04049 0.00001 0.00000 0.00063 0.00064 -3.03986 D22 -1.00136 0.00002 0.00000 -0.00007 -0.00007 -1.00143 D23 -1.12715 -0.00001 0.00000 0.00005 0.00005 -1.12710 D24 1.11924 0.00002 0.00000 0.00052 0.00052 1.11976 D25 -3.12481 0.00004 0.00000 -0.00018 -0.00018 -3.12499 D26 3.11038 -0.00002 0.00000 0.00024 0.00023 3.11062 D27 -0.92641 0.00001 0.00000 0.00070 0.00070 -0.92570 D28 1.11273 0.00002 0.00000 0.00000 0.00000 1.11273 D29 0.00220 0.00000 0.00000 -0.00257 -0.00257 -0.00037 D30 2.10001 -0.00001 0.00000 -0.00309 -0.00309 2.09692 D31 -2.16468 -0.00001 0.00000 -0.00301 -0.00301 -2.16769 D32 -2.09487 0.00000 0.00000 -0.00283 -0.00283 -2.09769 D33 0.00294 -0.00001 0.00000 -0.00334 -0.00334 -0.00041 D34 2.02144 -0.00001 0.00000 -0.00327 -0.00327 2.01817 D35 2.16972 0.00001 0.00000 -0.00277 -0.00277 2.16695 D36 -2.01566 0.00000 0.00000 -0.00328 -0.00328 -2.01894 D37 0.00284 -0.00001 0.00000 -0.00321 -0.00321 -0.00037 D38 0.54886 -0.00001 0.00000 0.00198 0.00198 0.55084 D39 -3.00662 -0.00001 0.00000 0.00137 0.00137 -3.00525 D40 -1.21485 -0.00002 0.00000 0.00146 0.00146 -1.21339 D41 -1.56020 0.00001 0.00000 0.00250 0.00250 -1.55770 D42 1.16751 0.00001 0.00000 0.00188 0.00188 1.16939 D43 2.95928 0.00000 0.00000 0.00198 0.00198 2.96126 D44 2.72352 0.00000 0.00000 0.00226 0.00226 2.72578 D45 -0.83196 0.00000 0.00000 0.00165 0.00164 -0.83031 D46 0.95982 -0.00001 0.00000 0.00174 0.00174 0.96155 D47 -0.58077 0.00000 0.00000 -0.00044 -0.00044 -0.58121 D48 2.81049 0.00000 0.00000 -0.00045 -0.00045 2.81004 D49 2.98713 0.00001 0.00000 0.00014 0.00014 2.98727 D50 0.09521 0.00000 0.00000 0.00013 0.00013 0.09534 D51 1.15232 0.00000 0.00000 0.00013 0.00013 1.15246 D52 -1.73961 0.00000 0.00000 0.00013 0.00013 -1.73948 D53 1.12683 -0.00001 0.00000 0.00018 0.00018 1.12701 D54 -1.12009 0.00000 0.00000 0.00035 0.00035 -1.11974 D55 3.12431 0.00000 0.00000 0.00065 0.00065 3.12496 D56 -0.99695 0.00000 0.00000 0.00038 0.00038 -0.99657 D57 3.03932 0.00000 0.00000 0.00055 0.00055 3.03987 D58 1.00053 0.00000 0.00000 0.00085 0.00085 1.00138 D59 -3.11110 0.00000 0.00000 0.00041 0.00041 -3.11069 D60 0.92516 0.00000 0.00000 0.00058 0.00058 0.92575 D61 -1.11362 0.00001 0.00000 0.00088 0.00088 -1.11275 D62 0.00039 0.00001 0.00000 -0.00036 -0.00036 0.00003 D63 -1.77310 0.00002 0.00000 0.00073 0.00073 -1.77237 D64 1.91704 0.00003 0.00000 0.00096 0.00096 1.91800 D65 1.77350 0.00000 0.00000 -0.00031 -0.00031 1.77319 D66 0.00001 0.00001 0.00000 0.00078 0.00078 0.00079 D67 -2.59303 0.00002 0.00000 0.00101 0.00101 -2.59203 D68 -1.91744 0.00001 0.00000 -0.00042 -0.00042 -1.91786 D69 2.59225 0.00002 0.00000 0.00067 0.00067 2.59292 D70 -0.00079 0.00003 0.00000 0.00090 0.00089 0.00011 D71 -2.16446 0.00002 0.00000 0.00278 0.00278 -2.16168 D72 -0.19095 0.00001 0.00000 0.00293 0.00293 -0.18802 D73 2.46776 0.00002 0.00000 0.00283 0.00283 2.47058 D74 2.16491 -0.00002 0.00000 -0.00373 -0.00374 2.16118 D75 0.19199 -0.00002 0.00000 -0.00409 -0.00410 0.18790 D76 -2.46705 -0.00002 0.00000 -0.00437 -0.00437 -2.47143 D77 -1.77647 0.00004 0.00000 -0.00544 -0.00544 -1.78191 D78 2.38213 0.00002 0.00000 -0.00475 -0.00475 2.37738 D79 0.30828 -0.00002 0.00000 -0.00552 -0.00552 0.30276 D80 1.77601 0.00003 0.00000 0.00602 0.00602 1.78203 D81 -2.38322 0.00002 0.00000 0.00605 0.00606 -2.37716 D82 -0.30865 0.00003 0.00000 0.00594 0.00594 -0.30271 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009493 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-1.018097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369706 1.156264 0.076690 2 6 0 2.692291 0.495789 -1.094518 3 6 0 3.699695 1.083661 -2.060772 4 6 0 3.699601 2.641311 -2.060383 5 6 0 2.691758 3.228556 -1.094194 6 6 0 2.369518 2.567688 0.076927 7 1 0 1.903216 0.616431 0.896879 8 1 0 2.554957 -0.583156 -1.147219 9 1 0 4.697119 0.722622 -1.774425 10 1 0 4.696858 3.002340 -1.773454 11 1 0 2.554225 4.307496 -1.146506 12 1 0 1.902789 3.107110 0.897241 13 1 0 3.528368 3.034480 -3.071523 14 1 0 3.528140 0.690954 -3.072041 15 6 0 0.867502 2.554351 -2.322966 16 6 0 0.867268 1.170926 -2.323515 17 6 0 -0.994908 1.862407 -1.278962 18 1 0 1.195198 3.209013 -3.118888 19 1 0 1.195277 0.516503 -3.119480 20 1 0 -1.883083 1.862774 -1.935583 21 1 0 -1.294309 1.862120 -0.227195 22 8 0 -0.196127 3.006525 -1.545589 23 8 0 -0.196575 0.718499 -1.546625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382757 0.000000 3 C 2.518509 1.514629 0.000000 4 C 2.922511 2.559459 1.557650 0.000000 5 C 2.401891 2.732767 2.559450 1.514637 0.000000 6 C 1.411424 2.401922 2.922578 2.518458 1.382790 7 H 1.087080 2.145428 3.491897 4.009057 3.377775 8 H 2.134913 1.088926 2.218847 3.541365 3.814534 9 H 3.005250 2.129099 1.098726 2.181325 3.280837 10 H 3.499524 3.280555 2.181334 1.098722 2.129083 11 H 3.385339 3.814561 3.541341 2.218835 1.088928 12 H 2.167283 3.377783 4.009122 3.491854 2.145469 13 H 3.844664 3.324534 2.203785 1.098321 2.155786 14 H 3.387180 2.155766 1.098323 2.203802 3.324279 15 C 3.157469 3.012742 3.202029 2.845575 2.300508 16 C 2.831699 2.301511 2.845926 3.202090 3.012280 17 C 3.695545 3.936635 4.822548 4.822419 3.935988 18 H 3.975546 3.701478 3.450976 2.777545 2.517828 19 H 3.464691 2.518323 2.777524 3.450817 3.700874 20 H 4.757585 4.848720 5.638272 5.638090 4.847934 21 H 3.743739 4.302568 5.376624 5.376510 4.302042 22 O 3.555103 3.853598 4.374958 3.946530 2.931371 23 O 3.067994 2.932499 3.946975 4.375082 3.853251 6 7 8 9 10 6 C 0.000000 7 H 2.167294 0.000000 8 H 3.385371 2.458071 0.000000 9 H 3.499928 3.866916 2.585982 0.000000 10 H 3.004886 4.541770 4.223232 2.279718 0.000000 11 H 2.134909 4.268864 4.890652 4.223458 2.585995 12 H 1.087073 2.490679 4.268864 4.542232 3.866576 13 H 3.387265 4.923038 4.211623 2.897090 1.746822 14 H 3.844545 4.289319 2.505071 1.746803 2.897367 15 C 2.831203 3.898158 3.751511 4.280431 3.894434 16 C 3.157502 3.428059 2.703474 3.894899 4.280468 17 C 3.695296 3.832214 4.312734 5.826128 5.825818 18 H 3.464615 4.832096 4.485194 4.500352 3.756931 19 H 3.975327 4.079499 2.635867 3.756935 4.500249 20 H 4.757281 4.890018 5.128381 6.680194 6.679859 21 H 3.743521 3.611018 4.652168 6.292026 6.291669 22 O 3.067193 4.010666 4.540151 5.404854 4.898290 23 O 3.555314 3.223392 3.069977 4.898995 5.404911 11 12 13 14 15 11 H 0.000000 12 H 2.458089 0.000000 13 H 2.505037 4.289391 0.000000 14 H 4.211362 4.922883 2.343526 0.000000 15 C 2.702334 3.427403 2.805542 3.333520 0.000000 16 C 3.750899 3.897997 3.333737 2.805513 1.383425 17 C 4.311884 3.831682 5.004703 5.004537 2.244393 18 H 2.635130 4.079260 2.340168 3.432992 1.081415 19 H 4.484529 4.831757 3.433048 2.339857 2.212396 20 H 5.127281 4.889386 5.652173 5.652082 2.862528 21 H 4.651475 3.610511 5.720389 5.720209 3.089477 22 O 3.068588 3.222264 4.025062 4.643500 1.392869 23 O 4.539592 4.010645 4.643736 4.025065 2.259495 16 17 18 19 20 16 C 0.000000 17 C 2.244311 0.000000 18 H 2.212228 3.161524 0.000000 19 H 1.081398 3.161625 2.692510 0.000000 20 H 2.862443 1.104540 3.562076 3.562354 0.000000 21 H 3.089454 1.093552 4.046437 4.046485 1.806999 22 O 2.259514 1.420614 2.109990 3.257814 2.075110 23 O 1.392842 1.420389 3.257560 2.109959 2.074841 21 22 23 21 H 0.000000 22 O 2.062482 0.000000 23 O 2.062471 2.288027 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814029 -0.705690 1.466780 2 6 0 1.103301 -1.366412 0.287040 3 6 0 2.082814 -0.778680 -0.707559 4 6 0 2.082583 0.778971 -0.707530 5 6 0 1.102517 1.366354 0.286742 6 6 0 0.813715 0.705734 1.466692 7 1 0 0.371062 -1.245371 2.300006 8 1 0 0.964628 -2.445382 0.238511 9 1 0 3.087999 -1.139562 -0.449557 10 1 0 3.087548 1.140156 -0.449110 11 1 0 0.963453 2.445270 0.238103 12 1 0 0.370408 1.245308 2.299800 13 1 0 1.882678 1.171886 -1.713494 14 1 0 1.882658 -1.171640 -1.713458 15 6 0 -0.755820 0.691699 -0.889592 16 6 0 -0.755939 -0.691726 -0.889812 17 6 0 -2.587778 -0.000163 0.207020 18 1 0 -0.450913 1.346202 -1.694648 19 1 0 -0.450595 -1.346308 -1.694615 20 1 0 -3.494235 -0.000029 -0.424123 21 1 0 -2.857202 -0.000229 1.266863 22 8 0 -1.796997 1.143962 -0.082440 23 8 0 -1.797256 -1.144064 -0.082931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535213 0.9990241 0.9273933 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 649.1465574398 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000233 -0.000012 0.000047 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) = -500.490586488 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.000003844 -0.000003421 0.000002094 2 6 -0.000008191 0.000000065 -0.000007236 3 6 -0.000003798 -0.000005395 -0.000000483 4 6 -0.000001388 0.000002218 -0.000001437 5 6 0.000000866 0.000004433 0.000001828 6 6 0.000000074 0.000003097 0.000000798 7 1 -0.000001724 0.000001024 -0.000002130 8 1 0.000001544 -0.000000081 0.000000466 9 1 -0.000001362 -0.000002302 -0.000001892 10 1 -0.000001250 0.000001548 -0.000002414 11 1 0.000002548 0.000000367 0.000000702 12 1 0.000000642 0.000000801 -0.000000364 13 1 -0.000001678 0.000000688 0.000000178 14 1 -0.000000341 -0.000000125 0.000000273 15 6 0.000030988 -0.000003875 -0.000016428 16 6 0.000012143 0.000010863 -0.000003737 17 6 -0.000011656 0.000086569 0.000025248 18 1 0.000005757 0.000001443 0.000002029 19 1 -0.000006303 0.000005307 -0.000004595 20 1 0.000003676 0.000012600 0.000000446 21 1 -0.000000583 -0.000009114 0.000006413 22 8 -0.000057965 -0.000053863 -0.000006790 23 8 0.000034159 -0.000052848 0.000007030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086569 RMS 0.000017368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058183 RMS 0.000007578 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00017 0.00209 0.00346 0.00524 Eigenvalues --- 0.01346 0.01445 0.01501 0.01604 0.02308 Eigenvalues --- 0.02413 0.02533 0.02824 0.03212 0.03549 Eigenvalues --- 0.03637 0.04080 0.04363 0.04649 0.05173 Eigenvalues --- 0.05191 0.05473 0.07043 0.07199 0.07504 Eigenvalues --- 0.07507 0.07952 0.08524 0.09168 0.09544 Eigenvalues --- 0.09580 0.10187 0.10659 0.10981 0.11804 Eigenvalues --- 0.11868 0.12651 0.14569 0.18603 0.18966 Eigenvalues --- 0.23151 0.25509 0.25815 0.25894 0.28659 Eigenvalues --- 0.29232 0.29885 0.30411 0.31513 0.31914 Eigenvalues --- 0.31943 0.32764 0.33979 0.35268 0.35271 Eigenvalues --- 0.35974 0.36064 0.37329 0.38791 0.39093 Eigenvalues --- 0.41571 0.41600 0.43843 Eigenvectors required to have negative eigenvalues: R6 R15 D67 D69 D73 1 0.56477 0.56029 -0.17444 0.17377 0.15471 D76 R17 D1 D47 D38 1 -0.15435 -0.12342 -0.11750 0.11691 -0.11237 RFO step: Lambda0=2.833687625D-10 Lambda=-4.62189500D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399470 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 0.00000 0.00000 0.00010 0.00010 2.61313 R2 2.66721 0.00000 0.00000 0.00003 0.00003 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00002 0.00002 2.05779 R6 4.34922 -0.00001 0.00000 -0.00014 -0.00014 4.34909 R7 2.94353 0.00001 0.00000 0.00000 0.00000 2.94353 R8 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R9 2.07553 0.00000 0.00000 0.00007 0.00007 2.07560 R10 2.86225 0.00000 0.00000 0.00004 0.00004 2.86229 R11 2.07628 0.00000 0.00000 0.00002 0.00002 2.07631 R12 2.07553 0.00000 0.00000 -0.00007 -0.00007 2.07545 R13 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R14 2.05778 0.00000 0.00000 -0.00003 -0.00003 2.05775 R15 4.34733 0.00000 0.00000 0.00076 0.00076 4.34809 R16 2.05427 0.00000 0.00000 0.00004 0.00004 2.05431 R17 2.61429 -0.00001 0.00000 -0.00020 -0.00020 2.61410 R18 2.04358 0.00000 0.00000 -0.00008 -0.00008 2.04350 R19 2.63214 0.00002 0.00000 0.00010 0.00010 2.63224 R20 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04354 R21 2.63209 0.00001 0.00000 -0.00045 -0.00045 2.63164 R22 2.08728 0.00000 0.00000 -0.00012 -0.00012 2.08716 R23 2.06651 0.00000 0.00000 0.00016 0.00016 2.06668 R24 2.68457 -0.00005 0.00000 -0.00116 -0.00116 2.68342 R25 2.68415 0.00006 0.00000 0.00157 0.00157 2.68571 A1 2.06897 0.00000 0.00000 0.00011 0.00011 2.06908 A2 2.09668 0.00000 0.00000 -0.00022 -0.00022 2.09645 A3 2.09025 0.00000 0.00000 -0.00005 -0.00005 2.09020 A4 2.10612 0.00000 0.00000 0.00065 0.00064 2.10677 A5 2.07698 0.00000 0.00000 -0.00020 -0.00020 2.07678 A6 1.69833 0.00000 0.00000 -0.00010 -0.00010 1.69823 A7 2.02370 0.00000 0.00000 -0.00026 -0.00026 2.02344 A8 1.64376 0.00000 0.00000 -0.00096 -0.00096 1.64280 A9 1.73636 0.00000 0.00000 0.00063 0.00063 1.73699 A10 1.96918 0.00000 0.00000 -0.00011 -0.00012 1.96906 A11 1.88598 0.00000 0.00000 0.00046 0.00046 1.88645 A12 1.92273 0.00000 0.00000 -0.00025 -0.00025 1.92248 A13 1.90560 0.00000 0.00000 0.00003 0.00004 1.90564 A14 1.93668 0.00000 0.00000 0.00006 0.00006 1.93674 A15 1.83824 0.00000 0.00000 -0.00018 -0.00018 1.83806 A16 1.96916 0.00000 0.00000 0.00014 0.00013 1.96929 A17 1.90562 0.00000 0.00000 -0.00013 -0.00013 1.90549 A18 1.93666 0.00000 0.00000 -0.00004 -0.00004 1.93662 A19 1.88596 0.00000 0.00000 -0.00049 -0.00049 1.88547 A20 1.92275 0.00000 0.00000 0.00033 0.00033 1.92309 A21 1.83827 0.00000 0.00000 0.00018 0.00017 1.83845 A22 2.10600 0.00000 0.00000 -0.00081 -0.00081 2.10520 A23 2.02367 0.00000 0.00000 0.00029 0.00029 2.02397 A24 1.64416 0.00000 0.00000 0.00062 0.00062 1.64478 A25 2.07692 0.00000 0.00000 0.00026 0.00026 2.07719 A26 1.69866 0.00000 0.00000 0.00059 0.00059 1.69925 A27 1.73611 0.00000 0.00000 -0.00065 -0.00065 1.73547 A28 2.06889 0.00000 0.00000 -0.00011 -0.00011 2.06878 A29 2.09024 0.00000 0.00000 0.00008 0.00008 2.09032 A30 2.09670 0.00000 0.00000 0.00020 0.00020 2.09690 A31 1.86859 0.00000 0.00000 -0.00002 -0.00003 1.86857 A32 1.54621 0.00000 0.00000 0.00018 0.00018 1.54639 A33 1.78472 0.00000 0.00000 -0.00005 -0.00005 1.78467 A34 2.22073 0.00000 0.00000 0.00043 0.00043 2.22116 A35 1.90152 -0.00001 0.00000 0.00015 0.00014 1.90166 A36 2.03269 0.00000 0.00000 -0.00067 -0.00067 2.03202 A37 1.86816 0.00000 0.00000 0.00005 0.00004 1.86820 A38 1.54580 0.00000 0.00000 -0.00052 -0.00052 1.54528 A39 1.78496 -0.00001 0.00000 0.00143 0.00143 1.78639 A40 2.22107 0.00000 0.00000 -0.00049 -0.00049 2.22058 A41 1.90152 0.00000 0.00000 0.00038 0.00038 1.90190 A42 2.03270 0.00000 0.00000 -0.00035 -0.00034 2.03235 A43 1.93008 0.00000 0.00000 -0.00034 -0.00034 1.92974 A44 1.91803 -0.00001 0.00000 -0.00024 -0.00024 1.91779 A45 1.91792 0.00001 0.00000 0.00012 0.00012 1.91804 A46 1.91205 0.00001 0.00000 0.00086 0.00087 1.91292 A47 1.91231 0.00000 0.00000 -0.00081 -0.00080 1.91151 A48 1.87256 -0.00001 0.00000 0.00043 0.00042 1.87298 A49 1.84696 0.00002 0.00000 0.00156 0.00154 1.84850 A50 1.84710 -0.00001 0.00000 0.00068 0.00067 1.84777 D1 0.58076 0.00000 0.00000 -0.00007 -0.00007 0.58069 D2 -2.98717 0.00000 0.00000 0.00035 0.00035 -2.98682 D3 -1.15225 0.00000 0.00000 0.00098 0.00098 -1.15127 D4 -2.81020 0.00000 0.00000 -0.00080 -0.00080 -2.81101 D5 -0.09495 0.00000 0.00000 -0.00038 -0.00038 -0.09533 D6 1.73997 0.00000 0.00000 0.00024 0.00025 1.74022 D7 0.00016 0.00000 0.00000 -0.00232 -0.00232 -0.00216 D8 2.89305 0.00000 0.00000 -0.00152 -0.00152 2.89152 D9 -2.89300 0.00000 0.00000 -0.00157 -0.00157 -2.89457 D10 -0.00012 0.00000 0.00000 -0.00077 -0.00077 -0.00088 D11 -0.55016 0.00000 0.00000 0.00531 0.00531 -0.54485 D12 1.55839 0.00000 0.00000 0.00560 0.00560 1.56399 D13 -2.72513 0.00000 0.00000 0.00551 0.00551 -2.71962 D14 3.00539 0.00000 0.00000 0.00490 0.00490 3.01028 D15 -1.16924 0.00000 0.00000 0.00519 0.00518 -1.16406 D16 0.83042 0.00000 0.00000 0.00509 0.00509 0.83552 D17 1.21345 0.00000 0.00000 0.00472 0.00472 1.21817 D18 -2.96118 0.00000 0.00000 0.00501 0.00501 -2.95617 D19 -0.96151 0.00000 0.00000 0.00492 0.00492 -0.95659 D20 0.99646 0.00000 0.00000 0.00363 0.00363 1.00009 D21 -3.03986 0.00000 0.00000 0.00292 0.00292 -3.03693 D22 -1.00143 0.00000 0.00000 0.00256 0.00257 -0.99886 D23 -1.12710 0.00000 0.00000 0.00317 0.00318 -1.12393 D24 1.11976 0.00000 0.00000 0.00247 0.00247 1.12223 D25 -3.12499 0.00000 0.00000 0.00211 0.00211 -3.12288 D26 3.11062 0.00000 0.00000 0.00355 0.00355 3.11417 D27 -0.92570 0.00000 0.00000 0.00285 0.00285 -0.92286 D28 1.11273 0.00000 0.00000 0.00249 0.00249 1.11522 D29 -0.00037 0.00000 0.00000 -0.00740 -0.00740 -0.00777 D30 2.09692 0.00000 0.00000 -0.00802 -0.00802 2.08890 D31 -2.16769 0.00000 0.00000 -0.00791 -0.00791 -2.17560 D32 -2.09769 0.00000 0.00000 -0.00793 -0.00793 -2.10563 D33 -0.00041 0.00000 0.00000 -0.00856 -0.00856 -0.00896 D34 2.01817 0.00000 0.00000 -0.00844 -0.00844 2.00973 D35 2.16695 0.00000 0.00000 -0.00777 -0.00777 2.15918 D36 -2.01894 0.00000 0.00000 -0.00839 -0.00839 -2.02733 D37 -0.00037 0.00000 0.00000 -0.00828 -0.00828 -0.00865 D38 0.55084 0.00000 0.00000 0.00552 0.00552 0.55636 D39 -3.00525 0.00000 0.00000 0.00495 0.00496 -3.00030 D40 -1.21339 0.00000 0.00000 0.00460 0.00460 -1.20879 D41 -1.55770 0.00000 0.00000 0.00594 0.00594 -1.55177 D42 1.16939 0.00000 0.00000 0.00537 0.00537 1.17476 D43 2.96126 0.00000 0.00000 0.00501 0.00501 2.96627 D44 2.72578 0.00000 0.00000 0.00583 0.00582 2.73160 D45 -0.83031 0.00000 0.00000 0.00526 0.00526 -0.82506 D46 0.96155 0.00000 0.00000 0.00490 0.00490 0.96645 D47 -0.58121 0.00000 0.00000 -0.00029 -0.00029 -0.58150 D48 2.81004 0.00000 0.00000 -0.00108 -0.00108 2.80896 D49 2.98727 0.00000 0.00000 0.00030 0.00030 2.98757 D50 0.09534 0.00000 0.00000 -0.00049 -0.00049 0.09485 D51 1.15246 0.00000 0.00000 0.00063 0.00062 1.15308 D52 -1.73948 0.00000 0.00000 -0.00016 -0.00016 -1.73964 D53 1.12701 0.00000 0.00000 0.00327 0.00326 1.13027 D54 -1.11974 0.00000 0.00000 0.00275 0.00274 -1.11699 D55 3.12496 -0.00001 0.00000 0.00340 0.00339 3.12835 D56 -0.99657 0.00000 0.00000 0.00387 0.00387 -0.99270 D57 3.03987 0.00000 0.00000 0.00335 0.00335 3.04322 D58 1.00138 -0.00001 0.00000 0.00400 0.00400 1.00538 D59 -3.11069 0.00000 0.00000 0.00360 0.00360 -3.10710 D60 0.92575 0.00000 0.00000 0.00307 0.00307 0.92882 D61 -1.11275 0.00000 0.00000 0.00373 0.00373 -1.10902 D62 0.00003 0.00000 0.00000 -0.00431 -0.00431 -0.00428 D63 -1.77237 -0.00001 0.00000 -0.00342 -0.00342 -1.77579 D64 1.91800 -0.00001 0.00000 -0.00248 -0.00248 1.91552 D65 1.77319 0.00000 0.00000 -0.00389 -0.00389 1.76931 D66 0.00079 0.00000 0.00000 -0.00299 -0.00299 -0.00221 D67 -2.59203 -0.00001 0.00000 -0.00205 -0.00205 -2.59408 D68 -1.91786 0.00000 0.00000 -0.00431 -0.00431 -1.92217 D69 2.59292 -0.00001 0.00000 -0.00342 -0.00342 2.58950 D70 0.00011 -0.00001 0.00000 -0.00248 -0.00247 -0.00237 D71 -2.16168 0.00001 0.00000 0.00719 0.00720 -2.15448 D72 -0.18802 0.00000 0.00000 0.00720 0.00721 -0.18082 D73 2.47058 0.00000 0.00000 0.00719 0.00719 2.47777 D74 2.16118 0.00000 0.00000 -0.00267 -0.00267 2.15850 D75 0.18790 0.00000 0.00000 -0.00353 -0.00353 0.18436 D76 -2.47143 0.00000 0.00000 -0.00262 -0.00262 -2.47405 D77 -1.78191 -0.00001 0.00000 -0.00971 -0.00971 -1.79162 D78 2.37738 -0.00001 0.00000 -0.00969 -0.00969 2.36768 D79 0.30276 -0.00001 0.00000 -0.00945 -0.00945 0.29331 D80 1.78203 -0.00001 0.00000 0.00808 0.00808 1.79010 D81 -2.37716 0.00000 0.00000 0.00721 0.00722 -2.36995 D82 -0.30271 0.00001 0.00000 0.00805 0.00805 -0.29466 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.017116 0.001800 NO RMS Displacement 0.003995 0.001200 NO Predicted change in Energy=-2.296161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369735 1.155833 0.076424 2 6 0 2.693096 0.495743 -1.094851 3 6 0 3.698609 1.084755 -2.062382 4 6 0 3.700842 2.642396 -2.057474 5 6 0 2.689595 3.228548 -1.094151 6 6 0 2.366598 2.567269 0.076508 7 1 0 1.904157 0.615166 0.896583 8 1 0 2.557571 -0.583461 -1.147152 9 1 0 4.696450 0.721372 -1.780535 10 1 0 4.697213 3.000959 -1.764396 11 1 0 2.550297 4.307215 -1.147116 12 1 0 1.897925 3.105888 0.896268 13 1 0 3.535251 3.038695 -3.068290 14 1 0 3.523144 0.695166 -3.074226 15 6 0 0.868384 2.552062 -2.326927 16 6 0 0.867174 1.168747 -2.323545 17 6 0 -0.993730 1.864760 -1.277494 18 1 0 1.198570 3.204572 -3.123526 19 1 0 1.194611 0.512253 -3.118036 20 1 0 -1.886549 1.862819 -1.927682 21 1 0 -1.285951 1.867659 -0.223624 22 8 0 -0.197338 3.007395 -1.554177 23 8 0 -0.197173 0.718853 -1.546300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382811 0.000000 3 C 2.519017 1.514631 0.000000 4 C 2.921513 2.559358 1.557651 0.000000 5 C 2.401813 2.732808 2.559576 1.514656 0.000000 6 C 1.411440 2.402063 2.923517 2.517882 1.382772 7 H 1.087080 2.145343 3.492283 4.008015 3.377825 8 H 2.134845 1.088937 2.218684 3.541456 3.814663 9 H 3.008431 2.129436 1.098713 2.181344 3.283979 10 H 3.494319 3.277329 2.181248 1.098735 2.128745 11 H 3.385390 3.814504 3.541268 2.219037 1.088913 12 H 2.167363 3.377826 4.010118 3.491406 2.145589 13 H 3.846144 3.327205 2.203729 1.098282 2.156015 14 H 3.386616 2.155615 1.098361 2.203875 3.321675 15 C 3.159052 3.012646 3.198929 2.846679 2.300908 16 C 2.831555 2.301437 2.844694 3.205013 3.012542 17 C 3.694397 3.937036 4.821048 4.822042 3.931974 18 H 3.976008 3.699579 3.445264 2.777385 2.518351 19 H 3.464056 2.517739 2.777079 3.455936 3.702613 20 H 4.757333 4.851356 5.640701 5.643006 4.847791 21 H 3.736410 4.298140 5.370270 5.369481 4.291247 22 O 3.560479 3.856681 4.374154 3.947447 2.931709 23 O 3.068094 2.933810 3.946814 4.376738 3.851810 6 7 8 9 10 6 C 0.000000 7 H 2.167275 0.000000 8 H 3.385397 2.457744 0.000000 9 H 3.504876 3.869772 2.584293 0.000000 10 H 3.001463 4.535855 4.219849 2.279644 0.000000 11 H 2.135044 4.269125 4.890682 4.226755 2.587776 12 H 1.087092 2.490730 4.268722 4.547848 3.863438 13 H 3.387882 4.924853 4.215050 2.894250 1.746917 14 H 3.843110 4.288921 2.506160 1.746703 2.900133 15 C 2.832203 3.900693 3.751897 4.278324 3.895880 16 C 3.156642 3.427974 2.703992 3.893373 4.282388 17 C 3.690345 3.832212 4.315381 5.825679 5.823647 18 H 3.465640 4.833648 4.483541 4.495005 3.758882 19 H 3.975142 4.078138 2.634888 3.754399 4.504910 20 H 4.754186 4.889025 5.132613 6.682845 6.683408 21 H 3.731038 3.605606 4.651188 6.287055 6.281449 22 O 3.070279 4.018118 4.544166 5.406135 4.899068 23 O 3.552896 3.223975 3.073102 4.899226 5.404682 11 12 13 14 15 11 H 0.000000 12 H 2.458494 0.000000 13 H 2.504033 4.289879 0.000000 14 H 4.207978 4.921152 2.343568 0.000000 15 C 2.702100 3.428653 2.810446 3.324796 0.000000 16 C 3.750583 3.896429 3.342153 2.800353 1.383320 17 C 4.306126 3.824567 5.009665 4.999835 2.245254 18 H 2.636130 4.081370 2.343211 3.420993 1.081371 19 H 4.485994 4.830758 3.444412 2.336117 2.212035 20 H 5.125423 4.882843 5.663884 5.651792 2.867770 21 H 4.639081 3.595057 5.719041 5.712098 3.087628 22 O 3.066714 3.225602 4.028119 4.636695 1.392923 23 O 4.536990 4.006683 4.650710 4.021925 2.259523 16 17 18 19 20 16 C 0.000000 17 C 2.245356 0.000000 18 H 2.212325 3.163719 0.000000 19 H 1.081395 3.163180 2.692327 0.000000 20 H 2.867305 1.104478 3.570477 3.568546 0.000000 21 H 3.087733 1.093638 4.045938 4.045730 1.806808 22 O 2.259589 1.420003 2.109573 3.257132 2.074365 23 O 1.392605 1.421218 3.257997 2.109526 2.075596 21 22 23 21 H 0.000000 22 O 2.062631 0.000000 23 O 2.062684 2.288555 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815231 -0.709604 1.465204 2 6 0 1.105016 -1.366839 0.283581 3 6 0 2.081971 -0.775088 -0.711153 4 6 0 2.083636 0.782539 -0.702719 5 6 0 1.100295 1.365955 0.290683 6 6 0 0.811456 0.701827 1.468633 7 1 0 0.373719 -1.252392 2.297185 8 1 0 0.968530 -2.445991 0.232717 9 1 0 3.087682 -1.138596 -0.459006 10 1 0 3.087874 1.140948 -0.437640 11 1 0 0.959039 2.444668 0.244241 12 1 0 0.366349 1.238321 2.302793 13 1 0 1.888815 1.181068 -1.707429 14 1 0 1.877607 -1.162447 -1.718419 15 6 0 -0.755367 0.691349 -0.890674 16 6 0 -0.755850 -0.691972 -0.890449 17 6 0 -2.586164 0.000673 0.210376 18 1 0 -0.448562 1.345855 -1.694948 19 1 0 -0.451138 -1.346471 -1.695555 20 1 0 -3.497341 -0.000242 -0.413825 21 1 0 -2.847904 0.001005 1.272231 22 8 0 -1.798592 1.144354 -0.086497 23 8 0 -1.797160 -1.144199 -0.083906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528791 0.9990433 0.9274924 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 649.1253037230 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001034 0.000021 -0.000204 Ang= -0.12 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) = -500.490585158 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 -0.000014786 -0.000006018 -0.000014878 2 6 0.000022919 0.000004811 0.000033919 3 6 -0.000006754 0.000000234 -0.000002377 4 6 0.000006530 0.000014601 0.000009141 5 6 -0.000016411 -0.000018689 -0.000021505 6 6 0.000010525 0.000003771 0.000003180 7 1 0.000001080 -0.000003666 0.000002072 8 1 -0.000013503 0.000001152 -0.000011350 9 1 -0.000001792 0.000003018 0.000008317 10 1 0.000000920 0.000009136 -0.000015406 11 1 0.000014121 0.000001668 0.000012500 12 1 0.000000293 -0.000004112 -0.000001513 13 1 -0.000012085 -0.000004204 -0.000002376 14 1 0.000008758 -0.000006478 -0.000000535 15 6 -0.000094818 0.000004266 0.000054115 16 6 0.000015534 -0.000047647 -0.000065239 17 6 -0.000003317 -0.000397523 -0.000045970 18 1 -0.000040210 -0.000020170 -0.000026578 19 1 0.000033673 -0.000013198 0.000015632 20 1 0.000001639 -0.000056594 -0.000001091 21 1 -0.000008619 0.000037536 -0.000001826 22 8 0.000245622 0.000242825 0.000048987 23 8 -0.000149318 0.000255279 0.000022781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397523 RMS 0.000076394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245039 RMS 0.000031481 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00070 0.00216 0.00339 0.00516 Eigenvalues --- 0.01346 0.01450 0.01501 0.01606 0.02313 Eigenvalues --- 0.02428 0.02542 0.02822 0.03207 0.03549 Eigenvalues --- 0.03639 0.04080 0.04362 0.04653 0.05162 Eigenvalues --- 0.05193 0.05472 0.06909 0.07201 0.07488 Eigenvalues --- 0.07505 0.07958 0.08525 0.09142 0.09555 Eigenvalues --- 0.09634 0.10301 0.10662 0.10997 0.11806 Eigenvalues --- 0.11868 0.12663 0.14570 0.18606 0.18960 Eigenvalues --- 0.23185 0.25506 0.25858 0.25894 0.28659 Eigenvalues --- 0.29271 0.29885 0.30411 0.31513 0.31915 Eigenvalues --- 0.31931 0.32782 0.33993 0.35268 0.35271 Eigenvalues --- 0.35974 0.36065 0.37478 0.38791 0.39122 Eigenvalues --- 0.41572 0.41609 0.43843 Eigenvectors required to have negative eigenvalues: R6 R15 D67 D69 D73 1 0.56584 0.56126 -0.17438 0.17193 0.15492 D76 R17 D47 D1 D65 1 -0.15302 -0.12287 0.11662 -0.11657 -0.11299 RFO step: Lambda0=5.613391002D-11 Lambda=-2.83756654D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383120 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 -0.00001 0.00000 -0.00007 -0.00007 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R6 4.34909 0.00000 0.00000 -0.00080 -0.00080 4.34829 R7 2.94353 0.00001 0.00000 0.00002 0.00002 2.94356 R8 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R9 2.07560 0.00000 0.00000 -0.00008 -0.00008 2.07553 R10 2.86229 -0.00001 0.00000 -0.00005 -0.00005 2.86224 R11 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R12 2.07545 0.00000 0.00000 0.00007 0.00007 2.07552 R13 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R14 2.05775 0.00000 0.00000 0.00003 0.00003 2.05777 R15 4.34809 0.00000 0.00000 0.00016 0.00016 4.34824 R16 2.05431 0.00000 0.00000 -0.00003 -0.00003 2.05428 R17 2.61410 0.00001 0.00000 0.00015 0.00014 2.61424 R18 2.04350 0.00000 0.00000 0.00006 0.00006 2.04355 R19 2.63224 -0.00005 0.00000 -0.00008 -0.00008 2.63217 R20 2.04354 0.00001 0.00000 0.00002 0.00002 2.04356 R21 2.63164 -0.00001 0.00000 0.00052 0.00052 2.63216 R22 2.08716 0.00000 0.00000 0.00010 0.00010 2.08726 R23 2.06668 0.00000 0.00000 -0.00013 -0.00013 2.06655 R24 2.68342 0.00024 0.00000 0.00093 0.00093 2.68435 R25 2.68571 -0.00025 0.00000 -0.00128 -0.00128 2.68443 A1 2.06908 0.00000 0.00000 -0.00015 -0.00015 2.06893 A2 2.09645 0.00000 0.00000 0.00022 0.00022 2.09668 A3 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A4 2.10677 0.00000 0.00000 -0.00069 -0.00070 2.10607 A5 2.07678 0.00000 0.00000 0.00016 0.00016 2.07694 A6 1.69823 0.00000 0.00000 0.00023 0.00023 1.69846 A7 2.02344 0.00000 0.00000 0.00023 0.00024 2.02368 A8 1.64280 0.00000 0.00000 0.00116 0.00115 1.64396 A9 1.73699 0.00000 0.00000 -0.00068 -0.00068 1.73631 A10 1.96906 0.00000 0.00000 0.00012 0.00011 1.96917 A11 1.88645 0.00000 0.00000 -0.00048 -0.00048 1.88597 A12 1.92248 0.00000 0.00000 0.00025 0.00026 1.92274 A13 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A14 1.93674 0.00000 0.00000 -0.00007 -0.00007 1.93667 A15 1.83806 0.00000 0.00000 0.00019 0.00019 1.83825 A16 1.96929 0.00000 0.00000 -0.00011 -0.00012 1.96917 A17 1.90549 0.00000 0.00000 0.00013 0.00013 1.90562 A18 1.93662 0.00000 0.00000 0.00004 0.00005 1.93666 A19 1.88547 0.00000 0.00000 0.00051 0.00051 1.88598 A20 1.92309 0.00000 0.00000 -0.00036 -0.00035 1.92273 A21 1.83845 0.00000 0.00000 -0.00020 -0.00020 1.83825 A22 2.10520 0.00000 0.00000 0.00088 0.00088 2.10608 A23 2.02397 0.00000 0.00000 -0.00027 -0.00027 2.02370 A24 1.64478 0.00001 0.00000 -0.00085 -0.00085 1.64393 A25 2.07719 0.00000 0.00000 -0.00024 -0.00024 2.07695 A26 1.69925 0.00000 0.00000 -0.00076 -0.00076 1.69849 A27 1.73547 0.00000 0.00000 0.00075 0.00076 1.73622 A28 2.06878 0.00000 0.00000 0.00016 0.00016 2.06894 A29 2.09032 0.00000 0.00000 -0.00008 -0.00008 2.09024 A30 2.09690 0.00000 0.00000 -0.00023 -0.00023 2.09668 A31 1.86857 -0.00001 0.00000 -0.00017 -0.00018 1.86839 A32 1.54639 0.00002 0.00000 -0.00036 -0.00036 1.54603 A33 1.78467 -0.00003 0.00000 0.00009 0.00010 1.78477 A34 2.22116 -0.00002 0.00000 -0.00024 -0.00024 2.22092 A35 1.90166 0.00003 0.00000 -0.00012 -0.00013 1.90154 A36 2.03202 -0.00001 0.00000 0.00065 0.00065 2.03267 A37 1.86820 0.00000 0.00000 0.00019 0.00018 1.86838 A38 1.54528 -0.00001 0.00000 0.00081 0.00081 1.54609 A39 1.78639 0.00001 0.00000 -0.00161 -0.00160 1.78479 A40 2.22058 0.00002 0.00000 0.00030 0.00030 2.22089 A41 1.90190 -0.00002 0.00000 -0.00036 -0.00037 1.90154 A42 2.03235 0.00001 0.00000 0.00031 0.00031 2.03266 A43 1.92974 0.00000 0.00000 0.00032 0.00032 1.93006 A44 1.91779 0.00005 0.00000 0.00016 0.00016 1.91795 A45 1.91804 -0.00004 0.00000 -0.00009 -0.00008 1.91796 A46 1.91292 -0.00004 0.00000 -0.00068 -0.00068 1.91224 A47 1.91151 0.00002 0.00000 0.00068 0.00068 1.91219 A48 1.87298 0.00001 0.00000 -0.00041 -0.00042 1.87256 A49 1.84850 -0.00008 0.00000 -0.00128 -0.00130 1.84721 A50 1.84777 0.00006 0.00000 -0.00058 -0.00059 1.84718 D1 0.58069 -0.00001 0.00000 0.00030 0.00030 0.58099 D2 -2.98682 0.00000 0.00000 -0.00044 -0.00044 -2.98726 D3 -1.15127 0.00000 0.00000 -0.00106 -0.00106 -1.15232 D4 -2.81101 0.00000 0.00000 0.00081 0.00081 -2.81020 D5 -0.09533 0.00001 0.00000 0.00007 0.00007 -0.09526 D6 1.74022 0.00000 0.00000 -0.00055 -0.00055 1.73968 D7 -0.00216 0.00001 0.00000 0.00210 0.00210 -0.00005 D8 2.89152 0.00000 0.00000 0.00140 0.00140 2.89293 D9 -2.89457 0.00000 0.00000 0.00157 0.00157 -2.89300 D10 -0.00088 0.00000 0.00000 0.00087 0.00087 -0.00001 D11 -0.54485 0.00000 0.00000 -0.00561 -0.00561 -0.55046 D12 1.56399 0.00000 0.00000 -0.00589 -0.00589 1.55810 D13 -2.71962 0.00000 0.00000 -0.00580 -0.00580 -2.72542 D14 3.01028 -0.00001 0.00000 -0.00488 -0.00489 3.00540 D15 -1.16406 -0.00001 0.00000 -0.00517 -0.00517 -1.16923 D16 0.83552 -0.00001 0.00000 -0.00507 -0.00507 0.83045 D17 1.21817 0.00000 0.00000 -0.00475 -0.00476 1.21342 D18 -2.95617 0.00000 0.00000 -0.00504 -0.00504 -2.96121 D19 -0.95659 0.00000 0.00000 -0.00494 -0.00494 -0.96154 D20 1.00009 -0.00001 0.00000 -0.00349 -0.00349 0.99660 D21 -3.03693 0.00001 0.00000 -0.00283 -0.00283 -3.03976 D22 -0.99886 0.00002 0.00000 -0.00246 -0.00245 -1.00132 D23 -1.12393 -0.00001 0.00000 -0.00305 -0.00304 -1.12697 D24 1.12223 0.00000 0.00000 -0.00238 -0.00238 1.11985 D25 -3.12288 0.00001 0.00000 -0.00201 -0.00201 -3.12489 D26 3.11417 -0.00001 0.00000 -0.00343 -0.00343 3.11074 D27 -0.92286 0.00000 0.00000 -0.00277 -0.00277 -0.92563 D28 1.11522 0.00001 0.00000 -0.00240 -0.00240 1.11282 D29 -0.00777 0.00000 0.00000 0.00774 0.00774 -0.00003 D30 2.08890 0.00000 0.00000 0.00840 0.00840 2.09730 D31 -2.17560 0.00000 0.00000 0.00826 0.00826 -2.16734 D32 -2.10563 0.00000 0.00000 0.00829 0.00829 -2.09734 D33 -0.00896 0.00000 0.00000 0.00895 0.00895 -0.00001 D34 2.00973 0.00001 0.00000 0.00881 0.00881 2.01854 D35 2.15918 0.00000 0.00000 0.00811 0.00811 2.16729 D36 -2.02733 0.00000 0.00000 0.00877 0.00877 -2.01856 D37 -0.00865 0.00000 0.00000 0.00863 0.00863 -0.00001 D38 0.55636 0.00000 0.00000 -0.00588 -0.00588 0.55048 D39 -3.00030 -0.00001 0.00000 -0.00499 -0.00499 -3.00529 D40 -1.20879 0.00000 0.00000 -0.00463 -0.00462 -1.21341 D41 -1.55177 0.00000 0.00000 -0.00632 -0.00632 -1.55809 D42 1.17476 -0.00001 0.00000 -0.00543 -0.00543 1.16933 D43 2.96627 -0.00001 0.00000 -0.00507 -0.00507 2.96120 D44 2.73160 0.00000 0.00000 -0.00617 -0.00618 2.72542 D45 -0.82506 -0.00001 0.00000 -0.00529 -0.00529 -0.83034 D46 0.96645 0.00000 0.00000 -0.00492 -0.00492 0.96153 D47 -0.58150 0.00000 0.00000 0.00057 0.00058 -0.58092 D48 2.80896 0.00000 0.00000 0.00126 0.00126 2.81022 D49 2.98757 0.00000 0.00000 -0.00034 -0.00034 2.98723 D50 0.09485 0.00001 0.00000 0.00034 0.00034 0.09519 D51 1.15308 0.00000 0.00000 -0.00070 -0.00070 1.15238 D52 -1.73964 0.00001 0.00000 -0.00002 -0.00002 -1.73966 D53 1.13027 -0.00001 0.00000 -0.00313 -0.00313 1.12714 D54 -1.11699 0.00001 0.00000 -0.00270 -0.00270 -1.11970 D55 3.12835 0.00001 0.00000 -0.00329 -0.00329 3.12505 D56 -0.99270 -0.00001 0.00000 -0.00373 -0.00373 -0.99643 D57 3.04322 0.00000 0.00000 -0.00331 -0.00331 3.03991 D58 1.00538 0.00001 0.00000 -0.00390 -0.00390 1.00148 D59 -3.10710 -0.00001 0.00000 -0.00347 -0.00347 -3.11057 D60 0.92882 0.00001 0.00000 -0.00304 -0.00304 0.92578 D61 -1.10902 0.00001 0.00000 -0.00363 -0.00363 -1.11266 D62 -0.00428 0.00001 0.00000 0.00418 0.00418 -0.00010 D63 -1.77579 0.00001 0.00000 0.00280 0.00280 -1.77300 D64 1.91552 0.00001 0.00000 0.00226 0.00226 1.91778 D65 1.76931 0.00002 0.00000 0.00344 0.00344 1.77275 D66 -0.00221 0.00002 0.00000 0.00205 0.00206 -0.00015 D67 -2.59408 0.00002 0.00000 0.00152 0.00152 -2.59256 D68 -1.92217 0.00003 0.00000 0.00421 0.00421 -1.91796 D69 2.58950 0.00003 0.00000 0.00283 0.00283 2.59233 D70 -0.00237 0.00003 0.00000 0.00229 0.00229 -0.00008 D71 -2.15448 -0.00001 0.00000 -0.00630 -0.00630 -2.16078 D72 -0.18082 -0.00001 0.00000 -0.00650 -0.00650 -0.18732 D73 2.47777 -0.00001 0.00000 -0.00610 -0.00610 2.47167 D74 2.15850 0.00001 0.00000 0.00239 0.00239 2.16089 D75 0.18436 0.00001 0.00000 0.00307 0.00307 0.18743 D76 -2.47405 0.00000 0.00000 0.00257 0.00257 -2.47148 D77 -1.79162 0.00004 0.00000 0.00870 0.00870 -1.78292 D78 2.36768 0.00004 0.00000 0.00864 0.00864 2.37633 D79 0.29331 0.00002 0.00000 0.00844 0.00844 0.30175 D80 1.79010 0.00002 0.00000 -0.00723 -0.00723 1.78287 D81 -2.36995 0.00001 0.00000 -0.00645 -0.00645 -2.37640 D82 -0.29466 -0.00002 0.00000 -0.00713 -0.00713 -0.30180 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.017074 0.001800 NO RMS Displacement 0.003831 0.001200 NO Predicted change in Energy=-1.418590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369359 1.156263 0.076540 2 6 0 2.691963 0.495882 -1.094735 3 6 0 3.699689 1.083705 -2.060682 4 6 0 3.699661 2.641368 -2.060287 5 6 0 2.691887 3.228665 -1.094070 6 6 0 2.369287 2.567696 0.076870 7 1 0 1.902597 0.616426 0.896567 8 1 0 2.554617 -0.583060 -1.147485 9 1 0 4.696998 0.722605 -1.774020 10 1 0 4.696954 3.002361 -1.773431 11 1 0 2.554412 4.307613 -1.146340 12 1 0 1.902460 3.107107 0.897142 13 1 0 3.528395 3.034557 -3.071415 14 1 0 3.528423 0.691019 -3.072005 15 6 0 0.867495 2.554237 -2.323422 16 6 0 0.867462 1.170841 -2.323677 17 6 0 -0.994666 1.862407 -1.278632 18 1 0 1.195467 3.208936 -3.119183 19 1 0 1.195290 0.516451 -3.119754 20 1 0 -1.883402 1.862514 -1.934483 21 1 0 -1.293185 1.862226 -0.226595 22 8 0 -0.196345 3.006449 -1.546331 23 8 0 -0.196338 0.718395 -1.546673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.518484 1.514630 0.000000 4 C 2.922546 2.559465 1.557663 0.000000 5 C 2.401916 2.732783 2.559464 1.514630 0.000000 6 C 1.411434 2.401914 2.922556 2.518485 1.382769 7 H 1.087076 2.145440 3.491878 4.009092 3.377781 8 H 2.134901 1.088927 2.218834 3.541366 3.814569 9 H 3.005085 2.129084 1.098724 2.181349 3.280722 10 H 3.499739 3.280710 2.181351 1.098724 2.129093 11 H 3.385364 3.814561 3.541365 2.218844 1.088927 12 H 2.167297 3.377778 4.009104 3.491881 2.145436 13 H 3.844603 3.324418 2.203802 1.098320 2.155764 14 H 3.387214 2.155770 1.098321 2.203805 3.324405 15 C 3.157490 3.012504 3.202003 2.845698 2.300992 16 C 2.831421 2.301016 2.845746 3.202058 3.012491 17 C 3.694833 3.936044 4.822339 4.822289 3.935911 18 H 3.975441 3.701155 3.450820 2.777477 2.518084 19 H 3.464692 2.518165 2.777665 3.451031 3.701257 20 H 4.756992 4.848383 5.638561 5.638531 4.848291 21 H 3.742259 4.301391 5.375757 5.375686 4.301217 22 O 3.555240 3.853467 4.374995 3.946682 2.931860 23 O 3.067465 2.931900 3.946731 4.374978 3.853329 6 7 8 9 10 6 C 0.000000 7 H 2.167293 0.000000 8 H 3.385360 2.458057 0.000000 9 H 3.499771 3.866780 2.585944 0.000000 10 H 3.005093 4.542027 4.223347 2.279756 0.000000 11 H 2.134906 4.268863 4.890673 4.223380 2.586003 12 H 1.087077 2.490681 4.268857 4.542070 3.866799 13 H 3.387210 4.922952 4.211520 2.897238 1.746804 14 H 3.844598 4.289340 2.505066 1.746806 2.897250 15 C 2.831424 3.898061 3.751245 4.280399 3.894619 16 C 3.157422 3.427660 2.702977 3.894662 4.280449 17 C 3.694726 3.831200 4.312182 5.825770 5.825707 18 H 3.464650 4.831914 4.484876 4.500225 3.756878 19 H 3.975460 4.079352 2.635629 3.757055 4.500442 20 H 4.756909 4.888902 5.127982 6.680330 6.680290 21 H 3.742123 3.609229 4.651133 6.290911 6.290817 22 O 3.067532 4.010675 4.539983 5.404868 4.898567 23 O 3.555030 3.222630 3.069346 4.898616 5.404833 11 12 13 14 15 11 H 0.000000 12 H 2.458064 0.000000 13 H 2.505041 4.289333 0.000000 14 H 4.211489 4.922943 2.343538 0.000000 15 C 2.702875 3.427659 2.805457 3.333541 0.000000 16 C 3.751168 3.897951 3.333634 2.805520 1.383397 17 C 4.311901 3.831006 5.004607 5.004665 2.244518 18 H 2.635514 4.079348 2.339924 3.432902 1.081403 19 H 4.484918 4.831878 3.433158 2.340142 2.212277 20 H 5.127755 4.888748 5.652774 5.652805 2.863073 21 H 4.650790 3.608970 5.719702 5.719789 3.089353 22 O 3.069150 3.222681 4.024967 4.643576 1.392882 23 O 4.539755 4.010377 4.643606 4.025076 2.259512 16 17 18 19 20 16 C 0.000000 17 C 2.244527 0.000000 18 H 2.212295 3.161875 0.000000 19 H 1.081405 3.161841 2.692485 0.000000 20 H 2.863064 1.104532 3.563117 3.563018 0.000000 21 H 3.089362 1.093569 4.046490 4.046479 1.806996 22 O 2.259515 1.420497 2.109977 3.257668 2.074949 23 O 1.392879 1.420541 3.257714 2.109975 2.074991 21 22 23 21 H 0.000000 22 O 2.062525 0.000000 23 O 2.062529 2.288054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813634 -0.705891 1.466665 2 6 0 1.102894 -1.366412 0.286792 3 6 0 2.082789 -0.778684 -0.707435 4 6 0 2.082723 0.778979 -0.707236 5 6 0 1.102752 1.366371 0.287114 6 6 0 0.813528 0.705543 1.466819 7 1 0 0.370345 -1.245637 2.299675 8 1 0 0.964141 -2.445364 0.238096 9 1 0 3.087841 -1.139720 -0.449140 10 1 0 3.087742 1.140036 -0.448839 11 1 0 0.963816 2.445309 0.238629 12 1 0 0.370147 1.245044 2.299939 13 1 0 1.882824 1.172034 -1.713146 14 1 0 1.882908 -1.171503 -1.713441 15 6 0 -0.755766 0.691737 -0.889892 16 6 0 -0.755764 -0.691660 -0.889971 17 6 0 -2.587511 -0.000012 0.207403 18 1 0 -0.450526 1.346343 -1.694721 19 1 0 -0.450635 -1.346142 -1.694947 20 1 0 -3.494498 -0.000013 -0.422966 21 1 0 -2.856058 -0.000068 1.267486 22 8 0 -1.797142 1.144018 -0.082985 23 8 0 -1.797073 -1.144036 -0.083038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534587 0.9990842 0.9274538 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 649.1503570156 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000997 0.000009 0.000226 Ang= 0.12 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) = -500.490586532 A.U. after 9 cycles NFock= 9 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 -0.000001414 0.000001455 -0.000000761 2 6 0.000002567 -0.000000474 0.000000957 3 6 -0.000000458 0.000001305 -0.000000771 4 6 0.000001197 -0.000000451 -0.000000316 5 6 -0.000001498 -0.000000019 -0.000004093 6 6 0.000002344 -0.000001058 0.000002155 7 1 0.000001632 -0.000000188 0.000000437 8 1 -0.000000985 0.000000118 -0.000001980 9 1 0.000000032 0.000000121 -0.000002024 10 1 -0.000000322 -0.000000110 -0.000001445 11 1 0.000001718 0.000000156 -0.000000068 12 1 0.000002217 -0.000000270 0.000000600 13 1 -0.000000556 -0.000000024 -0.000001227 14 1 -0.000001334 -0.000000053 -0.000000953 15 6 -0.000010173 0.000005009 0.000012269 16 6 -0.000006192 -0.000006986 0.000007807 17 6 0.000010864 -0.000015808 -0.000005346 18 1 -0.000005416 -0.000000715 -0.000001480 19 1 0.000000337 -0.000000733 0.000001890 20 1 0.000000701 -0.000001615 0.000003574 21 1 0.000002918 0.000001238 0.000000536 22 8 0.000008143 0.000013329 -0.000004146 23 8 -0.000006322 0.000005772 -0.000005612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015808 RMS 0.000004384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012411 RMS 0.000002315 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 0.00052 0.00123 0.00314 0.00511 Eigenvalues --- 0.01346 0.01447 0.01501 0.01607 0.02314 Eigenvalues --- 0.02442 0.02548 0.02810 0.03205 0.03538 Eigenvalues --- 0.03638 0.04080 0.04363 0.04657 0.05154 Eigenvalues --- 0.05195 0.05471 0.06809 0.07202 0.07481 Eigenvalues --- 0.07506 0.07961 0.08524 0.09132 0.09550 Eigenvalues --- 0.09742 0.10335 0.10663 0.11016 0.11806 Eigenvalues --- 0.11868 0.12667 0.14570 0.18608 0.18948 Eigenvalues --- 0.23215 0.25502 0.25857 0.25894 0.28659 Eigenvalues --- 0.29257 0.29885 0.30411 0.31513 0.31907 Eigenvalues --- 0.31919 0.32793 0.34001 0.35268 0.35271 Eigenvalues --- 0.35974 0.36065 0.37530 0.38791 0.39135 Eigenvalues --- 0.41572 0.41610 0.43842 Eigenvectors required to have negative eigenvalues: R6 R15 D67 D69 D76 1 0.56814 0.55893 -0.17341 0.17298 -0.15326 D73 R17 D1 D47 D63 1 0.15313 -0.12282 -0.11740 0.11591 0.11343 RFO step: Lambda0=3.734843684D-11 Lambda=-1.11995091D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024033 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00001 0.00001 2.61307 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34829 0.00000 0.00000 -0.00022 -0.00022 4.34807 R7 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R8 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R9 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 4.34824 0.00000 0.00000 0.00036 0.00036 4.34860 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61424 0.00001 0.00000 0.00001 0.00001 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R19 2.63217 -0.00001 0.00000 -0.00011 -0.00011 2.63206 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R22 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R23 2.06655 0.00000 0.00000 0.00001 0.00001 2.06655 R24 2.68435 0.00001 0.00000 0.00011 0.00011 2.68446 R25 2.68443 -0.00001 0.00000 -0.00009 -0.00009 2.68434 A1 2.06893 0.00000 0.00000 -0.00002 -0.00002 2.06891 A2 2.09668 0.00000 0.00000 0.00002 0.00002 2.09669 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 2.10607 0.00000 0.00000 -0.00004 -0.00004 2.10603 A5 2.07694 0.00000 0.00000 0.00002 0.00002 2.07695 A6 1.69846 0.00000 0.00000 0.00009 0.00009 1.69855 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64396 0.00000 0.00000 0.00006 0.00006 1.64401 A9 1.73631 0.00000 0.00000 -0.00008 -0.00008 1.73623 A10 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A11 1.88597 0.00000 0.00000 -0.00001 -0.00001 1.88595 A12 1.92274 0.00000 0.00000 0.00000 0.00000 1.92275 A13 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A14 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A15 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A16 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A19 1.88598 0.00000 0.00000 0.00002 0.00002 1.88599 A20 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A21 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83823 A22 2.10608 0.00000 0.00000 0.00003 0.00003 2.10611 A23 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A24 1.64393 0.00000 0.00000 -0.00008 -0.00008 1.64386 A25 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A26 1.69849 0.00000 0.00000 -0.00004 -0.00004 1.69844 A27 1.73622 0.00000 0.00000 0.00008 0.00008 1.73630 A28 2.06894 0.00000 0.00000 0.00002 0.00002 2.06895 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09668 0.00000 0.00000 0.00000 0.00000 2.09667 A31 1.86839 0.00000 0.00000 -0.00008 -0.00008 1.86831 A32 1.54603 0.00000 0.00000 -0.00003 -0.00003 1.54599 A33 1.78477 0.00000 0.00000 0.00009 0.00009 1.78486 A34 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A35 1.90154 0.00000 0.00000 0.00007 0.00007 1.90160 A36 2.03267 0.00000 0.00000 -0.00002 -0.00002 2.03264 A37 1.86838 0.00000 0.00000 0.00007 0.00007 1.86845 A38 1.54609 0.00000 0.00000 0.00004 0.00004 1.54613 A39 1.78479 0.00000 0.00000 0.00005 0.00005 1.78483 A40 2.22089 0.00000 0.00000 -0.00004 -0.00004 2.22085 A41 1.90154 0.00000 0.00000 0.00001 0.00001 1.90155 A42 2.03266 0.00000 0.00000 -0.00006 -0.00006 2.03261 A43 1.93006 0.00000 0.00000 -0.00003 -0.00003 1.93003 A44 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A45 1.91796 0.00000 0.00000 0.00001 0.00001 1.91797 A46 1.91224 0.00000 0.00000 -0.00008 -0.00008 1.91216 A47 1.91219 0.00000 0.00000 0.00003 0.00003 1.91221 A48 1.87256 0.00001 0.00000 0.00008 0.00008 1.87264 A49 1.84721 -0.00001 0.00000 0.00002 0.00002 1.84723 A50 1.84718 0.00000 0.00000 0.00010 0.00010 1.84728 D1 0.58099 0.00000 0.00000 0.00005 0.00005 0.58104 D2 -2.98726 0.00000 0.00000 -0.00002 -0.00002 -2.98728 D3 -1.15232 0.00000 0.00000 -0.00006 -0.00006 -1.15239 D4 -2.81020 0.00000 0.00000 0.00007 0.00007 -2.81012 D5 -0.09526 0.00000 0.00000 0.00000 0.00000 -0.09526 D6 1.73968 0.00000 0.00000 -0.00004 -0.00004 1.73964 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D8 2.89293 0.00000 0.00000 0.00008 0.00008 2.89301 D9 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89297 D10 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00004 D11 -0.55046 0.00000 0.00000 -0.00024 -0.00024 -0.55070 D12 1.55810 0.00000 0.00000 -0.00024 -0.00024 1.55785 D13 -2.72542 0.00000 0.00000 -0.00024 -0.00024 -2.72566 D14 3.00540 0.00000 0.00000 -0.00018 -0.00018 3.00522 D15 -1.16923 0.00000 0.00000 -0.00018 -0.00018 -1.16941 D16 0.83045 0.00000 0.00000 -0.00018 -0.00018 0.83027 D17 1.21342 0.00000 0.00000 -0.00011 -0.00011 1.21331 D18 -2.96121 0.00000 0.00000 -0.00011 -0.00011 -2.96132 D19 -0.96154 0.00000 0.00000 -0.00011 -0.00011 -0.96165 D20 0.99660 0.00000 0.00000 -0.00014 -0.00014 0.99646 D21 -3.03976 0.00000 0.00000 -0.00015 -0.00015 -3.03992 D22 -1.00132 0.00000 0.00000 -0.00020 -0.00020 -1.00151 D23 -1.12697 0.00000 0.00000 -0.00013 -0.00013 -1.12710 D24 1.11985 0.00000 0.00000 -0.00014 -0.00014 1.11971 D25 -3.12489 0.00000 0.00000 -0.00019 -0.00019 -3.12507 D26 3.11074 0.00000 0.00000 -0.00012 -0.00012 3.11061 D27 -0.92563 0.00000 0.00000 -0.00014 -0.00014 -0.92576 D28 1.11282 0.00000 0.00000 -0.00018 -0.00018 1.11264 D29 -0.00003 0.00000 0.00000 0.00030 0.00030 0.00027 D30 2.09730 0.00000 0.00000 0.00032 0.00032 2.09762 D31 -2.16734 0.00000 0.00000 0.00031 0.00031 -2.16703 D32 -2.09734 0.00000 0.00000 0.00031 0.00031 -2.09702 D33 -0.00001 0.00000 0.00000 0.00033 0.00033 0.00032 D34 2.01854 0.00000 0.00000 0.00032 0.00032 2.01886 D35 2.16729 0.00000 0.00000 0.00031 0.00031 2.16760 D36 -2.01856 0.00000 0.00000 0.00033 0.00033 -2.01824 D37 -0.00001 0.00000 0.00000 0.00031 0.00031 0.00030 D38 0.55048 0.00000 0.00000 -0.00023 -0.00023 0.55026 D39 -3.00529 0.00000 0.00000 -0.00018 -0.00018 -3.00546 D40 -1.21341 0.00000 0.00000 -0.00013 -0.00013 -1.21354 D41 -1.55809 0.00000 0.00000 -0.00023 -0.00023 -1.55832 D42 1.16933 0.00000 0.00000 -0.00019 -0.00019 1.16914 D43 2.96120 0.00000 0.00000 -0.00014 -0.00014 2.96106 D44 2.72542 0.00000 0.00000 -0.00023 -0.00023 2.72520 D45 -0.83034 0.00000 0.00000 -0.00018 -0.00018 -0.83052 D46 0.96153 0.00000 0.00000 -0.00013 -0.00013 0.96140 D47 -0.58092 0.00000 0.00000 0.00003 0.00003 -0.58089 D48 2.81022 0.00000 0.00000 0.00000 0.00000 2.81022 D49 2.98723 0.00000 0.00000 -0.00001 -0.00001 2.98721 D50 0.09519 0.00000 0.00000 -0.00004 -0.00004 0.09514 D51 1.15238 0.00000 0.00000 -0.00008 -0.00008 1.15230 D52 -1.73966 0.00000 0.00000 -0.00011 -0.00011 -1.73977 D53 1.12714 0.00000 0.00000 -0.00012 -0.00012 1.12702 D54 -1.11970 0.00000 0.00000 -0.00006 -0.00006 -1.11976 D55 3.12505 0.00000 0.00000 -0.00004 -0.00004 3.12502 D56 -0.99643 0.00000 0.00000 -0.00013 -0.00013 -0.99656 D57 3.03991 0.00000 0.00000 -0.00007 -0.00007 3.03985 D58 1.00148 0.00000 0.00000 -0.00004 -0.00004 1.00144 D59 -3.11057 0.00000 0.00000 -0.00014 -0.00014 -3.11070 D60 0.92578 0.00000 0.00000 -0.00008 -0.00008 0.92570 D61 -1.11266 0.00000 0.00000 -0.00005 -0.00005 -1.11271 D62 -0.00010 0.00000 0.00000 0.00017 0.00017 0.00007 D63 -1.77300 0.00000 0.00000 0.00008 0.00008 -1.77292 D64 1.91778 0.00000 0.00000 0.00026 0.00026 1.91804 D65 1.77275 0.00000 0.00000 0.00004 0.00004 1.77279 D66 -0.00015 0.00000 0.00000 -0.00005 -0.00005 -0.00020 D67 -2.59256 0.00000 0.00000 0.00013 0.00013 -2.59243 D68 -1.91796 0.00000 0.00000 0.00006 0.00006 -1.91789 D69 2.59233 0.00000 0.00000 -0.00002 -0.00002 2.59231 D70 -0.00008 0.00000 0.00000 0.00015 0.00015 0.00008 D71 -2.16078 0.00000 0.00000 0.00037 0.00037 -2.16040 D72 -0.18732 0.00000 0.00000 0.00036 0.00036 -0.18696 D73 2.47167 0.00000 0.00000 0.00037 0.00037 2.47204 D74 2.16089 0.00000 0.00000 -0.00048 -0.00048 2.16041 D75 0.18743 0.00000 0.00000 -0.00058 -0.00058 0.18685 D76 -2.47148 0.00000 0.00000 -0.00043 -0.00043 -2.47191 D77 -1.78292 0.00000 0.00000 -0.00078 -0.00078 -1.78369 D78 2.37633 0.00000 0.00000 -0.00068 -0.00068 2.37564 D79 0.30175 0.00000 0.00000 -0.00072 -0.00072 0.30104 D80 1.78287 0.00000 0.00000 0.00086 0.00086 1.78373 D81 -2.37640 0.00000 0.00000 0.00084 0.00084 -2.37556 D82 -0.30180 0.00000 0.00000 0.00080 0.00080 -0.30099 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-5.581273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(5,15) 2.301 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1307 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.669 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9997 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.3148 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9484 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.1917 -DE/DX = 0.0 ! ! A9 A(8,2,16) 99.4832 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8253 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.0578 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.165 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.1841 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.9629 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.3239 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8253 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1842 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.9627 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0585 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.1645 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3238 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6693 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9493 -DE/DX = 0.0 ! ! A24 A(4,5,15) 94.1904 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.0005 -DE/DX = 0.0 ! ! A26 A(6,5,15) 97.3161 -DE/DX = 0.0 ! ! A27 A(11,5,15) 99.4782 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5414 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7622 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1306 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.0509 -DE/DX = 0.0 ! ! A32 A(5,15,18) 88.5809 -DE/DX = 0.0 ! ! A33 A(5,15,22) 102.2596 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.2495 -DE/DX = 0.0 ! ! A35 A(16,15,22) 108.95 -DE/DX = 0.0 ! ! A36 A(18,15,22) 116.4632 -DE/DX = 0.0 ! ! A37 A(2,16,15) 107.0504 -DE/DX = 0.0 ! ! A38 A(2,16,19) 88.5843 -DE/DX = 0.0 ! ! A39 A(2,16,23) 102.2608 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.2474 -DE/DX = 0.0 ! ! A41 A(15,16,23) 108.95 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4631 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.5843 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.8904 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.8908 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.563 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.5604 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.2898 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8371 -DE/DX = 0.0 ! ! A50 A(16,23,17) 105.8356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2883 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1571 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -66.0232 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -161.0124 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.4579 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 99.6761 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0031 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.7525 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.7564 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5392 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 89.2723 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.1548 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.1966 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -66.9918 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 47.581 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.5236 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -169.6648 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.092 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.101 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.1656 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.3712 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -64.5706 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 64.1628 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -179.0428 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 178.2321 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -53.0345 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 63.7599 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0016 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1664 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.1792 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.1686 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0006 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.6538 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.1768 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.6552 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0008 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 31.5403 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -172.1901 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -69.5233 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -89.2719 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 66.9977 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 169.6645 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 156.1553 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -47.5751 -DE/DX = 0.0 ! ! D46 D(13,4,5,15) 55.0917 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.2845 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 161.0139 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 171.1554 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 5.4538 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 66.0264 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -99.6753 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 64.5806 -DE/DX = 0.0 ! ! D54 D(4,5,15,18) -64.1539 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 179.0524 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -57.0913 -DE/DX = 0.0 ! ! D57 D(6,5,15,18) 174.1742 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 57.3806 -DE/DX = 0.0 ! ! D59 D(11,5,15,16) -178.2223 -DE/DX = 0.0 ! ! D60 D(11,5,15,18) 53.0432 -DE/DX = 0.0 ! ! D61 D(11,5,15,22) -63.7505 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) -0.0055 -DE/DX = 0.0 ! ! D63 D(5,15,16,19) -101.5851 -DE/DX = 0.0 ! ! D64 D(5,15,16,23) 109.8809 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 101.5709 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0087 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -148.5427 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -109.8909 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 148.5295 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0044 -DE/DX = 0.0 ! ! D71 D(5,15,22,17) -123.8033 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) -10.7325 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 141.6164 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 123.8099 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) 10.7391 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -141.6053 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -102.1537 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 136.1534 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) 17.2891 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 102.1509 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -136.1577 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) -17.2916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369359 1.156263 0.076540 2 6 0 2.691963 0.495882 -1.094735 3 6 0 3.699689 1.083705 -2.060682 4 6 0 3.699661 2.641368 -2.060287 5 6 0 2.691887 3.228665 -1.094070 6 6 0 2.369287 2.567696 0.076870 7 1 0 1.902597 0.616426 0.896567 8 1 0 2.554617 -0.583060 -1.147485 9 1 0 4.696998 0.722605 -1.774020 10 1 0 4.696954 3.002361 -1.773431 11 1 0 2.554412 4.307613 -1.146340 12 1 0 1.902460 3.107107 0.897142 13 1 0 3.528395 3.034557 -3.071415 14 1 0 3.528423 0.691019 -3.072005 15 6 0 0.867495 2.554237 -2.323422 16 6 0 0.867462 1.170841 -2.323677 17 6 0 -0.994666 1.862407 -1.278632 18 1 0 1.195467 3.208936 -3.119183 19 1 0 1.195290 0.516451 -3.119754 20 1 0 -1.883402 1.862514 -1.934483 21 1 0 -1.293185 1.862226 -0.226595 22 8 0 -0.196345 3.006449 -1.546331 23 8 0 -0.196338 0.718395 -1.546673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.518484 1.514630 0.000000 4 C 2.922546 2.559465 1.557663 0.000000 5 C 2.401916 2.732783 2.559464 1.514630 0.000000 6 C 1.411434 2.401914 2.922556 2.518485 1.382769 7 H 1.087076 2.145440 3.491878 4.009092 3.377781 8 H 2.134901 1.088927 2.218834 3.541366 3.814569 9 H 3.005085 2.129084 1.098724 2.181349 3.280722 10 H 3.499739 3.280710 2.181351 1.098724 2.129093 11 H 3.385364 3.814561 3.541365 2.218844 1.088927 12 H 2.167297 3.377778 4.009104 3.491881 2.145436 13 H 3.844603 3.324418 2.203802 1.098320 2.155764 14 H 3.387214 2.155770 1.098321 2.203805 3.324405 15 C 3.157490 3.012504 3.202003 2.845698 2.300992 16 C 2.831421 2.301016 2.845746 3.202058 3.012491 17 C 3.694833 3.936044 4.822339 4.822289 3.935911 18 H 3.975441 3.701155 3.450820 2.777477 2.518084 19 H 3.464692 2.518165 2.777665 3.451031 3.701257 20 H 4.756992 4.848383 5.638561 5.638531 4.848291 21 H 3.742259 4.301391 5.375757 5.375686 4.301217 22 O 3.555240 3.853467 4.374995 3.946682 2.931860 23 O 3.067465 2.931900 3.946731 4.374978 3.853329 6 7 8 9 10 6 C 0.000000 7 H 2.167293 0.000000 8 H 3.385360 2.458057 0.000000 9 H 3.499771 3.866780 2.585944 0.000000 10 H 3.005093 4.542027 4.223347 2.279756 0.000000 11 H 2.134906 4.268863 4.890673 4.223380 2.586003 12 H 1.087077 2.490681 4.268857 4.542070 3.866799 13 H 3.387210 4.922952 4.211520 2.897238 1.746804 14 H 3.844598 4.289340 2.505066 1.746806 2.897250 15 C 2.831424 3.898061 3.751245 4.280399 3.894619 16 C 3.157422 3.427660 2.702977 3.894662 4.280449 17 C 3.694726 3.831200 4.312182 5.825770 5.825707 18 H 3.464650 4.831914 4.484876 4.500225 3.756878 19 H 3.975460 4.079352 2.635629 3.757055 4.500442 20 H 4.756909 4.888902 5.127982 6.680330 6.680290 21 H 3.742123 3.609229 4.651133 6.290911 6.290817 22 O 3.067532 4.010675 4.539983 5.404868 4.898567 23 O 3.555030 3.222630 3.069346 4.898616 5.404833 11 12 13 14 15 11 H 0.000000 12 H 2.458064 0.000000 13 H 2.505041 4.289333 0.000000 14 H 4.211489 4.922943 2.343538 0.000000 15 C 2.702875 3.427659 2.805457 3.333541 0.000000 16 C 3.751168 3.897951 3.333634 2.805520 1.383397 17 C 4.311901 3.831006 5.004607 5.004665 2.244518 18 H 2.635514 4.079348 2.339924 3.432902 1.081403 19 H 4.484918 4.831878 3.433158 2.340142 2.212277 20 H 5.127755 4.888748 5.652774 5.652805 2.863073 21 H 4.650790 3.608970 5.719702 5.719789 3.089353 22 O 3.069150 3.222681 4.024967 4.643576 1.392882 23 O 4.539755 4.010377 4.643606 4.025076 2.259512 16 17 18 19 20 16 C 0.000000 17 C 2.244527 0.000000 18 H 2.212295 3.161875 0.000000 19 H 1.081405 3.161841 2.692485 0.000000 20 H 2.863064 1.104532 3.563117 3.563018 0.000000 21 H 3.089362 1.093569 4.046490 4.046479 1.806996 22 O 2.259515 1.420497 2.109977 3.257668 2.074949 23 O 1.392879 1.420541 3.257714 2.109975 2.074991 21 22 23 21 H 0.000000 22 O 2.062525 0.000000 23 O 2.062529 2.288054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813634 -0.705891 1.466665 2 6 0 1.102894 -1.366412 0.286792 3 6 0 2.082789 -0.778684 -0.707435 4 6 0 2.082723 0.778979 -0.707236 5 6 0 1.102752 1.366371 0.287114 6 6 0 0.813528 0.705543 1.466819 7 1 0 0.370345 -1.245637 2.299675 8 1 0 0.964141 -2.445364 0.238096 9 1 0 3.087841 -1.139720 -0.449140 10 1 0 3.087742 1.140036 -0.448839 11 1 0 0.963816 2.445309 0.238629 12 1 0 0.370147 1.245044 2.299939 13 1 0 1.882824 1.172034 -1.713146 14 1 0 1.882908 -1.171503 -1.713441 15 6 0 -0.755766 0.691737 -0.889892 16 6 0 -0.755764 -0.691660 -0.889971 17 6 0 -2.587511 -0.000012 0.207403 18 1 0 -0.450526 1.346343 -1.694721 19 1 0 -0.450635 -1.346142 -1.694947 20 1 0 -3.494498 -0.000013 -0.422966 21 1 0 -2.856058 -0.000068 1.267486 22 8 0 -1.797142 1.144018 -0.082985 23 8 0 -1.797073 -1.144036 -0.083038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534587 0.9990842 0.9274538 ********************************************************************** 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 -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01135 Alpha virt. eigenvalues -- 1.05345 1.07615 1.12042 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19962 1.20299 1.25153 1.29000 Alpha virt. eigenvalues -- 1.31431 1.32935 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56392 1.58413 Alpha virt. eigenvalues -- 1.62900 1.64405 1.67981 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18118 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27965 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55037 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80349 2.88870 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01184 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX 0.00004 -0.00006 0.00004 0.00009 0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00090 -0.00036 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-0.000165 0.004711 -0.043449 -0.001212 -0.000185 14 H -0.000185 -0.001211 -0.043449 0.004711 -0.000165 0.000016 15 C 0.000247 0.000944 0.000388 0.002107 -0.008927 0.000046 16 C 0.000046 -0.008925 0.002106 0.000388 0.000945 0.000247 17 C 0.000109 -0.000074 0.000000 0.000000 -0.000074 0.000109 18 H 0.000012 -0.000045 0.000014 -0.000275 0.000007 -0.000105 19 H -0.000105 0.000007 -0.000275 0.000014 -0.000045 0.000012 20 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 21 H 0.000087 0.000003 0.000000 0.000000 0.000003 0.000088 22 O -0.000013 -0.000014 -0.000001 -0.000024 0.000695 0.000455 23 O 0.000455 0.000694 -0.000024 -0.000001 -0.000014 -0.000013 13 14 15 16 17 18 1 C 0.000899 0.003489 -0.027140 -0.014281 0.002094 0.001155 2 C 0.001629 -0.037708 -0.005098 0.108685 0.001062 0.001566 3 C -0.028745 0.356910 -0.008677 -0.016331 0.000003 0.000177 4 C 0.356912 -0.028744 -0.016333 -0.008676 0.000003 -0.002066 5 C -0.037709 0.001629 0.108682 -0.005100 0.001062 -0.025388 6 C 0.003490 0.000899 -0.014279 -0.027139 0.002094 -0.000241 7 H 0.000016 -0.000185 0.000247 0.000046 0.000109 0.000012 8 H -0.000165 -0.001211 0.000944 -0.008925 -0.000074 -0.000045 9 H 0.004711 -0.043449 0.000388 0.002106 0.000000 0.000014 10 H -0.043449 0.004711 0.002107 0.000388 0.000000 -0.000275 11 H -0.001212 -0.000165 -0.008927 0.000945 -0.000074 0.000007 12 H -0.000185 0.000016 0.000046 0.000247 0.000109 -0.000105 13 H 0.625245 -0.011487 -0.005289 0.000464 -0.000011 0.007913 14 H -0.011487 0.625246 0.000464 -0.005287 -0.000011 -0.000511 15 C -0.005289 0.000464 4.925861 0.511370 -0.062512 0.363409 16 C 0.000464 -0.005287 0.511370 4.925853 -0.062512 -0.045551 17 C -0.000011 -0.000011 -0.062512 -0.062512 4.653405 0.005511 18 H 0.007913 -0.000511 0.363409 -0.045551 0.005511 0.566954 19 H -0.000510 0.007911 -0.045555 0.363412 0.005510 -0.000242 20 H 0.000001 0.000001 0.005052 0.005052 0.344918 0.000722 21 H -0.000001 -0.000001 0.005086 0.005087 0.370049 -0.000316 22 O 0.000142 -0.000004 0.232643 -0.040900 0.265677 -0.034864 23 O -0.000004 0.000142 -0.040897 0.232640 0.265665 0.002095 19 20 21 22 23 1 C -0.000241 0.000173 -0.000027 0.002495 0.001624 2 C -0.025386 -0.000104 0.000223 -0.000063 -0.020447 3 C -0.002066 0.000003 -0.000003 0.000172 0.000367 4 C 0.000177 0.000003 -0.000003 0.000367 0.000172 5 C 0.001567 -0.000104 0.000223 -0.020449 -0.000063 6 C 0.001155 0.000173 -0.000026 0.001622 0.002496 7 H -0.000105 0.000002 0.000087 -0.000013 0.000455 8 H 0.000007 0.000000 0.000003 -0.000014 0.000694 9 H -0.000275 0.000000 0.000000 -0.000001 -0.000024 10 H 0.000014 0.000000 0.000000 -0.000024 -0.000001 11 H -0.000045 0.000000 0.000003 0.000695 -0.000014 12 H 0.000012 0.000002 0.000088 0.000455 -0.000013 13 H -0.000510 0.000001 -0.000001 0.000142 -0.000004 14 H 0.007911 0.000001 -0.000001 -0.000004 0.000142 15 C -0.045555 0.005052 0.005086 0.232643 -0.040897 16 C 0.363412 0.005052 0.005087 -0.040900 0.232640 17 C 0.005510 0.344918 0.370049 0.265677 0.265665 18 H -0.000242 0.000722 -0.000316 -0.034864 0.002095 19 H 0.566958 0.000722 -0.000316 0.002095 -0.034865 20 H 0.000722 0.685975 -0.067638 -0.050481 -0.050474 21 H -0.000316 -0.067638 0.603045 -0.034074 -0.034074 22 O 0.002095 -0.050481 -0.034074 8.198886 -0.046028 23 O -0.034865 -0.050474 -0.034074 -0.046028 8.198899 Mulliken charges: 1 1 C -0.101583 2 C -0.147910 3 C -0.278292 4 C -0.278295 5 C -0.147910 6 C -0.101586 7 H 0.123302 8 H 0.124723 9 H 0.149027 10 H 0.149027 11 H 0.124728 12 H 0.123301 13 H 0.127345 14 H 0.127346 15 C 0.078408 16 C 0.078407 17 C 0.207920 18 H 0.160069 19 H 0.160066 20 H 0.126004 21 H 0.152583 22 O -0.478334 23 O -0.478347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021719 2 C -0.023186 3 C -0.001919 4 C -0.001923 5 C -0.023181 6 C 0.021715 15 C 0.238477 16 C 0.238473 17 C 0.486506 22 O -0.478334 23 O -0.478347 Electronic spatial extent (au): = 1485.1353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0002 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1439 XY= 0.0001 XZ= -2.8237 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= 0.0001 XZ= -2.8237 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7706 YYY= 0.0005 ZZZ= -0.9032 XYY= 4.0793 XXY= -0.0003 XXZ= 0.4501 XZZ= -11.0206 YZZ= -0.0007 YYZ= -2.8063 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8699 YYYY= -453.5154 ZZZZ= -374.8122 XXXY= 0.0025 XXXZ= -18.8587 YYYX= -0.0019 YYYZ= -0.0008 ZZZX= -10.3985 ZZZY= 0.0003 XXYY= -281.2161 XXZZ= -255.2197 YYZZ= -134.4985 XXYZ= 0.0006 YYXZ= -1.1863 ZZXY= 0.0003 N-N= 6.491503570156D+02 E-N=-2.463408587511D+03 KE= 4.958692554969D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026218 2 O -19.168138 29.026402 3 O -10.286018 15.888300 4 O -10.237378 15.880867 5 O -10.236771 15.892191 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891303 9 O -10.184983 15.885113 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102105 2.290452 13 O -1.006393 2.783783 14 O -0.830585 1.393776 15 O -0.761096 1.732920 16 O -0.735993 1.473513 17 O -0.729960 1.511908 18 O -0.641460 1.871405 19 O -0.607843 1.695507 20 O -0.606734 1.506344 21 O -0.585296 1.405904 22 O -0.528804 1.344199 23 O -0.500669 1.235672 24 O -0.494693 0.988536 25 O -0.470843 1.372474 26 O -0.453091 1.129648 27 O -0.451444 1.558083 28 O -0.439887 1.455799 29 O -0.408474 1.373780 30 O -0.397519 1.222887 31 O -0.388482 1.335010 32 O -0.379524 1.738351 33 O -0.362685 1.577410 34 O -0.351207 2.029916 35 O -0.345826 1.372090 36 O -0.328483 2.079934 37 O -0.322520 1.475192 38 O -0.317248 1.376120 39 O -0.274643 1.485799 40 O -0.196484 1.364483 41 O -0.190527 1.731189 42 V -0.004619 1.485927 43 V 0.015429 1.609474 44 V 0.081002 0.915255 45 V 0.109309 1.687719 46 V 0.112675 1.183840 47 V 0.119654 0.934092 48 V 0.130578 1.027814 49 V 0.133832 1.168474 50 V 0.145671 1.769705 51 V 0.154502 1.476355 52 V 0.169648 1.340557 53 V 0.171648 1.166167 54 V 0.175193 1.480504 55 V 0.180016 1.673651 56 V 0.197233 1.280057 57 V 0.203000 1.210221 58 V 0.212520 2.247546 59 V 0.242897 1.377357 60 V 0.243184 1.426381 61 V 0.247891 1.298388 62 V 0.305767 1.659873 63 V 0.317430 1.461583 64 V 0.328658 1.784589 65 V 0.375848 2.420445 66 V 0.435524 1.974865 67 V 0.470780 1.836092 68 V 0.482677 1.849450 69 V 0.487318 1.723636 70 V 0.505741 1.943804 71 V 0.530410 2.088336 72 V 0.534104 2.109398 73 V 0.546822 2.682731 74 V 0.570171 2.010550 75 V 0.573647 2.105111 76 V 0.582501 1.893020 77 V 0.582921 2.333142 78 V 0.605965 2.037543 79 V 0.626452 1.941508 80 V 0.646685 2.544752 81 V 0.651715 2.585732 82 V 0.680285 2.396467 83 V 0.691761 2.207360 84 V 0.725478 2.419988 85 V 0.738152 2.502939 86 V 0.747085 2.102163 87 V 0.763061 2.595513 88 V 0.804860 2.689969 89 V 0.813020 2.493304 90 V 0.824742 2.636348 91 V 0.835674 2.550323 92 V 0.847826 2.543940 93 V 0.849115 2.717494 94 V 0.859129 2.467435 95 V 0.866606 2.758942 96 V 0.882314 2.477191 97 V 0.888055 2.763391 98 V 0.891082 2.716571 99 V 0.897255 2.421024 100 V 0.904018 2.640363 101 V 0.919497 2.645936 102 V 0.950559 2.581708 103 V 0.962273 2.723197 104 V 0.973374 2.502521 105 V 0.985593 2.702041 106 V 1.011348 2.626727 107 V 1.053447 2.444039 108 V 1.076150 2.863334 109 V 1.120416 2.670431 110 V 1.129688 2.448646 111 V 1.140317 2.491328 112 V 1.148130 2.912234 113 V 1.199616 2.731643 114 V 1.202993 2.409970 115 V 1.251525 2.443007 116 V 1.289995 2.615594 117 V 1.314311 3.087557 118 V 1.329351 2.513826 119 V 1.399908 2.550915 120 V 1.415026 2.593781 121 V 1.441399 2.613871 122 V 1.462974 2.614753 123 V 1.486730 2.665766 124 V 1.533140 2.751287 125 V 1.563922 2.815502 126 V 1.584134 2.784677 127 V 1.628998 2.826436 128 V 1.644048 2.794697 129 V 1.679810 2.874998 130 V 1.732440 2.883949 131 V 1.746837 2.873337 132 V 1.759795 3.108736 133 V 1.792183 3.008110 134 V 1.857995 3.081145 135 V 1.870874 3.167682 136 V 1.893844 3.375131 137 V 1.898630 3.265931 138 V 1.944176 3.272804 139 V 1.961288 3.454027 140 V 1.963131 3.440117 141 V 1.988862 3.731133 142 V 2.013172 3.677476 143 V 2.015466 3.676546 144 V 2.023237 3.500501 145 V 2.059286 3.569055 146 V 2.077825 3.498391 147 V 2.098829 3.469729 148 V 2.113560 3.535498 149 V 2.181179 3.674533 150 V 2.183684 3.631476 151 V 2.237858 3.551353 152 V 2.261899 3.625819 153 V 2.278272 3.581077 154 V 2.279649 3.534013 155 V 2.316297 3.724535 156 V 2.318617 3.591505 157 V 2.372407 3.754128 158 V 2.414595 3.847206 159 V 2.448602 3.809403 160 V 2.459897 3.794911 161 V 2.464053 3.874367 162 V 2.482317 3.840116 163 V 2.510902 4.035258 164 V 2.550375 3.953467 165 V 2.590762 4.382733 166 V 2.633652 4.414833 167 V 2.648761 4.252939 168 V 2.674128 4.230543 169 V 2.691905 4.389536 170 V 2.701521 4.314789 171 V 2.754779 4.306906 172 V 2.767559 4.287506 173 V 2.803486 4.638588 174 V 2.888700 4.501847 175 V 2.896759 4.660125 176 V 2.943394 4.756897 177 V 3.132762 4.935402 178 V 3.137581 4.878477 179 V 4.011840 10.923804 180 V 4.124337 10.774017 181 V 4.127738 10.127321 182 V 4.223112 10.317841 183 V 4.288375 10.231880 184 V 4.360774 10.435679 185 V 4.379931 10.329939 186 V 4.448627 10.394588 187 V 4.509001 10.502695 188 V 4.603268 10.567501 189 V 4.870976 11.529760 Total kinetic energy from orbitals= 4.958692554969D+02 1\1\GINC-CX1-102-19-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\15-Nov-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C, 2.3693585694,1.1562628014,0.0765396201\C,2.6919627333,0.4958821946,-1. 0947346324\C,3.6996892976,1.0837050011,-2.0606822724\C,3.6996611248,2. 6413683599,-2.0602874681\C,2.691886877,3.2286647129,-1.0940696575\C,2. 369287105,2.5676964359,0.0768704031\H,1.9025970013,0.6164257835,0.8965 669313\H,2.5546168591,-0.5830598321,-1.1474853946\H,4.6969984539,0.722 6051429,-1.7740198772\H,4.6969537327,3.0023613753,-1.7734314419\H,2.55 44118501,4.3076131485,-1.1463398751\H,1.9024600214,3.107106725,0.89714 23564\H,3.5283954417,3.0345568733,-3.0714147219\H,3.5284233668,0.69101 92916,-3.0720052677\C,0.8674951344,2.5542374576,-2.3234216426\C,0.8674 616535,1.1708409789,-2.3236768549\C,-0.9946659764,1.8624069895,-1.2786 315438\H,1.1954668865,3.208935857,-3.1191829224\H,1.1952904614,0.51645 11245,-3.1197544106\H,-1.8834017476,1.86251371,-1.9344825007\H,-1.2931 850707,1.8622258337,-0.2265953446\O,-0.1963446536,3.0064492039,-1.5463 307669\O,-0.1963376116,0.7183954412,-1.5466727156\\Version=ES64L-G09Re vD.01\State=1-A\HF=-500.4905865\RMSD=5.080e-09\RMSF=4.384e-06\Dipole=0 .062334,0.0001334,-0.4249703\Quadrupole=0.450351,-1.7112668,1.2609158, 0.0002745,-2.1257848,-0.0004252\PG=C01 [X(C9H12O2)]\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 1 hours 19 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 15 18:36:20 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3693585694,1.1562628014,0.0765396201 C,0,2.6919627333,0.4958821946,-1.0947346324 C,0,3.6996892976,1.0837050011,-2.0606822724 C,0,3.6996611248,2.6413683599,-2.0602874681 C,0,2.691886877,3.2286647129,-1.0940696575 C,0,2.369287105,2.5676964359,0.0768704031 H,0,1.9025970013,0.6164257835,0.8965669313 H,0,2.5546168591,-0.5830598321,-1.1474853946 H,0,4.6969984539,0.7226051429,-1.7740198772 H,0,4.6969537327,3.0023613753,-1.7734314419 H,0,2.5544118501,4.3076131485,-1.1463398751 H,0,1.9024600214,3.107106725,0.8971423564 H,0,3.5283954417,3.0345568733,-3.0714147219 H,0,3.5284233668,0.6910192916,-3.0720052677 C,0,0.8674951344,2.5542374576,-2.3234216426 C,0,0.8674616535,1.1708409789,-2.3236768549 C,0,-0.9946659764,1.8624069895,-1.2786315438 H,0,1.1954668865,3.208935857,-3.1191829224 H,0,1.1952904614,0.5164511245,-3.1197544106 H,0,-1.8834017476,1.86251371,-1.9344825007 H,0,-1.2931850707,1.8622258337,-0.2265953446 O,0,-0.1963446536,3.0064492039,-1.5463307669 O,0,-0.1963376116,0.7183954412,-1.5466727156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5577 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.301 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.1045 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0936 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1307 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7619 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.669 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9997 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.3148 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.9484 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 94.1917 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 99.4832 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8253 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 108.0578 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.165 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.1841 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.9629 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.3239 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8253 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1842 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.9627 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.0585 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.1645 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.3238 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.6693 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.9493 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 94.1904 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.0005 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 97.3161 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 99.4782 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5414 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.7622 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1306 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 107.0509 calculate D2E/DX2 analytically ! ! A32 A(5,15,18) 88.5809 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 102.2596 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 127.2495 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 108.95 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 116.4632 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 107.0504 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 88.5843 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 102.2608 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 127.2474 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 108.95 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4631 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.5843 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.8904 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.8908 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.563 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.5604 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 107.2898 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8371 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 105.8356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.2883 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.1571 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -66.0232 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -161.0124 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -5.4579 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 99.6761 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0031 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.7525 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.7564 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -31.5392 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 89.2723 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -156.1548 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 172.1966 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -66.9918 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 47.581 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 69.5236 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -169.6648 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -55.092 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.101 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -174.1656 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.3712 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -64.5706 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 64.1628 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -179.0428 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 178.2321 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -53.0345 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 63.7599 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0016 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.1664 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.1792 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.1686 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0006 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 115.6538 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.1768 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.6552 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0008 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 31.5403 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -172.1901 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -69.5233 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -89.2719 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 66.9977 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,15) 169.6645 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 156.1553 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -47.5751 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,15) 55.0917 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.2845 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 161.0139 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 171.1554 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 5.4538 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) 66.0264 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,12) -99.6753 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,16) 64.5806 calculate D2E/DX2 analytically ! ! D54 D(4,5,15,18) -64.1539 calculate D2E/DX2 analytically ! ! D55 D(4,5,15,22) 179.0524 calculate D2E/DX2 analytically ! ! D56 D(6,5,15,16) -57.0913 calculate D2E/DX2 analytically ! ! D57 D(6,5,15,18) 174.1742 calculate D2E/DX2 analytically ! ! D58 D(6,5,15,22) 57.3806 calculate D2E/DX2 analytically ! ! D59 D(11,5,15,16) -178.2223 calculate D2E/DX2 analytically ! ! D60 D(11,5,15,18) 53.0432 calculate D2E/DX2 analytically ! ! D61 D(11,5,15,22) -63.7505 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,2) -0.0055 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,19) -101.5851 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,23) 109.8809 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 101.5709 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -0.0087 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -148.5427 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -109.8909 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 148.5295 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0044 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,17) -123.8033 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) -10.7325 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 141.6164 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 123.8099 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) 10.7391 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -141.6053 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -102.1537 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 136.1534 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) 17.2891 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 102.1509 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -136.1577 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) -17.2916 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369359 1.156263 0.076540 2 6 0 2.691963 0.495882 -1.094735 3 6 0 3.699689 1.083705 -2.060682 4 6 0 3.699661 2.641368 -2.060287 5 6 0 2.691887 3.228665 -1.094070 6 6 0 2.369287 2.567696 0.076870 7 1 0 1.902597 0.616426 0.896567 8 1 0 2.554617 -0.583060 -1.147485 9 1 0 4.696998 0.722605 -1.774020 10 1 0 4.696954 3.002361 -1.773431 11 1 0 2.554412 4.307613 -1.146340 12 1 0 1.902460 3.107107 0.897142 13 1 0 3.528395 3.034557 -3.071415 14 1 0 3.528423 0.691019 -3.072005 15 6 0 0.867495 2.554237 -2.323422 16 6 0 0.867462 1.170841 -2.323677 17 6 0 -0.994666 1.862407 -1.278632 18 1 0 1.195467 3.208936 -3.119183 19 1 0 1.195290 0.516451 -3.119754 20 1 0 -1.883402 1.862514 -1.934483 21 1 0 -1.293185 1.862226 -0.226595 22 8 0 -0.196345 3.006449 -1.546331 23 8 0 -0.196338 0.718395 -1.546673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.518484 1.514630 0.000000 4 C 2.922546 2.559465 1.557663 0.000000 5 C 2.401916 2.732783 2.559464 1.514630 0.000000 6 C 1.411434 2.401914 2.922556 2.518485 1.382769 7 H 1.087076 2.145440 3.491878 4.009092 3.377781 8 H 2.134901 1.088927 2.218834 3.541366 3.814569 9 H 3.005085 2.129084 1.098724 2.181349 3.280722 10 H 3.499739 3.280710 2.181351 1.098724 2.129093 11 H 3.385364 3.814561 3.541365 2.218844 1.088927 12 H 2.167297 3.377778 4.009104 3.491881 2.145436 13 H 3.844603 3.324418 2.203802 1.098320 2.155764 14 H 3.387214 2.155770 1.098321 2.203805 3.324405 15 C 3.157490 3.012504 3.202003 2.845698 2.300992 16 C 2.831421 2.301016 2.845746 3.202058 3.012491 17 C 3.694833 3.936044 4.822339 4.822289 3.935911 18 H 3.975441 3.701155 3.450820 2.777477 2.518084 19 H 3.464692 2.518165 2.777665 3.451031 3.701257 20 H 4.756992 4.848383 5.638561 5.638531 4.848291 21 H 3.742259 4.301391 5.375757 5.375686 4.301217 22 O 3.555240 3.853467 4.374995 3.946682 2.931860 23 O 3.067465 2.931900 3.946731 4.374978 3.853329 6 7 8 9 10 6 C 0.000000 7 H 2.167293 0.000000 8 H 3.385360 2.458057 0.000000 9 H 3.499771 3.866780 2.585944 0.000000 10 H 3.005093 4.542027 4.223347 2.279756 0.000000 11 H 2.134906 4.268863 4.890673 4.223380 2.586003 12 H 1.087077 2.490681 4.268857 4.542070 3.866799 13 H 3.387210 4.922952 4.211520 2.897238 1.746804 14 H 3.844598 4.289340 2.505066 1.746806 2.897250 15 C 2.831424 3.898061 3.751245 4.280399 3.894619 16 C 3.157422 3.427660 2.702977 3.894662 4.280449 17 C 3.694726 3.831200 4.312182 5.825770 5.825707 18 H 3.464650 4.831914 4.484876 4.500225 3.756878 19 H 3.975460 4.079352 2.635629 3.757055 4.500442 20 H 4.756909 4.888902 5.127982 6.680330 6.680290 21 H 3.742123 3.609229 4.651133 6.290911 6.290817 22 O 3.067532 4.010675 4.539983 5.404868 4.898567 23 O 3.555030 3.222630 3.069346 4.898616 5.404833 11 12 13 14 15 11 H 0.000000 12 H 2.458064 0.000000 13 H 2.505041 4.289333 0.000000 14 H 4.211489 4.922943 2.343538 0.000000 15 C 2.702875 3.427659 2.805457 3.333541 0.000000 16 C 3.751168 3.897951 3.333634 2.805520 1.383397 17 C 4.311901 3.831006 5.004607 5.004665 2.244518 18 H 2.635514 4.079348 2.339924 3.432902 1.081403 19 H 4.484918 4.831878 3.433158 2.340142 2.212277 20 H 5.127755 4.888748 5.652774 5.652805 2.863073 21 H 4.650790 3.608970 5.719702 5.719789 3.089353 22 O 3.069150 3.222681 4.024967 4.643576 1.392882 23 O 4.539755 4.010377 4.643606 4.025076 2.259512 16 17 18 19 20 16 C 0.000000 17 C 2.244527 0.000000 18 H 2.212295 3.161875 0.000000 19 H 1.081405 3.161841 2.692485 0.000000 20 H 2.863064 1.104532 3.563117 3.563018 0.000000 21 H 3.089362 1.093569 4.046490 4.046479 1.806996 22 O 2.259515 1.420497 2.109977 3.257668 2.074949 23 O 1.392879 1.420541 3.257714 2.109975 2.074991 21 22 23 21 H 0.000000 22 O 2.062525 0.000000 23 O 2.062529 2.288054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813634 -0.705891 1.466665 2 6 0 1.102894 -1.366412 0.286792 3 6 0 2.082789 -0.778684 -0.707435 4 6 0 2.082723 0.778979 -0.707236 5 6 0 1.102752 1.366371 0.287114 6 6 0 0.813528 0.705543 1.466819 7 1 0 0.370345 -1.245637 2.299675 8 1 0 0.964141 -2.445364 0.238096 9 1 0 3.087841 -1.139720 -0.449140 10 1 0 3.087742 1.140036 -0.448839 11 1 0 0.963816 2.445309 0.238629 12 1 0 0.370147 1.245044 2.299939 13 1 0 1.882824 1.172034 -1.713146 14 1 0 1.882908 -1.171503 -1.713441 15 6 0 -0.755766 0.691737 -0.889892 16 6 0 -0.755764 -0.691660 -0.889971 17 6 0 -2.587511 -0.000012 0.207403 18 1 0 -0.450526 1.346343 -1.694721 19 1 0 -0.450635 -1.346142 -1.694947 20 1 0 -3.494498 -0.000013 -0.422966 21 1 0 -2.856058 -0.000068 1.267486 22 8 0 -1.797142 1.144018 -0.082985 23 8 0 -1.797073 -1.144036 -0.083038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534587 0.9990842 0.9274538 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537545287657 -1.333940832434 2.771595457499 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537545287657 -1.333940832434 2.771595457499 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537545287657 -1.333940832434 2.771595457499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537545287657 -1.333940832434 2.771595457499 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084168496390 -2.582144080756 0.541958776670 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 2.084168496390 -2.582144080756 0.541958776670 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 2.084168496390 -2.582144080756 0.541958776670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084168496390 -2.582144080756 0.541958776670 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.935900112963 -1.471499618890 -1.336857514804 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 3.935900112963 -1.471499618890 -1.336857514804 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 3.935900112963 -1.471499618890 -1.336857514804 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.935900112963 -1.471499618890 -1.336857514804 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935776179941 1.472057604984 -1.336482277785 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 3.935776179941 1.472057604984 -1.336482277785 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 3.935776179941 1.472057604984 -1.336482277785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935776179941 1.472057604984 -1.336482277785 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.083899658514 2.582066571672 0.542566238096 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.083899658514 2.582066571672 0.542566238096 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.083899658514 2.582066571672 0.542566238096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.083899658514 2.582066571672 0.542566238096 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.537344771445 1.333282244813 2.771887008448 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 C6 Shell 22 SP 3 bf 77 - 80 1.537344771445 1.333282244813 2.771887008448 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 C6 Shell 23 SP 1 bf 81 - 84 1.537344771445 1.333282244813 2.771887008448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.537344771445 1.333282244813 2.771887008448 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.699850665839 -2.353912147483 4.345755275371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.699850665839 -2.353912147483 4.345755275371 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.821962058086 -4.621068857644 0.449936619765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.821962058086 -4.621068857644 0.449936619765 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.835174617379 -2.153758483039 -0.848751756502 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.835174617379 -2.153758483039 -0.848751756502 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.834987212147 2.154356548552 -0.848182340593 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 5.834987212147 2.154356548552 -0.848182340593 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.821347730479 4.620963867603 0.450943329960 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 1.821347730479 4.620963867603 0.450943329960 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.699475847112 2.352792807735 4.346254683287 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 0.699475847112 2.352792807735 4.346254683287 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.558021350227 2.214824168369 -3.237377150029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.558021350227 2.214824168369 -3.237377150029 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558180677412 -2.213820146129 -3.237934417895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558180677412 -2.213820146129 -3.237934417895 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428191110238 1.307192993982 -1.681651827038 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428191110238 1.307192993982 -1.681651827038 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428191110238 1.307192993982 -1.681651827038 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428191110238 1.307192993982 -1.681651827038 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428186434030 -1.307047524750 -1.681801697042 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 -1.428186434030 -1.307047524750 -1.681801697042 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 -1.428186434030 -1.307047524750 -1.681801697042 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428186434030 -1.307047524750 -1.681801697042 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.889686226359 -0.000023097735 0.391934814315 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.889686226359 -0.000023097735 0.391934814315 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.889686226359 -0.000023097735 0.391934814315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.889686226359 -0.000023097735 0.391934814315 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.851371258152 2.544219452653 -3.202559469138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.851371258152 2.544219452653 -3.202559469138 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851576335507 -2.543839412214 -3.202986435114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851576335507 -2.543839412214 -3.202986435114 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.603643999277 -0.000025490182 -0.799290795412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.603643999277 -0.000025490182 -0.799290795412 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -5.397168161974 -0.000128074883 2.395201287936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -5.397168161974 -0.000128074883 2.395201287936 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396106519652 2.161880654580 -0.156819014283 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396106519652 2.161880654580 -0.156819014283 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396106519652 2.161880654580 -0.156819014283 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396106519652 2.161880654580 -0.156819014283 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.395976583032 -2.161914379411 -0.156918823443 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.395976583032 -2.161914379411 -0.156918823443 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.395976583032 -2.161914379411 -0.156918823443 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.395976583032 -2.161914379411 -0.156918823443 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1503570156 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -500.490586532 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-13 9.95D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01135 Alpha virt. eigenvalues -- 1.05345 1.07615 1.12042 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19962 1.20299 1.25153 1.29000 Alpha virt. eigenvalues -- 1.31431 1.32935 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56392 1.58413 Alpha virt. eigenvalues -- 1.62900 1.64405 1.67981 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18118 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27965 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55037 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80349 2.88870 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01184 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX 0.00004 -0.00006 0.00004 0.00009 0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00090 -0.00035 0.00056 0.00021 0.00042 7 3PX -0.00009 0.00005 -0.00004 -0.00015 -0.00041 8 3PY 0.00027 -0.00011 -0.00012 0.00018 0.00110 9 3PZ -0.00028 0.00017 -0.00013 -0.00011 0.00054 10 4XX -0.00006 0.00006 -0.00003 -0.00015 -0.00015 11 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ -0.00001 0.00002 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00007 -0.00011 0.00008 -0.00039 -0.00093 18 2PX 0.00001 -0.00005 -0.00004 0.00006 0.00005 19 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00069 0.00078 -0.00054 0.00142 0.00418 22 3PX 0.00000 0.00015 0.00018 -0.00077 -0.00117 23 3PY -0.00030 0.00030 -0.00038 0.00027 0.00133 24 3PZ 0.00007 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 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0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61891 178 2PY 0.00000 0.00000 0.66751 179 2PZ 0.00000 0.00000 0.00000 0.74387 180 3S 0.45392 0.00000 0.00000 0.00000 0.76072 181 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21363 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.00000 0.27451 183 3PZ 0.00000 0.00000 0.33561 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49775 7 3PX 0.40280 8 3PY 0.20003 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72573 20 2PZ 0.69718 21 3S 0.58679 22 3PX 0.33971 23 3PY 0.24542 24 3PZ 0.24618 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70886 34 2PY 0.68425 35 2PZ 0.71024 36 3S 0.58576 37 3PX 0.31162 38 3PY 0.27242 39 3PZ 0.30476 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00713 44 4XZ 0.00535 45 4YZ 0.00752 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27243 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99262 62 2S 0.70375 63 2PX 0.60227 64 2PY 0.72574 65 2PZ 0.69716 66 3S 0.58678 67 3PX 0.33969 68 3PY 0.24543 69 3PZ 0.24619 70 4XX -0.01606 71 4YY 0.01166 72 4ZZ -0.00554 73 4XY 0.00345 74 4XZ 0.00783 75 4YZ 0.00693 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60697 79 2PY 0.74878 80 2PZ 0.72128 81 3S 0.49775 82 3PX 0.40280 83 3PY 0.20001 84 3PZ 0.21534 85 4XX -0.01974 86 4YY 0.00166 87 4ZZ 0.00312 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53316 94 2S 0.34211 95 9 H 1S 0.52925 96 2S 0.32172 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53326 102 2S 0.34344 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75458 111 2PZ 0.64390 112 3S 0.48908 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75456 126 2PZ 0.64392 127 3S 0.48908 128 3PX 0.27376 129 3PY 0.17607 130 3PZ 0.24776 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00146 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67629 140 2PY 0.53364 141 2PZ 0.77484 142 3S 0.44898 143 3PX 0.18878 144 3PY 0.10123 145 3PZ 0.28847 146 4XX 0.00761 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01633 151 4YZ 0.01270 152 18 H 1S 0.52886 153 2S 0.31107 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.54065 157 2S 0.33335 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90460 163 2PY 0.96626 164 2PZ 1.04402 165 3S 1.01131 166 3PX 0.48631 167 3PY 0.56109 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90460 178 2PY 0.96625 179 2PZ 1.04401 180 3S 1.01132 181 3PX 0.48632 182 3PY 0.56111 183 3PZ 0.60066 184 4XX 0.00298 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863732 0.567556 -0.024796 -0.030116 -0.040452 0.513845 2 C 0.567556 4.996746 0.371240 -0.035091 -0.023076 -0.040453 3 C -0.024796 0.371240 5.075078 0.329148 -0.035090 -0.030117 4 C -0.030116 -0.035091 0.329148 5.075077 0.371240 -0.024796 5 C -0.040452 -0.023076 -0.035090 0.371240 4.996753 0.567560 6 C 0.513845 -0.040453 -0.030117 -0.024796 0.567560 4.863727 7 H 0.366954 -0.049074 0.005622 -0.000116 0.005863 -0.050069 8 H -0.038391 0.361728 -0.053191 0.005215 0.000197 0.007059 9 H -0.005806 -0.034290 0.368642 -0.035153 0.002205 0.001827 10 H 0.001827 0.002205 -0.035154 0.368642 -0.034290 -0.005806 11 H 0.007059 0.000197 0.005215 -0.053190 0.361728 -0.038390 12 H -0.050070 0.005863 -0.000116 0.005622 -0.049076 0.366955 13 H 0.000899 0.001629 -0.028745 0.356912 -0.037709 0.003490 14 H 0.003489 -0.037708 0.356910 -0.028744 0.001629 0.000899 15 C -0.027140 -0.005098 -0.008677 -0.016333 0.108682 -0.014279 16 C -0.014281 0.108685 -0.016331 -0.008676 -0.005100 -0.027139 17 C 0.002094 0.001062 0.000003 0.000003 0.001062 0.002094 18 H 0.001155 0.001566 0.000177 -0.002066 -0.025388 -0.000241 19 H -0.000241 -0.025386 -0.002066 0.000177 0.001567 0.001155 20 H 0.000173 -0.000104 0.000003 0.000003 -0.000104 0.000173 21 H -0.000027 0.000223 -0.000003 -0.000003 0.000223 -0.000026 22 O 0.002495 -0.000063 0.000172 0.000367 -0.020449 0.001622 23 O 0.001624 -0.020447 0.000367 0.000172 -0.000063 0.002496 7 8 9 10 11 12 1 C 0.366954 -0.038391 -0.005806 0.001827 0.007059 -0.050070 2 C -0.049074 0.361728 -0.034290 0.002205 0.000197 0.005863 3 C 0.005622 -0.053191 0.368642 -0.035154 0.005215 -0.000116 4 C -0.000116 0.005215 -0.035153 0.368642 -0.053190 0.005622 5 C 0.005863 0.000197 0.002205 -0.034290 0.361728 -0.049076 6 C -0.050069 0.007059 0.001827 -0.005806 -0.038390 0.366955 7 H 0.612028 -0.007911 -0.000064 -0.000002 -0.000146 -0.007056 8 H -0.007911 0.610156 -0.000542 -0.000109 -0.000003 -0.000146 9 H -0.000064 -0.000542 0.601473 -0.010679 -0.000109 -0.000002 10 H -0.000002 -0.000109 -0.010679 0.601472 -0.000542 -0.000064 11 H -0.000146 -0.000003 -0.000109 -0.000542 0.610152 -0.007911 12 H -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 0.612029 13 H 0.000016 -0.000165 0.004711 -0.043449 -0.001212 -0.000185 14 H -0.000185 -0.001211 -0.043449 0.004711 -0.000165 0.000016 15 C 0.000247 0.000944 0.000388 0.002107 -0.008927 0.000046 16 C 0.000046 -0.008925 0.002106 0.000388 0.000945 0.000247 17 C 0.000109 -0.000074 0.000000 0.000000 -0.000074 0.000109 18 H 0.000012 -0.000045 0.000014 -0.000275 0.000007 -0.000105 19 H -0.000105 0.000007 -0.000275 0.000014 -0.000045 0.000012 20 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 21 H 0.000087 0.000003 0.000000 0.000000 0.000003 0.000088 22 O -0.000013 -0.000014 -0.000001 -0.000024 0.000695 0.000455 23 O 0.000455 0.000694 -0.000024 -0.000001 -0.000014 -0.000013 13 14 15 16 17 18 1 C 0.000899 0.003489 -0.027140 -0.014281 0.002094 0.001155 2 C 0.001629 -0.037708 -0.005098 0.108685 0.001062 0.001566 3 C -0.028745 0.356910 -0.008677 -0.016331 0.000003 0.000177 4 C 0.356912 -0.028744 -0.016333 -0.008676 0.000003 -0.002066 5 C -0.037709 0.001629 0.108682 -0.005100 0.001062 -0.025388 6 C 0.003490 0.000899 -0.014279 -0.027139 0.002094 -0.000241 7 H 0.000016 -0.000185 0.000247 0.000046 0.000109 0.000012 8 H -0.000165 -0.001211 0.000944 -0.008925 -0.000074 -0.000045 9 H 0.004711 -0.043449 0.000388 0.002106 0.000000 0.000014 10 H -0.043449 0.004711 0.002107 0.000388 0.000000 -0.000275 11 H -0.001212 -0.000165 -0.008927 0.000945 -0.000074 0.000007 12 H -0.000185 0.000016 0.000046 0.000247 0.000109 -0.000105 13 H 0.625245 -0.011487 -0.005289 0.000464 -0.000011 0.007913 14 H -0.011487 0.625245 0.000464 -0.005287 -0.000011 -0.000511 15 C -0.005289 0.000464 4.925861 0.511370 -0.062512 0.363409 16 C 0.000464 -0.005287 0.511370 4.925853 -0.062512 -0.045551 17 C -0.000011 -0.000011 -0.062512 -0.062512 4.653405 0.005511 18 H 0.007913 -0.000511 0.363409 -0.045551 0.005511 0.566954 19 H -0.000510 0.007911 -0.045555 0.363412 0.005510 -0.000242 20 H 0.000001 0.000001 0.005052 0.005052 0.344918 0.000722 21 H -0.000001 -0.000001 0.005086 0.005087 0.370049 -0.000316 22 O 0.000142 -0.000004 0.232643 -0.040900 0.265677 -0.034864 23 O -0.000004 0.000142 -0.040897 0.232640 0.265665 0.002095 19 20 21 22 23 1 C -0.000241 0.000173 -0.000027 0.002495 0.001624 2 C -0.025386 -0.000104 0.000223 -0.000063 -0.020447 3 C -0.002066 0.000003 -0.000003 0.000172 0.000367 4 C 0.000177 0.000003 -0.000003 0.000367 0.000172 5 C 0.001567 -0.000104 0.000223 -0.020449 -0.000063 6 C 0.001155 0.000173 -0.000026 0.001622 0.002496 7 H -0.000105 0.000002 0.000087 -0.000013 0.000455 8 H 0.000007 0.000000 0.000003 -0.000014 0.000694 9 H -0.000275 0.000000 0.000000 -0.000001 -0.000024 10 H 0.000014 0.000000 0.000000 -0.000024 -0.000001 11 H -0.000045 0.000000 0.000003 0.000695 -0.000014 12 H 0.000012 0.000002 0.000088 0.000455 -0.000013 13 H -0.000510 0.000001 -0.000001 0.000142 -0.000004 14 H 0.007911 0.000001 -0.000001 -0.000004 0.000142 15 C -0.045555 0.005052 0.005086 0.232643 -0.040897 16 C 0.363412 0.005052 0.005087 -0.040900 0.232640 17 C 0.005510 0.344918 0.370049 0.265677 0.265665 18 H -0.000242 0.000722 -0.000316 -0.034864 0.002095 19 H 0.566958 0.000722 -0.000316 0.002095 -0.034865 20 H 0.000722 0.685975 -0.067638 -0.050481 -0.050474 21 H -0.000316 -0.067638 0.603045 -0.034074 -0.034074 22 O 0.002095 -0.050481 -0.034074 8.198886 -0.046028 23 O -0.034865 -0.050474 -0.034074 -0.046028 8.198899 Mulliken charges: 1 1 C -0.101582 2 C -0.147910 3 C -0.278292 4 C -0.278295 5 C -0.147910 6 C -0.101586 7 H 0.123302 8 H 0.124723 9 H 0.149027 10 H 0.149027 11 H 0.124728 12 H 0.123301 13 H 0.127345 14 H 0.127346 15 C 0.078407 16 C 0.078407 17 C 0.207920 18 H 0.160069 19 H 0.160066 20 H 0.126004 21 H 0.152583 22 O -0.478334 23 O -0.478346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021719 2 C -0.023186 3 C -0.001919 4 C -0.001923 5 C -0.023182 6 C 0.021716 15 C 0.238477 16 C 0.238473 17 C 0.486506 22 O -0.478334 23 O -0.478346 APT charges: 1 1 C -0.068047 2 C 0.096366 3 C 0.094287 4 C 0.094293 5 C 0.096334 6 C -0.068037 7 H 0.007991 8 H -0.023350 9 H -0.051915 10 H -0.051915 11 H -0.023341 12 H 0.007989 13 H -0.045912 14 H -0.045912 15 C 0.311529 16 C 0.311494 17 C 0.812953 18 H 0.010279 19 H 0.010268 20 H -0.128405 21 H -0.052724 22 O -0.647132 23 O -0.647093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060056 2 C 0.073016 3 C -0.003540 4 C -0.003534 5 C 0.072994 6 C -0.060048 15 C 0.321808 16 C 0.321762 17 C 0.631825 22 O -0.647132 23 O -0.647093 Electronic spatial extent (au): = 1485.1353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0002 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1439 XY= 0.0001 XZ= -2.8237 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= 0.0001 XZ= -2.8237 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7706 YYY= 0.0005 ZZZ= -0.9032 XYY= 4.0793 XXY= -0.0004 XXZ= 0.4501 XZZ= -11.0206 YZZ= -0.0007 YYZ= -2.8063 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8699 YYYY= -453.5154 ZZZZ= -374.8122 XXXY= 0.0024 XXXZ= -18.8587 YYYX= -0.0019 YYYZ= -0.0008 ZZZX= -10.3985 ZZZY= 0.0003 XXYY= -281.2161 XXZZ= -255.2197 YYZZ= -134.4985 XXYZ= 0.0006 YYXZ= -1.1863 ZZXY= 0.0003 N-N= 6.491503570156D+02 E-N=-2.463408584511D+03 KE= 4.958692538576D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026217 2 O -19.168138 29.026403 3 O -10.286018 15.888300 4 O -10.237378 15.880867 5 O -10.236771 15.892191 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891302 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102105 2.290452 13 O -1.006393 2.783783 14 O -0.830585 1.393776 15 O -0.761096 1.732920 16 O -0.735993 1.473513 17 O -0.729960 1.511908 18 O -0.641460 1.871404 19 O -0.607843 1.695503 20 O -0.606734 1.506347 21 O -0.585296 1.405904 22 O -0.528804 1.344199 23 O -0.500669 1.235672 24 O -0.494693 0.988536 25 O -0.470843 1.372474 26 O -0.453091 1.129647 27 O -0.451444 1.558083 28 O -0.439887 1.455800 29 O -0.408474 1.373780 30 O -0.397519 1.222887 31 O -0.388482 1.335010 32 O -0.379524 1.738352 33 O -0.362685 1.577407 34 O -0.351207 2.029918 35 O -0.345826 1.372090 36 O -0.328483 2.079933 37 O -0.322520 1.475194 38 O -0.317248 1.376120 39 O -0.274643 1.485799 40 O -0.196484 1.364483 41 O -0.190527 1.731189 42 V -0.004619 1.485927 43 V 0.015429 1.609474 44 V 0.081002 0.915255 45 V 0.109309 1.687718 46 V 0.112675 1.183840 47 V 0.119654 0.934092 48 V 0.130578 1.027814 49 V 0.133832 1.168474 50 V 0.145671 1.769705 51 V 0.154502 1.476354 52 V 0.169648 1.340558 53 V 0.171648 1.166167 54 V 0.175193 1.480504 55 V 0.180016 1.673651 56 V 0.197232 1.280057 57 V 0.203000 1.210221 58 V 0.212520 2.247546 59 V 0.242897 1.377357 60 V 0.243184 1.426381 61 V 0.247891 1.298388 62 V 0.305767 1.659873 63 V 0.317430 1.461583 64 V 0.328658 1.784588 65 V 0.375848 2.420445 66 V 0.435524 1.974865 67 V 0.470780 1.836092 68 V 0.482677 1.849450 69 V 0.487318 1.723635 70 V 0.505741 1.943804 71 V 0.530410 2.088336 72 V 0.534104 2.109399 73 V 0.546822 2.682731 74 V 0.570171 2.010550 75 V 0.573647 2.105110 76 V 0.582501 1.893020 77 V 0.582921 2.333142 78 V 0.605965 2.037543 79 V 0.626452 1.941508 80 V 0.646685 2.544752 81 V 0.651715 2.585732 82 V 0.680285 2.396466 83 V 0.691761 2.207360 84 V 0.725478 2.419988 85 V 0.738152 2.502939 86 V 0.747085 2.102163 87 V 0.763061 2.595513 88 V 0.804860 2.689969 89 V 0.813020 2.493304 90 V 0.824742 2.636347 91 V 0.835674 2.550323 92 V 0.847826 2.543940 93 V 0.849115 2.717494 94 V 0.859129 2.467435 95 V 0.866606 2.758942 96 V 0.882314 2.477191 97 V 0.888055 2.763391 98 V 0.891082 2.716571 99 V 0.897255 2.421024 100 V 0.904018 2.640363 101 V 0.919497 2.645937 102 V 0.950559 2.581708 103 V 0.962273 2.723198 104 V 0.973374 2.502521 105 V 0.985593 2.702041 106 V 1.011348 2.626727 107 V 1.053447 2.444039 108 V 1.076150 2.863334 109 V 1.120416 2.670431 110 V 1.129688 2.448646 111 V 1.140317 2.491328 112 V 1.148130 2.912234 113 V 1.199616 2.731643 114 V 1.202993 2.409970 115 V 1.251525 2.443007 116 V 1.289995 2.615594 117 V 1.314311 3.087557 118 V 1.329351 2.513826 119 V 1.399908 2.550915 120 V 1.415026 2.593781 121 V 1.441399 2.613871 122 V 1.462974 2.614753 123 V 1.486730 2.665766 124 V 1.533140 2.751287 125 V 1.563922 2.815502 126 V 1.584134 2.784677 127 V 1.628998 2.826436 128 V 1.644048 2.794697 129 V 1.679810 2.874998 130 V 1.732440 2.883949 131 V 1.746837 2.873337 132 V 1.759795 3.108736 133 V 1.792183 3.008110 134 V 1.857994 3.081145 135 V 1.870874 3.167682 136 V 1.893844 3.375131 137 V 1.898630 3.265931 138 V 1.944176 3.272804 139 V 1.961288 3.454027 140 V 1.963131 3.440117 141 V 1.988862 3.731133 142 V 2.013172 3.677476 143 V 2.015466 3.676547 144 V 2.023237 3.500501 145 V 2.059286 3.569055 146 V 2.077825 3.498391 147 V 2.098829 3.469729 148 V 2.113560 3.535498 149 V 2.181179 3.674533 150 V 2.183684 3.631476 151 V 2.237858 3.551353 152 V 2.261899 3.625819 153 V 2.278272 3.581077 154 V 2.279649 3.534013 155 V 2.316297 3.724535 156 V 2.318617 3.591505 157 V 2.372407 3.754128 158 V 2.414595 3.847206 159 V 2.448602 3.809403 160 V 2.459897 3.794911 161 V 2.464053 3.874367 162 V 2.482317 3.840116 163 V 2.510902 4.035258 164 V 2.550375 3.953467 165 V 2.590762 4.382733 166 V 2.633652 4.414833 167 V 2.648761 4.252939 168 V 2.674128 4.230543 169 V 2.691905 4.389536 170 V 2.701521 4.314789 171 V 2.754779 4.306906 172 V 2.767559 4.287506 173 V 2.803486 4.638588 174 V 2.888700 4.501847 175 V 2.896759 4.660125 176 V 2.943394 4.756897 177 V 3.132762 4.935402 178 V 3.137581 4.878477 179 V 4.011840 10.923804 180 V 4.124337 10.774017 181 V 4.127738 10.127321 182 V 4.223112 10.317841 183 V 4.288375 10.231880 184 V 4.360774 10.435679 185 V 4.379931 10.329939 186 V 4.448627 10.394588 187 V 4.509001 10.502695 188 V 4.603268 10.567501 189 V 4.870976 11.529760 Total kinetic energy from orbitals= 4.958692538576D+02 Exact polarizability: 113.355 -0.001 96.186 1.770 0.000 95.221 Approx polarizability: 162.472 -0.005 175.997 16.888 0.000 166.127 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 --- -520.9447 -6.4736 -4.5914 -4.4793 -0.0006 -0.0006 Low frequencies --- 0.0008 65.9019 111.2881 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1827897 6.7626353 5.4414087 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 -- -520.9447 65.8913 111.2874 Red. masses -- 7.0571 3.4205 2.2880 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5109 0.3413 1.2841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 3 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 4 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 5 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 6 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 7 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 8 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 9 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 10 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 11 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 12 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 13 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 14 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 15 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 18 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 19 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 21 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 22 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8483 162.6235 167.7286 Red. masses -- 4.4022 2.6032 4.6541 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 4 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 5 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 6 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 7 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 8 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 9 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 10 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 12 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 13 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 14 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 18 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 19 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 22 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5633 264.5762 391.1621 Red. masses -- 4.1725 4.1079 3.2721 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0750 0.7800 3.5599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 3 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 4 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 5 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 6 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 7 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 8 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 9 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 10 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 11 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 12 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 13 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 21 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5340 549.2879 582.5824 Red. masses -- 3.2825 5.4809 3.8359 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0240 0.0082 1.1322 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 0.12 0.03 0.02 2 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 -0.07 0.03 -0.04 3 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 -0.03 -0.01 0.00 4 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 0.03 -0.01 0.00 5 6 0.09 0.02 0.05 0.08 -0.06 -0.16 0.07 0.03 0.04 6 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 -0.12 0.03 -0.02 7 1 0.52 -0.08 0.21 -0.04 -0.02 0.31 0.28 0.00 0.09 8 1 0.04 0.00 0.02 0.09 -0.07 -0.09 -0.04 0.03 0.02 9 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 -0.06 -0.02 0.16 10 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 0.06 -0.02 -0.16 11 1 -0.04 0.00 -0.02 -0.09 -0.07 0.09 0.04 0.03 -0.02 12 1 -0.52 -0.08 -0.21 0.04 -0.02 -0.31 -0.28 0.00 -0.09 13 1 -0.13 -0.05 0.01 0.25 0.16 -0.18 -0.10 -0.03 0.01 14 1 0.13 -0.05 -0.01 -0.25 0.16 0.18 0.10 -0.03 -0.01 15 6 -0.12 0.01 -0.10 0.01 0.02 0.02 0.20 -0.01 0.22 16 6 0.12 0.01 0.10 -0.01 0.02 -0.02 -0.20 -0.01 -0.22 17 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 18 1 -0.05 0.05 -0.03 0.01 0.04 0.03 0.36 0.05 0.34 19 1 0.05 0.05 0.03 -0.01 0.04 -0.03 -0.36 0.05 -0.34 20 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 21 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 22 8 0.03 0.01 0.05 -0.02 0.01 -0.01 -0.04 -0.01 -0.09 23 8 -0.03 0.01 -0.05 0.02 0.01 0.01 0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 597.3812 700.9987 744.6251 Red. masses -- 5.4916 1.1696 6.5783 Frc consts -- 1.1547 0.3386 2.1490 IR Inten -- 2.4047 19.8489 1.5323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 3 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 4 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 6 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 7 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 8 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 9 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 10 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 11 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 12 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 13 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 14 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 15 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 16 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 18 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 19 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 21 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 22 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2015 817.5891 818.3839 Red. masses -- 1.1467 1.6043 1.5525 Frc consts -- 0.4123 0.6319 0.6126 IR Inten -- 15.4336 0.8923 26.6618 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 0.04 -0.08 -0.01 0.00 0.03 2 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 0.01 0.00 0.01 3 6 0.02 -0.02 0.03 -0.06 0.02 0.00 0.04 0.00 -0.01 4 6 0.02 0.02 0.03 0.06 0.02 0.00 -0.04 0.00 0.01 5 6 0.01 0.04 0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 6 6 0.04 0.00 0.02 0.07 0.04 0.08 0.01 0.00 -0.03 7 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 -0.14 0.05 0.00 8 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 0.02 0.00 0.02 9 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 0.07 0.02 -0.11 10 1 0.05 0.10 -0.20 0.10 0.01 -0.15 -0.07 0.02 0.11 11 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 -0.02 0.00 -0.02 12 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 0.14 0.05 0.00 13 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 0.06 0.02 0.00 14 1 -0.19 0.10 0.02 0.10 0.02 -0.04 -0.06 0.02 0.00 15 6 0.01 0.02 0.00 -0.02 -0.04 0.01 -0.12 -0.07 0.03 16 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.12 -0.07 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.38 -0.18 -0.33 0.01 -0.02 0.05 0.40 0.20 0.48 19 1 -0.38 0.18 -0.33 -0.01 -0.02 -0.05 -0.40 0.20 -0.48 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 0.00 0.01 0.00 -0.03 0.04 0.02 0.01 0.03 -0.01 23 8 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.01 0.03 0.01 19 20 21 A A A Frequencies -- 837.5983 849.3890 866.8071 Red. masses -- 1.9910 1.6200 3.8468 Frc consts -- 0.8230 0.6886 1.7029 IR Inten -- 0.6361 1.7947 11.9646 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 4 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 5 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 6 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 7 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 8 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 9 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 10 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 11 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 12 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 13 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 14 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 19 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8634 961.4652 961.7367 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6565 0.1780 0.7953 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.06 0.02 0.01 -0.12 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.01 0.10 0.00 3 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 0.07 -0.04 -0.01 4 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 5 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 6 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 0.12 -0.04 -0.03 7 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 0.53 -0.12 0.32 8 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.04 0.11 -0.11 9 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 10 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 11 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.05 0.11 0.11 12 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 -0.54 -0.12 -0.32 13 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 0.00 0.01 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.04 -0.01 -0.01 20 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1135 1008.1383 1016.8674 Red. masses -- 3.5431 1.7772 5.8233 Frc consts -- 1.9727 1.0642 3.5477 IR Inten -- 62.0266 6.3545 2.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 2 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 3 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 4 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 5 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 6 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 7 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 8 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 9 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 10 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 11 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 12 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 13 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 14 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 15 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 16 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 17 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 18 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 19 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 20 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 22 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9482 1051.8562 1072.3342 Red. masses -- 2.8536 2.0157 1.8905 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6132 5.3960 82.6413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 0.04 -0.01 0.01 3 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 4 6 -0.03 0.15 0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 5 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 6 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 7 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 8 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 9 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 10 1 -0.04 0.18 0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 11 1 -0.19 -0.16 0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 12 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 13 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 14 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 15 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 16 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 17 6 0.03 0.00 -0.02 0.00 -0.01 0.00 0.14 0.00 -0.01 18 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 19 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 20 1 0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 -0.11 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 22 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 23 8 0.01 0.02 -0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.1620 1111.3742 1163.9768 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0754 1.2707 1.2020 IR Inten -- 1.4154 4.7897 9.4636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 7 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 9 1 -0.01 0.03 0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 10 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 11 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 12 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 13 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 14 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 15 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 16 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 18 1 0.60 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 19 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 20 1 0.00 -0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 21 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 22 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6544 1191.3306 1198.8156 Red. masses -- 1.1799 1.1627 1.9751 Frc consts -- 0.9806 0.9723 1.6724 IR Inten -- 65.6173 0.0072 235.2383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 2 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 6 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 7 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 8 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 9 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 10 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 11 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 12 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 13 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 14 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 15 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 18 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.36 -0.35 -0.20 19 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.36 0.35 -0.20 20 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 21 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5874 1233.9266 1290.5948 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3216 4.8191 3.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 4 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 5 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 7 1 0.00 0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 9 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 10 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 11 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 12 1 0.00 0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 13 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 14 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 15 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 19 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 20 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1304.9977 1324.0198 1370.2919 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5255 9.8526 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 4 6 0.00 0.00 -0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 5 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 6 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 7 1 0.00 0.01 0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 8 1 0.00 0.00 0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 9 1 -0.02 -0.06 0.03 -0.13 -0.27 0.14 -0.13 -0.29 0.13 10 1 0.02 -0.06 -0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 11 1 0.00 0.00 -0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 12 1 0.00 0.01 -0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 13 1 0.00 0.07 0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 14 1 0.00 0.07 -0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 15 6 -0.06 0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.36 -0.46 -0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 19 1 -0.36 -0.46 0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 20 1 0.00 0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1434 1459.6177 1461.2480 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5775 IR Inten -- 2.7882 5.4380 58.7143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.09 0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 3 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 4 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 0.06 -0.05 6 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 7 1 0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 8 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 9 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 10 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 11 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 12 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 13 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 14 1 -0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 15 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 18 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 20 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 21 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5682 1518.1595 1539.0051 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.6973 0.8049 9.8793 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 3 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 4 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 5 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 6 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 7 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 8 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 9 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 10 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 11 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 12 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 13 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 19 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 20 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9750 1573.4555 1613.1499 Red. masses -- 2.6888 1.2357 3.8025 Frc consts -- 3.8998 1.8025 5.8301 IR Inten -- 18.6456 1.1820 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.21 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 4 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 5 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 6 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 7 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 8 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 9 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 10 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 12 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 13 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 14 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 15 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 16 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 17 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 18 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 19 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 20 1 -0.23 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 21 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6724 3016.5024 3032.3303 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7450 IR Inten -- 203.6956 36.2127 76.5058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 4 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 10 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4219 3058.2872 3111.5020 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7222 54.7726 40.9617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 4 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.36 0.13 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 10 1 0.36 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 14 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3548 3163.3315 3182.8117 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0126 2.4051 29.6766 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 6 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 7 1 -0.13 -0.16 0.24 -0.08 -0.10 0.16 -0.26 -0.31 0.49 8 1 0.08 0.62 0.03 0.09 0.66 0.03 -0.04 -0.31 -0.02 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 0.04 -0.31 0.02 12 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 0.26 -0.31 -0.49 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6444 3240.2237 3259.6071 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2836 0.3589 8.2296 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.21 -0.43 0.51 0.20 0.44 -0.51 19 1 0.00 0.00 0.00 0.21 -0.43 -0.52 0.20 -0.44 -0.51 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.869641806.395481945.90957 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00001 Z 0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95346 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.3 (Joules/Mol) 121.38798 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 160.12 189.70 233.98 241.32 (Kelvin) 334.61 380.67 562.79 759.00 790.30 838.21 859.50 1008.58 1071.35 1123.97 1176.33 1177.47 1205.12 1222.08 1247.14 1332.11 1383.33 1383.72 1398.65 1450.48 1463.04 1474.67 1513.38 1542.85 1554.11 1599.02 1674.70 1708.77 1714.06 1724.83 1744.64 1775.34 1856.88 1877.60 1904.97 1971.54 2021.69 2100.06 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.37 4340.07 4362.84 4364.41 4400.19 4476.75 4547.04 4551.32 4579.35 4602.13 4661.95 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158439 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.097 Vibration 1 0.597 1.971 4.272 Vibration 2 0.607 1.940 3.246 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132772D-72 -72.876893 -167.805248 Total V=0 0.126184D+17 16.101006 37.073935 Vib (Bot) 0.279195D-86 -86.554092 -199.298162 Vib (Bot) 1 0.313174D+01 0.495786 1.141589 Vib (Bot) 2 0.183988D+01 0.264789 0.609700 Vib (Bot) 3 0.154549D+01 0.189066 0.435341 Vib (Bot) 4 0.124214D+01 0.094171 0.216836 Vib (Bot) 5 0.120239D+01 0.080044 0.184307 Vib (Bot) 6 0.845948D+00 -0.072656 -0.167297 Vib (Bot) 7 0.732460D+00 -0.135216 -0.311347 Vib (Bot) 8 0.458587D+00 -0.338579 -0.779606 Vib (Bot) 9 0.303859D+00 -0.517328 -1.191191 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252124 Vib (Bot) 11 0.260886D+00 -0.583548 -1.343670 Vib (Bot) 12 0.250630D+00 -0.600966 -1.383776 Vib (V=0) 0.265342D+03 2.423807 5.581021 Vib (V=0) 1 0.367140D+01 0.564832 1.300574 Vib (V=0) 2 0.240661D+01 0.381406 0.878219 Vib (V=0) 3 0.212436D+01 0.327228 0.753470 Vib (V=0) 4 0.183900D+01 0.264581 0.609220 Vib (V=0) 5 0.180220D+01 0.255804 0.589009 Vib (V=0) 6 0.148266D+01 0.171043 0.393841 Vib (V=0) 7 0.138685D+01 0.142029 0.327033 Vib (V=0) 8 0.117846D+01 0.071313 0.164205 Vib (V=0) 9 0.108509D+01 0.035466 0.081663 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645089D+06 5.809620 13.377143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001415 0.000001507 -0.000000782 2 6 0.000002548 -0.000000459 0.000000992 3 6 -0.000000459 0.000001288 -0.000000766 4 6 0.000001245 -0.000000475 -0.000000325 5 6 -0.000001525 -0.000000027 -0.000004085 6 6 0.000002336 -0.000001146 0.000002212 7 1 0.000001637 -0.000000181 0.000000422 8 1 -0.000000983 0.000000127 -0.000001987 9 1 0.000000031 0.000000128 -0.000002027 10 1 -0.000000323 -0.000000106 -0.000001446 11 1 0.000001721 0.000000188 -0.000000075 12 1 0.000002227 -0.000000265 0.000000586 13 1 -0.000000565 -0.000000012 -0.000001244 14 1 -0.000001333 -0.000000047 -0.000000956 15 6 -0.000010221 0.000004991 0.000012288 16 6 -0.000006219 -0.000007007 0.000007821 17 6 0.000010901 -0.000015791 -0.000005351 18 1 -0.000005402 -0.000000701 -0.000001498 19 1 0.000000337 -0.000000726 0.000001890 20 1 0.000000687 -0.000001618 0.000003574 21 1 0.000002912 0.000001238 0.000000537 22 8 0.000008153 0.000013329 -0.000004149 23 8 -0.000006291 0.000005768 -0.000005630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015791 RMS 0.000004389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012406 RMS 0.000002317 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04633 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19477 Eigenvalues --- 0.24539 0.25586 0.26774 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40580 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D76 1 0.56945 0.56942 0.17309 -0.17307 -0.15256 D73 D47 D1 D38 D11 1 0.15254 0.12040 -0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 77.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009511 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34829 0.00000 0.00000 0.00003 0.00003 4.34832 R7 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R8 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R9 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 4.34824 0.00000 0.00000 0.00008 0.00008 4.34833 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61424 0.00001 0.00000 0.00001 0.00001 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63217 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R22 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R23 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R24 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 R25 2.68443 -0.00001 0.00000 -0.00004 -0.00004 2.68440 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A5 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A6 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A9 1.73631 0.00000 0.00000 -0.00005 -0.00005 1.73626 A10 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A11 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A12 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A13 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A14 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A15 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A16 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A19 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A20 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A21 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A22 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A23 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A24 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A25 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A26 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A27 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A28 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A31 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A32 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A33 1.78477 0.00000 0.00000 0.00007 0.00007 1.78483 A34 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22089 A35 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A36 2.03267 0.00000 0.00000 -0.00002 -0.00002 2.03264 A37 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A38 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A39 1.78479 0.00000 0.00000 0.00005 0.00005 1.78483 A40 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A41 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A44 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A45 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A46 1.91224 0.00000 0.00000 -0.00003 -0.00003 1.91220 A47 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.87256 0.00001 0.00000 0.00004 0.00004 1.87260 A49 1.84721 -0.00001 0.00000 0.00001 0.00001 1.84721 A50 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 D1 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D2 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98724 D3 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D4 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81018 D5 -0.09526 0.00000 0.00000 0.00006 0.00006 -0.09520 D6 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 2.89293 0.00000 0.00000 0.00006 0.00006 2.89298 D9 -2.89300 0.00000 0.00000 0.00001 0.00001 -2.89298 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.55046 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D12 1.55810 0.00000 0.00000 -0.00001 -0.00001 1.55809 D13 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D14 3.00540 0.00000 0.00000 -0.00006 -0.00006 3.00534 D15 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D16 0.83045 0.00000 0.00000 -0.00006 -0.00006 0.83039 D17 1.21342 0.00000 0.00000 0.00001 0.00001 1.21342 D18 -2.96121 0.00000 0.00000 0.00001 0.00001 -2.96120 D19 -0.96154 0.00000 0.00000 0.00001 0.00001 -0.96153 D20 0.99660 0.00000 0.00000 -0.00009 -0.00009 0.99651 D21 -3.03976 0.00000 0.00000 -0.00010 -0.00010 -3.03987 D22 -1.00132 0.00000 0.00000 -0.00013 -0.00013 -1.00145 D23 -1.12697 0.00000 0.00000 -0.00009 -0.00009 -1.12706 D24 1.11985 0.00000 0.00000 -0.00010 -0.00010 1.11975 D25 -3.12489 0.00000 0.00000 -0.00013 -0.00013 -3.12502 D26 3.11074 0.00000 0.00000 -0.00008 -0.00008 3.11066 D27 -0.92563 0.00000 0.00000 -0.00009 -0.00009 -0.92572 D28 1.11282 0.00000 0.00000 -0.00012 -0.00012 1.11270 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 2.09730 0.00000 0.00000 0.00002 0.00002 2.09732 D31 -2.16734 0.00000 0.00000 0.00002 0.00002 -2.16732 D32 -2.09734 0.00000 0.00000 0.00002 0.00002 -2.09732 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D35 2.16729 0.00000 0.00000 0.00002 0.00002 2.16732 D36 -2.01856 0.00000 0.00000 0.00002 0.00002 -2.01855 D37 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D38 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55048 D39 -3.00529 0.00000 0.00000 -0.00005 -0.00005 -3.00534 D40 -1.21341 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D41 -1.55809 0.00000 0.00000 0.00000 0.00000 -1.55809 D42 1.16933 0.00000 0.00000 -0.00005 -0.00005 1.16928 D43 2.96120 0.00000 0.00000 -0.00001 -0.00001 2.96120 D44 2.72542 0.00000 0.00000 0.00000 0.00000 2.72542 D45 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D46 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D47 -0.58092 0.00000 0.00000 -0.00004 -0.00004 -0.58096 D48 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D49 2.98723 0.00000 0.00000 0.00002 0.00002 2.98724 D50 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D51 1.15238 0.00000 0.00000 -0.00003 -0.00003 1.15234 D52 -1.73966 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D53 1.12714 0.00000 0.00000 -0.00008 -0.00008 1.12706 D54 -1.11970 0.00000 0.00000 -0.00005 -0.00005 -1.11975 D55 3.12505 0.00000 0.00000 -0.00004 -0.00004 3.12502 D56 -0.99643 0.00000 0.00000 -0.00008 -0.00008 -0.99651 D57 3.03991 0.00000 0.00000 -0.00005 -0.00005 3.03987 D58 1.00148 0.00000 0.00000 -0.00003 -0.00003 1.00145 D59 -3.11057 0.00000 0.00000 -0.00009 -0.00009 -3.11066 D60 0.92578 0.00000 0.00000 -0.00006 -0.00006 0.92572 D61 -1.11266 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D62 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D63 -1.77300 0.00000 0.00000 0.00015 0.00015 -1.77285 D64 1.91778 0.00000 0.00000 0.00016 0.00016 1.91794 D65 1.77275 0.00000 0.00000 0.00010 0.00010 1.77285 D66 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D67 -2.59256 0.00000 0.00000 0.00016 0.00016 -2.59239 D68 -1.91796 0.00000 0.00000 0.00002 0.00002 -1.91794 D69 2.59233 0.00000 0.00000 0.00007 0.00007 2.59239 D70 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D71 -2.16078 0.00000 0.00000 0.00012 0.00012 -2.16065 D72 -0.18732 0.00000 0.00000 0.00015 0.00015 -0.18717 D73 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D74 2.16089 0.00000 0.00000 -0.00024 -0.00024 2.16065 D75 0.18743 0.00000 0.00000 -0.00027 -0.00027 0.18717 D76 -2.47148 0.00000 0.00000 -0.00026 -0.00026 -2.47174 D77 -1.78292 0.00000 0.00000 -0.00033 -0.00033 -1.78325 D78 2.37633 0.00000 0.00000 -0.00029 -0.00029 2.37604 D79 0.30175 0.00000 0.00000 -0.00031 -0.00031 0.30144 D80 1.78287 0.00000 0.00000 0.00038 0.00038 1.78325 D81 -2.37640 0.00000 0.00000 0.00036 0.00036 -2.37603 D82 -0.30180 0.00000 0.00000 0.00036 0.00036 -0.30144 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-3.452815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(5,15) 2.301 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1307 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.669 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9997 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.3148 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9484 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.1917 -DE/DX = 0.0 ! ! A9 A(8,2,16) 99.4832 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8253 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.0578 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.165 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.1841 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.9629 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.3239 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8253 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1842 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.9627 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0585 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.1645 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3238 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6693 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9493 -DE/DX = 0.0 ! ! A24 A(4,5,15) 94.1904 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.0005 -DE/DX = 0.0 ! ! A26 A(6,5,15) 97.3161 -DE/DX = 0.0 ! ! A27 A(11,5,15) 99.4782 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5414 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7622 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1306 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.0509 -DE/DX = 0.0 ! ! A32 A(5,15,18) 88.5809 -DE/DX = 0.0 ! ! A33 A(5,15,22) 102.2596 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.2495 -DE/DX = 0.0 ! ! A35 A(16,15,22) 108.95 -DE/DX = 0.0 ! ! A36 A(18,15,22) 116.4632 -DE/DX = 0.0 ! ! A37 A(2,16,15) 107.0504 -DE/DX = 0.0 ! ! A38 A(2,16,19) 88.5843 -DE/DX = 0.0 ! ! A39 A(2,16,23) 102.2608 -DE/DX = 0.0 ! ! A40 A(15,16,19) 127.2474 -DE/DX = 0.0 ! ! A41 A(15,16,23) 108.95 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4631 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.5843 -DE/DX = 0.0 ! ! A44 A(20,17,22) 109.8904 -DE/DX = 0.0 ! ! A45 A(20,17,23) 109.8908 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.563 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.5604 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.2898 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8371 -DE/DX = 0.0 ! ! A50 A(16,23,17) 105.8356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2883 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1571 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -66.0232 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -161.0124 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.4579 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 99.6761 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0031 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.7525 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.7564 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5392 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 89.2723 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.1548 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.1966 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -66.9918 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 47.581 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.5236 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -169.6648 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.092 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.101 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.1656 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.3712 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -64.5706 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 64.1628 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -179.0428 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 178.2321 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -53.0345 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 63.7599 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0016 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1664 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.1792 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.1686 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0006 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.6538 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.1768 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.6552 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0008 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 31.5403 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -172.1901 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -69.5233 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -89.2719 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 66.9977 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 169.6645 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 156.1553 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -47.5751 -DE/DX = 0.0 ! ! D46 D(13,4,5,15) 55.0917 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.2845 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 161.0139 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 171.1554 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 5.4538 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 66.0264 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -99.6753 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 64.5806 -DE/DX = 0.0 ! ! D54 D(4,5,15,18) -64.1539 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 179.0524 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -57.0913 -DE/DX = 0.0 ! ! D57 D(6,5,15,18) 174.1742 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 57.3806 -DE/DX = 0.0 ! ! D59 D(11,5,15,16) -178.2223 -DE/DX = 0.0 ! ! D60 D(11,5,15,18) 53.0432 -DE/DX = 0.0 ! ! D61 D(11,5,15,22) -63.7505 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) -0.0055 -DE/DX = 0.0 ! ! D63 D(5,15,16,19) -101.5851 -DE/DX = 0.0 ! ! D64 D(5,15,16,23) 109.8809 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 101.5709 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0087 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -148.5427 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -109.8909 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 148.5295 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0044 -DE/DX = 0.0 ! ! D71 D(5,15,22,17) -123.8033 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) -10.7325 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 141.6164 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 123.8099 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) 10.7391 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -141.6053 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -102.1537 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 136.1534 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) 17.2891 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 102.1509 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -136.1577 -DE/DX = 0.0 ! ! 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THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 31 minutes 55.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 15 18:40:21 2017.