Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025897/Gau-19493.inp" -scrdir="/home/scan-user-1/run/10025897/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19494. 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 8-Feb-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3599369.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connec tivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.34056 0.0774 0. C 0.34035 1.48373 0.00043 C -0.589 2.13498 0.80422 C -0.58865 -0.57465 0.80336 H 0.93531 -0.4674 -0.72625 H 0.9349 2.02915 -0.72553 H -0.74871 3.2088 0.71158 H -0.74768 -1.64854 0.71028 C -0.97974 0.00922 2.13696 H -1.9711 -0.38084 2.44363 H -0.26104 -0.36272 2.8969 C -0.9799 1.55018 2.13747 H -0.26121 1.92178 2.8976 H -1.97131 1.93984 2.44445 C -4.04433 0.77996 1.06188 H -5.08628 0.77995 0.71494 H -3.90137 0.77972 2.1501 O -3.38042 1.94517 0.50431 O -3.38023 -0.38488 0.50376 C -2.31131 1.48086 -0.29331 H -2.05118 2.19717 -1.04924 C -2.31114 0.08 -0.29362 H -2.05088 -0.63593 -1.0499 Add virtual bond connecting atoms H17 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H17 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms C20 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C4 Dist= 4.05D+00. The following ModRedundant input section has been read: B 3 20 F B 4 22 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,20) 2.1445 frozen, calculate D2E/DX2 analyt! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,22) 2.1445 frozen, calculate D2E/DX2 analyt! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.2713 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4009 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9433 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1482 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1542 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9425 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1485 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1546 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6874 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1871 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 95.6275 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.8046 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 98.0117 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 97.2418 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6836 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.1859 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 95.6272 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.7998 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 98.0444 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 97.2338 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.9046 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.9312 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8076 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7649 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5897 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5656 calculate D2E/DX2 analytically ! ! A25 A(9,10,17) 122.9858 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8074 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.9308 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.9048 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.5661 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5896 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7649 calculate D2E/DX2 analytically ! ! A32 A(12,14,17) 122.9959 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 115.8998 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 108.2058 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.2059 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.7398 calculate D2E/DX2 analytically ! ! A37 A(17,15,19) 108.7404 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 106.6728 calculate D2E/DX2 analytically ! ! A39 A(10,17,14) 61.4468 calculate D2E/DX2 analytically ! ! A40 A(10,17,15) 103.8235 calculate D2E/DX2 analytically ! ! A41 A(14,17,15) 103.8326 calculate D2E/DX2 analytically ! ! A42 A(15,18,20) 107.4021 calculate D2E/DX2 analytically ! ! A43 A(15,19,22) 107.4025 calculate D2E/DX2 analytically ! ! A44 A(3,20,18) 102.6293 calculate D2E/DX2 analytically ! ! A45 A(3,20,21) 87.8359 calculate D2E/DX2 analytically ! ! A46 A(3,20,22) 107.761 calculate D2E/DX2 analytically ! ! A47 A(18,20,21) 111.2087 calculate D2E/DX2 analytically ! ! A48 A(18,20,22) 109.2061 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 131.8466 calculate D2E/DX2 analytically ! ! A50 A(4,22,19) 102.6335 calculate D2E/DX2 analytically ! ! A51 A(4,22,20) 107.773 calculate D2E/DX2 analytically ! ! A52 A(4,22,23) 87.8252 calculate D2E/DX2 analytically ! ! A53 A(19,22,20) 109.2034 calculate D2E/DX2 analytically ! ! A54 A(19,22,23) 111.2085 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 131.8466 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0029 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.1637 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.1703 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0038 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.2812 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.2966 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 66.4563 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.7823 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 154.6399 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -103.6073 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.2553 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.2948 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -66.4679 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.8074 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -154.6425 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 103.5948 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.6259 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.5668 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5436 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.554 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.2534 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.6362 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 67.2263 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -171.581 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -56.6915 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,18) 173.4695 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -75.2746 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 58.2703 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,18) -64.4067 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) 46.8491 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) -179.606 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,18) 52.0135 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 163.2694 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -63.1857 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.5384 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -87.5719 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.6205 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.6675 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.2222 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.5854 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 56.6918 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 171.5815 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -67.2261 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,19) -173.4593 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -58.2564 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 75.2873 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,19) 64.4143 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) 179.6172 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) -46.8392 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,19) -52.0061 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 63.1967 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -163.2596 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,17) -98.6562 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,17) 145.0833 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,17) 26.5431 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.0035 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -120.2552 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.543 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.5359 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2054 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0036 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.2625 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0038 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.198 calculate D2E/DX2 analytically ! ! D65 D(9,10,17,14) -29.1231 calculate D2E/DX2 analytically ! ! D66 D(9,10,17,15) 69.2962 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,17) 98.6432 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,17) -26.556 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,17) -145.0966 calculate D2E/DX2 analytically ! ! D70 D(12,14,17,10) 29.1295 calculate D2E/DX2 analytically ! ! D71 D(12,14,17,15) -69.2745 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,10) 148.2483 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,14) -148.2613 calculate D2E/DX2 analytically ! ! D74 D(18,15,17,10) -89.6455 calculate D2E/DX2 analytically ! ! D75 D(18,15,17,14) -26.155 calculate D2E/DX2 analytically ! ! D76 D(19,15,17,10) 26.1415 calculate D2E/DX2 analytically ! ! D77 D(19,15,17,14) 89.6319 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,20) -119.499 calculate D2E/DX2 analytically ! ! D79 D(17,15,18,20) 113.8358 calculate D2E/DX2 analytically ! ! D80 D(19,15,18,20) -3.2781 calculate D2E/DX2 analytically ! ! D81 D(16,15,19,22) 119.5008 calculate D2E/DX2 analytically ! ! D82 D(17,15,19,22) -113.8336 calculate D2E/DX2 analytically ! ! D83 D(18,15,19,22) 3.2799 calculate D2E/DX2 analytically ! ! D84 D(15,18,20,3) -112.0774 calculate D2E/DX2 analytically ! ! D85 D(15,18,20,21) 155.3183 calculate D2E/DX2 analytically ! ! D86 D(15,18,20,22) 2.0703 calculate D2E/DX2 analytically ! ! D87 D(15,19,22,4) 112.0872 calculate D2E/DX2 analytically ! ! D88 D(15,19,22,20) -2.075 calculate D2E/DX2 analytically ! ! D89 D(15,19,22,23) -155.3187 calculate D2E/DX2 analytically ! ! D90 D(3,20,22,4) -0.0065 calculate D2E/DX2 analytically ! ! D91 D(3,20,22,19) 110.778 calculate D2E/DX2 analytically ! ! D92 D(3,20,22,23) -103.5142 calculate D2E/DX2 analytically ! ! D93 D(18,20,22,4) -110.7815 calculate D2E/DX2 analytically ! ! D94 D(18,20,22,19) 0.003 calculate D2E/DX2 analytically ! ! D95 D(18,20,22,23) 145.7108 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,4) 103.5047 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,19) -145.7108 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) -0.003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340557 0.077399 0.000000 2 6 0 0.340350 1.483728 0.000428 3 6 0 -0.589001 2.134984 0.804220 4 6 0 -0.588652 -0.574649 0.803357 5 1 0 0.935313 -0.467396 -0.726252 6 1 0 0.934897 2.029145 -0.725530 7 1 0 -0.748715 3.208797 0.711581 8 1 0 -0.747685 -1.648541 0.710284 9 6 0 -0.979745 0.009218 2.136964 10 1 0 -1.971102 -0.380842 2.443634 11 1 0 -0.261039 -0.362725 2.896901 12 6 0 -0.979896 1.550181 2.137465 13 1 0 -0.261213 1.921780 2.897595 14 1 0 -1.971309 1.939844 2.444450 15 6 0 -4.044327 0.779958 1.061878 16 1 0 -5.086276 0.779952 0.714943 17 1 0 -3.901375 0.779721 2.150096 18 8 0 -3.380420 1.945174 0.504305 19 8 0 -3.380226 -0.384878 0.503759 20 6 0 -2.311307 1.480857 -0.293306 21 1 0 -2.051176 2.197173 -1.049245 22 6 0 -2.311141 0.079995 -0.293619 23 1 0 -2.050876 -0.635935 -1.049904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406329 0.000000 3 C 2.396769 1.390651 0.000000 4 C 1.390676 2.396801 2.709633 0.000000 5 H 1.085347 2.165394 3.382050 2.161869 0.000000 6 H 2.165397 1.085348 2.161852 3.382076 2.496541 7 H 3.390946 2.160478 1.089571 3.787942 4.291586 8 H 2.160473 3.390992 3.788016 1.089586 2.508231 9 C 2.512859 2.912322 2.539246 1.507436 3.477444 10 H 3.394864 3.845606 3.305641 2.153889 4.301502 11 H 2.991264 3.487207 3.274969 2.129594 3.816995 12 C 2.912291 2.512846 1.507427 2.539256 3.992433 13 H 3.487108 2.991211 2.129582 3.274936 4.502455 14 H 3.845616 3.394857 2.153882 3.305692 4.929159 15 C 4.566003 4.565891 3.720452 3.720683 5.436002 16 H 5.518627 5.518524 4.697826 4.698019 6.316047 17 H 4.807302 4.807175 3.823603 3.823893 5.763873 18 O 4.193874 3.782982 2.813894 3.772653 5.095127 19 O 3.783081 4.193771 3.772389 2.814011 4.488164 20 C 3.014648 2.667878 2.144477 2.897467 3.810994 21 H 3.363740 2.707437 2.361600 3.640619 4.015392 22 C 2.667906 3.014521 2.897239 2.144501 3.320583 23 H 2.707415 3.363648 3.640446 2.361447 3.008402 6 7 8 9 10 6 H 0.000000 7 H 2.508270 0.000000 8 H 4.291622 4.857338 0.000000 9 C 3.992472 3.510327 2.199416 0.000000 10 H 4.929145 4.168902 2.471500 1.108595 0.000000 11 H 4.502589 4.215355 2.582913 1.110128 1.769207 12 C 3.477439 2.199454 3.510355 1.540963 2.192049 13 H 3.816968 2.583162 4.215231 2.180078 2.903768 14 H 4.301486 2.471399 4.169064 2.192046 2.320686 15 C 5.435804 4.108896 4.109632 3.337890 2.748630 16 H 6.315851 4.971291 4.972019 4.413589 3.747015 17 H 5.763663 4.231903 4.232644 3.021551 2.271349 18 O 4.487929 2.926701 4.459653 3.489519 3.340288 19 O 5.094992 4.458984 2.927417 2.930014 2.397658 20 C 3.320433 2.537177 3.639401 3.137673 3.327537 21 H 3.008265 2.412529 4.425443 4.010865 4.341978 22 C 3.810839 3.638819 2.537726 2.772248 2.796525 23 H 4.015309 4.424976 2.412870 3.423401 3.503747 11 12 13 14 15 11 H 0.000000 12 C 2.180071 0.000000 13 H 2.284505 1.110130 0.000000 14 H 2.903715 1.108592 1.769207 0.000000 15 C 4.357327 3.337794 4.357243 2.748499 0.000000 16 H 5.417524 4.413522 5.417469 3.746941 1.098190 17 H 3.887795 3.021392 3.887651 2.271054 1.097567 18 O 4.558668 2.930144 3.931646 2.397871 1.452373 19 O 3.931532 3.489274 4.558439 3.340009 1.452367 20 C 4.216612 2.772383 3.818265 2.796708 2.308926 21 H 5.032866 3.423647 4.342506 3.504069 3.230788 22 C 3.818159 3.137488 4.216423 3.327393 2.308951 23 H 4.342284 4.010664 5.032648 4.341829 3.230824 16 17 18 19 20 16 H 0.000000 17 H 1.861090 0.000000 18 O 2.076549 2.082859 0.000000 19 O 2.076544 2.082862 2.330052 0.000000 20 C 3.034516 2.998353 1.412365 2.293222 0.000000 21 H 3.785856 3.958306 2.060075 3.293202 1.073415 22 C 3.034553 2.998367 2.293236 1.412396 1.400862 23 H 3.785905 3.958337 3.293232 2.060114 2.262979 21 22 23 21 H 0.000000 22 C 2.262962 0.000000 23 H 2.833108 1.073434 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023541 -0.702764 -0.702773 2 6 0 2.023334 0.703565 -0.702345 3 6 0 1.093983 1.354821 0.101447 4 6 0 1.094332 -1.354812 0.100584 5 1 0 2.618297 -1.247559 -1.429025 6 1 0 2.617881 1.248982 -1.428303 7 1 0 0.934269 2.428634 0.008808 8 1 0 0.935299 -2.428704 0.007511 9 6 0 0.703239 -0.770945 1.434191 10 1 0 -0.288118 -1.161005 1.740861 11 1 0 1.421945 -1.142888 2.194128 12 6 0 0.703088 0.770018 1.434692 13 1 0 1.421771 1.141617 2.194822 14 1 0 -0.288325 1.159681 1.741677 15 6 0 -2.361343 -0.000205 0.359105 16 1 0 -3.403292 -0.000211 0.012170 17 1 0 -2.218391 -0.000442 1.447323 18 8 0 -1.697436 1.165011 -0.198468 19 8 0 -1.697242 -1.165041 -0.199014 20 6 0 -0.628323 0.700694 -0.996079 21 1 0 -0.368192 1.417010 -1.752018 22 6 0 -0.628157 -0.700168 -0.996392 23 1 0 -0.367892 -1.416098 -1.752677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000246 1.0978027 1.0231853 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823938486912 -1.328031536710 -1.328048526632 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.823938486912 -1.328031536710 -1.328048526632 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.823938486912 -1.328031536710 -1.328048526632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823938486912 -1.328031536710 -1.328048526632 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823547325844 1.329545126027 -1.327239723847 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 3.823547325844 1.329545126027 -1.327239723847 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 3.823547325844 1.329545126027 -1.327239723847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823547325844 1.329545126027 -1.327239723847 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067328460189 2.560240616515 0.191707023957 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.067328460189 2.560240616515 0.191707023957 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.067328460189 2.560240616515 0.191707023957 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067328460189 2.560240616515 0.191707023957 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.067987951024 -2.560223674118 0.190076190305 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 2.067987951024 -2.560223674118 0.190076190305 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 2.067987951024 -2.560223674118 0.190076190305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.067987951024 -2.560223674118 0.190076190305 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.947864438061 -2.357544890452 -2.700465910092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.947864438061 -2.357544890452 -2.700465910092 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.947078333720 2.360233879072 -2.699101527824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.947078333720 2.360233879072 -2.699101527824 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.765512749948 4.589453105837 0.016644684733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.765512749948 4.589453105837 0.016644684733 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.767459125585 -4.589585449030 0.014193709939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.767459125585 -4.589585449030 0.014193709939 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.328929293617 -1.456874942684 2.710228189204 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.328929293617 -1.456874942684 2.710228189204 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.328929293617 -1.456874942684 2.710228189204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.328929293617 -1.456874942684 2.710228189204 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.544463939697 -2.193981509449 3.289750502376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.544463939697 -2.193981509449 3.289750502376 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.687086800442 -2.159745355984 4.146300997451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.687086800442 -2.159745355984 4.146300997451 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.328643958384 1.455123108227 2.711174941997 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.328643958384 1.455123108227 2.711174941997 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.328643958384 1.455123108227 2.711174941997 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.328643958384 1.455123108227 2.711174941997 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.686758007979 2.157343443226 4.147612467387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.686758007979 2.157343443226 4.147612467387 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.544855092807 2.191479470975 3.291292518900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.544855092807 2.191479470975 3.291292518900 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.462291391445 -0.000387396349 0.678610079904 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.462291391445 -0.000387396349 0.678610079904 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.462291391445 -0.000387396349 0.678610079904 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.462291391445 -0.000387396349 0.678610079904 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -6.431289645879 -0.000398725637 0.022997943992 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -6.431289645879 -0.000398725637 0.022997943992 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -4.192151261299 -0.000835262687 2.735044072781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -4.192151261299 -0.000835262687 2.735044072781 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.207688973597 2.201551723529 -0.375050189187 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 O18 Shell 50 SP 3 bf 127 - 130 -3.207688973597 2.201551723529 -0.375050189187 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 O18 Shell 51 SP 1 bf 131 - 134 -3.207688973597 2.201551723529 -0.375050189187 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.207688973597 2.201551723529 -0.375050189187 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207322387008 -2.201608431856 -0.376081979656 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.207322387008 -2.201608431856 -0.376081979656 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.207322387008 -2.201608431856 -0.376081979656 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207322387008 -2.201608431856 -0.376081979656 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.187358202531 1.324119745380 -1.882316539764 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 C20 Shell 58 SP 3 bf 157 - 160 -1.187358202531 1.324119745380 -1.882316539764 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 C20 Shell 59 SP 1 bf 161 - 164 -1.187358202531 1.324119745380 -1.882316539764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.187358202531 1.324119745380 -1.882316539764 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.695781847622 2.677760807720 -3.310834222931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.695781847622 2.677760807720 -3.310834222931 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.187044520186 -1.323125784588 -1.882908024044 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 C22 Shell 64 SP 3 bf 174 - 177 -1.187044520186 -1.323125784588 -1.882908024044 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 C22 Shell 65 SP 1 bf 178 - 181 -1.187044520186 -1.323125784588 -1.882908024044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.187044520186 -1.323125784588 -1.882908024044 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.695214954442 -2.676037417170 -3.312079552453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.695214954442 -2.676037417170 -3.312079552453 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4909233682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481861387 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.72D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23677 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37964 1.42828 1.44448 1.45100 Alpha virt. eigenvalues -- 1.48260 1.50279 1.51872 1.53107 1.62213 Alpha virt. eigenvalues -- 1.64709 1.66556 1.71389 1.73664 1.77197 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86278 1.89939 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02754 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15875 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30435 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48409 2.52543 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84919 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14238 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 -0.00004 2 2S -0.00007 0.00011 -0.00008 -0.00017 -0.00011 3 2PX 0.00000 0.00001 0.00001 0.00007 0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 5 2PZ 0.00000 -0.00003 0.00001 0.00001 -0.00003 6 3S 0.00089 -0.00112 0.00029 0.00047 -0.00133 7 3PX -0.00041 0.00044 -0.00030 -0.00004 0.00070 8 3PY 0.00024 0.00004 0.00026 -0.00012 -0.00044 9 3PZ 0.00029 -0.00024 0.00022 -0.00007 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY -0.00001 0.00001 -0.00003 -0.00007 -0.00007 12 4ZZ -0.00002 0.00003 -0.00003 -0.00011 -0.00005 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00010 0.00004 17 2S 0.00013 0.00002 -0.00008 -0.00018 0.00011 18 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 19 2PY 0.00000 -0.00002 0.00005 0.00002 0.00001 20 2PZ -0.00002 -0.00002 0.00001 0.00001 0.00003 21 3S -0.00143 -0.00004 0.00029 0.00046 0.00133 22 3PX 0.00060 -0.00004 -0.00030 -0.00004 -0.00070 23 3PY 0.00012 -0.00021 -0.00026 0.00012 -0.00044 24 3PZ -0.00037 0.00006 0.00022 -0.00007 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY 0.00002 0.00000 -0.00003 -0.00007 0.00007 27 4ZZ 0.00003 0.00001 -0.00003 -0.00011 0.00005 28 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 29 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 0.00021 32 2S -0.00015 -0.00002 0.00018 -0.00047 0.00108 33 2PX -0.00005 -0.00003 -0.00003 0.00004 0.00002 34 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 0.00017 36 3S 0.00141 -0.00003 -0.00118 0.00189 -0.00514 37 3PX 0.00019 0.00017 0.00025 -0.00103 0.00110 38 3PY -0.00065 0.00003 0.00082 -0.00045 0.00183 39 3PZ -0.00024 -0.00026 -0.00040 -0.00009 0.00005 40 4XX 0.00004 0.00001 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 43 4XY -0.00002 -0.00001 -0.00003 0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 -0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 0.00006 -0.00006 -0.00021 47 2S 0.00008 -0.00013 0.00018 -0.00046 -0.00109 48 2PX 0.00000 -0.00005 -0.00003 0.00004 -0.00002 49 2PY -0.00001 -0.00001 0.00006 -0.00007 -0.00013 50 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 51 3S -0.00092 0.00106 -0.00117 0.00186 0.00515 52 3PX 0.00001 0.00026 0.00025 -0.00102 -0.00111 53 3PY -0.00043 0.00048 -0.00082 0.00044 0.00184 54 3PZ -0.00005 -0.00035 -0.00040 -0.00009 -0.00005 55 4XX -0.00002 0.00004 0.00005 -0.00003 -0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 57 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 58 4XY 0.00000 0.00002 0.00003 -0.00008 -0.00014 59 4XZ 0.00002 -0.00001 0.00004 0.00010 0.00015 60 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 61 5 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 62 2S 0.00012 -0.00005 0.00014 -0.00020 -0.00037 63 6 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 64 2S -0.00011 0.00006 0.00014 -0.00020 0.00037 65 7 H 1S 0.00002 0.00001 -0.00001 -0.00009 0.00010 66 2S 0.00013 0.00000 -0.00027 -0.00006 -0.00002 67 8 H 1S -0.00001 0.00002 -0.00001 -0.00009 -0.00010 68 2S -0.00008 0.00010 -0.00027 -0.00006 0.00003 69 9 C 1S -0.00002 0.00000 -0.00004 -0.00011 -0.00015 70 2S -0.00009 -0.00001 -0.00010 -0.00016 -0.00035 71 2PX 0.00004 -0.00003 0.00009 0.00013 0.00014 72 2PY -0.00001 0.00000 -0.00007 -0.00005 0.00002 73 2PZ 0.00003 -0.00005 0.00002 0.00021 0.00029 74 3S 0.00075 0.00004 0.00078 -0.00016 0.00023 75 3PX -0.00010 -0.00008 -0.00010 -0.00061 -0.00159 76 3PY 0.00028 -0.00027 0.00001 0.00020 0.00098 77 3PZ -0.00048 0.00036 -0.00057 -0.00026 -0.00039 78 4XX -0.00004 0.00003 -0.00006 -0.00007 -0.00012 79 4YY -0.00002 0.00001 -0.00005 -0.00011 -0.00012 80 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 81 4XY -0.00001 0.00000 0.00003 0.00001 -0.00006 82 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 83 4YZ -0.00001 0.00000 0.00002 0.00004 -0.00004 84 10 H 1S -0.00008 0.00008 -0.00008 -0.00003 -0.00016 85 2S 0.00015 -0.00045 0.00006 -0.00040 -0.00043 86 11 H 1S 0.00002 -0.00004 0.00002 0.00005 0.00012 87 2S 0.00015 -0.00012 0.00017 0.00052 0.00088 88 12 C 1S 0.00001 -0.00001 -0.00004 -0.00011 0.00015 89 2S 0.00005 -0.00007 -0.00010 -0.00016 0.00035 90 2PX -0.00005 0.00001 0.00009 0.00013 -0.00014 91 2PY -0.00001 0.00001 0.00007 0.00005 0.00002 92 2PZ -0.00006 -0.00001 0.00002 0.00021 -0.00029 93 3S -0.00045 0.00060 0.00078 -0.00016 -0.00023 94 3PX 0.00000 -0.00012 -0.00010 -0.00062 0.00159 95 3PY 0.00039 -0.00005 -0.00001 -0.00020 0.00098 96 3PZ 0.00058 -0.00014 -0.00057 -0.00026 0.00039 97 4XX 0.00004 -0.00001 -0.00006 -0.00007 0.00011 98 4YY 0.00002 -0.00001 -0.00005 -0.00011 0.00012 99 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 0.00017 100 4XY 0.00000 0.00001 -0.00003 -0.00001 -0.00006 101 4XZ 0.00004 0.00000 -0.00003 0.00001 0.00000 102 4YZ -0.00001 0.00001 -0.00002 -0.00004 -0.00004 103 13 H 1S -0.00004 -0.00001 0.00002 0.00005 -0.00012 104 2S -0.00019 0.00003 0.00017 0.00052 -0.00087 105 14 H 1S 0.00011 -0.00001 -0.00008 -0.00003 0.00016 106 2S -0.00044 -0.00017 0.00006 -0.00040 0.00042 107 15 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 108 2S 0.00011 0.00024 0.04855 -0.00060 0.00000 109 2PX 0.00007 0.00015 0.00076 0.00006 0.00000 110 2PY 0.00035 -0.00017 0.00000 0.00000 0.00013 111 2PZ -0.00007 -0.00016 -0.00052 -0.00005 0.00000 112 3S -0.00118 -0.00251 -0.01409 0.00255 0.00001 113 3PX -0.00021 -0.00045 -0.00091 0.00117 0.00000 114 3PY -0.00095 0.00044 0.00000 0.00000 0.00010 115 3PZ 0.00020 0.00042 0.00027 -0.00089 0.00000 116 4XX 0.00006 0.00012 -0.00870 0.00008 0.00000 117 4YY 0.00019 0.00039 -0.00878 -0.00001 0.00000 118 4ZZ 0.00005 0.00010 -0.00871 -0.00004 0.00000 119 4XY 0.00016 -0.00008 0.00000 0.00000 0.00000 120 4XZ -0.00005 -0.00010 0.00003 -0.00022 0.00000 121 4YZ -0.00016 0.00007 0.00000 0.00000 0.00002 122 16 H 1S 0.00007 0.00016 -0.00018 -0.00010 0.00000 123 2S 0.00005 0.00010 0.00246 0.00002 0.00000 124 17 H 1S 0.00005 0.00011 -0.00008 -0.00011 0.00000 125 2S 0.00009 0.00020 0.00274 0.00000 0.00000 126 18 O 1S 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0.00002 146 3S -0.00460 0.01222 0.00167 0.00068 0.00466 147 3PX -0.00023 0.00034 -0.00058 0.00050 0.00093 148 3PY -0.00004 0.00037 -0.00011 -0.00053 0.00056 149 3PZ 0.00006 -0.00013 0.00044 -0.00018 -0.00017 150 4XX 0.00281 -0.00771 -0.00017 -0.00020 -0.00038 151 4YY 0.00279 -0.00781 -0.00050 -0.00006 -0.00044 152 4ZZ 0.00282 -0.00771 -0.00007 -0.00015 -0.00042 153 4XY -0.00001 0.00001 0.00018 -0.00006 -0.00013 154 4XZ 0.00001 0.00005 0.00018 0.00029 0.00034 155 4YZ 0.00000 -0.00001 -0.00016 0.00007 0.00012 156 20 C 1S 0.00001 0.00000 -0.00014 0.70406 -0.70047 157 2S 0.00022 0.00016 -0.00042 0.03480 -0.03583 158 2PX -0.00025 -0.00005 -0.00001 -0.00033 0.00027 159 2PY 0.00013 0.00006 0.00013 0.00018 0.00017 160 2PZ 0.00018 0.00005 0.00001 0.00059 -0.00072 161 3S -0.00208 -0.00058 0.00098 -0.00801 0.02199 162 3PX 0.00105 -0.00002 -0.00065 -0.00011 -0.00052 163 3PY -0.00067 -0.00025 -0.00051 -0.00064 -0.00572 164 3PZ -0.00090 0.00006 0.00076 -0.00114 0.00434 165 4XX 0.00014 0.00002 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2S 0.35120 65 7 H 1S 0.53365 66 2S 0.33919 67 8 H 1S 0.53364 68 2S 0.33921 69 9 C 1S 1.99221 70 2S 0.68102 71 2PX 0.71910 72 2PY 0.68985 73 2PZ 0.69611 74 3S 0.58732 75 3PX 0.33865 76 3PY 0.26391 77 3PZ 0.28326 78 4XX 0.00486 79 4YY -0.00227 80 4ZZ -0.00064 81 4XY 0.00702 82 4XZ 0.00957 83 4YZ 0.00772 84 10 H 1S 0.52755 85 2S 0.32789 86 11 H 1S 0.52593 87 2S 0.33048 88 12 C 1S 1.99221 89 2S 0.68102 90 2PX 0.71910 91 2PY 0.68985 92 2PZ 0.69612 93 3S 0.58732 94 3PX 0.33866 95 3PY 0.26387 96 3PZ 0.28330 97 4XX 0.00486 98 4YY -0.00227 99 4ZZ -0.00063 100 4XY 0.00702 101 4XZ 0.00957 102 4YZ 0.00772 103 13 H 1S 0.52593 104 2S 0.33047 105 14 H 1S 0.52756 106 2S 0.32789 107 15 C 1S 1.99201 108 2S 0.71310 109 2PX 0.70869 110 2PY 0.51736 111 2PZ 0.73271 112 3S 0.47411 113 3PX 0.23614 114 3PY 0.10667 115 3PZ 0.25031 116 4XX 0.01193 117 4YY 0.00118 118 4ZZ 0.01379 119 4XY 0.01803 120 4XZ 0.00776 121 4YZ 0.01627 122 16 H 1S 0.53862 123 2S 0.30640 124 17 H 1S 0.53904 125 2S 0.31146 126 18 O 1S 1.99238 127 2S 0.89918 128 2PX 0.93242 129 2PY 0.94931 130 2PZ 1.01549 131 3S 1.02323 132 3PX 0.52034 133 3PY 0.56555 134 3PZ 0.58457 135 4XX 0.00086 136 4YY -0.00162 137 4ZZ -0.00654 138 4XY 0.00754 139 4XZ 0.00382 140 4YZ 0.00628 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93240 144 2PY 0.94935 145 2PZ 1.01546 146 3S 1.02323 147 3PX 0.52032 148 3PY 0.56560 149 3PZ 0.58455 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 C 1S 1.99238 157 2S 0.70395 158 2PX 0.58744 159 2PY 0.75202 160 2PZ 0.65503 161 3S 0.50407 162 3PX 0.23750 163 3PY 0.17147 164 3PZ 0.27954 165 4XX -0.00693 166 4YY 0.00816 167 4ZZ -0.00343 168 4XY 0.01082 169 4XZ 0.01094 170 4YZ 0.01430 171 21 H 1S 0.53224 172 2S 0.29826 173 22 C 1S 1.99238 174 2S 0.70395 175 2PX 0.58744 176 2PY 0.75194 177 2PZ 0.65509 178 3S 0.50409 179 3PX 0.23752 180 3PY 0.17143 181 3PZ 0.27955 182 4XX -0.00693 183 4YY 0.00814 184 4ZZ -0.00342 185 4XY 0.01082 186 4XZ 0.01094 187 4YZ 0.01430 188 23 H 1S 0.53223 189 2S 0.29826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926707 0.551164 -0.044493 0.511361 0.368704 -0.050675 2 C 0.551164 4.926697 0.511373 -0.044487 -0.050672 0.368705 3 C -0.044493 0.511373 5.029712 -0.023855 0.006255 -0.053715 4 C 0.511361 -0.044487 -0.023855 5.029756 -0.053713 0.006254 5 H 0.368704 -0.050672 0.006255 -0.053713 0.622238 -0.007451 6 H -0.050675 0.368705 -0.053715 0.006254 -0.007451 0.622243 7 H 0.007153 -0.041431 0.363141 0.000206 -0.000136 -0.007466 8 H -0.041430 0.007152 0.000206 0.363143 -0.007465 -0.000136 9 C -0.021559 -0.030721 -0.035368 0.375293 0.005456 -0.000188 10 H 0.003918 0.000943 0.001752 -0.034010 -0.000192 0.000016 11 H -0.006112 0.002113 0.002049 -0.038347 -0.000043 0.000006 12 C -0.030722 -0.021558 0.375298 -0.035369 -0.000187 0.005456 13 H 0.002114 -0.006114 -0.038348 0.002049 0.000006 -0.000043 14 H 0.000943 0.003919 -0.034004 0.001753 0.000016 -0.000192 15 C -0.000148 -0.000148 0.000315 0.000315 0.000000 0.000000 16 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 17 H -0.000070 -0.000070 0.000909 0.000908 0.000000 0.000000 18 O 0.000993 0.001072 -0.021079 -0.000631 0.000002 -0.000032 19 O 0.001072 0.000993 -0.000632 -0.021071 -0.000032 0.000002 20 C -0.032994 -0.034454 0.159136 -0.011951 -0.000001 0.001182 21 H 0.002519 -0.006344 -0.031323 0.001795 0.000003 0.000553 22 C -0.034450 -0.033006 -0.011950 0.159134 0.001182 -0.000002 23 H -0.006346 0.002521 0.001796 -0.031334 0.000553 0.000003 7 8 9 10 11 12 1 C 0.007153 -0.041430 -0.021559 0.003918 -0.006112 -0.030722 2 C -0.041431 0.007152 -0.030721 0.000943 0.002113 -0.021558 3 C 0.363141 0.000206 -0.035368 0.001752 0.002049 0.375298 4 C 0.000206 0.363143 0.375293 -0.034010 -0.038347 -0.035369 5 H -0.000136 -0.007465 0.005456 -0.000192 -0.000043 -0.000187 6 H -0.007466 -0.000136 -0.000188 0.000016 0.000006 0.005456 7 H 0.610280 -0.000004 0.005445 -0.000175 -0.000125 -0.050001 8 H -0.000004 0.610289 -0.050001 -0.000702 -0.000812 0.005444 9 C 0.005445 -0.050001 5.061511 0.352022 0.372521 0.339176 10 H -0.000175 -0.000702 0.352022 0.608707 -0.040775 -0.030480 11 H -0.000125 -0.000812 0.372521 -0.040775 0.604336 -0.032922 12 C -0.050001 0.005444 0.339176 -0.030480 -0.032922 5.061500 13 H -0.000810 -0.000125 -0.032922 0.004663 -0.013179 0.372527 14 H -0.000703 -0.000175 -0.030482 -0.014025 0.004663 0.352022 15 C -0.000094 -0.000093 -0.000420 -0.000779 -0.000022 -0.000419 16 H 0.000001 0.000001 0.000098 0.000316 -0.000002 0.000098 17 H 0.000011 0.000011 0.000556 -0.001633 0.000046 0.000554 18 O 0.001402 -0.000023 0.001087 -0.000046 -0.000035 -0.007165 19 O -0.000023 0.001398 -0.007171 0.016360 0.000097 0.001088 20 C -0.014286 0.001868 -0.018634 0.001400 0.000377 -0.009650 21 H -0.001372 -0.000049 0.000292 -0.000069 0.000006 0.001368 22 C 0.001870 -0.014271 -0.009657 -0.012457 0.002675 -0.018637 23 H -0.000049 -0.001369 0.001367 0.000687 -0.000098 0.000292 13 14 15 16 17 18 1 C 0.002114 0.000943 -0.000148 0.000013 -0.000070 0.000993 2 C -0.006114 0.003919 -0.000148 0.000013 -0.000070 0.001072 3 C -0.038348 -0.034004 0.000315 -0.000132 0.000909 -0.021079 4 C 0.002049 0.001753 0.000315 -0.000132 0.000908 -0.000631 5 H 0.000006 0.000016 0.000000 0.000000 0.000000 0.000002 6 H -0.000043 -0.000192 0.000000 0.000000 0.000000 -0.000032 7 H -0.000810 -0.000703 -0.000094 0.000001 0.000011 0.001402 8 H -0.000125 -0.000175 -0.000093 0.000001 0.000011 -0.000023 9 C -0.032922 -0.030482 -0.000420 0.000098 0.000556 0.001087 10 H 0.004663 -0.014025 -0.000779 0.000316 -0.001633 -0.000046 11 H -0.013179 0.004663 -0.000022 -0.000002 0.000046 -0.000035 12 C 0.372527 0.352022 -0.000419 0.000098 0.000554 -0.007165 13 H 0.604317 -0.040773 -0.000022 -0.000002 0.000046 0.000097 14 H -0.040773 0.608714 -0.000779 0.000316 -0.001633 0.016353 15 C -0.000022 -0.000779 4.680548 0.364829 0.357228 0.246432 16 H -0.000002 0.000316 0.364829 0.610366 -0.062045 -0.037522 17 H 0.000046 -0.001633 0.357228 -0.062045 0.641500 -0.047737 18 O 0.000097 0.016353 0.246432 -0.037522 -0.047737 8.238496 19 O -0.000035 -0.000047 0.246439 -0.037524 -0.047735 -0.040235 20 C 0.002674 -0.012450 -0.052125 0.003054 0.005197 0.209164 21 H -0.000098 0.000686 0.005572 0.000111 -0.000368 -0.037957 22 C 0.000377 0.001400 -0.052126 0.003054 0.005197 -0.032244 23 H 0.000006 -0.000069 0.005571 0.000111 -0.000368 0.002415 19 20 21 22 23 1 C 0.001072 -0.032994 0.002519 -0.034450 -0.006346 2 C 0.000993 -0.034454 -0.006344 -0.033006 0.002521 3 C -0.000632 0.159136 -0.031323 -0.011950 0.001796 4 C -0.021071 -0.011951 0.001795 0.159134 -0.031334 5 H -0.000032 -0.000001 0.000003 0.001182 0.000553 6 H 0.000002 0.001182 0.000553 -0.000002 0.000003 7 H -0.000023 -0.014286 -0.001372 0.001870 -0.000049 8 H 0.001398 0.001868 -0.000049 -0.014271 -0.001369 9 C -0.007171 -0.018634 0.000292 -0.009657 0.001367 10 H 0.016360 0.001400 -0.000069 -0.012457 0.000687 11 H 0.000097 0.000377 0.000006 0.002675 -0.000098 12 C 0.001088 -0.009650 0.001368 -0.018637 0.000292 13 H -0.000035 0.002674 -0.000098 0.000377 0.000006 14 H -0.000047 -0.012450 0.000686 0.001400 -0.000069 15 C 0.246439 -0.052125 0.005572 -0.052126 0.005571 16 H -0.037524 0.003054 0.000111 0.003054 0.000111 17 H -0.047735 0.005197 -0.000368 0.005197 -0.000368 18 O -0.040235 0.209164 -0.037957 -0.032244 0.002415 19 O 8.238483 -0.032246 0.002415 0.209167 -0.037952 20 C -0.032246 4.956494 0.382446 0.452967 -0.039910 21 H 0.002415 0.382446 0.551260 -0.039911 -0.001043 22 C 0.209167 0.452967 -0.039911 4.956485 0.382444 23 H -0.037952 -0.039910 -0.001043 0.382444 0.551260 Mulliken charges: 1 1 C -0.107662 2 C -0.107662 3 C -0.157045 4 C -0.157069 5 H 0.115480 6 H 0.115477 7 H 0.127165 8 H 0.127142 9 C -0.277699 10 H 0.144558 11 H 0.143582 12 C -0.277711 13 H 0.143595 14 H 0.144549 15 C 0.199926 16 H 0.154982 17 H 0.149494 18 O -0.492806 19 O -0.492812 20 C 0.082742 21 H 0.169506 22 C 0.082757 23 H 0.169510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007818 2 C 0.007815 3 C -0.029880 4 C -0.029926 9 C 0.010442 12 C 0.010432 15 C 0.504403 18 O -0.492806 19 O -0.492812 20 C 0.252247 22 C 0.252267 APT charges: 1 1 C -0.484306 2 C -0.484321 3 C -0.592875 4 C -0.593045 5 H 0.584579 6 H 0.584553 7 H 0.460138 8 H 0.460309 9 C -0.861209 10 H 0.334926 11 H 0.546145 12 C -0.861226 13 H 0.546154 14 H 0.334928 15 C -0.539854 16 H 0.630607 17 H 0.319937 18 O -0.345471 19 O -0.345485 20 C -0.365171 21 H 0.518003 22 C -0.365292 23 H 0.517975 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100273 2 C 0.100232 3 C -0.132736 4 C -0.132736 9 C 0.019862 12 C 0.019856 15 C 0.410691 18 O -0.345471 19 O -0.345485 20 C 0.152832 22 C 0.152684 Electronic spatial extent (au): = 1390.8507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0002 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1588 ZZ= -61.7280 XY= -0.0001 XZ= -2.6010 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2766 YY= -1.5771 ZZ= 2.8537 XY= -0.0001 XZ= -2.6010 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8788 YYY= 0.0041 ZZZ= -2.9510 XYY= 5.2691 XXY= -0.0046 XXZ= 1.4966 XZZ= -3.9429 YZZ= -0.0008 YYZ= -5.0904 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5979 YYYY= -454.7189 ZZZZ= -407.1535 XXXY= 0.0082 XXXZ= -19.5295 YYYX= -0.0067 YYYZ= -0.0053 ZZZX= 0.3720 ZZZY= 0.0065 XXYY= -253.5499 XXZZ= -216.4326 YYZZ= -137.9516 XXYZ= -0.0073 YYXZ= -3.5030 ZZXY= -0.0021 N-N= 6.604909233682D+02 E-N=-2.486035799221D+03 KE= 4.958094626015D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170435 29.026840 2 O -19.170429 29.026958 3 O -10.293253 15.889667 4 O -10.241240 15.882510 5 O -10.240712 15.893946 6 O -10.188200 15.891613 7 O -10.188175 15.884873 8 O -10.180508 15.882656 9 O -10.180311 15.889291 10 O -10.166794 15.876189 11 O -10.166281 15.886106 12 O -1.088071 2.283557 13 O -0.999382 2.767634 14 O -0.835083 1.394708 15 O -0.760559 1.677529 16 O -0.734136 1.497489 17 O -0.732313 1.513681 18 O -0.641314 1.900749 19 O -0.612375 1.610841 20 O -0.599429 1.542413 21 O -0.587122 1.401540 22 O -0.527543 1.247141 23 O -0.511450 1.103894 24 O -0.493561 1.049558 25 O -0.470951 1.359536 26 O -0.443155 1.027783 27 O -0.442928 1.608503 28 O -0.434991 1.690137 29 O -0.406475 1.392588 30 O -0.399566 1.219051 31 O -0.388387 1.811910 32 O -0.385878 1.223212 33 O -0.372177 1.422833 34 O -0.355788 1.385049 35 O -0.347156 2.473929 36 O -0.324462 1.482232 37 O -0.317521 1.405703 38 O -0.313655 1.774072 39 O -0.279437 1.502716 40 O -0.202594 1.352087 41 O -0.183879 1.752007 42 V 0.000731 1.510763 43 V 0.017748 1.637709 44 V 0.080533 0.954767 45 V 0.107048 1.041233 46 V 0.113918 1.991218 47 V 0.120985 0.961810 48 V 0.125972 1.514254 49 V 0.132782 1.334279 50 V 0.144513 1.273940 51 V 0.146386 1.254246 52 V 0.164473 1.925089 53 V 0.168396 1.646568 54 V 0.175844 1.299158 55 V 0.191582 1.262905 56 V 0.192287 1.997640 57 V 0.203076 1.233095 58 V 0.228769 1.228863 59 V 0.235371 1.167256 60 V 0.242938 1.427149 61 V 0.252971 1.464723 62 V 0.309581 1.689244 63 V 0.313849 1.508018 64 V 0.327890 1.919274 65 V 0.358489 2.545229 66 V 0.437473 1.981456 67 V 0.471551 1.808781 68 V 0.475912 1.813612 69 V 0.493246 1.677270 70 V 0.513319 2.067409 71 V 0.522676 1.954752 72 V 0.542354 2.476007 73 V 0.544417 1.920784 74 V 0.552829 1.951817 75 V 0.561826 2.277052 76 V 0.574674 2.142340 77 V 0.605498 2.269694 78 V 0.618993 1.980528 79 V 0.636768 1.989855 80 V 0.646221 2.490614 81 V 0.677815 2.473506 82 V 0.688270 2.500689 83 V 0.708620 2.479223 84 V 0.722640 2.481000 85 V 0.745058 2.569219 86 V 0.771356 2.526651 87 V 0.778573 2.228516 88 V 0.801056 2.668562 89 V 0.807654 2.458846 90 V 0.816149 2.575268 91 V 0.834044 2.514422 92 V 0.850863 2.703759 93 V 0.851667 2.261064 94 V 0.856990 2.778656 95 V 0.881762 2.806090 96 V 0.882714 2.627007 97 V 0.888650 2.727665 98 V 0.893907 2.460828 99 V 0.896013 2.577731 100 V 0.914002 2.683318 101 V 0.924717 2.584034 102 V 0.941921 2.582436 103 V 0.952606 2.695560 104 V 1.007925 2.239696 105 V 1.014821 2.432068 106 V 1.026738 2.835739 107 V 1.038009 2.336699 108 V 1.097701 3.176088 109 V 1.098682 2.941568 110 V 1.129619 2.461306 111 V 1.187414 2.701405 112 V 1.188658 3.037327 113 V 1.223281 2.411650 114 V 1.236773 2.496420 115 V 1.281794 2.619737 116 V 1.292342 2.575640 117 V 1.378406 2.658463 118 V 1.379643 2.833286 119 V 1.428282 2.612346 120 V 1.444482 2.590148 121 V 1.451001 2.632994 122 V 1.482595 2.611945 123 V 1.502795 2.854263 124 V 1.518725 2.815072 125 V 1.531066 2.760490 126 V 1.622125 2.793488 127 V 1.647091 2.765015 128 V 1.665564 2.877727 129 V 1.713886 2.911173 130 V 1.736641 2.905676 131 V 1.771973 2.929468 132 V 1.775582 3.074902 133 V 1.795625 3.099252 134 V 1.855933 3.224028 135 V 1.862783 3.107647 136 V 1.899394 3.317338 137 V 1.915605 3.229690 138 V 1.931434 3.860313 139 V 1.969222 3.391398 140 V 1.987788 3.402578 141 V 1.993953 3.617234 142 V 2.005371 3.415537 143 V 2.027545 3.666183 144 V 2.032406 3.533172 145 V 2.057482 3.452211 146 V 2.104197 3.470980 147 V 2.128637 3.540907 148 V 2.158753 3.709490 149 V 2.163799 3.695917 150 V 2.218040 3.479225 151 V 2.240135 3.498005 152 V 2.258264 3.596300 153 V 2.270200 3.522953 154 V 2.304355 3.965378 155 V 2.314272 3.629648 156 V 2.320756 3.612408 157 V 2.385425 3.744553 158 V 2.409832 3.825990 159 V 2.411500 3.714468 160 V 2.445124 3.898514 161 V 2.457687 3.856372 162 V 2.484085 3.901027 163 V 2.525435 3.951437 164 V 2.547631 4.030080 165 V 2.595621 4.300132 166 V 2.629205 4.423017 167 V 2.673311 4.227667 168 V 2.691278 4.250913 169 V 2.698567 4.367728 170 V 2.704137 4.335411 171 V 2.737014 4.261352 172 V 2.756532 4.301605 173 V 2.834008 4.415740 174 V 2.849187 4.641367 175 V 2.859954 4.635448 176 V 2.945395 4.770589 177 V 3.118525 4.888282 178 V 3.142384 4.867313 179 V 4.014547 10.856275 180 V 4.145370 10.684761 181 V 4.149622 10.153389 182 V 4.251756 10.325602 183 V 4.276320 10.302872 184 V 4.373832 10.564945 185 V 4.412379 10.414656 186 V 4.467996 10.422237 187 V 4.512071 10.458676 188 V 4.677914 10.784265 189 V 4.941005 11.865058 Total kinetic energy from orbitals= 4.958094626015D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.526 -0.005 175.144 -1.191 0.010 128.425 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 0.018756159 0.018680098 0.000438140 2 6 0.018773315 -0.018681772 0.000414248 3 6 -0.019826157 -0.001085296 -0.007038595 4 6 -0.019791540 0.001101363 -0.007019446 5 1 -0.000352548 -0.000821755 -0.002242791 6 1 -0.000353178 0.000822301 -0.002242492 7 1 0.004480659 0.000266243 0.000212121 8 1 0.004456157 -0.000250284 0.000193560 9 6 -0.000890014 -0.008987938 0.012538911 10 1 0.008483291 0.000241871 -0.003087805 11 1 -0.004647743 0.001712171 -0.004545225 12 6 -0.000894850 0.008978456 0.012541193 13 1 -0.004648997 -0.001710128 -0.004547043 14 1 0.008482913 -0.000236950 -0.003087918 15 6 0.021049198 0.000005508 -0.021552624 16 1 -0.000674146 -0.000001929 0.008315683 17 1 -0.007453441 -0.000000441 -0.001846369 18 8 -0.007542717 -0.017448914 -0.001530237 19 8 -0.007533905 0.017449576 -0.001525856 20 6 -0.001333626 0.021207182 0.022386101 21 1 -0.003585663 -0.005354628 -0.009566574 22 6 -0.001353510 -0.021254895 0.022350561 23 1 -0.003599660 0.005370161 -0.009557542 ------------------------------------------------------------------- Cartesian Forces: Max 0.022386101 RMS 0.010077083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015328731 RMS 0.003644956 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 --- 0.00053 0.00177 0.00280 0.00695 0.01325 Eigenvalues --- 0.01360 0.01434 0.01457 0.01562 0.01863 Eigenvalues --- 0.02142 0.02187 0.02306 0.02371 0.02574 Eigenvalues --- 0.03149 0.03316 0.03567 0.03630 0.04291 Eigenvalues --- 0.04561 0.04730 0.05122 0.05262 0.05313 Eigenvalues --- 0.05449 0.06151 0.06167 0.07727 0.08438 Eigenvalues --- 0.08818 0.09452 0.10979 0.11776 0.12048 Eigenvalues --- 0.12595 0.15420 0.16224 0.16762 0.18880 Eigenvalues --- 0.22907 0.23904 0.25484 0.26083 0.27458 Eigenvalues --- 0.28201 0.29759 0.30384 0.30995 0.31917 Eigenvalues --- 0.33131 0.33906 0.35163 0.35183 0.36039 Eigenvalues --- 0.36122 0.38802 0.38924 0.40582 0.40716 Eigenvalues --- 0.428311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D83 D80 D82 1 0.44530 0.44483 -0.23712 0.23711 -0.22924 D79 D81 D78 A41 A40 1 0.22923 -0.22754 0.22752 -0.15096 -0.15089 RFO step: Lambda0=1.156443478D-03 Lambda=-2.01738567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.02232436 RMS(Int)= 0.00080983 Iteration 2 RMS(Cart)= 0.00062172 RMS(Int)= 0.00053449 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00053449 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 -0.01365 0.00000 -0.01428 -0.01394 2.64364 R2 2.62800 0.01532 0.00000 0.01311 0.01327 2.64127 R3 2.05101 0.00172 0.00000 0.00134 0.00134 2.05235 R4 2.62795 0.01533 0.00000 0.01312 0.01328 2.64123 R5 2.05101 0.00172 0.00000 0.00134 0.00134 2.05235 R6 2.05899 -0.00041 0.00000 -0.00017 -0.00017 2.05882 R7 2.84862 0.00305 0.00000 0.00486 0.00447 2.85309 R8 4.05248 0.00079 0.00000 0.00000 0.00000 4.05247 R9 2.05902 -0.00042 0.00000 -0.00018 -0.00018 2.05884 R10 2.84864 0.00304 0.00000 0.00485 0.00447 2.85311 R11 4.05252 0.00079 0.00000 0.00000 0.00000 4.05252 R12 2.09494 -0.00749 0.00000 -0.00624 -0.00714 2.08780 R13 2.09784 -0.00669 0.00000 -0.00589 -0.00589 2.09195 R14 2.91200 0.00339 0.00000 0.00666 0.00497 2.91697 R15 4.29223 0.00202 0.00000 0.18945 0.19004 4.48227 R16 2.09784 -0.00670 0.00000 -0.00589 -0.00589 2.09195 R17 2.09494 -0.00748 0.00000 -0.00624 -0.00713 2.08780 R18 4.29167 0.00203 0.00000 0.18931 0.18990 4.48157 R19 2.07528 -0.00199 0.00000 0.00216 0.00216 2.07744 R20 2.07410 -0.00233 0.00000 -0.00105 -0.00045 2.07365 R21 2.74459 -0.01322 0.00000 -0.01629 -0.01616 2.72843 R22 2.74458 -0.01321 0.00000 -0.01628 -0.01615 2.72842 R23 2.66898 -0.00856 0.00000 -0.00824 -0.00781 2.66118 R24 2.66904 -0.00857 0.00000 -0.00825 -0.00782 2.66122 R25 2.02846 0.00230 0.00000 0.00367 0.00367 2.03213 R26 2.64725 0.00406 0.00000 0.01218 0.01208 2.65933 R27 2.02850 0.00228 0.00000 0.00366 0.00366 2.03216 A1 2.05850 -0.00022 0.00000 -0.00082 -0.00100 2.05750 A2 2.09698 -0.00005 0.00000 0.00254 0.00261 2.09959 A3 2.11454 -0.00009 0.00000 -0.00267 -0.00259 2.11195 A4 2.05848 -0.00022 0.00000 -0.00082 -0.00100 2.05749 A5 2.09699 -0.00005 0.00000 0.00255 0.00261 2.09960 A6 2.11455 -0.00009 0.00000 -0.00267 -0.00259 2.11196 A7 2.10639 -0.00134 0.00000 -0.00762 -0.00771 2.09868 A8 2.09766 -0.00051 0.00000 -0.00455 -0.00481 2.09285 A9 1.66902 0.00668 0.00000 0.02144 0.02176 1.69078 A10 2.00372 0.00024 0.00000 0.00244 0.00253 2.00625 A11 1.71063 0.00005 0.00000 0.00714 0.00712 1.71774 A12 1.69719 -0.00309 0.00000 -0.00569 -0.00601 1.69118 A13 2.10633 -0.00134 0.00000 -0.00762 -0.00771 2.09861 A14 2.09764 -0.00051 0.00000 -0.00456 -0.00482 2.09282 A15 1.66901 0.00669 0.00000 0.02145 0.02177 1.69078 A16 2.00363 0.00024 0.00000 0.00246 0.00254 2.00617 A17 1.71120 0.00003 0.00000 0.00705 0.00703 1.71823 A18 1.69705 -0.00309 0.00000 -0.00566 -0.00598 1.69107 A19 1.91820 -0.00015 0.00000 -0.00328 -0.00313 1.91507 A20 1.88375 0.00038 0.00000 0.00226 0.00233 1.88608 A21 1.96886 -0.00116 0.00000 -0.00308 -0.00277 1.96609 A22 1.84595 -0.00035 0.00000 0.00218 0.00253 1.84847 A23 1.93015 0.00093 0.00000 0.00097 0.00024 1.93040 A24 1.91228 0.00039 0.00000 0.00135 0.00122 1.91350 A25 2.14651 -0.00067 0.00000 0.02372 0.02367 2.17017 A26 1.96886 -0.00115 0.00000 -0.00308 -0.00277 1.96609 A27 1.88375 0.00038 0.00000 0.00227 0.00233 1.88608 A28 1.91820 -0.00015 0.00000 -0.00328 -0.00313 1.91507 A29 1.91229 0.00039 0.00000 0.00135 0.00122 1.91350 A30 1.93015 0.00093 0.00000 0.00098 0.00025 1.93040 A31 1.84595 -0.00035 0.00000 0.00218 0.00252 1.84847 A32 2.14668 -0.00067 0.00000 0.02378 0.02373 2.17041 A33 2.02283 -0.00537 0.00000 -0.02050 -0.02100 2.00183 A34 1.88855 0.00115 0.00000 0.00686 0.00691 1.89546 A35 1.88855 0.00114 0.00000 0.00686 0.00691 1.89546 A36 1.89787 -0.00031 0.00000 0.00103 0.00164 1.89950 A37 1.89788 -0.00030 0.00000 0.00103 0.00164 1.89952 A38 1.86179 0.00452 0.00000 0.00684 0.00578 1.86757 A39 1.07245 -0.00008 0.00000 -0.05080 -0.04978 1.02267 A40 1.81206 -0.00011 0.00000 -0.05762 -0.05868 1.75338 A41 1.81222 -0.00011 0.00000 -0.05765 -0.05871 1.75351 A42 1.87452 0.00011 0.00000 0.00339 0.00269 1.87721 A43 1.87453 0.00012 0.00000 0.00340 0.00269 1.87722 A44 1.79122 0.00538 0.00000 0.00542 0.00576 1.79698 A45 1.53303 0.00302 0.00000 0.02826 0.02838 1.56140 A46 1.88078 -0.00062 0.00000 -0.00230 -0.00234 1.87844 A47 1.94096 0.00391 0.00000 0.01474 0.01442 1.95537 A48 1.90601 -0.00243 0.00000 -0.00431 -0.00467 1.90134 A49 2.30116 -0.00510 0.00000 -0.02720 -0.02722 2.27394 A50 1.79129 0.00538 0.00000 0.00542 0.00576 1.79706 A51 1.88099 -0.00064 0.00000 -0.00235 -0.00239 1.87861 A52 1.53284 0.00304 0.00000 0.02829 0.02841 1.56125 A53 1.90596 -0.00242 0.00000 -0.00430 -0.00466 1.90130 A54 1.94095 0.00390 0.00000 0.01473 0.01441 1.95537 A55 2.30116 -0.00510 0.00000 -0.02720 -0.02722 2.27394 D1 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D2 -2.96992 0.00234 0.00000 0.00636 0.00644 -2.96348 D3 2.97003 -0.00234 0.00000 -0.00638 -0.00647 2.96357 D4 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D5 2.95452 0.00061 0.00000 0.00982 0.00965 2.96416 D6 -0.61604 -0.00369 0.00000 -0.01580 -0.01568 -0.63172 D7 1.15988 -0.00333 0.00000 -0.01029 -0.01049 1.14939 D8 -0.01365 0.00296 0.00000 0.01572 0.01561 0.00195 D9 2.69897 -0.00134 0.00000 -0.00990 -0.00972 2.68925 D10 -1.80829 -0.00097 0.00000 -0.00439 -0.00453 -1.81282 D11 -2.95406 -0.00062 0.00000 -0.00988 -0.00970 -2.96376 D12 0.61601 0.00369 0.00000 0.01579 0.01568 0.63169 D13 -1.16008 0.00334 0.00000 0.01032 0.01052 -1.14956 D14 0.01409 -0.00297 0.00000 -0.01578 -0.01567 -0.00158 D15 -2.69902 0.00133 0.00000 0.00989 0.00972 -2.68930 D16 1.80807 0.00098 0.00000 0.00442 0.00456 1.81263 D17 -0.58688 -0.00322 0.00000 -0.01423 -0.01425 -0.60113 D18 1.52833 -0.00320 0.00000 -0.01293 -0.01288 1.51545 D19 -2.74966 -0.00349 0.00000 -0.01082 -0.01026 -2.75991 D20 2.95928 0.00121 0.00000 0.01226 0.01214 2.97142 D21 -1.20870 0.00123 0.00000 0.01355 0.01351 -1.19519 D22 0.79650 0.00094 0.00000 0.01566 0.01614 0.81264 D23 1.17332 0.00264 0.00000 0.00651 0.00657 1.17989 D24 -2.99465 0.00267 0.00000 0.00781 0.00794 -2.98671 D25 -0.98945 0.00238 0.00000 0.00992 0.01056 -0.97889 D26 3.02761 -0.00299 0.00000 -0.01102 -0.01133 3.01628 D27 -1.31379 0.00195 0.00000 0.01073 0.01054 -1.30325 D28 1.01701 -0.00249 0.00000 -0.00776 -0.00780 1.00921 D29 -1.12411 -0.00283 0.00000 -0.01252 -0.01254 -1.13665 D30 0.81767 0.00211 0.00000 0.00923 0.00933 0.82700 D31 -3.13472 -0.00234 0.00000 -0.00925 -0.00901 3.13946 D32 0.90781 -0.00326 0.00000 -0.00974 -0.00978 0.89803 D33 2.84959 0.00168 0.00000 0.01201 0.01209 2.86168 D34 -1.10280 -0.00276 0.00000 -0.00648 -0.00624 -1.10904 D35 2.74956 0.00349 0.00000 0.01088 0.01032 2.75989 D36 -1.52842 0.00320 0.00000 0.01300 0.01295 -1.51547 D37 0.58679 0.00323 0.00000 0.01430 0.01432 0.60111 D38 -0.79705 -0.00093 0.00000 -0.01555 -0.01602 -0.81307 D39 1.20815 -0.00122 0.00000 -0.01344 -0.01340 1.19476 D40 -2.95982 -0.00120 0.00000 -0.01214 -0.01203 -2.97185 D41 0.98946 -0.00238 0.00000 -0.00988 -0.01053 0.97893 D42 2.99466 -0.00267 0.00000 -0.00777 -0.00790 2.98676 D43 -1.17332 -0.00265 0.00000 -0.00647 -0.00653 -1.17984 D44 -3.02744 0.00299 0.00000 0.01104 0.01135 -3.01608 D45 -1.01677 0.00249 0.00000 0.00777 0.00781 -1.00896 D46 1.31401 -0.00196 0.00000 -0.01071 -0.01052 1.30349 D47 1.12424 0.00284 0.00000 0.01254 0.01256 1.13680 D48 3.13491 0.00234 0.00000 0.00926 0.00902 -3.13926 D49 -0.81750 -0.00211 0.00000 -0.00922 -0.00931 -0.82681 D50 -0.90768 0.00326 0.00000 0.00976 0.00980 -0.89788 D51 1.10299 0.00276 0.00000 0.00649 0.00625 1.10924 D52 -2.84942 -0.00168 0.00000 -0.01200 -0.01208 -2.86150 D53 -1.72188 0.00041 0.00000 0.01488 0.01544 -1.70643 D54 2.53218 0.00023 0.00000 0.01266 0.01289 2.54507 D55 0.46326 -0.00052 0.00000 0.00926 0.00984 0.47310 D56 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D57 -2.09885 0.00000 0.00000 -0.00183 -0.00202 -2.10087 D58 2.15623 -0.00034 0.00000 -0.00585 -0.00596 2.15027 D59 -2.15611 0.00034 0.00000 0.00576 0.00587 -2.15024 D60 2.02817 0.00035 0.00000 0.00398 0.00389 2.03206 D61 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D62 2.09898 -0.00001 0.00000 0.00173 0.00193 2.10090 D63 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D64 -2.02804 -0.00035 0.00000 -0.00407 -0.00399 -2.03202 D65 -0.50829 0.00079 0.00000 -0.00170 -0.00277 -0.51106 D66 1.20945 0.00071 0.00000 -0.04699 -0.04577 1.16368 D67 1.72165 -0.00041 0.00000 -0.01484 -0.01541 1.70624 D68 -0.46349 0.00052 0.00000 -0.00923 -0.00981 -0.47329 D69 -2.53241 -0.00023 0.00000 -0.01262 -0.01286 -2.54527 D70 0.50841 -0.00079 0.00000 0.00169 0.00276 0.51117 D71 -1.20907 -0.00071 0.00000 0.04696 0.04573 -1.16334 D72 2.58742 0.00006 0.00000 0.03522 0.03321 2.62063 D73 -2.58765 -0.00006 0.00000 -0.03522 -0.03321 -2.62086 D74 -1.56461 -0.00246 0.00000 0.03060 0.02888 -1.53573 D75 -0.45649 -0.00257 0.00000 -0.03983 -0.03754 -0.49403 D76 0.45626 0.00258 0.00000 0.03983 0.03754 0.49379 D77 1.56437 0.00246 0.00000 -0.03061 -0.02888 1.53549 D78 -2.08565 -0.00575 0.00000 0.05766 0.05797 -2.02768 D79 1.98681 0.00038 0.00000 0.07795 0.07846 2.06527 D80 -0.05721 -0.00152 0.00000 0.07256 0.07257 0.01536 D81 2.08568 0.00575 0.00000 -0.05768 -0.05799 2.02769 D82 -1.98677 -0.00038 0.00000 -0.07797 -0.07847 -2.06525 D83 0.05724 0.00152 0.00000 -0.07258 -0.07259 -0.01534 D84 -1.95612 -0.00009 0.00000 -0.04431 -0.04404 -2.00016 D85 2.71082 -0.00651 0.00000 -0.08111 -0.08142 2.62939 D86 0.03613 0.00082 0.00000 -0.04604 -0.04581 -0.00967 D87 1.95629 0.00008 0.00000 0.04431 0.04404 2.00033 D88 -0.03622 -0.00082 0.00000 0.04608 0.04585 0.00963 D89 -2.71082 0.00651 0.00000 0.08114 0.08145 -2.62937 D90 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D91 1.93344 0.00478 0.00000 0.00308 0.00329 1.93674 D92 -1.80666 -0.00098 0.00000 -0.02383 -0.02350 -1.83017 D93 -1.93350 -0.00478 0.00000 -0.00311 -0.00333 -1.93683 D94 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 D95 2.54313 -0.00576 0.00000 -0.02694 -0.02683 2.51631 D96 1.80650 0.00098 0.00000 0.02381 0.02349 1.82999 D97 -2.54313 0.00576 0.00000 0.02690 0.02679 -2.51634 D98 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.015302 0.000450 NO RMS Force 0.003664 0.000300 NO Maximum Displacement 0.185920 0.001800 NO RMS Displacement 0.022365 0.001200 NO Predicted change in Energy=-4.642724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360005 0.081091 -0.000592 2 6 0 0.359813 1.480042 -0.000157 3 6 0 -0.582002 2.133360 0.799630 4 6 0 -0.581663 -0.573013 0.798762 5 1 0 0.956120 -0.466514 -0.724676 6 1 0 0.955735 2.028268 -0.723932 7 1 0 -0.729399 3.208806 0.706585 8 1 0 -0.728438 -1.648514 0.705241 9 6 0 -0.965377 0.007905 2.138459 10 1 0 -1.953135 -0.381095 2.444460 11 1 0 -0.245705 -0.364248 2.892813 12 6 0 -0.965558 1.551498 2.138954 13 1 0 -0.245960 1.923340 2.893533 14 1 0 -1.953402 1.940069 2.445221 15 6 0 -4.070203 0.779962 1.049740 16 1 0 -5.096407 0.779967 0.655488 17 1 0 -3.999759 0.779727 2.144806 18 8 0 -3.380427 1.940792 0.538559 19 8 0 -3.380238 -0.380518 0.538032 20 6 0 -2.322772 1.484035 -0.271295 21 1 0 -2.086603 2.179583 -1.056679 22 6 0 -2.322626 0.076779 -0.271613 23 1 0 -2.086357 -0.618374 -1.057336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398952 0.000000 3 C 2.395735 1.397677 0.000000 4 C 1.397697 2.395764 2.706373 0.000000 5 H 1.086058 2.160924 3.383590 2.167252 0.000000 6 H 2.160928 1.086058 2.167238 3.383615 2.494782 7 H 3.386666 2.162058 1.089480 3.785826 4.289227 8 H 2.162046 3.386701 3.785886 1.089492 2.505897 9 C 2.517447 2.914961 2.541063 1.509798 3.480628 10 H 3.397428 3.845740 3.302719 2.150835 4.302846 11 H 2.989483 3.483868 3.276058 2.131080 3.813276 12 C 2.914940 2.517442 1.509791 2.541070 3.995698 13 H 3.483826 2.989468 2.131071 3.276056 4.499760 14 H 3.845733 3.397420 2.150830 3.302738 4.930032 15 C 4.606339 4.606239 3.749904 3.750125 5.474137 16 H 5.539973 5.539884 4.715114 4.715293 6.331797 17 H 4.909010 4.908888 3.914445 3.914731 5.860698 18 O 4.211889 3.806823 2.817165 3.770941 5.118254 19 O 3.806917 4.211807 3.770695 2.817278 4.517281 20 C 3.039544 2.696255 2.144477 2.899642 3.842047 21 H 3.391884 2.755094 2.389946 3.644761 4.046012 22 C 2.696290 3.039460 2.899458 2.144501 3.354192 23 H 2.755113 3.391862 3.644647 2.389825 3.064374 6 7 8 9 10 6 H 0.000000 7 H 2.505939 0.000000 8 H 4.289254 4.857321 0.000000 9 C 3.995725 3.514501 2.203175 0.000000 10 H 4.930036 4.171945 2.476109 1.104818 0.000000 11 H 4.499826 4.216666 2.582217 1.107012 1.765396 12 C 3.480631 2.203208 3.514518 1.543593 2.191701 13 H 3.813284 2.582417 4.216581 2.180961 2.902849 14 H 4.302835 2.476031 4.172050 2.191702 2.321164 15 C 5.473959 4.144636 4.145307 3.379545 2.788417 16 H 6.331625 4.997262 4.997914 4.456534 3.798505 17 H 5.860498 4.320203 4.320909 3.131010 2.371913 18 O 4.517060 2.943474 4.465865 3.482556 3.325775 19 O 5.118150 4.465267 2.944116 2.922977 2.381405 20 C 3.354054 2.543604 3.648067 3.135028 3.315217 21 H 3.064218 2.451613 4.427562 4.022716 4.339684 22 C 3.841946 3.647580 2.544075 2.766825 2.779069 23 H 4.046010 4.427196 2.451900 3.444116 3.512353 11 12 13 14 15 11 H 0.000000 12 C 2.180957 0.000000 13 H 2.287588 1.107013 0.000000 14 H 2.902834 1.104818 1.765395 0.000000 15 C 4.396921 3.379418 4.396785 2.788200 0.000000 16 H 5.462981 4.456438 5.462873 3.798350 1.099332 17 H 3.995137 3.130821 3.994928 2.371544 1.097330 18 O 4.547769 2.923081 3.920598 2.381546 1.443822 19 O 3.920530 3.482286 4.547510 3.325411 1.443818 20 C 4.212118 2.766926 3.810810 2.779184 2.300949 21 H 5.045639 3.444315 4.365525 3.512608 3.214127 22 C 3.810735 3.134846 4.211945 3.315021 2.300970 23 H 4.365348 4.022537 5.045468 4.339495 3.214150 16 17 18 19 20 16 H 0.000000 17 H 1.849515 0.000000 18 O 2.075037 2.076457 0.000000 19 O 2.075032 2.076464 2.321311 0.000000 20 C 3.007938 3.024216 1.408235 2.291245 0.000000 21 H 3.734885 3.983626 2.067798 3.281877 1.075356 22 C 3.007965 3.024235 2.291259 1.408258 1.407256 23 H 3.734906 3.983656 3.281894 2.067826 2.256962 21 22 23 21 H 0.000000 22 C 2.256949 0.000000 23 H 2.797957 1.075371 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044204 -0.699106 -0.701382 2 6 0 2.044021 0.699846 -0.700986 3 6 0 1.098576 1.353193 0.094483 4 6 0 1.098897 -1.353180 0.093690 5 1 0 2.643607 -1.246736 -1.422728 6 1 0 2.643240 1.248046 -1.422053 7 1 0 0.951614 2.428638 0.000739 8 1 0 0.952541 -2.428683 -0.000469 9 6 0 0.709087 -0.772223 1.431610 10 1 0 -0.280058 -1.161206 1.733116 11 1 0 1.425311 -1.144361 2.189245 12 6 0 0.708917 0.771370 1.432062 13 1 0 1.425072 1.143227 2.189902 14 1 0 -0.280309 1.159958 1.733814 15 6 0 -2.390738 -0.000170 0.328733 16 1 0 -3.415136 -0.000167 -0.070191 17 1 0 -2.325286 -0.000375 1.424109 18 8 0 -1.698631 1.160641 -0.179331 19 8 0 -1.698459 -1.160670 -0.179795 20 6 0 -0.637300 0.703853 -0.984346 21 1 0 -0.397549 1.399377 -1.768664 22 6 0 -0.637165 -0.703403 -0.984625 23 1 0 -0.397324 -1.398579 -1.769244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9133717 1.0880436 1.0129422 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 659.7511277424 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000371 0.000004 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486517554 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014532704 0.013703934 0.000765317 2 6 0.014545236 -0.013705790 0.000748073 3 6 -0.020093255 -0.002835490 -0.008613217 4 6 -0.020064167 0.002850130 -0.008594440 5 1 -0.000295556 -0.000655082 -0.001656966 6 1 -0.000295893 0.000655440 -0.001656645 7 1 0.003958711 0.000266129 0.000412622 8 1 0.003937205 -0.000253813 0.000396968 9 6 0.000122444 -0.007161911 0.009782566 10 1 0.006346111 -0.000178177 -0.002328068 11 1 -0.003456055 0.001249690 -0.003357178 12 6 0.000118099 0.007154654 0.009784768 13 1 -0.003457021 -0.001248086 -0.003358545 14 1 0.006346651 0.000182315 -0.002328142 15 6 0.016960272 0.000003856 -0.015202790 16 1 -0.001030264 -0.000001399 0.006692717 17 1 -0.005926819 -0.000000806 -0.001873829 18 8 -0.006748335 -0.013218441 -0.002362281 19 8 -0.006741264 0.013219332 -0.002358456 20 6 0.004216136 0.018698072 0.020279815 21 1 -0.003582930 -0.004767817 -0.007714630 22 6 0.004201528 -0.018736414 0.020249517 23 1 -0.003593536 0.004779675 -0.007707177 ------------------------------------------------------------------- Cartesian Forces: Max 0.020279815 RMS 0.008551418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011328918 RMS 0.002848739 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 --- 0.00025 0.00177 0.00280 0.00692 0.01326 Eigenvalues --- 0.01360 0.01437 0.01458 0.01562 0.01863 Eigenvalues --- 0.02140 0.02193 0.02305 0.02368 0.02574 Eigenvalues --- 0.03148 0.03315 0.03575 0.03631 0.04290 Eigenvalues --- 0.04560 0.04728 0.05129 0.05262 0.05309 Eigenvalues --- 0.05448 0.06150 0.06169 0.07726 0.08438 Eigenvalues --- 0.08817 0.09451 0.10976 0.11776 0.12049 Eigenvalues --- 0.12590 0.15417 0.16216 0.16740 0.18848 Eigenvalues --- 0.22892 0.23901 0.25480 0.26079 0.27458 Eigenvalues --- 0.28176 0.29745 0.30384 0.30993 0.31928 Eigenvalues --- 0.33139 0.33909 0.35163 0.35182 0.36038 Eigenvalues --- 0.36122 0.38802 0.38924 0.40573 0.40712 Eigenvalues --- 0.428261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D83 D80 D81 1 0.45299 0.45262 -0.23700 0.23699 -0.22936 D78 D82 D79 A41 A40 1 0.22934 -0.22934 0.22932 -0.15211 -0.15207 RFO step: Lambda0=1.040077427D-03 Lambda=-1.48364092D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.02225888 RMS(Int)= 0.00070739 Iteration 2 RMS(Cart)= 0.00056180 RMS(Int)= 0.00044116 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00044116 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64364 -0.01046 0.00000 -0.01277 -0.01249 2.63115 R2 2.64127 0.01132 0.00000 0.01291 0.01305 2.65431 R3 2.05235 0.00127 0.00000 0.00116 0.00116 2.05351 R4 2.64123 0.01133 0.00000 0.01292 0.01305 2.65428 R5 2.05235 0.00127 0.00000 0.00116 0.00116 2.05351 R6 2.05882 -0.00031 0.00000 -0.00012 -0.00012 2.05870 R7 2.85309 0.00235 0.00000 0.00438 0.00408 2.85717 R8 4.05247 -0.00346 0.00000 0.00000 0.00000 4.05248 R9 2.05884 -0.00031 0.00000 -0.00012 -0.00012 2.05872 R10 2.85311 0.00235 0.00000 0.00438 0.00408 2.85718 R11 4.05252 -0.00346 0.00000 0.00000 0.00000 4.05252 R12 2.08780 -0.00555 0.00000 -0.00590 -0.00664 2.08116 R13 2.09195 -0.00495 0.00000 -0.00511 -0.00511 2.08684 R14 2.91697 0.00296 0.00000 0.00517 0.00382 2.92079 R15 4.48227 0.00150 0.00000 0.19098 0.19137 4.67364 R16 2.09195 -0.00496 0.00000 -0.00511 -0.00511 2.08684 R17 2.08780 -0.00555 0.00000 -0.00589 -0.00664 2.08116 R18 4.48157 0.00150 0.00000 0.19089 0.19128 4.67285 R19 2.07744 -0.00144 0.00000 0.00211 0.00211 2.07954 R20 2.07365 -0.00210 0.00000 -0.00067 -0.00019 2.07346 R21 2.72843 -0.00978 0.00000 -0.01414 -0.01406 2.71437 R22 2.72842 -0.00978 0.00000 -0.01414 -0.01406 2.71437 R23 2.66118 -0.00619 0.00000 -0.00653 -0.00615 2.65503 R24 2.66122 -0.00620 0.00000 -0.00654 -0.00616 2.65506 R25 2.03213 0.00176 0.00000 0.00380 0.00380 2.03593 R26 2.65933 0.00389 0.00000 0.01302 0.01297 2.67230 R27 2.03216 0.00175 0.00000 0.00380 0.00380 2.03595 A1 2.05750 -0.00021 0.00000 -0.00109 -0.00124 2.05626 A2 2.09959 0.00001 0.00000 0.00273 0.00279 2.10238 A3 2.11195 -0.00010 0.00000 -0.00243 -0.00236 2.10959 A4 2.05749 -0.00021 0.00000 -0.00109 -0.00124 2.05624 A5 2.09960 0.00001 0.00000 0.00273 0.00279 2.10239 A6 2.11196 -0.00010 0.00000 -0.00243 -0.00236 2.10959 A7 2.09868 -0.00123 0.00000 -0.00818 -0.00834 2.09034 A8 2.09285 -0.00041 0.00000 -0.00582 -0.00608 2.08677 A9 1.69078 0.00497 0.00000 0.02121 0.02146 1.71224 A10 2.00625 0.00014 0.00000 0.00203 0.00206 2.00830 A11 1.71774 0.00032 0.00000 0.00951 0.00949 1.72724 A12 1.69118 -0.00203 0.00000 -0.00387 -0.00409 1.68709 A13 2.09861 -0.00123 0.00000 -0.00818 -0.00834 2.09028 A14 2.09282 -0.00041 0.00000 -0.00582 -0.00608 2.08674 A15 1.69078 0.00497 0.00000 0.02122 0.02147 1.71225 A16 2.00617 0.00014 0.00000 0.00204 0.00207 2.00825 A17 1.71823 0.00031 0.00000 0.00942 0.00940 1.72763 A18 1.69107 -0.00202 0.00000 -0.00385 -0.00406 1.68700 A19 1.91507 -0.00025 0.00000 -0.00401 -0.00391 1.91116 A20 1.88608 0.00041 0.00000 0.00245 0.00252 1.88860 A21 1.96609 -0.00107 0.00000 -0.00272 -0.00248 1.96361 A22 1.84847 -0.00030 0.00000 0.00276 0.00305 1.85152 A23 1.93040 0.00084 0.00000 0.00080 0.00022 1.93061 A24 1.91350 0.00041 0.00000 0.00112 0.00101 1.91451 A25 2.17017 -0.00077 0.00000 0.01998 0.01978 2.18996 A26 1.96609 -0.00106 0.00000 -0.00272 -0.00248 1.96361 A27 1.88608 0.00041 0.00000 0.00245 0.00252 1.88860 A28 1.91507 -0.00025 0.00000 -0.00401 -0.00391 1.91116 A29 1.91350 0.00041 0.00000 0.00111 0.00100 1.91451 A30 1.93040 0.00083 0.00000 0.00080 0.00022 1.93062 A31 1.84847 -0.00030 0.00000 0.00276 0.00304 1.85151 A32 2.17041 -0.00077 0.00000 0.02002 0.01982 2.19023 A33 2.00183 -0.00432 0.00000 -0.01984 -0.02021 1.98163 A34 1.89546 0.00094 0.00000 0.00651 0.00656 1.90202 A35 1.89546 0.00094 0.00000 0.00651 0.00656 1.90202 A36 1.89950 -0.00019 0.00000 0.00198 0.00246 1.90197 A37 1.89952 -0.00019 0.00000 0.00198 0.00246 1.90198 A38 1.86757 0.00334 0.00000 0.00438 0.00351 1.87108 A39 1.02267 0.00022 0.00000 -0.04674 -0.04566 0.97701 A40 1.75338 -0.00054 0.00000 -0.05385 -0.05462 1.69876 A41 1.75351 -0.00054 0.00000 -0.05387 -0.05464 1.69888 A42 1.87721 0.00036 0.00000 0.00205 0.00151 1.87872 A43 1.87722 0.00036 0.00000 0.00205 0.00151 1.87873 A44 1.79698 0.00461 0.00000 0.00812 0.00841 1.80539 A45 1.56140 0.00252 0.00000 0.03224 0.03239 1.59379 A46 1.87844 -0.00033 0.00000 -0.00241 -0.00245 1.87600 A47 1.95537 0.00283 0.00000 0.01272 0.01216 1.96753 A48 1.90134 -0.00202 0.00000 -0.00485 -0.00516 1.89618 A49 2.27394 -0.00423 0.00000 -0.02942 -0.02950 2.24444 A50 1.79706 0.00461 0.00000 0.00812 0.00840 1.80546 A51 1.87861 -0.00035 0.00000 -0.00246 -0.00249 1.87612 A52 1.56125 0.00253 0.00000 0.03227 0.03242 1.59367 A53 1.90130 -0.00202 0.00000 -0.00484 -0.00515 1.89615 A54 1.95537 0.00282 0.00000 0.01271 0.01216 1.96753 A55 2.27394 -0.00423 0.00000 -0.02942 -0.02950 2.24444 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D2 -2.96348 0.00191 0.00000 0.00520 0.00528 -2.95820 D3 2.96357 -0.00191 0.00000 -0.00523 -0.00531 2.95826 D4 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00004 D5 2.96416 0.00050 0.00000 0.01224 0.01205 2.97622 D6 -0.63172 -0.00322 0.00000 -0.01719 -0.01709 -0.64881 D7 1.14939 -0.00266 0.00000 -0.01013 -0.01030 1.13910 D8 0.00195 0.00241 0.00000 0.01694 0.01682 0.01877 D9 2.68925 -0.00131 0.00000 -0.01249 -0.01233 2.67692 D10 -1.81282 -0.00075 0.00000 -0.00543 -0.00553 -1.81835 D11 -2.96376 -0.00051 0.00000 -0.01231 -0.01212 -2.97589 D12 0.63169 0.00322 0.00000 0.01719 0.01709 0.64878 D13 -1.14956 0.00267 0.00000 0.01017 0.01033 -1.13923 D14 -0.00158 -0.00242 0.00000 -0.01701 -0.01689 -0.01846 D15 -2.68930 0.00131 0.00000 0.01249 0.01233 -2.67698 D16 1.81263 0.00076 0.00000 0.00547 0.00557 1.81820 D17 -0.60113 -0.00279 0.00000 -0.01570 -0.01571 -0.61685 D18 1.51545 -0.00267 0.00000 -0.01434 -0.01430 1.50115 D19 -2.75991 -0.00293 0.00000 -0.01184 -0.01138 -2.77129 D20 2.97142 0.00109 0.00000 0.01473 0.01466 2.98608 D21 -1.19519 0.00121 0.00000 0.01609 0.01607 -1.17912 D22 0.81264 0.00095 0.00000 0.01859 0.01899 0.83163 D23 1.17989 0.00172 0.00000 0.00551 0.00556 1.18545 D24 -2.98671 0.00184 0.00000 0.00687 0.00697 -2.97975 D25 -0.97889 0.00158 0.00000 0.00937 0.00989 -0.96900 D26 3.01628 -0.00219 0.00000 -0.01024 -0.01053 3.00576 D27 -1.30325 0.00173 0.00000 0.01145 0.01130 -1.29196 D28 1.00921 -0.00190 0.00000 -0.00754 -0.00758 1.00163 D29 -1.13665 -0.00215 0.00000 -0.01119 -0.01120 -1.14786 D30 0.82700 0.00177 0.00000 0.01050 0.01062 0.83762 D31 3.13946 -0.00186 0.00000 -0.00849 -0.00826 3.13121 D32 0.89803 -0.00239 0.00000 -0.00798 -0.00803 0.89000 D33 2.86168 0.00152 0.00000 0.01371 0.01379 2.87548 D34 -1.10904 -0.00210 0.00000 -0.00528 -0.00508 -1.11412 D35 2.75989 0.00293 0.00000 0.01189 0.01143 2.77131 D36 -1.51547 0.00267 0.00000 0.01439 0.01435 -1.50112 D37 0.60111 0.00279 0.00000 0.01575 0.01577 0.61687 D38 -0.81307 -0.00094 0.00000 -0.01848 -0.01888 -0.83195 D39 1.19476 -0.00120 0.00000 -0.01598 -0.01596 1.17880 D40 -2.97185 -0.00108 0.00000 -0.01462 -0.01454 -2.98639 D41 0.97893 -0.00158 0.00000 -0.00934 -0.00987 0.96907 D42 2.98676 -0.00184 0.00000 -0.00684 -0.00694 2.97982 D43 -1.17984 -0.00172 0.00000 -0.00548 -0.00553 -1.18537 D44 -3.01608 0.00219 0.00000 0.01025 0.01054 -3.00554 D45 -1.00896 0.00189 0.00000 0.00754 0.00758 -1.00138 D46 1.30349 -0.00173 0.00000 -0.01144 -0.01129 1.29220 D47 1.13680 0.00215 0.00000 0.01120 0.01122 1.14802 D48 -3.13926 0.00186 0.00000 0.00850 0.00826 -3.13099 D49 -0.82681 -0.00177 0.00000 -0.01049 -0.01061 -0.83742 D50 -0.89788 0.00240 0.00000 0.00799 0.00804 -0.88984 D51 1.10924 0.00210 0.00000 0.00528 0.00509 1.11433 D52 -2.86150 -0.00152 0.00000 -0.01370 -0.01378 -2.87528 D53 -1.70643 0.00049 0.00000 0.01866 0.01914 -1.68730 D54 2.54507 0.00030 0.00000 0.01628 0.01648 2.56155 D55 0.47310 -0.00046 0.00000 0.01290 0.01338 0.48648 D56 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D57 -2.10087 -0.00010 0.00000 -0.00213 -0.00229 -2.10316 D58 2.15027 -0.00048 0.00000 -0.00662 -0.00673 2.14354 D59 -2.15024 0.00047 0.00000 0.00655 0.00666 -2.14358 D60 2.03206 0.00037 0.00000 0.00446 0.00441 2.03647 D61 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D62 2.10090 0.00010 0.00000 0.00206 0.00222 2.10312 D63 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D64 -2.03202 -0.00037 0.00000 -0.00453 -0.00448 -2.03650 D65 -0.51106 0.00065 0.00000 -0.00660 -0.00743 -0.51849 D66 1.16368 0.00036 0.00000 -0.04374 -0.04280 1.12088 D67 1.70624 -0.00049 0.00000 -0.01863 -0.01911 1.68714 D68 -0.47329 0.00046 0.00000 -0.01288 -0.01335 -0.48665 D69 -2.54527 -0.00029 0.00000 -0.01625 -0.01645 -2.56172 D70 0.51117 -0.00065 0.00000 0.00659 0.00742 0.51859 D71 -1.16334 -0.00036 0.00000 0.04371 0.04277 -1.12057 D72 2.62063 -0.00005 0.00000 0.02960 0.02796 2.64858 D73 -2.62086 0.00005 0.00000 -0.02960 -0.02796 -2.64881 D74 -1.53573 -0.00194 0.00000 0.02590 0.02450 -1.51123 D75 -0.49403 -0.00183 0.00000 -0.03330 -0.03141 -0.52544 D76 0.49379 0.00184 0.00000 0.03330 0.03141 0.52520 D77 1.53549 0.00194 0.00000 -0.02590 -0.02450 1.51099 D78 -2.02768 -0.00471 0.00000 0.05228 0.05252 -1.97516 D79 2.06527 0.00016 0.00000 0.07138 0.07173 2.13700 D80 0.01536 -0.00134 0.00000 0.06562 0.06560 0.08096 D81 2.02769 0.00471 0.00000 -0.05230 -0.05254 1.97516 D82 -2.06525 -0.00016 0.00000 -0.07139 -0.07175 -2.13699 D83 -0.01534 0.00134 0.00000 -0.06564 -0.06562 -0.08096 D84 -2.00016 -0.00014 0.00000 -0.04039 -0.04012 -2.04029 D85 2.62939 -0.00564 0.00000 -0.08302 -0.08338 2.54601 D86 -0.00967 0.00087 0.00000 -0.04120 -0.04099 -0.05067 D87 2.00033 0.00013 0.00000 0.04039 0.04012 2.04045 D88 0.00963 -0.00087 0.00000 0.04124 0.04103 0.05067 D89 -2.62937 0.00564 0.00000 0.08305 0.08341 -2.54596 D90 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D91 1.93674 0.00422 0.00000 0.00591 0.00607 1.94281 D92 -1.83017 -0.00092 0.00000 -0.02728 -0.02690 -1.85707 D93 -1.93683 -0.00422 0.00000 -0.00594 -0.00611 -1.94294 D94 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D95 2.51631 -0.00514 0.00000 -0.03322 -0.03300 2.48331 D96 1.82999 0.00092 0.00000 0.02727 0.02689 1.85687 D97 -2.51634 0.00513 0.00000 0.03319 0.03297 -2.48338 D98 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.011444 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.179984 0.001800 NO RMS Displacement 0.022298 0.001200 NO Predicted change in Energy=-3.775221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378703 0.084397 -0.000356 2 6 0 0.378524 1.476741 0.000085 3 6 0 -0.575983 2.131752 0.795532 4 6 0 -0.575653 -0.571391 0.794661 5 1 0 0.977045 -0.466130 -0.721297 6 1 0 0.976691 2.027885 -0.720531 7 1 0 -0.709148 3.209093 0.703674 8 1 0 -0.708263 -1.648764 0.702282 9 6 0 -0.949588 0.006896 2.140679 10 1 0 -1.933726 -0.381102 2.446945 11 1 0 -0.227631 -0.365378 2.888800 12 6 0 -0.949793 1.552513 2.141168 13 1 0 -0.227947 1.924504 2.889539 14 1 0 -1.934038 1.940061 2.447664 15 6 0 -4.096191 0.779962 1.036679 16 1 0 -5.105545 0.779975 0.598288 17 1 0 -4.095002 0.779729 2.133909 18 8 0 -3.383826 1.936298 0.569112 19 8 0 -3.383638 -0.376050 0.568602 20 6 0 -2.334101 1.487448 -0.249780 21 1 0 -2.125735 2.159755 -1.065445 22 6 0 -2.333972 0.073329 -0.250104 23 1 0 -2.125537 -0.598573 -1.066099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392345 0.000000 3 C 2.395105 1.404585 0.000000 4 C 1.404602 2.395131 2.703144 0.000000 5 H 1.086669 2.157167 3.385508 2.172575 0.000000 6 H 2.157172 1.086670 2.172564 3.385531 2.494016 7 H 3.382721 2.163125 1.089419 3.783935 4.287314 8 H 2.163109 3.382746 3.783979 1.089428 2.503091 9 C 2.520792 2.916585 2.542442 1.511955 3.482324 10 H 3.399014 3.845153 3.299253 2.147234 4.303205 11 H 2.986161 3.479296 3.277007 2.132833 3.807124 12 C 2.916572 2.520795 1.511949 2.542446 3.997666 13 H 3.479298 2.986176 2.132826 3.277027 4.495028 14 H 3.845135 3.399008 2.147231 3.299246 4.930160 15 C 4.645850 4.645762 3.778539 3.778745 5.511892 16 H 5.560501 5.560426 4.731082 4.731244 6.347597 17 H 5.005258 5.005144 4.000339 4.000616 5.952313 18 O 4.232074 3.832787 2.823730 3.771633 5.143347 19 O 3.832875 4.232010 3.771405 2.823835 4.548353 20 C 3.064322 2.724129 2.144478 2.902037 3.873305 21 H 3.422533 2.805917 2.421931 3.649919 4.079333 22 C 2.724170 3.064277 2.901894 2.144501 3.387606 23 H 2.805971 3.422572 3.649858 2.421840 3.124491 6 7 8 9 10 6 H 0.000000 7 H 2.503132 0.000000 8 H 4.287333 4.857858 0.000000 9 C 3.997683 3.518076 2.206454 0.000000 10 H 4.930178 4.174696 2.480439 1.101303 0.000000 11 H 4.495038 4.217045 2.580494 1.104308 1.762454 12 C 3.482333 2.206481 3.518083 1.545617 2.191002 13 H 3.807158 2.580645 4.216995 2.181462 2.901963 14 H 4.303199 2.480383 4.174752 2.191006 2.321163 15 C 5.511736 4.181343 4.181936 3.423092 2.830755 16 H 6.347453 5.023945 5.024507 4.499844 3.850463 17 H 5.952125 4.405836 4.406489 3.238973 2.473184 18 O 4.548151 2.965133 4.475382 3.481081 3.316533 19 O 5.143272 4.474862 2.965688 2.922785 2.372855 20 C 3.387480 2.552177 3.658634 3.134199 3.305164 21 H 3.124324 2.497521 4.431580 4.036998 4.339321 22 C 3.873253 3.658246 2.552562 2.763471 2.764195 23 H 4.079402 4.431318 2.497746 3.468843 3.524991 11 12 13 14 15 11 H 0.000000 12 C 2.181462 0.000000 13 H 2.289881 1.104309 0.000000 14 H 2.901977 1.101305 1.762453 0.000000 15 C 4.439360 3.422945 4.439186 2.830480 0.000000 16 H 5.509294 4.499730 5.509150 3.850253 1.100446 17 H 4.103376 3.238763 4.103121 2.472767 1.097230 18 O 4.543152 2.922870 3.917154 2.372943 1.436383 19 O 3.917118 3.480793 4.542871 3.316109 1.436381 20 C 4.209616 2.763544 3.805552 2.764257 2.293573 21 H 5.061141 3.468999 4.393045 3.525188 3.194598 22 C 3.805503 3.134026 4.209459 3.304934 2.293590 23 H 4.392909 4.036844 5.061011 4.339109 3.194607 16 17 18 19 20 16 H 0.000000 17 H 1.838295 0.000000 18 O 2.074186 2.071717 0.000000 19 O 2.074183 2.071726 2.312347 0.000000 20 C 2.983394 3.046902 1.404981 2.289957 0.000000 21 H 3.681178 4.002293 2.074730 3.268446 1.077368 22 C 2.983409 3.046924 2.289970 1.404998 1.414120 23 H 3.681171 4.002319 3.268452 2.074749 2.249747 21 22 23 21 H 0.000000 22 C 2.249738 0.000000 23 H 2.758328 1.077379 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063203 -0.695834 -0.703016 2 6 0 2.063045 0.696511 -0.702649 3 6 0 1.103066 1.351580 0.086137 4 6 0 1.103355 -1.351564 0.085411 5 1 0 2.666512 -1.246409 -1.419769 6 1 0 2.666196 1.247607 -1.419136 7 1 0 0.970559 2.428918 -0.006697 8 1 0 0.971369 -2.428939 -0.007828 9 6 0 0.720122 -0.773199 1.428777 10 1 0 -0.266119 -1.161164 1.728244 11 1 0 1.436877 -1.145445 2.181898 12 6 0 0.719940 0.772418 1.429184 13 1 0 1.436595 1.144436 2.182514 14 1 0 -0.266396 1.159999 1.728839 15 6 0 -2.418750 -0.000138 0.302982 16 1 0 -3.425045 -0.000131 -0.142386 17 1 0 -2.425157 -0.000312 1.400194 18 8 0 -1.703146 1.156161 -0.159704 19 8 0 -1.702994 -1.156186 -0.160090 20 6 0 -0.647785 0.707251 -0.971286 21 1 0 -0.433766 1.379511 -1.785525 22 6 0 -0.647679 -0.706869 -0.971534 23 1 0 -0.433612 -1.378818 -1.786032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9259766 1.0772377 1.0021158 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 658.8308585696 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.49D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000521 0.000004 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490308477 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010651296 0.009518526 0.000815173 2 6 0.010659975 -0.009520557 0.000803458 3 6 -0.020572595 -0.004294898 -0.010002234 4 6 -0.020549231 0.004308042 -0.009984658 5 1 -0.000211494 -0.000492272 -0.001132987 6 1 -0.000211630 0.000492462 -0.001132692 7 1 0.003327401 0.000235636 0.000551202 8 1 0.003309479 -0.000226765 0.000538635 9 6 0.000930765 -0.005621891 0.007244621 10 1 0.004361588 -0.000582265 -0.001478478 11 1 -0.002432255 0.000785625 -0.002341392 12 6 0.000927372 0.005616797 0.007247024 13 1 -0.002433118 -0.000784325 -0.002342222 14 1 0.004362755 0.000585283 -0.001478577 15 6 0.012746922 0.000002473 -0.009969553 16 1 -0.001101866 -0.000000923 0.005029424 17 1 -0.004402967 -0.000000936 -0.001942301 18 8 -0.005657017 -0.009319515 -0.002625131 19 8 -0.005651845 0.009320463 -0.002621930 20 6 0.009238233 0.016384117 0.018267609 21 1 -0.003256453 -0.003983790 -0.005846512 22 6 0.009228706 -0.016413794 0.018242127 23 1 -0.003264019 0.003992505 -0.005840607 ------------------------------------------------------------------- Cartesian Forces: Max 0.020572595 RMS 0.007434713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007932562 RMS 0.002262881 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 --- -0.00008 0.00176 0.00281 0.00687 0.01326 Eigenvalues --- 0.01360 0.01438 0.01461 0.01560 0.01862 Eigenvalues --- 0.02139 0.02197 0.02304 0.02363 0.02574 Eigenvalues --- 0.03145 0.03311 0.03581 0.03630 0.04287 Eigenvalues --- 0.04556 0.04723 0.05134 0.05257 0.05301 Eigenvalues --- 0.05444 0.06146 0.06169 0.07718 0.08435 Eigenvalues --- 0.08813 0.09448 0.10967 0.11775 0.12045 Eigenvalues --- 0.12581 0.15401 0.16198 0.16703 0.18789 Eigenvalues --- 0.22865 0.23893 0.25465 0.26068 0.27455 Eigenvalues --- 0.28117 0.29721 0.30384 0.30987 0.31918 Eigenvalues --- 0.33135 0.33907 0.35163 0.35182 0.36037 Eigenvalues --- 0.36123 0.38802 0.38924 0.40561 0.40704 Eigenvalues --- 0.428171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D83 D80 D81 1 0.46285 0.46255 -0.23590 0.23589 -0.23025 D78 D82 D79 A41 A40 1 0.23024 -0.22687 0.22686 -0.14888 -0.14886 RFO step: Lambda0=7.912164098D-04 Lambda=-1.01711214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.02222718 RMS(Int)= 0.00061251 Iteration 2 RMS(Cart)= 0.00050025 RMS(Int)= 0.00035031 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00035030 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63115 -0.00771 0.00000 -0.01135 -0.01113 2.62002 R2 2.65431 0.00789 0.00000 0.01258 0.01269 2.66700 R3 2.05351 0.00089 0.00000 0.00094 0.00094 2.05444 R4 2.65428 0.00790 0.00000 0.01259 0.01270 2.66698 R5 2.05351 0.00088 0.00000 0.00094 0.00094 2.05445 R6 2.05870 -0.00022 0.00000 -0.00006 -0.00006 2.05864 R7 2.85717 0.00175 0.00000 0.00448 0.00426 2.86143 R8 4.05248 -0.00793 0.00000 0.00000 0.00000 4.05248 R9 2.05872 -0.00022 0.00000 -0.00007 -0.00007 2.05865 R10 2.85718 0.00175 0.00000 0.00447 0.00426 2.86144 R11 4.05252 -0.00793 0.00000 0.00000 0.00000 4.05252 R12 2.08116 -0.00381 0.00000 -0.00414 -0.00473 2.07643 R13 2.08684 -0.00344 0.00000 -0.00418 -0.00418 2.08266 R14 2.92079 0.00276 0.00000 0.00585 0.00483 2.92563 R15 4.67364 0.00094 0.00000 0.19387 0.19412 4.86776 R16 2.08684 -0.00344 0.00000 -0.00418 -0.00418 2.08266 R17 2.08116 -0.00381 0.00000 -0.00414 -0.00473 2.07643 R18 4.67285 0.00094 0.00000 0.19383 0.19408 4.86693 R19 2.07954 -0.00099 0.00000 0.00189 0.00189 2.08143 R20 2.07346 -0.00186 0.00000 -0.00126 -0.00092 2.07254 R21 2.71437 -0.00670 0.00000 -0.01154 -0.01151 2.70286 R22 2.71437 -0.00670 0.00000 -0.01154 -0.01151 2.70286 R23 2.65503 -0.00407 0.00000 -0.00486 -0.00455 2.65048 R24 2.65506 -0.00407 0.00000 -0.00487 -0.00456 2.65050 R25 2.03593 0.00131 0.00000 0.00389 0.00389 2.03982 R26 2.67230 0.00389 0.00000 0.01428 0.01428 2.68658 R27 2.03595 0.00130 0.00000 0.00388 0.00388 2.03983 A1 2.05626 -0.00018 0.00000 -0.00115 -0.00127 2.05500 A2 2.10238 0.00003 0.00000 0.00280 0.00284 2.10523 A3 2.10959 -0.00009 0.00000 -0.00213 -0.00207 2.10752 A4 2.05624 -0.00018 0.00000 -0.00115 -0.00126 2.05498 A5 2.10239 0.00003 0.00000 0.00280 0.00284 2.10523 A6 2.10959 -0.00009 0.00000 -0.00213 -0.00207 2.10752 A7 2.09034 -0.00107 0.00000 -0.00849 -0.00871 2.08163 A8 2.08677 -0.00029 0.00000 -0.00710 -0.00738 2.07939 A9 1.71224 0.00332 0.00000 0.01980 0.01998 1.73222 A10 2.00830 0.00001 0.00000 0.00094 0.00089 2.00919 A11 1.72724 0.00053 0.00000 0.01201 0.01199 1.73923 A12 1.68709 -0.00106 0.00000 -0.00067 -0.00077 1.68632 A13 2.09028 -0.00107 0.00000 -0.00848 -0.00870 2.08158 A14 2.08674 -0.00028 0.00000 -0.00710 -0.00738 2.07936 A15 1.71225 0.00333 0.00000 0.01981 0.01999 1.73223 A16 2.00825 0.00001 0.00000 0.00095 0.00090 2.00915 A17 1.72763 0.00052 0.00000 0.01191 0.01190 1.73953 A18 1.68700 -0.00106 0.00000 -0.00065 -0.00075 1.68626 A19 1.91116 -0.00037 0.00000 -0.00457 -0.00448 1.90668 A20 1.88860 0.00045 0.00000 0.00224 0.00229 1.89089 A21 1.96361 -0.00100 0.00000 -0.00271 -0.00252 1.96109 A22 1.85152 -0.00027 0.00000 0.00258 0.00281 1.85432 A23 1.93061 0.00078 0.00000 0.00166 0.00119 1.93180 A24 1.91451 0.00044 0.00000 0.00113 0.00105 1.91556 A25 2.18996 -0.00096 0.00000 0.01357 0.01327 2.20323 A26 1.96361 -0.00100 0.00000 -0.00270 -0.00252 1.96109 A27 1.88860 0.00045 0.00000 0.00224 0.00229 1.89088 A28 1.91116 -0.00037 0.00000 -0.00457 -0.00448 1.90669 A29 1.91451 0.00044 0.00000 0.00113 0.00105 1.91555 A30 1.93062 0.00078 0.00000 0.00166 0.00119 1.93181 A31 1.85151 -0.00027 0.00000 0.00258 0.00280 1.85432 A32 2.19023 -0.00096 0.00000 0.01359 0.01329 2.20352 A33 1.98163 -0.00327 0.00000 -0.01689 -0.01714 1.96448 A34 1.90202 0.00071 0.00000 0.00566 0.00572 1.90774 A35 1.90202 0.00070 0.00000 0.00566 0.00572 1.90774 A36 1.90197 -0.00008 0.00000 0.00189 0.00224 1.90421 A37 1.90198 -0.00008 0.00000 0.00189 0.00224 1.90422 A38 1.87108 0.00234 0.00000 0.00283 0.00214 1.87323 A39 0.97701 0.00054 0.00000 -0.04181 -0.04074 0.93626 A40 1.69876 -0.00094 0.00000 -0.04688 -0.04746 1.65131 A41 1.69888 -0.00094 0.00000 -0.04690 -0.04747 1.65140 A42 1.87872 0.00054 0.00000 0.00080 0.00041 1.87913 A43 1.87873 0.00054 0.00000 0.00079 0.00041 1.87914 A44 1.80539 0.00390 0.00000 0.01067 0.01089 1.81628 A45 1.59379 0.00185 0.00000 0.03468 0.03484 1.62863 A46 1.87600 -0.00003 0.00000 -0.00248 -0.00251 1.87349 A47 1.96753 0.00182 0.00000 0.00968 0.00892 1.97646 A48 1.89618 -0.00165 0.00000 -0.00501 -0.00527 1.89091 A49 2.24444 -0.00331 0.00000 -0.03072 -0.03086 2.21358 A50 1.80546 0.00390 0.00000 0.01067 0.01089 1.81635 A51 1.87612 -0.00004 0.00000 -0.00251 -0.00254 1.87358 A52 1.59367 0.00186 0.00000 0.03471 0.03487 1.62854 A53 1.89615 -0.00165 0.00000 -0.00500 -0.00526 1.89089 A54 1.96753 0.00182 0.00000 0.00968 0.00892 1.97645 A55 2.24444 -0.00331 0.00000 -0.03072 -0.03086 2.21358 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.95820 0.00149 0.00000 0.00312 0.00319 -2.95501 D3 2.95826 -0.00150 0.00000 -0.00315 -0.00322 2.95505 D4 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D5 2.97622 0.00036 0.00000 0.01479 0.01459 2.99080 D6 -0.64881 -0.00274 0.00000 -0.01876 -0.01869 -0.66750 D7 1.13910 -0.00203 0.00000 -0.00933 -0.00946 1.12964 D8 0.01877 0.00185 0.00000 0.01739 0.01725 0.03602 D9 2.67692 -0.00125 0.00000 -0.01616 -0.01603 2.66090 D10 -1.81835 -0.00054 0.00000 -0.00673 -0.00679 -1.82514 D11 -2.97589 -0.00037 0.00000 -0.01486 -0.01466 -2.99055 D12 0.64878 0.00274 0.00000 0.01877 0.01870 0.66748 D13 -1.13923 0.00204 0.00000 0.00937 0.00949 -1.12974 D14 -0.01846 -0.00186 0.00000 -0.01747 -0.01733 -0.03579 D15 -2.67698 0.00125 0.00000 0.01617 0.01603 -2.66095 D16 1.81820 0.00055 0.00000 0.00676 0.00682 1.82502 D17 -0.61685 -0.00233 0.00000 -0.01717 -0.01717 -0.63402 D18 1.50115 -0.00211 0.00000 -0.01594 -0.01590 1.48524 D19 -2.77129 -0.00237 0.00000 -0.01408 -0.01371 -2.78500 D20 2.98608 0.00092 0.00000 0.01734 0.01730 3.00337 D21 -1.17912 0.00115 0.00000 0.01857 0.01857 -1.16055 D22 0.83163 0.00088 0.00000 0.02042 0.02076 0.85239 D23 1.18545 0.00086 0.00000 0.00393 0.00395 1.18940 D24 -2.97975 0.00109 0.00000 0.00516 0.00522 -2.97453 D25 -0.96900 0.00082 0.00000 0.00701 0.00741 -0.96159 D26 3.00576 -0.00142 0.00000 -0.00878 -0.00903 2.99673 D27 -1.29196 0.00148 0.00000 0.01206 0.01196 -1.28000 D28 1.00163 -0.00134 0.00000 -0.00701 -0.00705 0.99459 D29 -1.14786 -0.00149 0.00000 -0.00902 -0.00903 -1.15689 D30 0.83762 0.00141 0.00000 0.01181 0.01195 0.84957 D31 3.13121 -0.00140 0.00000 -0.00725 -0.00705 3.12416 D32 0.89000 -0.00162 0.00000 -0.00568 -0.00574 0.88426 D33 2.87548 0.00128 0.00000 0.01515 0.01524 2.89072 D34 -1.11412 -0.00153 0.00000 -0.00392 -0.00376 -1.11788 D35 2.77131 0.00238 0.00000 0.01412 0.01374 2.78506 D36 -1.50112 0.00211 0.00000 0.01597 0.01594 -1.48518 D37 0.61687 0.00233 0.00000 0.01721 0.01721 0.63409 D38 -0.83195 -0.00087 0.00000 -0.02032 -0.02065 -0.85261 D39 1.17880 -0.00114 0.00000 -0.01846 -0.01846 1.16034 D40 -2.98639 -0.00091 0.00000 -0.01723 -0.01718 -3.00358 D41 0.96907 -0.00082 0.00000 -0.00700 -0.00740 0.96167 D42 2.97982 -0.00109 0.00000 -0.00514 -0.00520 2.97462 D43 -1.18537 -0.00086 0.00000 -0.00391 -0.00393 -1.18930 D44 -3.00554 0.00142 0.00000 0.00878 0.00904 -2.99651 D45 -1.00138 0.00134 0.00000 0.00701 0.00704 -0.99433 D46 1.29220 -0.00148 0.00000 -0.01205 -0.01196 1.28024 D47 1.14802 0.00149 0.00000 0.00903 0.00905 1.15707 D48 -3.13099 0.00140 0.00000 0.00726 0.00705 -3.12394 D49 -0.83742 -0.00141 0.00000 -0.01181 -0.01195 -0.84937 D50 -0.88984 0.00162 0.00000 0.00570 0.00575 -0.88408 D51 1.11433 0.00153 0.00000 0.00392 0.00376 1.11809 D52 -2.87528 -0.00128 0.00000 -0.01514 -0.01524 -2.89052 D53 -1.68730 0.00063 0.00000 0.02436 0.02474 -1.66256 D54 2.56155 0.00043 0.00000 0.02263 0.02279 2.58434 D55 0.48648 -0.00036 0.00000 0.01886 0.01923 0.50570 D56 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D57 -2.10316 -0.00021 0.00000 -0.00186 -0.00198 -2.10515 D58 2.14354 -0.00062 0.00000 -0.00667 -0.00675 2.13679 D59 -2.14358 0.00062 0.00000 0.00662 0.00670 -2.13688 D60 2.03647 0.00040 0.00000 0.00478 0.00474 2.04121 D61 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D62 2.10312 0.00021 0.00000 0.00181 0.00193 2.10505 D63 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D64 -2.03650 -0.00040 0.00000 -0.00483 -0.00479 -2.04129 D65 -0.51849 0.00048 0.00000 -0.01364 -0.01421 -0.53270 D66 1.12088 0.00001 0.00000 -0.04251 -0.04185 1.07903 D67 1.68714 -0.00063 0.00000 -0.02434 -0.02471 1.66242 D68 -0.48665 0.00036 0.00000 -0.01885 -0.01921 -0.50585 D69 -2.56172 -0.00043 0.00000 -0.02261 -0.02276 -2.58448 D70 0.51859 -0.00048 0.00000 0.01364 0.01420 0.53280 D71 -1.12057 -0.00001 0.00000 0.04248 0.04183 -1.07873 D72 2.64858 -0.00021 0.00000 0.02437 0.02312 2.67170 D73 -2.64881 0.00021 0.00000 -0.02437 -0.02312 -2.67193 D74 -1.51123 -0.00156 0.00000 0.02162 0.02058 -1.49065 D75 -0.52544 -0.00114 0.00000 -0.02711 -0.02566 -0.55110 D76 0.52520 0.00115 0.00000 0.02712 0.02566 0.55086 D77 1.51099 0.00157 0.00000 -0.02162 -0.02058 1.49042 D78 -1.97516 -0.00361 0.00000 0.04677 0.04694 -1.92822 D79 2.13700 0.00005 0.00000 0.06283 0.06305 2.20005 D80 0.08096 -0.00111 0.00000 0.05803 0.05801 0.13897 D81 1.97516 0.00361 0.00000 -0.04678 -0.04696 1.92820 D82 -2.13699 -0.00005 0.00000 -0.06285 -0.06307 -2.20006 D83 -0.08096 0.00111 0.00000 -0.05804 -0.05802 -0.13899 D84 -2.04029 -0.00033 0.00000 -0.03628 -0.03603 -2.07632 D85 2.54601 -0.00472 0.00000 -0.08292 -0.08326 2.46275 D86 -0.05067 0.00080 0.00000 -0.03607 -0.03590 -0.08656 D87 2.04045 0.00033 0.00000 0.03628 0.03603 2.07648 D88 0.05067 -0.00080 0.00000 0.03611 0.03594 0.08660 D89 -2.54596 0.00472 0.00000 0.08295 0.08329 -2.46267 D90 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D91 1.94281 0.00371 0.00000 0.00875 0.00886 1.95167 D92 -1.85707 -0.00069 0.00000 -0.02890 -0.02850 -1.88557 D93 -1.94294 -0.00372 0.00000 -0.00878 -0.00889 -1.95183 D94 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D95 2.48331 -0.00441 0.00000 -0.03768 -0.03739 2.44592 D96 1.85687 0.00069 0.00000 0.02889 0.02849 1.88536 D97 -2.48338 0.00441 0.00000 0.03764 0.03735 -2.44602 D98 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 Item Value Threshold Converged? Maximum Force 0.008156 0.000450 NO RMS Force 0.002097 0.000300 NO Maximum Displacement 0.171564 0.001800 NO RMS Displacement 0.022258 0.001200 NO Predicted change in Energy=-2.888667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395239 0.087343 0.000250 2 6 0 0.395072 1.473800 0.000696 3 6 0 -0.571532 2.130370 0.792132 4 6 0 -0.571210 -0.569995 0.791261 5 1 0 0.996765 -0.466102 -0.716544 6 1 0 0.996440 2.027856 -0.715759 7 1 0 -0.688603 3.209807 0.703413 8 1 0 -0.687800 -1.649443 0.701971 9 6 0 -0.931753 0.005622 2.144590 10 1 0 -1.912010 -0.382727 2.453841 11 1 0 -0.205071 -0.366983 2.884667 12 6 0 -0.931974 1.553796 2.145075 13 1 0 -0.205431 1.926141 2.885421 14 1 0 -1.912354 1.941678 2.454532 15 6 0 -4.123052 0.779958 1.021358 16 1 0 -5.114402 0.779977 0.541353 17 1 0 -4.185790 0.779727 2.116304 18 8 0 -3.391060 1.932290 0.594685 19 8 0 -3.390869 -0.372068 0.594192 20 6 0 -2.345391 1.491210 -0.229477 21 1 0 -2.167226 2.138457 -1.074750 22 6 0 -2.345276 0.069534 -0.229806 23 1 0 -2.167069 -0.577298 -1.075399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386457 0.000000 3 C 2.394929 1.411304 0.000000 4 C 1.411317 2.394951 2.700365 0.000000 5 H 1.087165 2.153993 3.387820 2.177800 0.000000 6 H 2.153997 1.087166 2.177792 3.387841 2.493958 7 H 3.379191 2.163765 1.089385 3.782645 4.285912 8 H 2.163749 3.379207 3.782675 1.089391 2.500048 9 C 2.523049 2.917583 2.544299 1.514208 3.482498 10 H 3.400658 3.845418 3.297547 2.144059 4.303402 11 H 2.981048 3.473607 3.278684 2.134859 3.797757 12 C 2.917577 2.523056 1.514203 2.544298 3.998610 13 H 3.473642 2.981083 2.134853 3.278719 4.488012 14 H 3.845392 3.400652 2.144057 3.297520 4.931136 15 C 4.683731 4.683654 3.806501 3.806692 5.548468 16 H 5.579308 5.579247 4.745958 4.746101 6.362498 17 H 5.093418 5.093313 4.079281 4.079544 6.036224 18 O 4.253615 3.859770 2.833365 3.775133 5.169585 19 O 3.859849 4.253565 3.774922 2.833458 4.580196 20 C 3.087826 2.750167 2.144478 2.904856 3.903628 21 H 3.453827 2.857223 2.455922 3.655814 4.113743 22 C 2.750212 3.087815 2.904750 2.144501 3.419511 23 H 2.857305 3.453918 3.655801 2.455858 3.186062 6 7 8 9 10 6 H 0.000000 7 H 2.500085 0.000000 8 H 4.285924 4.859250 0.000000 9 C 3.998619 3.521777 2.209050 0.000000 10 H 4.931162 4.179357 2.484413 1.098798 0.000000 11 H 4.487979 4.217238 2.577187 1.102096 1.760539 12 C 3.482511 2.209070 3.521776 1.548174 2.192243 13 H 3.797807 2.577288 4.217218 2.182834 2.903367 14 H 4.303400 2.484378 4.179372 2.192249 2.324405 15 C 5.548335 4.219087 4.219592 3.470683 2.879679 16 H 6.362383 5.051537 5.051998 4.545828 3.907020 17 H 6.036051 4.486855 4.487442 3.344966 2.575909 18 O 4.580016 2.991177 4.488645 3.487470 3.317130 19 O 5.169534 4.488206 2.991635 2.931490 2.376012 20 C 3.419399 2.562968 3.671362 3.137122 3.301462 21 H 3.185888 2.548721 4.437750 4.054569 4.344245 22 C 3.903619 3.671073 2.563263 2.764035 2.755762 23 H 4.113874 4.437589 2.548877 3.497732 3.543791 11 12 13 14 15 11 H 0.000000 12 C 2.182837 0.000000 13 H 2.293124 1.102096 0.000000 14 H 2.903403 1.098800 1.760538 0.000000 15 C 4.487535 3.470525 4.487340 2.879369 0.000000 16 H 5.559512 4.545704 5.559347 3.906778 1.101444 17 H 4.213247 3.344747 4.212964 2.575469 1.096742 18 O 4.547659 2.931565 3.923740 2.376066 1.430291 19 O 3.923724 3.487170 4.547362 3.316668 1.430290 20 C 4.210907 2.764084 3.804100 2.755783 2.287039 21 H 5.079790 3.497849 4.424553 3.543940 3.172451 22 C 3.804073 3.136960 4.210768 3.301214 2.287052 23 H 4.424454 4.054439 5.079697 4.344023 3.172445 16 17 18 19 20 16 H 0.000000 17 H 1.828330 0.000000 18 O 2.073783 2.067686 0.000000 19 O 2.073781 2.067694 2.304358 0.000000 20 C 2.960988 3.065284 1.402575 2.289816 0.000000 21 H 3.625342 4.012926 2.080213 3.253522 1.079425 22 C 2.960993 3.065306 2.289828 1.402587 1.421676 23 H 3.625308 4.012945 3.253516 2.080226 2.241898 21 22 23 21 H 0.000000 22 C 2.241891 0.000000 23 H 2.715756 1.079433 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079000 -0.692921 -0.709168 2 6 0 2.078866 0.693537 -0.708830 3 6 0 1.107142 1.350192 0.076239 4 6 0 1.107399 -1.350173 0.075577 5 1 0 2.685171 -1.246436 -1.421984 6 1 0 2.684905 1.247522 -1.421392 7 1 0 0.990680 2.429625 -0.013324 8 1 0 0.991365 -2.429624 -0.014388 9 6 0 0.738059 -0.774442 1.426484 10 1 0 -0.244204 -1.162743 1.729369 11 1 0 1.459891 -1.147009 2.171310 12 6 0 0.737875 0.773732 1.426849 13 1 0 1.459586 1.146114 2.171885 14 1 0 -0.244492 1.161662 1.729879 15 6 0 -2.445832 -0.000111 0.282416 16 1 0 -3.434032 -0.000103 -0.204040 17 1 0 -2.515705 -0.000256 1.376931 18 8 0 -1.711044 1.152169 -0.139565 19 8 0 -1.710910 -1.152189 -0.139880 20 6 0 -0.660038 0.710999 -0.956860 21 1 0 -0.476350 1.358177 -1.801004 22 6 0 -0.659957 -0.710677 -0.957080 23 1 0 -0.476260 -1.357579 -1.801444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9361952 1.0653498 0.9906940 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.6318652923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.78D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000013 -0.001642 0.000003 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493201134 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007238179 0.006131440 0.000656487 2 6 0.007243737 -0.006133408 0.000649183 3 6 -0.021213079 -0.005554714 -0.011031013 4 6 -0.021195930 0.005566020 -0.011015316 5 1 -0.000119990 -0.000345365 -0.000699156 6 1 -0.000120011 0.000345432 -0.000698924 7 1 0.002588443 0.000180006 0.000579797 8 1 0.002574584 -0.000174196 0.000570523 9 6 0.001153467 -0.004100442 0.004902503 10 1 0.002850816 -0.000673092 -0.000734227 11 1 -0.001594217 0.000425040 -0.001531514 12 6 0.001151244 0.004097134 0.004904875 13 1 -0.001595002 -0.000423988 -0.001531891 14 1 0.002852099 0.000675109 -0.000734411 15 6 0.008917055 0.000001471 -0.005996301 16 1 -0.000977965 -0.000000551 0.003543683 17 1 -0.003109234 -0.000000959 -0.001696832 18 8 -0.004382450 -0.006038869 -0.002509063 19 8 -0.004379002 0.006039769 -0.002506736 20 6 0.013674085 0.014153494 0.016511613 21 1 -0.002610422 -0.003068568 -0.004064196 22 6 0.013668905 -0.014175353 0.016490773 23 1 -0.002615312 0.003074589 -0.004059857 ------------------------------------------------------------------- Cartesian Forces: Max 0.021213079 RMS 0.006771318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012521282 RMS 0.002002341 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00029 0.00176 0.00281 0.00682 0.01326 Eigenvalues --- 0.01360 0.01439 0.01466 0.01559 0.01859 Eigenvalues --- 0.02148 0.02200 0.02302 0.02356 0.02573 Eigenvalues --- 0.03142 0.03306 0.03585 0.03629 0.04283 Eigenvalues --- 0.04554 0.04714 0.05128 0.05248 0.05292 Eigenvalues --- 0.05438 0.06140 0.06168 0.07702 0.08427 Eigenvalues --- 0.08807 0.09441 0.10952 0.11774 0.12037 Eigenvalues --- 0.12569 0.15375 0.16171 0.16655 0.18731 Eigenvalues --- 0.22826 0.23879 0.25441 0.26053 0.27450 Eigenvalues --- 0.28036 0.29690 0.30383 0.30980 0.31890 Eigenvalues --- 0.33121 0.33898 0.35163 0.35181 0.36035 Eigenvalues --- 0.36123 0.38802 0.38924 0.40547 0.40692 Eigenvalues --- 0.428091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D83 D80 D81 1 0.46985 0.46960 -0.23411 0.23410 -0.23044 D78 D82 D79 A41 A40 1 0.23042 -0.22621 0.22620 -0.14877 -0.14875 RFO step: Lambda0=6.310772520D-04 Lambda=-6.20188520D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.02193952 RMS(Int)= 0.00054373 Iteration 2 RMS(Cart)= 0.00045175 RMS(Int)= 0.00029071 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029071 Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62002 -0.00553 0.00000 -0.00911 -0.00893 2.61110 R2 2.66700 0.00502 0.00000 0.01127 0.01135 2.67835 R3 2.05444 0.00057 0.00000 0.00068 0.00068 2.05512 R4 2.66698 0.00503 0.00000 0.01127 0.01136 2.67834 R5 2.05445 0.00057 0.00000 0.00068 0.00068 2.05512 R6 2.05864 -0.00015 0.00000 0.00000 0.00000 2.05864 R7 2.86143 0.00116 0.00000 0.00403 0.00388 2.86531 R8 4.05248 -0.01252 0.00000 0.00000 0.00000 4.05248 R9 2.05865 -0.00015 0.00000 -0.00001 -0.00001 2.05864 R10 2.86144 0.00116 0.00000 0.00402 0.00387 2.86531 R11 4.05252 -0.01252 0.00000 0.00000 0.00000 4.05252 R12 2.07643 -0.00264 0.00000 -0.00279 -0.00327 2.07316 R13 2.08266 -0.00222 0.00000 -0.00307 -0.00307 2.07959 R14 2.92563 0.00228 0.00000 0.00525 0.00443 2.93005 R15 4.86776 0.00025 0.00000 0.19729 0.19747 5.06524 R16 2.08266 -0.00222 0.00000 -0.00307 -0.00307 2.07959 R17 2.07643 -0.00264 0.00000 -0.00279 -0.00327 2.07316 R18 4.86693 0.00026 0.00000 0.19728 0.19746 5.06439 R19 2.08143 -0.00066 0.00000 0.00162 0.00162 2.08305 R20 2.07254 -0.00147 0.00000 -0.00139 -0.00114 2.07140 R21 2.70286 -0.00411 0.00000 -0.00846 -0.00846 2.69440 R22 2.70286 -0.00411 0.00000 -0.00846 -0.00846 2.69440 R23 2.65048 -0.00227 0.00000 -0.00300 -0.00275 2.64774 R24 2.65050 -0.00228 0.00000 -0.00301 -0.00275 2.64775 R25 2.03982 0.00091 0.00000 0.00356 0.00356 2.04338 R26 2.68658 0.00379 0.00000 0.01401 0.01402 2.70060 R27 2.03983 0.00091 0.00000 0.00356 0.00356 2.04339 A1 2.05500 -0.00018 0.00000 -0.00113 -0.00122 2.05378 A2 2.10523 0.00004 0.00000 0.00270 0.00273 2.10796 A3 2.10752 -0.00005 0.00000 -0.00162 -0.00157 2.10594 A4 2.05498 -0.00018 0.00000 -0.00113 -0.00122 2.05376 A5 2.10523 0.00004 0.00000 0.00270 0.00273 2.10796 A6 2.10752 -0.00005 0.00000 -0.00162 -0.00158 2.10595 A7 2.08163 -0.00090 0.00000 -0.00805 -0.00826 2.07337 A8 2.07939 -0.00012 0.00000 -0.00760 -0.00788 2.07151 A9 1.73222 0.00185 0.00000 0.01678 0.01692 1.74914 A10 2.00919 -0.00012 0.00000 -0.00036 -0.00045 2.00874 A11 1.73923 0.00067 0.00000 0.01319 0.01317 1.75240 A12 1.68632 -0.00026 0.00000 0.00198 0.00195 1.68827 A13 2.08158 -0.00090 0.00000 -0.00804 -0.00825 2.07333 A14 2.07936 -0.00012 0.00000 -0.00760 -0.00788 2.07148 A15 1.73223 0.00185 0.00000 0.01678 0.01692 1.74915 A16 2.00915 -0.00012 0.00000 -0.00035 -0.00043 2.00871 A17 1.73953 0.00066 0.00000 0.01310 0.01307 1.75260 A18 1.68626 -0.00026 0.00000 0.00200 0.00197 1.68822 A19 1.90668 -0.00044 0.00000 -0.00375 -0.00363 1.90306 A20 1.89089 0.00045 0.00000 0.00135 0.00138 1.89226 A21 1.96109 -0.00092 0.00000 -0.00232 -0.00217 1.95892 A22 1.85432 -0.00027 0.00000 0.00196 0.00215 1.85648 A23 1.93180 0.00074 0.00000 0.00191 0.00147 1.93328 A24 1.91556 0.00047 0.00000 0.00107 0.00102 1.91658 A25 2.20323 -0.00106 0.00000 0.00831 0.00792 2.21114 A26 1.96109 -0.00092 0.00000 -0.00232 -0.00217 1.95893 A27 1.89088 0.00045 0.00000 0.00135 0.00138 1.89226 A28 1.90669 -0.00044 0.00000 -0.00376 -0.00363 1.90306 A29 1.91555 0.00047 0.00000 0.00107 0.00102 1.91657 A30 1.93181 0.00074 0.00000 0.00191 0.00147 1.93328 A31 1.85432 -0.00027 0.00000 0.00196 0.00215 1.85647 A32 2.20352 -0.00106 0.00000 0.00832 0.00793 2.21145 A33 1.96448 -0.00240 0.00000 -0.01378 -0.01395 1.95054 A34 1.90774 0.00051 0.00000 0.00445 0.00453 1.91227 A35 1.90774 0.00051 0.00000 0.00445 0.00453 1.91227 A36 1.90421 0.00008 0.00000 0.00207 0.00233 1.90654 A37 1.90422 0.00008 0.00000 0.00207 0.00232 1.90655 A38 1.87323 0.00139 0.00000 0.00141 0.00085 1.87408 A39 0.93626 0.00070 0.00000 -0.03852 -0.03752 0.89875 A40 1.65131 -0.00142 0.00000 -0.04207 -0.04254 1.60876 A41 1.65140 -0.00142 0.00000 -0.04209 -0.04256 1.60885 A42 1.87913 0.00073 0.00000 -0.00040 -0.00073 1.87840 A43 1.87914 0.00073 0.00000 -0.00040 -0.00073 1.87841 A44 1.81628 0.00327 0.00000 0.01155 0.01172 1.82800 A45 1.62863 0.00107 0.00000 0.03222 0.03234 1.66097 A46 1.87349 0.00026 0.00000 -0.00231 -0.00233 1.87116 A47 1.97646 0.00098 0.00000 0.00637 0.00564 1.98210 A48 1.89091 -0.00134 0.00000 -0.00467 -0.00488 1.88603 A49 2.21358 -0.00237 0.00000 -0.02866 -0.02877 2.18481 A50 1.81635 0.00327 0.00000 0.01154 0.01171 1.82805 A51 1.87358 0.00025 0.00000 -0.00234 -0.00236 1.87122 A52 1.62854 0.00107 0.00000 0.03225 0.03236 1.66090 A53 1.89089 -0.00134 0.00000 -0.00467 -0.00488 1.88601 A54 1.97645 0.00097 0.00000 0.00637 0.00564 1.98210 A55 2.21358 -0.00236 0.00000 -0.02866 -0.02877 2.18481 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -2.95501 0.00111 0.00000 0.00045 0.00051 -2.95450 D3 2.95505 -0.00111 0.00000 -0.00048 -0.00053 2.95451 D4 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D5 2.99080 0.00021 0.00000 0.01582 0.01565 3.00645 D6 -0.66750 -0.00223 0.00000 -0.01808 -0.01803 -0.68554 D7 1.12964 -0.00145 0.00000 -0.00774 -0.00783 1.12181 D8 0.03602 0.00131 0.00000 0.01581 0.01568 0.05170 D9 2.66090 -0.00113 0.00000 -0.01810 -0.01799 2.64290 D10 -1.82514 -0.00035 0.00000 -0.00776 -0.00780 -1.83294 D11 -2.99055 -0.00021 0.00000 -0.01590 -0.01572 -3.00627 D12 0.66748 0.00223 0.00000 0.01809 0.01804 0.68552 D13 -1.12974 0.00145 0.00000 0.00777 0.00786 -1.12187 D14 -0.03579 -0.00131 0.00000 -0.01588 -0.01576 -0.05155 D15 -2.66095 0.00113 0.00000 0.01811 0.01800 -2.64295 D16 1.82502 0.00035 0.00000 0.00779 0.00783 1.83285 D17 -0.63402 -0.00187 0.00000 -0.01660 -0.01661 -0.65063 D18 1.48524 -0.00156 0.00000 -0.01581 -0.01577 1.46947 D19 -2.78500 -0.00187 0.00000 -0.01475 -0.01441 -2.79941 D20 3.00337 0.00070 0.00000 0.01813 0.01808 3.02145 D21 -1.16055 0.00101 0.00000 0.01892 0.01891 -1.14164 D22 0.85239 0.00070 0.00000 0.01998 0.02028 0.87267 D23 1.18940 0.00011 0.00000 0.00230 0.00230 1.19170 D24 -2.97453 0.00041 0.00000 0.00310 0.00314 -2.97139 D25 -0.96159 0.00011 0.00000 0.00416 0.00450 -0.95709 D26 2.99673 -0.00069 0.00000 -0.00678 -0.00699 2.98974 D27 -1.28000 0.00124 0.00000 0.01174 0.01169 -1.26831 D28 0.99459 -0.00079 0.00000 -0.00584 -0.00587 0.98872 D29 -1.15689 -0.00089 0.00000 -0.00628 -0.00630 -1.16319 D30 0.84957 0.00104 0.00000 0.01224 0.01238 0.86195 D31 3.12416 -0.00098 0.00000 -0.00534 -0.00518 3.11898 D32 0.88426 -0.00093 0.00000 -0.00330 -0.00335 0.88091 D33 2.89072 0.00100 0.00000 0.01522 0.01533 2.90605 D34 -1.11788 -0.00103 0.00000 -0.00237 -0.00223 -1.12011 D35 2.78506 0.00187 0.00000 0.01477 0.01444 2.79949 D36 -1.48518 0.00157 0.00000 0.01584 0.01580 -1.46938 D37 0.63409 0.00188 0.00000 0.01662 0.01663 0.65072 D38 -0.85261 -0.00069 0.00000 -0.01987 -0.02017 -0.87278 D39 1.16034 -0.00100 0.00000 -0.01881 -0.01881 1.14154 D40 -3.00358 -0.00069 0.00000 -0.01802 -0.01797 -3.02155 D41 0.96167 -0.00011 0.00000 -0.00414 -0.00449 0.95718 D42 2.97462 -0.00042 0.00000 -0.00308 -0.00312 2.97149 D43 -1.18930 -0.00011 0.00000 -0.00229 -0.00229 -1.19159 D44 -2.99651 0.00069 0.00000 0.00678 0.00699 -2.98952 D45 -0.99433 0.00079 0.00000 0.00583 0.00586 -0.98848 D46 1.28024 -0.00124 0.00000 -0.01175 -0.01170 1.26854 D47 1.15707 0.00089 0.00000 0.00629 0.00631 1.16338 D48 -3.12394 0.00098 0.00000 0.00534 0.00518 -3.11876 D49 -0.84937 -0.00104 0.00000 -0.01224 -0.01238 -0.86175 D50 -0.88408 0.00093 0.00000 0.00331 0.00335 -0.88073 D51 1.11809 0.00103 0.00000 0.00236 0.00222 1.12031 D52 -2.89052 -0.00100 0.00000 -0.01522 -0.01534 -2.90586 D53 -1.66256 0.00071 0.00000 0.02959 0.02990 -1.63266 D54 2.58434 0.00055 0.00000 0.02884 0.02896 2.61329 D55 0.50570 -0.00025 0.00000 0.02535 0.02564 0.53134 D56 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D57 -2.10515 -0.00029 0.00000 -0.00094 -0.00103 -2.10618 D58 2.13679 -0.00068 0.00000 -0.00513 -0.00517 2.13162 D59 -2.13688 0.00068 0.00000 0.00509 0.00513 -2.13175 D60 2.04121 0.00039 0.00000 0.00417 0.00412 2.04532 D61 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D62 2.10505 0.00029 0.00000 0.00090 0.00099 2.10605 D63 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D64 -2.04129 -0.00039 0.00000 -0.00421 -0.00416 -2.04545 D65 -0.53270 0.00033 0.00000 -0.02081 -0.02120 -0.55390 D66 1.07903 -0.00036 0.00000 -0.04421 -0.04370 1.03533 D67 1.66242 -0.00071 0.00000 -0.02957 -0.02988 1.63255 D68 -0.50585 0.00025 0.00000 -0.02533 -0.02562 -0.53147 D69 -2.58448 -0.00055 0.00000 -0.02882 -0.02893 -2.61342 D70 0.53280 -0.00033 0.00000 0.02081 0.02119 0.55399 D71 -1.07873 0.00036 0.00000 0.04418 0.04367 -1.03506 D72 2.67170 -0.00029 0.00000 0.02107 0.02006 2.69176 D73 -2.67193 0.00030 0.00000 -0.02106 -0.02005 -2.69198 D74 -1.49065 -0.00117 0.00000 0.01905 0.01823 -1.47243 D75 -0.55110 -0.00058 0.00000 -0.02308 -0.02188 -0.57298 D76 0.55086 0.00059 0.00000 0.02308 0.02189 0.57275 D77 1.49042 0.00117 0.00000 -0.01905 -0.01822 1.47220 D78 -1.92822 -0.00254 0.00000 0.04449 0.04463 -1.88359 D79 2.20005 0.00005 0.00000 0.05738 0.05751 2.25757 D80 0.13897 -0.00086 0.00000 0.05302 0.05301 0.19198 D81 1.92820 0.00254 0.00000 -0.04451 -0.04464 1.88356 D82 -2.20006 -0.00005 0.00000 -0.05739 -0.05753 -2.25759 D83 -0.13899 0.00086 0.00000 -0.05303 -0.05303 -0.19201 D84 -2.07632 -0.00062 0.00000 -0.03356 -0.03336 -2.10968 D85 2.46275 -0.00372 0.00000 -0.07784 -0.07807 2.38468 D86 -0.08656 0.00066 0.00000 -0.03267 -0.03254 -0.11910 D87 2.07648 0.00062 0.00000 0.03356 0.03336 2.10983 D88 0.08660 -0.00065 0.00000 0.03270 0.03257 0.11917 D89 -2.46267 0.00372 0.00000 0.07786 0.07809 -2.38457 D90 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D91 1.95167 0.00326 0.00000 0.00999 0.01007 1.96174 D92 -1.88557 -0.00034 0.00000 -0.02583 -0.02551 -1.91108 D93 -1.95183 -0.00326 0.00000 -0.01001 -0.01008 -1.96191 D94 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D95 2.44592 -0.00361 0.00000 -0.03585 -0.03560 2.41032 D96 1.88536 0.00034 0.00000 0.02583 0.02551 1.91087 D97 -2.44602 0.00360 0.00000 0.03582 0.03557 -2.41045 D98 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00008 Item Value Threshold Converged? Maximum Force 0.005430 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.166128 0.001800 NO RMS Displacement 0.021958 0.001200 NO Predicted change in Energy=-1.866937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408193 0.089705 0.000222 2 6 0 0.408036 1.471438 0.000671 3 6 0 -0.568476 2.129285 0.789619 4 6 0 -0.568162 -0.568898 0.788751 5 1 0 1.013223 -0.466483 -0.712031 6 1 0 1.012924 2.028230 -0.711230 7 1 0 -0.669299 3.210745 0.705748 8 1 0 -0.668581 -1.650352 0.704262 9 6 0 -0.912483 0.004457 2.149539 10 1 0 -1.888341 -0.384801 2.465354 11 1 0 -0.178668 -0.368644 2.879846 12 6 0 -0.912715 1.554973 2.150021 13 1 0 -0.179059 1.927834 2.880610 14 1 0 -1.888708 1.943750 2.466019 15 6 0 -4.150392 0.779952 1.003973 16 1 0 -5.121702 0.779978 0.482797 17 1 0 -4.273701 0.779718 2.093152 18 8 0 -3.400514 1.929032 0.616355 19 8 0 -3.400317 -0.368835 0.615871 20 6 0 -2.356146 1.494908 -0.210674 21 1 0 -2.206778 2.118127 -1.081606 22 6 0 -2.356039 0.065810 -0.211012 23 1 0 -2.206651 -0.556979 -1.082254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381733 0.000000 3 C 2.395186 1.417314 0.000000 4 C 1.417323 2.395204 2.698183 0.000000 5 H 1.087524 2.151681 3.390389 2.182570 0.000000 6 H 2.151684 1.087525 2.182564 3.390405 2.494713 7 H 3.376337 2.164018 1.089384 3.781907 4.285205 8 H 2.164003 3.376346 3.781925 1.089387 2.497177 9 C 2.524088 2.917780 2.546099 1.516258 3.481194 10 H 3.402367 3.846250 3.297083 2.141907 4.303664 11 H 2.974344 3.466954 3.280342 2.136466 3.785730 12 C 2.917781 2.524098 1.516255 2.546095 3.998358 13 H 3.467020 2.974396 2.136462 3.280389 4.478991 14 H 3.846218 3.402360 2.141904 3.297040 4.932588 15 C 4.718543 4.718478 3.833636 3.833808 5.582220 16 H 5.593666 5.593618 4.758848 4.758971 6.373271 17 H 5.174612 5.174516 4.153218 4.153462 6.113398 18 O 4.274224 3.885037 2.844391 3.780422 5.194629 19 O 3.885104 4.274182 3.780227 2.844471 4.610010 20 C 3.108157 2.772349 2.144478 2.907753 3.930783 21 H 3.481798 2.902892 2.487095 3.661065 4.145504 22 C 2.772394 3.108169 2.907675 2.144501 3.447649 23 H 2.902992 3.481924 3.661085 2.487056 3.242352 6 7 8 9 10 6 H 0.000000 7 H 2.497207 0.000000 8 H 4.285212 4.861097 0.000000 9 C 3.998356 3.524764 2.210589 0.000000 10 H 4.932621 4.184523 2.488148 1.097069 0.000000 11 H 4.478920 4.216569 2.572149 1.100471 1.759275 12 C 3.481209 2.210602 3.524759 1.550516 2.194084 13 H 3.785792 2.572202 4.216579 2.184435 2.905575 14 H 4.303663 2.488130 4.184503 2.194091 2.328551 15 C 5.582110 4.256254 4.256666 3.521046 2.934136 16 H 6.373184 5.077620 5.077976 4.593146 3.967602 17 H 6.113244 4.563606 4.564115 3.449927 2.680407 18 O 4.609854 3.018329 4.503684 3.499277 3.325551 19 O 5.194595 4.503324 3.018688 2.946320 2.388915 20 C 3.447553 2.574758 3.684785 3.142645 3.303524 21 H 3.242182 2.598517 4.444863 4.072235 4.352812 22 C 3.930805 3.684584 2.574967 2.767638 2.754038 23 H 4.145676 4.444789 2.598608 3.526268 3.566018 11 12 13 14 15 11 H 0.000000 12 C 2.184439 0.000000 13 H 2.296479 1.100471 0.000000 14 H 2.905625 1.097071 1.759272 0.000000 15 C 4.540128 3.520885 4.539921 2.933806 0.000000 16 H 5.612376 4.593019 5.612201 3.967339 1.102301 17 H 4.325150 3.449707 4.324853 2.679961 1.096137 18 O 4.558837 2.946386 3.937591 2.388939 1.425815 19 O 3.937589 3.498974 4.558534 3.325065 1.425814 20 C 4.214920 2.767667 3.805676 2.754023 2.281632 21 H 5.098074 3.526351 4.454999 3.566121 3.149283 22 C 3.805666 3.142494 4.214796 3.303263 2.281641 23 H 4.454932 4.072126 5.098011 4.352582 3.149262 16 17 18 19 20 16 H 0.000000 17 H 1.819986 0.000000 18 O 2.073801 2.065020 0.000000 19 O 2.073800 2.065026 2.297867 0.000000 20 C 2.939443 3.081579 1.401122 2.290635 0.000000 21 H 3.568582 4.017785 2.084186 3.238972 1.081312 22 C 2.939438 3.081600 2.290645 1.401131 1.429098 23 H 3.568524 4.017793 3.238955 2.084194 2.234332 21 22 23 21 H 0.000000 22 C 2.234327 0.000000 23 H 2.675106 1.081317 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090643 -0.690589 -0.719078 2 6 0 2.090531 0.691144 -0.718768 3 6 0 1.110702 1.349102 0.065964 4 6 0 1.110930 -1.349081 0.065367 5 1 0 2.698672 -1.246868 -1.428701 6 1 0 2.698453 1.247845 -1.428152 7 1 0 1.010272 2.430558 -0.018443 8 1 0 1.010834 -2.430539 -0.019439 9 6 0 0.760857 -0.775578 1.424625 10 1 0 -0.216346 -1.164772 1.736335 11 1 0 1.491554 -1.148631 2.158076 12 6 0 0.760675 0.774938 1.424951 13 1 0 1.491237 1.147848 2.158609 14 1 0 -0.216637 1.163779 1.736766 15 6 0 -2.472136 -0.000091 0.265252 16 1 0 -3.441226 -0.000084 -0.260040 17 1 0 -2.600066 -0.000211 1.353899 18 8 0 -1.720581 1.148925 -0.119295 19 8 0 -1.720460 -1.148941 -0.119548 20 6 0 -0.672728 0.714684 -0.941842 21 1 0 -0.519646 1.337811 -1.812194 22 6 0 -0.672669 -0.714414 -0.942036 23 1 0 -0.519606 -1.337295 -1.812574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9440783 1.0534217 0.9794985 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2987797451 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= 9.09D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000012 -0.002396 0.000003 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000737 trying DSYEV. SCF Done: E(RB3LYP) = -500.495066998 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0096 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 0.004467340 0.003698830 0.000418853 2 6 0.004470610 -0.003700485 0.000414671 3 6 -0.021836433 -0.006531649 -0.011683379 4 6 -0.021825487 0.006540961 -0.011670061 5 1 -0.000048602 -0.000221868 -0.000386577 6 1 -0.000048582 0.000221875 -0.000386423 7 1 0.001818670 0.000113489 0.000486810 8 1 0.001808934 -0.000110060 0.000480729 9 6 0.001033655 -0.002818198 0.002996874 10 1 0.001724091 -0.000613098 -0.000182739 11 1 -0.000975555 0.000182045 -0.000941526 12 6 0.001032429 0.002816170 0.002998946 13 1 -0.000976198 -0.000181257 -0.000941614 14 1 0.001725147 0.000614370 -0.000182842 15 6 0.005842452 0.000000910 -0.003285475 16 1 -0.000745453 -0.000000283 0.002316293 17 1 -0.001990166 -0.000000824 -0.001351615 18 8 -0.003136968 -0.003595933 -0.002101498 19 8 -0.003134900 0.003596499 -0.002100105 20 6 0.017214684 0.012147846 0.015121724 21 1 -0.001814825 -0.002136330 -0.002564557 22 6 0.017212728 -0.012163205 0.015105194 23 1 -0.001817571 0.002140194 -0.002561683 ------------------------------------------------------------------- Cartesian Forces: Max 0.021836433 RMS 0.006502847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016691924 RMS 0.002071193 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00038 0.00176 0.00281 0.00675 0.01326 Eigenvalues --- 0.01359 0.01438 0.01471 0.01558 0.01854 Eigenvalues --- 0.02158 0.02201 0.02299 0.02349 0.02571 Eigenvalues --- 0.03138 0.03301 0.03589 0.03626 0.04276 Eigenvalues --- 0.04552 0.04702 0.05117 0.05236 0.05281 Eigenvalues --- 0.05430 0.06132 0.06165 0.07681 0.08416 Eigenvalues --- 0.08800 0.09433 0.10933 0.11773 0.12026 Eigenvalues --- 0.12556 0.15339 0.16139 0.16598 0.18670 Eigenvalues --- 0.22777 0.23861 0.25408 0.26035 0.27443 Eigenvalues --- 0.27938 0.29653 0.30382 0.30972 0.31847 Eigenvalues --- 0.33101 0.33885 0.35163 0.35180 0.36033 Eigenvalues --- 0.36123 0.38802 0.38924 0.40530 0.40677 Eigenvalues --- 0.428011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D83 D80 D81 1 0.47773 0.47751 -0.23082 0.23081 -0.22867 D78 D82 D79 A41 A40 1 0.22866 -0.22458 0.22458 -0.14818 -0.14817 RFO step: Lambda0=4.843150333D-04 Lambda=-3.23608664D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02136819 RMS(Int)= 0.00049179 Iteration 2 RMS(Cart)= 0.00040768 RMS(Int)= 0.00024530 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024530 Iteration 1 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 -0.00400 0.00000 -0.00668 -0.00652 2.60458 R2 2.67835 0.00279 0.00000 0.00918 0.00925 2.68760 R3 2.05512 0.00034 0.00000 0.00044 0.00044 2.05557 R4 2.67834 0.00279 0.00000 0.00919 0.00926 2.68759 R5 2.05512 0.00034 0.00000 0.00044 0.00044 2.05557 R6 2.05864 -0.00009 0.00000 0.00003 0.00003 2.05867 R7 2.86531 0.00065 0.00000 0.00323 0.00314 2.86844 R8 4.05248 -0.01669 0.00000 0.00000 0.00000 4.05248 R9 2.05864 -0.00009 0.00000 0.00003 0.00003 2.05867 R10 2.86531 0.00064 0.00000 0.00323 0.00313 2.86845 R11 4.05252 -0.01669 0.00000 0.00000 0.00000 4.05252 R12 2.07316 -0.00192 0.00000 -0.00174 -0.00213 2.07103 R13 2.07959 -0.00134 0.00000 -0.00204 -0.00204 2.07755 R14 2.93005 0.00174 0.00000 0.00410 0.00339 2.93344 R15 5.06524 -0.00046 0.00000 0.20119 0.20135 5.26658 R16 2.07959 -0.00134 0.00000 -0.00204 -0.00204 2.07755 R17 2.07316 -0.00192 0.00000 -0.00174 -0.00213 2.07103 R18 5.06439 -0.00046 0.00000 0.20121 0.20137 5.26576 R19 2.08305 -0.00044 0.00000 0.00136 0.00136 2.08441 R20 2.07140 -0.00105 0.00000 -0.00141 -0.00124 2.07015 R21 2.69440 -0.00218 0.00000 -0.00574 -0.00576 2.68864 R22 2.69440 -0.00218 0.00000 -0.00574 -0.00576 2.68864 R23 2.64774 -0.00093 0.00000 -0.00143 -0.00124 2.64650 R24 2.64775 -0.00093 0.00000 -0.00143 -0.00124 2.64651 R25 2.04338 0.00058 0.00000 0.00289 0.00289 2.04628 R26 2.70060 0.00358 0.00000 0.01224 0.01225 2.71285 R27 2.04339 0.00058 0.00000 0.00289 0.00289 2.04628 A1 2.05378 -0.00018 0.00000 -0.00098 -0.00105 2.05273 A2 2.10796 0.00005 0.00000 0.00236 0.00239 2.11035 A3 2.10594 0.00000 0.00000 -0.00108 -0.00105 2.10490 A4 2.05376 -0.00018 0.00000 -0.00098 -0.00104 2.05272 A5 2.10796 0.00005 0.00000 0.00236 0.00239 2.11035 A6 2.10595 0.00000 0.00000 -0.00108 -0.00105 2.10490 A7 2.07337 -0.00073 0.00000 -0.00675 -0.00690 2.06648 A8 2.07151 0.00007 0.00000 -0.00719 -0.00744 2.06407 A9 1.74914 0.00061 0.00000 0.01238 0.01249 1.76162 A10 2.00874 -0.00022 0.00000 -0.00129 -0.00136 2.00738 A11 1.75240 0.00072 0.00000 0.01212 0.01208 1.76448 A12 1.68827 0.00035 0.00000 0.00410 0.00411 1.69238 A13 2.07333 -0.00073 0.00000 -0.00674 -0.00688 2.06645 A14 2.07148 0.00007 0.00000 -0.00719 -0.00744 2.06404 A15 1.74915 0.00062 0.00000 0.01238 0.01249 1.76164 A16 2.00871 -0.00022 0.00000 -0.00128 -0.00135 2.00737 A17 1.75260 0.00072 0.00000 0.01204 0.01200 1.76461 A18 1.68822 0.00035 0.00000 0.00412 0.00413 1.69235 A19 1.90306 -0.00050 0.00000 -0.00176 -0.00157 1.90149 A20 1.89226 0.00046 0.00000 0.00002 0.00002 1.89228 A21 1.95892 -0.00085 0.00000 -0.00176 -0.00163 1.95729 A22 1.85648 -0.00029 0.00000 0.00095 0.00112 1.85759 A23 1.93328 0.00072 0.00000 0.00184 0.00138 1.93466 A24 1.91658 0.00048 0.00000 0.00080 0.00078 1.91736 A25 2.21114 -0.00115 0.00000 0.00318 0.00268 2.21383 A26 1.95893 -0.00085 0.00000 -0.00176 -0.00163 1.95729 A27 1.89226 0.00046 0.00000 0.00003 0.00002 1.89229 A28 1.90306 -0.00050 0.00000 -0.00176 -0.00157 1.90148 A29 1.91657 0.00048 0.00000 0.00081 0.00079 1.91736 A30 1.93328 0.00072 0.00000 0.00184 0.00138 1.93467 A31 1.85647 -0.00029 0.00000 0.00095 0.00112 1.85759 A32 2.21145 -0.00115 0.00000 0.00318 0.00268 2.21413 A33 1.95054 -0.00172 0.00000 -0.01036 -0.01046 1.94007 A34 1.91227 0.00037 0.00000 0.00327 0.00336 1.91563 A35 1.91227 0.00037 0.00000 0.00328 0.00337 1.91564 A36 1.90654 0.00023 0.00000 0.00193 0.00212 1.90866 A37 1.90655 0.00023 0.00000 0.00193 0.00212 1.90866 A38 1.87408 0.00061 0.00000 0.00036 -0.00012 1.87396 A39 0.89875 0.00078 0.00000 -0.03612 -0.03521 0.86354 A40 1.60876 -0.00188 0.00000 -0.03869 -0.03909 1.56967 A41 1.60885 -0.00188 0.00000 -0.03871 -0.03911 1.56974 A42 1.87840 0.00087 0.00000 -0.00202 -0.00238 1.87602 A43 1.87841 0.00087 0.00000 -0.00202 -0.00238 1.87602 A44 1.82800 0.00275 0.00000 0.01081 0.01094 1.83893 A45 1.66097 0.00027 0.00000 0.02511 0.02515 1.68612 A46 1.87116 0.00052 0.00000 -0.00193 -0.00195 1.86921 A47 1.98210 0.00036 0.00000 0.00410 0.00361 1.98571 A48 1.88603 -0.00110 0.00000 -0.00398 -0.00416 1.88186 A49 2.18481 -0.00150 0.00000 -0.02351 -0.02355 2.16126 A50 1.82805 0.00275 0.00000 0.01079 0.01093 1.83898 A51 1.87122 0.00052 0.00000 -0.00195 -0.00197 1.86925 A52 1.66090 0.00027 0.00000 0.02513 0.02517 1.68607 A53 1.88601 -0.00110 0.00000 -0.00398 -0.00416 1.88185 A54 1.98210 0.00036 0.00000 0.00410 0.00361 1.98571 A55 2.18481 -0.00150 0.00000 -0.02351 -0.02355 2.16126 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 -2.95450 0.00081 0.00000 -0.00169 -0.00164 -2.95614 D3 2.95451 -0.00081 0.00000 0.00167 0.00163 2.95614 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 3.00645 0.00002 0.00000 0.01437 0.01424 3.02069 D6 -0.68554 -0.00177 0.00000 -0.01555 -0.01553 -0.70107 D7 1.12181 -0.00096 0.00000 -0.00546 -0.00552 1.11629 D8 0.05170 0.00082 0.00000 0.01231 0.01222 0.06392 D9 2.64290 -0.00097 0.00000 -0.01762 -0.01755 2.62536 D10 -1.83294 -0.00016 0.00000 -0.00752 -0.00754 -1.84048 D11 -3.00627 -0.00003 0.00000 -0.01444 -0.01431 -3.02058 D12 0.68552 0.00177 0.00000 0.01556 0.01554 0.70106 D13 -1.12187 0.00096 0.00000 0.00548 0.00554 -1.11633 D14 -0.05155 -0.00083 0.00000 -0.01238 -0.01229 -0.06384 D15 -2.64295 0.00097 0.00000 0.01762 0.01755 -2.62540 D16 1.83285 0.00016 0.00000 0.00754 0.00756 1.84041 D17 -0.65063 -0.00145 0.00000 -0.01431 -0.01434 -0.66497 D18 1.46947 -0.00108 0.00000 -0.01441 -0.01438 1.45509 D19 -2.79941 -0.00144 0.00000 -0.01421 -0.01388 -2.81330 D20 3.02145 0.00044 0.00000 0.01620 0.01613 3.03758 D21 -1.14164 0.00081 0.00000 0.01610 0.01609 -1.12555 D22 0.87267 0.00045 0.00000 0.01630 0.01659 0.88925 D23 1.19170 -0.00051 0.00000 0.00069 0.00066 1.19236 D24 -2.97139 -0.00013 0.00000 0.00059 0.00062 -2.97077 D25 -0.95709 -0.00050 0.00000 0.00079 0.00112 -0.95596 D26 2.98974 -0.00007 0.00000 -0.00451 -0.00467 2.98507 D27 -1.26831 0.00103 0.00000 0.01077 0.01075 -1.25755 D28 0.98872 -0.00031 0.00000 -0.00415 -0.00416 0.98456 D29 -1.16319 -0.00041 0.00000 -0.00367 -0.00370 -1.16689 D30 0.86195 0.00069 0.00000 0.01160 0.01171 0.87366 D31 3.11898 -0.00066 0.00000 -0.00331 -0.00319 3.11578 D32 0.88091 -0.00039 0.00000 -0.00117 -0.00119 0.87973 D33 2.90605 0.00071 0.00000 0.01410 0.01423 2.92028 D34 -1.12011 -0.00063 0.00000 -0.00081 -0.00068 -1.12078 D35 2.79949 0.00144 0.00000 0.01423 0.01391 2.81340 D36 -1.46938 0.00108 0.00000 0.01444 0.01441 -1.45497 D37 0.65072 0.00145 0.00000 0.01433 0.01436 0.66508 D38 -0.87278 -0.00044 0.00000 -0.01621 -0.01650 -0.88927 D39 1.14154 -0.00081 0.00000 -0.01601 -0.01600 1.12554 D40 -3.02155 -0.00043 0.00000 -0.01611 -0.01604 -3.03759 D41 0.95718 0.00049 0.00000 -0.00078 -0.00111 0.95607 D42 2.97149 0.00013 0.00000 -0.00057 -0.00061 2.97088 D43 -1.19159 0.00050 0.00000 -0.00068 -0.00065 -1.19225 D44 -2.98952 0.00007 0.00000 0.00449 0.00465 -2.98487 D45 -0.98848 0.00031 0.00000 0.00413 0.00413 -0.98434 D46 1.26854 -0.00103 0.00000 -0.01079 -0.01077 1.25777 D47 1.16338 0.00041 0.00000 0.00367 0.00370 1.16708 D48 -3.11876 0.00066 0.00000 0.00330 0.00318 -3.11558 D49 -0.86175 -0.00069 0.00000 -0.01161 -0.01172 -0.87347 D50 -0.88073 0.00039 0.00000 0.00116 0.00118 -0.87955 D51 1.12031 0.00063 0.00000 0.00080 0.00066 1.12098 D52 -2.90586 -0.00071 0.00000 -0.01411 -0.01424 -2.92010 D53 -1.63266 0.00078 0.00000 0.03473 0.03497 -1.59769 D54 2.61329 0.00065 0.00000 0.03507 0.03514 2.64843 D55 0.53134 -0.00015 0.00000 0.03253 0.03276 0.56410 D56 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D57 -2.10618 -0.00035 0.00000 0.00056 0.00049 -2.10569 D58 2.13162 -0.00072 0.00000 -0.00220 -0.00219 2.12943 D59 -2.13175 0.00072 0.00000 0.00217 0.00216 -2.12959 D60 2.04532 0.00037 0.00000 0.00274 0.00267 2.04799 D61 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D62 2.10605 0.00035 0.00000 -0.00059 -0.00052 2.10552 D63 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D64 -2.04545 -0.00037 0.00000 -0.00278 -0.00270 -2.04815 D65 -0.55390 0.00021 0.00000 -0.02840 -0.02865 -0.58255 D66 1.03533 -0.00068 0.00000 -0.04795 -0.04751 0.98782 D67 1.63255 -0.00078 0.00000 -0.03471 -0.03495 1.59759 D68 -0.53147 0.00015 0.00000 -0.03251 -0.03274 -0.56421 D69 -2.61342 -0.00065 0.00000 -0.03506 -0.03512 -2.64854 D70 0.55399 -0.00021 0.00000 0.02839 0.02864 0.58263 D71 -1.03506 0.00068 0.00000 0.04792 0.04747 -0.98759 D72 2.69176 -0.00036 0.00000 0.01880 0.01796 2.70972 D73 -2.69198 0.00036 0.00000 -0.01878 -0.01794 -2.70992 D74 -1.47243 -0.00086 0.00000 0.01748 0.01681 -1.45561 D75 -0.57298 -0.00014 0.00000 -0.02010 -0.01909 -0.59207 D76 0.57275 0.00014 0.00000 0.02012 0.01911 0.59186 D77 1.47220 0.00086 0.00000 -0.01746 -0.01680 1.45540 D78 -1.88359 -0.00159 0.00000 0.04538 0.04549 -1.83809 D79 2.25757 0.00016 0.00000 0.05488 0.05495 2.31252 D80 0.19198 -0.00060 0.00000 0.05133 0.05133 0.24332 D81 1.88356 0.00159 0.00000 -0.04539 -0.04550 1.83805 D82 -2.25759 -0.00016 0.00000 -0.05489 -0.05496 -2.31255 D83 -0.19201 0.00059 0.00000 -0.05134 -0.05134 -0.24335 D84 -2.10968 -0.00096 0.00000 -0.03262 -0.03245 -2.14213 D85 2.38468 -0.00278 0.00000 -0.06846 -0.06857 2.31611 D86 -0.11910 0.00046 0.00000 -0.03142 -0.03130 -0.15040 D87 2.10983 0.00096 0.00000 0.03261 0.03245 2.14228 D88 0.11917 -0.00046 0.00000 0.03144 0.03132 0.15050 D89 -2.38457 0.00279 0.00000 0.06848 0.06858 -2.31599 D90 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D91 1.96174 0.00290 0.00000 0.00964 0.00969 1.97143 D92 -1.91108 0.00006 0.00000 -0.01873 -0.01854 -1.92962 D93 -1.96191 -0.00290 0.00000 -0.00964 -0.00969 -1.97161 D94 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D95 2.41032 -0.00284 0.00000 -0.02837 -0.02825 2.38207 D96 1.91087 -0.00006 0.00000 0.01873 0.01855 1.92942 D97 -2.41045 0.00284 0.00000 0.02836 0.02823 -2.38222 D98 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00009 Item Value Threshold Converged? Maximum Force 0.003322 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.162074 0.001800 NO RMS Displacement 0.021448 0.001200 NO Predicted change in Energy=-9.800209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416296 0.091428 -0.001179 2 6 0 0.416148 1.469711 -0.000728 3 6 0 -0.566663 2.128522 0.788411 4 6 0 -0.566358 -0.568125 0.787547 5 1 0 1.023893 -0.467113 -0.709753 6 1 0 1.023617 2.028848 -0.708943 7 1 0 -0.653419 3.211627 0.709966 8 1 0 -0.652779 -1.651211 0.708447 9 6 0 -0.892412 0.003566 2.155366 10 1 0 -1.863013 -0.386715 2.482020 11 1 0 -0.149139 -0.369973 2.874171 12 6 0 -0.892650 1.555877 2.155845 13 1 0 -0.149551 1.929195 2.874944 14 1 0 -1.863395 1.945666 2.482664 15 6 0 -4.177323 0.779943 0.984287 16 1 0 -5.125474 0.779980 0.420670 17 1 0 -4.359467 0.779702 2.064517 18 8 0 -3.410478 1.926515 0.635582 19 8 0 -3.410276 -0.366343 0.635096 20 6 0 -2.366040 1.498141 -0.193244 21 1 0 -2.240023 2.101237 -1.083718 22 6 0 -2.365938 0.062560 -0.193592 23 1 0 -2.239912 -0.540090 -1.084371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378282 0.000000 3 C 2.395707 1.422213 0.000000 4 C 1.422219 2.395719 2.696648 0.000000 5 H 1.087759 2.150199 3.392888 2.186552 0.000000 6 H 2.150200 1.087759 2.186548 3.392899 2.495961 7 H 3.374264 2.164101 1.089402 3.781551 4.285103 8 H 2.164089 3.374268 3.781560 1.089404 2.494917 9 C 2.524108 2.917302 2.547571 1.517917 3.478889 10 H 3.404431 3.847718 3.297765 2.141370 4.304429 11 H 2.966520 3.459628 3.281341 2.137133 3.772260 12 C 2.917310 2.524120 1.517915 2.547566 3.997158 13 H 3.459719 2.966586 2.137133 3.281397 4.468704 14 H 3.847683 3.404422 2.141365 3.297708 4.934517 15 C 4.748319 4.748264 3.859261 3.859412 5.610488 16 H 5.600292 5.600257 4.768287 4.768389 6.375564 17 H 5.248688 5.248604 4.222928 4.223147 6.183178 18 O 4.291527 3.905973 2.855074 3.786204 5.215652 19 O 3.906028 4.291490 3.786026 2.855141 4.634720 20 C 3.123639 2.788985 2.144478 2.910371 3.952297 21 H 3.502464 2.937165 2.511124 3.664462 4.170063 22 C 2.789028 3.123662 2.910312 2.144501 3.469572 23 H 2.937270 3.502603 3.664500 2.511104 3.286044 6 7 8 9 10 6 H 0.000000 7 H 2.494938 0.000000 8 H 4.285105 4.862838 0.000000 9 C 3.997149 3.526749 2.211173 0.000000 10 H 4.934554 4.189435 2.491822 1.095942 0.000000 11 H 4.468601 4.214966 2.566240 1.099394 1.758246 12 C 3.478906 2.211177 3.526742 1.552312 2.195828 13 H 3.772333 2.566252 4.215004 2.185792 2.907539 14 H 4.304429 2.491818 4.189387 2.195834 2.332382 15 C 5.610398 4.290250 4.290572 3.572790 2.993381 16 H 6.375501 5.098615 5.098873 4.640130 4.031625 17 H 6.183044 4.635068 4.635493 3.554027 2.786955 18 O 4.634589 3.042766 4.517780 3.513991 3.339913 19 O 5.215629 4.517492 3.043034 2.964404 2.409474 20 C 3.469491 2.585516 3.696853 3.149810 3.311006 21 H 3.285885 2.639617 4.451075 4.087535 4.364233 22 C 3.952335 3.696723 2.585652 2.773511 2.759290 23 H 4.170252 4.451065 2.639654 3.550663 3.589529 11 12 13 14 15 11 H 0.000000 12 C 2.185795 0.000000 13 H 2.299168 1.099394 0.000000 14 H 2.907600 1.095944 1.758242 0.000000 15 C 4.595676 3.572632 4.595467 2.993043 0.000000 16 H 5.666214 4.640006 5.666037 4.031353 1.103021 17 H 4.438936 3.553816 4.438639 2.786520 1.095479 18 O 4.573999 2.964461 3.955806 2.409470 1.422769 19 O 3.955817 3.513694 4.573701 3.339421 1.422767 20 C 4.220608 2.773523 3.809516 2.759242 2.276650 21 H 5.113077 3.550718 4.480031 3.589587 3.126595 22 C 3.809521 3.149671 4.220499 3.310738 2.276654 23 H 4.479991 4.087443 5.113037 4.363999 3.126562 16 17 18 19 20 16 H 0.000000 17 H 1.813561 0.000000 18 O 2.074112 2.063399 0.000000 19 O 2.074112 2.063401 2.292857 0.000000 20 C 2.916697 3.096351 1.400467 2.291915 0.000000 21 H 3.512084 4.018691 2.087219 3.226882 1.082843 22 C 2.916685 3.096370 2.291925 1.400473 1.435580 23 H 3.512009 4.018689 3.226856 2.087225 2.228093 21 22 23 21 H 0.000000 22 C 2.228089 0.000000 23 H 2.641327 1.082846 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.097151 -0.688895 -0.732252 2 6 0 2.097057 0.689387 -0.731971 3 6 0 1.113642 1.348335 0.056301 4 6 0 1.113841 -1.348312 0.055770 5 1 0 2.705292 -1.247548 -1.440271 6 1 0 2.705114 1.248413 -1.439769 7 1 0 1.026992 2.431434 -0.022348 8 1 0 1.027440 -2.431404 -0.023265 9 6 0 0.786717 -0.776439 1.423258 10 1 0 -0.184160 -1.166641 1.749185 11 1 0 1.529401 -1.149918 2.142702 12 6 0 0.786541 0.775872 1.423545 13 1 0 1.529080 1.149250 2.143192 14 1 0 -0.184450 1.165740 1.749540 15 6 0 -2.497226 -0.000077 0.249459 16 1 0 -3.444927 -0.000071 -0.314916 17 1 0 -2.680233 -0.000177 1.329543 18 8 0 -1.730058 1.146422 -0.098775 19 8 0 -1.729946 -1.146436 -0.098977 20 6 0 -0.684975 0.717904 -0.926714 21 1 0 -0.558222 1.320885 -1.817161 22 6 0 -0.684929 -0.717677 -0.926884 23 1 0 -0.558215 -1.320442 -1.817487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497390 1.0424698 0.9693982 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 654.9990493519 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= 9.37D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000012 -0.002875 0.000003 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.496045025 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0097 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 0.002412356 0.002106071 0.000221606 2 6 0.002414132 -0.002107200 0.000219396 3 6 -0.022365625 -0.007229207 -0.012010645 4 6 -0.022360155 0.007236506 -0.011999789 5 1 -0.000011608 -0.000124742 -0.000194894 6 1 -0.000011575 0.000124741 -0.000194797 7 1 0.001132971 0.000055634 0.000316623 8 1 0.001126895 -0.000053802 0.000313252 9 6 0.000797818 -0.001860124 0.001639210 10 1 0.000904541 -0.000501684 0.000089867 11 1 -0.000558134 0.000049826 -0.000534658 12 6 0.000797232 0.001858923 0.001640778 13 1 -0.000558539 -0.000049333 -0.000534636 14 1 0.000905135 0.000502551 0.000089994 15 6 0.003590759 0.000000629 -0.001547376 16 1 -0.000479242 -0.000000112 0.001380117 17 1 -0.001084941 -0.000000587 -0.000973777 18 8 -0.002089018 -0.001982996 -0.001602001 19 8 -0.002087950 0.001983117 -0.001601448 20 6 0.019870453 0.010490041 0.014106891 21 1 -0.001107470 -0.001320552 -0.001459760 22 6 0.019870699 -0.010500509 0.014094177 23 1 -0.001108733 0.001322809 -0.001458132 ------------------------------------------------------------------- Cartesian Forces: Max 0.022365625 RMS 0.006474692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020048185 RMS 0.002291671 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 --- -0.00028 0.00176 0.00281 0.00663 0.01326 Eigenvalues --- 0.01359 0.01437 0.01470 0.01557 0.01846 Eigenvalues --- 0.02158 0.02201 0.02296 0.02343 0.02570 Eigenvalues --- 0.03132 0.03295 0.03592 0.03622 0.04269 Eigenvalues --- 0.04551 0.04688 0.05104 0.05222 0.05269 Eigenvalues --- 0.05421 0.06124 0.06163 0.07659 0.08404 Eigenvalues --- 0.08792 0.09424 0.10912 0.11772 0.12014 Eigenvalues --- 0.12542 0.15292 0.16101 0.16534 0.18605 Eigenvalues --- 0.22722 0.23838 0.25363 0.26014 0.27436 Eigenvalues --- 0.27822 0.29610 0.30380 0.30963 0.31789 Eigenvalues --- 0.33078 0.33868 0.35162 0.35178 0.36032 Eigenvalues --- 0.36123 0.38802 0.38923 0.40512 0.40663 Eigenvalues --- 0.427931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D83 D80 D81 1 0.48829 0.48812 -0.22493 0.22492 -0.22453 D78 D82 D79 A40 A41 1 0.22452 -0.22064 0.22064 -0.14644 -0.14644 RFO step: Lambda0=3.802782290D-04 Lambda=-1.39984897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.02076625 RMS(Int)= 0.00059443 Iteration 2 RMS(Cart)= 0.00049424 RMS(Int)= 0.00022905 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00022905 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60458 -0.00304 0.00000 -0.00397 -0.00382 2.60076 R2 2.68760 0.00116 0.00000 0.00626 0.00633 2.69393 R3 2.05557 0.00018 0.00000 0.00024 0.00024 2.05581 R4 2.68759 0.00116 0.00000 0.00626 0.00633 2.69393 R5 2.05557 0.00018 0.00000 0.00024 0.00024 2.05581 R6 2.05867 -0.00006 0.00000 0.00004 0.00004 2.05871 R7 2.86844 0.00024 0.00000 0.00196 0.00188 2.87033 R8 4.05248 -0.02005 0.00000 0.00000 0.00000 4.05248 R9 2.05867 -0.00006 0.00000 0.00004 0.00004 2.05871 R10 2.86845 0.00024 0.00000 0.00196 0.00188 2.87033 R11 4.05252 -0.02005 0.00000 0.00000 0.00000 4.05252 R12 2.07103 -0.00152 0.00000 -0.00110 -0.00145 2.06958 R13 2.07755 -0.00074 0.00000 -0.00112 -0.00112 2.07644 R14 2.93344 0.00125 0.00000 0.00239 0.00174 2.93519 R15 5.26658 -0.00112 0.00000 0.20423 0.20437 5.47095 R16 2.07755 -0.00074 0.00000 -0.00112 -0.00112 2.07643 R17 2.07103 -0.00152 0.00000 -0.00110 -0.00145 2.06958 R18 5.26576 -0.00112 0.00000 0.20428 0.20442 5.47018 R19 2.08441 -0.00029 0.00000 0.00120 0.00120 2.08561 R20 2.07015 -0.00065 0.00000 -0.00107 -0.00093 2.06922 R21 2.68864 -0.00089 0.00000 -0.00333 -0.00334 2.68531 R22 2.68864 -0.00089 0.00000 -0.00333 -0.00334 2.68530 R23 2.64650 -0.00001 0.00000 0.00011 0.00027 2.64676 R24 2.64651 -0.00001 0.00000 0.00011 0.00026 2.64677 R25 2.04628 0.00034 0.00000 0.00195 0.00195 2.04822 R26 2.71285 0.00328 0.00000 0.00874 0.00872 2.72158 R27 2.04628 0.00033 0.00000 0.00194 0.00194 2.04823 A1 2.05273 -0.00018 0.00000 -0.00072 -0.00077 2.05196 A2 2.11035 0.00004 0.00000 0.00169 0.00171 2.11206 A3 2.10490 0.00005 0.00000 -0.00057 -0.00055 2.10435 A4 2.05272 -0.00018 0.00000 -0.00071 -0.00076 2.05196 A5 2.11035 0.00004 0.00000 0.00169 0.00171 2.11206 A6 2.10490 0.00005 0.00000 -0.00058 -0.00055 2.10435 A7 2.06648 -0.00058 0.00000 -0.00446 -0.00449 2.06199 A8 2.06407 0.00024 0.00000 -0.00537 -0.00555 2.05851 A9 1.76162 -0.00032 0.00000 0.00704 0.00714 1.76876 A10 2.00738 -0.00029 0.00000 -0.00131 -0.00132 2.00606 A11 1.76448 0.00073 0.00000 0.00825 0.00819 1.77267 A12 1.69238 0.00078 0.00000 0.00459 0.00459 1.69697 A13 2.06645 -0.00058 0.00000 -0.00445 -0.00448 2.06197 A14 2.06404 0.00024 0.00000 -0.00537 -0.00555 2.05849 A15 1.76164 -0.00032 0.00000 0.00704 0.00713 1.76878 A16 2.00737 -0.00029 0.00000 -0.00130 -0.00131 2.00605 A17 1.76461 0.00072 0.00000 0.00819 0.00814 1.77274 A18 1.69235 0.00078 0.00000 0.00460 0.00460 1.69695 A19 1.90149 -0.00056 0.00000 0.00024 0.00046 1.90195 A20 1.89228 0.00049 0.00000 -0.00106 -0.00108 1.89120 A21 1.95729 -0.00080 0.00000 -0.00102 -0.00090 1.95639 A22 1.85759 -0.00031 0.00000 0.00018 0.00035 1.85794 A23 1.93466 0.00072 0.00000 0.00131 0.00083 1.93549 A24 1.91736 0.00048 0.00000 0.00036 0.00036 1.91773 A25 2.21383 -0.00121 0.00000 -0.00014 -0.00073 2.21309 A26 1.95729 -0.00080 0.00000 -0.00102 -0.00090 1.95640 A27 1.89229 0.00048 0.00000 -0.00106 -0.00108 1.89121 A28 1.90148 -0.00056 0.00000 0.00024 0.00045 1.90194 A29 1.91736 0.00048 0.00000 0.00037 0.00037 1.91772 A30 1.93467 0.00072 0.00000 0.00131 0.00083 1.93550 A31 1.85759 -0.00031 0.00000 0.00018 0.00035 1.85794 A32 2.21413 -0.00121 0.00000 -0.00015 -0.00075 2.21338 A33 1.94007 -0.00124 0.00000 -0.00642 -0.00651 1.93357 A34 1.91563 0.00026 0.00000 0.00215 0.00225 1.91788 A35 1.91564 0.00026 0.00000 0.00215 0.00225 1.91789 A36 1.90866 0.00038 0.00000 0.00163 0.00181 1.91047 A37 1.90866 0.00038 0.00000 0.00163 0.00181 1.91047 A38 1.87396 0.00000 0.00000 -0.00093 -0.00143 1.87253 A39 0.86354 0.00082 0.00000 -0.03435 -0.03351 0.83003 A40 1.56967 -0.00227 0.00000 -0.03947 -0.03983 1.52984 A41 1.56974 -0.00227 0.00000 -0.03948 -0.03985 1.52989 A42 1.87602 0.00099 0.00000 -0.00449 -0.00500 1.87103 A43 1.87602 0.00099 0.00000 -0.00449 -0.00500 1.87103 A44 1.83893 0.00236 0.00000 0.00760 0.00773 1.84667 A45 1.68612 -0.00041 0.00000 0.01446 0.01445 1.70057 A46 1.86921 0.00073 0.00000 -0.00132 -0.00133 1.86789 A47 1.98571 -0.00004 0.00000 0.00355 0.00338 1.98909 A48 1.88186 -0.00093 0.00000 -0.00311 -0.00328 1.87858 A49 2.16126 -0.00080 0.00000 -0.01526 -0.01523 2.14603 A50 1.83898 0.00236 0.00000 0.00759 0.00772 1.84670 A51 1.86925 0.00073 0.00000 -0.00134 -0.00134 1.86791 A52 1.68607 -0.00041 0.00000 0.01447 0.01446 1.70054 A53 1.88185 -0.00093 0.00000 -0.00311 -0.00328 1.87857 A54 1.98571 -0.00004 0.00000 0.00355 0.00338 1.98909 A55 2.16126 -0.00080 0.00000 -0.01526 -0.01523 2.14603 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 -2.95614 0.00060 0.00000 -0.00238 -0.00235 -2.95850 D3 2.95614 -0.00060 0.00000 0.00237 0.00234 2.95848 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 3.02069 -0.00016 0.00000 0.00981 0.00974 3.03042 D6 -0.70107 -0.00139 0.00000 -0.01069 -0.01068 -0.71175 D7 1.11629 -0.00059 0.00000 -0.00279 -0.00284 1.11345 D8 0.06392 0.00044 0.00000 0.00720 0.00715 0.07107 D9 2.62536 -0.00080 0.00000 -0.01331 -0.01327 2.61208 D10 -1.84048 0.00001 0.00000 -0.00541 -0.00542 -1.84590 D11 -3.02058 0.00015 0.00000 -0.00986 -0.00978 -3.03036 D12 0.70106 0.00139 0.00000 0.01069 0.01069 0.71174 D13 -1.11633 0.00059 0.00000 0.00281 0.00285 -1.11348 D14 -0.06384 -0.00044 0.00000 -0.00724 -0.00719 -0.07104 D15 -2.62540 0.00080 0.00000 0.01331 0.01327 -2.61212 D16 1.84041 0.00000 0.00000 0.00543 0.00544 1.84585 D17 -0.66497 -0.00111 0.00000 -0.00990 -0.00994 -0.67491 D18 1.45509 -0.00070 0.00000 -0.01081 -0.01079 1.44430 D19 -2.81330 -0.00110 0.00000 -0.01104 -0.01072 -2.82401 D20 3.03758 0.00019 0.00000 0.01094 0.01085 3.04843 D21 -1.12555 0.00060 0.00000 0.01003 0.01000 -1.11555 D22 0.88925 0.00020 0.00000 0.00980 0.01008 0.89933 D23 1.19236 -0.00096 0.00000 -0.00045 -0.00048 1.19189 D24 -2.97077 -0.00054 0.00000 -0.00136 -0.00132 -2.97209 D25 -0.95596 -0.00095 0.00000 -0.00159 -0.00125 -0.95721 D26 2.98507 0.00041 0.00000 -0.00272 -0.00285 2.98222 D27 -1.25755 0.00086 0.00000 0.00843 0.00842 -1.24914 D28 0.98456 0.00005 0.00000 -0.00213 -0.00212 0.98244 D29 -1.16689 -0.00008 0.00000 -0.00214 -0.00219 -1.16909 D30 0.87366 0.00037 0.00000 0.00901 0.00907 0.88274 D31 3.11578 -0.00044 0.00000 -0.00155 -0.00146 3.11432 D32 0.87973 0.00001 0.00000 -0.00025 -0.00025 0.87947 D33 2.92028 0.00046 0.00000 0.01091 0.01101 2.93130 D34 -1.12078 -0.00035 0.00000 0.00034 0.00048 -1.12031 D35 2.81340 0.00110 0.00000 0.01105 0.01073 2.82413 D36 -1.45497 0.00070 0.00000 0.01083 0.01080 -1.44417 D37 0.66508 0.00111 0.00000 0.00990 0.00995 0.67504 D38 -0.88927 -0.00020 0.00000 -0.00974 -0.01002 -0.89929 D39 1.12554 -0.00060 0.00000 -0.00997 -0.00994 1.11560 D40 -3.03759 -0.00018 0.00000 -0.01089 -0.01080 -3.04839 D41 0.95607 0.00095 0.00000 0.00160 0.00126 0.95733 D42 2.97088 0.00054 0.00000 0.00137 0.00133 2.97222 D43 -1.19225 0.00096 0.00000 0.00045 0.00048 -1.19177 D44 -2.98487 -0.00041 0.00000 0.00270 0.00283 -2.98204 D45 -0.98434 -0.00005 0.00000 0.00210 0.00209 -0.98225 D46 1.25777 -0.00086 0.00000 -0.00846 -0.00844 1.24933 D47 1.16708 0.00008 0.00000 0.00213 0.00218 1.16926 D48 -3.11558 0.00044 0.00000 0.00153 0.00145 -3.11414 D49 -0.87347 -0.00037 0.00000 -0.00902 -0.00909 -0.88256 D50 -0.87955 -0.00001 0.00000 0.00023 0.00024 -0.87931 D51 1.12098 0.00035 0.00000 -0.00036 -0.00050 1.12048 D52 -2.92010 -0.00046 0.00000 -0.01092 -0.01103 -2.93113 D53 -1.59769 0.00083 0.00000 0.03692 0.03714 -1.56055 D54 2.64843 0.00071 0.00000 0.03795 0.03799 2.68642 D55 0.56410 -0.00008 0.00000 0.03667 0.03688 0.60098 D56 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00008 D57 -2.10569 -0.00041 0.00000 0.00176 0.00170 -2.10399 D58 2.12943 -0.00076 0.00000 0.00052 0.00054 2.12997 D59 -2.12959 0.00076 0.00000 -0.00054 -0.00056 -2.13015 D60 2.04799 0.00035 0.00000 0.00123 0.00115 2.04914 D61 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D62 2.10552 0.00041 0.00000 -0.00178 -0.00171 2.10381 D63 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D64 -2.04815 -0.00035 0.00000 -0.00125 -0.00117 -2.04932 D65 -0.58255 0.00014 0.00000 -0.03264 -0.03284 -0.61539 D66 0.98782 -0.00090 0.00000 -0.05082 -0.05040 0.93742 D67 1.59759 -0.00083 0.00000 -0.03691 -0.03713 1.56046 D68 -0.56421 0.00008 0.00000 -0.03666 -0.03686 -0.60107 D69 -2.64854 -0.00071 0.00000 -0.03793 -0.03797 -2.68651 D70 0.58263 -0.00014 0.00000 0.03263 0.03283 0.61547 D71 -0.98759 0.00090 0.00000 0.05079 0.05036 -0.93723 D72 2.70972 -0.00041 0.00000 0.01716 0.01640 2.72612 D73 -2.70992 0.00041 0.00000 -0.01714 -0.01638 -2.72630 D74 -1.45561 -0.00063 0.00000 0.01678 0.01621 -1.43940 D75 -0.59207 0.00019 0.00000 -0.01752 -0.01656 -0.60864 D76 0.59186 -0.00019 0.00000 0.01755 0.01658 0.60844 D77 1.45540 0.00063 0.00000 -0.01676 -0.01619 1.43921 D78 -1.83809 -0.00081 0.00000 0.05267 0.05278 -1.78532 D79 2.31252 0.00031 0.00000 0.05822 0.05824 2.37076 D80 0.24332 -0.00036 0.00000 0.05591 0.05590 0.29922 D81 1.83805 0.00081 0.00000 -0.05268 -0.05278 1.78527 D82 -2.31255 -0.00031 0.00000 -0.05822 -0.05824 -2.37079 D83 -0.24335 0.00036 0.00000 -0.05591 -0.05591 -0.29926 D84 -2.14213 -0.00128 0.00000 -0.03480 -0.03465 -2.17678 D85 2.31611 -0.00203 0.00000 -0.05703 -0.05703 2.25908 D86 -0.15040 0.00026 0.00000 -0.03408 -0.03396 -0.18436 D87 2.14228 0.00128 0.00000 0.03479 0.03464 2.17691 D88 0.15050 -0.00026 0.00000 0.03409 0.03397 0.18446 D89 -2.31599 0.00203 0.00000 0.05703 0.05704 -2.25896 D90 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00010 D91 1.97143 0.00263 0.00000 0.00665 0.00671 1.97814 D92 -1.92962 0.00040 0.00000 -0.00937 -0.00931 -1.93893 D93 -1.97161 -0.00263 0.00000 -0.00664 -0.00670 -1.97831 D94 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D95 2.38207 -0.00222 0.00000 -0.01601 -0.01603 2.36605 D96 1.92942 -0.00040 0.00000 0.00938 0.00933 1.93874 D97 -2.38222 0.00222 0.00000 0.01601 0.01603 -2.36619 D98 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.001797 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.161102 0.001800 NO RMS Displacement 0.021050 0.001200 NO Predicted change in Energy=-3.532914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419055 0.092435 -0.004634 2 6 0 0.418914 1.468698 -0.004184 3 6 0 -0.565241 2.128100 0.788824 4 6 0 -0.564944 -0.567695 0.787965 5 1 0 1.026538 -0.467773 -0.712186 6 1 0 1.026276 2.029495 -0.711373 7 1 0 -0.642903 3.212220 0.714721 8 1 0 -0.642322 -1.651791 0.713184 9 6 0 -0.872662 0.003111 2.161495 10 1 0 -1.837554 -0.387751 2.501523 11 1 0 -0.118964 -0.370596 2.868353 12 6 0 -0.872899 1.556345 2.161971 13 1 0 -0.119383 1.929845 2.869132 14 1 0 -1.837940 1.946708 2.502155 15 6 0 -4.202109 0.779935 0.963210 16 1 0 -5.121517 0.779989 0.352678 17 1 0 -4.444719 0.779682 2.030981 18 8 0 -3.417902 1.924477 0.656146 19 8 0 -3.417698 -0.364330 0.655647 20 6 0 -2.374445 1.500443 -0.176376 21 1 0 -2.263852 2.090338 -1.078915 22 6 0 -2.374343 0.060248 -0.176735 23 1 0 -2.263742 -0.529183 -1.079578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376263 0.000000 3 C 2.396319 1.425564 0.000000 4 C 1.425567 2.396326 2.695795 0.000000 5 H 1.087887 2.149510 3.394900 2.189350 0.000000 6 H 2.149511 1.087887 2.189347 3.394907 2.497268 7 H 3.373172 2.164289 1.089422 3.781429 4.285493 8 H 2.164280 3.373172 3.781433 1.089423 2.493726 9 C 2.523614 2.916553 2.548394 1.518912 3.476597 10 H 3.406419 3.849237 3.298731 2.142008 4.305503 11 H 2.959378 3.453084 3.281324 2.136764 3.760569 12 C 2.916566 2.523627 1.518911 2.548387 3.995710 13 H 3.453190 2.959454 2.136767 3.281385 4.459545 14 H 3.849201 3.406408 2.142001 3.298665 4.936288 15 C 4.771220 4.771174 3.882624 3.882755 5.630495 16 H 5.594492 5.594466 4.771507 4.771591 6.363130 17 H 5.317173 5.317101 4.290866 4.291056 6.246259 18 O 4.302936 3.919812 2.862996 3.790471 5.229555 19 O 3.919857 4.302901 3.790310 2.863052 4.651118 20 C 3.132990 2.798841 2.144478 2.912292 3.965810 21 H 3.513358 2.956132 2.524907 3.665606 4.183908 22 C 2.798880 3.133017 2.912245 2.144501 3.483031 23 H 2.956234 3.513495 3.665649 2.524899 3.311297 6 7 8 9 10 6 H 0.000000 7 H 2.493741 0.000000 8 H 4.285493 4.864012 0.000000 9 C 3.995694 3.527652 2.211189 0.000000 10 H 4.936325 4.192809 2.494902 1.095176 0.000000 11 H 4.459423 4.212982 2.561272 1.098802 1.757387 12 C 3.476614 2.211189 3.527646 1.553234 2.196671 13 H 3.760649 2.561259 4.213038 2.186432 2.908350 14 H 4.305502 2.494906 4.192745 2.196675 2.334459 15 C 5.630421 4.318068 4.318320 3.622783 3.053034 16 H 6.363083 5.109287 5.109472 4.682747 4.094577 17 H 6.246144 4.701445 4.701794 3.657825 2.895102 18 O 4.651006 3.059793 4.527338 3.526467 3.354000 19 O 5.229536 4.527106 3.059996 2.979899 2.429951 20 C 3.482961 2.592773 3.705151 3.156421 3.320343 21 H 3.311152 2.665187 4.454717 4.097826 4.375179 22 C 3.965852 3.705066 2.592862 2.779502 2.768016 23 H 4.184092 4.454742 2.665192 3.566930 3.609145 11 12 13 14 15 11 H 0.000000 12 C 2.186434 0.000000 13 H 2.300442 1.098802 0.000000 14 H 2.908415 1.095177 1.757383 0.000000 15 C 4.650308 3.622635 4.650106 3.052705 0.000000 16 H 5.716467 4.682630 5.716297 4.094308 1.103657 17 H 4.553733 3.657630 4.553450 2.894693 1.094985 18 O 4.587397 2.979945 3.972099 2.429923 1.421002 19 O 3.972122 3.526189 4.587117 3.353524 1.420999 20 C 4.225915 2.779503 3.813766 2.767945 2.271156 21 H 5.122271 3.566965 4.495729 3.609167 3.105523 22 C 3.813781 3.156294 4.225820 3.320077 2.271157 23 H 4.495707 4.097745 5.122246 4.374946 3.105485 16 17 18 19 20 16 H 0.000000 17 H 1.809629 0.000000 18 O 2.074669 2.062784 0.000000 19 O 2.074670 2.062784 2.288807 0.000000 20 C 2.888833 3.110941 1.400608 2.293037 0.000000 21 H 3.454377 4.018140 2.090401 3.219543 1.083873 22 C 2.888818 3.110956 2.293046 1.400612 1.440196 23 H 3.454296 4.018129 3.219514 2.090406 2.224278 21 22 23 21 H 0.000000 22 C 2.224275 0.000000 23 H 2.619521 1.083875 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098446 -0.687916 -0.746989 2 6 0 2.098367 0.688348 -0.746741 3 6 0 1.116120 1.347910 0.048496 4 6 0 1.116294 -1.347885 0.048032 5 1 0 2.704228 -1.248255 -1.455894 6 1 0 2.704080 1.249013 -1.455447 7 1 0 1.038331 2.432023 -0.025582 8 1 0 1.038691 -2.431988 -0.026407 9 6 0 0.811851 -0.776864 1.422202 10 1 0 -0.152252 -1.167633 1.764569 11 1 0 1.567202 -1.150502 2.127330 12 6 0 0.811685 0.776370 1.422451 13 1 0 1.566888 1.149940 2.127773 14 1 0 -0.152532 1.166826 1.764859 15 6 0 -2.520386 -0.000066 0.231682 16 1 0 -3.441235 -0.000060 -0.376674 17 1 0 -2.760469 -0.000151 1.300023 18 8 0 -1.736857 1.144397 -0.077405 19 8 0 -1.736756 -1.144411 -0.077569 20 6 0 -0.695390 0.720193 -0.912330 21 1 0 -0.586906 1.309951 -1.815214 22 6 0 -0.695354 -0.720002 -0.912478 23 1 0 -0.586915 -1.309570 -1.815494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539048 1.0338435 0.9614848 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 653.9669012631 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= 9.57D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000012 -0.002821 0.000002 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.496393754 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0097 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 0.001105148 0.001270949 0.000153519 2 6 0.001106116 -0.001271442 0.000152318 3 6 -0.022754254 -0.007661576 -0.012138601 4 6 -0.022752512 0.007667078 -0.012129660 5 1 -0.000005976 -0.000057288 -0.000104763 6 1 -0.000005907 0.000057301 -0.000104670 7 1 0.000678698 0.000017266 0.000156860 8 1 0.000675092 -0.000016294 0.000155269 9 6 0.000680180 -0.001306721 0.000891165 10 1 0.000321246 -0.000434283 0.000133471 11 1 -0.000323257 -0.000008690 -0.000283780 12 6 0.000679771 0.001306035 0.000892266 13 1 -0.000323417 0.000008912 -0.000283768 14 1 0.000321429 0.000435013 0.000133801 15 6 0.002214790 0.000000431 -0.000474774 16 1 -0.000230750 -0.000000045 0.000774033 17 1 -0.000373096 -0.000000304 -0.000767865 18 8 -0.001443724 -0.001151963 -0.001247936 19 8 -0.001443171 0.001151768 -0.001247992 20 6 0.021660068 0.009357646 0.013472240 21 1 -0.000723721 -0.000763939 -0.000797181 22 6 0.021661426 -0.009365001 0.013462439 23 1 -0.000724179 0.000765146 -0.000796393 ------------------------------------------------------------------- Cartesian Forces: Max 0.022754254 RMS 0.006546760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022215592 RMS 0.002488444 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00176 0.00282 0.00646 0.01326 Eigenvalues --- 0.01358 0.01437 0.01462 0.01555 0.01838 Eigenvalues --- 0.02146 0.02200 0.02293 0.02338 0.02567 Eigenvalues --- 0.03124 0.03291 0.03591 0.03616 0.04262 Eigenvalues --- 0.04549 0.04673 0.05090 0.05208 0.05259 Eigenvalues --- 0.05410 0.06116 0.06159 0.07638 0.08392 Eigenvalues --- 0.08783 0.09418 0.10891 0.11771 0.12001 Eigenvalues --- 0.12531 0.15232 0.16058 0.16463 0.18534 Eigenvalues --- 0.22656 0.23809 0.25303 0.25987 0.27427 Eigenvalues --- 0.27673 0.29561 0.30378 0.30954 0.31712 Eigenvalues --- 0.33051 0.33848 0.35162 0.35177 0.36031 Eigenvalues --- 0.36123 0.38801 0.38923 0.40491 0.40651 Eigenvalues --- 0.427841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D81 D78 D83 1 0.50415 0.50404 -0.21609 0.21608 -0.21399 D80 D79 D82 A40 A41 1 0.21399 0.21123 -0.21123 -0.14048 -0.14048 RFO step: Lambda0=4.479940266D-04 Lambda=-5.85182247D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.02107115 RMS(Int)= 0.00068734 Iteration 2 RMS(Cart)= 0.00059804 RMS(Int)= 0.00024731 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00024731 Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60076 -0.00258 0.00000 -0.00144 -0.00127 2.59950 R2 2.69393 0.00010 0.00000 0.00305 0.00313 2.69707 R3 2.05581 0.00009 0.00000 0.00008 0.00008 2.05589 R4 2.69393 0.00010 0.00000 0.00306 0.00314 2.69706 R5 2.05581 0.00009 0.00000 0.00008 0.00008 2.05589 R6 2.05871 -0.00004 0.00000 0.00001 0.00001 2.05872 R7 2.87033 -0.00001 0.00000 0.00049 0.00039 2.87072 R8 4.05248 -0.02222 0.00000 0.00000 0.00000 4.05248 R9 2.05871 -0.00004 0.00000 0.00001 0.00001 2.05872 R10 2.87033 -0.00001 0.00000 0.00049 0.00039 2.87072 R11 4.05252 -0.02222 0.00000 0.00000 0.00000 4.05252 R12 2.06958 -0.00130 0.00000 -0.00089 -0.00125 2.06833 R13 2.07644 -0.00040 0.00000 -0.00039 -0.00039 2.07605 R14 2.93519 0.00097 0.00000 0.00040 -0.00023 2.93496 R15 5.47095 -0.00162 0.00000 0.20479 0.20488 5.67583 R16 2.07643 -0.00040 0.00000 -0.00039 -0.00039 2.07605 R17 2.06958 -0.00130 0.00000 -0.00089 -0.00125 2.06833 R18 5.47018 -0.00162 0.00000 0.20483 0.20493 5.67510 R19 2.08561 -0.00024 0.00000 0.00113 0.00113 2.08675 R20 2.06922 -0.00040 0.00000 -0.00049 -0.00029 2.06893 R21 2.68531 -0.00020 0.00000 -0.00146 -0.00144 2.68386 R22 2.68530 -0.00020 0.00000 -0.00146 -0.00144 2.68386 R23 2.64676 0.00050 0.00000 0.00184 0.00202 2.64879 R24 2.64677 0.00050 0.00000 0.00184 0.00202 2.64880 R25 2.04822 0.00017 0.00000 0.00101 0.00101 2.04923 R26 2.72158 0.00297 0.00000 0.00446 0.00444 2.72601 R27 2.04823 0.00017 0.00000 0.00101 0.00101 2.04924 A1 2.05196 -0.00017 0.00000 -0.00037 -0.00043 2.05154 A2 2.11206 0.00001 0.00000 0.00082 0.00084 2.11290 A3 2.10435 0.00007 0.00000 -0.00018 -0.00016 2.10419 A4 2.05196 -0.00017 0.00000 -0.00037 -0.00042 2.05153 A5 2.11206 0.00001 0.00000 0.00082 0.00084 2.11290 A6 2.10435 0.00007 0.00000 -0.00019 -0.00016 2.10419 A7 2.06199 -0.00047 0.00000 -0.00176 -0.00171 2.06028 A8 2.05851 0.00037 0.00000 -0.00254 -0.00266 2.05586 A9 1.76876 -0.00093 0.00000 0.00205 0.00214 1.77090 A10 2.00606 -0.00033 0.00000 -0.00050 -0.00045 2.00560 A11 1.77267 0.00071 0.00000 0.00312 0.00306 1.77573 A12 1.69697 0.00104 0.00000 0.00313 0.00308 1.70004 A13 2.06197 -0.00047 0.00000 -0.00176 -0.00171 2.06026 A14 2.05849 0.00037 0.00000 -0.00254 -0.00265 2.05584 A15 1.76878 -0.00093 0.00000 0.00205 0.00214 1.77092 A16 2.00605 -0.00033 0.00000 -0.00049 -0.00045 2.00561 A17 1.77274 0.00071 0.00000 0.00310 0.00304 1.77579 A18 1.69695 0.00104 0.00000 0.00313 0.00308 1.70003 A19 1.90195 -0.00063 0.00000 0.00081 0.00093 1.90288 A20 1.89120 0.00054 0.00000 -0.00129 -0.00128 1.88993 A21 1.95639 -0.00080 0.00000 -0.00022 -0.00009 1.95630 A22 1.85794 -0.00032 0.00000 0.00021 0.00039 1.85833 A23 1.93549 0.00075 0.00000 0.00045 0.00004 1.93553 A24 1.91773 0.00047 0.00000 0.00002 0.00001 1.91773 A25 2.21309 -0.00129 0.00000 -0.00059 -0.00124 2.21186 A26 1.95640 -0.00080 0.00000 -0.00022 -0.00009 1.95631 A27 1.89121 0.00054 0.00000 -0.00129 -0.00128 1.88993 A28 1.90194 -0.00063 0.00000 0.00081 0.00093 1.90287 A29 1.91772 0.00047 0.00000 0.00002 0.00001 1.91773 A30 1.93550 0.00075 0.00000 0.00045 0.00003 1.93553 A31 1.85794 -0.00032 0.00000 0.00021 0.00039 1.85832 A32 2.21338 -0.00129 0.00000 -0.00061 -0.00125 2.21213 A33 1.93357 -0.00093 0.00000 -0.00198 -0.00208 1.93148 A34 1.91788 0.00016 0.00000 0.00117 0.00130 1.91918 A35 1.91789 0.00016 0.00000 0.00117 0.00130 1.91919 A36 1.91047 0.00051 0.00000 0.00130 0.00155 1.91202 A37 1.91047 0.00051 0.00000 0.00130 0.00155 1.91203 A38 1.87253 -0.00038 0.00000 -0.00295 -0.00365 1.86889 A39 0.83003 0.00085 0.00000 -0.03269 -0.03190 0.79813 A40 1.52984 -0.00249 0.00000 -0.04491 -0.04527 1.48458 A41 1.52989 -0.00249 0.00000 -0.04492 -0.04527 1.48462 A42 1.87103 0.00107 0.00000 -0.00796 -0.00876 1.86227 A43 1.87103 0.00107 0.00000 -0.00796 -0.00876 1.86227 A44 1.84667 0.00213 0.00000 0.00232 0.00251 1.84918 A45 1.70057 -0.00083 0.00000 0.00462 0.00460 1.70517 A46 1.86789 0.00087 0.00000 -0.00062 -0.00062 1.86726 A47 1.98909 -0.00027 0.00000 0.00403 0.00407 1.99316 A48 1.87858 -0.00083 0.00000 -0.00250 -0.00273 1.87585 A49 2.14603 -0.00036 0.00000 -0.00606 -0.00601 2.14002 A50 1.84670 0.00213 0.00000 0.00232 0.00251 1.84921 A51 1.86791 0.00087 0.00000 -0.00063 -0.00063 1.86729 A52 1.70054 -0.00083 0.00000 0.00463 0.00460 1.70514 A53 1.87857 -0.00083 0.00000 -0.00250 -0.00273 1.87584 A54 1.98909 -0.00027 0.00000 0.00403 0.00407 1.99316 A55 2.14603 -0.00036 0.00000 -0.00606 -0.00601 2.14002 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 -2.95850 0.00048 0.00000 -0.00156 -0.00155 -2.96005 D3 2.95848 -0.00048 0.00000 0.00156 0.00155 2.96003 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 3.03042 -0.00029 0.00000 0.00389 0.00386 3.03428 D6 -0.71175 -0.00116 0.00000 -0.00451 -0.00449 -0.71624 D7 1.11345 -0.00036 0.00000 -0.00044 -0.00049 1.11296 D8 0.07107 0.00019 0.00000 0.00222 0.00220 0.07328 D9 2.61208 -0.00067 0.00000 -0.00618 -0.00614 2.60594 D10 -1.84590 0.00013 0.00000 -0.00211 -0.00214 -1.84804 D11 -3.03036 0.00029 0.00000 -0.00391 -0.00387 -3.03423 D12 0.71174 0.00116 0.00000 0.00451 0.00449 0.71623 D13 -1.11348 0.00036 0.00000 0.00045 0.00049 -1.11299 D14 -0.07104 -0.00019 0.00000 -0.00224 -0.00222 -0.07326 D15 -2.61212 0.00067 0.00000 0.00618 0.00614 -2.60598 D16 1.84585 -0.00013 0.00000 0.00212 0.00214 1.84799 D17 -0.67491 -0.00089 0.00000 -0.00427 -0.00432 -0.67923 D18 1.44430 -0.00044 0.00000 -0.00525 -0.00523 1.43907 D19 -2.82401 -0.00086 0.00000 -0.00526 -0.00496 -2.82897 D20 3.04843 0.00001 0.00000 0.00428 0.00418 3.05261 D21 -1.11555 0.00046 0.00000 0.00330 0.00327 -1.11227 D22 0.89933 0.00003 0.00000 0.00329 0.00354 0.90287 D23 1.19189 -0.00125 0.00000 -0.00076 -0.00078 1.19111 D24 -2.97209 -0.00080 0.00000 -0.00174 -0.00169 -2.97378 D25 -0.95721 -0.00122 0.00000 -0.00176 -0.00142 -0.95864 D26 2.98222 0.00070 0.00000 -0.00239 -0.00254 2.97968 D27 -1.24914 0.00072 0.00000 0.00445 0.00441 -1.24472 D28 0.98244 0.00027 0.00000 -0.00033 -0.00032 0.98212 D29 -1.16909 0.00011 0.00000 -0.00240 -0.00248 -1.17157 D30 0.88274 0.00013 0.00000 0.00443 0.00448 0.88721 D31 3.11432 -0.00033 0.00000 -0.00035 -0.00026 3.11406 D32 0.87947 0.00024 0.00000 -0.00122 -0.00126 0.87821 D33 2.93130 0.00027 0.00000 0.00562 0.00569 2.93699 D34 -1.12031 -0.00019 0.00000 0.00084 0.00096 -1.11935 D35 2.82413 0.00086 0.00000 0.00527 0.00496 2.82909 D36 -1.44417 0.00044 0.00000 0.00525 0.00523 -1.43894 D37 0.67504 0.00089 0.00000 0.00427 0.00432 0.67935 D38 -0.89929 -0.00003 0.00000 -0.00327 -0.00352 -0.90281 D39 1.11560 -0.00046 0.00000 -0.00328 -0.00325 1.11234 D40 -3.04839 -0.00001 0.00000 -0.00426 -0.00417 -3.05255 D41 0.95733 0.00122 0.00000 0.00176 0.00142 0.95875 D42 2.97222 0.00080 0.00000 0.00174 0.00169 2.97391 D43 -1.19177 0.00125 0.00000 0.00076 0.00078 -1.19099 D44 -2.98204 -0.00070 0.00000 0.00237 0.00253 -2.97951 D45 -0.98225 -0.00027 0.00000 0.00032 0.00031 -0.98194 D46 1.24933 -0.00073 0.00000 -0.00446 -0.00443 1.24490 D47 1.16926 -0.00011 0.00000 0.00239 0.00247 1.17173 D48 -3.11414 0.00033 0.00000 0.00034 0.00025 -3.11389 D49 -0.88256 -0.00013 0.00000 -0.00444 -0.00449 -0.88705 D50 -0.87931 -0.00024 0.00000 0.00121 0.00126 -0.87806 D51 1.12048 0.00019 0.00000 -0.00085 -0.00097 1.11951 D52 -2.93113 -0.00027 0.00000 -0.00563 -0.00570 -2.93683 D53 -1.56055 0.00089 0.00000 0.03500 0.03524 -1.52531 D54 2.68642 0.00074 0.00000 0.03599 0.03606 2.72248 D55 0.60098 -0.00005 0.00000 0.03558 0.03580 0.63678 D56 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D57 -2.10399 -0.00048 0.00000 0.00176 0.00167 -2.10232 D58 2.12997 -0.00083 0.00000 0.00121 0.00116 2.13114 D59 -2.13015 0.00083 0.00000 -0.00121 -0.00116 -2.13131 D60 2.04914 0.00035 0.00000 0.00055 0.00050 2.04964 D61 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D62 2.10381 0.00048 0.00000 -0.00176 -0.00167 2.10214 D63 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D64 -2.04932 -0.00035 0.00000 -0.00055 -0.00051 -2.04982 D65 -0.61539 0.00012 0.00000 -0.03147 -0.03171 -0.64709 D66 0.93742 -0.00100 0.00000 -0.05051 -0.05012 0.88730 D67 1.56046 -0.00089 0.00000 -0.03499 -0.03524 1.52523 D68 -0.60107 0.00005 0.00000 -0.03558 -0.03579 -0.63687 D69 -2.68651 -0.00074 0.00000 -0.03598 -0.03606 -2.72257 D70 0.61547 -0.00012 0.00000 0.03147 0.03171 0.64717 D71 -0.93723 0.00100 0.00000 0.05049 0.05010 -0.88713 D72 2.72612 -0.00047 0.00000 0.01556 0.01475 2.74087 D73 -2.72630 0.00047 0.00000 -0.01554 -0.01474 -2.74104 D74 -1.43940 -0.00053 0.00000 0.01659 0.01605 -1.42335 D75 -0.60864 0.00041 0.00000 -0.01451 -0.01344 -0.62207 D76 0.60844 -0.00041 0.00000 0.01452 0.01345 0.62189 D77 1.43921 0.00053 0.00000 -0.01658 -0.01604 1.42317 D78 -1.78532 -0.00028 0.00000 0.06671 0.06684 -1.71848 D79 2.37076 0.00045 0.00000 0.06759 0.06759 2.43835 D80 0.29922 -0.00022 0.00000 0.06702 0.06698 0.36619 D81 1.78527 0.00028 0.00000 -0.06671 -0.06684 1.71843 D82 -2.37079 -0.00045 0.00000 -0.06758 -0.06759 -2.43838 D83 -0.29926 0.00021 0.00000 -0.06702 -0.06697 -0.36623 D84 -2.17678 -0.00150 0.00000 -0.04001 -0.03982 -2.21660 D85 2.25908 -0.00158 0.00000 -0.04838 -0.04833 2.21075 D86 -0.18436 0.00013 0.00000 -0.04075 -0.04058 -0.22494 D87 2.17691 0.00150 0.00000 0.04000 0.03981 2.21672 D88 0.18446 -0.00013 0.00000 0.04075 0.04057 0.22504 D89 -2.25896 0.00158 0.00000 0.04838 0.04832 -2.21063 D90 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00010 D91 1.97814 0.00247 0.00000 0.00119 0.00131 1.97946 D92 -1.93893 0.00059 0.00000 -0.00211 -0.00211 -1.94104 D93 -1.97831 -0.00247 0.00000 -0.00118 -0.00130 -1.97961 D94 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D95 2.36605 -0.00188 0.00000 -0.00330 -0.00341 2.36263 D96 1.93874 -0.00059 0.00000 0.00212 0.00212 1.94086 D97 -2.36619 0.00188 0.00000 0.00331 0.00342 -2.36277 D98 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.162891 0.001800 NO RMS Displacement 0.021415 0.001200 NO Predicted change in Energy=-1.048464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417249 0.092769 -0.010333 2 6 0 0.417111 1.468362 -0.009884 3 6 0 -0.563120 2.127997 0.790740 4 6 0 -0.562829 -0.567590 0.789883 5 1 0 1.020846 -0.468246 -0.720631 6 1 0 1.020591 2.029962 -0.719820 7 1 0 -0.637762 3.212492 0.718937 8 1 0 -0.637206 -1.652058 0.717396 9 6 0 -0.854268 0.003175 2.167204 10 1 0 -1.814051 -0.387488 2.519565 11 1 0 -0.091212 -0.370465 2.863662 12 6 0 -0.854502 1.556287 2.167680 13 1 0 -0.091626 1.929728 2.864442 14 1 0 -1.814435 1.946447 2.520195 15 6 0 -4.222863 0.779933 0.942160 16 1 0 -5.104671 0.780006 0.277479 17 1 0 -4.530917 0.779673 1.992757 18 8 0 -3.419957 1.922316 0.682585 19 8 0 -3.419755 -0.362188 0.682075 20 6 0 -2.380954 1.501613 -0.158950 21 1 0 -2.279643 2.086326 -1.066576 22 6 0 -2.380852 0.059069 -0.159316 23 1 0 -2.279531 -0.525171 -1.067247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375594 0.000000 3 C 2.396872 1.427224 0.000000 4 C 1.427225 2.396875 2.695587 0.000000 5 H 1.087930 2.149444 3.396126 2.190788 0.000000 6 H 2.149444 1.087930 2.190786 3.396130 2.498208 7 H 3.373063 2.164700 1.089430 3.781490 4.286160 8 H 2.164691 3.373062 3.781492 1.089430 2.493686 9 C 2.523182 2.915971 2.548389 1.519118 3.475325 10 H 3.407306 3.849724 3.298686 2.142380 4.306047 11 H 2.955159 3.449195 3.280551 2.135846 3.754116 12 C 2.915986 2.523196 1.519118 2.548381 3.994747 13 H 3.449305 2.955236 2.135851 3.280613 4.454282 14 H 3.849689 3.407295 2.142374 3.298617 4.936853 15 C 4.786448 4.786406 3.903066 3.903185 5.640861 16 H 5.571960 5.571937 4.765102 4.765176 6.330586 17 H 5.382244 5.382178 4.359614 4.359786 6.304113 18 O 4.307149 3.925389 2.866273 3.791348 5.234934 19 O 3.925431 4.307117 3.791199 2.866328 4.658086 20 C 3.136378 2.802230 2.144478 2.913324 3.970903 21 H 3.516127 2.961580 2.529389 3.665673 4.187928 22 C 2.802267 3.136404 2.913282 2.144501 3.487791 23 H 2.961679 3.516258 3.665717 2.529387 3.319017 6 7 8 9 10 6 H 0.000000 7 H 2.493699 0.000000 8 H 4.286158 4.864550 0.000000 9 C 3.994730 3.527615 2.211075 0.000000 10 H 4.936889 4.193539 2.496381 1.094514 0.000000 11 H 4.454155 4.211430 2.558719 1.098597 1.756948 12 C 3.475342 2.211074 3.527608 1.553112 2.196091 13 H 3.754199 2.558699 4.211491 2.186177 2.907779 14 H 4.306048 2.496389 4.193470 2.196094 2.333935 15 C 5.640794 4.338217 4.338437 3.667631 3.107001 16 H 6.330547 5.105404 5.105556 4.715978 4.149479 17 H 6.304009 4.764229 4.764540 3.761798 3.003522 18 O 4.657982 3.066999 4.530018 3.531282 3.359855 19 O 5.234917 4.529810 3.067179 2.986774 2.440347 20 C 3.487726 2.595479 3.708676 3.160233 3.326337 21 H 3.318879 2.674338 4.455970 4.102260 4.381431 22 C 3.970944 3.708607 2.595550 2.783213 2.774361 23 H 4.188103 4.456005 2.674333 3.573821 3.619510 11 12 13 14 15 11 H 0.000000 12 C 2.186178 0.000000 13 H 2.300193 1.098597 0.000000 14 H 2.907843 1.094515 1.756945 0.000000 15 C 4.699588 3.667490 4.699396 3.106683 0.000000 16 H 5.757317 4.715868 5.757157 4.149219 1.104258 17 H 4.668219 3.761616 4.667950 3.003136 1.094830 18 O 4.592873 2.986812 3.979742 2.440306 1.420239 19 O 3.979772 3.531019 4.592608 3.359395 1.420235 20 C 4.228921 2.783209 3.816438 2.774282 2.264044 21 H 5.125605 3.573847 4.501649 3.619519 3.085091 22 C 3.816457 3.160113 4.228833 3.326079 2.264045 23 H 4.501635 4.102186 5.125586 4.381204 3.085053 16 17 18 19 20 16 H 0.000000 17 H 1.808694 0.000000 18 O 2.075390 2.063108 0.000000 19 O 2.075392 2.063108 2.284505 0.000000 20 C 2.851284 3.126241 1.401678 2.293509 0.000000 21 H 3.390241 4.016852 2.094464 3.217585 1.084407 22 C 2.851268 3.126254 2.293518 1.401683 1.442544 23 H 3.390161 4.016837 3.217558 2.094469 2.223318 21 22 23 21 H 0.000000 22 C 2.223316 0.000000 23 H 2.611496 1.084409 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.095653 -0.687597 -0.761261 2 6 0 2.095581 0.687996 -0.761032 3 6 0 1.118427 1.347806 0.043200 4 6 0 1.118587 -1.347781 0.042774 5 1 0 2.696524 -1.248755 -1.473755 6 1 0 2.696389 1.249453 -1.473344 7 1 0 1.043564 2.432293 -0.028492 8 1 0 1.043885 -2.432257 -0.029256 9 6 0 0.832405 -0.776782 1.421099 10 1 0 -0.126053 -1.167342 1.777164 11 1 0 1.598081 -1.150347 2.114716 12 6 0 0.832246 0.776330 1.421328 13 1 0 1.597778 1.149846 2.115130 14 1 0 -0.126324 1.166593 1.777421 15 6 0 -2.540779 -0.000060 0.208724 16 1 0 -3.425103 -0.000050 -0.452606 17 1 0 -2.844843 -0.000137 1.260483 18 8 0 -1.738810 1.142244 -0.054079 19 8 0 -1.738717 -1.142261 -0.054224 20 6 0 -0.703027 0.721356 -0.899483 21 1 0 -0.605134 1.305919 -1.807582 22 6 0 -0.702995 -0.721187 -0.899619 23 1 0 -0.605148 -1.305577 -1.807835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9577016 1.0284927 0.9565073 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 653.3902882023 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= 9.64D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000007 -0.002261 0.000001 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.496387297 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0097 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 0.000482736 0.001064921 0.000214631 2 6 0.000483341 -0.001064871 0.000213690 3 6 -0.022990500 -0.007875112 -0.012210803 4 6 -0.022990252 0.007879304 -0.012202745 5 1 -0.000013355 -0.000020948 -0.000080552 6 1 -0.000013219 0.000020969 -0.000080430 7 1 0.000520346 -0.000003509 0.000072858 8 1 0.000517593 0.000004182 0.000071944 9 6 0.000781275 -0.001193636 0.000659114 10 1 -0.000096269 -0.000452768 0.000136250 11 1 -0.000242282 -0.000044953 -0.000176128 12 6 0.000780486 0.001193404 0.000660085 13 1 -0.000242367 0.000045057 -0.000176135 14 1 -0.000095961 0.000453357 0.000136522 15 6 0.001751216 0.000000141 0.000330920 16 1 -0.000038622 -0.000000056 0.000527372 17 1 0.000207797 -0.000000209 -0.000876439 18 8 -0.001367473 -0.000919502 -0.001320732 19 8 -0.001367069 0.000919353 -0.001320912 20 6 0.022659373 0.008891700 0.013236752 21 1 -0.000693631 -0.000525877 -0.000522080 22 6 0.022660692 -0.008897545 0.013228473 23 1 -0.000693856 0.000526597 -0.000521655 ------------------------------------------------------------------- Cartesian Forces: Max 0.022990500 RMS 0.006636350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023129312 RMS 0.002584636 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00060 0.00176 0.00282 0.00634 0.01326 Eigenvalues --- 0.01358 0.01436 0.01454 0.01551 0.01833 Eigenvalues --- 0.02138 0.02199 0.02289 0.02334 0.02564 Eigenvalues --- 0.03113 0.03287 0.03588 0.03609 0.04254 Eigenvalues --- 0.04546 0.04656 0.05073 0.05195 0.05255 Eigenvalues --- 0.05400 0.06109 0.06156 0.07619 0.08382 Eigenvalues --- 0.08773 0.09412 0.10871 0.11771 0.11989 Eigenvalues --- 0.12522 0.15152 0.16003 0.16379 0.18460 Eigenvalues --- 0.22574 0.23776 0.25223 0.25951 0.27419 Eigenvalues --- 0.27466 0.29500 0.30376 0.30942 0.31607 Eigenvalues --- 0.33019 0.33825 0.35162 0.35175 0.36030 Eigenvalues --- 0.36123 0.38801 0.38922 0.40466 0.40642 Eigenvalues --- 0.427781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D78 D81 D80 1 0.52606 0.52603 0.19776 -0.19776 0.19168 D83 D79 D82 D71 D66 1 -0.19168 0.19071 -0.19071 0.13046 -0.13045 RFO step: Lambda0=7.986484837D-04 Lambda=-4.16703344D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.186 Iteration 1 RMS(Cart)= 0.02152122 RMS(Int)= 0.00072823 Iteration 2 RMS(Cart)= 0.00064527 RMS(Int)= 0.00022500 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00022500 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59950 -0.00253 0.00000 -0.00124 -0.00107 2.59842 R2 2.69707 -0.00044 0.00000 0.00188 0.00196 2.69903 R3 2.05589 0.00006 0.00000 0.00003 0.00003 2.05592 R4 2.69706 -0.00044 0.00000 0.00189 0.00196 2.69902 R5 2.05589 0.00006 0.00000 0.00003 0.00003 2.05592 R6 2.05872 -0.00004 0.00000 -0.00006 -0.00006 2.05866 R7 2.87072 -0.00006 0.00000 0.00047 0.00042 2.87113 R8 4.05248 -0.02313 0.00000 0.00000 0.00000 4.05248 R9 2.05872 -0.00004 0.00000 -0.00006 -0.00006 2.05867 R10 2.87072 -0.00006 0.00000 0.00047 0.00042 2.87113 R11 4.05252 -0.02313 0.00000 0.00000 0.00000 4.05252 R12 2.06833 -0.00113 0.00000 -0.00025 -0.00054 2.06779 R13 2.07605 -0.00026 0.00000 -0.00010 -0.00010 2.07595 R14 2.93496 0.00098 0.00000 0.00049 -0.00005 2.93491 R15 5.67583 -0.00192 0.00000 0.20549 0.20558 5.88141 R16 2.07605 -0.00026 0.00000 -0.00010 -0.00010 2.07595 R17 2.06833 -0.00113 0.00000 -0.00025 -0.00054 2.06779 R18 5.67510 -0.00192 0.00000 0.20553 0.20561 5.88072 R19 2.08675 -0.00029 0.00000 0.00074 0.00074 2.08749 R20 2.06893 -0.00036 0.00000 -0.00142 -0.00129 2.06764 R21 2.68386 -0.00001 0.00000 -0.00159 -0.00161 2.68225 R22 2.68386 -0.00001 0.00000 -0.00160 -0.00161 2.68225 R23 2.64879 0.00065 0.00000 0.00228 0.00242 2.65121 R24 2.64880 0.00064 0.00000 0.00228 0.00242 2.65122 R25 2.04923 0.00009 0.00000 0.00073 0.00073 2.04997 R26 2.72601 0.00279 0.00000 0.00342 0.00340 2.72941 R27 2.04924 0.00009 0.00000 0.00073 0.00073 2.04997 A1 2.05154 -0.00012 0.00000 0.00004 0.00000 2.05153 A2 2.11290 -0.00002 0.00000 0.00029 0.00031 2.11321 A3 2.10419 0.00007 0.00000 -0.00016 -0.00014 2.10405 A4 2.05153 -0.00012 0.00000 0.00004 0.00000 2.05153 A5 2.11290 -0.00002 0.00000 0.00029 0.00031 2.11321 A6 2.10419 0.00007 0.00000 -0.00016 -0.00014 2.10405 A7 2.06028 -0.00041 0.00000 -0.00077 -0.00071 2.05957 A8 2.05586 0.00042 0.00000 -0.00209 -0.00221 2.05365 A9 1.77090 -0.00121 0.00000 -0.00101 -0.00096 1.76994 A10 2.00560 -0.00036 0.00000 0.00005 0.00010 2.00570 A11 1.77573 0.00070 0.00000 0.00139 0.00133 1.77706 A12 1.70004 0.00118 0.00000 0.00452 0.00452 1.70456 A13 2.06026 -0.00041 0.00000 -0.00077 -0.00071 2.05955 A14 2.05584 0.00042 0.00000 -0.00209 -0.00221 2.05363 A15 1.77092 -0.00121 0.00000 -0.00101 -0.00096 1.76996 A16 2.00561 -0.00036 0.00000 0.00006 0.00010 2.00571 A17 1.77579 0.00070 0.00000 0.00138 0.00132 1.77711 A18 1.70003 0.00118 0.00000 0.00453 0.00453 1.70455 A19 1.90288 -0.00070 0.00000 0.00210 0.00229 1.90517 A20 1.88993 0.00060 0.00000 -0.00171 -0.00173 1.88819 A21 1.95630 -0.00083 0.00000 -0.00003 0.00009 1.95639 A22 1.85833 -0.00033 0.00000 -0.00028 -0.00012 1.85821 A23 1.93553 0.00081 0.00000 0.00005 -0.00041 1.93512 A24 1.91773 0.00047 0.00000 -0.00017 -0.00015 1.91758 A25 2.21186 -0.00143 0.00000 -0.00494 -0.00566 2.20619 A26 1.95631 -0.00083 0.00000 -0.00003 0.00009 1.95640 A27 1.88993 0.00060 0.00000 -0.00171 -0.00173 1.88820 A28 1.90287 -0.00070 0.00000 0.00210 0.00229 1.90516 A29 1.91773 0.00047 0.00000 -0.00017 -0.00015 1.91758 A30 1.93553 0.00081 0.00000 0.00005 -0.00041 1.93512 A31 1.85832 -0.00033 0.00000 -0.00028 -0.00012 1.85820 A32 2.21213 -0.00143 0.00000 -0.00495 -0.00567 2.20646 A33 1.93148 -0.00079 0.00000 0.00055 0.00048 1.93197 A34 1.91918 0.00005 0.00000 0.00015 0.00027 1.91945 A35 1.91919 0.00005 0.00000 0.00015 0.00027 1.91946 A36 1.91202 0.00060 0.00000 0.00145 0.00166 1.91368 A37 1.91203 0.00060 0.00000 0.00145 0.00166 1.91369 A38 1.86889 -0.00050 0.00000 -0.00385 -0.00449 1.86440 A39 0.79813 0.00092 0.00000 -0.03044 -0.02976 0.76837 A40 1.48458 -0.00251 0.00000 -0.04247 -0.04279 1.44178 A41 1.48462 -0.00251 0.00000 -0.04247 -0.04280 1.44181 A42 1.86227 0.00111 0.00000 -0.00965 -0.01043 1.85184 A43 1.86227 0.00111 0.00000 -0.00965 -0.01043 1.85184 A44 1.84918 0.00208 0.00000 0.00245 0.00262 1.85180 A45 1.70517 -0.00096 0.00000 0.00341 0.00339 1.70856 A46 1.86726 0.00093 0.00000 -0.00035 -0.00034 1.86692 A47 1.99316 -0.00039 0.00000 0.00220 0.00224 1.99540 A48 1.87585 -0.00079 0.00000 -0.00267 -0.00289 1.87297 A49 2.14002 -0.00020 0.00000 -0.00351 -0.00347 2.13656 A50 1.84921 0.00208 0.00000 0.00245 0.00262 1.85183 A51 1.86729 0.00093 0.00000 -0.00035 -0.00035 1.86694 A52 1.70514 -0.00096 0.00000 0.00341 0.00340 1.70854 A53 1.87584 -0.00079 0.00000 -0.00267 -0.00289 1.87295 A54 1.99316 -0.00039 0.00000 0.00220 0.00224 1.99540 A55 2.14002 -0.00020 0.00000 -0.00351 -0.00347 2.13656 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 -2.96005 0.00045 0.00000 -0.00105 -0.00103 -2.96107 D3 2.96003 -0.00045 0.00000 0.00104 0.00103 2.96105 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.03428 -0.00036 0.00000 0.00180 0.00176 3.03604 D6 -0.71624 -0.00108 0.00000 -0.00292 -0.00293 -0.71917 D7 1.11296 -0.00026 0.00000 0.00110 0.00108 1.11404 D8 0.07328 0.00009 0.00000 0.00071 0.00069 0.07397 D9 2.60594 -0.00062 0.00000 -0.00401 -0.00400 2.60195 D10 -1.84804 0.00019 0.00000 0.00001 0.00001 -1.84803 D11 -3.03423 0.00036 0.00000 -0.00181 -0.00177 -3.03600 D12 0.71623 0.00108 0.00000 0.00292 0.00293 0.71916 D13 -1.11299 0.00026 0.00000 -0.00110 -0.00107 -1.11406 D14 -0.07326 -0.00009 0.00000 -0.00072 -0.00070 -0.07396 D15 -2.60598 0.00062 0.00000 0.00401 0.00400 -2.60198 D16 1.84799 -0.00019 0.00000 -0.00001 0.00000 1.84798 D17 -0.67923 -0.00078 0.00000 -0.00268 -0.00274 -0.68197 D18 1.43907 -0.00032 0.00000 -0.00407 -0.00405 1.43502 D19 -2.82897 -0.00075 0.00000 -0.00421 -0.00392 -2.83289 D20 3.05261 -0.00005 0.00000 0.00216 0.00206 3.05467 D21 -1.11227 0.00041 0.00000 0.00077 0.00075 -1.11152 D22 0.90287 -0.00002 0.00000 0.00062 0.00089 0.90376 D23 1.19111 -0.00137 0.00000 -0.00181 -0.00186 1.18925 D24 -2.97378 -0.00091 0.00000 -0.00320 -0.00316 -2.97694 D25 -0.95864 -0.00134 0.00000 -0.00335 -0.00303 -0.96166 D26 2.97968 0.00082 0.00000 -0.00145 -0.00159 2.97809 D27 -1.24472 0.00065 0.00000 0.00303 0.00300 -1.24172 D28 0.98212 0.00032 0.00000 0.00061 0.00063 0.98275 D29 -1.17157 0.00018 0.00000 -0.00215 -0.00223 -1.17380 D30 0.88721 0.00001 0.00000 0.00232 0.00236 0.88958 D31 3.11406 -0.00032 0.00000 -0.00009 -0.00001 3.11405 D32 0.87821 0.00033 0.00000 -0.00038 -0.00041 0.87780 D33 2.93699 0.00016 0.00000 0.00410 0.00418 2.94117 D34 -1.11935 -0.00016 0.00000 0.00169 0.00181 -1.11754 D35 2.82909 0.00075 0.00000 0.00422 0.00392 2.83301 D36 -1.43894 0.00032 0.00000 0.00407 0.00405 -1.43489 D37 0.67935 0.00078 0.00000 0.00268 0.00275 0.68210 D38 -0.90281 0.00002 0.00000 -0.00061 -0.00087 -0.90368 D39 1.11234 -0.00041 0.00000 -0.00075 -0.00074 1.11160 D40 -3.05255 0.00005 0.00000 -0.00215 -0.00205 -3.05460 D41 0.95875 0.00134 0.00000 0.00335 0.00303 0.96178 D42 2.97391 0.00091 0.00000 0.00320 0.00317 2.97707 D43 -1.19099 0.00137 0.00000 0.00181 0.00186 -1.18913 D44 -2.97951 -0.00082 0.00000 0.00144 0.00158 -2.97793 D45 -0.98194 -0.00033 0.00000 -0.00062 -0.00064 -0.98259 D46 1.24490 -0.00065 0.00000 -0.00304 -0.00301 1.24189 D47 1.17173 -0.00018 0.00000 0.00214 0.00222 1.17395 D48 -3.11389 0.00031 0.00000 0.00008 0.00000 -3.11389 D49 -0.88705 -0.00001 0.00000 -0.00233 -0.00237 -0.88942 D50 -0.87806 -0.00033 0.00000 0.00037 0.00040 -0.87766 D51 1.11951 0.00016 0.00000 -0.00170 -0.00183 1.11769 D52 -2.93683 -0.00016 0.00000 -0.00411 -0.00419 -2.94103 D53 -1.52531 0.00097 0.00000 0.03813 0.03830 -1.48701 D54 2.72248 0.00079 0.00000 0.03923 0.03924 2.76172 D55 0.63678 -0.00002 0.00000 0.03958 0.03972 0.67650 D56 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00009 D57 -2.10232 -0.00053 0.00000 0.00230 0.00223 -2.10009 D58 2.13114 -0.00091 0.00000 0.00272 0.00272 2.13386 D59 -2.13131 0.00091 0.00000 -0.00272 -0.00273 -2.13404 D60 2.04964 0.00038 0.00000 -0.00043 -0.00050 2.04914 D61 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D62 2.10214 0.00053 0.00000 -0.00230 -0.00224 2.09990 D63 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D64 -2.04982 -0.00038 0.00000 0.00042 0.00049 -2.04934 D65 -0.64709 0.00011 0.00000 -0.03557 -0.03572 -0.68281 D66 0.88730 -0.00101 0.00000 -0.05209 -0.05174 0.83556 D67 1.52523 -0.00097 0.00000 -0.03813 -0.03830 1.48693 D68 -0.63687 0.00002 0.00000 -0.03958 -0.03972 -0.67659 D69 -2.72257 -0.00079 0.00000 -0.03922 -0.03924 -2.76180 D70 0.64717 -0.00011 0.00000 0.03557 0.03572 0.68289 D71 -0.88713 0.00101 0.00000 0.05207 0.05173 -0.83540 D72 2.74087 -0.00055 0.00000 0.01374 0.01307 2.75394 D73 -2.74104 0.00055 0.00000 -0.01373 -0.01306 -2.75410 D74 -1.42335 -0.00060 0.00000 0.01523 0.01482 -1.40853 D75 -0.62207 0.00051 0.00000 -0.01224 -0.01131 -0.63338 D76 0.62189 -0.00051 0.00000 0.01225 0.01132 0.63321 D77 1.42317 0.00060 0.00000 -0.01521 -0.01481 1.40836 D78 -1.71848 -0.00005 0.00000 0.06694 0.06705 -1.65143 D79 2.43835 0.00051 0.00000 0.06523 0.06519 2.50354 D80 0.36619 -0.00025 0.00000 0.06492 0.06488 0.43108 D81 1.71843 0.00005 0.00000 -0.06694 -0.06704 1.65139 D82 -2.43838 -0.00051 0.00000 -0.06523 -0.06519 -2.50357 D83 -0.36623 0.00025 0.00000 -0.06492 -0.06488 -0.43111 D84 -2.21660 -0.00156 0.00000 -0.03870 -0.03850 -2.25510 D85 2.21075 -0.00141 0.00000 -0.04500 -0.04493 2.16582 D86 -0.22494 0.00013 0.00000 -0.03915 -0.03896 -0.26391 D87 2.21672 0.00156 0.00000 0.03869 0.03849 2.25521 D88 0.22504 -0.00013 0.00000 0.03914 0.03896 0.26400 D89 -2.21063 0.00141 0.00000 0.04500 0.04492 -2.16571 D90 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D91 1.97946 0.00247 0.00000 0.00140 0.00150 1.98096 D92 -1.94104 0.00064 0.00000 -0.00219 -0.00220 -1.94323 D93 -1.97961 -0.00247 0.00000 -0.00139 -0.00149 -1.98110 D94 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D95 2.36263 -0.00183 0.00000 -0.00358 -0.00369 2.35894 D96 1.94086 -0.00064 0.00000 0.00220 0.00221 1.94307 D97 -2.36277 0.00183 0.00000 0.00359 0.00370 -2.35907 D98 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.155327 0.001800 NO RMS Displacement 0.021930 0.001200 NO Predicted change in Energy= 1.189203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412249 0.093052 -0.016274 2 6 0 0.412114 1.468077 -0.015826 3 6 0 -0.561577 2.128190 0.794179 4 6 0 -0.561292 -0.567783 0.793324 5 1 0 1.010059 -0.468256 -0.731242 6 1 0 1.009810 2.029968 -0.730432 7 1 0 -0.635145 3.212819 0.723777 8 1 0 -0.634607 -1.652385 0.722234 9 6 0 -0.835276 0.003190 2.174379 10 1 0 -1.789413 -0.386957 2.541449 11 1 0 -0.061909 -0.370270 2.859385 12 6 0 -0.835508 1.556276 2.174856 13 1 0 -0.062321 1.929546 2.860169 14 1 0 -1.789796 1.945915 2.542075 15 6 0 -4.241553 0.779933 0.918869 16 1 0 -5.080968 0.780027 0.200790 17 1 0 -4.613112 0.779666 1.947994 18 8 0 -3.422492 1.919728 0.707521 19 8 0 -3.422292 -0.359617 0.707000 20 6 0 -2.386728 1.502508 -0.141840 21 1 0 -2.294044 2.084261 -1.052748 22 6 0 -2.386626 0.058167 -0.142211 23 1 0 -2.293929 -0.523106 -1.053426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375025 0.000000 3 C 2.397281 1.428262 0.000000 4 C 1.428263 2.397284 2.695973 0.000000 5 H 1.087945 2.149127 3.396835 2.191655 0.000000 6 H 2.149126 1.087945 2.191653 3.396837 2.498224 7 H 3.373078 2.165153 1.089398 3.781963 4.286501 8 H 2.165145 3.373076 3.781965 1.089399 2.493929 9 C 2.522569 2.915282 2.548625 1.519339 3.474213 10 H 3.408764 3.850653 3.299469 2.144043 4.307454 11 H 2.951086 3.445440 3.279794 2.134714 3.748509 12 C 2.915299 2.522583 1.519339 2.548617 3.993776 13 H 3.445554 2.951167 2.134720 3.279858 4.449459 14 H 3.850617 3.408753 2.144035 3.299398 4.937815 15 C 4.796266 4.796229 3.921169 3.921278 5.644490 16 H 5.540260 5.540242 4.753372 4.753436 6.287090 17 H 5.439121 5.439062 4.423205 4.423361 6.352611 18 O 4.308812 3.928285 2.869808 3.792299 5.236412 19 O 3.928325 4.308783 3.792159 2.869861 4.661124 20 C 3.136336 2.801889 2.144478 2.914250 3.971079 21 H 3.516136 2.962799 2.532688 3.666572 4.187577 22 C 2.801925 3.136362 2.914211 2.144501 3.487341 23 H 2.962893 3.516261 3.666614 2.532689 3.320112 6 7 8 9 10 6 H 0.000000 7 H 2.493940 0.000000 8 H 4.286498 4.865204 0.000000 9 C 3.993757 3.527891 2.211317 0.000000 10 H 4.937852 4.194599 2.498885 1.094227 0.000000 11 H 4.449327 4.210458 2.557189 1.098546 1.756597 12 C 3.474230 2.211314 3.527885 1.553086 2.195559 13 H 3.748595 2.557164 4.210523 2.186004 2.906994 14 H 4.307454 2.498895 4.194525 2.195561 2.332872 15 C 5.644430 4.354674 4.354870 3.712460 3.163445 16 H 6.287058 5.094835 5.094963 4.745991 4.204149 17 H 6.352517 4.821117 4.821396 3.863446 3.112310 18 O 4.661026 3.072728 4.531280 3.538146 3.369129 19 O 5.236397 4.531090 3.072892 2.996245 2.456062 20 C 3.487280 2.596633 3.710781 3.165411 3.335701 21 H 3.319982 2.679856 4.457221 4.107701 4.390880 22 C 3.971119 3.710722 2.596695 2.788602 2.785108 23 H 4.187744 4.457258 2.679848 3.580975 3.632657 11 12 13 14 15 11 H 0.000000 12 C 2.186005 0.000000 13 H 2.299816 1.098545 0.000000 14 H 2.907060 1.094228 1.756594 0.000000 15 C 4.749526 3.712325 4.749341 3.163135 0.000000 16 H 5.795021 4.745886 5.794869 4.203894 1.104651 17 H 4.781887 3.863274 4.781630 3.111941 1.094146 18 O 4.600883 2.996273 3.990581 2.456006 1.419388 19 O 3.990620 3.537895 4.600631 3.368682 1.419384 20 C 4.233135 2.788593 3.820639 2.785019 2.255569 21 H 5.129517 3.580994 4.507265 3.632651 3.062897 22 C 3.820661 3.165296 4.233053 3.335444 2.255568 23 H 4.507257 4.107630 5.129503 4.390654 3.062857 16 17 18 19 20 16 H 0.000000 17 H 1.808760 0.000000 18 O 2.075148 2.063029 0.000000 19 O 2.075149 2.063028 2.279345 0.000000 20 C 2.810392 3.137944 1.402958 2.293563 0.000000 21 H 3.322549 4.010548 2.097383 3.215929 1.084796 22 C 2.810375 3.137954 2.293571 1.402963 1.444341 23 H 3.322469 4.010530 3.215902 2.097387 2.223221 21 22 23 21 H 0.000000 22 C 2.223220 0.000000 23 H 2.607367 1.084797 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088901 -0.687325 -0.778301 2 6 0 2.088835 0.687699 -0.778087 3 6 0 1.120453 1.347999 0.038107 4 6 0 1.120603 -1.347974 0.037710 5 1 0 2.682031 -1.248785 -1.497038 6 1 0 2.681908 1.249439 -1.496653 7 1 0 1.046483 2.432620 -0.032002 8 1 0 1.046775 -2.432585 -0.032717 9 6 0 0.855615 -0.776752 1.420417 10 1 0 -0.096139 -1.166790 1.793737 11 1 0 1.633393 -1.150134 2.100453 12 6 0 0.855461 0.776334 1.420629 13 1 0 1.633097 1.149682 2.100846 14 1 0 -0.096406 1.166083 1.793967 15 6 0 -2.558701 -0.000055 0.186905 16 1 0 -3.402758 -0.000042 -0.525711 17 1 0 -2.923574 -0.000128 1.218420 18 8 0 -1.740973 1.139663 -0.029948 19 8 0 -1.740887 -1.139682 -0.030081 20 6 0 -0.710764 0.722247 -0.885941 21 1 0 -0.623965 1.303841 -1.797531 22 6 0 -0.710734 -0.722094 -0.886066 23 1 0 -0.623980 -1.303527 -1.797765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9599983 1.0237996 0.9524982 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.8979910413 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= 9.70D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000005 -0.002773 0.000001 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.496247807 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0097 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 0.000264264 0.000891187 0.000235433 2 6 0.000264686 -0.000890964 0.000234711 3 6 -0.023475673 -0.008077189 -0.012242431 4 6 -0.023476131 0.008080964 -0.012234652 5 1 -0.000013936 -0.000007570 -0.000070599 6 1 -0.000013800 0.000007596 -0.000070495 7 1 0.000460844 -0.000011653 0.000037391 8 1 0.000458530 0.000012191 0.000036805 9 6 0.000778455 -0.001152844 0.000555401 10 1 -0.000324390 -0.000457356 -0.000051509 11 1 -0.000215798 -0.000041708 -0.000120568 12 6 0.000777799 0.001152654 0.000556318 13 1 -0.000215828 0.000041754 -0.000120589 14 1 -0.000324250 0.000458004 -0.000051115 15 6 0.001542652 0.000000136 0.000894875 16 1 -0.000030107 -0.000000052 0.000501096 17 1 0.000523256 -0.000000140 -0.000611210 18 8 -0.001362095 -0.000636985 -0.001578087 19 8 -0.001361625 0.000636819 -0.001578303 20 6 0.023441896 0.008817651 0.013226679 21 1 -0.000571136 -0.000404588 -0.000384093 22 6 0.023443618 -0.008823043 0.013218749 23 1 -0.000571230 0.000405138 -0.000383807 ------------------------------------------------------------------- Cartesian Forces: Max 0.023476131 RMS 0.006766418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023849453 RMS 0.002663380 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00099 0.00176 0.00282 0.00631 0.01326 Eigenvalues --- 0.01358 0.01436 0.01450 0.01548 0.01831 Eigenvalues --- 0.02137 0.02197 0.02285 0.02331 0.02561 Eigenvalues --- 0.03100 0.03284 0.03582 0.03599 0.04244 Eigenvalues --- 0.04543 0.04638 0.05054 0.05180 0.05252 Eigenvalues --- 0.05389 0.06102 0.06151 0.07597 0.08372 Eigenvalues --- 0.08762 0.09407 0.10849 0.11771 0.11975 Eigenvalues --- 0.12514 0.15059 0.15941 0.16291 0.18372 Eigenvalues --- 0.22490 0.23737 0.25125 0.25909 0.27237 Eigenvalues --- 0.27409 0.29429 0.30373 0.30929 0.31487 Eigenvalues --- 0.32987 0.33802 0.35162 0.35174 0.36029 Eigenvalues --- 0.36122 0.38801 0.38922 0.40441 0.40635 Eigenvalues --- 0.427691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D78 D81 D79 1 0.54252 0.54248 0.18374 -0.18374 0.17853 D82 D83 D80 D71 D66 1 -0.17852 -0.17272 0.17272 0.13394 -0.13389 RFO step: Lambda0=1.329650698D-03 Lambda=-3.37924427D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.185 Iteration 1 RMS(Cart)= 0.02124188 RMS(Int)= 0.00072472 Iteration 2 RMS(Cart)= 0.00064043 RMS(Int)= 0.00019587 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00019587 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59842 -0.00246 0.00000 -0.00127 -0.00113 2.59729 R2 2.69903 -0.00065 0.00000 0.00165 0.00172 2.70074 R3 2.05592 0.00004 0.00000 0.00002 0.00002 2.05594 R4 2.69902 -0.00065 0.00000 0.00165 0.00172 2.70074 R5 2.05592 0.00004 0.00000 0.00002 0.00002 2.05594 R6 2.05866 -0.00005 0.00000 -0.00009 -0.00009 2.05857 R7 2.87113 -0.00013 0.00000 0.00034 0.00033 2.87146 R8 4.05248 -0.02385 0.00000 0.00000 0.00000 4.05248 R9 2.05867 -0.00005 0.00000 -0.00009 -0.00009 2.05857 R10 2.87113 -0.00013 0.00000 0.00034 0.00033 2.87146 R11 4.05252 -0.02385 0.00000 0.00000 0.00000 4.05252 R12 2.06779 -0.00112 0.00000 -0.00033 -0.00056 2.06723 R13 2.07595 -0.00021 0.00000 -0.00004 -0.00004 2.07591 R14 2.93491 0.00101 0.00000 0.00051 0.00004 2.93494 R15 5.88141 -0.00218 0.00000 0.20595 0.20604 6.08746 R16 2.07595 -0.00021 0.00000 -0.00004 -0.00004 2.07591 R17 2.06779 -0.00112 0.00000 -0.00033 -0.00056 2.06723 R18 5.88072 -0.00218 0.00000 0.20598 0.20607 6.08679 R19 2.08749 -0.00030 0.00000 0.00042 0.00042 2.08790 R20 2.06764 -0.00006 0.00000 -0.00111 -0.00105 2.06659 R21 2.68225 0.00028 0.00000 -0.00131 -0.00134 2.68091 R22 2.68225 0.00028 0.00000 -0.00131 -0.00134 2.68091 R23 2.65121 0.00080 0.00000 0.00233 0.00241 2.65362 R24 2.65122 0.00080 0.00000 0.00233 0.00241 2.65363 R25 2.04997 0.00006 0.00000 0.00063 0.00063 2.05059 R26 2.72941 0.00283 0.00000 0.00349 0.00347 2.73288 R27 2.04997 0.00006 0.00000 0.00063 0.00063 2.05059 A1 2.05153 -0.00011 0.00000 0.00017 0.00013 2.05167 A2 2.11321 -0.00003 0.00000 0.00011 0.00012 2.11333 A3 2.10405 0.00007 0.00000 -0.00013 -0.00011 2.10394 A4 2.05153 -0.00011 0.00000 0.00017 0.00013 2.05166 A5 2.11321 -0.00003 0.00000 0.00011 0.00012 2.11333 A6 2.10405 0.00007 0.00000 -0.00013 -0.00011 2.10394 A7 2.05957 -0.00040 0.00000 -0.00082 -0.00076 2.05881 A8 2.05365 0.00044 0.00000 -0.00234 -0.00246 2.05119 A9 1.76994 -0.00133 0.00000 -0.00203 -0.00201 1.76794 A10 2.00570 -0.00036 0.00000 0.00035 0.00038 2.00609 A11 1.77706 0.00071 0.00000 0.00134 0.00127 1.77833 A12 1.70456 0.00125 0.00000 0.00561 0.00566 1.71022 A13 2.05955 -0.00040 0.00000 -0.00082 -0.00076 2.05880 A14 2.05363 0.00044 0.00000 -0.00234 -0.00246 2.05117 A15 1.76996 -0.00133 0.00000 -0.00203 -0.00201 1.76795 A16 2.00571 -0.00036 0.00000 0.00035 0.00038 2.00609 A17 1.77711 0.00071 0.00000 0.00134 0.00127 1.77837 A18 1.70455 0.00125 0.00000 0.00562 0.00566 1.71022 A19 1.90517 -0.00070 0.00000 0.00306 0.00334 1.90851 A20 1.88819 0.00061 0.00000 -0.00194 -0.00200 1.88620 A21 1.95639 -0.00085 0.00000 0.00006 0.00015 1.95654 A22 1.85821 -0.00034 0.00000 -0.00062 -0.00048 1.85773 A23 1.93512 0.00082 0.00000 -0.00022 -0.00072 1.93440 A24 1.91758 0.00047 0.00000 -0.00041 -0.00035 1.91723 A25 2.20619 -0.00145 0.00000 -0.00841 -0.00913 2.19706 A26 1.95640 -0.00085 0.00000 0.00006 0.00015 1.95655 A27 1.88820 0.00061 0.00000 -0.00194 -0.00200 1.88620 A28 1.90516 -0.00070 0.00000 0.00306 0.00334 1.90850 A29 1.91758 0.00047 0.00000 -0.00041 -0.00035 1.91723 A30 1.93512 0.00082 0.00000 -0.00022 -0.00072 1.93440 A31 1.85820 -0.00034 0.00000 -0.00062 -0.00048 1.85773 A32 2.20646 -0.00146 0.00000 -0.00842 -0.00915 2.19731 A33 1.93197 -0.00081 0.00000 -0.00052 -0.00056 1.93141 A34 1.91945 0.00000 0.00000 -0.00083 -0.00073 1.91872 A35 1.91946 0.00000 0.00000 -0.00083 -0.00073 1.91873 A36 1.91368 0.00073 0.00000 0.00328 0.00344 1.91712 A37 1.91369 0.00073 0.00000 0.00329 0.00344 1.91713 A38 1.86440 -0.00064 0.00000 -0.00447 -0.00496 1.85944 A39 0.76837 0.00092 0.00000 -0.02842 -0.02785 0.74052 A40 1.44178 -0.00258 0.00000 -0.04032 -0.04058 1.40120 A41 1.44181 -0.00258 0.00000 -0.04032 -0.04058 1.40123 A42 1.85184 0.00120 0.00000 -0.00957 -0.01016 1.84168 A43 1.85184 0.00120 0.00000 -0.00957 -0.01016 1.84168 A44 1.85180 0.00208 0.00000 0.00512 0.00525 1.85705 A45 1.70856 -0.00107 0.00000 0.00240 0.00239 1.71096 A46 1.86692 0.00097 0.00000 -0.00031 -0.00031 1.86662 A47 1.99540 -0.00044 0.00000 0.00086 0.00087 1.99627 A48 1.87297 -0.00077 0.00000 -0.00279 -0.00296 1.87001 A49 2.13656 -0.00013 0.00000 -0.00321 -0.00317 2.13339 A50 1.85183 0.00208 0.00000 0.00512 0.00525 1.85708 A51 1.86694 0.00097 0.00000 -0.00031 -0.00031 1.86663 A52 1.70854 -0.00107 0.00000 0.00241 0.00240 1.71093 A53 1.87295 -0.00077 0.00000 -0.00279 -0.00296 1.86999 A54 1.99540 -0.00044 0.00000 0.00086 0.00087 1.99627 A55 2.13656 -0.00013 0.00000 -0.00321 -0.00317 2.13339 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 -2.96107 0.00044 0.00000 -0.00091 -0.00088 -2.96196 D3 2.96105 -0.00044 0.00000 0.00091 0.00088 2.96194 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.03604 -0.00039 0.00000 0.00166 0.00161 3.03765 D6 -0.71917 -0.00106 0.00000 -0.00292 -0.00296 -0.72212 D7 1.11404 -0.00023 0.00000 0.00169 0.00168 1.11572 D8 0.07397 0.00006 0.00000 0.00073 0.00070 0.07467 D9 2.60195 -0.00061 0.00000 -0.00385 -0.00386 2.59809 D10 -1.84803 0.00022 0.00000 0.00076 0.00077 -1.84726 D11 -3.03600 0.00039 0.00000 -0.00166 -0.00161 -3.03762 D12 0.71916 0.00106 0.00000 0.00292 0.00296 0.72212 D13 -1.11406 0.00023 0.00000 -0.00168 -0.00167 -1.11573 D14 -0.07396 -0.00006 0.00000 -0.00073 -0.00071 -0.07467 D15 -2.60198 0.00061 0.00000 0.00385 0.00386 -2.59812 D16 1.84798 -0.00022 0.00000 -0.00075 -0.00077 1.84721 D17 -0.68197 -0.00075 0.00000 -0.00266 -0.00274 -0.68471 D18 1.43502 -0.00028 0.00000 -0.00444 -0.00443 1.43059 D19 -2.83289 -0.00073 0.00000 -0.00460 -0.00430 -2.83719 D20 3.05467 -0.00007 0.00000 0.00215 0.00206 3.05673 D21 -1.11152 0.00039 0.00000 0.00037 0.00037 -1.11115 D22 0.90376 -0.00005 0.00000 0.00021 0.00049 0.90425 D23 1.18925 -0.00144 0.00000 -0.00243 -0.00250 1.18675 D24 -2.97694 -0.00097 0.00000 -0.00421 -0.00418 -2.98113 D25 -0.96166 -0.00141 0.00000 -0.00437 -0.00406 -0.96573 D26 2.97809 0.00089 0.00000 0.00002 -0.00008 2.97800 D27 -1.24172 0.00063 0.00000 0.00351 0.00350 -1.23823 D28 0.98275 0.00036 0.00000 0.00096 0.00099 0.98374 D29 -1.17380 0.00022 0.00000 -0.00114 -0.00119 -1.17499 D30 0.88958 -0.00004 0.00000 0.00236 0.00239 0.89197 D31 3.11405 -0.00031 0.00000 -0.00019 -0.00012 3.11393 D32 0.87780 0.00040 0.00000 0.00130 0.00130 0.87910 D33 2.94117 0.00014 0.00000 0.00479 0.00488 2.94605 D34 -1.11754 -0.00013 0.00000 0.00224 0.00237 -1.11517 D35 2.83301 0.00073 0.00000 0.00459 0.00430 2.83732 D36 -1.43489 0.00028 0.00000 0.00444 0.00442 -1.43046 D37 0.68210 0.00075 0.00000 0.00265 0.00273 0.68483 D38 -0.90368 0.00005 0.00000 -0.00021 -0.00048 -0.90417 D39 1.11160 -0.00039 0.00000 -0.00037 -0.00036 1.11124 D40 -3.05460 0.00008 0.00000 -0.00215 -0.00205 -3.05665 D41 0.96178 0.00141 0.00000 0.00437 0.00406 0.96585 D42 2.97707 0.00097 0.00000 0.00421 0.00418 2.98125 D43 -1.18913 0.00143 0.00000 0.00242 0.00249 -1.18664 D44 -2.97793 -0.00089 0.00000 -0.00003 0.00008 -2.97785 D45 -0.98259 -0.00036 0.00000 -0.00097 -0.00099 -0.98358 D46 1.24189 -0.00063 0.00000 -0.00352 -0.00350 1.23838 D47 1.17395 -0.00022 0.00000 0.00113 0.00118 1.17514 D48 -3.11389 0.00031 0.00000 0.00019 0.00011 -3.11378 D49 -0.88942 0.00004 0.00000 -0.00236 -0.00240 -0.89182 D50 -0.87766 -0.00040 0.00000 -0.00130 -0.00131 -0.87896 D51 1.11769 0.00013 0.00000 -0.00224 -0.00238 1.11531 D52 -2.94103 -0.00014 0.00000 -0.00480 -0.00489 -2.94591 D53 -1.48701 0.00095 0.00000 0.03915 0.03925 -1.44777 D54 2.76172 0.00077 0.00000 0.04021 0.04016 2.80188 D55 0.67650 -0.00005 0.00000 0.04120 0.04127 0.71777 D56 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D57 -2.10009 -0.00054 0.00000 0.00269 0.00266 -2.09743 D58 2.13386 -0.00091 0.00000 0.00384 0.00390 2.13776 D59 -2.13404 0.00091 0.00000 -0.00383 -0.00390 -2.13794 D60 2.04914 0.00037 0.00000 -0.00114 -0.00124 2.04791 D61 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D62 2.09990 0.00054 0.00000 -0.00268 -0.00266 2.09725 D63 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D64 -2.04934 -0.00037 0.00000 0.00115 0.00124 -2.04810 D65 -0.68281 0.00015 0.00000 -0.03713 -0.03721 -0.72002 D66 0.83556 -0.00098 0.00000 -0.05158 -0.05125 0.78431 D67 1.48693 -0.00095 0.00000 -0.03916 -0.03925 1.44768 D68 -0.67659 0.00005 0.00000 -0.04121 -0.04128 -0.71786 D69 -2.76180 -0.00077 0.00000 -0.04022 -0.04017 -2.80197 D70 0.68289 -0.00015 0.00000 0.03714 0.03721 0.72010 D71 -0.83540 0.00098 0.00000 0.05159 0.05126 -0.78414 D72 2.75394 -0.00060 0.00000 0.01222 0.01166 2.76561 D73 -2.75410 0.00060 0.00000 -0.01221 -0.01166 -2.76575 D74 -1.40853 -0.00064 0.00000 0.01301 0.01266 -1.39587 D75 -0.63338 0.00057 0.00000 -0.01142 -0.01066 -0.64404 D76 0.63321 -0.00057 0.00000 0.01142 0.01067 0.64388 D77 1.40836 0.00064 0.00000 -0.01301 -0.01266 1.39571 D78 -1.65143 -0.00001 0.00000 0.06016 0.06023 -1.59120 D79 2.50354 0.00051 0.00000 0.05921 0.05916 2.56270 D80 0.43108 -0.00038 0.00000 0.05608 0.05606 0.48713 D81 1.65139 0.00001 0.00000 -0.06016 -0.06023 1.59116 D82 -2.50357 -0.00051 0.00000 -0.05921 -0.05916 -2.56273 D83 -0.43111 0.00038 0.00000 -0.05608 -0.05606 -0.48717 D84 -2.25510 -0.00156 0.00000 -0.03431 -0.03415 -2.28924 D85 2.16582 -0.00126 0.00000 -0.04039 -0.04031 2.12551 D86 -0.26391 0.00017 0.00000 -0.03353 -0.03339 -0.29729 D87 2.25521 0.00156 0.00000 0.03431 0.03414 2.28936 D88 0.26400 -0.00017 0.00000 0.03353 0.03338 0.29738 D89 -2.16571 0.00126 0.00000 0.04038 0.04031 -2.12540 D90 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D91 1.98096 0.00248 0.00000 0.00442 0.00449 1.98545 D92 -1.94323 0.00070 0.00000 -0.00107 -0.00108 -1.94431 D93 -1.98110 -0.00248 0.00000 -0.00441 -0.00449 -1.98559 D94 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D95 2.35894 -0.00177 0.00000 -0.00548 -0.00557 2.35337 D96 1.94307 -0.00070 0.00000 0.00107 0.00109 1.94415 D97 -2.35907 0.00177 0.00000 0.00549 0.00557 -2.35350 D98 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.148355 0.001800 NO RMS Displacement 0.021688 0.001200 NO Predicted change in Energy= 2.554786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405897 0.093352 -0.021825 2 6 0 0.405764 1.467777 -0.021378 3 6 0 -0.560668 2.128478 0.798387 4 6 0 -0.560385 -0.568072 0.797533 5 1 0 0.997426 -0.468079 -0.741923 6 1 0 0.997181 2.029791 -0.741113 7 1 0 -0.633134 3.213209 0.729166 8 1 0 -0.632609 -1.652775 0.727622 9 6 0 -0.815824 0.003182 2.182212 10 1 0 -1.763463 -0.386123 2.565753 11 1 0 -0.031456 -0.369905 2.854768 12 6 0 -0.816053 1.556287 2.182690 13 1 0 -0.031860 1.929190 2.855551 14 1 0 -1.763842 1.945077 2.566383 15 6 0 -4.259838 0.779935 0.894758 16 1 0 -5.055728 0.780046 0.128404 17 1 0 -4.691618 0.779668 1.899500 18 8 0 -3.428009 1.917050 0.728387 19 8 0 -3.427810 -0.356953 0.727861 20 6 0 -2.392428 1.503422 -0.125054 21 1 0 -2.306846 2.082447 -1.038785 22 6 0 -2.392326 0.057245 -0.125428 23 1 0 -2.306729 -0.521296 -1.039466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374426 0.000000 3 C 2.397652 1.429171 0.000000 4 C 1.429171 2.397653 2.696550 0.000000 5 H 1.087957 2.148672 3.397399 2.192418 0.000000 6 H 2.148671 1.087958 2.192417 3.397401 2.497871 7 H 3.372993 2.165446 1.089350 3.782598 4.286573 8 H 2.165438 3.372990 3.782599 1.089350 2.494008 9 C 2.521609 2.914297 2.548914 1.519511 3.472827 10 H 3.410510 3.851719 3.300533 2.146416 4.309285 11 H 2.946298 3.440996 3.278824 2.133366 3.742248 12 C 2.914314 2.521623 1.519512 2.548906 3.992508 13 H 3.441109 2.946377 2.133372 3.278886 4.443889 14 H 3.851685 3.410500 2.146409 3.300462 4.938908 15 C 4.804228 4.804193 3.938492 3.938594 5.645803 16 H 5.506675 5.506660 4.740539 4.740597 6.241471 17 H 5.490645 5.490589 4.482911 4.483059 6.395249 18 O 4.311325 3.932150 2.875978 3.795244 5.237855 19 O 3.932190 4.311298 3.795108 2.876030 4.664260 20 C 3.135216 2.800339 2.144478 2.915241 3.969692 21 H 3.514212 2.961619 2.535046 3.667075 4.184677 22 C 2.800373 3.135241 2.915204 2.144501 3.485175 23 H 2.961710 3.514332 3.667115 2.535048 3.317951 6 7 8 9 10 6 H 0.000000 7 H 2.494017 0.000000 8 H 4.286571 4.865984 0.000000 9 C 3.992488 3.528313 2.211694 0.000000 10 H 4.938943 4.195937 2.502391 1.093929 0.000000 11 H 4.443759 4.209383 2.555757 1.098526 1.756030 12 C 3.472844 2.211692 3.528307 1.553105 2.194830 13 H 3.742331 2.555729 4.209448 2.185748 2.905703 14 H 4.309287 2.502404 4.195863 2.194831 2.331200 15 C 5.645747 4.370495 4.370675 3.757940 3.222391 16 H 6.241445 5.083358 5.083469 4.774770 4.259064 17 H 6.395161 4.874740 4.875000 3.962907 3.221343 18 O 4.664166 3.080804 4.534083 3.549649 3.383967 19 O 5.237841 4.533902 3.080958 3.011196 2.479667 20 C 3.485117 2.597725 3.712896 3.171731 3.347598 21 H 3.317827 2.684322 4.458154 4.113552 4.402476 22 C 3.969731 3.712842 2.597780 2.795261 2.799017 23 H 4.184839 4.458195 2.684310 3.588465 3.648426 11 12 13 14 15 11 H 0.000000 12 C 2.185749 0.000000 13 H 2.299095 1.098526 0.000000 14 H 2.905765 1.093930 1.756028 0.000000 15 C 4.800311 3.757811 4.800135 3.222092 0.000000 16 H 5.830846 4.774671 5.830705 4.258820 1.104871 17 H 4.893993 3.962744 4.893749 3.220991 1.093591 18 O 4.613917 3.011222 4.007344 2.479610 1.418679 19 O 4.007384 3.549407 4.613675 3.383533 1.418675 20 C 4.238264 2.795252 3.825907 2.798930 2.247369 21 H 5.133341 3.588483 4.512750 3.648419 3.041267 22 C 3.825929 3.171619 4.238185 3.347349 2.247368 23 H 4.512743 4.113484 5.133329 4.402257 3.041227 16 17 18 19 20 16 H 0.000000 17 H 1.808137 0.000000 18 O 2.074181 2.064425 0.000000 19 O 2.074183 2.064427 2.274003 0.000000 20 C 2.771404 3.147843 1.404235 2.293573 0.000000 21 H 3.258056 4.002236 2.099347 3.213763 1.085127 22 C 2.771386 3.147852 2.293581 1.404240 1.446177 23 H 3.257976 4.002215 3.213736 2.099352 2.223280 21 22 23 21 H 0.000000 22 C 2.223279 0.000000 23 H 2.603742 1.085128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080363 -0.687032 -0.797046 2 6 0 2.080301 0.687394 -0.796840 3 6 0 1.122543 1.348287 0.032889 4 6 0 1.122686 -1.348262 0.032508 5 1 0 2.664288 -1.248620 -1.523202 6 1 0 2.664172 1.249251 -1.522831 7 1 0 1.049408 2.433009 -0.035762 8 1 0 1.049681 -2.432974 -0.036452 9 6 0 0.881795 -0.776753 1.419686 10 1 0 -0.061792 -1.165942 1.813202 11 1 0 1.673149 -1.149761 2.084053 12 6 0 0.881647 0.776353 1.419891 13 1 0 1.672864 1.149335 2.084435 14 1 0 -0.062052 1.165258 1.813425 15 6 0 -2.575480 -0.000053 0.168247 16 1 0 -3.379355 -0.000037 -0.589727 17 1 0 -2.996710 -0.000121 1.177458 18 8 0 -1.745384 1.136991 -0.007031 19 8 0 -1.745301 -1.137012 -0.007157 20 6 0 -0.718822 0.723161 -0.871201 21 1 0 -0.642789 1.302021 -1.785881 22 6 0 -0.718794 -0.723016 -0.871320 23 1 0 -0.642805 -1.301722 -1.786103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9614195 1.0185854 0.9482406 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3273696541 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= 9.77D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000003 -0.003207 0.000000 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495973608 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0097 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 0.000161042 0.000724159 0.000210959 2 6 0.000161329 -0.000723893 0.000210354 3 6 -0.024093796 -0.008257950 -0.012276946 4 6 -0.024094710 0.008261501 -0.012269482 5 1 -0.000012010 -0.000003148 -0.000057739 6 1 -0.000011898 0.000003162 -0.000057647 7 1 0.000392283 -0.000014252 0.000026255 8 1 0.000390357 0.000014685 0.000025832 9 6 0.000806244 -0.001083072 0.000508308 10 1 -0.000597500 -0.000531515 -0.000302009 11 1 -0.000201006 -0.000028974 -0.000059039 12 6 0.000805444 0.001082864 0.000509137 13 1 -0.000201051 0.000028969 -0.000059057 14 1 -0.000597303 0.000532344 -0.000301746 15 6 0.001399884 -0.000000054 0.001113562 16 1 -0.000118222 -0.000000094 0.000509213 17 1 0.001038469 -0.000000324 -0.000212632 18 8 -0.001338845 -0.000268925 -0.001771363 19 8 -0.001338539 0.000269204 -0.001771739 20 6 0.024155768 0.008802387 0.013309242 21 1 -0.000431647 -0.000314670 -0.000292645 22 6 0.024157433 -0.008807498 0.013301606 23 1 -0.000431725 0.000315094 -0.000292426 ------------------------------------------------------------------- Cartesian Forces: Max 0.024157433 RMS 0.006913066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024554611 RMS 0.002742243 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00175 0.00282 0.00628 0.01326 Eigenvalues --- 0.01358 0.01436 0.01445 0.01544 0.01828 Eigenvalues --- 0.02135 0.02194 0.02281 0.02328 0.02557 Eigenvalues --- 0.03084 0.03280 0.03575 0.03588 0.04232 Eigenvalues --- 0.04540 0.04619 0.05035 0.05163 0.05249 Eigenvalues --- 0.05378 0.06095 0.06146 0.07573 0.08361 Eigenvalues --- 0.08749 0.09401 0.10826 0.11771 0.11961 Eigenvalues --- 0.12506 0.14963 0.15880 0.16205 0.18284 Eigenvalues --- 0.22406 0.23693 0.25011 0.25867 0.27020 Eigenvalues --- 0.27399 0.29345 0.30370 0.30912 0.31361 Eigenvalues --- 0.32959 0.33779 0.35162 0.35172 0.36029 Eigenvalues --- 0.36122 0.38800 0.38921 0.40418 0.40629 Eigenvalues --- 0.427591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D78 D81 D79 1 0.55895 0.55890 0.16425 -0.16425 0.16121 D82 D80 D83 D71 D66 1 -0.16120 0.15110 -0.15110 0.13764 -0.13763 RFO step: Lambda0=1.937904114D-03 Lambda=-2.98207835D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.197 Iteration 1 RMS(Cart)= 0.02102831 RMS(Int)= 0.00073773 Iteration 2 RMS(Cart)= 0.00064799 RMS(Int)= 0.00017663 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00017663 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59729 -0.00239 0.00000 -0.00135 -0.00124 2.59605 R2 2.70074 -0.00076 0.00000 0.00176 0.00181 2.70255 R3 2.05594 0.00003 0.00000 0.00002 0.00002 2.05597 R4 2.70074 -0.00076 0.00000 0.00176 0.00181 2.70255 R5 2.05594 0.00003 0.00000 0.00002 0.00002 2.05597 R6 2.05857 -0.00004 0.00000 -0.00012 -0.00012 2.05845 R7 2.87146 -0.00018 0.00000 0.00059 0.00062 2.87208 R8 4.05248 -0.02455 0.00000 0.00000 0.00000 4.05247 R9 2.05857 -0.00004 0.00000 -0.00012 -0.00012 2.05845 R10 2.87146 -0.00018 0.00000 0.00059 0.00062 2.87208 R11 4.05252 -0.02455 0.00000 0.00000 0.00000 4.05252 R12 2.06723 -0.00112 0.00000 0.00009 -0.00005 2.06718 R13 2.07591 -0.00017 0.00000 0.00002 0.00002 2.07593 R14 2.93494 0.00108 0.00000 0.00118 0.00078 2.93573 R15 6.08746 -0.00251 0.00000 0.20657 0.20670 6.29416 R16 2.07591 -0.00017 0.00000 0.00002 0.00002 2.07593 R17 2.06723 -0.00112 0.00000 0.00009 -0.00005 2.06718 R18 6.08679 -0.00251 0.00000 0.20659 0.20672 6.29351 R19 2.08790 -0.00027 0.00000 0.00019 0.00019 2.08810 R20 2.06659 0.00030 0.00000 -0.00119 -0.00124 2.06534 R21 2.68091 0.00057 0.00000 -0.00106 -0.00114 2.67978 R22 2.68091 0.00057 0.00000 -0.00107 -0.00114 2.67977 R23 2.65362 0.00093 0.00000 0.00183 0.00184 2.65546 R24 2.65363 0.00093 0.00000 0.00183 0.00184 2.65547 R25 2.05059 0.00004 0.00000 0.00059 0.00059 2.05118 R26 2.73288 0.00295 0.00000 0.00379 0.00376 2.73664 R27 2.05059 0.00004 0.00000 0.00059 0.00059 2.05118 A1 2.05167 -0.00012 0.00000 0.00022 0.00018 2.05185 A2 2.11333 -0.00003 0.00000 0.00002 0.00003 2.11336 A3 2.10394 0.00008 0.00000 -0.00010 -0.00009 2.10386 A4 2.05166 -0.00012 0.00000 0.00022 0.00019 2.05185 A5 2.11333 -0.00003 0.00000 0.00002 0.00003 2.11336 A6 2.10394 0.00008 0.00000 -0.00010 -0.00009 2.10385 A7 2.05881 -0.00040 0.00000 -0.00067 -0.00061 2.05820 A8 2.05119 0.00046 0.00000 -0.00310 -0.00323 2.04796 A9 1.76794 -0.00142 0.00000 -0.00301 -0.00301 1.76492 A10 2.00609 -0.00037 0.00000 0.00034 0.00037 2.00646 A11 1.77833 0.00071 0.00000 0.00109 0.00100 1.77934 A12 1.71022 0.00132 0.00000 0.00786 0.00797 1.71820 A13 2.05880 -0.00040 0.00000 -0.00067 -0.00060 2.05819 A14 2.05117 0.00045 0.00000 -0.00310 -0.00323 2.04794 A15 1.76795 -0.00142 0.00000 -0.00301 -0.00301 1.76494 A16 2.00609 -0.00037 0.00000 0.00034 0.00037 2.00647 A17 1.77837 0.00071 0.00000 0.00108 0.00099 1.77937 A18 1.71022 0.00132 0.00000 0.00787 0.00798 1.71819 A19 1.90851 -0.00072 0.00000 0.00447 0.00489 1.91340 A20 1.88620 0.00063 0.00000 -0.00245 -0.00258 1.88362 A21 1.95654 -0.00086 0.00000 -0.00006 0.00001 1.95656 A22 1.85773 -0.00037 0.00000 -0.00142 -0.00130 1.85644 A23 1.93440 0.00086 0.00000 0.00003 -0.00057 1.93382 A24 1.91723 0.00048 0.00000 -0.00069 -0.00057 1.91665 A25 2.19706 -0.00150 0.00000 -0.01389 -0.01462 2.18244 A26 1.95655 -0.00086 0.00000 -0.00006 0.00001 1.95656 A27 1.88620 0.00063 0.00000 -0.00245 -0.00258 1.88363 A28 1.90850 -0.00072 0.00000 0.00447 0.00489 1.91339 A29 1.91723 0.00048 0.00000 -0.00069 -0.00057 1.91665 A30 1.93440 0.00086 0.00000 0.00003 -0.00057 1.93382 A31 1.85773 -0.00037 0.00000 -0.00142 -0.00129 1.85643 A32 2.19731 -0.00150 0.00000 -0.01390 -0.01462 2.18269 A33 1.93141 -0.00084 0.00000 -0.00137 -0.00137 1.93005 A34 1.91872 -0.00001 0.00000 -0.00147 -0.00140 1.91732 A35 1.91873 -0.00001 0.00000 -0.00147 -0.00140 1.91732 A36 1.91712 0.00079 0.00000 0.00409 0.00415 1.92128 A37 1.91713 0.00079 0.00000 0.00409 0.00415 1.92128 A38 1.85944 -0.00070 0.00000 -0.00389 -0.00421 1.85523 A39 0.74052 0.00095 0.00000 -0.02610 -0.02568 0.71483 A40 1.40120 -0.00258 0.00000 -0.03551 -0.03572 1.36548 A41 1.40123 -0.00258 0.00000 -0.03552 -0.03573 1.36550 A42 1.84168 0.00123 0.00000 -0.00913 -0.00955 1.83214 A43 1.84168 0.00123 0.00000 -0.00913 -0.00955 1.83213 A44 1.85705 0.00206 0.00000 0.00785 0.00792 1.86497 A45 1.71096 -0.00116 0.00000 0.00160 0.00160 1.71256 A46 1.86662 0.00100 0.00000 -0.00032 -0.00031 1.86630 A47 1.99627 -0.00048 0.00000 -0.00024 -0.00025 1.99602 A48 1.87001 -0.00073 0.00000 -0.00253 -0.00265 1.86736 A49 2.13339 -0.00007 0.00000 -0.00373 -0.00370 2.12969 A50 1.85708 0.00206 0.00000 0.00785 0.00792 1.86500 A51 1.86663 0.00100 0.00000 -0.00032 -0.00032 1.86632 A52 1.71093 -0.00116 0.00000 0.00161 0.00161 1.71254 A53 1.86999 -0.00073 0.00000 -0.00253 -0.00264 1.86735 A54 1.99627 -0.00048 0.00000 -0.00024 -0.00026 1.99601 A55 2.13339 -0.00007 0.00000 -0.00373 -0.00370 2.12969 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 -2.96196 0.00044 0.00000 -0.00082 -0.00078 -2.96274 D3 2.96194 -0.00044 0.00000 0.00082 0.00078 2.96272 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.03765 -0.00042 0.00000 0.00144 0.00137 3.03902 D6 -0.72212 -0.00107 0.00000 -0.00408 -0.00416 -0.72628 D7 1.11572 -0.00020 0.00000 0.00233 0.00234 1.11806 D8 0.07467 0.00003 0.00000 0.00061 0.00058 0.07525 D9 2.59809 -0.00062 0.00000 -0.00491 -0.00495 2.59314 D10 -1.84726 0.00025 0.00000 0.00151 0.00155 -1.84571 D11 -3.03762 0.00042 0.00000 -0.00144 -0.00138 -3.03899 D12 0.72212 0.00107 0.00000 0.00408 0.00416 0.72627 D13 -1.11573 0.00020 0.00000 -0.00233 -0.00234 -1.11807 D14 -0.07467 -0.00003 0.00000 -0.00062 -0.00058 -0.07525 D15 -2.59812 0.00062 0.00000 0.00491 0.00495 -2.59317 D16 1.84721 -0.00024 0.00000 -0.00150 -0.00154 1.84567 D17 -0.68471 -0.00075 0.00000 -0.00367 -0.00378 -0.68849 D18 1.43059 -0.00027 0.00000 -0.00622 -0.00621 1.42439 D19 -2.83719 -0.00074 0.00000 -0.00688 -0.00657 -2.84376 D20 3.05673 -0.00010 0.00000 0.00200 0.00189 3.05861 D21 -1.11115 0.00039 0.00000 -0.00055 -0.00055 -1.11170 D22 0.90425 -0.00009 0.00000 -0.00121 -0.00090 0.90334 D23 1.18675 -0.00150 0.00000 -0.00351 -0.00361 1.18314 D24 -2.98113 -0.00101 0.00000 -0.00606 -0.00604 -2.98717 D25 -0.96573 -0.00149 0.00000 -0.00671 -0.00640 -0.97213 D26 2.97800 0.00098 0.00000 0.00202 0.00196 2.97996 D27 -1.23823 0.00064 0.00000 0.00493 0.00491 -1.23331 D28 0.98374 0.00040 0.00000 0.00139 0.00142 0.98516 D29 -1.17499 0.00028 0.00000 0.00057 0.00055 -1.17444 D30 0.89197 -0.00007 0.00000 0.00348 0.00350 0.89547 D31 3.11393 -0.00031 0.00000 -0.00006 0.00001 3.11394 D32 0.87910 0.00048 0.00000 0.00367 0.00372 0.88282 D33 2.94605 0.00014 0.00000 0.00658 0.00668 2.95273 D34 -1.11517 -0.00010 0.00000 0.00304 0.00319 -1.11198 D35 2.83732 0.00074 0.00000 0.00688 0.00658 2.84389 D36 -1.43046 0.00027 0.00000 0.00622 0.00622 -1.42425 D37 0.68483 0.00075 0.00000 0.00368 0.00378 0.68861 D38 -0.90417 0.00009 0.00000 0.00122 0.00092 -0.90325 D39 1.11124 -0.00038 0.00000 0.00056 0.00056 1.11180 D40 -3.05665 0.00010 0.00000 -0.00198 -0.00188 -3.05853 D41 0.96585 0.00149 0.00000 0.00672 0.00641 0.97226 D42 2.98125 0.00101 0.00000 0.00606 0.00605 2.98730 D43 -1.18664 0.00150 0.00000 0.00351 0.00362 -1.18302 D44 -2.97785 -0.00098 0.00000 -0.00203 -0.00197 -2.97982 D45 -0.98358 -0.00040 0.00000 -0.00140 -0.00143 -0.98501 D46 1.23838 -0.00064 0.00000 -0.00494 -0.00492 1.23346 D47 1.17514 -0.00028 0.00000 -0.00058 -0.00056 1.17458 D48 -3.11378 0.00031 0.00000 0.00005 -0.00002 -3.11379 D49 -0.89182 0.00007 0.00000 -0.00348 -0.00351 -0.89532 D50 -0.87896 -0.00049 0.00000 -0.00368 -0.00374 -0.88270 D51 1.11531 0.00010 0.00000 -0.00305 -0.00320 1.11211 D52 -2.94591 -0.00014 0.00000 -0.00659 -0.00669 -2.95260 D53 -1.44777 0.00092 0.00000 0.04087 0.04085 -1.40692 D54 2.80188 0.00074 0.00000 0.04227 0.04211 2.84399 D55 0.71777 -0.00009 0.00000 0.04394 0.04389 0.76167 D56 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00009 D57 -2.09743 -0.00056 0.00000 0.00360 0.00363 -2.09380 D58 2.13776 -0.00092 0.00000 0.00575 0.00591 2.14367 D59 -2.13794 0.00092 0.00000 -0.00576 -0.00592 -2.14386 D60 2.04791 0.00036 0.00000 -0.00215 -0.00229 2.04561 D61 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D62 2.09725 0.00056 0.00000 -0.00361 -0.00363 2.09361 D63 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D64 -2.04810 -0.00036 0.00000 0.00214 0.00228 -2.04582 D65 -0.72002 0.00022 0.00000 -0.03968 -0.03964 -0.75966 D66 0.78431 -0.00091 0.00000 -0.05133 -0.05099 0.73332 D67 1.44768 -0.00092 0.00000 -0.04087 -0.04085 1.40683 D68 -0.71786 0.00009 0.00000 -0.04393 -0.04389 -0.76175 D69 -2.80197 -0.00074 0.00000 -0.04226 -0.04211 -2.84407 D70 0.72010 -0.00022 0.00000 0.03968 0.03964 0.75974 D71 -0.78414 0.00091 0.00000 0.05131 0.05097 -0.73318 D72 2.76561 -0.00066 0.00000 0.01088 0.01048 2.77608 D73 -2.76575 0.00066 0.00000 -0.01086 -0.01047 -2.77622 D74 -1.39587 -0.00070 0.00000 0.01084 0.01059 -1.38528 D75 -0.64404 0.00062 0.00000 -0.01090 -0.01036 -0.65440 D76 0.64388 -0.00062 0.00000 0.01091 0.01037 0.65425 D77 1.39571 0.00070 0.00000 -0.01083 -0.01057 1.38513 D78 -1.59120 -0.00006 0.00000 0.05077 0.05081 -1.54039 D79 2.56270 0.00048 0.00000 0.05078 0.05072 2.61341 D80 0.48713 -0.00048 0.00000 0.04596 0.04596 0.53310 D81 1.59116 0.00006 0.00000 -0.05077 -0.05081 1.54035 D82 -2.56273 -0.00048 0.00000 -0.05078 -0.05072 -2.61344 D83 -0.48717 0.00048 0.00000 -0.04595 -0.04596 -0.53313 D84 -2.28924 -0.00157 0.00000 -0.02930 -0.02917 -2.31842 D85 2.12551 -0.00114 0.00000 -0.03553 -0.03545 2.09005 D86 -0.29729 0.00020 0.00000 -0.02715 -0.02704 -0.32433 D87 2.28936 0.00157 0.00000 0.02930 0.02917 2.31852 D88 0.29738 -0.00020 0.00000 0.02714 0.02703 0.32441 D89 -2.12540 0.00114 0.00000 0.03552 0.03545 -2.08996 D90 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D91 1.98545 0.00248 0.00000 0.00767 0.00769 1.99314 D92 -1.94431 0.00077 0.00000 0.00029 0.00027 -1.94405 D93 -1.98559 -0.00248 0.00000 -0.00766 -0.00768 -1.99327 D94 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D95 2.35337 -0.00171 0.00000 -0.00737 -0.00742 2.34595 D96 1.94415 -0.00077 0.00000 -0.00029 -0.00026 1.94390 D97 -2.35350 0.00171 0.00000 0.00738 0.00743 -2.34607 D98 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.137793 0.001800 NO RMS Displacement 0.021530 0.001200 NO Predicted change in Energy= 4.170298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398004 0.093678 -0.026596 2 6 0 0.397874 1.467448 -0.026149 3 6 0 -0.561066 2.128826 0.803481 4 6 0 -0.560789 -0.568423 0.802627 5 1 0 0.983045 -0.467786 -0.751968 6 1 0 0.982807 2.029493 -0.751158 7 1 0 -0.632660 3.213619 0.735340 8 1 0 -0.632153 -1.653187 0.733794 9 6 0 -0.795485 0.002976 2.191274 10 1 0 -1.735076 -0.385738 2.594628 11 1 0 0.001448 -0.369516 2.849245 12 6 0 -0.795714 1.556495 2.191751 13 1 0 0.001041 1.928816 2.850033 14 1 0 -1.735459 1.944684 2.595252 15 6 0 -4.278129 0.779937 0.868950 16 1 0 -5.031580 0.780066 0.060696 17 1 0 -4.764535 0.779666 1.847678 18 8 0 -3.437082 1.914773 0.743537 19 8 0 -3.436886 -0.354690 0.743002 20 6 0 -2.398383 1.504415 -0.109295 21 1 0 -2.317709 2.080210 -1.025879 22 6 0 -2.398281 0.056246 -0.109674 23 1 0 -2.317591 -0.519058 -1.026566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373769 0.000000 3 C 2.398055 1.430130 0.000000 4 C 1.430130 2.398056 2.697249 0.000000 5 H 1.087971 2.148108 3.397954 2.193244 0.000000 6 H 2.148107 1.087971 2.193242 3.397956 2.497279 7 H 3.372958 2.165867 1.089286 3.783323 4.286645 8 H 2.165861 3.372955 3.783323 1.089286 2.494300 9 C 2.520236 2.913030 2.549541 1.519841 3.470945 10 H 3.413310 3.853861 3.302960 2.150253 4.312148 11 H 2.939773 3.435037 3.277695 2.131740 3.733889 12 C 2.913049 2.520250 1.519841 2.549535 3.990887 13 H 3.435157 2.939857 2.131746 3.277762 4.436490 14 H 3.853826 3.413299 2.150245 3.302886 4.941069 15 C 4.810319 4.810288 3.954788 3.954882 5.644833 16 H 5.473494 5.473482 4.728254 4.728304 6.196231 17 H 5.534916 5.534866 4.536490 4.536624 6.430317 18 O 4.314785 3.936928 2.884594 3.800370 5.239336 19 O 3.936965 4.314761 3.800244 2.884644 4.667282 20 C 3.133176 2.797736 2.144477 2.916335 3.966945 21 H 3.509982 2.957926 2.536674 3.666805 4.178790 22 C 2.797769 3.133201 2.916299 2.144501 3.481454 23 H 2.958013 3.510098 3.666844 2.536679 3.312436 6 7 8 9 10 6 H 0.000000 7 H 2.494306 0.000000 8 H 4.286644 4.866806 0.000000 9 C 3.990865 3.529091 2.212193 0.000000 10 H 4.941105 4.198529 2.507103 1.093903 0.000000 11 H 4.436351 4.208271 2.554289 1.098534 1.755166 12 C 3.470962 2.212189 3.529086 1.553519 2.194762 13 H 3.733976 2.554256 4.208342 2.185699 2.904565 14 H 4.312148 2.507117 4.198451 2.194762 2.330423 15 C 5.644784 4.385214 4.385373 3.805393 3.286926 16 H 6.196211 5.072260 5.072351 4.804970 4.318200 17 H 6.430238 4.922785 4.923017 4.058899 3.330724 18 O 4.667193 3.090606 4.538509 3.567764 3.408183 19 O 5.239325 4.538344 3.090746 3.033548 2.515083 20 C 3.481399 2.598569 3.714945 3.180600 3.365093 21 H 3.312318 2.688103 4.458229 4.120939 4.419099 22 C 3.966984 3.714898 2.598617 2.804666 2.819298 23 H 4.178946 4.458271 2.688088 3.597751 3.670169 11 12 13 14 15 11 H 0.000000 12 C 2.185699 0.000000 13 H 2.298332 1.098534 0.000000 14 H 2.904631 1.093904 1.755163 0.000000 15 C 4.853616 3.805267 4.853443 3.286628 0.000000 16 H 5.867616 4.804873 5.867479 4.317954 1.104972 17 H 5.003833 4.058742 5.003597 3.330381 1.092932 18 O 4.634163 3.033564 4.032147 2.515007 1.418077 19 O 4.032198 3.567533 4.633931 3.407756 1.418072 20 C 4.245440 2.804652 3.833402 2.819198 2.239482 21 H 5.137726 3.597762 4.519094 3.670146 3.020651 22 C 3.833428 3.180491 4.245366 3.364841 2.239478 23 H 4.519094 4.120873 5.137719 4.418876 3.020609 16 17 18 19 20 16 H 0.000000 17 H 1.806826 0.000000 18 O 2.072742 2.066332 0.000000 19 O 2.072742 2.066331 2.269463 0.000000 20 C 2.736295 3.154946 1.405209 2.293724 0.000000 21 H 3.199393 3.991955 2.100285 3.210955 1.085437 22 C 2.736276 3.154952 2.293730 1.405213 1.448169 23 H 3.199312 3.991929 3.210928 2.100288 2.223141 21 22 23 21 H 0.000000 22 C 2.223140 0.000000 23 H 2.599268 1.085438 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.069439 -0.686714 -0.818225 2 6 0 2.069382 0.687055 -0.818032 3 6 0 1.124261 1.348636 0.027148 4 6 0 1.124394 -1.348612 0.026791 5 1 0 2.642433 -1.248342 -1.553025 6 1 0 2.642329 1.248937 -1.552675 7 1 0 1.051607 2.433420 -0.040007 8 1 0 1.051854 -2.433386 -0.040656 9 6 0 0.912615 -0.776945 1.419007 10 1 0 -0.020228 -1.165536 1.837845 11 1 0 1.720253 -1.149356 2.063839 12 6 0 0.912469 0.776574 1.419199 13 1 0 1.719970 1.148976 2.064207 14 1 0 -0.020488 1.164886 1.838042 15 6 0 -2.591286 -0.000050 0.154045 16 1 0 -3.357940 -0.000032 -0.641698 17 1 0 -3.061516 -0.000115 1.140647 18 8 0 -1.752362 1.134720 0.014594 19 8 0 -1.752285 -1.134743 0.014477 20 6 0 -0.727862 0.724150 -0.855144 21 1 0 -0.662260 1.299772 -1.773039 22 6 0 -0.727837 -0.724018 -0.855256 23 1 0 -0.662278 -1.299497 -1.773244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9613025 1.0125959 0.9435103 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 651.6109010847 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= 9.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000004 -0.003885 0.000000 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495543697 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0098 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 0.000120050 0.000556515 0.000153614 2 6 0.000120343 -0.000556272 0.000153215 3 6 -0.024846703 -0.008460220 -0.012261678 4 6 -0.024848120 0.008463796 -0.012254170 5 1 -0.000007990 -0.000002451 -0.000044799 6 1 -0.000007900 0.000002466 -0.000044730 7 1 0.000338881 -0.000012452 0.000020257 8 1 0.000337402 0.000012787 0.000020075 9 6 0.000734699 -0.000924732 0.000487699 10 1 -0.000808888 -0.000573074 -0.000731373 11 1 -0.000187909 0.000016183 0.000009251 12 6 0.000734265 0.000924308 0.000488486 13 1 -0.000187874 -0.000016239 0.000009199 14 1 -0.000809023 0.000574111 -0.000730861 15 6 0.001149969 0.000000239 0.001125455 16 1 -0.000270235 -0.000000074 0.000517783 17 1 0.001529252 -0.000000215 0.000415591 18 8 -0.001248657 0.000044765 -0.001852586 19 8 -0.001248064 -0.000044741 -0.001853027 20 6 0.024971028 0.008812911 0.013412072 21 1 -0.000268979 -0.000229577 -0.000221949 22 6 0.024973322 -0.008817993 0.013404300 23 1 -0.000268872 0.000229960 -0.000221824 ------------------------------------------------------------------- Cartesian Forces: Max 0.024973322 RMS 0.007085188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025360154 RMS 0.002832258 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.00175 0.00282 0.00624 0.01326 Eigenvalues --- 0.01358 0.01436 0.01439 0.01541 0.01826 Eigenvalues --- 0.02135 0.02191 0.02276 0.02324 0.02553 Eigenvalues --- 0.03066 0.03276 0.03567 0.03576 0.04219 Eigenvalues --- 0.04537 0.04599 0.05018 0.05146 0.05246 Eigenvalues --- 0.05368 0.06088 0.06140 0.07548 0.08349 Eigenvalues --- 0.08736 0.09395 0.10802 0.11770 0.11947 Eigenvalues --- 0.12498 0.14868 0.15824 0.16124 0.18197 Eigenvalues --- 0.22324 0.23646 0.24883 0.25828 0.26833 Eigenvalues --- 0.27387 0.29251 0.30367 0.30890 0.31240 Eigenvalues --- 0.32938 0.33757 0.35161 0.35171 0.36029 Eigenvalues --- 0.36121 0.38800 0.38920 0.40396 0.40624 Eigenvalues --- 0.427491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D79 D82 D81 1 0.57455 0.57409 0.15323 -0.15323 -0.15247 D78 D83 D80 D71 D66 1 0.15245 -0.13704 0.13702 0.13208 -0.13193 RFO step: Lambda0=2.577768413D-03 Lambda=-2.32282465D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.214 Iteration 1 RMS(Cart)= 0.02048916 RMS(Int)= 0.00071287 Iteration 2 RMS(Cart)= 0.00063283 RMS(Int)= 0.00015760 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00015760 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59605 -0.00231 0.00000 -0.00117 -0.00109 2.59496 R2 2.70255 -0.00080 0.00000 0.00177 0.00181 2.70437 R3 2.05597 0.00003 0.00000 0.00002 0.00002 2.05599 R4 2.70255 -0.00080 0.00000 0.00177 0.00181 2.70437 R5 2.05597 0.00003 0.00000 0.00002 0.00002 2.05599 R6 2.05845 -0.00004 0.00000 -0.00011 -0.00011 2.05834 R7 2.87208 -0.00030 0.00000 0.00001 0.00005 2.87213 R8 4.05247 -0.02536 0.00000 0.00000 0.00000 4.05247 R9 2.05845 -0.00004 0.00000 -0.00011 -0.00011 2.05834 R10 2.87208 -0.00030 0.00000 0.00001 0.00004 2.87213 R11 4.05252 -0.02536 0.00000 0.00000 0.00000 4.05252 R12 2.06718 -0.00124 0.00000 -0.00052 -0.00065 2.06653 R13 2.07593 -0.00014 0.00000 0.00003 0.00003 2.07596 R14 2.93573 0.00102 0.00000 0.00081 0.00046 2.93618 R15 6.29416 -0.00288 0.00000 0.20666 0.20677 6.50093 R16 2.07593 -0.00014 0.00000 0.00003 0.00003 2.07596 R17 2.06718 -0.00124 0.00000 -0.00051 -0.00064 2.06654 R18 6.29351 -0.00288 0.00000 0.20647 0.20657 6.50008 R19 2.08810 -0.00019 0.00000 0.00019 0.00019 2.08828 R20 2.06534 0.00077 0.00000 0.00022 0.00016 2.06551 R21 2.67978 0.00087 0.00000 -0.00023 -0.00029 2.67948 R22 2.67977 0.00088 0.00000 -0.00023 -0.00029 2.67948 R23 2.65546 0.00114 0.00000 0.00203 0.00204 2.65750 R24 2.65547 0.00114 0.00000 0.00204 0.00205 2.65751 R25 2.05118 0.00005 0.00000 0.00052 0.00052 2.05170 R26 2.73664 0.00305 0.00000 0.00369 0.00367 2.74032 R27 2.05118 0.00005 0.00000 0.00052 0.00052 2.05170 A1 2.05185 -0.00015 0.00000 0.00013 0.00011 2.05196 A2 2.11336 -0.00001 0.00000 0.00006 0.00006 2.11342 A3 2.10386 0.00009 0.00000 -0.00003 -0.00001 2.10384 A4 2.05185 -0.00015 0.00000 0.00014 0.00011 2.05196 A5 2.11336 -0.00001 0.00000 0.00006 0.00006 2.11342 A6 2.10385 0.00009 0.00000 -0.00003 -0.00002 2.10384 A7 2.05820 -0.00041 0.00000 -0.00075 -0.00069 2.05751 A8 2.04796 0.00047 0.00000 -0.00290 -0.00302 2.04494 A9 1.76492 -0.00149 0.00000 -0.00325 -0.00327 1.76166 A10 2.00646 -0.00037 0.00000 0.00039 0.00042 2.00688 A11 1.77934 0.00072 0.00000 0.00108 0.00100 1.78033 A12 1.71820 0.00136 0.00000 0.00778 0.00789 1.72609 A13 2.05819 -0.00041 0.00000 -0.00075 -0.00069 2.05750 A14 2.04794 0.00047 0.00000 -0.00290 -0.00302 2.04492 A15 1.76494 -0.00149 0.00000 -0.00325 -0.00326 1.76167 A16 2.00647 -0.00037 0.00000 0.00039 0.00042 2.00689 A17 1.77937 0.00072 0.00000 0.00107 0.00099 1.78036 A18 1.71819 0.00136 0.00000 0.00778 0.00790 1.72609 A19 1.91340 -0.00072 0.00000 0.00368 0.00408 1.91748 A20 1.88362 0.00064 0.00000 -0.00200 -0.00212 1.88150 A21 1.95656 -0.00086 0.00000 0.00005 0.00011 1.95667 A22 1.85644 -0.00039 0.00000 -0.00131 -0.00120 1.85524 A23 1.93382 0.00087 0.00000 0.00037 -0.00018 1.93364 A24 1.91665 0.00048 0.00000 -0.00094 -0.00083 1.91583 A25 2.18244 -0.00147 0.00000 -0.01506 -0.01570 2.16675 A26 1.95656 -0.00086 0.00000 0.00006 0.00012 1.95668 A27 1.88363 0.00064 0.00000 -0.00199 -0.00211 1.88151 A28 1.91339 -0.00072 0.00000 0.00368 0.00407 1.91746 A29 1.91665 0.00048 0.00000 -0.00095 -0.00083 1.91582 A30 1.93382 0.00087 0.00000 0.00037 -0.00018 1.93364 A31 1.85643 -0.00039 0.00000 -0.00130 -0.00119 1.85524 A32 2.18269 -0.00147 0.00000 -0.01499 -0.01563 2.16706 A33 1.93005 -0.00090 0.00000 -0.00339 -0.00339 1.92666 A34 1.91732 0.00003 0.00000 -0.00181 -0.00175 1.91556 A35 1.91732 0.00003 0.00000 -0.00181 -0.00176 1.91557 A36 1.92128 0.00085 0.00000 0.00572 0.00578 1.92706 A37 1.92128 0.00085 0.00000 0.00574 0.00579 1.92707 A38 1.85523 -0.00084 0.00000 -0.00444 -0.00470 1.85053 A39 0.71483 0.00094 0.00000 -0.02419 -0.02381 0.69102 A40 1.36548 -0.00262 0.00000 -0.03589 -0.03605 1.32943 A41 1.36550 -0.00262 0.00000 -0.03588 -0.03604 1.32947 A42 1.83214 0.00133 0.00000 -0.00823 -0.00853 1.82361 A43 1.83213 0.00133 0.00000 -0.00823 -0.00853 1.82360 A44 1.86497 0.00202 0.00000 0.00999 0.01005 1.87502 A45 1.71256 -0.00126 0.00000 -0.00011 -0.00011 1.71245 A46 1.86630 0.00103 0.00000 -0.00034 -0.00034 1.86597 A47 1.99602 -0.00049 0.00000 -0.00067 -0.00069 1.99533 A48 1.86736 -0.00072 0.00000 -0.00244 -0.00253 1.86483 A49 2.12969 0.00000 0.00000 -0.00362 -0.00358 2.12610 A50 1.86500 0.00202 0.00000 0.01000 0.01006 1.87505 A51 1.86632 0.00103 0.00000 -0.00033 -0.00033 1.86599 A52 1.71254 -0.00126 0.00000 -0.00011 -0.00012 1.71242 A53 1.86735 -0.00072 0.00000 -0.00244 -0.00254 1.86481 A54 1.99601 -0.00049 0.00000 -0.00067 -0.00069 1.99533 A55 2.12969 0.00000 0.00000 -0.00362 -0.00359 2.12610 D1 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 -2.96274 0.00043 0.00000 -0.00101 -0.00098 -2.96372 D3 2.96272 -0.00043 0.00000 0.00100 0.00097 2.96369 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.03902 -0.00043 0.00000 0.00147 0.00140 3.04042 D6 -0.72628 -0.00107 0.00000 -0.00369 -0.00376 -0.73004 D7 1.11806 -0.00018 0.00000 0.00254 0.00256 1.12062 D8 0.07525 0.00001 0.00000 0.00045 0.00042 0.07568 D9 2.59314 -0.00063 0.00000 -0.00470 -0.00474 2.58839 D10 -1.84571 0.00026 0.00000 0.00153 0.00158 -1.84413 D11 -3.03899 0.00043 0.00000 -0.00146 -0.00140 -3.04039 D12 0.72627 0.00107 0.00000 0.00369 0.00376 0.73003 D13 -1.11807 0.00018 0.00000 -0.00254 -0.00256 -1.12063 D14 -0.07525 -0.00001 0.00000 -0.00046 -0.00043 -0.07568 D15 -2.59317 0.00063 0.00000 0.00469 0.00473 -2.58844 D16 1.84567 -0.00026 0.00000 -0.00154 -0.00158 1.84409 D17 -0.68849 -0.00077 0.00000 -0.00336 -0.00346 -0.69194 D18 1.42439 -0.00027 0.00000 -0.00583 -0.00583 1.41856 D19 -2.84376 -0.00077 0.00000 -0.00653 -0.00626 -2.85002 D20 3.05861 -0.00012 0.00000 0.00200 0.00190 3.06052 D21 -1.11170 0.00037 0.00000 -0.00048 -0.00047 -1.11217 D22 0.90334 -0.00012 0.00000 -0.00118 -0.00090 0.90244 D23 1.18314 -0.00156 0.00000 -0.00351 -0.00361 1.17954 D24 -2.98717 -0.00106 0.00000 -0.00599 -0.00598 -2.99315 D25 -0.97213 -0.00156 0.00000 -0.00669 -0.00641 -0.97854 D26 2.97996 0.00106 0.00000 0.00338 0.00334 2.98331 D27 -1.23331 0.00065 0.00000 0.00588 0.00587 -1.22745 D28 0.98516 0.00046 0.00000 0.00162 0.00165 0.98681 D29 -1.17444 0.00032 0.00000 0.00175 0.00174 -1.17270 D30 0.89547 -0.00009 0.00000 0.00425 0.00426 0.89973 D31 3.11394 -0.00029 0.00000 -0.00001 0.00005 3.11399 D32 0.88282 0.00056 0.00000 0.00494 0.00501 0.88783 D33 2.95273 0.00015 0.00000 0.00744 0.00753 2.96026 D34 -1.11198 -0.00005 0.00000 0.00318 0.00332 -1.10866 D35 2.84389 0.00077 0.00000 0.00658 0.00630 2.85019 D36 -1.42425 0.00027 0.00000 0.00587 0.00587 -1.41838 D37 0.68861 0.00077 0.00000 0.00340 0.00350 0.69211 D38 -0.90325 0.00012 0.00000 0.00122 0.00094 -0.90231 D39 1.11180 -0.00037 0.00000 0.00052 0.00051 1.11230 D40 -3.05853 0.00012 0.00000 -0.00196 -0.00187 -3.06039 D41 0.97226 0.00156 0.00000 0.00672 0.00645 0.97871 D42 2.98730 0.00106 0.00000 0.00602 0.00602 2.99332 D43 -1.18302 0.00156 0.00000 0.00354 0.00364 -1.17938 D44 -2.97982 -0.00106 0.00000 -0.00334 -0.00331 -2.98313 D45 -0.98501 -0.00046 0.00000 -0.00159 -0.00162 -0.98663 D46 1.23346 -0.00065 0.00000 -0.00584 -0.00583 1.22763 D47 1.17458 -0.00032 0.00000 -0.00171 -0.00170 1.17288 D48 -3.11379 0.00029 0.00000 0.00004 -0.00002 -3.11381 D49 -0.89532 0.00009 0.00000 -0.00421 -0.00423 -0.89955 D50 -0.88270 -0.00056 0.00000 -0.00490 -0.00497 -0.88767 D51 1.11211 0.00005 0.00000 -0.00315 -0.00328 1.10883 D52 -2.95260 -0.00015 0.00000 -0.00740 -0.00750 -2.96010 D53 -1.40692 0.00082 0.00000 0.03733 0.03729 -1.36963 D54 2.84399 0.00065 0.00000 0.03853 0.03837 2.88236 D55 0.76167 -0.00018 0.00000 0.04024 0.04018 0.80185 D56 -0.00009 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D57 -2.09380 -0.00058 0.00000 0.00309 0.00312 -2.09068 D58 2.14367 -0.00092 0.00000 0.00504 0.00520 2.14887 D59 -2.14386 0.00092 0.00000 -0.00511 -0.00526 -2.14912 D60 2.04561 0.00034 0.00000 -0.00199 -0.00212 2.04350 D61 -0.00010 0.00000 0.00000 -0.00003 -0.00004 -0.00013 D62 2.09361 0.00058 0.00000 -0.00315 -0.00318 2.09043 D63 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00013 D64 -2.04582 -0.00034 0.00000 0.00192 0.00205 -2.04377 D65 -0.75966 0.00032 0.00000 -0.03565 -0.03561 -0.79527 D66 0.73332 -0.00081 0.00000 -0.04678 -0.04647 0.68685 D67 1.40683 -0.00082 0.00000 -0.03735 -0.03731 1.36952 D68 -0.76175 0.00018 0.00000 -0.04027 -0.04021 -0.80196 D69 -2.84407 -0.00065 0.00000 -0.03855 -0.03839 -2.88246 D70 0.75974 -0.00032 0.00000 0.03568 0.03563 0.79537 D71 -0.73318 0.00081 0.00000 0.04684 0.04652 -0.68666 D72 2.77608 -0.00069 0.00000 0.00952 0.00914 2.78523 D73 -2.77622 0.00069 0.00000 -0.00955 -0.00918 -2.78540 D74 -1.38528 -0.00068 0.00000 0.00881 0.00854 -1.37674 D75 -0.65440 0.00070 0.00000 -0.01026 -0.00979 -0.66419 D76 0.65425 -0.00070 0.00000 0.01021 0.00974 0.66400 D77 1.38513 0.00068 0.00000 -0.00886 -0.00858 1.37655 D78 -1.54039 -0.00012 0.00000 0.04510 0.04512 -1.49526 D79 2.61341 0.00043 0.00000 0.04678 0.04673 2.66015 D80 0.53310 -0.00056 0.00000 0.03943 0.03944 0.57254 D81 1.54035 0.00012 0.00000 -0.04510 -0.04513 1.49522 D82 -2.61344 -0.00043 0.00000 -0.04678 -0.04673 -2.66018 D83 -0.53313 0.00056 0.00000 -0.03944 -0.03945 -0.57258 D84 -2.31842 -0.00159 0.00000 -0.02639 -0.02630 -2.34472 D85 2.09005 -0.00102 0.00000 -0.03165 -0.03160 2.05845 D86 -0.32433 0.00020 0.00000 -0.02321 -0.02314 -0.34747 D87 2.31852 0.00159 0.00000 0.02642 0.02633 2.34486 D88 0.32441 -0.00020 0.00000 0.02323 0.02316 0.34757 D89 -2.08996 0.00102 0.00000 0.03168 0.03163 -2.05833 D90 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D91 1.99314 0.00247 0.00000 0.01014 0.01016 2.00330 D92 -1.94405 0.00084 0.00000 0.00245 0.00243 -1.94162 D93 -1.99327 -0.00247 0.00000 -0.01017 -0.01019 -2.00347 D94 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D95 2.34595 -0.00163 0.00000 -0.00770 -0.00774 2.33821 D96 1.94390 -0.00084 0.00000 -0.00250 -0.00247 1.94142 D97 -2.34607 0.00163 0.00000 0.00767 0.00771 -2.33836 D98 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.133995 0.001800 NO RMS Displacement 0.020996 0.001200 NO Predicted change in Energy= 6.071298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389840 0.093968 -0.031234 2 6 0 0.389709 1.467163 -0.030779 3 6 0 -0.561443 2.129115 0.808952 4 6 0 -0.561158 -0.568720 0.808091 5 1 0 0.968266 -0.467555 -0.761863 6 1 0 0.968029 2.029279 -0.761037 7 1 0 -0.632154 3.213976 0.741902 8 1 0 -0.631638 -1.653553 0.740340 9 6 0 -0.775168 0.002844 2.200033 10 1 0 -1.706220 -0.385581 2.622104 11 1 0 0.033760 -0.368777 2.843728 12 6 0 -0.775424 1.556604 2.200512 13 1 0 0.033297 1.928089 2.844546 14 1 0 -1.706663 1.944466 2.622700 15 6 0 -4.296669 0.779959 0.843678 16 1 0 -5.008144 0.780081 -0.001890 17 1 0 -4.835442 0.779718 1.794685 18 8 0 -3.448231 1.912660 0.756252 19 8 0 -3.448033 -0.352555 0.755763 20 6 0 -2.404181 1.505381 -0.093297 21 1 0 -2.326351 2.078007 -1.012434 22 6 0 -2.404083 0.055267 -0.093658 23 1 0 -2.326257 -0.516889 -1.013090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373195 0.000000 3 C 2.398473 1.431090 0.000000 4 C 1.431090 2.398472 2.697834 0.000000 5 H 1.087981 2.147637 3.398553 2.194112 0.000000 6 H 2.147637 1.087982 2.194109 3.398554 2.496834 7 H 3.372931 2.166240 1.089229 3.783941 4.286762 8 H 2.166234 3.372928 3.783941 1.089229 2.494573 9 C 2.518750 2.911648 2.549865 1.519865 3.468957 10 H 3.415207 3.855305 3.304805 2.152987 4.314027 11 H 2.933655 3.429310 3.276285 2.130193 3.726036 12 C 2.911672 2.518769 1.519867 2.549852 3.989153 13 H 3.429466 2.933765 2.130204 3.276367 4.429387 14 H 3.855261 3.415194 2.152976 3.304708 4.942506 15 C 4.816577 4.816541 3.971567 3.971680 5.643899 16 H 5.441493 5.441483 4.717045 4.717099 6.152368 17 H 5.577437 5.577375 4.589075 4.589244 6.463332 18 O 4.319556 3.943054 2.895372 3.807247 5.241712 19 O 3.943097 4.319524 3.807088 2.895430 4.671200 20 C 3.130893 2.794851 2.144477 2.917383 3.963945 21 H 3.503835 2.951908 2.536722 3.665430 4.170992 22 C 2.794888 3.130923 2.917339 2.144501 3.477438 23 H 2.952011 3.503979 3.665480 2.536723 3.304456 6 7 8 9 10 6 H 0.000000 7 H 2.494578 0.000000 8 H 4.286760 4.867529 0.000000 9 C 3.989124 3.529584 2.212455 0.000000 10 H 4.942551 4.200666 2.510680 1.093562 0.000000 11 H 4.429206 4.206808 2.552968 1.098550 1.754118 12 C 3.468980 2.212454 3.529573 1.553760 2.194586 13 H 3.726150 2.552928 4.206896 2.185310 2.903183 14 H 4.314029 2.510702 4.200559 2.194590 2.330048 15 C 5.643842 4.400394 4.400581 3.852865 3.351374 16 H 6.152353 5.062249 5.062340 4.834320 4.375708 17 H 6.463234 4.970070 4.970354 4.153753 3.440141 18 O 4.671094 3.102245 4.544373 3.588477 3.434810 19 O 5.241700 4.544173 3.102405 3.058828 2.553083 20 C 3.477377 2.599411 3.716950 3.189147 3.381758 21 H 3.304317 2.690432 4.457444 4.127034 4.434377 22 C 3.963994 3.716898 2.599457 2.813739 2.838437 23 H 4.171189 4.457503 2.690401 3.605573 3.690031 11 12 13 14 15 11 H 0.000000 12 C 2.185314 0.000000 13 H 2.296866 1.098549 0.000000 14 H 2.903278 1.093566 1.754123 0.000000 15 C 4.906364 3.852706 4.906147 3.350989 0.000000 16 H 5.902391 4.834200 5.902224 4.375391 1.105071 17 H 5.111620 4.153552 5.111319 3.439695 1.093019 18 O 4.656906 3.058850 4.059833 2.552978 1.417922 19 O 4.059895 3.588179 4.656609 3.434258 1.417921 20 C 4.252310 2.813722 3.840690 2.838303 2.232861 21 H 5.140707 3.605587 4.524015 3.689993 3.002038 22 C 3.840720 3.189006 4.252214 3.381430 2.232859 23 H 4.524010 4.126947 5.140697 4.434088 3.001987 16 17 18 19 20 16 H 0.000000 17 H 1.804857 0.000000 18 O 2.071435 2.070327 0.000000 19 O 2.071436 2.070339 2.265215 0.000000 20 C 2.704633 3.162608 1.406290 2.294003 0.000000 21 H 3.146081 3.982588 2.101001 3.208165 1.085713 22 C 2.704610 3.162622 2.294015 1.406296 1.450113 23 H 3.145977 3.982562 3.208132 2.101006 2.222986 21 22 23 21 H 0.000000 22 C 2.222986 0.000000 23 H 2.594896 1.085714 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.058256 -0.686379 -0.839396 2 6 0 2.058187 0.686816 -0.839148 3 6 0 1.126363 1.348934 0.021852 4 6 0 1.126527 -1.348900 0.021398 5 1 0 2.619930 -1.248037 -1.582878 6 1 0 2.619805 1.248797 -1.582430 7 1 0 1.054189 2.433789 -0.043742 8 1 0 1.054487 -2.433740 -0.044570 9 6 0 0.944184 -0.777115 1.417751 10 1 0 0.022937 -1.165439 1.860904 11 1 0 1.767500 -1.148672 2.042978 12 6 0 0.943998 0.776645 1.417998 13 1 0 1.767141 1.148194 2.043455 14 1 0 0.022595 1.164609 1.861153 15 6 0 -2.607163 -0.000063 0.141549 16 1 0 -3.337646 -0.000041 -0.687654 17 1 0 -3.124214 -0.000137 1.104539 18 8 0 -1.760886 1.132590 0.034717 19 8 0 -1.760784 -1.132625 0.034570 20 6 0 -0.736401 0.725138 -0.838246 21 1 0 -0.679430 1.297622 -1.759001 22 6 0 -0.736365 -0.724975 -0.838388 23 1 0 -0.679448 -1.297274 -1.759262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9612714 1.0061761 0.9383576 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 650.8376407854 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= 1.00D-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 -0.000016 -0.003911 -0.000004 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494928750 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0098 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 0.000070167 0.000442309 0.000117341 2 6 0.000070216 -0.000441677 0.000116690 3 6 -0.025525578 -0.008609314 -0.012337919 4 6 -0.025528151 0.008611714 -0.012330482 5 1 -0.000008541 -0.000001638 -0.000035478 6 1 -0.000008445 0.000001596 -0.000035502 7 1 0.000283088 -0.000012935 0.000019266 8 1 0.000281741 0.000013144 0.000018797 9 6 0.000796457 -0.000756508 0.000508837 10 1 -0.001198943 -0.000657646 -0.000980692 11 1 -0.000175509 0.000034879 0.000066221 12 6 0.000794015 0.000757817 0.000510304 13 1 -0.000175961 -0.000034361 0.000066114 14 1 -0.001196476 0.000657707 -0.000980579 15 6 0.001049249 -0.000000538 0.000985452 16 1 -0.000383943 0.000000015 0.000506691 17 1 0.002437119 -0.000001374 0.000851368 18 8 -0.001225066 0.000320689 -0.001901059 19 8 -0.001226364 -0.000319872 -0.001900753 20 6 0.025618848 0.008807166 0.013535858 21 1 -0.000184015 -0.000162437 -0.000164556 22 6 0.025620181 -0.008811456 0.013528621 23 1 -0.000184088 0.000162722 -0.000164539 ------------------------------------------------------------------- Cartesian Forces: Max 0.025620181 RMS 0.007242150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026018191 RMS 0.002908579 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00179 0.00282 0.00623 0.01326 Eigenvalues --- 0.01358 0.01433 0.01437 0.01536 0.01820 Eigenvalues --- 0.02134 0.02188 0.02271 0.02320 0.02548 Eigenvalues --- 0.03045 0.03271 0.03558 0.03563 0.04204 Eigenvalues --- 0.04533 0.04578 0.05001 0.05128 0.05242 Eigenvalues --- 0.05358 0.06081 0.06134 0.07521 0.08337 Eigenvalues --- 0.08722 0.09389 0.10778 0.11770 0.11933 Eigenvalues --- 0.12490 0.14776 0.15772 0.16046 0.18113 Eigenvalues --- 0.22238 0.23597 0.24747 0.25787 0.26667 Eigenvalues --- 0.27375 0.29139 0.30364 0.30857 0.31130 Eigenvalues --- 0.32921 0.33733 0.35161 0.35169 0.36028 Eigenvalues --- 0.36121 0.38800 0.38920 0.40377 0.40619 Eigenvalues --- 0.427401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D61 D60 D64 1 0.42757 -0.40396 -0.20987 -0.19803 -0.19759 D63 D59 D58 D62 D57 1 -0.18575 -0.17819 -0.17714 -0.16590 -0.16530 RFO step: Lambda0=1.749585852D-03 Lambda=-1.53326114D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.02861461 RMS(Int)= 0.00064575 Iteration 2 RMS(Cart)= 0.00065335 RMS(Int)= 0.00030835 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00030835 Iteration 1 RMS(Cart)= 0.00004314 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59496 -0.00228 0.00000 -0.00006 -0.00001 2.59496 R2 2.70437 -0.00086 0.00000 -0.00010 -0.00008 2.70428 R3 2.05599 0.00002 0.00000 -0.00005 -0.00005 2.05594 R4 2.70437 -0.00086 0.00000 0.00017 0.00020 2.70456 R5 2.05599 0.00002 0.00000 0.00005 0.00005 2.05604 R6 2.05834 -0.00003 0.00000 0.00013 0.00013 2.05848 R7 2.87213 -0.00027 0.00000 -0.00065 -0.00040 2.87173 R8 4.05247 -0.02602 0.00000 0.00000 0.00000 4.05248 R9 2.05834 -0.00003 0.00000 -0.00014 -0.00014 2.05821 R10 2.87213 -0.00027 0.00000 0.00073 0.00098 2.87310 R11 4.05252 -0.02602 0.00000 0.00000 0.00000 4.05252 R12 2.06653 -0.00122 0.00000 -0.00489 -0.00438 2.06215 R13 2.07596 -0.00010 0.00000 0.00023 0.00023 2.07619 R14 2.93618 0.00105 0.00000 0.00011 0.00057 2.93675 R15 6.50093 -0.00334 0.00000 0.19622 0.19638 6.69730 R16 2.07596 -0.00010 0.00000 -0.00024 -0.00024 2.07572 R17 2.06654 -0.00123 0.00000 0.00498 0.00559 2.07213 R18 6.50008 -0.00334 0.00000 -0.19305 -0.19275 6.30733 R19 2.08828 -0.00014 0.00000 -0.00001 -0.00001 2.08827 R20 2.06551 0.00106 0.00000 -0.00007 -0.00078 2.06473 R21 2.67948 0.00102 0.00000 0.00088 0.00060 2.68008 R22 2.67948 0.00101 0.00000 -0.00094 -0.00125 2.67823 R23 2.65750 0.00119 0.00000 0.00102 0.00062 2.65813 R24 2.65751 0.00119 0.00000 -0.00110 -0.00152 2.65600 R25 2.05170 0.00004 0.00000 -0.00027 -0.00027 2.05143 R26 2.74032 0.00316 0.00000 0.00008 -0.00005 2.74027 R27 2.05170 0.00004 0.00000 0.00029 0.00029 2.05199 A1 2.05196 -0.00016 0.00000 -0.00123 -0.00138 2.05058 A2 2.11342 -0.00001 0.00000 0.00022 0.00029 2.11371 A3 2.10384 0.00009 0.00000 0.00195 0.00201 2.10586 A4 2.05196 -0.00016 0.00000 0.00125 0.00111 2.05306 A5 2.11342 -0.00001 0.00000 -0.00022 -0.00016 2.11326 A6 2.10384 0.00009 0.00000 -0.00196 -0.00190 2.10194 A7 2.05751 -0.00041 0.00000 -0.00018 -0.00014 2.05737 A8 2.04494 0.00049 0.00000 0.00710 0.00691 2.05185 A9 1.76166 -0.00158 0.00000 -0.00192 -0.00199 1.75967 A10 2.00688 -0.00039 0.00000 0.00003 0.00008 2.00697 A11 1.78033 0.00072 0.00000 -0.00062 -0.00060 1.77973 A12 1.72609 0.00145 0.00000 -0.00890 -0.00879 1.71731 A13 2.05750 -0.00041 0.00000 0.00013 0.00017 2.05767 A14 2.04492 0.00049 0.00000 -0.00723 -0.00743 2.03749 A15 1.76167 -0.00158 0.00000 0.00179 0.00172 1.76339 A16 2.00689 -0.00039 0.00000 -0.00004 0.00001 2.00690 A17 1.78036 0.00072 0.00000 0.00070 0.00072 1.78108 A18 1.72609 0.00145 0.00000 0.00928 0.00939 1.73548 A19 1.91748 -0.00077 0.00000 0.01744 0.01798 1.93547 A20 1.88150 0.00068 0.00000 -0.00753 -0.00759 1.87391 A21 1.95667 -0.00088 0.00000 -0.00399 -0.00480 1.95187 A22 1.85524 -0.00042 0.00000 -0.00351 -0.00375 1.85149 A23 1.93364 0.00093 0.00000 -0.00621 -0.00597 1.92767 A24 1.91583 0.00048 0.00000 0.00380 0.00416 1.91999 A25 2.16675 -0.00156 0.00000 -0.07621 -0.07554 2.09121 A26 1.95668 -0.00088 0.00000 0.00394 0.00311 1.95980 A27 1.88151 0.00068 0.00000 0.00746 0.00743 1.88895 A28 1.91746 -0.00077 0.00000 -0.01727 -0.01673 1.90073 A29 1.91582 0.00048 0.00000 -0.00381 -0.00345 1.91237 A30 1.93364 0.00093 0.00000 0.00627 0.00651 1.94015 A31 1.85524 -0.00042 0.00000 0.00340 0.00316 1.85840 A32 2.16706 -0.00156 0.00000 0.07558 0.07622 2.24328 A33 1.92666 -0.00090 0.00000 -0.00005 0.00026 1.92692 A34 1.91556 0.00005 0.00000 0.00129 0.00134 1.91691 A35 1.91557 0.00005 0.00000 -0.00137 -0.00131 1.91426 A36 1.92706 0.00082 0.00000 -0.00458 -0.00492 1.92213 A37 1.92707 0.00082 0.00000 0.00463 0.00425 1.93133 A38 1.85053 -0.00082 0.00000 0.00007 0.00037 1.85090 A39 0.69102 0.00099 0.00000 -0.00014 -0.00170 0.68933 A40 1.32943 -0.00252 0.00000 0.00101 0.00081 1.33024 A41 1.32947 -0.00252 0.00000 -0.00090 -0.00111 1.32836 A42 1.82361 0.00131 0.00000 -0.00019 -0.00050 1.82311 A43 1.82360 0.00131 0.00000 0.00029 -0.00002 1.82359 A44 1.87502 0.00199 0.00000 -0.00311 -0.00327 1.87175 A45 1.71245 -0.00132 0.00000 0.00380 0.00402 1.71646 A46 1.86597 0.00105 0.00000 -0.00608 -0.00631 1.85966 A47 1.99533 -0.00053 0.00000 0.00046 0.00049 1.99582 A48 1.86483 -0.00070 0.00000 0.00270 0.00272 1.86755 A49 2.12610 0.00005 0.00000 0.00071 0.00077 2.12688 A50 1.87505 0.00200 0.00000 0.00359 0.00342 1.87847 A51 1.86599 0.00105 0.00000 0.00607 0.00585 1.87184 A52 1.71242 -0.00132 0.00000 -0.00366 -0.00345 1.70897 A53 1.86481 -0.00070 0.00000 -0.00270 -0.00268 1.86213 A54 1.99533 -0.00053 0.00000 -0.00065 -0.00063 1.99470 A55 2.12610 0.00005 0.00000 -0.00098 -0.00092 2.12519 D1 -0.00003 0.00000 0.00000 -0.01568 -0.01568 -0.01572 D2 -2.96372 0.00043 0.00000 -0.00957 -0.00958 -2.97330 D3 2.96369 -0.00043 0.00000 -0.00953 -0.00952 2.95417 D4 0.00000 0.00000 0.00000 -0.00341 -0.00341 -0.00341 D5 3.04042 -0.00045 0.00000 0.00548 0.00549 3.04591 D6 -0.73004 -0.00109 0.00000 -0.00600 -0.00597 -0.73602 D7 1.12062 -0.00015 0.00000 0.00345 0.00347 1.12408 D8 0.07568 -0.00001 0.00000 -0.00046 -0.00046 0.07521 D9 2.58839 -0.00065 0.00000 -0.01194 -0.01192 2.57647 D10 -1.84413 0.00029 0.00000 -0.00249 -0.00248 -1.84661 D11 -3.04039 0.00045 0.00000 0.00539 0.00537 -3.03502 D12 0.73003 0.00109 0.00000 -0.00578 -0.00581 0.72423 D13 -1.12063 0.00015 0.00000 0.00335 0.00333 -1.11729 D14 -0.07568 0.00001 0.00000 -0.00051 -0.00051 -0.07619 D15 -2.58844 0.00065 0.00000 -0.01168 -0.01169 -2.60013 D16 1.84409 -0.00029 0.00000 -0.00255 -0.00255 1.84154 D17 -0.69194 -0.00078 0.00000 0.05104 0.05110 -0.64084 D18 1.41856 -0.00027 0.00000 0.05370 0.05373 1.47228 D19 -2.85002 -0.00080 0.00000 0.05276 0.05270 -2.79732 D20 3.06052 -0.00014 0.00000 0.04037 0.04041 3.10093 D21 -1.11217 0.00037 0.00000 0.04303 0.04304 -1.06913 D22 0.90244 -0.00016 0.00000 0.04208 0.04201 0.94445 D23 1.17954 -0.00162 0.00000 0.04587 0.04580 1.22533 D24 -2.99315 -0.00111 0.00000 0.04853 0.04842 -2.94473 D25 -0.97854 -0.00164 0.00000 0.04759 0.04739 -0.93115 D26 2.98331 0.00115 0.00000 0.02454 0.02445 3.00776 D27 -1.22745 0.00066 0.00000 0.02567 0.02564 -1.20181 D28 0.98681 0.00050 0.00000 0.02585 0.02589 1.01270 D29 -1.17270 0.00038 0.00000 0.02341 0.02335 -1.14936 D30 0.89973 -0.00011 0.00000 0.02454 0.02453 0.92426 D31 3.11399 -0.00028 0.00000 0.02472 0.02478 3.13877 D32 0.88783 0.00064 0.00000 0.02037 0.02044 0.90827 D33 2.96026 0.00015 0.00000 0.02150 0.02163 2.98189 D34 -1.10866 -0.00001 0.00000 0.02168 0.02188 -1.08678 D35 2.85019 0.00080 0.00000 0.05311 0.05317 2.90336 D36 -1.41838 0.00027 0.00000 0.05398 0.05393 -1.36445 D37 0.69211 0.00078 0.00000 0.05122 0.05115 0.74326 D38 -0.90231 0.00016 0.00000 0.04212 0.04219 -0.86011 D39 1.11230 -0.00037 0.00000 0.04298 0.04295 1.15526 D40 -3.06039 0.00014 0.00000 0.04023 0.04018 -3.02021 D41 0.97871 0.00164 0.00000 0.04792 0.04812 1.02682 D42 2.99332 0.00111 0.00000 0.04878 0.04887 3.04219 D43 -1.17938 0.00162 0.00000 0.04603 0.04610 -1.13328 D44 -2.98313 -0.00115 0.00000 0.02427 0.02436 -2.95877 D45 -0.98663 -0.00050 0.00000 0.02580 0.02575 -0.96087 D46 1.22763 -0.00066 0.00000 0.02538 0.02541 1.25304 D47 1.17288 -0.00038 0.00000 0.02322 0.02327 1.19615 D48 -3.11381 0.00028 0.00000 0.02474 0.02467 -3.08914 D49 -0.89955 0.00011 0.00000 0.02432 0.02433 -0.87523 D50 -0.88767 -0.00064 0.00000 0.02005 0.01996 -0.86771 D51 1.10883 0.00001 0.00000 0.02157 0.02136 1.13019 D52 -2.96010 -0.00015 0.00000 0.02116 0.02102 -2.93908 D53 -1.36963 0.00082 0.00000 0.00099 0.00049 -1.36915 D54 2.88236 0.00063 0.00000 0.00297 0.00242 2.88477 D55 0.80185 -0.00020 0.00000 0.00391 0.00290 0.80475 D56 -0.00011 0.00000 0.00000 -0.06810 -0.06808 -0.06819 D57 -2.09068 -0.00062 0.00000 -0.07746 -0.07712 -2.16781 D58 2.14887 -0.00095 0.00000 -0.08306 -0.08278 2.06609 D59 -2.14912 0.00095 0.00000 -0.08329 -0.08355 -2.23267 D60 2.04350 0.00034 0.00000 -0.09265 -0.09260 1.95090 D61 -0.00013 0.00000 0.00000 -0.09825 -0.09825 -0.09839 D62 2.09043 0.00062 0.00000 -0.07759 -0.07792 2.01251 D63 -0.00013 0.00000 0.00000 -0.08696 -0.08696 -0.08710 D64 -2.04377 -0.00034 0.00000 -0.09255 -0.09262 -2.13639 D65 -0.79527 0.00038 0.00000 0.00872 0.00843 -0.78684 D66 0.68685 -0.00073 0.00000 0.00613 0.00594 0.69280 D67 1.36952 -0.00082 0.00000 0.00020 0.00060 1.37012 D68 -0.80196 0.00020 0.00000 0.00300 0.00394 -0.79802 D69 -2.88246 -0.00063 0.00000 0.00212 0.00260 -2.87986 D70 0.79537 -0.00038 0.00000 0.00955 0.00993 0.80531 D71 -0.68666 0.00073 0.00000 0.00687 0.00709 -0.67957 D72 2.78523 -0.00074 0.00000 -0.02701 -0.02622 2.75900 D73 -2.78540 0.00074 0.00000 -0.02716 -0.02795 -2.81336 D74 -1.37674 -0.00073 0.00000 -0.02846 -0.02762 -1.40436 D75 -0.66419 0.00075 0.00000 -0.02861 -0.02935 -0.69354 D76 0.66400 -0.00075 0.00000 -0.02834 -0.02759 0.63641 D77 1.37655 0.00073 0.00000 -0.02849 -0.02932 1.34723 D78 -1.49526 -0.00019 0.00000 -0.00598 -0.00612 -1.50138 D79 2.66015 0.00036 0.00000 -0.00378 -0.00412 2.65603 D80 0.57254 -0.00057 0.00000 -0.00688 -0.00676 0.56578 D81 1.49522 0.00019 0.00000 -0.00557 -0.00544 1.48978 D82 -2.66018 -0.00036 0.00000 -0.00350 -0.00319 -2.66336 D83 -0.57258 0.00057 0.00000 -0.00643 -0.00655 -0.57914 D84 -2.34472 -0.00162 0.00000 0.02314 0.02347 -2.32125 D85 2.05845 -0.00094 0.00000 0.02016 0.02032 2.07877 D86 -0.34747 0.00020 0.00000 0.01596 0.01597 -0.33150 D87 2.34486 0.00162 0.00000 0.02306 0.02273 2.36759 D88 0.34757 -0.00020 0.00000 0.01567 0.01566 0.36323 D89 -2.05833 0.00094 0.00000 0.02043 0.02027 -2.03806 D90 -0.00010 0.00000 0.00000 -0.03052 -0.03052 -0.03063 D91 2.00330 0.00246 0.00000 -0.02481 -0.02510 1.97820 D92 -1.94162 0.00088 0.00000 -0.02994 -0.03008 -1.97169 D93 -2.00347 -0.00246 0.00000 -0.02535 -0.02507 -2.02854 D94 -0.00006 0.00000 0.00000 -0.01965 -0.01965 -0.01971 D95 2.33821 -0.00158 0.00000 -0.02477 -0.02463 2.31358 D96 1.94142 -0.00088 0.00000 -0.02992 -0.02978 1.91164 D97 -2.33836 0.00158 0.00000 -0.02421 -0.02436 -2.36272 D98 -0.00009 0.00000 0.00000 -0.02933 -0.02934 -0.02943 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.133095 0.001800 NO RMS Displacement 0.028616 0.001200 NO Predicted change in Energy= 2.120134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387931 0.093131 -0.038289 2 6 0 0.390978 1.466236 -0.023221 3 6 0 -0.564701 2.122964 0.815647 4 6 0 -0.558625 -0.574584 0.801997 5 1 0 0.963708 -0.462168 -0.775696 6 1 0 0.971930 2.034604 -0.746559 7 1 0 -0.634922 3.208304 0.754976 8 1 0 -0.629694 -1.658906 0.728147 9 6 0 -0.746351 -0.012554 2.202154 10 1 0 -1.640761 -0.426232 2.670887 11 1 0 0.102191 -0.355798 2.809806 12 6 0 -0.804085 1.540432 2.198654 13 1 0 -0.037134 1.938663 2.876690 14 1 0 -1.768974 1.901539 2.574102 15 6 0 -4.296180 0.805786 0.843329 16 1 0 -5.007902 0.780414 -0.001644 17 1 0 -4.834218 0.835877 1.793804 18 8 0 -3.449704 1.937604 0.725582 19 8 0 -3.446227 -0.326853 0.785590 20 6 0 -2.400282 1.506268 -0.105827 21 1 0 -2.305991 2.063023 -1.032973 22 6 0 -2.408213 0.056414 -0.081037 23 1 0 -2.347131 -0.531217 -0.992116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373192 0.000000 3 C 2.399362 1.431193 0.000000 4 C 1.431046 2.397432 2.697589 0.000000 5 H 1.087954 2.147785 3.398722 2.195279 0.000000 6 H 2.147562 1.088010 2.193064 3.398307 2.496956 7 H 3.373396 2.166302 1.089300 3.783949 4.286133 8 H 2.166245 3.372364 3.783440 1.089156 2.496528 9 C 2.513433 2.903900 2.552614 1.520381 3.463241 10 H 3.424172 3.868800 3.331398 2.164664 4.320125 11 H 2.897382 3.380717 3.250488 2.125051 3.689084 12 C 2.918818 2.523967 1.519657 2.546408 3.997782 13 H 3.476172 2.969167 2.135461 3.300411 4.483927 14 H 3.840203 3.406019 2.142770 3.276657 4.927048 15 C 4.819339 4.812126 3.957229 3.984526 5.647599 16 H 5.439551 5.442309 4.713007 4.719950 6.148438 17 H 5.583823 5.567909 4.565322 4.610182 6.473268 18 O 4.325855 3.941286 2.892354 3.830831 5.243181 19 O 3.944101 4.312017 3.782288 2.898256 4.680112 20 C 3.126603 2.792769 2.144478 2.923317 3.954730 21 H 3.482396 2.940985 2.540291 3.657509 4.139288 22 C 2.796712 3.134711 2.910878 2.144500 3.481570 23 H 2.963134 3.525028 3.672838 2.533669 3.318623 6 7 8 9 10 6 H 0.000000 7 H 2.492820 0.000000 8 H 4.287420 4.867287 0.000000 9 C 3.979731 3.532799 2.212867 0.000000 10 H 4.955886 4.229926 2.513161 1.091242 0.000000 11 H 4.372436 4.179531 2.562625 1.098672 1.749898 12 C 3.474582 2.212379 3.525418 1.554063 2.188789 13 H 3.762360 2.543818 4.232005 2.182942 2.864734 14 H 4.307789 2.510563 4.169206 2.201785 2.333307 15 C 5.638326 4.380036 4.419400 3.888107 3.450954 16 H 6.155183 5.058664 5.064740 4.862751 4.464981 17 H 6.449942 4.933728 5.003758 4.194907 3.544060 18 O 4.661272 3.088453 4.570268 3.645751 3.555869 19 O 5.238709 4.516826 3.116172 3.065089 2.612265 20 C 3.472965 2.598924 3.721400 3.220106 3.467213 21 H 3.290532 2.702019 4.445702 4.148077 4.511928 22 C 3.972597 3.711859 2.600045 2.824802 2.897415 23 H 4.202369 4.468558 2.679660 3.610384 3.731966 11 12 13 14 15 11 H 0.000000 12 C 2.188729 0.000000 13 H 2.299660 1.098424 0.000000 14 H 2.941494 1.096526 1.758467 0.000000 15 C 4.956005 3.817243 4.853601 3.253156 0.000000 16 H 5.942078 4.805312 5.859598 4.287429 1.105066 17 H 5.178850 4.111238 5.039920 3.337698 1.092608 18 O 4.713772 3.054012 4.033969 2.498636 1.418238 19 O 4.085286 3.530499 4.596431 3.313259 1.417259 20 C 4.269727 2.803506 3.829731 2.781512 2.232936 21 H 5.139745 3.601699 4.522018 3.650405 3.010317 22 C 3.850847 3.157931 4.232379 3.295888 2.231688 23 H 4.525987 4.105330 5.138488 4.355511 2.992529 16 17 18 19 20 16 H 0.000000 17 H 1.804682 0.000000 18 O 2.072662 2.066829 0.000000 19 O 2.069929 2.072427 2.265255 0.000000 20 C 2.708764 3.159442 1.406620 2.291060 0.000000 21 H 3.163708 3.986037 2.101505 3.212292 1.085572 22 C 2.699790 3.163557 2.296566 1.405493 1.450088 23 H 3.127477 3.976921 3.203315 2.100004 2.222538 21 22 23 21 H 0.000000 22 C 2.223311 0.000000 23 H 2.594888 1.085866 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066454 -0.618131 -0.876847 2 6 0 2.048419 0.752691 -0.798246 3 6 0 1.102206 1.354157 0.091267 4 6 0 1.150061 -1.339436 -0.047489 5 1 0 2.633669 -1.129280 -1.651856 6 1 0 2.603596 1.363304 -1.507256 7 1 0 1.013676 2.439818 0.082531 8 1 0 1.094239 -2.420251 -0.169896 9 6 0 0.985925 -0.845567 1.381045 10 1 0 0.109126 -1.295192 1.849949 11 1 0 1.853507 -1.202202 1.953054 12 6 0 0.903897 0.704761 1.450795 13 1 0 1.679971 1.084120 2.129271 14 1 0 -0.057595 1.032109 1.864008 15 6 0 -2.606633 -0.024860 0.141149 16 1 0 -3.337168 -0.023212 -0.688000 17 1 0 -3.123014 -0.047457 1.103767 18 8 0 -1.780863 1.125114 0.057110 19 8 0 -1.740666 -1.139336 0.012040 20 6 0 -0.744288 0.749987 -0.816602 21 1 0 -0.680102 1.350266 -1.718828 22 6 0 -0.729019 -0.699404 -0.858845 23 1 0 -0.679800 -1.243435 -1.797309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9617528 1.0062718 0.9384316 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 650.8813890538 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= 1.00D-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= 0.999728 -0.022447 -0.000003 -0.006263 Ang= -2.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494814731 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0098 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 0.000080452 0.000755948 0.000292429 2 6 0.000062167 -0.000194409 -0.000067765 3 6 -0.024404571 -0.009020855 -0.012721986 4 6 -0.026643376 0.007990116 -0.011747738 5 1 -0.000003198 -0.000055786 0.000049919 6 1 -0.000019801 -0.000049803 -0.000121160 7 1 0.000231925 -0.000077598 0.000142465 8 1 0.000324644 -0.000053891 -0.000146663 9 6 0.001687572 0.000895876 -0.000276106 10 1 -0.002666300 -0.001846115 -0.001536171 11 1 0.000094019 0.000668573 0.000187593 12 6 -0.000382856 0.001931024 0.001120618 13 1 -0.000422944 0.000430835 -0.000026775 14 1 0.000566528 -0.000628212 -0.000395458 15 6 0.000905208 -0.000074660 0.000915883 16 1 -0.000394347 0.000387504 0.000487728 17 1 0.002246442 -0.000604243 0.001079401 18 8 -0.000198870 -0.000124192 -0.002835942 19 8 -0.002228969 -0.000770958 -0.000868037 20 6 0.025218938 0.009030551 0.013539452 21 1 -0.000219387 -0.000103032 -0.000052020 22 6 0.026263549 -0.008696216 0.013269775 23 1 -0.000096824 0.000209541 -0.000289443 ------------------------------------------------------------------- Cartesian Forces: Max 0.026643376 RMS 0.007263846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026383667 RMS 0.002923307 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00027 0.00192 0.00283 0.00622 0.01326 Eigenvalues --- 0.01358 0.01431 0.01438 0.01536 0.01818 Eigenvalues --- 0.02133 0.02189 0.02271 0.02318 0.02549 Eigenvalues --- 0.03052 0.03271 0.03556 0.03563 0.04204 Eigenvalues --- 0.04532 0.04582 0.05000 0.05128 0.05242 Eigenvalues --- 0.05358 0.06081 0.06139 0.07519 0.08335 Eigenvalues --- 0.08722 0.09388 0.10775 0.11769 0.11931 Eigenvalues --- 0.12482 0.14770 0.15767 0.16044 0.18102 Eigenvalues --- 0.22229 0.23584 0.24734 0.25782 0.26647 Eigenvalues --- 0.27362 0.29136 0.30363 0.30857 0.31130 Eigenvalues --- 0.32913 0.33728 0.35161 0.35169 0.36028 Eigenvalues --- 0.36121 0.38799 0.38919 0.40375 0.40616 Eigenvalues --- 0.427381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D63 D64 D60 1 0.49739 -0.31807 -0.18062 -0.17787 -0.17616 D61 D62 D57 D59 D58 1 -0.17341 -0.16595 -0.16385 -0.16148 -0.16110 RFO step: Lambda0=6.464449669D-04 Lambda=-1.44825716D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.02832707 RMS(Int)= 0.00338866 Iteration 2 RMS(Cart)= 0.00323029 RMS(Int)= 0.00028902 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00028899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028899 Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59496 -0.00230 0.00000 -0.00124 -0.00117 2.59379 R2 2.70428 -0.00071 0.00000 0.00034 0.00035 2.70463 R3 2.05594 -0.00001 0.00000 -0.00006 -0.00006 2.05587 R4 2.70456 -0.00099 0.00000 -0.00031 -0.00026 2.70430 R5 2.05604 0.00004 0.00000 0.00012 0.00012 2.05616 R6 2.05848 -0.00010 0.00000 0.00004 0.00004 2.05852 R7 2.87173 0.00010 0.00000 0.00050 0.00062 2.87236 R8 4.05248 -0.02571 0.00000 0.00000 0.00000 4.05248 R9 2.05821 0.00004 0.00000 -0.00003 -0.00003 2.05817 R10 2.87310 -0.00066 0.00000 0.00039 0.00038 2.87349 R11 4.05252 -0.02638 0.00000 0.00000 0.00000 4.05252 R12 2.06215 -0.00004 0.00000 -0.00044 -0.00004 2.06211 R13 2.07619 -0.00003 0.00000 -0.00005 -0.00005 2.07614 R14 2.93675 0.00079 0.00000 0.00213 0.00259 2.93934 R15 6.69730 -0.00401 0.00000 0.12239 0.12261 6.81991 R16 2.07572 -0.00016 0.00000 -0.00028 -0.00028 2.07544 R17 2.07213 -0.00257 0.00000 0.00244 0.00273 2.07486 R18 6.30733 -0.00259 0.00000 -0.24852 -0.24873 6.05861 R19 2.08827 -0.00013 0.00000 -0.00031 -0.00031 2.08797 R20 2.06473 0.00128 0.00000 -0.00074 -0.00101 2.06372 R21 2.68008 0.00133 0.00000 -0.00105 -0.00115 2.67893 R22 2.67823 0.00090 0.00000 0.00026 0.00019 2.67843 R23 2.65813 0.00038 0.00000 -0.00708 -0.00730 2.65083 R24 2.65600 0.00228 0.00000 0.00445 0.00427 2.66027 R25 2.05143 -0.00003 0.00000 -0.00053 -0.00053 2.05090 R26 2.74027 0.00321 0.00000 0.00050 0.00041 2.74068 R27 2.05199 0.00012 0.00000 0.00068 0.00068 2.05267 A1 2.05058 0.00007 0.00000 -0.00115 -0.00131 2.04927 A2 2.11371 -0.00002 0.00000 0.00076 0.00084 2.11455 A3 2.10586 -0.00011 0.00000 0.00142 0.00149 2.10734 A4 2.05306 -0.00039 0.00000 0.00137 0.00125 2.05432 A5 2.11326 0.00002 0.00000 -0.00055 -0.00049 2.11277 A6 2.10194 0.00030 0.00000 -0.00175 -0.00170 2.10024 A7 2.05737 -0.00043 0.00000 -0.00034 -0.00038 2.05699 A8 2.05185 0.00076 0.00000 0.00966 0.00962 2.06147 A9 1.75967 -0.00171 0.00000 -0.00428 -0.00421 1.75546 A10 2.00697 -0.00054 0.00000 -0.00144 -0.00141 2.00556 A11 1.77973 0.00076 0.00000 0.00109 0.00125 1.78098 A12 1.71731 0.00138 0.00000 -0.00995 -0.01022 1.70709 A13 2.05767 -0.00040 0.00000 -0.00147 -0.00151 2.05617 A14 2.03749 0.00017 0.00000 -0.00871 -0.00880 2.02869 A15 1.76339 -0.00145 0.00000 0.00532 0.00541 1.76881 A16 2.00690 -0.00017 0.00000 0.00178 0.00186 2.00876 A17 1.78108 0.00069 0.00000 0.00247 0.00263 1.78371 A18 1.73548 0.00148 0.00000 0.00569 0.00538 1.74086 A19 1.93547 -0.00132 0.00000 -0.00132 -0.00167 1.93380 A20 1.87391 0.00075 0.00000 -0.00255 -0.00231 1.87160 A21 1.95187 -0.00037 0.00000 -0.00158 -0.00221 1.94966 A22 1.85149 -0.00024 0.00000 0.00311 0.00308 1.85457 A23 1.92767 0.00113 0.00000 0.00344 0.00422 1.93188 A24 1.91999 0.00005 0.00000 -0.00105 -0.00105 1.91893 A25 2.09121 -0.00165 0.00000 -0.06543 -0.06545 2.02576 A26 1.95980 -0.00130 0.00000 -0.00193 -0.00286 1.95694 A27 1.88895 0.00063 0.00000 0.00665 0.00689 1.89583 A28 1.90073 -0.00025 0.00000 -0.00514 -0.00481 1.89593 A29 1.91237 0.00084 0.00000 0.00152 0.00185 1.91422 A30 1.94015 0.00069 0.00000 0.00188 0.00238 1.94253 A31 1.85840 -0.00057 0.00000 -0.00290 -0.00336 1.85504 A32 2.24328 -0.00130 0.00000 0.07928 0.08035 2.32363 A33 1.92692 -0.00089 0.00000 -0.00104 -0.00078 1.92615 A34 1.91691 -0.00022 0.00000 -0.00599 -0.00588 1.91103 A35 1.91426 0.00033 0.00000 0.00526 0.00530 1.91956 A36 1.92213 0.00144 0.00000 0.00616 0.00592 1.92806 A37 1.93133 0.00026 0.00000 -0.00719 -0.00741 1.92391 A38 1.85090 -0.00091 0.00000 0.00292 0.00298 1.85388 A39 0.68933 0.00093 0.00000 0.00536 0.00402 0.69334 A40 1.33024 -0.00251 0.00000 0.01282 0.01248 1.34272 A41 1.32836 -0.00258 0.00000 0.01374 0.01335 1.34170 A42 1.82311 0.00179 0.00000 0.00996 0.00954 1.83264 A43 1.82359 0.00098 0.00000 0.00307 0.00280 1.82639 A44 1.87175 0.00183 0.00000 -0.00468 -0.00472 1.86703 A45 1.71646 -0.00133 0.00000 0.00500 0.00525 1.72171 A46 1.85966 0.00123 0.00000 -0.00245 -0.00277 1.85689 A47 1.99582 -0.00051 0.00000 -0.00135 -0.00128 1.99454 A48 1.86755 -0.00082 0.00000 0.00279 0.00277 1.87031 A49 2.12688 0.00014 0.00000 -0.00034 -0.00029 2.12658 A50 1.87847 0.00211 0.00000 0.00885 0.00881 1.88729 A51 1.87184 0.00086 0.00000 0.00136 0.00107 1.87290 A52 1.70897 -0.00130 0.00000 0.00115 0.00137 1.71034 A53 1.86213 -0.00062 0.00000 -0.00132 -0.00136 1.86077 A54 1.99470 -0.00050 0.00000 -0.00345 -0.00343 1.99127 A55 2.12519 -0.00002 0.00000 -0.00374 -0.00370 2.12149 D1 -0.01572 0.00007 0.00000 -0.01333 -0.01334 -0.02905 D2 -2.97330 0.00051 0.00000 -0.00746 -0.00751 -2.98081 D3 2.95417 -0.00032 0.00000 -0.00648 -0.00643 2.94774 D4 -0.00341 0.00012 0.00000 -0.00060 -0.00060 -0.00402 D5 3.04591 -0.00032 0.00000 0.00800 0.00809 3.05401 D6 -0.73602 -0.00102 0.00000 -0.00447 -0.00421 -0.74023 D7 1.12408 -0.00007 0.00000 0.00224 0.00210 1.12619 D8 0.07521 0.00006 0.00000 0.00124 0.00128 0.07650 D9 2.57647 -0.00064 0.00000 -0.01123 -0.01102 2.56545 D10 -1.84661 0.00031 0.00000 -0.00452 -0.00471 -1.85132 D11 -3.03502 0.00055 0.00000 0.00496 0.00486 -3.03016 D12 0.72423 0.00108 0.00000 -0.00753 -0.00776 0.71647 D13 -1.11729 0.00021 0.00000 0.00343 0.00355 -1.11374 D14 -0.07619 0.00008 0.00000 -0.00075 -0.00079 -0.07699 D15 -2.60013 0.00061 0.00000 -0.01323 -0.01341 -2.61354 D16 1.84154 -0.00026 0.00000 -0.00227 -0.00210 1.83944 D17 -0.64084 -0.00072 0.00000 0.05207 0.05216 -0.58868 D18 1.47228 -0.00006 0.00000 0.05725 0.05734 1.52963 D19 -2.79732 -0.00053 0.00000 0.05468 0.05450 -2.74282 D20 3.10093 -0.00023 0.00000 0.03971 0.03970 3.14063 D21 -1.06913 0.00043 0.00000 0.04489 0.04488 -1.02425 D22 0.94445 -0.00004 0.00000 0.04232 0.04204 0.98649 D23 1.22533 -0.00167 0.00000 0.04421 0.04412 1.26945 D24 -2.94473 -0.00101 0.00000 0.04940 0.04930 -2.89543 D25 -0.93115 -0.00148 0.00000 0.04682 0.04646 -0.88469 D26 3.00776 0.00123 0.00000 0.03048 0.03031 3.03807 D27 -1.20181 0.00071 0.00000 0.02959 0.02957 -1.17223 D28 1.01270 0.00072 0.00000 0.03063 0.03064 1.04334 D29 -1.14936 0.00040 0.00000 0.02893 0.02880 -1.12056 D30 0.92426 -0.00011 0.00000 0.02804 0.02806 0.95232 D31 3.13877 -0.00010 0.00000 0.02907 0.02913 -3.11529 D32 0.90827 0.00048 0.00000 0.02454 0.02443 0.93270 D33 2.98189 -0.00003 0.00000 0.02365 0.02369 3.00558 D34 -1.08678 -0.00002 0.00000 0.02469 0.02475 -1.06203 D35 2.90336 0.00106 0.00000 0.05126 0.05139 2.95475 D36 -1.36445 0.00051 0.00000 0.05282 0.05287 -1.31159 D37 0.74326 0.00084 0.00000 0.04891 0.04875 0.79201 D38 -0.86011 0.00029 0.00000 0.03812 0.03834 -0.82178 D39 1.15526 -0.00026 0.00000 0.03968 0.03981 1.19507 D40 -3.02021 0.00007 0.00000 0.03576 0.03569 -2.98452 D41 1.02682 0.00184 0.00000 0.04464 0.04493 1.07175 D42 3.04219 0.00129 0.00000 0.04620 0.04641 3.08860 D43 -1.13328 0.00161 0.00000 0.04229 0.04229 -1.09099 D44 -2.95877 -0.00102 0.00000 0.02849 0.02869 -2.93009 D45 -0.96087 -0.00029 0.00000 0.03193 0.03195 -0.92893 D46 1.25304 -0.00060 0.00000 0.02885 0.02890 1.28194 D47 1.19615 -0.00029 0.00000 0.02720 0.02732 1.22347 D48 -3.08914 0.00044 0.00000 0.03064 0.03058 -3.05856 D49 -0.87523 0.00013 0.00000 0.02756 0.02753 -0.84769 D50 -0.86771 -0.00081 0.00000 0.02267 0.02272 -0.84499 D51 1.13019 -0.00008 0.00000 0.02610 0.02598 1.15617 D52 -2.93908 -0.00039 0.00000 0.02302 0.02294 -2.91614 D53 -1.36915 0.00026 0.00000 -0.02928 -0.02870 -1.39784 D54 2.88477 0.00018 0.00000 -0.02735 -0.02685 2.85792 D55 0.80475 -0.00035 0.00000 -0.02978 -0.02970 0.77504 D56 -0.06819 -0.00023 0.00000 -0.06767 -0.06757 -0.13577 D57 -2.16781 -0.00075 0.00000 -0.07585 -0.07567 -2.24348 D58 2.06609 -0.00098 0.00000 -0.07435 -0.07412 1.99197 D59 -2.23267 0.00093 0.00000 -0.06736 -0.06691 -2.29959 D60 1.95090 0.00040 0.00000 -0.07553 -0.07501 1.87589 D61 -0.09839 0.00017 0.00000 -0.07403 -0.07346 -0.17185 D62 2.01251 0.00051 0.00000 -0.07258 -0.07257 1.93994 D63 -0.08710 -0.00001 0.00000 -0.08075 -0.08067 -0.16777 D64 -2.13639 -0.00025 0.00000 -0.07926 -0.07912 -2.21551 D65 -0.78684 0.00077 0.00000 0.03252 0.03231 -0.75454 D66 0.69280 -0.00043 0.00000 0.03814 0.03791 0.73071 D67 1.37012 -0.00129 0.00000 -0.00061 -0.00033 1.36979 D68 -0.79802 0.00007 0.00000 0.00416 0.00505 -0.79297 D69 -2.87986 -0.00098 0.00000 0.00306 0.00354 -2.87632 D70 0.80531 -0.00004 0.00000 0.00465 0.00505 0.81036 D71 -0.67957 0.00097 0.00000 0.00161 0.00187 -0.67770 D72 2.75900 -0.00058 0.00000 -0.02687 -0.02621 2.73279 D73 -2.81336 0.00084 0.00000 -0.02375 -0.02436 -2.83772 D74 -1.40436 -0.00049 0.00000 -0.03099 -0.03019 -1.43455 D75 -0.69354 0.00094 0.00000 -0.02787 -0.02834 -0.72188 D76 0.63641 -0.00057 0.00000 -0.02799 -0.02742 0.60898 D77 1.34723 0.00085 0.00000 -0.02487 -0.02558 1.32166 D78 -1.50138 -0.00023 0.00000 -0.03580 -0.03592 -1.53730 D79 2.65603 0.00009 0.00000 -0.03459 -0.03493 2.62110 D80 0.56578 -0.00047 0.00000 -0.03104 -0.03104 0.53475 D81 1.48978 0.00016 0.00000 0.01669 0.01678 1.50657 D82 -2.66336 -0.00056 0.00000 0.01417 0.01446 -2.64891 D83 -0.57914 0.00076 0.00000 0.01938 0.01928 -0.55985 D84 -2.32125 -0.00167 0.00000 0.03500 0.03549 -2.28577 D85 2.07877 -0.00090 0.00000 0.03236 0.03254 2.11131 D86 -0.33150 0.00022 0.00000 0.03130 0.03138 -0.30011 D87 2.36759 0.00150 0.00000 0.00680 0.00641 2.37400 D88 0.36323 -0.00019 0.00000 0.00166 0.00162 0.36486 D89 -2.03806 0.00092 0.00000 0.01161 0.01146 -2.02660 D90 -0.03063 -0.00025 0.00000 -0.03656 -0.03657 -0.06720 D91 1.97820 0.00229 0.00000 -0.02637 -0.02657 1.95163 D92 -1.97169 0.00078 0.00000 -0.03698 -0.03707 -2.00877 D93 -2.02854 -0.00255 0.00000 -0.03135 -0.03115 -2.05968 D94 -0.01971 -0.00001 0.00000 -0.02116 -0.02115 -0.04086 D95 2.31358 -0.00151 0.00000 -0.03178 -0.03165 2.28193 D96 1.91164 -0.00094 0.00000 -0.03214 -0.03206 1.87958 D97 -2.36272 0.00159 0.00000 -0.02195 -0.02206 -2.38478 D98 -0.02943 0.00009 0.00000 -0.03257 -0.03256 -0.06199 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.159141 0.001800 NO RMS Displacement 0.030069 0.001200 NO Predicted change in Energy=-1.769609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390422 0.094385 -0.043166 2 6 0 0.394411 1.466633 -0.013585 3 6 0 -0.568131 2.116866 0.822257 4 6 0 -0.554285 -0.580053 0.794141 5 1 0 0.967915 -0.454293 -0.784131 6 1 0 0.978802 2.041743 -0.728875 7 1 0 -0.638757 3.202529 0.767808 8 1 0 -0.620759 -1.664231 0.714397 9 6 0 -0.722805 -0.025297 2.199851 10 1 0 -1.585726 -0.475535 2.693220 11 1 0 0.158276 -0.333554 2.779243 12 6 0 -0.839334 1.525760 2.196084 13 1 0 -0.121348 1.952280 2.909375 14 1 0 -1.833828 1.851789 2.528080 15 6 0 -4.291610 0.836684 0.851724 16 1 0 -5.022813 0.795245 0.024414 17 1 0 -4.807729 0.891096 1.812602 18 8 0 -3.445278 1.960802 0.679212 19 8 0 -3.449561 -0.302723 0.811453 20 6 0 -2.391288 1.501841 -0.124646 21 1 0 -2.277892 2.038543 -1.061101 22 6 0 -2.411785 0.052678 -0.070862 23 1 0 -2.371255 -0.550240 -0.973490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372573 0.000000 3 C 2.399627 1.431056 0.000000 4 C 1.431231 2.396115 2.697101 0.000000 5 H 1.087921 2.147697 3.398643 2.196327 0.000000 6 H 2.146763 1.088074 2.191952 3.397609 2.496671 7 H 3.373047 2.165952 1.089319 3.783616 4.285120 8 H 2.165437 3.370880 3.783001 1.089137 2.496682 9 C 2.506935 2.893670 2.551578 1.520583 3.456402 10 H 3.423124 3.875532 3.355077 2.163630 4.314337 11 H 2.864091 3.331113 3.219009 2.123472 3.656190 12 C 2.928375 2.531454 1.519986 2.545810 4.008546 13 H 3.525789 3.007583 2.140739 3.327816 4.540933 14 H 3.827148 3.401978 2.140581 3.249250 4.913096 15 C 4.824237 4.806703 3.937516 3.997256 5.657318 16 H 5.458836 5.458802 4.714597 4.738319 6.172836 17 H 5.576684 5.543326 4.522995 4.614469 6.473882 18 O 4.326423 3.932860 2.884925 3.850583 5.239306 19 O 3.953927 4.311314 3.762601 2.908579 4.699250 20 C 3.118570 2.788134 2.144477 2.924556 3.942793 21 H 3.454829 2.926700 2.544888 3.642772 4.101976 22 C 2.802654 3.142815 2.908194 2.144501 3.491152 23 H 2.984612 3.555011 3.686383 2.535112 3.345911 6 7 8 9 10 6 H 0.000000 7 H 2.490779 0.000000 8 H 4.286709 4.867086 0.000000 9 C 3.968067 3.532233 2.214292 0.000000 10 H 4.962281 4.258182 2.501979 1.091219 0.000000 11 H 4.315344 4.145481 2.577050 1.098646 1.751885 12 C 3.482419 2.211732 3.524091 1.555433 2.193041 13 H 3.802000 2.533209 4.259870 2.185403 2.843486 14 H 4.307520 2.520169 4.138040 2.205800 2.346329 15 C 5.632735 4.352883 4.443937 3.911116 3.526307 16 H 6.175806 5.056440 5.089516 4.888341 4.533318 17 H 6.423942 4.880025 5.026575 4.204324 3.608943 18 O 4.643462 3.070227 4.595650 3.697132 3.667411 19 O 5.242092 4.493251 3.140898 3.072427 2.654203 20 C 3.466135 2.600034 3.723274 3.243342 3.535437 21 H 3.273597 2.717817 4.428207 4.160713 4.571063 22 C 3.985654 3.710600 2.602341 2.831054 2.932837 23 H 4.242770 4.485191 2.674729 3.614284 3.750654 11 12 13 14 15 11 H 0.000000 12 C 2.189144 0.000000 13 H 2.306548 1.098275 0.000000 14 H 2.967707 1.097968 1.757292 0.000000 15 C 4.988615 3.768334 4.782214 3.143453 0.000000 16 H 5.975529 4.769832 5.803972 4.189778 1.104905 17 H 5.205321 4.037080 4.928610 3.206076 1.092074 18 O 4.760231 3.046491 4.002776 2.454988 1.417631 19 O 4.109701 3.474743 4.534680 3.193637 1.417363 20 C 4.278028 2.791939 3.815863 2.733163 2.237623 21 H 5.129327 3.597451 4.519160 3.621365 3.026289 22 C 3.857134 3.127557 4.211461 3.213305 2.235973 23 H 4.530838 4.086901 5.138223 4.280136 2.990439 16 17 18 19 20 16 H 0.000000 17 H 1.803625 0.000000 18 O 2.067824 2.070052 0.000000 19 O 2.073664 2.066911 2.267388 0.000000 20 C 2.728813 3.156759 1.402758 2.291871 0.000000 21 H 3.202924 3.996859 2.097027 3.218819 1.085291 22 C 2.716238 3.160843 2.296008 1.407753 1.450305 23 H 3.136383 3.971922 3.192222 2.100007 2.220804 21 22 23 21 H 0.000000 22 C 2.223097 0.000000 23 H 2.591947 1.086228 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078241 -0.549184 -0.903671 2 6 0 2.041743 0.814032 -0.747894 3 6 0 1.079191 1.354028 0.163050 4 6 0 1.173268 -1.327192 -0.113640 5 1 0 2.655104 -1.009074 -1.703235 6 1 0 2.592378 1.470516 -1.418517 7 1 0 0.974833 2.437310 0.210237 8 1 0 1.137557 -2.401100 -0.291592 9 6 0 1.019869 -0.908993 1.340234 10 1 0 0.182161 -1.429789 1.806900 11 1 0 1.922615 -1.240662 1.871334 12 6 0 0.856825 0.631393 1.481651 13 1 0 1.577570 1.013592 2.216946 14 1 0 -0.139275 0.893771 1.861753 15 6 0 -2.602617 -0.041708 0.147659 16 1 0 -3.350683 -0.030631 -0.665415 17 1 0 -3.098379 -0.091913 1.119423 18 8 0 -1.794472 1.119922 0.062824 19 8 0 -1.727899 -1.145188 -0.013943 20 6 0 -0.745552 0.770292 -0.800457 21 1 0 -0.669407 1.393740 -1.685539 22 6 0 -0.721368 -0.677628 -0.879998 23 1 0 -0.683102 -1.193862 -1.834949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9630307 1.0070046 0.9387824 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 651.0022409178 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 -0.021718 0.001237 -0.005550 Ang= -2.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494956011 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0098 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 -0.000005108 0.000353015 -0.000007679 2 6 0.000221938 0.000144877 0.000004411 3 6 -0.024420331 -0.008729473 -0.012739033 4 6 -0.026416566 0.007945127 -0.011498736 5 1 -0.000021202 -0.000045692 0.000023771 6 1 -0.000006367 -0.000016019 -0.000065356 7 1 0.000126014 -0.000064634 0.000036028 8 1 0.000200110 -0.000046123 -0.000077660 9 6 0.001057387 0.001629587 -0.000499909 10 1 -0.002601308 -0.001213199 -0.000926643 11 1 0.000013816 0.000555384 0.000283152 12 6 -0.000809075 0.001050524 0.001007364 13 1 -0.000133102 0.000121481 -0.000145737 14 1 0.001256531 -0.000892533 -0.000436388 15 6 0.000766693 -0.001480879 0.000011802 16 1 -0.000454288 -0.000195869 0.000385563 17 1 0.001973381 0.000254101 0.001307177 18 8 -0.000417956 0.001190471 -0.000829416 19 8 -0.001126097 0.000153025 -0.001505276 20 6 0.024535696 0.008227355 0.012960412 21 1 -0.000004417 -0.000053214 -0.000094374 22 6 0.026080252 -0.009030352 0.012976335 23 1 0.000183998 0.000143039 -0.000169809 ------------------------------------------------------------------- Cartesian Forces: Max 0.026416566 RMS 0.007152321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026505470 RMS 0.002918271 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00024 0.00169 0.00283 0.00619 0.01326 Eigenvalues --- 0.01358 0.01431 0.01442 0.01540 0.01820 Eigenvalues --- 0.02134 0.02189 0.02274 0.02313 0.02552 Eigenvalues --- 0.03073 0.03272 0.03558 0.03573 0.04209 Eigenvalues --- 0.04529 0.04598 0.05002 0.05133 0.05241 Eigenvalues --- 0.05359 0.06081 0.06143 0.07526 0.08334 Eigenvalues --- 0.08729 0.09385 0.10776 0.11767 0.11931 Eigenvalues --- 0.12466 0.14815 0.15792 0.16074 0.18112 Eigenvalues --- 0.22249 0.23585 0.24764 0.25787 0.26742 Eigenvalues --- 0.27335 0.29169 0.30362 0.30872 0.31174 Eigenvalues --- 0.32901 0.33722 0.35161 0.35170 0.36028 Eigenvalues --- 0.36121 0.38800 0.38919 0.40379 0.40610 Eigenvalues --- 0.427351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R15 A32 D64 D61 1 0.48148 -0.34871 -0.18521 0.17841 0.17804 D63 D60 D58 D62 D57 1 0.17468 0.17431 0.15900 0.15554 0.15527 RFO step: Lambda0=4.299673991D-04 Lambda=-1.29741717D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.02385472 RMS(Int)= 0.00518845 Iteration 2 RMS(Cart)= 0.00482164 RMS(Int)= 0.00026262 Iteration 3 RMS(Cart)= 0.00001048 RMS(Int)= 0.00026241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026241 Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00001009 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001061 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59379 -0.00200 0.00000 0.00120 0.00129 2.59508 R2 2.70463 -0.00061 0.00000 -0.00051 -0.00048 2.70415 R3 2.05587 0.00000 0.00000 -0.00001 -0.00001 2.05586 R4 2.70430 -0.00101 0.00000 -0.00068 -0.00062 2.70368 R5 2.05616 0.00003 0.00000 0.00004 0.00004 2.05620 R6 2.05852 -0.00007 0.00000 0.00001 0.00001 2.05853 R7 2.87236 -0.00009 0.00000 0.00130 0.00138 2.87374 R8 4.05248 -0.02565 0.00000 0.00000 0.00000 4.05247 R9 2.05817 0.00004 0.00000 -0.00001 -0.00001 2.05816 R10 2.87349 -0.00025 0.00000 -0.00066 -0.00051 2.87297 R11 4.05252 -0.02651 0.00000 0.00000 0.00000 4.05252 R12 2.06211 0.00001 0.00000 0.00434 0.00448 2.06658 R13 2.07614 0.00000 0.00000 0.00025 0.00025 2.07639 R14 2.93934 -0.00019 0.00000 -0.00163 -0.00131 2.93803 R15 6.81991 -0.00413 0.00000 0.04057 0.04071 6.86063 R16 2.07544 -0.00013 0.00000 -0.00045 -0.00045 2.07499 R17 2.07486 -0.00320 0.00000 -0.00307 -0.00259 2.07227 R18 6.05861 -0.00246 0.00000 -0.27614 -0.27610 5.78250 R19 2.08797 0.00002 0.00000 0.00006 0.00006 2.08803 R20 2.06372 0.00165 0.00000 0.00040 0.00001 2.06373 R21 2.67893 0.00172 0.00000 0.00452 0.00433 2.68327 R22 2.67843 0.00078 0.00000 -0.00435 -0.00448 2.67394 R23 2.65083 0.00149 0.00000 -0.00087 -0.00123 2.64960 R24 2.66027 0.00135 0.00000 -0.00324 -0.00335 2.65692 R25 2.05090 0.00005 0.00000 -0.00053 -0.00053 2.05037 R26 2.74068 0.00319 0.00000 -0.00221 -0.00226 2.73842 R27 2.05267 0.00007 0.00000 -0.00002 -0.00002 2.05266 A1 2.04927 -0.00002 0.00000 -0.00073 -0.00084 2.04844 A2 2.11455 0.00001 0.00000 0.00042 0.00048 2.11503 A3 2.10734 -0.00005 0.00000 0.00099 0.00103 2.10837 A4 2.05432 -0.00050 0.00000 -0.00016 -0.00023 2.05409 A5 2.11277 0.00013 0.00000 -0.00021 -0.00019 2.11258 A6 2.10024 0.00030 0.00000 -0.00073 -0.00069 2.09955 A7 2.05699 -0.00043 0.00000 0.00024 0.00025 2.05723 A8 2.06147 0.00064 0.00000 0.00561 0.00568 2.06715 A9 1.75546 -0.00166 0.00000 0.00080 0.00074 1.75620 A10 2.00556 -0.00043 0.00000 -0.00034 -0.00043 2.00513 A11 1.78098 0.00073 0.00000 -0.00120 -0.00108 1.77990 A12 1.70709 0.00139 0.00000 -0.00913 -0.00923 1.69786 A13 2.05617 -0.00043 0.00000 0.00017 0.00021 2.05637 A14 2.02869 0.00023 0.00000 -0.00436 -0.00448 2.02422 A15 1.76881 -0.00149 0.00000 0.00196 0.00201 1.77081 A16 2.00876 -0.00016 0.00000 0.00184 0.00194 2.01069 A17 1.78371 0.00065 0.00000 0.00137 0.00141 1.78511 A18 1.74086 0.00145 0.00000 0.00029 0.00018 1.74104 A19 1.93380 -0.00095 0.00000 0.00389 0.00358 1.93737 A20 1.87160 0.00079 0.00000 -0.00216 -0.00207 1.86952 A21 1.94966 -0.00062 0.00000 -0.00384 -0.00404 1.94562 A22 1.85457 -0.00037 0.00000 0.00025 0.00036 1.85493 A23 1.93188 0.00106 0.00000 0.00305 0.00344 1.93532 A24 1.91893 0.00009 0.00000 -0.00119 -0.00127 1.91766 A25 2.02576 -0.00160 0.00000 -0.05321 -0.05363 1.97214 A26 1.95694 -0.00077 0.00000 0.00050 -0.00015 1.95678 A27 1.89583 0.00050 0.00000 0.00616 0.00620 1.90204 A28 1.89593 -0.00055 0.00000 -0.00801 -0.00751 1.88842 A29 1.91422 0.00062 0.00000 0.00091 0.00120 1.91542 A30 1.94253 0.00058 0.00000 -0.00065 -0.00047 1.94205 A31 1.85504 -0.00036 0.00000 0.00127 0.00088 1.85592 A32 2.32363 -0.00106 0.00000 0.07791 0.07894 2.40257 A33 1.92615 -0.00087 0.00000 0.00093 0.00126 1.92741 A34 1.91103 0.00030 0.00000 0.00576 0.00559 1.91662 A35 1.91956 0.00006 0.00000 -0.00276 -0.00249 1.91707 A36 1.92806 0.00043 0.00000 -0.01979 -0.01998 1.90807 A37 1.92391 0.00103 0.00000 0.01167 0.01128 1.93520 A38 1.85388 -0.00094 0.00000 0.00424 0.00437 1.85825 A39 0.69334 0.00071 0.00000 0.00729 0.00624 0.69959 A40 1.34272 -0.00259 0.00000 0.01547 0.01498 1.35770 A41 1.34170 -0.00263 0.00000 0.02526 0.02471 1.36641 A42 1.83264 0.00102 0.00000 0.00189 0.00152 1.83416 A43 1.82639 0.00150 0.00000 0.00776 0.00740 1.83379 A44 1.86703 0.00156 0.00000 -0.00829 -0.00852 1.85851 A45 1.72171 -0.00131 0.00000 0.00281 0.00292 1.72463 A46 1.85689 0.00107 0.00000 -0.00873 -0.00873 1.84817 A47 1.99454 -0.00047 0.00000 0.00163 0.00174 1.99628 A48 1.87031 -0.00055 0.00000 0.00625 0.00618 1.87649 A49 2.12658 0.00014 0.00000 0.00251 0.00247 2.12905 A50 1.88729 0.00203 0.00000 -0.00166 -0.00173 1.88556 A51 1.87290 0.00099 0.00000 0.00771 0.00742 1.88032 A52 1.71034 -0.00146 0.00000 -0.00442 -0.00415 1.70620 A53 1.86077 -0.00084 0.00000 -0.00251 -0.00245 1.85832 A54 1.99127 -0.00044 0.00000 0.00155 0.00155 1.99282 A55 2.12149 0.00021 0.00000 -0.00023 -0.00024 2.12124 D1 -0.02905 0.00000 0.00000 -0.01287 -0.01282 -0.04188 D2 -2.98081 0.00042 0.00000 -0.00630 -0.00628 -2.98709 D3 2.94774 -0.00034 0.00000 -0.00816 -0.00808 2.93966 D4 -0.00402 0.00008 0.00000 -0.00159 -0.00154 -0.00556 D5 3.05401 -0.00034 0.00000 0.00261 0.00269 3.05670 D6 -0.74023 -0.00092 0.00000 -0.00026 -0.00012 -0.74034 D7 1.12619 0.00000 0.00000 -0.00036 -0.00037 1.12582 D8 0.07650 -0.00001 0.00000 -0.00203 -0.00198 0.07452 D9 2.56545 -0.00059 0.00000 -0.00490 -0.00478 2.56067 D10 -1.85132 0.00033 0.00000 -0.00500 -0.00504 -1.85636 D11 -3.03016 0.00049 0.00000 0.00337 0.00336 -3.02681 D12 0.71647 0.00102 0.00000 -0.00589 -0.00596 0.71051 D13 -1.11374 0.00016 0.00000 0.00254 0.00262 -1.11111 D14 -0.07699 0.00006 0.00000 -0.00309 -0.00308 -0.08007 D15 -2.61354 0.00059 0.00000 -0.01235 -0.01239 -2.62594 D16 1.83944 -0.00027 0.00000 -0.00392 -0.00381 1.83563 D17 -0.58868 -0.00083 0.00000 0.03851 0.03860 -0.55008 D18 1.52963 -0.00020 0.00000 0.04417 0.04427 1.57390 D19 -2.74282 -0.00066 0.00000 0.04469 0.04459 -2.69823 D20 3.14063 -0.00030 0.00000 0.02939 0.02941 -3.11315 D21 -1.02425 0.00032 0.00000 0.03505 0.03508 -0.98917 D22 0.98649 -0.00014 0.00000 0.03557 0.03539 1.02188 D23 1.26945 -0.00175 0.00000 0.03568 0.03562 1.30507 D24 -2.89543 -0.00112 0.00000 0.04134 0.04129 -2.85414 D25 -0.88469 -0.00158 0.00000 0.04186 0.04160 -0.84309 D26 3.03807 0.00124 0.00000 0.02119 0.02107 3.05914 D27 -1.17223 0.00068 0.00000 0.02137 0.02133 -1.15090 D28 1.04334 0.00065 0.00000 0.02195 0.02191 1.06525 D29 -1.12056 0.00042 0.00000 0.02133 0.02123 -1.09933 D30 0.95232 -0.00014 0.00000 0.02150 0.02149 0.97381 D31 -3.11529 -0.00017 0.00000 0.02208 0.02207 -3.09322 D32 0.93270 0.00060 0.00000 0.01779 0.01764 0.95034 D33 3.00558 0.00004 0.00000 0.01797 0.01790 3.02348 D34 -1.06203 0.00001 0.00000 0.01855 0.01848 -1.04355 D35 2.95475 0.00098 0.00000 0.03785 0.03790 2.99265 D36 -1.31159 0.00048 0.00000 0.03896 0.03902 -1.27256 D37 0.79201 0.00074 0.00000 0.03382 0.03375 0.82576 D38 -0.82178 0.00030 0.00000 0.03451 0.03460 -0.78718 D39 1.19507 -0.00020 0.00000 0.03563 0.03572 1.23079 D40 -2.98452 0.00006 0.00000 0.03049 0.03045 -2.95407 D41 1.07175 0.00180 0.00000 0.03688 0.03698 1.10873 D42 3.08860 0.00130 0.00000 0.03800 0.03810 3.12671 D43 -1.09099 0.00156 0.00000 0.03285 0.03283 -1.05816 D44 -2.93009 -0.00112 0.00000 0.02360 0.02377 -2.90632 D45 -0.92893 -0.00059 0.00000 0.02374 0.02380 -0.90513 D46 1.28194 -0.00067 0.00000 0.02444 0.02449 1.30643 D47 1.22347 -0.00033 0.00000 0.02216 0.02225 1.24571 D48 -3.05856 0.00020 0.00000 0.02230 0.02228 -3.03628 D49 -0.84769 0.00012 0.00000 0.02300 0.02297 -0.82472 D50 -0.84499 -0.00086 0.00000 0.01966 0.01967 -0.82531 D51 1.15617 -0.00033 0.00000 0.01980 0.01971 1.17588 D52 -2.91614 -0.00041 0.00000 0.02050 0.02040 -2.89575 D53 -1.39784 0.00061 0.00000 -0.03289 -0.03244 -1.43028 D54 2.85792 0.00037 0.00000 -0.03246 -0.03202 2.82591 D55 0.77504 -0.00010 0.00000 -0.03285 -0.03258 0.74246 D56 -0.13577 -0.00005 0.00000 -0.04874 -0.04874 -0.18451 D57 -2.24348 -0.00059 0.00000 -0.05748 -0.05732 -2.30080 D58 1.99197 -0.00089 0.00000 -0.05922 -0.05887 1.93310 D59 -2.29959 0.00085 0.00000 -0.05324 -0.05297 -2.35255 D60 1.87589 0.00030 0.00000 -0.06198 -0.06155 1.81434 D61 -0.17185 0.00001 0.00000 -0.06372 -0.06310 -0.23495 D62 1.93994 0.00061 0.00000 -0.05465 -0.05470 1.88524 D63 -0.16777 0.00007 0.00000 -0.06339 -0.06328 -0.23105 D64 -2.21551 -0.00023 0.00000 -0.06513 -0.06483 -2.28034 D65 -0.75454 0.00061 0.00000 0.03568 0.03558 -0.71896 D66 0.73071 -0.00054 0.00000 0.05601 0.05568 0.78639 D67 1.36979 -0.00094 0.00000 0.00865 0.00915 1.37894 D68 -0.79297 0.00003 0.00000 0.01404 0.01485 -0.77813 D69 -2.87632 -0.00082 0.00000 0.01252 0.01312 -2.86320 D70 0.81036 0.00008 0.00000 0.00006 0.00046 0.81082 D71 -0.67770 0.00111 0.00000 0.00676 0.00695 -0.67074 D72 2.73279 -0.00069 0.00000 -0.03019 -0.02992 2.70287 D73 -2.83772 0.00050 0.00000 -0.02619 -0.02685 -2.86457 D74 -1.43455 -0.00060 0.00000 -0.03542 -0.03517 -1.46972 D75 -0.72188 0.00059 0.00000 -0.03142 -0.03210 -0.75397 D76 0.60898 -0.00087 0.00000 -0.03509 -0.03519 0.57380 D77 1.32166 0.00032 0.00000 -0.03108 -0.03211 1.28954 D78 -1.53730 -0.00004 0.00000 -0.03507 -0.03527 -1.57257 D79 2.62110 0.00057 0.00000 -0.02720 -0.02762 2.59347 D80 0.53475 -0.00033 0.00000 -0.03292 -0.03278 0.50196 D81 1.50657 0.00014 0.00000 0.02920 0.02930 1.53587 D82 -2.64891 -0.00024 0.00000 0.03621 0.03670 -2.61221 D83 -0.55985 0.00028 0.00000 0.02139 0.02148 -0.53837 D84 -2.28577 -0.00171 0.00000 0.03990 0.03999 -2.24578 D85 2.11131 -0.00081 0.00000 0.04054 0.04059 2.15190 D86 -0.30011 0.00000 0.00000 0.02891 0.02884 -0.27127 D87 2.37400 0.00164 0.00000 0.00330 0.00275 2.37675 D88 0.36486 -0.00007 0.00000 -0.00356 -0.00377 0.36109 D89 -2.02660 0.00085 0.00000 -0.00220 -0.00246 -2.02905 D90 -0.06720 -0.00019 0.00000 -0.02608 -0.02609 -0.09329 D91 1.95163 0.00221 0.00000 -0.02552 -0.02573 1.92590 D92 -2.00877 0.00082 0.00000 -0.02619 -0.02633 -2.03509 D93 -2.05968 -0.00222 0.00000 -0.01538 -0.01508 -2.07476 D94 -0.04086 0.00018 0.00000 -0.01482 -0.01471 -0.05557 D95 2.28193 -0.00122 0.00000 -0.01549 -0.01531 2.26662 D96 1.87958 -0.00099 0.00000 -0.02785 -0.02775 1.85183 D97 -2.38478 0.00142 0.00000 -0.02729 -0.02739 -2.41217 D98 -0.06199 0.00002 0.00000 -0.02796 -0.02799 -0.08997 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.148748 0.001800 NO RMS Displacement 0.027001 0.001200 NO Predicted change in Energy=-1.730563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394322 0.094986 -0.044978 2 6 0 0.398401 1.467633 -0.004246 3 6 0 -0.574169 2.111071 0.824653 4 6 0 -0.550370 -0.584997 0.787410 5 1 0 0.974801 -0.448237 -0.787617 6 1 0 0.987209 2.048213 -0.711481 7 1 0 -0.646322 3.196919 0.776069 8 1 0 -0.615960 -1.668754 0.701503 9 6 0 -0.713221 -0.036156 2.195812 10 1 0 -1.553537 -0.513381 2.707731 11 1 0 0.188644 -0.315340 2.757958 12 6 0 -0.874228 1.510207 2.189025 13 1 0 -0.200062 1.956638 2.931917 14 1 0 -1.890115 1.805687 2.477458 15 6 0 -4.278752 0.857545 0.866571 16 1 0 -5.038459 0.790958 0.067012 17 1 0 -4.759646 0.953728 1.842343 18 8 0 -3.441449 1.982219 0.642475 19 8 0 -3.439777 -0.281237 0.827902 20 6 0 -2.386534 1.500645 -0.145653 21 1 0 -2.255594 2.024104 -1.086977 22 6 0 -2.409913 0.053766 -0.068725 23 1 0 -2.379625 -0.563268 -0.962158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373257 0.000000 3 C 2.399756 1.430726 0.000000 4 C 1.430975 2.395866 2.696430 0.000000 5 H 1.087915 2.148596 3.398349 2.196715 0.000000 6 H 2.147285 1.088094 2.191246 3.397737 2.497642 7 H 3.373284 2.165818 1.089327 3.783150 4.284894 8 H 2.165336 3.371043 3.782061 1.089133 2.497530 9 C 2.502996 2.887445 2.551469 1.520311 3.452547 10 H 3.426613 3.884494 3.375336 2.167742 4.314417 11 H 2.840268 3.294353 3.194843 2.121772 3.634117 12 C 2.933059 2.536105 1.520718 2.541513 4.014325 13 H 3.561032 3.036171 2.145780 3.343881 4.582430 14 H 3.808915 3.392704 2.134652 3.219713 4.893734 15 C 4.821829 4.796486 3.911140 3.998503 5.660496 16 H 5.478323 5.479271 4.716630 4.749228 6.198814 17 H 5.555430 5.502675 4.460197 4.604190 6.462668 18 O 4.329824 3.927785 2.875950 3.869101 5.239804 19 O 3.950162 4.299142 3.732942 2.905613 4.703859 20 C 3.117558 2.788718 2.144476 2.931213 3.938125 21 H 3.439377 2.919872 2.547368 3.637104 4.078914 22 C 2.804639 3.144806 2.898376 2.144502 3.496441 23 H 2.994879 3.572056 3.688421 2.531331 3.360933 6 7 8 9 10 6 H 0.000000 7 H 2.490131 0.000000 8 H 4.287483 4.866339 0.000000 9 C 3.960859 3.531702 2.215355 0.000000 10 H 4.970731 4.280267 2.497777 1.093589 0.000000 11 H 4.273300 4.118376 2.590005 1.098778 1.754120 12 C 3.488169 2.212099 3.519264 1.554737 2.196686 13 H 3.833060 2.526881 4.276820 2.185500 2.825447 14 H 4.301993 2.525326 4.104781 2.203812 2.354652 15 C 5.624792 4.321505 4.452581 3.908784 3.563159 16 H 6.204467 5.057892 5.100124 4.891175 4.562826 17 H 6.383280 4.805027 5.034786 4.180714 3.630488 18 O 4.631475 3.050587 4.616977 3.732282 3.749336 19 O 5.233951 4.461350 3.148829 3.060286 2.673116 20 C 3.464409 2.599087 3.727961 3.262544 3.590542 21 H 3.264560 2.726938 4.418627 4.171366 4.618607 22 C 3.991415 3.701802 2.603574 2.831074 2.960362 23 H 4.268283 4.490521 2.664655 3.609367 3.762047 11 12 13 14 15 11 H 0.000000 12 C 2.187694 0.000000 13 H 2.311544 1.098039 0.000000 14 H 2.983065 1.096599 1.756587 0.000000 15 C 4.991055 3.710207 4.702060 3.033070 0.000000 16 H 5.982282 4.728750 5.742524 4.092920 1.104936 17 H 5.189842 3.940347 4.794039 3.059970 1.092081 18 O 4.788698 3.034014 3.968475 2.409350 1.419925 19 O 4.109954 3.412326 4.464384 3.078594 1.414991 20 C 4.284892 2.781705 3.802635 2.687042 2.240238 21 H 5.121604 3.592276 4.514563 3.589774 3.044730 22 C 3.857315 3.094670 4.184283 3.134081 2.239062 23 H 4.527333 4.061462 5.124866 4.205060 2.994936 16 17 18 19 20 16 H 0.000000 17 H 1.804448 0.000000 18 O 2.073813 2.057941 0.000000 19 O 2.069865 2.072748 2.271040 0.000000 20 C 2.753469 3.143710 1.402108 2.287408 0.000000 21 H 3.255254 3.999613 2.097382 3.222368 1.085009 22 C 2.733337 3.159645 2.299740 1.405983 1.449111 23 H 3.156346 3.978820 3.190897 2.099472 2.219564 21 22 23 21 H 0.000000 22 C 2.223260 0.000000 23 H 2.593349 1.086219 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091654 -0.485821 -0.916309 2 6 0 2.036849 0.867999 -0.692696 3 6 0 1.053859 1.350509 0.228114 4 6 0 1.194125 -1.312803 -0.169161 5 1 0 2.680356 -0.898498 -1.732819 6 1 0 2.585708 1.563667 -1.324162 7 1 0 0.933608 2.428746 0.325977 8 1 0 1.174030 -2.377411 -0.398107 9 6 0 1.035538 -0.963867 1.302042 10 1 0 0.227090 -1.542774 1.757252 11 1 0 1.959665 -1.273679 1.809307 12 6 0 0.807341 0.560707 1.504054 13 1 0 1.476063 0.934902 2.290487 14 1 0 -0.214511 0.768492 1.843426 15 6 0 -2.591151 -0.065602 0.153638 16 1 0 -3.362959 -0.060106 -0.637037 17 1 0 -3.056319 -0.121937 1.140089 18 8 0 -1.808156 1.115980 0.070148 19 8 0 -1.704386 -1.149589 -0.048394 20 6 0 -0.749143 0.792082 -0.789787 21 1 0 -0.659791 1.441337 -1.654500 22 6 0 -0.708055 -0.651741 -0.906450 23 1 0 -0.668698 -1.142638 -1.874615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9650963 1.0112485 0.9419795 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 651.6139638913 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= 1.00D-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= 0.999778 -0.020211 0.002589 -0.005353 Ang= -2.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495019367 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0098 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 0.000067089 0.000721470 0.000095168 2 6 0.000016007 -0.000194268 -0.000059839 3 6 -0.023363569 -0.008529461 -0.012589306 4 6 -0.026124138 0.007900539 -0.011511190 5 1 -0.000005327 -0.000036685 0.000049807 6 1 -0.000022392 -0.000023281 -0.000072123 7 1 0.000087342 -0.000059159 0.000048156 8 1 0.000197672 -0.000051876 -0.000125331 9 6 0.000393089 0.001419029 0.000064690 10 1 -0.001503915 -0.000211939 -0.001611340 11 1 -0.000058784 0.000475095 0.000347619 12 6 -0.000413670 0.000639657 0.000499922 13 1 0.000011646 0.000092202 -0.000209888 14 1 0.000670744 -0.000414684 0.000574394 15 6 -0.000033127 0.000766947 0.000377659 16 1 -0.000249717 0.000598966 0.000281354 17 1 0.001364382 -0.001767086 0.001221674 18 8 0.000344511 -0.000850669 -0.002502369 19 8 -0.001798960 -0.000955889 0.000376393 20 6 0.024696209 0.008839584 0.012785274 21 1 -0.000138825 -0.000013989 -0.000028908 22 6 0.025859365 -0.008448328 0.012210102 23 1 0.000004367 0.000103825 -0.000221918 ------------------------------------------------------------------- Cartesian Forces: Max 0.026124138 RMS 0.007044649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026277491 RMS 0.002874045 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00168 0.00286 0.00617 0.01326 Eigenvalues --- 0.01358 0.01429 0.01446 0.01561 0.01816 Eigenvalues --- 0.02131 0.02192 0.02284 0.02313 0.02559 Eigenvalues --- 0.03109 0.03275 0.03561 0.03604 0.04221 Eigenvalues --- 0.04527 0.04646 0.05006 0.05146 0.05243 Eigenvalues --- 0.05364 0.06083 0.06154 0.07549 0.08333 Eigenvalues --- 0.08737 0.09383 0.10781 0.11764 0.11932 Eigenvalues --- 0.12448 0.14875 0.15813 0.16122 0.18114 Eigenvalues --- 0.22275 0.23594 0.24805 0.25795 0.26857 Eigenvalues --- 0.27298 0.29216 0.30362 0.30888 0.31237 Eigenvalues --- 0.32890 0.33718 0.35161 0.35170 0.36028 Eigenvalues --- 0.36121 0.38800 0.38920 0.40384 0.40603 Eigenvalues --- 0.427311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R15 A32 D63 D64 1 0.46870 -0.31606 -0.18647 0.18479 0.18393 D60 D61 D57 D58 D62 1 0.17797 0.17711 0.17062 0.16975 0.16721 RFO step: Lambda0=4.287415261D-04 Lambda=-1.11814367D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.02587039 RMS(Int)= 0.00530512 Iteration 2 RMS(Cart)= 0.00495301 RMS(Int)= 0.00026464 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00026437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026437 Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59508 -0.00225 0.00000 -0.00071 -0.00065 2.59443 R2 2.70415 -0.00056 0.00000 0.00004 0.00002 2.70417 R3 2.05586 -0.00002 0.00000 -0.00011 -0.00011 2.05576 R4 2.70368 -0.00107 0.00000 -0.00063 -0.00055 2.70313 R5 2.05620 0.00002 0.00000 0.00012 0.00012 2.05632 R6 2.05853 -0.00007 0.00000 0.00006 0.00006 2.05859 R7 2.87374 0.00011 0.00000 -0.00130 -0.00098 2.87276 R8 4.05247 -0.02501 0.00000 0.00000 0.00000 4.05248 R9 2.05816 0.00005 0.00000 -0.00011 -0.00011 2.05805 R10 2.87297 -0.00032 0.00000 0.00254 0.00244 2.87541 R11 4.05252 -0.02628 0.00000 0.00000 0.00000 4.05252 R12 2.06658 -0.00103 0.00000 -0.00544 -0.00522 2.06136 R13 2.07639 0.00001 0.00000 0.00010 0.00010 2.07649 R14 2.93803 -0.00058 0.00000 -0.00359 -0.00336 2.93467 R15 6.86063 -0.00378 0.00000 -0.00072 -0.00051 6.86012 R16 2.07499 -0.00010 0.00000 -0.00029 -0.00029 2.07470 R17 2.07227 -0.00230 0.00000 0.00475 0.00505 2.07733 R18 5.78250 -0.00218 0.00000 -0.27843 -0.27842 5.50408 R19 2.08803 -0.00007 0.00000 -0.00041 -0.00041 2.08761 R20 2.06373 0.00150 0.00000 0.00029 -0.00004 2.06370 R21 2.68327 0.00141 0.00000 -0.00187 -0.00211 2.68116 R22 2.67394 0.00124 0.00000 0.00225 0.00215 2.67610 R23 2.64960 0.00052 0.00000 -0.00847 -0.00867 2.64093 R24 2.65692 0.00282 0.00000 0.00559 0.00538 2.66230 R25 2.05037 0.00000 0.00000 -0.00076 -0.00076 2.04961 R26 2.73842 0.00303 0.00000 -0.00113 -0.00117 2.73726 R27 2.05266 0.00012 0.00000 0.00056 0.00056 2.05321 A1 2.04844 0.00000 0.00000 -0.00172 -0.00185 2.04659 A2 2.11503 0.00001 0.00000 0.00106 0.00112 2.11615 A3 2.10837 -0.00006 0.00000 0.00145 0.00151 2.10988 A4 2.05409 -0.00049 0.00000 0.00125 0.00122 2.05530 A5 2.11258 0.00011 0.00000 -0.00056 -0.00055 2.11204 A6 2.09955 0.00031 0.00000 -0.00161 -0.00161 2.09794 A7 2.05723 -0.00039 0.00000 -0.00014 -0.00018 2.05706 A8 2.06715 0.00069 0.00000 0.00956 0.00940 2.07655 A9 1.75620 -0.00181 0.00000 -0.00612 -0.00610 1.75010 A10 2.00513 -0.00046 0.00000 -0.00109 -0.00102 2.00411 A11 1.77990 0.00080 0.00000 0.00283 0.00291 1.78281 A12 1.69786 0.00139 0.00000 -0.01103 -0.01108 1.68678 A13 2.05637 -0.00039 0.00000 -0.00012 -0.00013 2.05624 A14 2.02422 0.00015 0.00000 -0.00936 -0.00942 2.01480 A15 1.77081 -0.00130 0.00000 0.00786 0.00785 1.77866 A16 2.01069 -0.00014 0.00000 0.00406 0.00413 2.01482 A17 1.78511 0.00055 0.00000 -0.00081 -0.00065 1.78447 A18 1.74104 0.00140 0.00000 0.00129 0.00109 1.74213 A19 1.93737 -0.00117 0.00000 -0.00343 -0.00346 1.93392 A20 1.86952 0.00075 0.00000 -0.00105 -0.00102 1.86850 A21 1.94562 -0.00047 0.00000 0.00085 0.00053 1.94615 A22 1.85493 -0.00030 0.00000 0.00532 0.00544 1.86037 A23 1.93532 0.00112 0.00000 0.00010 0.00023 1.93555 A24 1.91766 0.00007 0.00000 -0.00164 -0.00155 1.91612 A25 1.97214 -0.00116 0.00000 -0.04007 -0.04083 1.93131 A26 1.95678 -0.00087 0.00000 -0.00575 -0.00647 1.95031 A27 1.90204 0.00050 0.00000 0.00680 0.00689 1.90893 A28 1.88842 -0.00022 0.00000 0.00005 0.00079 1.88921 A29 1.91542 0.00064 0.00000 0.00365 0.00406 1.91948 A30 1.94205 0.00038 0.00000 -0.00194 -0.00204 1.94002 A31 1.85592 -0.00040 0.00000 -0.00248 -0.00291 1.85301 A32 2.40257 -0.00117 0.00000 0.07524 0.07621 2.47878 A33 1.92741 -0.00080 0.00000 -0.00051 -0.00035 1.92706 A34 1.91662 -0.00019 0.00000 -0.01068 -0.01037 1.90625 A35 1.91707 0.00049 0.00000 0.01143 0.01125 1.92831 A36 1.90807 0.00182 0.00000 0.02237 0.02207 1.93014 A37 1.93520 -0.00002 0.00000 -0.02524 -0.02514 1.91006 A38 1.85825 -0.00130 0.00000 0.00278 0.00279 1.86104 A39 0.69959 0.00058 0.00000 0.00658 0.00559 0.70518 A40 1.35770 -0.00257 0.00000 0.03171 0.03168 1.38938 A41 1.36641 -0.00274 0.00000 0.02139 0.02108 1.38749 A42 1.83416 0.00213 0.00000 0.01705 0.01625 1.85041 A43 1.83379 0.00096 0.00000 0.00443 0.00391 1.83770 A44 1.85851 0.00162 0.00000 -0.00790 -0.00784 1.85066 A45 1.72463 -0.00117 0.00000 0.00274 0.00304 1.72767 A46 1.84817 0.00117 0.00000 0.00348 0.00307 1.85123 A47 1.99628 -0.00040 0.00000 0.00001 0.00000 1.99628 A48 1.87649 -0.00097 0.00000 -0.00116 -0.00120 1.87530 A49 2.12905 0.00028 0.00000 0.00183 0.00190 2.13095 A50 1.88556 0.00199 0.00000 0.00587 0.00586 1.89142 A51 1.88032 0.00080 0.00000 -0.00608 -0.00618 1.87414 A52 1.70620 -0.00142 0.00000 0.00285 0.00292 1.70912 A53 1.85832 -0.00060 0.00000 0.00313 0.00299 1.86130 A54 1.99282 -0.00045 0.00000 -0.00447 -0.00437 1.98845 A55 2.12124 0.00014 0.00000 -0.00066 -0.00058 2.12066 D1 -0.04188 0.00005 0.00000 -0.01020 -0.01024 -0.05211 D2 -2.98709 0.00044 0.00000 -0.00473 -0.00477 -2.99186 D3 2.93966 -0.00026 0.00000 -0.00455 -0.00456 2.93510 D4 -0.00556 0.00012 0.00000 0.00092 0.00090 -0.00465 D5 3.05670 -0.00028 0.00000 0.00679 0.00684 3.06354 D6 -0.74034 -0.00090 0.00000 0.00016 0.00033 -0.74001 D7 1.12582 0.00005 0.00000 0.00279 0.00263 1.12845 D8 0.07452 0.00003 0.00000 0.00120 0.00122 0.07574 D9 2.56067 -0.00059 0.00000 -0.00543 -0.00529 2.55538 D10 -1.85636 0.00036 0.00000 -0.00280 -0.00299 -1.85935 D11 -3.02681 0.00051 0.00000 0.00598 0.00594 -3.02087 D12 0.71051 0.00094 0.00000 -0.00815 -0.00827 0.70223 D13 -1.11111 0.00017 0.00000 0.00546 0.00552 -1.10560 D14 -0.08007 0.00010 0.00000 0.00067 0.00065 -0.07942 D15 -2.62594 0.00054 0.00000 -0.01346 -0.01357 -2.63950 D16 1.83563 -0.00023 0.00000 0.00015 0.00022 1.83585 D17 -0.55008 -0.00075 0.00000 0.04479 0.04475 -0.50532 D18 1.57390 -0.00017 0.00000 0.05033 0.05037 1.62427 D19 -2.69823 -0.00050 0.00000 0.05099 0.05100 -2.64724 D20 -3.11315 -0.00033 0.00000 0.03090 0.03081 -3.08233 D21 -0.98917 0.00024 0.00000 0.03643 0.03643 -0.95274 D22 1.02188 -0.00008 0.00000 0.03710 0.03706 1.05894 D23 1.30507 -0.00184 0.00000 0.03375 0.03356 1.33863 D24 -2.85414 -0.00126 0.00000 0.03929 0.03918 -2.81496 D25 -0.84309 -0.00159 0.00000 0.03995 0.03980 -0.80329 D26 3.05914 0.00101 0.00000 0.02508 0.02499 3.08413 D27 -1.15090 0.00062 0.00000 0.02356 0.02361 -1.12730 D28 1.06525 0.00086 0.00000 0.02833 0.02845 1.09371 D29 -1.09933 0.00021 0.00000 0.02368 0.02358 -1.07575 D30 0.97381 -0.00017 0.00000 0.02217 0.02220 0.99601 D31 -3.09322 0.00006 0.00000 0.02694 0.02705 -3.06617 D32 0.95034 0.00035 0.00000 0.01988 0.01987 0.97021 D33 3.02348 -0.00003 0.00000 0.01837 0.01849 3.04197 D34 -1.04355 0.00020 0.00000 0.02314 0.02334 -1.02021 D35 2.99265 0.00102 0.00000 0.03674 0.03667 3.02932 D36 -1.27256 0.00048 0.00000 0.04068 0.04075 -1.23181 D37 0.82576 0.00076 0.00000 0.03851 0.03852 0.86428 D38 -0.78718 0.00033 0.00000 0.02888 0.02887 -0.75831 D39 1.23079 -0.00022 0.00000 0.03282 0.03295 1.26374 D40 -2.95407 0.00007 0.00000 0.03064 0.03072 -2.92335 D41 1.10873 0.00168 0.00000 0.03003 0.03014 1.13887 D42 3.12671 0.00114 0.00000 0.03397 0.03422 -3.12226 D43 -1.05816 0.00142 0.00000 0.03180 0.03199 -1.02617 D44 -2.90632 -0.00106 0.00000 0.02624 0.02645 -2.87987 D45 -0.90513 -0.00036 0.00000 0.02975 0.02972 -0.87541 D46 1.30643 -0.00059 0.00000 0.02795 0.02800 1.33443 D47 1.24571 -0.00034 0.00000 0.02366 0.02380 1.26951 D48 -3.03628 0.00035 0.00000 0.02717 0.02707 -3.00921 D49 -0.82472 0.00012 0.00000 0.02537 0.02535 -0.79938 D50 -0.82531 -0.00084 0.00000 0.01913 0.01920 -0.80611 D51 1.17588 -0.00014 0.00000 0.02264 0.02248 1.19836 D52 -2.89575 -0.00037 0.00000 0.02084 0.02075 -2.87500 D53 -1.43028 0.00052 0.00000 -0.02930 -0.02878 -1.45906 D54 2.82591 0.00040 0.00000 -0.02932 -0.02888 2.79703 D55 0.74246 -0.00012 0.00000 -0.03061 -0.03043 0.71202 D56 -0.18451 -0.00010 0.00000 -0.05631 -0.05621 -0.24071 D57 -2.30080 -0.00058 0.00000 -0.06363 -0.06343 -2.36423 D58 1.93310 -0.00072 0.00000 -0.06168 -0.06114 1.87195 D59 -2.35255 0.00093 0.00000 -0.05255 -0.05227 -2.40483 D60 1.81434 0.00045 0.00000 -0.05988 -0.05950 1.75484 D61 -0.23495 0.00031 0.00000 -0.05792 -0.05721 -0.29216 D62 1.88524 0.00059 0.00000 -0.05814 -0.05814 1.82710 D63 -0.23105 0.00010 0.00000 -0.06547 -0.06537 -0.29642 D64 -2.28034 -0.00004 0.00000 -0.06351 -0.06308 -2.34342 D65 -0.71896 0.00034 0.00000 0.03313 0.03333 -0.68563 D66 0.78639 -0.00099 0.00000 0.02826 0.02831 0.81469 D67 1.37894 -0.00110 0.00000 0.01784 0.01817 1.39711 D68 -0.77813 -0.00010 0.00000 0.02631 0.02707 -0.75106 D69 -2.86320 -0.00084 0.00000 0.02450 0.02507 -2.83813 D70 0.81082 -0.00013 0.00000 -0.00942 -0.00902 0.80179 D71 -0.67074 0.00071 0.00000 -0.03298 -0.03292 -0.70366 D72 2.70287 -0.00027 0.00000 -0.01772 -0.01711 2.68576 D73 -2.86457 0.00074 0.00000 -0.01506 -0.01526 -2.87983 D74 -1.46972 0.00015 0.00000 -0.01688 -0.01588 -1.48560 D75 -0.75397 0.00117 0.00000 -0.01422 -0.01403 -0.76801 D76 0.57380 -0.00033 0.00000 -0.01475 -0.01425 0.55955 D77 1.28954 0.00068 0.00000 -0.01209 -0.01240 1.27714 D78 -1.57257 -0.00004 0.00000 -0.05768 -0.05773 -1.63030 D79 2.59347 -0.00008 0.00000 -0.06453 -0.06472 2.52875 D80 0.50196 -0.00030 0.00000 -0.04820 -0.04832 0.45364 D81 1.53587 -0.00015 0.00000 0.03351 0.03357 1.56944 D82 -2.61221 -0.00084 0.00000 0.02376 0.02392 -2.58829 D83 -0.53837 0.00056 0.00000 0.03849 0.03825 -0.50012 D84 -2.24578 -0.00150 0.00000 0.04169 0.04238 -2.20340 D85 2.15190 -0.00085 0.00000 0.04295 0.04325 2.19515 D86 -0.27127 0.00015 0.00000 0.04144 0.04168 -0.22959 D87 2.37675 0.00165 0.00000 -0.01187 -0.01207 2.36468 D88 0.36109 0.00006 0.00000 -0.00924 -0.00926 0.35182 D89 -2.02905 0.00087 0.00000 -0.00726 -0.00734 -2.03640 D90 -0.09329 -0.00055 0.00000 -0.03439 -0.03444 -0.12773 D91 1.92590 0.00183 0.00000 -0.02899 -0.02918 1.89672 D92 -2.03509 0.00060 0.00000 -0.03297 -0.03309 -2.06819 D93 -2.07476 -0.00251 0.00000 -0.02650 -0.02639 -2.10115 D94 -0.05557 -0.00012 0.00000 -0.02110 -0.02113 -0.07670 D95 2.26662 -0.00135 0.00000 -0.02508 -0.02505 2.24157 D96 1.85183 -0.00101 0.00000 -0.02708 -0.02700 1.82483 D97 -2.41217 0.00137 0.00000 -0.02168 -0.02174 -2.43391 D98 -0.08997 0.00015 0.00000 -0.02567 -0.02566 -0.11563 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.164638 0.001800 NO RMS Displacement 0.028964 0.001200 NO Predicted change in Energy=-1.846825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399178 0.097036 -0.047078 2 6 0 0.403706 1.468861 0.007407 3 6 0 -0.577211 2.106185 0.830670 4 6 0 -0.547874 -0.588581 0.777995 5 1 0 0.984208 -0.440113 -0.790482 6 1 0 0.997427 2.055686 -0.690602 7 1 0 -0.650719 3.192178 0.786910 8 1 0 -0.610554 -1.672041 0.687070 9 6 0 -0.702406 -0.041037 2.189228 10 1 0 -1.517880 -0.542418 2.712220 11 1 0 0.219132 -0.289088 2.733904 12 6 0 -0.911406 1.497781 2.183138 13 1 0 -0.287185 1.964178 2.956557 14 1 0 -1.950453 1.757999 2.430264 15 6 0 -4.266607 0.886330 0.883635 16 1 0 -5.060864 0.820368 0.118647 17 1 0 -4.704075 0.984998 1.879369 18 8 0 -3.430141 1.995147 0.594046 19 8 0 -3.442493 -0.264583 0.842886 20 6 0 -2.372566 1.491756 -0.168313 21 1 0 -2.221866 1.999177 -1.114984 22 6 0 -2.413351 0.047368 -0.067253 23 1 0 -2.400354 -0.584240 -0.951230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372914 0.000000 3 C 2.400095 1.430434 0.000000 4 C 1.430987 2.394238 2.695440 0.000000 5 H 1.087860 2.148904 3.398499 2.197599 0.000000 6 H 2.146703 1.088157 2.190046 3.396598 2.497832 7 H 3.373089 2.165470 1.089357 3.782168 4.284238 8 H 2.165217 3.369856 3.781101 1.089074 2.498814 9 C 2.496722 2.874651 2.543996 1.521599 3.447116 10 H 3.420196 3.879916 3.382334 2.164317 4.305791 11 H 2.813427 3.249344 3.161297 2.122163 3.609633 12 C 2.941698 2.542472 1.520201 2.541552 4.023830 13 H 3.602657 3.069227 2.150273 3.366106 4.630049 14 H 3.796944 3.390560 2.136756 3.194316 4.880280 15 C 4.822734 4.787373 3.886193 4.001936 5.668613 16 H 5.510239 5.504038 4.718416 4.773568 6.241652 17 H 5.526561 5.461483 4.403162 4.578557 6.443261 18 O 4.321753 3.914014 2.864879 3.875170 5.228182 19 O 3.959955 4.300709 3.718942 2.913418 4.721693 20 C 3.105238 2.781921 2.144479 2.924517 3.922645 21 H 3.410049 2.904243 2.549885 3.616920 4.041577 22 C 2.813040 3.156268 2.901104 2.144499 3.507721 23 H 3.019769 3.605130 3.706400 2.534150 3.391441 6 7 8 9 10 6 H 0.000000 7 H 2.488180 0.000000 8 H 4.287136 4.865410 0.000000 9 C 3.947037 3.524606 2.219255 0.000000 10 H 4.965492 4.290221 2.490085 1.090826 0.000000 11 H 4.222671 4.082480 2.605853 1.098833 1.755522 12 C 3.494751 2.210971 3.518026 1.552958 2.193205 13 H 3.867863 2.519426 4.298515 2.186799 2.803094 14 H 4.303303 2.539053 4.074215 2.202782 2.357655 15 C 5.617443 4.289632 4.466612 3.907443 3.597296 16 H 6.235686 5.051875 5.132296 4.901579 4.597449 17 H 6.344939 4.742869 5.023779 4.142719 3.630218 18 O 4.610569 3.032370 4.626769 3.759147 3.818721 19 O 5.239096 4.443685 3.166243 3.061158 2.697357 20 C 3.456538 2.601661 3.721018 3.270610 3.628473 21 H 3.247636 2.740248 4.395631 4.170018 4.647880 22 C 4.006908 3.704902 2.602969 2.833171 2.979125 23 H 4.310691 4.510398 2.659083 3.611174 3.768470 11 12 13 14 15 11 H 0.000000 12 C 2.185031 0.000000 13 H 2.320159 1.097887 0.000000 14 H 2.998310 1.099274 1.756689 0.000000 15 C 4.992690 3.649651 4.614603 2.918293 0.000000 16 H 5.995734 4.683910 5.670101 3.987152 1.104718 17 H 5.156695 3.839214 4.650597 2.912636 1.092063 18 O 4.807693 3.019373 3.931996 2.370107 1.418807 19 O 4.121171 3.362827 4.403516 2.972673 1.416129 20 C 4.279155 2.768455 3.786398 2.646066 2.249561 21 H 5.099860 3.584176 4.507956 3.563792 3.068204 22 C 3.858711 3.069821 4.163913 3.062372 2.245574 23 H 4.530898 4.046732 5.121593 4.137993 3.002033 16 17 18 19 20 16 H 0.000000 17 H 1.804036 0.000000 18 O 2.065276 2.072526 0.000000 19 O 2.078645 2.056049 2.273423 0.000000 20 C 2.785687 3.144160 1.397518 2.291723 0.000000 21 H 3.312302 4.019462 2.093019 3.232305 1.084608 22 C 2.764311 3.148954 2.294564 1.408830 1.448494 23 H 3.193098 3.972648 3.178297 2.099306 2.218894 21 22 23 21 H 0.000000 22 C 2.223503 0.000000 23 H 2.594748 1.086513 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102893 -0.437424 -0.922219 2 6 0 2.035904 0.904891 -0.641869 3 6 0 1.037302 1.343169 0.283792 4 6 0 1.208020 -1.300467 -0.213641 5 1 0 2.702333 -0.811956 -1.749162 6 1 0 2.585444 1.630305 -1.238414 7 1 0 0.905771 2.415855 0.420697 8 1 0 1.201075 -2.355993 -0.481784 9 6 0 1.049593 -1.001885 1.269940 10 1 0 0.271056 -1.626554 1.709906 11 1 0 1.992373 -1.285096 1.758193 12 6 0 0.759521 0.503113 1.519978 13 1 0 1.371722 0.869537 2.354423 14 1 0 -0.287320 0.661584 1.815636 15 6 0 -2.581003 -0.069824 0.166243 16 1 0 -3.383981 -0.052621 -0.592264 17 1 0 -3.005515 -0.160520 1.168323 18 8 0 -1.809495 1.115830 0.056644 19 8 0 -1.698085 -1.151260 -0.071194 20 6 0 -0.740359 0.803652 -0.787484 21 1 0 -0.633326 1.467407 -1.638571 22 6 0 -0.703005 -0.637709 -0.926110 23 1 0 -0.672191 -1.113604 -1.902370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9682300 1.0144277 0.9447149 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1581727884 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= 9.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.014939 0.002649 -0.003113 Ang= -1.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494945369 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0097 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 -0.000134243 0.000146319 -0.000281100 2 6 0.000221666 0.000029448 0.000151460 3 6 -0.023465358 -0.007862591 -0.013022635 4 6 -0.025529452 0.008258458 -0.011035708 5 1 -0.000030720 -0.000001159 -0.000020904 6 1 0.000012681 0.000024469 0.000030381 7 1 -0.000023648 -0.000033317 -0.000223744 8 1 0.000232491 -0.000027782 0.000179451 9 6 0.000982818 0.001259544 -0.000561456 10 1 -0.002573461 -0.000800946 -0.000075750 11 1 -0.000230858 0.000183555 0.000430771 12 6 -0.001282959 0.000125689 0.000414528 13 1 0.000383578 -0.000224087 -0.000244028 14 1 0.002389998 -0.000192898 0.000285093 15 6 0.000188289 -0.002291572 -0.000349832 16 1 -0.000295664 -0.000638882 0.000308601 17 1 0.001098553 0.001330787 0.000884793 18 8 -0.001105405 0.002162288 0.000806089 19 8 0.000151692 0.000701076 -0.002380445 20 6 0.022670091 0.007289555 0.012918612 21 1 -0.000177122 -0.000014184 -0.000120773 22 6 0.026144982 -0.009588246 0.012000062 23 1 0.000372050 0.000164475 -0.000093469 ------------------------------------------------------------------- Cartesian Forces: Max 0.026144982 RMS 0.006935108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026048429 RMS 0.002846581 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00040 0.00136 0.00290 0.00613 0.01326 Eigenvalues --- 0.01358 0.01427 0.01450 0.01584 0.01810 Eigenvalues --- 0.02127 0.02192 0.02288 0.02326 0.02565 Eigenvalues --- 0.03174 0.03279 0.03565 0.03667 0.04233 Eigenvalues --- 0.04525 0.04774 0.05013 0.05171 0.05245 Eigenvalues --- 0.05389 0.06086 0.06188 0.07585 0.08333 Eigenvalues --- 0.08748 0.09380 0.10790 0.11760 0.11931 Eigenvalues --- 0.12430 0.14972 0.15855 0.16172 0.18123 Eigenvalues --- 0.22307 0.23609 0.24872 0.25802 0.27042 Eigenvalues --- 0.27268 0.29272 0.30362 0.30902 0.31326 Eigenvalues --- 0.32872 0.33716 0.35161 0.35171 0.36028 Eigenvalues --- 0.36121 0.38800 0.38920 0.40393 0.40595 Eigenvalues --- 0.427241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A32 D66 D61 D64 1 0.65457 -0.17615 -0.13971 0.13860 0.13759 D60 D63 A25 D82 D59 1 0.13511 0.13409 0.13170 -0.12228 0.11773 RFO step: Lambda0=1.665890346D-05 Lambda=-1.25707114D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.02201144 RMS(Int)= 0.00222869 Iteration 2 RMS(Cart)= 0.00202617 RMS(Int)= 0.00029930 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00029929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029929 Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00001492 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00001766 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001812 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59443 -0.00186 0.00000 -0.00028 -0.00017 2.59426 R2 2.70417 -0.00051 0.00000 -0.00063 -0.00054 2.70364 R3 2.05576 0.00000 0.00000 0.00007 0.00007 2.05583 R4 2.70313 -0.00104 0.00000 -0.00007 -0.00007 2.70306 R5 2.05632 0.00000 0.00000 -0.00006 -0.00006 2.05626 R6 2.05859 -0.00002 0.00000 -0.00007 -0.00007 2.05851 R7 2.87276 -0.00012 0.00000 0.00369 0.00327 2.87603 R8 4.05248 -0.02469 0.00000 0.00000 0.00000 4.05247 R9 2.05805 0.00000 0.00000 0.00007 0.00007 2.05812 R10 2.87541 0.00009 0.00000 -0.00095 -0.00070 2.87471 R11 4.05252 -0.02605 0.00000 0.00000 0.00000 4.05252 R12 2.06136 0.00055 0.00000 0.00731 0.00676 2.06813 R13 2.07649 -0.00002 0.00000 -0.00020 -0.00020 2.07630 R14 2.93467 -0.00041 0.00000 -0.00070 -0.00108 2.93358 R15 6.86012 -0.00360 0.00000 -0.23024 -0.23031 6.62980 R16 2.07470 -0.00005 0.00000 -0.00007 -0.00007 2.07463 R17 2.07733 -0.00352 0.00000 -0.00574 -0.00576 2.07157 R18 5.50408 -0.00174 0.00000 -0.16711 -0.16699 5.33710 R19 2.08761 0.00004 0.00000 -0.00065 -0.00065 2.08696 R20 2.06370 0.00148 0.00000 -0.00211 -0.00194 2.06176 R21 2.68116 0.00137 0.00000 0.00271 0.00279 2.68395 R22 2.67610 0.00121 0.00000 -0.00387 -0.00391 2.67218 R23 2.64093 0.00241 0.00000 0.00250 0.00246 2.64338 R24 2.66230 0.00046 0.00000 -0.00924 -0.00888 2.65343 R25 2.04961 0.00007 0.00000 0.00015 0.00015 2.04977 R26 2.73726 0.00317 0.00000 -0.00111 -0.00107 2.73619 R27 2.05321 -0.00002 0.00000 -0.00058 -0.00058 2.05263 A1 2.04659 -0.00003 0.00000 0.00133 0.00134 2.04792 A2 2.11615 -0.00004 0.00000 -0.00047 -0.00046 2.11569 A3 2.10988 0.00002 0.00000 -0.00106 -0.00107 2.10881 A4 2.05530 -0.00049 0.00000 -0.00023 -0.00032 2.05498 A5 2.11204 0.00020 0.00000 0.00026 0.00028 2.11232 A6 2.09794 0.00022 0.00000 0.00019 0.00026 2.09820 A7 2.05706 -0.00033 0.00000 -0.00017 -0.00016 2.05690 A8 2.07655 0.00037 0.00000 -0.00502 -0.00498 2.07157 A9 1.75010 -0.00160 0.00000 0.00519 0.00522 1.75532 A10 2.00411 -0.00027 0.00000 0.00069 0.00065 2.00476 A11 1.78281 0.00068 0.00000 -0.00101 -0.00091 1.78190 A12 1.68678 0.00143 0.00000 0.00364 0.00345 1.69023 A13 2.05624 -0.00042 0.00000 0.00030 0.00032 2.05657 A14 2.01480 0.00044 0.00000 0.00691 0.00666 2.02146 A15 1.77866 -0.00160 0.00000 -0.00358 -0.00336 1.77529 A16 2.01482 -0.00032 0.00000 -0.00199 -0.00181 2.01301 A17 1.78447 0.00062 0.00000 0.00284 0.00267 1.78714 A18 1.74213 0.00150 0.00000 -0.00745 -0.00746 1.73467 A19 1.93392 -0.00032 0.00000 -0.00105 -0.00086 1.93305 A20 1.86850 0.00079 0.00000 0.00182 0.00193 1.87044 A21 1.94615 -0.00114 0.00000 -0.00053 -0.00059 1.94556 A22 1.86037 -0.00052 0.00000 -0.00059 -0.00055 1.85982 A23 1.93555 0.00093 0.00000 0.00123 0.00093 1.93648 A24 1.91612 0.00028 0.00000 -0.00087 -0.00084 1.91528 A25 1.93131 -0.00162 0.00000 0.01598 0.01541 1.94672 A26 1.95031 -0.00011 0.00000 0.00456 0.00457 1.95488 A27 1.90893 0.00036 0.00000 -0.00151 -0.00149 1.90744 A28 1.88921 -0.00101 0.00000 -0.00040 -0.00049 1.88872 A29 1.91948 0.00029 0.00000 -0.00170 -0.00169 1.91780 A30 1.94002 0.00063 0.00000 -0.00243 -0.00253 1.93748 A31 1.85301 -0.00019 0.00000 0.00130 0.00147 1.85449 A32 2.47878 -0.00103 0.00000 -0.00699 -0.00776 2.47102 A33 1.92706 -0.00069 0.00000 0.00249 0.00244 1.92950 A34 1.90625 0.00060 0.00000 0.01118 0.01065 1.91690 A35 1.92831 -0.00018 0.00000 -0.00854 -0.00787 1.92044 A36 1.93014 -0.00064 0.00000 -0.03065 -0.02986 1.90028 A37 1.91006 0.00181 0.00000 0.01857 0.01826 1.92831 A38 1.86104 -0.00091 0.00000 0.00677 0.00625 1.86729 A39 0.70518 0.00068 0.00000 0.02530 0.02595 0.73112 A40 1.38938 -0.00258 0.00000 0.03909 0.03835 1.42773 A41 1.38749 -0.00257 0.00000 0.05795 0.05791 1.44540 A42 1.85041 0.00032 0.00000 0.00473 0.00412 1.85453 A43 1.83770 0.00198 0.00000 0.01867 0.01782 1.85552 A44 1.85066 0.00137 0.00000 0.00153 0.00154 1.85221 A45 1.72767 -0.00113 0.00000 0.00483 0.00456 1.73223 A46 1.85123 0.00073 0.00000 -0.00734 -0.00701 1.84423 A47 1.99628 -0.00057 0.00000 -0.00409 -0.00385 1.99243 A48 1.87530 -0.00005 0.00000 0.00672 0.00640 1.88169 A49 2.13095 0.00000 0.00000 -0.00208 -0.00202 2.12894 A50 1.89142 0.00193 0.00000 -0.00728 -0.00693 1.88449 A51 1.87414 0.00132 0.00000 0.00913 0.00874 1.88288 A52 1.70912 -0.00157 0.00000 0.00188 0.00213 1.71124 A53 1.86130 -0.00127 0.00000 -0.00138 -0.00143 1.85987 A54 1.98845 -0.00028 0.00000 -0.00075 -0.00090 1.98755 A55 2.12066 0.00040 0.00000 -0.00143 -0.00141 2.11925 D1 -0.05211 -0.00004 0.00000 0.00167 0.00176 -0.05036 D2 -2.99186 0.00031 0.00000 0.00041 0.00050 -2.99137 D3 2.93510 -0.00037 0.00000 0.00019 0.00027 2.93536 D4 -0.00465 -0.00002 0.00000 -0.00106 -0.00099 -0.00564 D5 3.06354 -0.00042 0.00000 -0.00321 -0.00321 3.06033 D6 -0.74001 -0.00096 0.00000 0.00371 0.00378 -0.73623 D7 1.12845 0.00004 0.00000 -0.00446 -0.00441 1.12404 D8 0.07574 -0.00009 0.00000 -0.00179 -0.00178 0.07396 D9 2.55538 -0.00063 0.00000 0.00513 0.00520 2.56058 D10 -1.85935 0.00038 0.00000 -0.00304 -0.00298 -1.86233 D11 -3.02087 0.00039 0.00000 -0.00455 -0.00453 -3.02540 D12 0.70223 0.00091 0.00000 0.00334 0.00328 0.70551 D13 -1.10560 0.00007 0.00000 -0.00257 -0.00239 -1.10799 D14 -0.07942 0.00004 0.00000 -0.00330 -0.00328 -0.08269 D15 -2.63950 0.00056 0.00000 0.00459 0.00453 -2.63497 D16 1.83585 -0.00028 0.00000 -0.00132 -0.00114 1.83471 D17 -0.50532 -0.00091 0.00000 -0.01942 -0.01941 -0.52474 D18 1.62427 -0.00036 0.00000 -0.01957 -0.01955 1.60473 D19 -2.64724 -0.00094 0.00000 -0.01905 -0.01885 -2.66609 D20 -3.08233 -0.00038 0.00000 -0.01156 -0.01164 -3.09397 D21 -0.95274 0.00017 0.00000 -0.01171 -0.01178 -0.96451 D22 1.05894 -0.00041 0.00000 -0.01118 -0.01108 1.04786 D23 1.33863 -0.00182 0.00000 -0.01248 -0.01257 1.32605 D24 -2.81496 -0.00127 0.00000 -0.01264 -0.01271 -2.82767 D25 -0.80329 -0.00185 0.00000 -0.01211 -0.01202 -0.81530 D26 3.08413 0.00110 0.00000 -0.00415 -0.00437 3.07976 D27 -1.12730 0.00047 0.00000 -0.00610 -0.00616 -1.13346 D28 1.09371 0.00023 0.00000 -0.00918 -0.00917 1.08454 D29 -1.07575 0.00039 0.00000 -0.00279 -0.00294 -1.07869 D30 0.99601 -0.00024 0.00000 -0.00474 -0.00474 0.99128 D31 -3.06617 -0.00048 0.00000 -0.00782 -0.00774 -3.07391 D32 0.97021 0.00070 0.00000 -0.00121 -0.00144 0.96877 D33 3.04197 0.00007 0.00000 -0.00316 -0.00324 3.03873 D34 -1.02021 -0.00017 0.00000 -0.00623 -0.00624 -1.02645 D35 3.02932 0.00066 0.00000 -0.02058 -0.02082 3.00850 D36 -1.23181 0.00032 0.00000 -0.02081 -0.02082 -1.25263 D37 0.86428 0.00050 0.00000 -0.02102 -0.02097 0.84331 D38 -0.75831 0.00008 0.00000 -0.01305 -0.01329 -0.77160 D39 1.26374 -0.00026 0.00000 -0.01327 -0.01329 1.25045 D40 -2.92335 -0.00007 0.00000 -0.01349 -0.01344 -2.93679 D41 1.13887 0.00153 0.00000 -0.01463 -0.01497 1.12390 D42 -3.12226 0.00119 0.00000 -0.01485 -0.01497 -3.13723 D43 -1.02617 0.00138 0.00000 -0.01507 -0.01512 -1.04129 D44 -2.87987 -0.00118 0.00000 -0.00573 -0.00570 -2.88557 D45 -0.87541 -0.00103 0.00000 -0.00631 -0.00640 -0.88181 D46 1.33443 -0.00081 0.00000 -0.00328 -0.00332 1.33111 D47 1.26951 -0.00034 0.00000 -0.00576 -0.00577 1.26374 D48 -3.00921 -0.00018 0.00000 -0.00634 -0.00647 -3.01568 D49 -0.79938 0.00003 0.00000 -0.00332 -0.00339 -0.80276 D50 -0.80611 -0.00071 0.00000 -0.00197 -0.00212 -0.80822 D51 1.19836 -0.00055 0.00000 -0.00254 -0.00282 1.19554 D52 -2.87500 -0.00034 0.00000 0.00048 0.00027 -2.87473 D53 -1.45906 0.00107 0.00000 -0.03037 -0.03021 -1.48927 D54 2.79703 0.00059 0.00000 -0.03165 -0.03175 2.76528 D55 0.71202 0.00005 0.00000 -0.03092 -0.03092 0.68110 D56 -0.24071 0.00031 0.00000 0.02705 0.02694 -0.21378 D57 -2.36423 -0.00028 0.00000 0.02707 0.02693 -2.33730 D58 1.87195 -0.00061 0.00000 0.02800 0.02770 1.89965 D59 -2.40483 0.00086 0.00000 0.02790 0.02780 -2.37703 D60 1.75484 0.00028 0.00000 0.02792 0.02779 1.78263 D61 -0.29216 -0.00006 0.00000 0.02885 0.02856 -0.26360 D62 1.82710 0.00077 0.00000 0.02842 0.02843 1.85553 D63 -0.29642 0.00018 0.00000 0.02844 0.02842 -0.26800 D64 -2.34342 -0.00015 0.00000 0.02937 0.02919 -2.31423 D65 -0.68563 0.00038 0.00000 0.02386 0.02359 -0.66204 D66 0.81469 -0.00067 0.00000 0.06536 0.06542 0.88011 D67 1.39711 -0.00042 0.00000 0.02703 0.02677 1.42387 D68 -0.75106 -0.00001 0.00000 0.02316 0.02302 -0.72804 D69 -2.83813 -0.00060 0.00000 0.02576 0.02555 -2.81258 D70 0.80179 0.00011 0.00000 -0.02536 -0.02532 0.77648 D71 -0.70366 0.00116 0.00000 -0.01555 -0.01591 -0.71957 D72 2.68576 -0.00082 0.00000 -0.01778 -0.01890 2.66686 D73 -2.87983 0.00022 0.00000 0.00134 0.00138 -2.87845 D74 -1.48560 -0.00095 0.00000 -0.02233 -0.02347 -1.50908 D75 -0.76801 0.00009 0.00000 -0.00320 -0.00320 -0.77120 D76 0.55955 -0.00135 0.00000 -0.02094 -0.02280 0.53675 D77 1.27714 -0.00030 0.00000 -0.00181 -0.00252 1.27462 D78 -1.63030 0.00015 0.00000 -0.06099 -0.06103 -1.69132 D79 2.52875 0.00103 0.00000 -0.05177 -0.05187 2.47689 D80 0.45364 -0.00026 0.00000 -0.06127 -0.06099 0.39265 D81 1.56944 0.00001 0.00000 0.07249 0.07230 1.64174 D82 -2.58829 0.00023 0.00000 0.08230 0.08227 -2.50602 D83 -0.50012 -0.00008 0.00000 0.05976 0.06017 -0.43994 D84 -2.20340 -0.00169 0.00000 0.03886 0.03846 -2.16494 D85 2.19515 -0.00087 0.00000 0.03409 0.03392 2.22906 D86 -0.22959 -0.00025 0.00000 0.03421 0.03405 -0.19554 D87 2.36468 0.00170 0.00000 -0.03191 -0.03269 2.33199 D88 0.35182 -0.00012 0.00000 -0.03826 -0.03873 0.31310 D89 -2.03640 0.00079 0.00000 -0.03420 -0.03454 -2.07093 D90 -0.12773 0.00003 0.00000 0.00982 0.00989 -0.11783 D91 1.89672 0.00227 0.00000 0.00517 0.00541 1.90214 D92 -2.06819 0.00082 0.00000 0.00109 0.00109 -2.06710 D93 -2.10115 -0.00185 0.00000 0.00849 0.00856 -2.09259 D94 -0.07670 0.00039 0.00000 0.00383 0.00408 -0.07262 D95 2.24157 -0.00106 0.00000 -0.00025 -0.00024 2.24133 D96 1.82483 -0.00087 0.00000 0.00916 0.00919 1.83402 D97 -2.43391 0.00136 0.00000 0.00450 0.00471 -2.42920 D98 -0.11563 -0.00009 0.00000 0.00043 0.00039 -0.11524 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.153076 0.001800 NO RMS Displacement 0.022862 0.001200 NO Predicted change in Energy=-6.074066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406578 0.098659 -0.038921 2 6 0 0.406633 1.470585 0.010772 3 6 0 -0.583383 2.107458 0.823362 4 6 0 -0.546221 -0.588339 0.777853 5 1 0 0.999972 -0.438949 -0.775386 6 1 0 1.005451 2.056933 -0.683225 7 1 0 -0.656933 3.193365 0.778506 8 1 0 -0.606158 -1.672011 0.687151 9 6 0 -0.728228 -0.041846 2.185816 10 1 0 -1.564328 -0.537230 2.689058 11 1 0 0.176369 -0.300168 2.753427 12 6 0 -0.919601 1.498674 2.177103 13 1 0 -0.287362 1.957807 2.948299 14 1 0 -1.952507 1.767823 2.426856 15 6 0 -4.250849 0.877452 0.903395 16 1 0 -5.090572 0.801934 0.190093 17 1 0 -4.623071 1.000159 1.921605 18 8 0 -3.437578 1.994190 0.573713 19 8 0 -3.431944 -0.271642 0.810995 20 6 0 -2.373972 1.493779 -0.184591 21 1 0 -2.224884 2.003219 -1.130527 22 6 0 -2.401827 0.049376 -0.087556 23 1 0 -2.379942 -0.578280 -0.973792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372826 0.000000 3 C 2.399756 1.430399 0.000000 4 C 1.430704 2.394893 2.696438 0.000000 5 H 1.087897 2.148585 3.398117 2.196721 0.000000 6 H 2.146768 1.088126 2.190148 3.397043 2.497589 7 H 3.372899 2.165308 1.089318 3.783324 4.284112 8 H 2.165199 3.370333 3.781991 1.089111 2.497821 9 C 2.501396 2.882043 2.548876 1.521230 3.451533 10 H 3.425010 3.884485 3.381930 2.166070 4.311342 11 H 2.830064 3.272727 3.177898 2.123222 3.626307 12 C 2.937610 2.540211 1.521932 2.540263 4.019494 13 H 3.586288 3.057462 2.150669 3.355697 4.611669 14 H 3.798874 3.389890 2.135661 3.201305 4.882758 15 C 4.815196 4.779197 3.869061 3.986047 5.667658 16 H 5.546684 5.540624 4.734995 4.788470 6.290204 17 H 5.473001 5.400972 4.330281 4.522411 6.400266 18 O 4.329653 3.920334 2.867331 3.882148 5.237565 19 O 3.948890 4.290732 3.711411 2.903238 4.710253 20 C 3.114328 2.787555 2.144477 2.932948 3.932934 21 H 3.426886 2.917387 2.554031 3.629876 4.060790 22 C 2.809259 3.149119 2.893478 2.144501 3.504827 23 H 3.016111 3.596139 3.697375 2.535921 3.388599 6 7 8 9 10 6 H 0.000000 7 H 2.488303 0.000000 8 H 4.287218 4.866498 0.000000 9 C 3.954986 3.528767 2.217732 0.000000 10 H 4.970487 4.288463 2.492679 1.094405 0.000000 11 H 4.248985 4.098716 2.600730 1.098729 1.757944 12 C 3.492700 2.212927 3.517306 1.552386 2.196059 13 H 3.856054 2.524121 4.288356 2.185030 2.814793 14 H 4.301825 2.535299 4.083098 2.198150 2.352170 15 C 5.615802 4.277299 4.453122 3.859868 3.522402 16 H 6.284839 5.071718 5.145623 4.870824 4.524664 17 H 6.291436 4.674086 4.979956 4.040469 3.508341 18 O 4.617828 3.035119 4.633663 3.752985 3.793657 19 O 5.229286 4.439370 3.156175 3.041878 2.661888 20 C 3.462120 2.600840 3.729253 3.268860 3.610869 21 H 3.261599 2.742138 4.408123 4.173776 4.634592 22 C 3.999331 3.698565 2.605335 2.824443 2.958902 23 H 4.299961 4.501623 2.664825 3.605419 3.752783 11 12 13 14 15 11 H 0.000000 12 C 2.183834 0.000000 13 H 2.313325 1.097850 0.000000 14 H 2.985857 1.096226 1.755193 0.000000 15 C 4.940614 3.620147 4.588903 2.897598 0.000000 16 H 5.960367 4.672328 5.658142 3.972846 1.104372 17 H 5.041567 3.745595 4.557364 2.824270 1.091035 18 O 4.803732 3.025988 3.945104 2.385544 1.420283 19 O 4.098021 3.363351 4.407596 2.993185 1.414058 20 C 4.284207 2.773592 3.792659 2.659397 2.255270 21 H 5.114362 3.591482 4.515847 3.575553 3.083622 22 C 3.852332 3.070202 4.162870 3.078510 2.255345 23 H 4.528160 4.046538 5.117951 4.153470 3.023786 16 17 18 19 20 16 H 0.000000 17 H 1.804435 0.000000 18 O 2.073892 2.051903 0.000000 19 O 2.071022 2.066329 2.278229 0.000000 20 C 2.828242 3.120604 1.398819 2.286309 0.000000 21 H 3.376283 4.009107 2.091684 3.225135 1.084690 22 C 2.805848 3.142395 2.300512 1.404132 1.447927 23 H 3.256859 3.988285 3.182917 2.094325 2.217274 21 22 23 21 H 0.000000 22 C 2.221846 0.000000 23 H 2.590897 1.086206 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110655 -0.435624 -0.907948 2 6 0 2.039696 0.906563 -0.628394 3 6 0 1.031470 1.343560 0.287332 4 6 0 1.208989 -1.300499 -0.210879 5 1 0 2.718940 -0.809243 -1.728872 6 1 0 2.595248 1.632534 -1.218603 7 1 0 0.900408 2.416014 0.426186 8 1 0 1.204373 -2.355328 -0.481948 9 6 0 1.022280 -1.008144 1.270272 10 1 0 0.221837 -1.625558 1.689575 11 1 0 1.948566 -1.308200 1.779356 12 6 0 0.750372 0.499358 1.522072 13 1 0 1.370559 0.856645 2.354531 14 1 0 -0.290872 0.666259 1.821516 15 6 0 -2.564688 -0.080313 0.187972 16 1 0 -3.411161 -0.080963 -0.521337 17 1 0 -2.925676 -0.150238 1.215180 18 8 0 -1.816666 1.118454 0.044358 19 8 0 -1.688395 -1.151409 -0.102587 20 6 0 -0.741195 0.810708 -0.795492 21 1 0 -0.634896 1.478661 -1.643484 22 6 0 -0.691736 -0.628900 -0.942374 23 1 0 -0.651895 -1.097206 -1.921633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9637785 1.0180323 0.9478131 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.4156350805 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= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001823 0.001945 -0.000149 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495405959 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0097 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 0.000157821 0.000077861 0.000071504 2 6 0.000084324 0.000355634 -0.000009451 3 6 -0.022882954 -0.008438526 -0.012660307 4 6 -0.025738697 0.008480220 -0.011550269 5 1 0.000016095 -0.000021713 0.000042493 6 1 -0.000006232 -0.000006737 -0.000047760 7 1 -0.000037988 -0.000040876 -0.000017660 8 1 0.000158464 -0.000034014 0.000014080 9 6 0.000406891 0.000142388 -0.000043944 10 1 -0.000768333 0.000177232 -0.001274120 11 1 -0.000237584 0.000002959 0.000430144 12 6 -0.000278475 0.000637975 -0.000271428 13 1 0.000218024 0.000028723 -0.000280501 14 1 0.000642141 0.000577772 0.000825265 15 6 0.000051986 0.000891670 -0.000857911 16 1 -0.000303741 0.000555616 0.000162561 17 1 -0.000180379 -0.001821717 0.001724203 18 8 0.000998757 -0.000473155 -0.001723871 19 8 -0.000946140 -0.001487700 0.001139266 20 6 0.023351397 0.008442067 0.012831392 21 1 0.000091882 0.000059475 0.000056208 22 6 0.024742837 -0.008133984 0.011627680 23 1 0.000459902 0.000028831 -0.000187571 ------------------------------------------------------------------- Cartesian Forces: Max 0.025738697 RMS 0.006852311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026107547 RMS 0.002839084 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00179 0.00131 0.00287 0.00626 0.01326 Eigenvalues --- 0.01358 0.01431 0.01453 0.01601 0.01813 Eigenvalues --- 0.02134 0.02196 0.02300 0.02333 0.02572 Eigenvalues --- 0.03214 0.03283 0.03570 0.03729 0.04246 Eigenvalues --- 0.04530 0.04874 0.05040 0.05204 0.05249 Eigenvalues --- 0.05450 0.06094 0.06230 0.07640 0.08344 Eigenvalues --- 0.08762 0.09389 0.10820 0.11762 0.11949 Eigenvalues --- 0.12454 0.15115 0.15917 0.16269 0.18228 Eigenvalues --- 0.22430 0.23677 0.25017 0.25867 0.27223 Eigenvalues --- 0.27403 0.29365 0.30366 0.30920 0.31450 Eigenvalues --- 0.32924 0.33746 0.35161 0.35172 0.36029 Eigenvalues --- 0.36121 0.38801 0.38921 0.40422 0.40605 Eigenvalues --- 0.427381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D61 D60 A25 D64 1 0.65324 -0.17037 -0.16586 -0.16364 -0.16134 D63 D59 D62 D71 D58 1 -0.15684 -0.15262 -0.14359 0.14071 -0.12812 RFO step: Lambda0=9.504132108D-04 Lambda=-1.62685565D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.01986635 RMS(Int)= 0.00527329 Iteration 2 RMS(Cart)= 0.00457887 RMS(Int)= 0.00025292 Iteration 3 RMS(Cart)= 0.00001077 RMS(Int)= 0.00025270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025270 Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00001162 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59426 -0.00177 0.00000 -0.00071 -0.00064 2.59362 R2 2.70364 -0.00053 0.00000 0.00217 0.00221 2.70585 R3 2.05583 -0.00001 0.00000 -0.00001 -0.00001 2.05582 R4 2.70306 -0.00110 0.00000 0.00134 0.00137 2.70443 R5 2.05626 0.00002 0.00000 0.00002 0.00002 2.05628 R6 2.05851 -0.00004 0.00000 -0.00021 -0.00021 2.05830 R7 2.87603 -0.00029 0.00000 0.00148 0.00157 2.87760 R8 4.05247 -0.02467 0.00000 0.00000 0.00000 4.05248 R9 2.05812 0.00002 0.00000 -0.00018 -0.00018 2.05795 R10 2.87471 -0.00056 0.00000 0.00144 0.00153 2.87624 R11 4.05252 -0.02611 0.00000 0.00000 0.00000 4.05252 R12 2.06813 -0.00117 0.00000 0.00739 0.00739 2.07551 R13 2.07630 0.00003 0.00000 0.00036 0.00036 2.07666 R14 2.93358 0.00010 0.00000 0.00229 0.00230 2.93589 R15 6.62980 -0.00305 0.00000 0.28049 0.28022 6.91002 R16 2.07463 -0.00006 0.00000 0.00000 0.00000 2.07464 R17 2.07157 -0.00182 0.00000 -0.00292 -0.00261 2.06895 R18 5.33710 -0.00180 0.00000 0.05586 0.05632 5.39342 R19 2.08696 0.00009 0.00000 0.00013 0.00013 2.08710 R20 2.06176 0.00187 0.00000 -0.00011 -0.00029 2.06147 R21 2.68395 0.00160 0.00000 0.00415 0.00416 2.68811 R22 2.67218 0.00170 0.00000 -0.00376 -0.00397 2.66821 R23 2.64338 0.00047 0.00000 0.00101 0.00114 2.64453 R24 2.65343 0.00276 0.00000 -0.00041 -0.00072 2.65271 R25 2.04977 -0.00001 0.00000 0.00014 0.00014 2.04991 R26 2.73619 0.00299 0.00000 0.00281 0.00274 2.73893 R27 2.05263 0.00015 0.00000 0.00056 0.00056 2.05319 A1 2.04792 -0.00004 0.00000 -0.00019 -0.00026 2.04766 A2 2.11569 -0.00001 0.00000 0.00019 0.00021 2.11591 A3 2.10881 -0.00001 0.00000 0.00055 0.00059 2.10940 A4 2.05498 -0.00056 0.00000 -0.00006 -0.00015 2.05483 A5 2.11232 0.00016 0.00000 -0.00006 -0.00001 2.11231 A6 2.09820 0.00032 0.00000 -0.00039 -0.00037 2.09783 A7 2.05690 -0.00038 0.00000 0.00021 0.00026 2.05716 A8 2.07157 0.00063 0.00000 0.00027 0.00013 2.07170 A9 1.75532 -0.00172 0.00000 -0.00486 -0.00478 1.75054 A10 2.00476 -0.00043 0.00000 0.00010 0.00017 2.00493 A11 1.78190 0.00079 0.00000 -0.00046 -0.00051 1.78139 A12 1.69023 0.00134 0.00000 0.00450 0.00450 1.69473 A13 2.05657 -0.00040 0.00000 0.00007 0.00010 2.05666 A14 2.02146 0.00030 0.00000 -0.00805 -0.00804 2.01342 A15 1.77529 -0.00123 0.00000 -0.00489 -0.00492 1.77038 A16 2.01301 -0.00028 0.00000 0.00176 0.00170 2.01471 A17 1.78714 0.00048 0.00000 0.00118 0.00115 1.78829 A18 1.73467 0.00142 0.00000 0.01371 0.01373 1.74841 A19 1.93305 -0.00080 0.00000 0.00995 0.01076 1.94382 A20 1.87044 0.00068 0.00000 -0.00498 -0.00510 1.86534 A21 1.94556 -0.00081 0.00000 -0.00527 -0.00576 1.93980 A22 1.85982 -0.00045 0.00000 -0.00364 -0.00393 1.85589 A23 1.93648 0.00103 0.00000 0.00710 0.00678 1.94326 A24 1.91528 0.00037 0.00000 -0.00366 -0.00332 1.91195 A25 1.94672 -0.00097 0.00000 -0.06057 -0.06008 1.88663 A26 1.95488 -0.00061 0.00000 0.00006 0.00005 1.95493 A27 1.90744 0.00033 0.00000 0.00163 0.00169 1.90913 A28 1.88872 -0.00026 0.00000 -0.00207 -0.00261 1.88611 A29 1.91780 0.00061 0.00000 -0.00167 -0.00178 1.91601 A30 1.93748 0.00032 0.00000 0.00466 0.00499 1.94247 A31 1.85449 -0.00040 0.00000 -0.00278 -0.00248 1.85201 A32 2.47102 -0.00116 0.00000 0.03115 0.03015 2.50117 A33 1.92950 -0.00085 0.00000 0.00024 0.00038 1.92988 A34 1.91690 0.00005 0.00000 0.00084 0.00107 1.91797 A35 1.92044 0.00051 0.00000 -0.00345 -0.00357 1.91687 A36 1.90028 0.00152 0.00000 -0.00781 -0.00786 1.89242 A37 1.92831 0.00002 0.00000 0.01016 0.00998 1.93829 A38 1.86729 -0.00123 0.00000 -0.00006 -0.00007 1.86722 A39 0.73112 0.00066 0.00000 -0.02542 -0.02537 0.70575 A40 1.42773 -0.00288 0.00000 -0.02439 -0.02463 1.40310 A41 1.44540 -0.00308 0.00000 -0.02025 -0.02077 1.42463 A42 1.85453 0.00185 0.00000 -0.00814 -0.00843 1.84610 A43 1.85552 0.00065 0.00000 -0.00393 -0.00408 1.85144 A44 1.85221 0.00146 0.00000 0.00559 0.00566 1.85787 A45 1.73223 -0.00124 0.00000 0.00156 0.00170 1.73393 A46 1.84423 0.00111 0.00000 -0.00711 -0.00734 1.83689 A47 1.99243 -0.00039 0.00000 -0.00022 -0.00024 1.99219 A48 1.88169 -0.00077 0.00000 0.00238 0.00239 1.88408 A49 2.12894 0.00028 0.00000 -0.00187 -0.00186 2.12708 A50 1.88449 0.00174 0.00000 0.00856 0.00839 1.89288 A51 1.88288 0.00090 0.00000 0.00515 0.00524 1.88813 A52 1.71124 -0.00162 0.00000 -0.00281 -0.00280 1.70844 A53 1.85987 -0.00052 0.00000 -0.00389 -0.00395 1.85592 A54 1.98755 -0.00035 0.00000 0.00002 0.00006 1.98761 A55 2.11925 0.00022 0.00000 -0.00422 -0.00421 2.11504 D1 -0.05036 0.00005 0.00000 -0.00849 -0.00852 -0.05888 D2 -2.99137 0.00045 0.00000 -0.00554 -0.00557 -2.99694 D3 2.93536 -0.00033 0.00000 -0.00447 -0.00453 2.93084 D4 -0.00564 0.00007 0.00000 -0.00152 -0.00158 -0.00722 D5 3.06033 -0.00039 0.00000 0.00183 0.00174 3.06207 D6 -0.73623 -0.00107 0.00000 -0.00681 -0.00687 -0.74311 D7 1.12404 0.00000 0.00000 0.00353 0.00348 1.12752 D8 0.07396 -0.00002 0.00000 -0.00213 -0.00220 0.07176 D9 2.56058 -0.00069 0.00000 -0.01078 -0.01081 2.54977 D10 -1.86233 0.00037 0.00000 -0.00044 -0.00046 -1.86279 D11 -3.02540 0.00049 0.00000 0.00095 0.00091 -3.02449 D12 0.70551 0.00096 0.00000 -0.00010 -0.00014 0.70537 D13 -1.10799 0.00021 0.00000 -0.00257 -0.00260 -1.11059 D14 -0.08269 0.00008 0.00000 -0.00193 -0.00197 -0.08467 D15 -2.63497 0.00054 0.00000 -0.00299 -0.00302 -2.63799 D16 1.83471 -0.00020 0.00000 -0.00545 -0.00548 1.82923 D17 -0.52474 -0.00086 0.00000 0.02505 0.02508 -0.49966 D18 1.60473 -0.00026 0.00000 0.02411 0.02403 1.62876 D19 -2.66609 -0.00070 0.00000 0.02057 0.02057 -2.64552 D20 -3.09397 -0.00041 0.00000 0.02399 0.02403 -3.06995 D21 -0.96451 0.00019 0.00000 0.02305 0.02298 -0.94153 D22 1.04786 -0.00025 0.00000 0.01950 0.01952 1.06738 D23 1.32605 -0.00190 0.00000 0.02215 0.02221 1.34826 D24 -2.82767 -0.00129 0.00000 0.02121 0.02117 -2.80651 D25 -0.81530 -0.00173 0.00000 0.01766 0.01771 -0.79760 D26 3.07976 0.00101 0.00000 0.01840 0.01826 3.09803 D27 -1.13346 0.00057 0.00000 0.02072 0.02068 -1.11278 D28 1.08454 0.00075 0.00000 0.01641 0.01637 1.10091 D29 -1.07869 0.00025 0.00000 0.01668 0.01662 -1.06207 D30 0.99128 -0.00020 0.00000 0.01901 0.01904 1.01031 D31 -3.07391 -0.00001 0.00000 0.01470 0.01473 -3.05918 D32 0.96877 0.00040 0.00000 0.01803 0.01804 0.98681 D33 3.03873 -0.00005 0.00000 0.02036 0.02046 3.05920 D34 -1.02645 0.00014 0.00000 0.01605 0.01615 -1.01030 D35 3.00850 0.00094 0.00000 0.04369 0.04354 3.05204 D36 -1.25263 0.00037 0.00000 0.04175 0.04158 -1.21106 D37 0.84331 0.00078 0.00000 0.03104 0.03103 0.87434 D38 -0.77160 0.00023 0.00000 0.03474 0.03465 -0.73696 D39 1.25045 -0.00034 0.00000 0.03281 0.03268 1.28313 D40 -2.93679 0.00007 0.00000 0.02209 0.02213 -2.91466 D41 1.12390 0.00148 0.00000 0.04431 0.04426 1.16816 D42 -3.13723 0.00091 0.00000 0.04237 0.04230 -3.09493 D43 -1.04129 0.00132 0.00000 0.03166 0.03175 -1.00954 D44 -2.88557 -0.00121 0.00000 0.01030 0.01029 -2.87528 D45 -0.88181 -0.00049 0.00000 0.01269 0.01266 -0.86915 D46 1.33111 -0.00069 0.00000 0.00864 0.00866 1.33976 D47 1.26374 -0.00047 0.00000 0.01167 0.01166 1.27541 D48 -3.01568 0.00025 0.00000 0.01407 0.01403 -3.00165 D49 -0.80276 0.00005 0.00000 0.01002 0.01003 -0.79274 D50 -0.80822 -0.00080 0.00000 0.00474 0.00471 -0.80351 D51 1.19554 -0.00008 0.00000 0.00714 0.00708 1.20261 D52 -2.87473 -0.00028 0.00000 0.00309 0.00307 -2.87166 D53 -1.48927 0.00070 0.00000 0.02016 0.01926 -1.47001 D54 2.76528 0.00056 0.00000 0.02299 0.02201 2.78729 D55 0.68110 -0.00019 0.00000 0.02567 0.02465 0.70575 D56 -0.21378 0.00001 0.00000 -0.03767 -0.03765 -0.25143 D57 -2.33730 -0.00043 0.00000 -0.03863 -0.03860 -2.37590 D58 1.89965 -0.00051 0.00000 -0.03700 -0.03745 1.86220 D59 -2.37703 0.00089 0.00000 -0.05194 -0.05242 -2.42944 D60 1.78263 0.00045 0.00000 -0.05290 -0.05336 1.72927 D61 -0.26360 0.00036 0.00000 -0.05127 -0.05221 -0.31581 D62 1.85553 0.00059 0.00000 -0.04949 -0.04961 1.80593 D63 -0.26800 0.00015 0.00000 -0.05044 -0.05055 -0.31855 D64 -2.31423 0.00006 0.00000 -0.04881 -0.04940 -2.36363 D65 -0.66204 0.00023 0.00000 -0.02019 -0.01971 -0.68175 D66 0.88011 -0.00128 0.00000 -0.02064 -0.02017 0.85994 D67 1.42387 -0.00074 0.00000 -0.04848 -0.04895 1.37492 D68 -0.72804 -0.00001 0.00000 -0.05018 -0.05047 -0.77851 D69 -2.81258 -0.00069 0.00000 -0.04905 -0.04957 -2.86214 D70 0.77648 -0.00029 0.00000 0.05451 0.05480 0.83128 D71 -0.71957 0.00063 0.00000 0.06752 0.06751 -0.65206 D72 2.66686 -0.00020 0.00000 -0.00694 -0.00687 2.65999 D73 -2.87845 0.00078 0.00000 -0.03040 -0.03014 -2.90860 D74 -1.50908 0.00031 0.00000 -0.01075 -0.01032 -1.51940 D75 -0.77120 0.00128 0.00000 -0.03421 -0.03359 -0.80479 D76 0.53675 -0.00028 0.00000 -0.00962 -0.00939 0.52735 D77 1.27462 0.00070 0.00000 -0.03308 -0.03266 1.24196 D78 -1.69132 0.00012 0.00000 0.02563 0.02561 -1.66571 D79 2.47689 0.00017 0.00000 0.02972 0.02940 2.50629 D80 0.39265 0.00003 0.00000 0.02193 0.02187 0.41452 D81 1.64174 -0.00029 0.00000 -0.03047 -0.03038 1.61135 D82 -2.50602 -0.00100 0.00000 -0.02570 -0.02564 -2.53166 D83 -0.43994 0.00010 0.00000 -0.02953 -0.02965 -0.46959 D84 -2.16494 -0.00160 0.00000 -0.00204 -0.00168 -2.16662 D85 2.22906 -0.00078 0.00000 -0.00696 -0.00681 2.22225 D86 -0.19554 0.00001 0.00000 -0.00647 -0.00632 -0.20186 D87 2.33199 0.00190 0.00000 0.03174 0.03179 2.36378 D88 0.31310 0.00028 0.00000 0.02357 0.02362 0.33672 D89 -2.07093 0.00078 0.00000 0.03326 0.03326 -2.03767 D90 -0.11783 -0.00052 0.00000 -0.01647 -0.01643 -0.13426 D91 1.90214 0.00167 0.00000 -0.00601 -0.00614 1.89600 D92 -2.06710 0.00078 0.00000 -0.01434 -0.01437 -2.08147 D93 -2.09259 -0.00236 0.00000 -0.02055 -0.02048 -2.11307 D94 -0.07262 -0.00018 0.00000 -0.01009 -0.01019 -0.08281 D95 2.24133 -0.00107 0.00000 -0.01843 -0.01842 2.22291 D96 1.83402 -0.00111 0.00000 -0.02105 -0.02097 1.81305 D97 -2.42920 0.00108 0.00000 -0.01059 -0.01068 -2.43988 D98 -0.11524 0.00019 0.00000 -0.01893 -0.01891 -0.13416 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.124510 0.001800 NO RMS Displacement 0.023169 0.001200 NO Predicted change in Energy= 4.199991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397023 0.097922 -0.044685 2 6 0 0.399259 1.469212 0.012540 3 6 0 -0.587507 2.103163 0.832609 4 6 0 -0.547542 -0.592772 0.780541 5 1 0 0.983673 -0.436559 -0.788782 6 1 0 0.994359 2.058583 -0.682112 7 1 0 -0.660532 3.189217 0.793628 8 1 0 -0.608933 -1.675947 0.686071 9 6 0 -0.696711 -0.050456 2.194840 10 1 0 -1.498440 -0.567337 2.739229 11 1 0 0.236984 -0.282814 2.725734 12 6 0 -0.920188 1.486957 2.184799 13 1 0 -0.302828 1.957196 2.961343 14 1 0 -1.957591 1.739549 2.427030 15 6 0 -4.264658 0.891493 0.882020 16 1 0 -5.080059 0.797210 0.143083 17 1 0 -4.670364 1.038373 1.883942 18 8 0 -3.446437 2.009611 0.559850 19 8 0 -3.438332 -0.252319 0.831977 20 6 0 -2.376617 1.496846 -0.182405 21 1 0 -2.217170 1.994557 -1.132971 22 6 0 -2.407247 0.052108 -0.070637 23 1 0 -2.394500 -0.580844 -0.953641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372485 0.000000 3 C 2.399987 1.431123 0.000000 4 C 1.431873 2.395420 2.696734 0.000000 5 H 1.087891 2.148399 3.398191 2.198134 0.000000 6 H 2.146465 1.088138 2.190586 3.398013 2.497443 7 H 3.373025 2.166027 1.089205 3.783700 4.284120 8 H 2.166233 3.370775 3.782011 1.089018 2.499534 9 C 2.496747 2.876278 2.550622 1.522039 3.445978 10 H 3.433006 3.896617 3.405373 2.177456 4.315651 11 H 2.801035 3.233783 3.155407 2.120220 3.596249 12 C 2.938548 2.541646 1.522761 2.536944 4.020794 13 H 3.603179 3.070259 2.152639 3.364242 4.631261 14 H 3.787945 3.384905 2.133430 3.184162 4.871131 15 C 4.818694 4.779318 3.871953 4.003785 5.665710 16 H 5.524734 5.521916 4.729057 4.783525 6.257747 17 H 5.502951 5.421149 4.348425 4.569004 6.425497 18 O 4.334998 3.921856 2.873435 3.901884 5.237215 19 O 3.949830 4.285120 3.698039 2.911223 4.713271 20 C 3.109507 2.782850 2.144479 2.939266 3.923938 21 H 3.408166 2.904115 2.555602 3.625391 4.034127 22 C 2.804765 3.145089 2.886890 2.144500 3.500409 23 H 3.013225 3.597406 3.695917 2.533532 3.385269 6 7 8 9 10 6 H 0.000000 7 H 2.488937 0.000000 8 H 4.288261 4.866627 0.000000 9 C 3.947736 3.529899 2.219529 0.000000 10 H 4.981473 4.312674 2.497137 1.098315 0.000000 11 H 4.203471 4.073520 2.610866 1.098919 1.758645 12 C 3.494485 2.213700 3.513834 1.553604 2.204971 13 H 3.868816 2.518892 4.297707 2.184797 2.802158 14 H 4.299134 2.540059 4.063918 2.201783 2.372765 15 C 5.609444 4.275169 4.471518 3.916761 3.637220 16 H 6.258639 5.067260 5.138318 4.913449 4.629249 17 H 6.301949 4.679067 5.029678 4.131843 3.656627 18 O 4.611457 3.034368 4.653032 3.805005 3.896800 19 O 5.223168 4.422874 3.170726 3.068327 2.738617 20 C 3.453800 2.600329 3.734377 3.296593 3.683475 21 H 3.243654 2.749931 4.400903 4.191444 4.698277 22 C 3.996345 3.693159 2.606284 2.840571 3.017447 23 H 4.304029 4.502550 2.660105 3.616177 3.800051 11 12 13 14 15 11 H 0.000000 12 C 2.182601 0.000000 13 H 2.316150 1.097852 0.000000 14 H 2.999222 1.094843 1.752455 0.000000 15 C 5.004304 3.638308 4.599500 2.903242 0.000000 16 H 6.008950 4.684963 5.666576 3.981736 1.104443 17 H 5.151331 3.788873 4.591340 2.854073 1.090881 18 O 4.849109 3.048862 3.956285 2.403323 1.422486 19 O 4.134633 3.346081 4.387202 2.950310 1.411958 20 C 4.295971 2.779377 3.794163 2.653986 2.250366 21 H 5.108708 3.598252 4.519902 3.578550 3.077198 22 C 3.863136 3.058942 4.153414 3.047621 2.249910 23 H 4.533358 4.037227 5.113104 4.123597 3.005814 16 17 18 19 20 16 H 0.000000 17 H 1.804605 0.000000 18 O 2.076615 2.048054 0.000000 19 O 2.066725 2.071333 2.278255 0.000000 20 C 2.811410 3.121100 1.399423 2.283809 0.000000 21 H 3.355307 4.004275 2.092120 3.225013 1.084766 22 C 2.782943 3.148777 2.304181 1.403753 1.449378 23 H 3.211551 3.981620 3.179258 2.094264 2.216285 21 22 23 21 H 0.000000 22 C 2.222115 0.000000 23 H 2.587720 1.086502 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102596 -0.386441 -0.940267 2 6 0 2.020933 0.943878 -0.612703 3 6 0 1.016890 1.337709 0.327993 4 6 0 1.223171 -1.286656 -0.257269 5 1 0 2.703077 -0.724240 -1.782183 6 1 0 2.561151 1.696287 -1.183744 7 1 0 0.875534 2.402988 0.505658 8 1 0 1.226987 -2.331693 -0.563610 9 6 0 1.075011 -1.044333 1.238033 10 1 0 0.320460 -1.709846 1.678535 11 1 0 2.033986 -1.314713 1.701589 12 6 0 0.756169 0.446887 1.535165 13 1 0 1.361796 0.794649 2.382253 14 1 0 -0.288734 0.578067 1.834582 15 6 0 -2.575491 -0.099171 0.179013 16 1 0 -3.401182 -0.099591 -0.554491 17 1 0 -2.965054 -0.179382 1.194802 18 8 0 -1.836474 1.111835 0.075164 19 8 0 -1.681088 -1.153880 -0.106046 20 6 0 -0.755207 0.826697 -0.766230 21 1 0 -0.650194 1.511159 -1.601215 22 6 0 -0.693196 -0.610601 -0.942371 23 1 0 -0.662591 -1.055134 -1.933300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9634646 1.0134447 0.9439825 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 651.8278629178 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.014651 -0.003167 -0.004551 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494756542 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0098 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 0.000201002 0.000066999 0.000048779 2 6 0.000105627 0.000300791 -0.000074163 3 6 -0.022850285 -0.008623684 -0.012667333 4 6 -0.026286416 0.008640583 -0.011269414 5 1 0.000029915 -0.000036399 0.000057436 6 1 -0.000019812 -0.000020622 -0.000071277 7 1 -0.000059748 -0.000018300 0.000011841 8 1 0.000160412 -0.000045927 -0.000092548 9 6 -0.000956087 0.000359476 0.000457122 10 1 0.000301879 0.001797619 -0.003104047 11 1 -0.000296335 0.000070652 0.000526905 12 6 0.000234082 0.000128954 -0.000230962 13 1 0.000381331 0.000012649 -0.000360609 14 1 -0.000469248 0.000211344 0.001124707 15 6 -0.000556921 0.002472557 -0.000770389 16 1 -0.000404392 0.001095383 0.000121608 17 1 -0.000059856 -0.002886829 0.001977781 18 8 0.001648315 -0.002421191 -0.002211203 19 8 -0.001287120 -0.002108931 0.002536186 20 6 0.024197857 0.008851546 0.012851102 21 1 0.000198497 0.000112904 0.000102739 22 6 0.025284848 -0.007890850 0.011235994 23 1 0.000502455 -0.000068723 -0.000200254 ------------------------------------------------------------------- Cartesian Forces: Max 0.026286416 RMS 0.006988811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026798089 RMS 0.002926178 Search for a saddle point. Step number 18 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00388 0.00094 0.00267 0.00572 0.01326 Eigenvalues --- 0.01357 0.01423 0.01450 0.01589 0.01801 Eigenvalues --- 0.02148 0.02193 0.02286 0.02338 0.02573 Eigenvalues --- 0.03238 0.03290 0.03559 0.03802 0.04244 Eigenvalues --- 0.04527 0.04962 0.05068 0.05230 0.05267 Eigenvalues --- 0.05666 0.06091 0.06446 0.07736 0.08334 Eigenvalues --- 0.08753 0.09381 0.10826 0.11758 0.11932 Eigenvalues --- 0.12456 0.15258 0.15880 0.16252 0.18246 Eigenvalues --- 0.22351 0.23692 0.25026 0.25842 0.27202 Eigenvalues --- 0.27389 0.29302 0.30363 0.30908 0.31372 Eigenvalues --- 0.32884 0.33718 0.35161 0.35171 0.36029 Eigenvalues --- 0.36121 0.38802 0.38921 0.40401 0.40592 Eigenvalues --- 0.427211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 D78 D79 D66 D80 1 0.58849 0.17326 0.16947 -0.15626 0.15197 D85 A32 D84 D86 D71 1 -0.14866 -0.14337 -0.14111 -0.13414 -0.11493 RFO step: Lambda0=5.985054617D-06 Lambda=-1.44405351D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.02116592 RMS(Int)= 0.00506862 Iteration 2 RMS(Cart)= 0.00463975 RMS(Int)= 0.00028206 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00028191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028191 Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00001416 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00001674 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59362 -0.00184 0.00000 0.00043 0.00051 2.59413 R2 2.70585 -0.00054 0.00000 -0.00108 -0.00105 2.70480 R3 2.05582 -0.00001 0.00000 0.00000 0.00000 2.05582 R4 2.70443 -0.00105 0.00000 -0.00093 -0.00088 2.70355 R5 2.05628 0.00002 0.00000 0.00004 0.00004 2.05632 R6 2.05830 -0.00001 0.00000 0.00012 0.00012 2.05842 R7 2.87760 -0.00029 0.00000 -0.00213 -0.00197 2.87563 R8 4.05248 -0.02495 0.00000 0.00000 0.00000 4.05248 R9 2.05795 0.00004 0.00000 0.00016 0.00016 2.05811 R10 2.87624 -0.00097 0.00000 -0.00227 -0.00221 2.87403 R11 4.05252 -0.02680 0.00000 0.00000 0.00000 4.05252 R12 2.07551 -0.00321 0.00000 -0.00657 -0.00670 2.06881 R13 2.07666 -0.00001 0.00000 -0.00040 -0.00040 2.07626 R14 2.93589 -0.00102 0.00000 0.00136 0.00126 2.93715 R15 6.91002 -0.00337 0.00000 -0.27531 -0.27553 6.63450 R16 2.07464 -0.00004 0.00000 0.00014 0.00014 2.07478 R17 2.06895 -0.00117 0.00000 0.00374 0.00404 2.07299 R18 5.39342 -0.00222 0.00000 -0.05917 -0.05865 5.33477 R19 2.08710 0.00012 0.00000 -0.00041 -0.00041 2.08669 R20 2.06147 0.00190 0.00000 0.00237 0.00217 2.06363 R21 2.68811 0.00124 0.00000 -0.00283 -0.00286 2.68525 R22 2.66821 0.00219 0.00000 0.00690 0.00661 2.67483 R23 2.64453 0.00010 0.00000 -0.00530 -0.00507 2.63946 R24 2.65271 0.00397 0.00000 0.00336 0.00299 2.65570 R25 2.04991 -0.00001 0.00000 -0.00029 -0.00029 2.04962 R26 2.73893 0.00274 0.00000 -0.00213 -0.00218 2.73674 R27 2.05319 0.00021 0.00000 -0.00029 -0.00029 2.05290 A1 2.04766 -0.00014 0.00000 0.00013 0.00003 2.04769 A2 2.11591 0.00008 0.00000 -0.00016 -0.00013 2.11577 A3 2.10940 0.00002 0.00000 -0.00049 -0.00044 2.10896 A4 2.05483 -0.00068 0.00000 0.00001 -0.00006 2.05477 A5 2.11231 0.00020 0.00000 -0.00021 -0.00016 2.11215 A6 2.09783 0.00041 0.00000 0.00054 0.00056 2.09839 A7 2.05716 -0.00040 0.00000 -0.00050 -0.00045 2.05671 A8 2.07170 0.00075 0.00000 -0.00226 -0.00250 2.06920 A9 1.75054 -0.00178 0.00000 0.00226 0.00236 1.75290 A10 2.00493 -0.00047 0.00000 -0.00098 -0.00087 2.00406 A11 1.78139 0.00089 0.00000 0.00117 0.00108 1.78247 A12 1.69473 0.00121 0.00000 0.00312 0.00320 1.69793 A13 2.05666 -0.00047 0.00000 -0.00049 -0.00045 2.05621 A14 2.01342 0.00022 0.00000 0.00619 0.00619 2.01961 A15 1.77038 -0.00095 0.00000 0.00683 0.00678 1.77716 A16 2.01471 -0.00014 0.00000 -0.00210 -0.00213 2.01258 A17 1.78829 0.00038 0.00000 -0.00092 -0.00097 1.78732 A18 1.74841 0.00123 0.00000 -0.01169 -0.01167 1.73674 A19 1.94382 -0.00110 0.00000 -0.01707 -0.01611 1.92770 A20 1.86534 0.00059 0.00000 0.00673 0.00656 1.87189 A21 1.93980 -0.00036 0.00000 0.00594 0.00548 1.94528 A22 1.85589 -0.00032 0.00000 0.00352 0.00329 1.85918 A23 1.94326 0.00096 0.00000 0.00006 -0.00045 1.94281 A24 1.91195 0.00024 0.00000 0.00124 0.00161 1.91357 A25 1.88663 -0.00028 0.00000 0.05257 0.05263 1.93926 A26 1.95493 -0.00081 0.00000 -0.00062 -0.00070 1.95423 A27 1.90913 0.00035 0.00000 -0.00475 -0.00469 1.90444 A28 1.88611 0.00008 0.00000 0.01097 0.01050 1.89661 A29 1.91601 0.00070 0.00000 -0.00007 -0.00016 1.91585 A30 1.94247 0.00009 0.00000 -0.00351 -0.00319 1.93928 A31 1.85201 -0.00039 0.00000 -0.00205 -0.00178 1.85023 A32 2.50117 -0.00098 0.00000 -0.04347 -0.04411 2.45706 A33 1.92988 -0.00103 0.00000 -0.00259 -0.00250 1.92738 A34 1.91797 -0.00005 0.00000 -0.00482 -0.00441 1.91355 A35 1.91687 0.00089 0.00000 0.00646 0.00621 1.92308 A36 1.89242 0.00252 0.00000 0.01489 0.01484 1.90726 A37 1.93829 -0.00051 0.00000 -0.01586 -0.01588 1.92242 A38 1.86722 -0.00182 0.00000 0.00216 0.00198 1.86920 A39 0.70575 0.00025 0.00000 0.02774 0.02793 0.73368 A40 1.40310 -0.00316 0.00000 0.03299 0.03273 1.43583 A41 1.42463 -0.00326 0.00000 0.03827 0.03792 1.46254 A42 1.84610 0.00290 0.00000 0.01383 0.01320 1.85931 A43 1.85144 0.00048 0.00000 0.00539 0.00497 1.85641 A44 1.85787 0.00153 0.00000 -0.00152 -0.00138 1.85649 A45 1.73393 -0.00129 0.00000 -0.00316 -0.00298 1.73094 A46 1.83689 0.00127 0.00000 0.00773 0.00748 1.84436 A47 1.99219 -0.00025 0.00000 -0.00074 -0.00075 1.99144 A48 1.88408 -0.00119 0.00000 -0.00160 -0.00167 1.88241 A49 2.12708 0.00044 0.00000 -0.00002 0.00001 2.12709 A50 1.89288 0.00181 0.00000 -0.00243 -0.00258 1.89030 A51 1.88813 0.00069 0.00000 -0.00667 -0.00647 1.88165 A52 1.70844 -0.00170 0.00000 0.00067 0.00061 1.70905 A53 1.85592 -0.00043 0.00000 0.00546 0.00534 1.86127 A54 1.98761 -0.00036 0.00000 -0.00046 -0.00039 1.98722 A55 2.11504 0.00031 0.00000 0.00158 0.00161 2.11665 D1 -0.05888 0.00011 0.00000 0.00889 0.00886 -0.05002 D2 -2.99694 0.00049 0.00000 0.00694 0.00689 -2.99005 D3 2.93084 -0.00023 0.00000 0.00497 0.00490 2.93574 D4 -0.00722 0.00015 0.00000 0.00302 0.00294 -0.00429 D5 3.06207 -0.00031 0.00000 -0.00142 -0.00154 3.06053 D6 -0.74311 -0.00093 0.00000 0.00308 0.00301 -0.74010 D7 1.12752 0.00005 0.00000 -0.00449 -0.00454 1.12298 D8 0.07176 0.00003 0.00000 0.00246 0.00238 0.07413 D9 2.54977 -0.00059 0.00000 0.00696 0.00692 2.55669 D10 -1.86279 0.00038 0.00000 -0.00061 -0.00063 -1.86342 D11 -3.02449 0.00050 0.00000 -0.00130 -0.00136 -3.02585 D12 0.70537 0.00089 0.00000 0.00568 0.00565 0.71102 D13 -1.11059 0.00030 0.00000 0.00133 0.00123 -1.10936 D14 -0.08467 0.00010 0.00000 0.00055 0.00050 -0.08416 D15 -2.63799 0.00048 0.00000 0.00752 0.00751 -2.63048 D16 1.82923 -0.00010 0.00000 0.00318 0.00310 1.83233 D17 -0.49966 -0.00086 0.00000 -0.03243 -0.03242 -0.53208 D18 1.62876 -0.00027 0.00000 -0.03624 -0.03634 1.59242 D19 -2.64552 -0.00050 0.00000 -0.03522 -0.03525 -2.68077 D20 -3.06995 -0.00049 0.00000 -0.02584 -0.02578 -3.09573 D21 -0.94153 0.00009 0.00000 -0.02965 -0.02969 -0.97122 D22 1.06738 -0.00014 0.00000 -0.02862 -0.02861 1.03877 D23 1.34826 -0.00201 0.00000 -0.02854 -0.02843 1.31983 D24 -2.80651 -0.00142 0.00000 -0.03234 -0.03235 -2.83886 D25 -0.79760 -0.00165 0.00000 -0.03132 -0.03126 -0.82886 D26 3.09803 0.00085 0.00000 -0.00697 -0.00712 3.09090 D27 -1.11278 0.00056 0.00000 -0.00966 -0.00969 -1.12247 D28 1.10091 0.00097 0.00000 -0.00798 -0.00799 1.09292 D29 -1.06207 0.00008 0.00000 -0.00629 -0.00637 -1.06844 D30 1.01031 -0.00021 0.00000 -0.00898 -0.00894 1.00138 D31 -3.05918 0.00020 0.00000 -0.00729 -0.00724 -3.06642 D32 0.98681 0.00018 0.00000 -0.00608 -0.00603 0.98078 D33 3.05920 -0.00012 0.00000 -0.00876 -0.00860 3.05060 D34 -1.01030 0.00029 0.00000 -0.00708 -0.00690 -1.01720 D35 3.05204 0.00102 0.00000 -0.03814 -0.03840 3.01364 D36 -1.21106 0.00040 0.00000 -0.03899 -0.03918 -1.25024 D37 0.87434 0.00086 0.00000 -0.02998 -0.02997 0.84437 D38 -0.73696 0.00028 0.00000 -0.03323 -0.03343 -0.77038 D39 1.28313 -0.00034 0.00000 -0.03408 -0.03421 1.24893 D40 -2.91466 0.00012 0.00000 -0.02507 -0.02499 -2.93965 D41 1.16816 0.00137 0.00000 -0.04166 -0.04183 1.12633 D42 -3.09493 0.00075 0.00000 -0.04251 -0.04261 -3.13754 D43 -1.00954 0.00120 0.00000 -0.03350 -0.03339 -1.04293 D44 -2.87528 -0.00122 0.00000 -0.00642 -0.00641 -2.88169 D45 -0.86915 -0.00043 0.00000 -0.00474 -0.00483 -0.87398 D46 1.33976 -0.00066 0.00000 -0.00540 -0.00538 1.33439 D47 1.27541 -0.00048 0.00000 -0.00819 -0.00820 1.26721 D48 -3.00165 0.00031 0.00000 -0.00652 -0.00661 -3.00826 D49 -0.79274 0.00008 0.00000 -0.00717 -0.00716 -0.79990 D50 -0.80351 -0.00088 0.00000 -0.00151 -0.00154 -0.80505 D51 1.20261 -0.00010 0.00000 0.00017 0.00004 1.20266 D52 -2.87166 -0.00033 0.00000 -0.00048 -0.00051 -2.87217 D53 -1.47001 0.00039 0.00000 -0.02454 -0.02547 -1.49548 D54 2.78729 0.00044 0.00000 -0.02577 -0.02683 2.76046 D55 0.70575 -0.00019 0.00000 -0.02945 -0.03055 0.67520 D56 -0.25143 -0.00004 0.00000 0.04143 0.04148 -0.20995 D57 -2.37590 -0.00043 0.00000 0.04793 0.04801 -2.32789 D58 1.86220 -0.00044 0.00000 0.05262 0.05222 1.91442 D59 -2.42944 0.00095 0.00000 0.05923 0.05875 -2.37069 D60 1.72927 0.00057 0.00000 0.06574 0.06529 1.79456 D61 -0.31581 0.00056 0.00000 0.07042 0.06950 -0.24632 D62 1.80593 0.00061 0.00000 0.05409 0.05396 1.85989 D63 -0.31855 0.00023 0.00000 0.06060 0.06050 -0.25805 D64 -2.36363 0.00022 0.00000 0.06528 0.06471 -2.29893 D65 -0.68175 0.00003 0.00000 0.01667 0.01715 -0.66460 D66 0.85994 -0.00135 0.00000 0.03358 0.03405 0.89399 D67 1.37492 -0.00098 0.00000 0.02846 0.02805 1.40297 D68 -0.77851 -0.00008 0.00000 0.02403 0.02383 -0.75468 D69 -2.86214 -0.00073 0.00000 0.02729 0.02685 -2.83529 D70 0.83128 -0.00057 0.00000 -0.04029 -0.03953 0.79175 D71 -0.65206 0.00052 0.00000 -0.04534 -0.04531 -0.69737 D72 2.65999 0.00027 0.00000 0.00095 0.00096 2.66094 D73 -2.90860 0.00090 0.00000 0.02473 0.02529 -2.88331 D74 -1.51940 0.00118 0.00000 0.00287 0.00341 -1.51598 D75 -0.80479 0.00181 0.00000 0.02665 0.02774 -0.77705 D76 0.52735 0.00020 0.00000 0.00540 0.00553 0.53289 D77 1.24196 0.00083 0.00000 0.02918 0.02986 1.27182 D78 -1.66571 0.00012 0.00000 -0.05097 -0.05094 -1.71665 D79 2.50629 -0.00016 0.00000 -0.05414 -0.05443 2.45186 D80 0.41452 0.00009 0.00000 -0.04463 -0.04478 0.36974 D81 1.61135 -0.00041 0.00000 0.04820 0.04824 1.65959 D82 -2.53166 -0.00145 0.00000 0.03866 0.03867 -2.49299 D83 -0.46959 0.00022 0.00000 0.04915 0.04893 -0.42067 D84 -2.16662 -0.00161 0.00000 0.01695 0.01750 -2.14911 D85 2.22225 -0.00083 0.00000 0.02192 0.02218 2.24443 D86 -0.20186 0.00002 0.00000 0.02436 0.02466 -0.17721 D87 2.36378 0.00194 0.00000 -0.03694 -0.03680 2.32698 D88 0.33672 0.00047 0.00000 -0.03081 -0.03075 0.30597 D89 -2.03767 0.00076 0.00000 -0.03776 -0.03774 -2.07542 D90 -0.13426 -0.00078 0.00000 0.00750 0.00754 -0.12672 D91 1.89600 0.00144 0.00000 0.00420 0.00409 1.90009 D92 -2.08147 0.00072 0.00000 0.01090 0.01085 -2.07062 D93 -2.11307 -0.00259 0.00000 0.00628 0.00633 -2.10674 D94 -0.08281 -0.00038 0.00000 0.00298 0.00287 -0.07993 D95 2.22291 -0.00109 0.00000 0.00968 0.00963 2.23254 D96 1.81305 -0.00123 0.00000 0.00940 0.00951 1.82256 D97 -2.43988 0.00099 0.00000 0.00610 0.00606 -2.43382 D98 -0.13416 0.00027 0.00000 0.01280 0.01281 -0.12134 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.117704 0.001800 NO RMS Displacement 0.023755 0.001200 NO Predicted change in Energy=-7.384349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407053 0.101680 -0.037196 2 6 0 0.404207 1.473489 0.013619 3 6 0 -0.588804 2.107512 0.825239 4 6 0 -0.546551 -0.587938 0.777503 5 1 0 1.003059 -0.434182 -0.772817 6 1 0 1.002396 2.061518 -0.679545 7 1 0 -0.664234 3.193284 0.781475 8 1 0 -0.603862 -1.671664 0.685835 9 6 0 -0.726703 -0.044098 2.186343 10 1 0 -1.560727 -0.546733 2.686626 11 1 0 0.178606 -0.301468 2.753208 12 6 0 -0.918344 1.498300 2.180192 13 1 0 -0.277170 1.955249 2.945396 14 1 0 -1.947385 1.769678 2.446267 15 6 0 -4.253999 0.882739 0.900691 16 1 0 -5.103183 0.806191 0.199017 17 1 0 -4.614918 1.007569 1.923764 18 8 0 -3.443582 1.996026 0.550004 19 8 0 -3.438870 -0.270781 0.808632 20 6 0 -2.373284 1.490565 -0.191519 21 1 0 -2.214740 1.993126 -1.139508 22 6 0 -2.403612 0.046420 -0.087247 23 1 0 -2.379711 -0.583535 -0.971973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372753 0.000000 3 C 2.399768 1.430658 0.000000 4 C 1.431317 2.395192 2.696204 0.000000 5 H 1.087893 2.148561 3.398238 2.197367 0.000000 6 H 2.146627 1.088156 2.190527 3.397329 2.497442 7 H 3.372816 2.165378 1.089269 3.783055 4.284180 8 H 2.165519 3.370470 3.781776 1.089105 2.498243 9 C 2.500156 2.881451 2.549715 1.520871 3.449764 10 H 3.422251 3.884228 3.384436 2.162175 4.307367 11 H 2.828616 3.272112 3.179491 2.123989 3.623559 12 C 2.936671 2.538463 1.521720 2.541291 4.018276 13 H 3.577671 3.048226 2.148339 3.352630 4.601464 14 H 3.806991 3.396394 2.141870 3.210212 4.891280 15 C 4.818204 4.778573 3.865154 3.990393 5.671999 16 H 5.560110 5.550765 4.739747 4.800118 6.306281 17 H 5.466826 5.390487 4.315811 4.517872 6.396238 18 O 4.331367 3.919978 2.870181 3.888626 5.237211 19 O 3.955410 4.294620 3.712065 2.909822 4.717882 20 C 3.111766 2.785108 2.144479 2.931916 3.929663 21 H 3.415619 2.908368 2.552839 3.622110 4.047286 22 C 2.811653 3.151277 2.893831 2.144499 3.508047 23 H 3.018175 3.599019 3.698521 2.534001 3.391918 6 7 8 9 10 6 H 0.000000 7 H 2.488600 0.000000 8 H 4.287304 4.866262 0.000000 9 C 3.954329 3.529617 2.217112 0.000000 10 H 4.970279 4.291972 2.486811 1.094770 0.000000 11 H 4.248073 4.100171 2.600716 1.098708 1.757802 12 C 3.490638 2.212228 3.518619 1.554270 2.202565 13 H 3.845618 2.522915 4.285656 2.185321 2.823897 14 H 4.307793 2.538635 4.092311 2.201683 2.360727 15 C 5.613942 4.270743 4.460340 3.867007 3.533648 16 H 6.294903 5.073632 5.159520 4.881192 4.535151 17 H 6.280306 4.657261 4.979892 4.036480 3.510826 18 O 4.613328 3.035092 4.640518 3.771093 3.817842 19 O 5.232507 4.438366 3.164620 3.050463 2.670287 20 C 3.458232 2.601312 3.728310 3.274241 3.618640 21 H 3.250569 2.744927 4.399715 4.174425 4.638741 22 C 4.001540 3.699036 2.605488 2.826558 2.959164 23 H 4.303541 4.503533 2.661952 3.605328 3.749325 11 12 13 14 15 11 H 0.000000 12 C 2.184219 0.000000 13 H 2.310291 1.097926 0.000000 14 H 2.983906 1.096981 1.753050 0.000000 15 C 4.947944 3.625277 4.598506 2.914778 0.000000 16 H 5.970602 4.681554 5.670390 3.992180 1.104228 17 H 5.037800 3.737812 4.556082 2.823039 1.092027 18 O 4.822119 3.046650 3.970608 2.426037 1.420974 19 O 4.107121 3.371036 4.417841 3.011619 1.415457 20 C 4.288933 2.782432 3.801297 2.686487 2.258199 21 H 5.113365 3.598042 4.521289 3.602665 3.090947 22 C 3.854485 3.074940 4.166809 3.097814 2.258181 23 H 4.527861 4.050406 5.119754 4.172396 3.028166 16 17 18 19 20 16 H 0.000000 17 H 1.803803 0.000000 18 O 2.071998 2.058226 0.000000 19 O 2.073991 2.064168 2.281519 0.000000 20 C 2.841344 3.119717 1.396741 2.288693 0.000000 21 H 3.397583 4.014451 2.089142 3.227851 1.084614 22 C 2.819021 3.139720 2.299693 1.405337 1.448222 23 H 3.274119 3.989117 3.178423 2.095277 2.216087 21 22 23 21 H 0.000000 22 C 2.220944 0.000000 23 H 2.587367 1.086350 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109825 -0.420230 -0.916630 2 6 0 2.035295 0.918059 -0.620188 3 6 0 1.027135 1.340269 0.302924 4 6 0 1.211261 -1.296584 -0.228696 5 1 0 2.717999 -0.781793 -1.743012 6 1 0 2.586933 1.653029 -1.202938 7 1 0 0.893343 2.410433 0.455742 8 1 0 1.209606 -2.347947 -0.512918 9 6 0 1.031828 -1.024290 1.256803 10 1 0 0.236203 -1.654079 1.667738 11 1 0 1.961091 -1.327841 1.758288 12 6 0 0.758581 0.481201 1.529918 13 1 0 1.390378 0.829108 2.357706 14 1 0 -0.277654 0.642694 1.851640 15 6 0 -2.565597 -0.081177 0.197173 16 1 0 -3.423919 -0.078399 -0.497517 17 1 0 -2.911298 -0.161619 1.229909 18 8 0 -1.822815 1.120396 0.043345 19 8 0 -1.692535 -1.152266 -0.109503 20 6 0 -0.742854 0.816262 -0.788564 21 1 0 -0.630909 1.488258 -1.632528 22 6 0 -0.694387 -0.622662 -0.945083 23 1 0 -0.655498 -1.081974 -1.928789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608446 1.0158942 0.9459560 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 651.9535113115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009356 0.001993 0.003981 Ang= 1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495464335 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0098 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 -0.000038104 0.000042149 -0.000123375 2 6 0.000070485 0.000186965 -0.000063619 3 6 -0.023086201 -0.008416775 -0.012942333 4 6 -0.025280206 0.008653828 -0.011619425 5 1 0.000002350 -0.000013484 0.000013107 6 1 0.000018606 0.000003041 -0.000000138 7 1 -0.000080713 -0.000000995 -0.000068706 8 1 0.000127376 -0.000031355 0.000005276 9 6 -0.000106148 0.000210445 -0.000056285 10 1 -0.000818433 0.000964409 -0.000972381 11 1 -0.000246176 -0.000068879 0.000334012 12 6 -0.000524194 -0.000125000 0.000367379 13 1 0.000270704 -0.000053084 -0.000244588 14 1 0.000727339 0.000397881 -0.000100629 15 6 0.000145205 0.000167911 -0.000626273 16 1 -0.000224486 0.000208634 0.000119339 17 1 0.000190829 -0.001051147 0.001141773 18 8 0.000248995 -0.000219077 -0.000100769 19 8 -0.000181713 -0.000207683 0.000140332 20 6 0.023491572 0.007841097 0.013156956 21 1 0.000100278 0.000099642 0.000027675 22 6 0.024870291 -0.008549393 0.011656649 23 1 0.000322345 -0.000039133 -0.000043977 ------------------------------------------------------------------- Cartesian Forces: Max 0.025280206 RMS 0.006854302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026204720 RMS 0.002861815 Search for a saddle point. Step number 19 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00121 0.00100 0.00258 0.00597 0.01327 Eigenvalues --- 0.01358 0.01427 0.01451 0.01593 0.01809 Eigenvalues --- 0.02175 0.02200 0.02308 0.02344 0.02574 Eigenvalues --- 0.03245 0.03295 0.03568 0.03810 0.04252 Eigenvalues --- 0.04543 0.04976 0.05079 0.05233 0.05271 Eigenvalues --- 0.05711 0.06098 0.06509 0.07814 0.08349 Eigenvalues --- 0.08767 0.09400 0.10850 0.11762 0.11952 Eigenvalues --- 0.12487 0.15429 0.15951 0.16322 0.18381 Eigenvalues --- 0.22459 0.23755 0.25192 0.25900 0.27283 Eigenvalues --- 0.27665 0.29383 0.30369 0.30923 0.31478 Eigenvalues --- 0.32938 0.33756 0.35161 0.35173 0.36029 Eigenvalues --- 0.36122 0.38803 0.38922 0.40433 0.40607 Eigenvalues --- 0.427361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 A32 R15 D63 D64 1 0.56842 -0.22241 -0.19728 0.16592 0.16287 D57 D58 D60 D61 D62 1 0.16024 0.15720 0.15238 0.14933 0.14293 RFO step: Lambda0=3.809233968D-04 Lambda=-5.96261989D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.02136991 RMS(Int)= 0.00351006 Iteration 2 RMS(Cart)= 0.00318949 RMS(Int)= 0.00022321 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00022311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022311 Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59413 -0.00183 0.00000 0.00234 0.00244 2.59657 R2 2.70480 -0.00060 0.00000 -0.00160 -0.00157 2.70323 R3 2.05582 0.00000 0.00000 -0.00005 -0.00005 2.05577 R4 2.70355 -0.00103 0.00000 -0.00131 -0.00125 2.70231 R5 2.05632 0.00001 0.00000 0.00002 0.00002 2.05634 R6 2.05842 0.00001 0.00000 0.00032 0.00032 2.05874 R7 2.87563 -0.00042 0.00000 -0.00286 -0.00264 2.87300 R8 4.05248 -0.02518 0.00000 0.00000 -0.00001 4.05247 R9 2.05811 0.00002 0.00000 0.00010 0.00010 2.05821 R10 2.87403 -0.00025 0.00000 -0.00213 -0.00209 2.87194 R11 4.05252 -0.02620 0.00000 0.00000 0.00001 4.05252 R12 2.06881 -0.00141 0.00000 -0.00635 -0.00629 2.06253 R13 2.07626 -0.00001 0.00000 -0.00002 -0.00002 2.07624 R14 2.93715 -0.00058 0.00000 -0.00641 -0.00667 2.93048 R15 6.63450 -0.00327 0.00000 -0.14858 -0.14817 6.48633 R16 2.07478 -0.00003 0.00000 -0.00029 -0.00029 2.07449 R17 2.07299 -0.00222 0.00000 -0.00136 -0.00131 2.07169 R18 5.33477 -0.00205 0.00000 -0.24898 -0.24893 5.08584 R19 2.08669 0.00008 0.00000 0.00021 0.00021 2.08690 R20 2.06363 0.00121 0.00000 0.00596 0.00568 2.06931 R21 2.68525 0.00097 0.00000 0.00224 0.00193 2.68718 R22 2.67483 0.00135 0.00000 0.00238 0.00229 2.67711 R23 2.63946 0.00135 0.00000 -0.00283 -0.00312 2.63634 R24 2.65570 0.00176 0.00000 0.00146 0.00143 2.65713 R25 2.04962 0.00004 0.00000 -0.00083 -0.00083 2.04880 R26 2.73674 0.00271 0.00000 -0.00461 -0.00462 2.73212 R27 2.05290 0.00007 0.00000 -0.00035 -0.00035 2.05255 A1 2.04769 -0.00014 0.00000 -0.00216 -0.00220 2.04549 A2 2.11577 0.00003 0.00000 0.00111 0.00114 2.11691 A3 2.10896 0.00005 0.00000 0.00119 0.00121 2.11017 A4 2.05477 -0.00060 0.00000 0.00005 0.00005 2.05482 A5 2.11215 0.00020 0.00000 -0.00003 -0.00004 2.11212 A6 2.09839 0.00032 0.00000 -0.00042 -0.00041 2.09798 A7 2.05671 -0.00037 0.00000 -0.00154 -0.00150 2.05521 A8 2.06920 0.00064 0.00000 0.00679 0.00666 2.07586 A9 1.75290 -0.00164 0.00000 0.00191 0.00181 1.75472 A10 2.00406 -0.00043 0.00000 -0.00046 -0.00043 2.00363 A11 1.78247 0.00076 0.00000 0.00175 0.00169 1.78415 A12 1.69793 0.00124 0.00000 -0.01205 -0.01184 1.68609 A13 2.05621 -0.00045 0.00000 0.00109 0.00117 2.05739 A14 2.01961 0.00045 0.00000 -0.00059 -0.00077 2.01885 A15 1.77716 -0.00126 0.00000 0.00606 0.00601 1.78316 A16 2.01258 -0.00028 0.00000 0.00224 0.00229 2.01487 A17 1.78732 0.00049 0.00000 -0.00263 -0.00266 1.78466 A18 1.73674 0.00127 0.00000 -0.00796 -0.00781 1.72893 A19 1.92770 -0.00048 0.00000 -0.00658 -0.00639 1.92132 A20 1.87189 0.00065 0.00000 0.00163 0.00146 1.87335 A21 1.94528 -0.00091 0.00000 0.00297 0.00313 1.94841 A22 1.85918 -0.00046 0.00000 0.00606 0.00633 1.86551 A23 1.94281 0.00081 0.00000 -0.00303 -0.00353 1.93928 A24 1.91357 0.00041 0.00000 -0.00069 -0.00065 1.91292 A25 1.93926 -0.00089 0.00000 -0.00133 -0.00231 1.93695 A26 1.95423 -0.00041 0.00000 -0.00350 -0.00369 1.95054 A27 1.90444 0.00029 0.00000 0.00510 0.00491 1.90935 A28 1.89661 -0.00053 0.00000 0.00053 0.00167 1.89828 A29 1.91585 0.00052 0.00000 0.00368 0.00400 1.91986 A30 1.93928 0.00040 0.00000 -0.00577 -0.00669 1.93259 A31 1.85023 -0.00027 0.00000 0.00033 0.00014 1.85037 A32 2.45706 -0.00095 0.00000 0.04915 0.04924 2.50630 A33 1.92738 -0.00086 0.00000 -0.00429 -0.00419 1.92319 A34 1.91355 0.00033 0.00000 0.00008 0.00014 1.91370 A35 1.92308 0.00030 0.00000 0.00610 0.00619 1.92928 A36 1.90726 0.00078 0.00000 0.00492 0.00477 1.91203 A37 1.92242 0.00074 0.00000 -0.00710 -0.00709 1.91532 A38 1.86920 -0.00129 0.00000 0.00047 0.00035 1.86955 A39 0.73368 0.00047 0.00000 0.01678 0.01657 0.75025 A40 1.43583 -0.00300 0.00000 0.02865 0.02852 1.46435 A41 1.46254 -0.00318 0.00000 0.02647 0.02639 1.48893 A42 1.85931 0.00144 0.00000 0.01043 0.00988 1.86918 A43 1.85641 0.00126 0.00000 0.00675 0.00624 1.86265 A44 1.85649 0.00146 0.00000 -0.00570 -0.00580 1.85069 A45 1.73094 -0.00135 0.00000 -0.00591 -0.00585 1.72510 A46 1.84436 0.00115 0.00000 0.00079 0.00079 1.84516 A47 1.99144 -0.00040 0.00000 0.00281 0.00280 1.99424 A48 1.88241 -0.00067 0.00000 0.00032 0.00025 1.88266 A49 2.12709 0.00024 0.00000 0.00505 0.00509 2.13218 A50 1.89030 0.00191 0.00000 -0.00617 -0.00611 1.88419 A51 1.88165 0.00090 0.00000 -0.00162 -0.00166 1.87999 A52 1.70905 -0.00162 0.00000 -0.00633 -0.00626 1.70279 A53 1.86127 -0.00084 0.00000 0.00293 0.00279 1.86406 A54 1.98722 -0.00037 0.00000 0.00335 0.00332 1.99054 A55 2.11665 0.00045 0.00000 0.00500 0.00500 2.12166 D1 -0.05002 0.00002 0.00000 -0.00363 -0.00362 -0.05364 D2 -2.99005 0.00039 0.00000 -0.00138 -0.00135 -2.99139 D3 2.93574 -0.00033 0.00000 -0.00253 -0.00253 2.93321 D4 -0.00429 0.00004 0.00000 -0.00028 -0.00026 -0.00454 D5 3.06053 -0.00042 0.00000 0.00008 0.00009 3.06062 D6 -0.74010 -0.00094 0.00000 0.00496 0.00492 -0.73517 D7 1.12298 0.00000 0.00000 -0.00112 -0.00109 1.12189 D8 0.07413 -0.00007 0.00000 -0.00101 -0.00100 0.07314 D9 2.55669 -0.00059 0.00000 0.00387 0.00384 2.56053 D10 -1.86342 0.00035 0.00000 -0.00221 -0.00217 -1.86559 D11 -3.02585 0.00046 0.00000 0.00161 0.00170 -3.02415 D12 0.71102 0.00088 0.00000 -0.00659 -0.00649 0.70453 D13 -1.10936 0.00020 0.00000 0.00430 0.00427 -1.10509 D14 -0.08416 0.00009 0.00000 -0.00057 -0.00052 -0.08468 D15 -2.63048 0.00051 0.00000 -0.00877 -0.00870 -2.63918 D16 1.83233 -0.00018 0.00000 0.00212 0.00206 1.83438 D17 -0.53208 -0.00083 0.00000 0.01893 0.01880 -0.51328 D18 1.59242 -0.00024 0.00000 0.02478 0.02481 1.61723 D19 -2.68077 -0.00069 0.00000 0.02820 0.02854 -2.65223 D20 -3.09573 -0.00043 0.00000 0.01143 0.01130 -3.08443 D21 -0.97122 0.00016 0.00000 0.01729 0.01730 -0.95392 D22 1.03877 -0.00029 0.00000 0.02070 0.02104 1.05981 D23 1.31983 -0.00182 0.00000 0.01587 0.01566 1.33549 D24 -2.83886 -0.00123 0.00000 0.02173 0.02167 -2.81719 D25 -0.82886 -0.00168 0.00000 0.02514 0.02540 -0.80346 D26 3.09090 0.00102 0.00000 0.00565 0.00564 3.09654 D27 -1.12247 0.00051 0.00000 0.00428 0.00430 -1.11817 D28 1.09292 0.00061 0.00000 0.00746 0.00755 1.10048 D29 -1.06844 0.00028 0.00000 0.00529 0.00528 -1.06316 D30 1.00138 -0.00023 0.00000 0.00392 0.00394 1.00531 D31 -3.06642 -0.00012 0.00000 0.00710 0.00719 -3.05923 D32 0.98078 0.00040 0.00000 0.00154 0.00162 0.98241 D33 3.05060 -0.00011 0.00000 0.00017 0.00028 3.05088 D34 -1.01720 0.00000 0.00000 0.00335 0.00354 -1.01366 D35 3.01364 0.00073 0.00000 0.00391 0.00368 3.01732 D36 -1.25024 0.00030 0.00000 0.00858 0.00867 -1.24157 D37 0.84437 0.00068 0.00000 0.01050 0.01064 0.85501 D38 -0.77038 0.00015 0.00000 0.00826 0.00801 -0.76237 D39 1.24893 -0.00028 0.00000 0.01293 0.01299 1.26192 D40 -2.93965 0.00010 0.00000 0.01485 0.01497 -2.92468 D41 1.12633 0.00132 0.00000 0.00155 0.00136 1.12769 D42 -3.13754 0.00089 0.00000 0.00623 0.00634 -3.13120 D43 -1.04293 0.00128 0.00000 0.00815 0.00832 -1.03462 D44 -2.88169 -0.00120 0.00000 0.01014 0.01027 -2.87142 D45 -0.87398 -0.00076 0.00000 0.00959 0.00959 -0.86439 D46 1.33439 -0.00070 0.00000 0.01138 0.01142 1.34580 D47 1.26721 -0.00040 0.00000 0.00758 0.00766 1.27487 D48 -3.00826 0.00005 0.00000 0.00703 0.00698 -3.00128 D49 -0.79990 0.00010 0.00000 0.00882 0.00881 -0.79109 D50 -0.80505 -0.00069 0.00000 0.00873 0.00868 -0.79638 D51 1.20266 -0.00024 0.00000 0.00818 0.00800 1.21065 D52 -2.87217 -0.00019 0.00000 0.00997 0.00983 -2.86234 D53 -1.49548 0.00094 0.00000 -0.03602 -0.03574 -1.53123 D54 2.76046 0.00067 0.00000 -0.03797 -0.03771 2.72275 D55 0.67520 0.00000 0.00000 -0.03916 -0.03883 0.63637 D56 -0.20995 0.00010 0.00000 -0.01983 -0.01984 -0.22980 D57 -2.32789 -0.00035 0.00000 -0.02650 -0.02638 -2.35426 D58 1.91442 -0.00058 0.00000 -0.02572 -0.02498 1.88943 D59 -2.37069 0.00079 0.00000 -0.01121 -0.01125 -2.38194 D60 1.79456 0.00034 0.00000 -0.01789 -0.01778 1.77678 D61 -0.24632 0.00011 0.00000 -0.01711 -0.01639 -0.26271 D62 1.85989 0.00061 0.00000 -0.01641 -0.01650 1.84339 D63 -0.25805 0.00016 0.00000 -0.02308 -0.02303 -0.28108 D64 -2.29893 -0.00007 0.00000 -0.02230 -0.02164 -2.32057 D65 -0.66460 0.00012 0.00000 0.04038 0.04028 -0.62432 D66 0.89399 -0.00138 0.00000 0.04625 0.04651 0.94050 D67 1.40297 -0.00050 0.00000 0.04063 0.04092 1.44389 D68 -0.75468 0.00011 0.00000 0.04850 0.04882 -0.70586 D69 -2.83529 -0.00057 0.00000 0.04701 0.04757 -2.78772 D70 0.79175 -0.00029 0.00000 -0.03491 -0.03524 0.75651 D71 -0.69737 0.00068 0.00000 -0.04818 -0.04855 -0.74592 D72 2.66094 -0.00020 0.00000 -0.01558 -0.01562 2.64532 D73 -2.88331 0.00057 0.00000 -0.00117 -0.00118 -2.88449 D74 -1.51598 0.00017 0.00000 -0.01502 -0.01502 -1.53101 D75 -0.77705 0.00094 0.00000 -0.00061 -0.00059 -0.77764 D76 0.53289 -0.00050 0.00000 -0.01566 -0.01593 0.51696 D77 1.27182 0.00027 0.00000 -0.00125 -0.00149 1.27033 D78 -1.71665 0.00033 0.00000 -0.05690 -0.05695 -1.77360 D79 2.45186 0.00069 0.00000 -0.05477 -0.05488 2.39698 D80 0.36974 0.00012 0.00000 -0.04927 -0.04923 0.32051 D81 1.65959 -0.00040 0.00000 0.04716 0.04714 1.70673 D82 -2.49299 -0.00079 0.00000 0.04111 0.04126 -2.45173 D83 -0.42067 -0.00021 0.00000 0.04337 0.04328 -0.37739 D84 -2.14911 -0.00187 0.00000 0.03769 0.03784 -2.11128 D85 2.24443 -0.00091 0.00000 0.04666 0.04679 2.29122 D86 -0.17721 -0.00017 0.00000 0.03604 0.03612 -0.14109 D87 2.32698 0.00188 0.00000 -0.02212 -0.02236 2.30462 D88 0.30597 0.00033 0.00000 -0.01870 -0.01885 0.28711 D89 -2.07542 0.00084 0.00000 -0.03158 -0.03172 -2.10714 D90 -0.12672 -0.00037 0.00000 -0.01042 -0.01049 -0.13720 D91 1.90009 0.00186 0.00000 -0.01689 -0.01698 1.88311 D92 -2.07062 0.00080 0.00000 -0.00380 -0.00391 -2.07453 D93 -2.10674 -0.00227 0.00000 -0.00444 -0.00436 -2.11110 D94 -0.07993 -0.00005 0.00000 -0.01091 -0.01085 -0.09078 D95 2.23254 -0.00111 0.00000 0.00218 0.00222 2.23476 D96 1.82256 -0.00110 0.00000 -0.01472 -0.01467 1.80789 D97 -2.43382 0.00113 0.00000 -0.02118 -0.02116 -2.45498 D98 -0.12134 0.00007 0.00000 -0.00810 -0.00809 -0.12944 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.139300 0.001800 NO RMS Displacement 0.023392 0.001200 NO Predicted change in Energy=-8.686529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415413 0.101401 -0.035218 2 6 0 0.411516 1.474302 0.020670 3 6 0 -0.590330 2.104798 0.822965 4 6 0 -0.544628 -0.588480 0.770185 5 1 0 1.017655 -0.432569 -0.767086 6 1 0 1.015701 2.065088 -0.664922 7 1 0 -0.665436 3.190795 0.780013 8 1 0 -0.603403 -1.672016 0.676589 9 6 0 -0.738771 -0.043016 2.175340 10 1 0 -1.572960 -0.550909 2.662599 11 1 0 0.164609 -0.289675 2.749973 12 6 0 -0.947542 1.493592 2.168407 13 1 0 -0.337687 1.958899 2.953688 14 1 0 -1.988142 1.744876 2.404753 15 6 0 -4.234923 0.892062 0.926599 16 1 0 -5.121795 0.818037 0.272732 17 1 0 -4.543758 1.022263 1.969078 18 8 0 -3.436023 1.997862 0.525312 19 8 0 -3.431031 -0.268290 0.807075 20 6 0 -2.365666 1.485713 -0.208390 21 1 0 -2.192822 1.987673 -1.153694 22 6 0 -2.400841 0.044641 -0.097294 23 1 0 -2.373496 -0.594097 -0.975370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374044 0.000000 3 C 2.400332 1.429999 0.000000 4 C 1.430485 2.393962 2.694183 0.000000 5 H 1.087865 2.150377 3.398839 2.197325 0.000000 6 H 2.147776 1.088166 2.189685 3.396408 2.499747 7 H 3.373009 2.163972 1.089438 3.781218 4.284282 8 H 2.165562 3.370401 3.779671 1.089157 2.499650 9 C 2.497912 2.875416 2.542451 1.519764 3.448863 10 H 3.414286 3.875489 3.376773 2.154091 4.299771 11 H 2.823673 3.259090 3.164932 2.124114 3.621851 12 C 2.941394 2.541689 1.520325 2.540155 4.023582 13 H 3.598751 3.065735 2.150604 3.361495 4.626038 14 H 3.798887 3.393438 2.141373 3.193759 4.882279 15 C 4.814131 4.769602 3.842463 3.979290 5.675631 16 H 5.591875 5.577791 4.742645 4.814167 6.351226 17 H 5.427574 5.343722 4.256178 4.474916 6.366509 18 O 4.329470 3.915652 2.863215 3.887067 5.235697 19 O 3.954903 4.291879 3.701538 2.904342 4.721840 20 C 3.111384 2.786636 2.144476 2.928492 3.929225 21 H 3.407624 2.902629 2.547327 3.613090 4.039084 22 C 2.817509 3.157086 2.892934 2.144502 3.516029 23 H 3.024172 3.609247 3.701043 2.528192 3.401379 6 7 8 9 10 6 H 0.000000 7 H 2.486217 0.000000 8 H 4.288018 4.864306 0.000000 9 C 3.948338 3.522761 2.217706 0.000000 10 H 4.961553 4.285799 2.478137 1.091442 0.000000 11 H 4.234475 4.084530 2.607610 1.098699 1.759268 12 C 3.494093 2.210818 3.516394 1.550741 2.194392 13 H 3.864877 2.519890 4.294103 2.185030 2.812430 14 H 4.306799 2.545587 4.071757 2.193198 2.347230 15 C 5.610525 4.248164 4.452520 3.828420 3.490259 16 H 6.332708 5.074096 5.174875 4.855124 4.492183 17 H 6.239634 4.599759 4.945307 3.956676 3.432416 18 O 4.608581 3.027228 4.638385 3.763368 3.812510 19 O 5.233055 4.428828 3.159581 3.028392 2.641074 20 C 3.460888 2.602888 3.722903 3.265879 3.608156 21 H 3.246461 2.742194 4.389705 4.161782 4.625226 22 C 4.009634 3.698591 2.603188 2.816917 2.942291 23 H 4.319063 4.508242 2.650303 3.592073 3.725258 11 12 13 14 15 11 H 0.000000 12 C 2.180628 0.000000 13 H 2.312981 1.097770 0.000000 14 H 2.982099 1.096290 1.752466 0.000000 15 C 4.906840 3.565220 4.520583 2.821393 0.000000 16 H 5.942207 4.634042 5.601498 3.901837 1.104339 17 H 4.949717 3.632444 4.420155 2.691311 1.095031 18 O 4.811080 3.024332 3.936777 2.385930 1.421994 19 O 4.087045 3.335442 4.374596 2.947430 1.416667 20 C 4.278575 2.767725 3.786204 2.652962 2.265997 21 H 5.097294 3.582065 4.506987 3.572588 3.114187 22 C 3.847107 3.056949 4.150840 3.053090 2.265025 23 H 4.518056 4.034244 5.108796 4.128502 3.048125 16 17 18 19 20 16 H 0.000000 17 H 1.803726 0.000000 18 O 2.073068 2.064784 0.000000 19 O 2.079498 2.062508 2.283607 0.000000 20 C 2.876372 3.114521 1.395091 2.289694 0.000000 21 H 3.461448 4.026242 2.089189 3.235297 1.084176 22 C 2.852832 3.133326 2.296586 1.406094 1.445776 23 H 3.332420 3.999053 3.177933 2.098008 2.216738 21 22 23 21 H 0.000000 22 C 2.221401 0.000000 23 H 2.594220 1.086164 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.124051 -0.409565 -0.899426 2 6 0 2.043927 0.925985 -0.586567 3 6 0 1.019584 1.336068 0.323076 4 6 0 1.215554 -1.292397 -0.234949 5 1 0 2.745027 -0.761258 -1.720494 6 1 0 2.604395 1.668654 -1.150858 7 1 0 0.883084 2.404696 0.485177 8 1 0 1.216353 -2.340750 -0.530277 9 6 0 1.010745 -1.032051 1.248276 10 1 0 0.213242 -1.669543 1.634072 11 1 0 1.934471 -1.329465 1.763462 12 6 0 0.716030 0.463976 1.530842 13 1 0 1.309722 0.808289 2.387626 14 1 0 -0.333628 0.606030 1.813492 15 6 0 -2.549439 -0.082905 0.208562 16 1 0 -3.439800 -0.084148 -0.444753 17 1 0 -2.850514 -0.168416 1.257912 18 8 0 -1.819505 1.122739 0.019658 19 8 0 -1.683469 -1.151934 -0.129402 20 6 0 -0.732447 0.819806 -0.800595 21 1 0 -0.601241 1.499146 -1.635292 22 6 0 -0.685175 -0.616139 -0.962130 23 1 0 -0.634299 -1.076349 -1.944662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9648688 1.0218363 0.9508552 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.8821696742 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= 9.96D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003972 0.004340 -0.000549 Ang= -0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495401113 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0097 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 -0.000370039 0.000518804 -0.000068186 2 6 -0.000064826 -0.000475638 0.000254361 3 6 -0.022299347 -0.007277331 -0.013293490 4 6 -0.024123582 0.008683805 -0.012152874 5 1 -0.000015609 0.000050355 -0.000033646 6 1 -0.000005145 0.000023031 0.000043623 7 1 -0.000213107 -0.000029602 -0.000217587 8 1 0.000265828 -0.000002818 0.000207725 9 6 0.001377350 -0.000400459 0.000097737 10 1 -0.001885374 -0.000187513 0.000732709 11 1 -0.000389986 -0.000484356 0.000437306 12 6 -0.000141880 -0.000198662 0.000322231 13 1 0.000501279 -0.000205334 -0.000221836 14 1 0.000750901 0.001510359 0.000200147 15 6 0.000477684 -0.000212715 0.000564731 16 1 0.000353799 -0.000085913 -0.000099928 17 1 0.000713142 -0.000494317 -0.000558757 18 8 -0.000898419 0.000606028 0.000305715 19 8 -0.000276183 0.000310469 -0.001542128 20 6 0.022224061 0.007320514 0.013116343 21 1 -0.000558740 0.000012220 -0.000088959 22 6 0.024839013 -0.009060783 0.011940519 23 1 -0.000260819 0.000079857 0.000054243 ------------------------------------------------------------------- Cartesian Forces: Max 0.024839013 RMS 0.006713896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025111413 RMS 0.002748387 Search for a saddle point. Step number 20 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 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00098 0.00117 0.00254 0.00600 0.01327 Eigenvalues --- 0.01358 0.01429 0.01456 0.01598 0.01805 Eigenvalues --- 0.02187 0.02211 0.02307 0.02344 0.02575 Eigenvalues --- 0.03251 0.03298 0.03577 0.03809 0.04257 Eigenvalues --- 0.04544 0.04981 0.05094 0.05237 0.05277 Eigenvalues --- 0.05726 0.06104 0.06542 0.07838 0.08359 Eigenvalues --- 0.08777 0.09405 0.10869 0.11761 0.11960 Eigenvalues --- 0.12496 0.15502 0.15988 0.16377 0.18515 Eigenvalues --- 0.22514 0.23774 0.25261 0.25945 0.27280 Eigenvalues --- 0.27847 0.29439 0.30372 0.30933 0.31560 Eigenvalues --- 0.32949 0.33774 0.35161 0.35174 0.36030 Eigenvalues --- 0.36122 0.38804 0.38923 0.40447 0.40606 Eigenvalues --- 0.427401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D81 D82 D83 1 0.65889 0.19602 -0.16195 -0.16168 -0.14932 D79 D78 D80 A41 A32 1 0.14752 0.14657 0.14120 -0.13260 0.12381 RFO step: Lambda0=8.481816048D-04 Lambda=-6.55154879D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.02126976 RMS(Int)= 0.00105913 Iteration 2 RMS(Cart)= 0.00093615 RMS(Int)= 0.00022191 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00022191 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59657 -0.00210 0.00000 -0.00017 -0.00002 2.59655 R2 2.70323 -0.00070 0.00000 0.00041 0.00050 2.70372 R3 2.05577 -0.00001 0.00000 0.00001 0.00001 2.05578 R4 2.70231 -0.00119 0.00000 0.00073 0.00079 2.70310 R5 2.05634 -0.00002 0.00000 0.00000 0.00000 2.05634 R6 2.05874 -0.00001 0.00000 -0.00006 -0.00006 2.05868 R7 2.87300 -0.00004 0.00000 -0.00010 -0.00026 2.87274 R8 4.05247 -0.02410 0.00000 0.00000 0.00000 4.05247 R9 2.05821 -0.00003 0.00000 -0.00007 -0.00007 2.05814 R10 2.87194 0.00056 0.00000 -0.00147 -0.00150 2.87044 R11 4.05252 -0.02511 0.00000 0.00000 0.00000 4.05252 R12 2.06253 0.00048 0.00000 -0.00203 -0.00231 2.06021 R13 2.07624 0.00002 0.00000 0.00010 0.00010 2.07634 R14 2.93048 0.00057 0.00000 -0.00006 -0.00057 2.92991 R15 6.48633 -0.00272 0.00000 0.19437 0.19456 6.68089 R16 2.07449 0.00003 0.00000 0.00005 0.00005 2.07454 R17 2.07169 -0.00193 0.00000 0.00079 0.00043 2.07212 R18 5.08584 -0.00178 0.00000 0.21383 0.21370 5.29954 R19 2.08690 -0.00022 0.00000 0.00071 0.00071 2.08761 R20 2.06931 -0.00014 0.00000 0.00160 0.00182 2.07113 R21 2.68718 0.00026 0.00000 -0.00081 -0.00076 2.68642 R22 2.67711 0.00096 0.00000 0.00200 0.00201 2.67912 R23 2.63634 0.00145 0.00000 0.00227 0.00244 2.63878 R24 2.65713 0.00050 0.00000 0.00457 0.00475 2.66188 R25 2.04880 -0.00001 0.00000 0.00038 0.00038 2.04917 R26 2.73212 0.00289 0.00000 0.00200 0.00197 2.73409 R27 2.05255 -0.00010 0.00000 0.00023 0.00023 2.05278 A1 2.04549 0.00008 0.00000 -0.00035 -0.00038 2.04511 A2 2.11691 -0.00015 0.00000 -0.00007 -0.00005 2.11685 A3 2.11017 0.00003 0.00000 0.00038 0.00039 2.11056 A4 2.05482 -0.00034 0.00000 0.00069 0.00063 2.05545 A5 2.11212 0.00013 0.00000 -0.00027 -0.00025 2.11187 A6 2.09798 0.00013 0.00000 -0.00028 -0.00024 2.09773 A7 2.05521 -0.00020 0.00000 -0.00084 -0.00078 2.05443 A8 2.07586 0.00036 0.00000 -0.00021 -0.00028 2.07558 A9 1.75472 -0.00167 0.00000 -0.00073 -0.00066 1.75406 A10 2.00363 -0.00033 0.00000 0.00116 0.00119 2.00482 A11 1.78415 0.00068 0.00000 0.00038 0.00035 1.78451 A12 1.68609 0.00139 0.00000 0.00023 0.00015 1.68625 A13 2.05739 -0.00031 0.00000 0.00005 0.00009 2.05748 A14 2.01885 0.00060 0.00000 -0.00136 -0.00145 2.01740 A15 1.78316 -0.00155 0.00000 -0.00237 -0.00229 1.78088 A16 2.01487 -0.00054 0.00000 0.00027 0.00034 2.01521 A17 1.78466 0.00053 0.00000 0.00014 0.00009 1.78474 A18 1.72893 0.00149 0.00000 0.00397 0.00390 1.73283 A19 1.92132 -0.00019 0.00000 -0.00116 -0.00108 1.92024 A20 1.87335 0.00087 0.00000 -0.00109 -0.00103 1.87231 A21 1.94841 -0.00160 0.00000 0.00104 0.00111 1.94953 A22 1.86551 -0.00061 0.00000 -0.00056 -0.00041 1.86510 A23 1.93928 0.00098 0.00000 0.00243 0.00212 1.94140 A24 1.91292 0.00060 0.00000 -0.00087 -0.00090 1.91202 A25 1.93695 -0.00165 0.00000 0.00033 -0.00030 1.93665 A26 1.95054 -0.00001 0.00000 -0.00076 -0.00061 1.94993 A27 1.90935 0.00036 0.00000 0.00028 0.00028 1.90963 A28 1.89828 -0.00116 0.00000 -0.00080 -0.00077 1.89751 A29 1.91986 0.00024 0.00000 -0.00064 -0.00066 1.91919 A30 1.93259 0.00070 0.00000 0.00131 0.00102 1.93360 A31 1.85037 -0.00014 0.00000 0.00068 0.00082 1.85119 A32 2.50630 -0.00156 0.00000 -0.00901 -0.00947 2.49683 A33 1.92319 -0.00040 0.00000 -0.00038 -0.00049 1.92271 A34 1.91370 0.00004 0.00000 -0.00140 -0.00139 1.91231 A35 1.92928 -0.00018 0.00000 -0.00146 -0.00126 1.92802 A36 1.91203 0.00003 0.00000 0.00347 0.00391 1.91594 A37 1.91532 0.00108 0.00000 0.00445 0.00456 1.91988 A38 1.86955 -0.00057 0.00000 -0.00472 -0.00542 1.86413 A39 0.75025 0.00100 0.00000 -0.02563 -0.02505 0.72519 A40 1.46435 -0.00243 0.00000 -0.04620 -0.04659 1.41776 A41 1.48893 -0.00269 0.00000 -0.05252 -0.05257 1.43636 A42 1.86918 0.00059 0.00000 -0.00773 -0.00860 1.86058 A43 1.86265 0.00132 0.00000 -0.01096 -0.01170 1.85095 A44 1.85069 0.00147 0.00000 0.00014 0.00033 1.85101 A45 1.72510 -0.00108 0.00000 -0.00018 -0.00025 1.72485 A46 1.84516 0.00093 0.00000 0.00027 0.00031 1.84547 A47 1.99424 -0.00064 0.00000 0.00173 0.00184 1.99608 A48 1.88266 -0.00028 0.00000 -0.00193 -0.00219 1.88047 A49 2.13218 0.00002 0.00000 0.00009 0.00015 2.13233 A50 1.88419 0.00205 0.00000 0.00078 0.00099 1.88518 A51 1.87999 0.00112 0.00000 0.00005 0.00001 1.88001 A52 1.70279 -0.00139 0.00000 -0.00123 -0.00121 1.70158 A53 1.86406 -0.00106 0.00000 -0.00198 -0.00218 1.86188 A54 1.99054 -0.00049 0.00000 0.00303 0.00305 1.99359 A55 2.12166 0.00032 0.00000 -0.00050 -0.00046 2.12120 D1 -0.05364 -0.00006 0.00000 0.00039 0.00042 -0.05323 D2 -2.99139 0.00034 0.00000 -0.00034 -0.00032 -2.99171 D3 2.93321 -0.00044 0.00000 0.00013 0.00013 2.93334 D4 -0.00454 -0.00004 0.00000 -0.00061 -0.00060 -0.00514 D5 3.06062 -0.00051 0.00000 0.00054 0.00051 3.06113 D6 -0.73517 -0.00109 0.00000 -0.00091 -0.00088 -0.73605 D7 1.12189 0.00000 0.00000 0.00189 0.00185 1.12374 D8 0.07314 -0.00012 0.00000 0.00085 0.00084 0.07397 D9 2.56053 -0.00070 0.00000 -0.00061 -0.00056 2.55997 D10 -1.86559 0.00039 0.00000 0.00219 0.00218 -1.86342 D11 -3.02415 0.00048 0.00000 -0.00038 -0.00037 -3.02453 D12 0.70453 0.00090 0.00000 -0.00096 -0.00098 0.70355 D13 -1.10509 0.00016 0.00000 -0.00071 -0.00067 -1.10576 D14 -0.08468 0.00008 0.00000 0.00035 0.00035 -0.08433 D15 -2.63918 0.00050 0.00000 -0.00023 -0.00025 -2.63944 D16 1.83438 -0.00024 0.00000 0.00002 0.00006 1.83444 D17 -0.51328 -0.00079 0.00000 0.00253 0.00248 -0.51080 D18 1.61723 -0.00025 0.00000 0.00141 0.00143 1.61866 D19 -2.65223 -0.00086 0.00000 0.00193 0.00214 -2.65009 D20 -3.08443 -0.00042 0.00000 0.00260 0.00252 -3.08191 D21 -0.95392 0.00013 0.00000 0.00148 0.00147 -0.95245 D22 1.05981 -0.00049 0.00000 0.00200 0.00217 1.06197 D23 1.33549 -0.00182 0.00000 0.00175 0.00173 1.33721 D24 -2.81719 -0.00128 0.00000 0.00063 0.00068 -2.81651 D25 -0.80346 -0.00189 0.00000 0.00115 0.00138 -0.80209 D26 3.09654 0.00096 0.00000 -0.00619 -0.00639 3.09015 D27 -1.11817 0.00031 0.00000 -0.00432 -0.00437 -1.12254 D28 1.10048 0.00021 0.00000 -0.00419 -0.00419 1.09628 D29 -1.06316 0.00037 0.00000 -0.00724 -0.00736 -1.07052 D30 1.00531 -0.00028 0.00000 -0.00537 -0.00534 0.99998 D31 -3.05923 -0.00038 0.00000 -0.00524 -0.00516 -3.06439 D32 0.98241 0.00061 0.00000 -0.00585 -0.00598 0.97643 D33 3.05088 -0.00004 0.00000 -0.00399 -0.00396 3.04692 D34 -1.01366 -0.00014 0.00000 -0.00386 -0.00378 -1.01744 D35 3.01732 0.00044 0.00000 0.00587 0.00559 3.02291 D36 -1.24157 0.00009 0.00000 0.00399 0.00397 -1.23761 D37 0.85501 0.00044 0.00000 0.00284 0.00286 0.85787 D38 -0.76237 -0.00006 0.00000 0.00439 0.00416 -0.75821 D39 1.26192 -0.00040 0.00000 0.00251 0.00254 1.26446 D40 -2.92468 -0.00005 0.00000 0.00136 0.00143 -2.92325 D41 1.12769 0.00120 0.00000 0.00684 0.00654 1.13423 D42 -3.13120 0.00086 0.00000 0.00496 0.00491 -3.12629 D43 -1.03462 0.00120 0.00000 0.00381 0.00380 -1.03082 D44 -2.87142 -0.00114 0.00000 -0.00385 -0.00373 -2.87515 D45 -0.86439 -0.00078 0.00000 -0.00574 -0.00576 -0.87015 D46 1.34580 -0.00066 0.00000 -0.00689 -0.00688 1.33893 D47 1.27487 -0.00039 0.00000 -0.00302 -0.00297 1.27190 D48 -3.00128 -0.00003 0.00000 -0.00492 -0.00500 -3.00628 D49 -0.79109 0.00009 0.00000 -0.00607 -0.00611 -0.79720 D50 -0.79638 -0.00047 0.00000 -0.00469 -0.00467 -0.80105 D51 1.21065 -0.00011 0.00000 -0.00658 -0.00670 1.20396 D52 -2.86234 0.00001 0.00000 -0.00773 -0.00781 -2.87015 D53 -1.53123 0.00166 0.00000 0.02576 0.02606 -1.50517 D54 2.72275 0.00107 0.00000 0.02796 0.02807 2.75082 D55 0.63637 0.00017 0.00000 0.02798 0.02821 0.66458 D56 -0.22980 0.00034 0.00000 -0.00328 -0.00329 -0.23308 D57 -2.35426 -0.00027 0.00000 -0.00268 -0.00277 -2.35703 D58 1.88943 -0.00067 0.00000 -0.00391 -0.00398 1.88545 D59 -2.38194 0.00103 0.00000 -0.00430 -0.00424 -2.38618 D60 1.77678 0.00041 0.00000 -0.00370 -0.00372 1.77305 D61 -0.26271 0.00002 0.00000 -0.00493 -0.00493 -0.26765 D62 1.84339 0.00081 0.00000 -0.00455 -0.00446 1.83892 D63 -0.28108 0.00020 0.00000 -0.00395 -0.00395 -0.28503 D64 -2.32057 -0.00019 0.00000 -0.00518 -0.00516 -2.32572 D65 -0.62432 -0.00004 0.00000 -0.02315 -0.02346 -0.64778 D66 0.94050 -0.00148 0.00000 -0.04825 -0.04791 0.89259 D67 1.44389 -0.00032 0.00000 -0.03274 -0.03287 1.41102 D68 -0.70586 0.00003 0.00000 -0.03211 -0.03225 -0.73812 D69 -2.78772 -0.00056 0.00000 -0.03245 -0.03250 -2.82022 D70 0.75651 -0.00013 0.00000 0.02789 0.02798 0.78449 D71 -0.74592 0.00057 0.00000 0.03924 0.03902 -0.70690 D72 2.64532 -0.00058 0.00000 0.01834 0.01755 2.66288 D73 -2.88449 0.00062 0.00000 -0.00355 -0.00294 -2.88743 D74 -1.53101 -0.00076 0.00000 0.01857 0.01803 -1.51298 D75 -0.77764 0.00044 0.00000 -0.00331 -0.00246 -0.78011 D76 0.51696 -0.00081 0.00000 0.01748 0.01644 0.53340 D77 1.27033 0.00039 0.00000 -0.00440 -0.00405 1.26627 D78 -1.77360 0.00052 0.00000 0.07401 0.07412 -1.69948 D79 2.39698 0.00097 0.00000 0.07318 0.07312 2.47010 D80 0.32051 -0.00001 0.00000 0.06869 0.06867 0.38918 D81 1.70673 -0.00052 0.00000 -0.06994 -0.07007 1.63666 D82 -2.45173 -0.00042 0.00000 -0.06842 -0.06848 -2.52020 D83 -0.37739 -0.00012 0.00000 -0.06457 -0.06445 -0.44184 D84 -2.11128 -0.00184 0.00000 -0.04473 -0.04464 -2.15592 D85 2.29122 -0.00112 0.00000 -0.04536 -0.04536 2.24586 D86 -0.14109 -0.00020 0.00000 -0.04522 -0.04512 -0.18621 D87 2.30462 0.00169 0.00000 0.03512 0.03485 2.33947 D88 0.28711 -0.00007 0.00000 0.03567 0.03545 0.32256 D89 -2.10714 0.00095 0.00000 0.03553 0.03542 -2.07172 D90 -0.13720 -0.00016 0.00000 0.00514 0.00517 -0.13204 D91 1.88311 0.00223 0.00000 0.00507 0.00523 1.88835 D92 -2.07453 0.00061 0.00000 0.00699 0.00700 -2.06752 D93 -2.11110 -0.00216 0.00000 0.00571 0.00562 -2.10547 D94 -0.09078 0.00023 0.00000 0.00564 0.00569 -0.08509 D95 2.23476 -0.00139 0.00000 0.00756 0.00746 2.24222 D96 1.80789 -0.00082 0.00000 0.00517 0.00517 1.81306 D97 -2.45498 0.00157 0.00000 0.00510 0.00524 -2.44974 D98 -0.12944 -0.00005 0.00000 0.00702 0.00701 -0.12243 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.162676 0.001800 NO RMS Displacement 0.021797 0.001200 NO Predicted change in Energy= 7.972306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409155 0.098434 -0.041090 2 6 0 0.408330 1.471367 0.013928 3 6 0 -0.584260 2.105209 0.825779 4 6 0 -0.544769 -0.588801 0.774249 5 1 0 1.003198 -0.437064 -0.778529 6 1 0 1.007336 2.060357 -0.677727 7 1 0 -0.656387 3.191347 0.782146 8 1 0 -0.606481 -1.672305 0.682634 9 6 0 -0.721811 -0.041147 2.179951 10 1 0 -1.547844 -0.549830 2.677432 11 1 0 0.189190 -0.286779 2.742972 12 6 0 -0.930021 1.495239 2.174615 13 1 0 -0.312433 1.959849 2.954283 14 1 0 -1.968553 1.748059 2.419340 15 6 0 -4.252616 0.888677 0.907231 16 1 0 -5.095161 0.813283 0.196714 17 1 0 -4.629842 1.012135 1.928827 18 8 0 -3.434261 1.997828 0.559375 19 8 0 -3.433352 -0.265727 0.829018 20 6 0 -2.370417 1.489647 -0.188867 21 1 0 -2.207052 1.994614 -1.134484 22 6 0 -2.405334 0.047223 -0.081705 23 1 0 -2.380970 -0.588664 -0.962087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374035 0.000000 3 C 2.401141 1.430416 0.000000 4 C 1.430749 2.393905 2.694792 0.000000 5 H 1.087870 2.150341 3.399555 2.197805 0.000000 6 H 2.147620 1.088166 2.189912 3.396367 2.499459 7 H 3.373308 2.163819 1.089405 3.781804 4.284308 8 H 2.165828 3.370413 3.780290 1.089120 2.500377 9 C 2.496316 2.873425 2.541564 1.518969 3.447465 10 H 3.411811 3.873772 3.377329 2.151693 4.296999 11 H 2.819180 3.253733 3.161559 2.122683 3.617480 12 C 2.941735 2.541716 1.520189 2.540210 4.023952 13 H 3.599696 3.066561 2.150709 3.361866 4.627090 14 H 3.798483 3.392954 2.140855 3.192867 4.881847 15 C 4.822438 4.781416 3.865672 3.993589 5.676527 16 H 5.555632 5.545710 4.734240 4.796400 6.301147 17 H 5.486977 5.409335 4.333389 4.536944 6.415691 18 O 4.328984 3.916654 2.864439 3.884068 5.235430 19 O 3.956584 4.294227 3.706572 2.907110 4.721921 20 C 3.111805 2.786197 2.144477 2.929254 3.929528 21 H 3.411092 2.903939 2.547218 3.616695 4.042953 22 C 2.815247 3.155002 2.893984 2.144502 3.512575 23 H 3.017471 3.602294 3.698862 2.527152 3.392531 6 7 8 9 10 6 H 0.000000 7 H 2.485627 0.000000 8 H 4.288095 4.864926 0.000000 9 C 3.946213 3.522380 2.217190 0.000000 10 H 4.959750 4.287565 2.474940 1.090218 0.000000 11 H 4.228426 4.081323 2.607252 1.098750 1.758062 12 C 3.494076 2.211477 3.516250 1.550439 2.194729 13 H 3.865667 2.520530 4.294111 2.184300 2.810939 14 H 4.306422 2.546618 4.070660 2.193839 2.350298 15 C 5.617118 4.272095 4.461319 3.866649 3.538179 16 H 6.289699 5.069579 5.153883 4.877445 4.538226 17 H 6.298465 4.674632 4.994661 4.055265 3.535372 18 O 4.611086 3.031616 4.634804 3.760461 3.812518 19 O 5.234564 4.434534 3.160868 3.037748 2.655653 20 C 3.460334 2.603180 3.724100 3.266884 3.612722 21 H 3.247343 2.740475 4.394319 4.163622 4.630276 22 C 4.006777 3.700077 2.603241 2.820842 2.950356 23 H 4.310312 4.506109 2.651074 3.595133 3.733859 11 12 13 14 15 11 H 0.000000 12 C 2.179736 0.000000 13 H 2.311626 1.097798 0.000000 14 H 2.983481 1.096520 1.753212 0.000000 15 C 4.947857 3.607467 4.567590 2.870881 0.000000 16 H 5.968076 4.661067 5.638554 3.948361 1.104717 17 H 5.056984 3.739315 4.537592 2.804398 1.095993 18 O 4.808006 3.022055 3.934824 2.381209 1.421592 19 O 4.097131 3.343396 4.382930 2.954674 1.417731 20 C 4.278195 2.767818 3.786262 2.651606 2.259484 21 H 5.097195 3.581944 4.506529 3.570342 3.094516 22 C 3.849924 3.060111 4.153985 3.055953 2.257984 23 H 4.519327 4.035691 5.109962 4.130910 3.029843 16 17 18 19 20 16 H 0.000000 17 H 1.804516 0.000000 18 O 2.072018 2.067947 0.000000 19 O 2.079827 2.067390 2.279559 0.000000 20 C 2.833791 3.133312 1.396380 2.290689 0.000000 21 H 3.392463 4.027288 2.091701 3.235474 1.084377 22 C 2.810611 3.149878 2.296635 1.408608 1.446820 23 H 3.267279 3.997170 3.180284 2.102344 2.217512 21 22 23 21 H 0.000000 22 C 2.222609 0.000000 23 H 2.594859 1.086286 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116747 -0.420971 -0.909145 2 6 0 2.040755 0.917924 -0.609885 3 6 0 1.026478 1.339478 0.306426 4 6 0 1.214220 -1.295628 -0.225433 5 1 0 2.728766 -0.781888 -1.732937 6 1 0 2.596172 1.653812 -1.187887 7 1 0 0.893739 2.410127 0.457728 8 1 0 1.211233 -2.347247 -0.508752 9 6 0 1.027526 -1.017943 1.256222 10 1 0 0.238197 -1.653322 1.658503 11 1 0 1.958782 -1.307514 1.762346 12 6 0 0.734569 0.480441 1.526188 13 1 0 1.336733 0.833299 2.373567 14 1 0 -0.312706 0.626019 1.816666 15 6 0 -2.567382 -0.079310 0.185437 16 1 0 -3.414667 -0.074949 -0.523427 17 1 0 -2.936024 -0.161389 1.214303 18 8 0 -1.816775 1.118881 0.037616 19 8 0 -1.686717 -1.152726 -0.101213 20 6 0 -0.737392 0.813515 -0.793986 21 1 0 -0.615932 1.487223 -1.634960 22 6 0 -0.690889 -0.624553 -0.945923 23 1 0 -0.644132 -1.091133 -1.925788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9679212 1.0181841 0.9475010 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.5147908304 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= 9.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004633 -0.001970 0.000250 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495243600 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0097 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 -0.000457817 0.000685838 -0.000118372 2 6 -0.000081144 -0.000558237 0.000216384 3 6 -0.022538917 -0.007397689 -0.013137910 4 6 -0.024174922 0.008787939 -0.012474477 5 1 -0.000011269 0.000053773 -0.000023010 6 1 -0.000005241 0.000028337 0.000045404 7 1 -0.000254859 -0.000030877 -0.000157870 8 1 0.000248736 -0.000007810 0.000174660 9 6 0.001779815 -0.000216771 0.000135382 10 1 -0.002606042 -0.000286852 0.001206677 11 1 -0.000372861 -0.000525251 0.000448163 12 6 -0.000413943 -0.000015683 0.000415842 13 1 0.000491043 -0.000158135 -0.000287328 14 1 0.000826705 0.001224489 0.000109063 15 6 0.000692601 -0.000748333 0.000771134 16 1 0.000311840 -0.000203064 0.000022634 17 1 0.001841597 -0.000597834 -0.001189714 18 8 -0.001160747 0.000780254 0.000357430 19 8 -0.000548719 0.001045217 -0.001880136 20 6 0.022531523 0.007233837 0.013006980 21 1 -0.000486945 -0.000032175 -0.000105391 22 6 0.024851542 -0.009108052 0.012379321 23 1 -0.000461976 0.000047078 0.000085133 ------------------------------------------------------------------- Cartesian Forces: Max 0.024851542 RMS 0.006774120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025090100 RMS 0.002768325 Search for a saddle point. Step number 21 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 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00138 0.00107 0.00280 0.00725 0.01326 Eigenvalues --- 0.01360 0.01429 0.01451 0.01649 0.01830 Eigenvalues --- 0.02193 0.02252 0.02311 0.02400 0.02571 Eigenvalues --- 0.03233 0.03306 0.03588 0.03806 0.04251 Eigenvalues --- 0.04553 0.04985 0.05139 0.05236 0.05282 Eigenvalues --- 0.05764 0.06099 0.06640 0.07867 0.08405 Eigenvalues --- 0.08764 0.09400 0.10852 0.11761 0.11956 Eigenvalues --- 0.12511 0.15661 0.15949 0.16351 0.19070 Eigenvalues --- 0.22477 0.23775 0.25331 0.26082 0.27297 Eigenvalues --- 0.27760 0.29378 0.30376 0.30923 0.31471 Eigenvalues --- 0.32917 0.33799 0.35161 0.35173 0.36030 Eigenvalues --- 0.36122 0.38805 0.38923 0.40430 0.40602 Eigenvalues --- 0.427471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D61 D60 D64 1 0.48453 -0.25630 -0.19783 -0.19558 -0.19185 D63 D59 D62 D58 D57 1 -0.18960 -0.18179 -0.17581 -0.16902 -0.16676 RFO step: Lambda0=6.707611578D-04 Lambda=-2.62574214D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.03137307 RMS(Int)= 0.00143938 Iteration 2 RMS(Cart)= 0.00133433 RMS(Int)= 0.00047584 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00047583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047583 Iteration 1 RMS(Cart)= 0.00008284 RMS(Int)= 0.00003673 Iteration 2 RMS(Cart)= 0.00002084 RMS(Int)= 0.00004032 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00004286 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00004384 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00004419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59655 -0.00225 0.00000 -0.00487 -0.00480 2.59175 R2 2.70372 -0.00071 0.00000 0.00164 0.00167 2.70539 R3 2.05578 -0.00002 0.00000 -0.00010 -0.00010 2.05568 R4 2.70310 -0.00122 0.00000 -0.00015 -0.00009 2.70300 R5 2.05634 -0.00002 0.00000 0.00009 0.00009 2.05642 R6 2.05868 -0.00001 0.00000 -0.00009 -0.00009 2.05858 R7 2.87274 -0.00008 0.00000 0.00285 0.00302 2.87576 R8 4.05247 -0.02427 0.00000 0.00000 0.00000 4.05248 R9 2.05814 -0.00002 0.00000 -0.00031 -0.00031 2.05783 R10 2.87044 0.00094 0.00000 0.01562 0.01599 2.88643 R11 4.05252 -0.02509 0.00000 0.00000 0.00000 4.05252 R12 2.06021 0.00100 0.00000 0.01552 0.01599 2.07620 R13 2.07634 0.00004 0.00000 0.00024 0.00024 2.07658 R14 2.92991 0.00060 0.00000 0.00397 0.00445 2.93436 R15 6.68089 -0.00321 0.00000 0.14885 0.14911 6.83000 R16 2.07454 0.00001 0.00000 -0.00028 -0.00028 2.07426 R17 2.07212 -0.00227 0.00000 0.00012 0.00090 2.07303 R18 5.29954 -0.00200 0.00000 -0.21474 -0.21414 5.08541 R19 2.08761 -0.00024 0.00000 -0.00114 -0.00114 2.08647 R20 2.07113 -0.00056 0.00000 -0.01129 -0.01204 2.05908 R21 2.68642 0.00023 0.00000 0.00148 0.00161 2.68803 R22 2.67912 0.00026 0.00000 -0.01579 -0.01680 2.66232 R23 2.63878 0.00145 0.00000 -0.00272 -0.00272 2.63606 R24 2.66188 0.00009 0.00000 -0.00931 -0.01032 2.65156 R25 2.04917 0.00000 0.00000 -0.00030 -0.00030 2.04888 R26 2.73409 0.00280 0.00000 0.00290 0.00274 2.73684 R27 2.05278 -0.00011 0.00000 0.00089 0.00089 2.05368 A1 2.04511 0.00008 0.00000 -0.00007 -0.00029 2.04482 A2 2.11685 -0.00016 0.00000 0.00035 0.00044 2.11729 A3 2.11056 0.00003 0.00000 0.00055 0.00065 2.11121 A4 2.05545 -0.00033 0.00000 0.00055 0.00038 2.05583 A5 2.11187 0.00013 0.00000 0.00034 0.00043 2.11229 A6 2.09773 0.00012 0.00000 -0.00218 -0.00210 2.09563 A7 2.05443 -0.00021 0.00000 0.00070 0.00079 2.05522 A8 2.07558 0.00042 0.00000 0.00673 0.00646 2.08204 A9 1.75406 -0.00171 0.00000 -0.01239 -0.01236 1.74170 A10 2.00482 -0.00037 0.00000 -0.00267 -0.00261 2.00221 A11 1.78451 0.00065 0.00000 0.00314 0.00319 1.78770 A12 1.68625 0.00143 0.00000 0.00130 0.00141 1.68766 A13 2.05748 -0.00030 0.00000 0.00074 0.00076 2.05824 A14 2.01740 0.00064 0.00000 -0.01471 -0.01498 2.00242 A15 1.78088 -0.00160 0.00000 -0.00535 -0.00532 1.77555 A16 2.01521 -0.00059 0.00000 0.00348 0.00363 2.01884 A17 1.78474 0.00053 0.00000 -0.00250 -0.00269 1.78205 A18 1.73283 0.00152 0.00000 0.02479 0.02490 1.75773 A19 1.92024 -0.00016 0.00000 0.02582 0.02753 1.94776 A20 1.87231 0.00099 0.00000 -0.00704 -0.00756 1.86476 A21 1.94953 -0.00178 0.00000 -0.01153 -0.01268 1.93685 A22 1.86510 -0.00068 0.00000 -0.00526 -0.00565 1.85945 A23 1.94140 0.00106 0.00000 -0.00310 -0.00351 1.93789 A24 1.91202 0.00062 0.00000 0.00111 0.00183 1.91385 A25 1.93665 -0.00195 0.00000 -0.08871 -0.08789 1.84876 A26 1.94993 0.00005 0.00000 -0.00270 -0.00356 1.94637 A27 1.90963 0.00034 0.00000 0.00419 0.00439 1.91402 A28 1.89751 -0.00131 0.00000 -0.00616 -0.00645 1.89106 A29 1.91919 0.00021 0.00000 0.00370 0.00395 1.92315 A30 1.93360 0.00075 0.00000 0.00392 0.00475 1.93835 A31 1.85119 -0.00007 0.00000 -0.00300 -0.00312 1.84807 A32 2.49683 -0.00171 0.00000 0.07125 0.07135 2.56818 A33 1.92271 -0.00042 0.00000 0.00928 0.00952 1.93222 A34 1.91231 0.00012 0.00000 -0.00419 -0.00411 1.90820 A35 1.92802 -0.00025 0.00000 0.00546 0.00539 1.93341 A36 1.91594 -0.00019 0.00000 0.00087 0.00113 1.91707 A37 1.91988 0.00113 0.00000 -0.02059 -0.02137 1.89852 A38 1.86413 -0.00040 0.00000 0.00907 0.00936 1.87349 A39 0.72519 0.00108 0.00000 -0.00791 -0.00937 0.71582 A40 1.41776 -0.00212 0.00000 0.04722 0.04765 1.46541 A41 1.43636 -0.00245 0.00000 0.02708 0.02749 1.46386 A42 1.86058 0.00035 0.00000 -0.00034 -0.00117 1.85941 A43 1.85095 0.00141 0.00000 0.00447 0.00423 1.85518 A44 1.85101 0.00153 0.00000 -0.00233 -0.00225 1.84877 A45 1.72485 -0.00112 0.00000 0.00557 0.00577 1.73062 A46 1.84547 0.00097 0.00000 -0.00227 -0.00256 1.84290 A47 1.99608 -0.00064 0.00000 0.00109 0.00125 1.99733 A48 1.88047 -0.00031 0.00000 -0.00052 -0.00078 1.87969 A49 2.13233 0.00003 0.00000 -0.00160 -0.00150 2.13083 A50 1.88518 0.00220 0.00000 0.01029 0.00976 1.89494 A51 1.88001 0.00107 0.00000 -0.00211 -0.00230 1.87771 A52 1.70158 -0.00138 0.00000 0.00776 0.00802 1.70959 A53 1.86188 -0.00106 0.00000 0.00123 0.00146 1.86335 A54 1.99359 -0.00057 0.00000 -0.00943 -0.00960 1.98398 A55 2.12120 0.00032 0.00000 -0.00440 -0.00423 2.11697 D1 -0.05323 -0.00010 0.00000 -0.01487 -0.01477 -0.06800 D2 -2.99171 0.00033 0.00000 -0.00751 -0.00747 -2.99919 D3 2.93334 -0.00045 0.00000 -0.00883 -0.00883 2.92452 D4 -0.00514 -0.00003 0.00000 -0.00147 -0.00153 -0.00667 D5 3.06113 -0.00050 0.00000 0.00474 0.00450 3.06564 D6 -0.73605 -0.00109 0.00000 -0.00964 -0.00966 -0.74572 D7 1.12374 0.00002 0.00000 0.01092 0.01088 1.13463 D8 0.07397 -0.00013 0.00000 -0.00125 -0.00140 0.07257 D9 2.55997 -0.00071 0.00000 -0.01563 -0.01557 2.54440 D10 -1.86342 0.00040 0.00000 0.00492 0.00498 -1.85844 D11 -3.02453 0.00052 0.00000 0.00376 0.00360 -3.02093 D12 0.70355 0.00093 0.00000 -0.00383 -0.00389 0.69966 D13 -1.10576 0.00014 0.00000 0.00003 -0.00001 -1.10577 D14 -0.08433 0.00010 0.00000 -0.00324 -0.00333 -0.08765 D15 -2.63944 0.00051 0.00000 -0.01083 -0.01081 -2.65025 D16 1.83444 -0.00028 0.00000 -0.00696 -0.00693 1.82751 D17 -0.51080 -0.00074 0.00000 0.05436 0.05432 -0.45648 D18 1.61866 -0.00021 0.00000 0.06014 0.05998 1.67864 D19 -2.65009 -0.00082 0.00000 0.05543 0.05508 -2.59502 D20 -3.08191 -0.00039 0.00000 0.04600 0.04606 -3.03585 D21 -0.95245 0.00015 0.00000 0.05178 0.05172 -0.90073 D22 1.06197 -0.00047 0.00000 0.04708 0.04682 1.10880 D23 1.33721 -0.00176 0.00000 0.04246 0.04241 1.37962 D24 -2.81651 -0.00123 0.00000 0.04824 0.04807 -2.76845 D25 -0.80209 -0.00185 0.00000 0.04353 0.04317 -0.75892 D26 3.09015 0.00105 0.00000 0.02691 0.02650 3.11665 D27 -1.12254 0.00039 0.00000 0.02962 0.02949 -1.09305 D28 1.09628 0.00030 0.00000 0.02953 0.02949 1.12577 D29 -1.07052 0.00042 0.00000 0.02420 0.02393 -1.04659 D30 0.99998 -0.00023 0.00000 0.02691 0.02691 1.02689 D31 -3.06439 -0.00033 0.00000 0.02682 0.02691 -3.03748 D32 0.97643 0.00062 0.00000 0.02255 0.02239 0.99882 D33 3.04692 -0.00003 0.00000 0.02526 0.02538 3.07230 D34 -1.01744 -0.00012 0.00000 0.02517 0.02537 -0.99207 D35 3.02291 0.00043 0.00000 0.06482 0.06437 3.08728 D36 -1.23761 0.00010 0.00000 0.06816 0.06780 -1.16980 D37 0.85787 0.00044 0.00000 0.05822 0.05799 0.91586 D38 -0.75821 -0.00004 0.00000 0.04996 0.04965 -0.70856 D39 1.26446 -0.00038 0.00000 0.05331 0.05308 1.31754 D40 -2.92325 -0.00003 0.00000 0.04337 0.04327 -2.87998 D41 1.13423 0.00123 0.00000 0.06202 0.06186 1.19609 D42 -3.12629 0.00089 0.00000 0.06537 0.06529 -3.06100 D43 -1.03082 0.00123 0.00000 0.05542 0.05548 -0.97534 D44 -2.87515 -0.00114 0.00000 0.01705 0.01684 -2.85831 D45 -0.87015 -0.00072 0.00000 0.02259 0.02231 -0.84785 D46 1.33893 -0.00062 0.00000 0.02065 0.02060 1.35953 D47 1.27190 -0.00039 0.00000 0.01932 0.01912 1.29103 D48 -3.00628 0.00003 0.00000 0.02485 0.02459 -2.98169 D49 -0.79720 0.00013 0.00000 0.02291 0.02288 -0.77432 D50 -0.80105 -0.00044 0.00000 0.00799 0.00750 -0.79354 D51 1.20396 -0.00002 0.00000 0.01353 0.01297 1.21692 D52 -2.87015 0.00008 0.00000 0.01159 0.01126 -2.85889 D53 -1.50517 0.00195 0.00000 0.02384 0.02191 -1.48325 D54 2.75082 0.00124 0.00000 0.02175 0.01978 2.77060 D55 0.66458 0.00031 0.00000 0.02542 0.02300 0.68758 D56 -0.23308 0.00031 0.00000 -0.07548 -0.07505 -0.30813 D57 -2.35703 -0.00030 0.00000 -0.08154 -0.08096 -2.43799 D58 1.88545 -0.00080 0.00000 -0.08247 -0.08243 1.80303 D59 -2.38618 0.00104 0.00000 -0.09837 -0.09896 -2.48514 D60 1.77305 0.00043 0.00000 -0.10443 -0.10487 1.66818 D61 -0.26765 -0.00007 0.00000 -0.10536 -0.10634 -0.37398 D62 1.83892 0.00084 0.00000 -0.09070 -0.09102 1.74790 D63 -0.28503 0.00023 0.00000 -0.09676 -0.09693 -0.38196 D64 -2.32572 -0.00027 0.00000 -0.09769 -0.09840 -2.42412 D65 -0.64778 -0.00006 0.00000 -0.01200 -0.01127 -0.65905 D66 0.89259 -0.00150 0.00000 -0.02317 -0.02279 0.86981 D67 1.41102 -0.00037 0.00000 -0.01111 -0.01132 1.39970 D68 -0.73812 -0.00004 0.00000 -0.00613 -0.00559 -0.74371 D69 -2.82022 -0.00066 0.00000 -0.01091 -0.01105 -2.83128 D70 0.78449 0.00002 0.00000 0.03723 0.03798 0.82247 D71 -0.70690 0.00053 0.00000 -0.00398 -0.00364 -0.71054 D72 2.66288 -0.00072 0.00000 -0.01230 -0.01164 2.65123 D73 -2.88743 0.00063 0.00000 -0.02394 -0.02446 -2.91189 D74 -1.51298 -0.00095 0.00000 -0.01103 -0.00992 -1.52290 D75 -0.78011 0.00040 0.00000 -0.02267 -0.02274 -0.80285 D76 0.53340 -0.00088 0.00000 -0.01166 -0.01045 0.52295 D77 1.26627 0.00047 0.00000 -0.02330 -0.02327 1.24300 D78 -1.69948 0.00045 0.00000 -0.04449 -0.04461 -1.74409 D79 2.47010 0.00101 0.00000 -0.05386 -0.05448 2.41562 D80 0.38918 -0.00001 0.00000 -0.03499 -0.03497 0.35420 D81 1.63666 -0.00042 0.00000 0.02791 0.02804 1.66470 D82 -2.52020 -0.00036 0.00000 0.02947 0.02929 -2.49092 D83 -0.44184 -0.00019 0.00000 0.02452 0.02434 -0.41750 D84 -2.15592 -0.00187 0.00000 0.03590 0.03636 -2.11955 D85 2.24586 -0.00113 0.00000 0.03014 0.03025 2.27611 D86 -0.18621 -0.00019 0.00000 0.03199 0.03205 -0.15416 D87 2.33947 0.00172 0.00000 -0.00292 -0.00301 2.33646 D88 0.32256 -0.00007 0.00000 -0.00612 -0.00588 0.31667 D89 -2.07172 0.00104 0.00000 0.00773 0.00748 -2.06423 D90 -0.13204 -0.00021 0.00000 -0.03045 -0.03024 -0.16228 D91 1.88835 0.00232 0.00000 -0.01895 -0.01933 1.86901 D92 -2.06752 0.00058 0.00000 -0.03641 -0.03649 -2.10401 D93 -2.10547 -0.00227 0.00000 -0.02650 -0.02615 -2.13162 D94 -0.08509 0.00026 0.00000 -0.01500 -0.01524 -0.10033 D95 2.24222 -0.00148 0.00000 -0.03246 -0.03239 2.20983 D96 1.81306 -0.00089 0.00000 -0.02586 -0.02557 1.78749 D97 -2.44974 0.00165 0.00000 -0.01436 -0.01466 -2.46440 D98 -0.12243 -0.00010 0.00000 -0.03182 -0.03181 -0.15424 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.152773 0.001800 NO RMS Displacement 0.031813 0.001200 NO Predicted change in Energy= 2.878755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396635 0.098920 -0.045473 2 6 0 0.401190 1.468596 0.025029 3 6 0 -0.592376 2.097767 0.839230 4 6 0 -0.552199 -0.594379 0.772217 5 1 0 0.985449 -0.430737 -0.791198 6 1 0 1.000537 2.063561 -0.661270 7 1 0 -0.662430 3.184340 0.805333 8 1 0 -0.616454 -1.676883 0.672800 9 6 0 -0.688632 -0.051164 2.193256 10 1 0 -1.467000 -0.583742 2.756815 11 1 0 0.262459 -0.254760 2.704630 12 6 0 -0.957738 1.478079 2.180249 13 1 0 -0.390206 1.969400 2.981092 14 1 0 -2.013678 1.694255 2.384361 15 6 0 -4.245300 0.913619 0.896509 16 1 0 -5.105355 0.835097 0.208610 17 1 0 -4.584245 1.044690 1.923743 18 8 0 -3.433567 2.016448 0.511535 19 8 0 -3.443140 -0.242510 0.827680 20 6 0 -2.361655 1.488341 -0.208167 21 1 0 -2.175983 1.975750 -1.158687 22 6 0 -2.412817 0.046671 -0.079857 23 1 0 -2.407854 -0.598412 -0.954435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371496 0.000000 3 C 2.399214 1.430368 0.000000 4 C 1.431631 2.392301 2.693280 0.000000 5 H 1.087817 2.148267 3.397228 2.198956 0.000000 6 H 2.145627 1.088213 2.188617 3.395662 2.497725 7 H 3.371246 2.164241 1.089356 3.780471 4.281728 8 H 2.166966 3.368864 3.778394 1.088957 2.502452 9 C 2.492435 2.863317 2.541762 1.527431 3.442904 10 H 3.433945 3.894210 3.410658 2.185315 4.315822 11 H 2.775996 3.188959 3.121673 2.124436 3.574143 12 C 2.947921 2.547890 1.521787 2.538129 4.031011 13 H 3.643886 3.100874 2.155209 3.387969 4.677955 14 H 3.776082 3.383631 2.137839 3.157970 4.857421 15 C 4.806103 4.759973 3.840487 3.991053 5.658302 16 H 5.556834 5.545905 4.728530 4.805443 6.300781 17 H 5.438883 5.351576 4.268508 4.502217 6.369402 18 O 4.319446 3.904124 2.861182 3.897006 5.216659 19 O 3.952574 4.283807 3.688344 2.912804 4.718961 20 C 3.092753 2.772739 2.144479 2.927970 3.902037 21 H 3.373440 2.881008 2.552326 3.601476 3.990098 22 C 2.810148 3.154601 2.892356 2.144499 3.504588 23 H 3.029462 3.622512 3.712489 2.534719 3.401362 6 7 8 9 10 6 H 0.000000 7 H 2.484458 0.000000 8 H 4.287811 4.863247 0.000000 9 C 3.933658 3.520724 2.227097 0.000000 10 H 4.977977 4.319034 2.502300 1.098679 0.000000 11 H 4.153150 4.036106 2.631208 1.098876 1.761244 12 C 3.500266 2.211092 3.513213 1.552795 2.200654 13 H 3.899979 2.506813 4.321433 2.189161 2.779986 14 H 4.300901 2.557255 4.030664 2.199718 2.372098 15 C 5.591766 4.242811 4.464222 3.906693 3.663574 16 H 6.288699 5.061087 5.164857 4.922573 4.663054 17 H 6.237803 4.605385 4.971437 4.055778 3.614279 18 O 4.586826 3.021504 4.647884 3.825947 3.958491 19 O 5.223141 4.413178 3.173574 3.080377 2.782648 20 C 3.441005 2.605947 3.720279 3.306949 3.726265 21 H 3.216429 2.758424 4.373580 4.190001 4.731259 22 C 4.007103 3.700322 2.600780 2.854721 3.055929 23 H 4.334648 4.522444 2.649549 3.628107 3.828681 11 12 13 14 15 11 H 0.000000 12 C 2.183251 0.000000 13 H 2.334372 1.097651 0.000000 14 H 3.013641 1.096998 1.751416 0.000000 15 C 4.995428 3.574167 4.507983 2.793426 0.000000 16 H 6.019247 4.637189 5.586227 3.876920 1.104113 17 H 5.078277 3.661308 4.423012 2.691080 1.089621 18 O 4.860932 3.033839 3.919563 2.372208 1.422444 19 O 4.153860 3.311660 4.341674 2.866648 1.408841 20 C 4.290544 2.770491 3.780133 2.623870 2.258037 21 H 5.083935 3.588912 4.508526 3.557917 3.103873 22 C 3.873156 3.045368 4.142132 2.991023 2.250085 23 H 4.542843 4.030000 5.113994 4.069307 3.014705 16 17 18 19 20 16 H 0.000000 17 H 1.804763 0.000000 18 O 2.069355 2.064632 0.000000 19 O 2.075438 2.039696 2.280993 0.000000 20 C 2.851021 3.111555 1.394942 2.288762 0.000000 21 H 3.428092 4.020942 2.091128 3.236050 1.084219 22 C 2.820388 3.118582 2.296017 1.403144 1.448272 23 H 3.268660 3.964893 3.168383 2.091511 2.216662 21 22 23 21 H 0.000000 22 C 2.222906 0.000000 23 H 2.592642 1.086758 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.104722 -0.353739 -0.943146 2 6 0 2.017953 0.963978 -0.572883 3 6 0 1.004688 1.326618 0.369316 4 6 0 1.226034 -1.275541 -0.289116 5 1 0 2.709256 -0.663601 -1.792775 6 1 0 2.558056 1.736227 -1.117059 7 1 0 0.860124 2.386346 0.576134 8 1 0 1.233018 -2.311770 -0.623792 9 6 0 1.088731 -1.067839 1.217886 10 1 0 0.362756 -1.765366 1.657785 11 1 0 2.064002 -1.309604 1.662774 12 6 0 0.716079 0.403781 1.544439 13 1 0 1.268842 0.747318 2.428335 14 1 0 -0.346652 0.493620 1.801220 15 6 0 -2.556723 -0.100557 0.199418 16 1 0 -3.426458 -0.088136 -0.480636 17 1 0 -2.877886 -0.222241 1.233498 18 8 0 -1.831739 1.115178 0.058937 19 8 0 -1.679829 -1.152902 -0.129913 20 6 0 -0.744830 0.835822 -0.769585 21 1 0 -0.616641 1.531544 -1.591211 22 6 0 -0.694659 -0.598824 -0.961328 23 1 0 -0.667834 -1.034729 -1.956472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9626634 1.0180289 0.9493482 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.5759419650 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= 1.00D-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= 0.999770 -0.020562 -0.002685 -0.005393 Ang= -2.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494382715 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0097 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 0.000127613 -0.001158633 -0.000322855 2 6 0.000635401 0.000976912 0.000164416 3 6 -0.022818729 -0.007225158 -0.013147349 4 6 -0.025666608 0.008684354 -0.009222938 5 1 0.000029641 -0.000042163 -0.000014349 6 1 0.000064213 0.000000929 0.000058123 7 1 -0.000393448 -0.000012973 -0.000449635 8 1 0.000475920 -0.000039317 0.000322083 9 6 -0.002361304 -0.000124000 -0.000653064 10 1 0.000630183 0.001469177 -0.003225289 11 1 -0.000390064 0.000036647 0.000458354 12 6 0.000059370 -0.001318775 -0.000427250 13 1 0.000939830 -0.000532176 -0.000213003 14 1 0.001045057 0.000699714 0.000696905 15 6 -0.001821655 0.001104686 0.000541231 16 1 -0.000284273 -0.000151885 0.000084646 17 1 -0.001615228 0.001704150 0.002088774 18 8 -0.000531804 0.000113783 0.000367879 19 8 0.001237628 -0.002056241 -0.001390341 20 6 0.022241803 0.007217040 0.014003342 21 1 -0.000461479 0.000163417 -0.000027252 22 6 0.027924399 -0.009635019 0.010413905 23 1 0.000933533 0.000125531 -0.000106333 ------------------------------------------------------------------- Cartesian Forces: Max 0.027924399 RMS 0.006958584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026953831 RMS 0.002913582 Search for a saddle point. Step number 22 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 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00018 0.00094 0.00325 0.00721 0.01326 Eigenvalues --- 0.01361 0.01425 0.01454 0.01653 0.01851 Eigenvalues --- 0.02191 0.02246 0.02300 0.02436 0.02576 Eigenvalues --- 0.03244 0.03307 0.03588 0.03822 0.04252 Eigenvalues --- 0.04556 0.05017 0.05170 0.05228 0.05282 Eigenvalues --- 0.05761 0.06100 0.06647 0.07897 0.08402 Eigenvalues --- 0.08771 0.09388 0.10850 0.11754 0.11945 Eigenvalues --- 0.12462 0.15635 0.15932 0.16388 0.19215 Eigenvalues --- 0.22480 0.23721 0.25246 0.26066 0.27197 Eigenvalues --- 0.27891 0.29407 0.30373 0.30927 0.31527 Eigenvalues --- 0.32876 0.33794 0.35161 0.35173 0.36030 Eigenvalues --- 0.36122 0.38805 0.38922 0.40430 0.40583 Eigenvalues --- 0.427411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R15 A32 D63 D64 1 0.52621 -0.26477 -0.20773 0.14144 0.13983 D60 D61 D57 A25 D58 1 0.13414 0.13252 0.12970 0.12898 0.12808 RFO step: Lambda0=1.384412357D-03 Lambda=-1.15810239D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.02795118 RMS(Int)= 0.00559950 Iteration 2 RMS(Cart)= 0.00519117 RMS(Int)= 0.00044458 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00044443 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044443 Iteration 1 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59175 -0.00073 0.00000 0.00244 0.00269 2.59445 R2 2.70539 -0.00039 0.00000 0.00073 0.00084 2.70623 R3 2.05568 0.00005 0.00000 -0.00010 -0.00010 2.05558 R4 2.70300 -0.00063 0.00000 0.00119 0.00132 2.70432 R5 2.05642 0.00000 0.00000 0.00002 0.00002 2.05645 R6 2.05858 0.00003 0.00000 -0.00015 -0.00015 2.05844 R7 2.87576 -0.00051 0.00000 0.00124 0.00099 2.87675 R8 4.05248 -0.02443 0.00000 0.00000 0.00000 4.05248 R9 2.05783 -0.00002 0.00000 0.00007 0.00007 2.05790 R10 2.88643 -0.00195 0.00000 -0.00853 -0.00838 2.87805 R11 4.05252 -0.02695 0.00000 0.00000 0.00000 4.05252 R12 2.07620 -0.00315 0.00000 -0.01055 -0.01069 2.06551 R13 2.07658 -0.00013 0.00000 0.00007 0.00007 2.07664 R14 2.93436 -0.00131 0.00000 -0.00612 -0.00548 2.92888 R15 6.83000 -0.00236 0.00000 0.00350 0.00320 6.83319 R16 2.07426 0.00009 0.00000 0.00020 0.00020 2.07446 R17 2.07303 -0.00196 0.00000 0.00063 0.00130 2.07432 R18 5.08541 -0.00174 0.00000 -0.27816 -0.27809 4.80732 R19 2.08647 0.00018 0.00000 -0.00050 -0.00050 2.08597 R20 2.05908 0.00198 0.00000 0.00649 0.00632 2.06540 R21 2.68803 0.00070 0.00000 -0.00201 -0.00166 2.68637 R22 2.66232 0.00452 0.00000 0.01268 0.01237 2.67470 R23 2.63606 0.00259 0.00000 -0.00261 -0.00261 2.63345 R24 2.65156 0.00245 0.00000 0.00409 0.00378 2.65534 R25 2.04888 0.00002 0.00000 -0.00059 -0.00059 2.04829 R26 2.73684 0.00313 0.00000 -0.00186 -0.00201 2.73483 R27 2.05368 0.00002 0.00000 0.00004 0.00004 2.05371 A1 2.04482 -0.00022 0.00000 -0.00148 -0.00155 2.04327 A2 2.11729 0.00008 0.00000 0.00090 0.00093 2.11822 A3 2.11121 0.00009 0.00000 0.00164 0.00165 2.11286 A4 2.05583 -0.00076 0.00000 0.00049 0.00045 2.05627 A5 2.11229 0.00030 0.00000 -0.00028 -0.00026 2.11203 A6 2.09563 0.00041 0.00000 -0.00089 -0.00086 2.09478 A7 2.05522 -0.00027 0.00000 0.00122 0.00123 2.05645 A8 2.08204 0.00014 0.00000 0.00171 0.00205 2.08409 A9 1.74170 -0.00127 0.00000 -0.00273 -0.00270 1.73900 A10 2.00221 -0.00009 0.00000 0.00279 0.00244 2.00464 A11 1.78770 0.00080 0.00000 -0.00224 -0.00185 1.78584 A12 1.68766 0.00093 0.00000 -0.00528 -0.00581 1.68185 A13 2.05824 -0.00061 0.00000 -0.00091 -0.00095 2.05729 A14 2.00242 0.00046 0.00000 0.00087 0.00101 2.00343 A15 1.77555 -0.00113 0.00000 0.00247 0.00258 1.77813 A16 2.01884 -0.00014 0.00000 0.00147 0.00154 2.02038 A17 1.78205 0.00061 0.00000 0.00639 0.00650 1.78855 A18 1.75773 0.00100 0.00000 -0.01139 -0.01191 1.74582 A19 1.94776 -0.00022 0.00000 -0.00819 -0.00866 1.93910 A20 1.86476 0.00012 0.00000 0.00249 0.00278 1.86754 A21 1.93685 -0.00035 0.00000 -0.00016 -0.00014 1.93671 A22 1.85945 -0.00027 0.00000 0.00478 0.00495 1.86441 A23 1.93789 0.00046 0.00000 0.00512 0.00541 1.94331 A24 1.91385 0.00026 0.00000 -0.00397 -0.00427 1.90958 A25 1.84876 -0.00002 0.00000 -0.03546 -0.03694 1.81182 A26 1.94637 -0.00007 0.00000 0.00001 -0.00035 1.94602 A27 1.91402 0.00026 0.00000 0.00640 0.00667 1.92068 A28 1.89106 -0.00054 0.00000 -0.00166 -0.00256 1.88850 A29 1.92315 0.00036 0.00000 -0.00164 -0.00165 1.92150 A30 1.93835 0.00029 0.00000 -0.00328 -0.00195 1.93640 A31 1.84807 -0.00033 0.00000 0.00031 -0.00005 1.84801 A32 2.56818 -0.00026 0.00000 0.08097 0.08188 2.65006 A33 1.93222 -0.00085 0.00000 -0.00549 -0.00498 1.92724 A34 1.90820 0.00048 0.00000 0.00361 0.00354 1.91174 A35 1.93341 0.00019 0.00000 -0.00286 -0.00231 1.93110 A36 1.91707 0.00047 0.00000 -0.01082 -0.01040 1.90667 A37 1.89852 0.00190 0.00000 0.01638 0.01528 1.91379 A38 1.87349 -0.00221 0.00000 -0.00080 -0.00112 1.87237 A39 0.71582 -0.00007 0.00000 -0.00116 -0.00217 0.71365 A40 1.46541 -0.00400 0.00000 0.00835 0.00751 1.47292 A41 1.46386 -0.00353 0.00000 0.03710 0.03560 1.49945 A42 1.85941 0.00188 0.00000 0.01230 0.01069 1.87010 A43 1.85518 0.00200 0.00000 0.01466 0.01376 1.86894 A44 1.84877 0.00144 0.00000 0.00479 0.00471 1.85347 A45 1.73062 -0.00108 0.00000 0.00150 0.00161 1.73223 A46 1.84290 0.00060 0.00000 -0.01057 -0.01056 1.83234 A47 1.99733 -0.00067 0.00000 -0.00600 -0.00551 1.99182 A48 1.87969 0.00004 0.00000 0.00909 0.00882 1.88851 A49 2.13083 0.00002 0.00000 0.00025 0.00000 2.13084 A50 1.89494 0.00170 0.00000 0.01121 0.01118 1.90612 A51 1.87771 0.00162 0.00000 0.00735 0.00700 1.88471 A52 1.70959 -0.00179 0.00000 -0.00526 -0.00485 1.70475 A53 1.86335 -0.00158 0.00000 -0.00706 -0.00703 1.85632 A54 1.98398 -0.00005 0.00000 -0.00147 -0.00152 1.98246 A55 2.11697 0.00060 0.00000 -0.00125 -0.00134 2.11563 D1 -0.06800 0.00012 0.00000 -0.01098 -0.01085 -0.07884 D2 -2.99919 0.00037 0.00000 -0.00723 -0.00719 -3.00638 D3 2.92452 -0.00026 0.00000 -0.00289 -0.00279 2.92173 D4 -0.00667 -0.00002 0.00000 0.00085 0.00086 -0.00581 D5 3.06564 -0.00042 0.00000 0.00547 0.00545 3.07108 D6 -0.74572 -0.00087 0.00000 0.00808 0.00835 -0.73737 D7 1.13463 -0.00017 0.00000 -0.00346 -0.00368 1.13095 D8 0.07257 -0.00003 0.00000 -0.00253 -0.00252 0.07005 D9 2.54440 -0.00048 0.00000 0.00009 0.00038 2.54479 D10 -1.85844 0.00022 0.00000 -0.01146 -0.01164 -1.87009 D11 -3.02093 0.00024 0.00000 0.00430 0.00406 -3.01687 D12 0.69966 0.00067 0.00000 -0.00704 -0.00729 0.69237 D13 -1.10577 0.00031 0.00000 0.00039 0.00064 -1.10513 D14 -0.08765 -0.00002 0.00000 0.00066 0.00052 -0.08713 D15 -2.65025 0.00042 0.00000 -0.01068 -0.01084 -2.66108 D16 1.82751 0.00005 0.00000 -0.00325 -0.00291 1.82461 D17 -0.45648 -0.00127 0.00000 0.02471 0.02487 -0.43161 D18 1.67864 -0.00067 0.00000 0.02708 0.02718 1.70582 D19 -2.59502 -0.00122 0.00000 0.02995 0.02926 -2.56576 D20 -3.03585 -0.00079 0.00000 0.01419 0.01422 -3.02164 D21 -0.90073 -0.00019 0.00000 0.01655 0.01653 -0.88420 D22 1.10880 -0.00074 0.00000 0.01942 0.01861 1.12741 D23 1.37962 -0.00215 0.00000 0.01873 0.01868 1.39830 D24 -2.76845 -0.00156 0.00000 0.02109 0.02099 -2.74745 D25 -0.75892 -0.00211 0.00000 0.02396 0.02308 -0.73584 D26 3.11665 0.00083 0.00000 0.03606 0.03537 -3.13116 D27 -1.09305 0.00014 0.00000 0.03175 0.03162 -1.06143 D28 1.12577 -0.00010 0.00000 0.02837 0.02805 1.15382 D29 -1.04659 0.00035 0.00000 0.03563 0.03510 -1.01150 D30 1.02689 -0.00034 0.00000 0.03132 0.03135 1.05824 D31 -3.03748 -0.00058 0.00000 0.02793 0.02778 -3.00970 D32 0.99882 0.00073 0.00000 0.03639 0.03544 1.03426 D33 3.07230 0.00004 0.00000 0.03208 0.03169 3.10399 D34 -0.99207 -0.00019 0.00000 0.02869 0.02812 -0.96395 D35 3.08728 0.00057 0.00000 0.01350 0.01326 3.10055 D36 -1.16980 0.00020 0.00000 0.01634 0.01623 -1.15358 D37 0.91586 0.00040 0.00000 0.01297 0.01268 0.92853 D38 -0.70856 -0.00006 0.00000 0.01512 0.01513 -0.69343 D39 1.31754 -0.00044 0.00000 0.01796 0.01809 1.33563 D40 -2.87998 -0.00024 0.00000 0.01459 0.01454 -2.86545 D41 1.19609 0.00117 0.00000 0.01658 0.01644 1.21253 D42 -3.06100 0.00080 0.00000 0.01943 0.01940 -3.04160 D43 -0.97534 0.00100 0.00000 0.01605 0.01585 -0.95948 D44 -2.85831 -0.00126 0.00000 0.02984 0.02994 -2.82837 D45 -0.84785 -0.00140 0.00000 0.03109 0.03115 -0.81670 D46 1.35953 -0.00096 0.00000 0.03006 0.03007 1.38959 D47 1.29103 -0.00039 0.00000 0.02745 0.02747 1.31850 D48 -2.98169 -0.00054 0.00000 0.02870 0.02868 -2.95302 D49 -0.77432 -0.00010 0.00000 0.02767 0.02759 -0.74673 D50 -0.79354 -0.00080 0.00000 0.02772 0.02785 -0.76569 D51 1.21692 -0.00095 0.00000 0.02898 0.02906 1.24598 D52 -2.85889 -0.00050 0.00000 0.02795 0.02797 -2.83092 D53 -1.48325 -0.00009 0.00000 -0.05139 -0.05063 -1.53389 D54 2.77060 0.00004 0.00000 -0.05287 -0.05228 2.71832 D55 0.68758 -0.00037 0.00000 -0.05383 -0.05319 0.63439 D56 -0.30813 0.00062 0.00000 -0.02562 -0.02556 -0.33369 D57 -2.43799 0.00009 0.00000 -0.03263 -0.03266 -2.47065 D58 1.80303 0.00009 0.00000 -0.03000 -0.03039 1.77263 D59 -2.48514 0.00083 0.00000 -0.01863 -0.01818 -2.50332 D60 1.66818 0.00030 0.00000 -0.02564 -0.02528 1.64291 D61 -0.37398 0.00030 0.00000 -0.02300 -0.02301 -0.39699 D62 1.74790 0.00073 0.00000 -0.02513 -0.02488 1.72302 D63 -0.38196 0.00020 0.00000 -0.03214 -0.03198 -0.41394 D64 -2.42412 0.00019 0.00000 -0.02950 -0.02971 -2.45384 D65 -0.65905 0.00023 0.00000 0.04602 0.04687 -0.61218 D66 0.86981 -0.00057 0.00000 0.09308 0.09279 0.96259 D67 1.39970 -0.00006 0.00000 -0.00826 -0.00792 1.39179 D68 -0.74371 0.00020 0.00000 -0.00505 -0.00453 -0.74823 D69 -2.83128 -0.00020 0.00000 -0.00147 -0.00145 -2.83273 D70 0.82247 -0.00065 0.00000 0.01130 0.01237 0.83484 D71 -0.71054 0.00140 0.00000 0.04103 0.04176 -0.66878 D72 2.65123 -0.00015 0.00000 -0.04106 -0.04069 2.61054 D73 -2.91189 0.00008 0.00000 -0.04399 -0.04490 -2.95680 D74 -1.52290 0.00020 0.00000 -0.04718 -0.04620 -1.56910 D75 -0.80285 0.00043 0.00000 -0.05011 -0.05040 -0.85325 D76 0.52295 -0.00109 0.00000 -0.04478 -0.04469 0.47826 D77 1.24300 -0.00086 0.00000 -0.04771 -0.04889 1.19411 D78 -1.74409 0.00041 0.00000 -0.07419 -0.07438 -1.81848 D79 2.41562 0.00086 0.00000 -0.06284 -0.06392 2.35170 D80 0.35420 -0.00039 0.00000 -0.07604 -0.07582 0.27838 D81 1.66470 -0.00038 0.00000 0.06098 0.06107 1.72577 D82 -2.49092 -0.00006 0.00000 0.06312 0.06348 -2.42744 D83 -0.41750 0.00028 0.00000 0.05872 0.05878 -0.35872 D84 -2.11955 -0.00168 0.00000 0.06563 0.06614 -2.05342 D85 2.27611 -0.00093 0.00000 0.06381 0.06403 2.34014 D86 -0.15416 -0.00032 0.00000 0.05984 0.06022 -0.09394 D87 2.33646 0.00171 0.00000 -0.00975 -0.01053 2.32593 D88 0.31667 -0.00020 0.00000 -0.02022 -0.02058 0.29609 D89 -2.06423 0.00051 0.00000 -0.01041 -0.01074 -2.07498 D90 -0.16228 0.00021 0.00000 -0.03389 -0.03375 -0.19603 D91 1.86901 0.00218 0.00000 -0.02082 -0.02089 1.84812 D92 -2.10401 0.00095 0.00000 -0.03200 -0.03208 -2.13609 D93 -2.13162 -0.00172 0.00000 -0.03841 -0.03800 -2.16962 D94 -0.10033 0.00025 0.00000 -0.02535 -0.02513 -0.12546 D95 2.20983 -0.00098 0.00000 -0.03653 -0.03632 2.17351 D96 1.78749 -0.00071 0.00000 -0.04011 -0.03992 1.74757 D97 -2.46440 0.00126 0.00000 -0.02705 -0.02705 -2.49145 D98 -0.15424 0.00002 0.00000 -0.03823 -0.03824 -0.19248 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.165349 0.001800 NO RMS Displacement 0.031110 0.001200 NO Predicted change in Energy= 1.655852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406899 0.105264 -0.046851 2 6 0 0.402084 1.475734 0.035026 3 6 0 -0.604675 2.092875 0.843435 4 6 0 -0.538495 -0.599495 0.765788 5 1 0 1.004945 -0.415327 -0.791536 6 1 0 1.002813 2.079944 -0.641946 7 1 0 -0.684315 3.178873 0.815294 8 1 0 -0.592216 -1.682158 0.661576 9 6 0 -0.687376 -0.062803 2.183291 10 1 0 -1.451046 -0.616468 2.735522 11 1 0 0.267963 -0.240948 2.696319 12 6 0 -0.990282 1.457163 2.171822 13 1 0 -0.459747 1.953670 2.994672 14 1 0 -2.057606 1.645932 2.345299 15 6 0 -4.234342 0.946062 0.916410 16 1 0 -5.133082 0.845023 0.283533 17 1 0 -4.518398 1.132189 1.955275 18 8 0 -3.441246 2.028183 0.446446 19 8 0 -3.438154 -0.221822 0.842554 20 6 0 -2.355309 1.477639 -0.231531 21 1 0 -2.146343 1.945024 -1.186904 22 6 0 -2.405418 0.039942 -0.073616 23 1 0 -2.411013 -0.621548 -0.935873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372922 0.000000 3 C 2.401351 1.431066 0.000000 4 C 1.432075 2.392756 2.694303 0.000000 5 H 1.087764 2.150060 3.399277 2.200314 0.000000 6 H 2.146768 1.088226 2.188730 3.396578 2.499753 7 H 3.373591 2.165586 1.089278 3.781506 4.284131 8 H 2.166790 3.369493 3.779431 1.088992 2.503461 9 C 2.489822 2.858157 2.539488 1.522996 3.440612 10 H 3.422639 3.886397 3.411287 2.170919 4.302614 11 H 2.768420 3.169774 3.105061 2.122706 3.569129 12 C 2.949958 2.550475 1.522312 2.531972 4.033440 13 H 3.663132 3.119403 2.160602 3.390099 4.700302 14 H 3.764282 3.378817 2.136905 3.137594 4.844351 15 C 4.814139 4.749089 3.807229 4.008830 5.676318 16 H 5.598910 5.576524 4.730444 4.840396 6.357644 17 H 5.414945 5.293064 4.180471 4.500360 6.359803 18 O 4.330032 3.904568 2.864947 3.928439 5.222255 19 O 3.960108 4.275655 3.658747 2.925158 4.738019 20 C 3.089872 2.770248 2.144478 2.934270 3.897208 21 H 3.347160 2.864930 2.553601 3.587863 3.957043 22 C 2.813202 3.155213 2.880658 2.144500 3.514719 23 H 3.042901 3.640708 3.714416 2.530309 3.425220 6 7 8 9 10 6 H 0.000000 7 H 2.485476 0.000000 8 H 4.289138 4.864333 0.000000 9 C 3.928112 3.518507 2.224181 0.000000 10 H 4.969845 4.322010 2.484861 1.093022 0.000000 11 H 4.131653 4.017495 2.637645 1.098911 1.759984 12 C 3.503937 2.213159 3.506370 1.549897 2.197728 13 H 3.921736 2.510228 4.322051 2.185478 2.766847 14 H 4.298623 2.564518 4.007302 2.196259 2.374583 15 C 5.580498 4.195041 4.498618 3.899201 3.673882 16 H 6.326986 5.051847 5.210473 4.919099 4.658927 17 H 6.174752 4.493180 5.000911 4.019544 3.615970 18 O 4.575689 3.010117 4.682935 3.869451 4.024294 19 O 5.217668 4.375968 3.203856 3.064252 2.772665 20 C 3.436305 2.604278 3.726989 3.314562 3.742510 21 H 3.198807 2.769243 4.357595 4.185471 4.736044 22 C 4.012561 3.688529 2.606499 2.838284 3.038579 23 H 4.363332 4.526729 2.642870 3.607258 3.794826 11 12 13 14 15 11 H 0.000000 12 C 2.177581 0.000000 13 H 2.331292 1.097756 0.000000 14 H 3.015261 1.097683 1.752011 0.000000 15 C 4.984759 3.515852 4.425158 2.696242 0.000000 16 H 6.014330 4.593816 5.515382 3.788257 1.103846 17 H 5.034273 3.549663 4.269406 2.543924 1.092964 18 O 4.895826 3.051263 3.922798 2.380381 1.421567 19 O 4.143925 3.252387 4.270279 2.766344 1.415388 20 C 4.290384 2.764023 3.772021 2.599423 2.265195 21 H 5.068211 3.585460 4.508909 3.545954 3.127555 22 C 3.859845 3.008840 4.106383 2.924265 2.268518 23 H 4.529304 3.999661 5.088062 4.004054 3.035273 16 17 18 19 20 16 H 0.000000 17 H 1.804168 0.000000 18 O 2.070922 2.059035 0.000000 19 O 2.079289 2.058742 2.284607 0.000000 20 C 2.895086 3.095224 1.393561 2.283501 0.000000 21 H 3.506109 4.020029 2.086030 3.237699 1.083907 22 C 2.866333 3.126354 2.301414 1.405145 1.447211 23 H 3.323769 3.984395 3.161212 2.092272 2.214900 21 22 23 21 H 0.000000 22 C 2.221681 0.000000 23 H 2.592365 1.086778 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123613 -0.270143 -0.944714 2 6 0 2.008146 1.021225 -0.493107 3 6 0 0.973279 1.307828 0.452864 4 6 0 1.258581 -1.246850 -0.354287 5 1 0 2.744820 -0.516360 -1.803032 6 1 0 2.541206 1.835317 -0.980280 7 1 0 0.804056 2.349879 0.721227 8 1 0 1.291561 -2.261223 -0.749083 9 6 0 1.099316 -1.129183 1.155781 10 1 0 0.396839 -1.874924 1.536695 11 1 0 2.077799 -1.357427 1.600843 12 6 0 0.672382 0.305356 1.558280 13 1 0 1.179439 0.603695 2.485079 14 1 0 -0.402491 0.348158 1.776742 15 6 0 -2.547204 -0.121519 0.211707 16 1 0 -3.449164 -0.123633 -0.424641 17 1 0 -2.821210 -0.248890 1.262073 18 8 0 -1.856897 1.111107 0.053713 19 8 0 -1.659710 -1.153231 -0.177200 20 6 0 -0.745562 0.859768 -0.748642 21 1 0 -0.598105 1.584667 -1.540874 22 6 0 -0.673685 -0.565738 -0.987780 23 1 0 -0.645089 -0.966739 -1.997466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9674242 1.0202197 0.9499601 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.9168006768 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 -0.025766 0.003708 -0.005787 Ang= -3.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493951738 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0097 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 -0.000087026 -0.000039348 0.000260000 2 6 0.000196191 0.000330701 0.000406841 3 6 -0.021942619 -0.007669818 -0.013925288 4 6 -0.025110173 0.008926302 -0.011062095 5 1 -0.000034695 -0.000020953 -0.000015352 6 1 0.000020256 -0.000003510 0.000024357 7 1 -0.000258569 -0.000025938 -0.000331012 8 1 0.000212792 0.000003413 0.000190177 9 6 0.000371300 0.000851404 -0.000846724 10 1 -0.001764701 0.000446734 -0.000477562 11 1 -0.000407551 -0.000405469 0.000626663 12 6 -0.000816509 -0.000521235 -0.000035649 13 1 0.000987244 -0.000281067 -0.000485535 14 1 0.001905548 0.001061201 0.001422069 15 6 0.000192045 -0.000627520 0.000049135 16 1 0.000059796 -0.000075022 -0.000035980 17 1 -0.000535782 -0.000748041 0.000760902 18 8 0.000868632 0.000133461 -0.000120826 19 8 -0.000888631 -0.000943511 -0.000158001 20 6 0.022330416 0.007872634 0.012982174 21 1 -0.000428084 0.000180655 -0.000022366 22 6 0.024496324 -0.008521825 0.010838742 23 1 0.000633796 0.000076753 -0.000044670 ------------------------------------------------------------------- Cartesian Forces: Max 0.025110173 RMS 0.006709945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025762452 RMS 0.002783335 Search for a saddle point. Step number 23 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 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00036 0.00127 0.00321 0.00729 0.01326 Eigenvalues --- 0.01360 0.01432 0.01462 0.01649 0.01850 Eigenvalues --- 0.02193 0.02243 0.02289 0.02451 0.02583 Eigenvalues --- 0.03246 0.03309 0.03588 0.03826 0.04253 Eigenvalues --- 0.04558 0.05022 0.05177 0.05230 0.05285 Eigenvalues --- 0.05759 0.06101 0.06641 0.07893 0.08397 Eigenvalues --- 0.08778 0.09385 0.10856 0.11749 0.11952 Eigenvalues --- 0.12438 0.15681 0.15952 0.16459 0.19249 Eigenvalues --- 0.22537 0.23717 0.25222 0.26126 0.27136 Eigenvalues --- 0.28148 0.29413 0.30375 0.30933 0.31558 Eigenvalues --- 0.32879 0.33787 0.35161 0.35173 0.36030 Eigenvalues --- 0.36122 0.38805 0.38922 0.40433 0.40576 Eigenvalues --- 0.427341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R15 D78 D79 D80 1 0.57303 0.50547 0.19845 0.19645 0.18548 D81 D82 D83 A41 D85 1 -0.18056 -0.17324 -0.17048 -0.14189 -0.13159 RFO step: Lambda0=3.593943167D-04 Lambda=-1.94946017D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.02172291 RMS(Int)= 0.00114538 Iteration 2 RMS(Cart)= 0.00108685 RMS(Int)= 0.00022598 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00022597 Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59445 -0.00174 0.00000 0.00047 0.00063 2.59508 R2 2.70623 -0.00066 0.00000 -0.00082 -0.00074 2.70549 R3 2.05558 0.00000 0.00000 0.00002 0.00002 2.05559 R4 2.70432 -0.00141 0.00000 -0.00137 -0.00131 2.70302 R5 2.05645 -0.00001 0.00000 0.00001 0.00001 2.05646 R6 2.05844 0.00000 0.00000 0.00006 0.00006 2.05850 R7 2.87675 0.00007 0.00000 0.00046 0.00026 2.87702 R8 4.05248 -0.02409 0.00000 0.00000 0.00000 4.05247 R9 2.05790 -0.00003 0.00000 0.00002 0.00002 2.05792 R10 2.87805 -0.00039 0.00000 0.00188 0.00182 2.87986 R11 4.05252 -0.02576 0.00000 0.00000 0.00000 4.05252 R12 2.06551 -0.00010 0.00000 0.00549 0.00517 2.07068 R13 2.07664 0.00000 0.00000 -0.00014 -0.00014 2.07650 R14 2.92888 -0.00063 0.00000 0.00035 -0.00021 2.92867 R15 6.83319 -0.00336 0.00000 -0.19453 -0.19428 6.63891 R16 2.07446 -0.00001 0.00000 -0.00005 -0.00005 2.07441 R17 2.07432 -0.00241 0.00000 -0.00216 -0.00255 2.07177 R18 4.80732 -0.00103 0.00000 -0.21349 -0.21367 4.59365 R19 2.08597 -0.00002 0.00000 -0.00078 -0.00078 2.08518 R20 2.06540 0.00102 0.00000 -0.00043 -0.00018 2.06522 R21 2.68637 0.00141 0.00000 0.00277 0.00283 2.68920 R22 2.67470 0.00129 0.00000 -0.00316 -0.00314 2.67156 R23 2.63345 0.00089 0.00000 -0.00288 -0.00269 2.63075 R24 2.65534 0.00208 0.00000 -0.00455 -0.00434 2.65100 R25 2.04829 0.00001 0.00000 -0.00051 -0.00051 2.04778 R26 2.73483 0.00296 0.00000 -0.00272 -0.00274 2.73209 R27 2.05371 -0.00001 0.00000 -0.00045 -0.00045 2.05326 A1 2.04327 0.00015 0.00000 0.00038 0.00035 2.04361 A2 2.11822 -0.00011 0.00000 -0.00009 -0.00007 2.11815 A3 2.11286 -0.00010 0.00000 -0.00056 -0.00054 2.11232 A4 2.05627 -0.00073 0.00000 -0.00107 -0.00114 2.05514 A5 2.11203 0.00027 0.00000 0.00010 0.00013 2.11216 A6 2.09478 0.00038 0.00000 0.00061 0.00064 2.09542 A7 2.05645 -0.00025 0.00000 0.00105 0.00111 2.05756 A8 2.08409 0.00033 0.00000 -0.00014 -0.00022 2.08387 A9 1.73900 -0.00159 0.00000 0.00019 0.00030 1.73930 A10 2.00464 -0.00030 0.00000 -0.00167 -0.00163 2.00301 A11 1.78584 0.00077 0.00000 0.00042 0.00038 1.78623 A12 1.68185 0.00131 0.00000 0.00072 0.00062 1.68247 A13 2.05729 -0.00041 0.00000 -0.00020 -0.00016 2.05713 A14 2.00343 0.00035 0.00000 0.00041 0.00035 2.00378 A15 1.77813 -0.00118 0.00000 0.00444 0.00453 1.78267 A16 2.02038 -0.00033 0.00000 0.00012 0.00018 2.02056 A17 1.78855 0.00034 0.00000 -0.00216 -0.00221 1.78634 A18 1.74582 0.00149 0.00000 -0.00283 -0.00294 1.74288 A19 1.93910 -0.00027 0.00000 -0.00099 -0.00089 1.93821 A20 1.86754 0.00065 0.00000 0.00094 0.00101 1.86854 A21 1.93671 -0.00117 0.00000 -0.00110 -0.00105 1.93566 A22 1.86441 -0.00060 0.00000 0.00103 0.00117 1.86558 A23 1.94331 0.00097 0.00000 0.00052 0.00020 1.94350 A24 1.90958 0.00045 0.00000 -0.00028 -0.00031 1.90926 A25 1.81182 -0.00108 0.00000 -0.00348 -0.00411 1.80770 A26 1.94602 -0.00005 0.00000 0.00049 0.00067 1.94670 A27 1.92068 0.00013 0.00000 -0.00158 -0.00158 1.91910 A28 1.88850 -0.00064 0.00000 0.00306 0.00301 1.89152 A29 1.92150 0.00037 0.00000 0.00051 0.00047 1.92197 A30 1.93640 0.00033 0.00000 -0.00027 -0.00053 1.93587 A31 1.84801 -0.00016 0.00000 -0.00233 -0.00216 1.84585 A32 2.65006 -0.00123 0.00000 0.00702 0.00665 2.65670 A33 1.92724 -0.00064 0.00000 -0.00017 -0.00033 1.92691 A34 1.91174 0.00031 0.00000 -0.00017 -0.00013 1.91161 A35 1.93110 -0.00008 0.00000 0.00161 0.00179 1.93289 A36 1.90667 0.00039 0.00000 -0.00076 -0.00028 1.90639 A37 1.91379 0.00106 0.00000 -0.00546 -0.00533 1.90847 A38 1.87237 -0.00104 0.00000 0.00507 0.00437 1.87673 A39 0.71365 0.00064 0.00000 0.02516 0.02575 0.73939 A40 1.47292 -0.00300 0.00000 0.04560 0.04511 1.51803 A41 1.49945 -0.00308 0.00000 0.05368 0.05366 1.55311 A42 1.87010 0.00139 0.00000 0.00647 0.00557 1.87568 A43 1.86894 0.00092 0.00000 0.00842 0.00771 1.87665 A44 1.85347 0.00128 0.00000 -0.00167 -0.00146 1.85201 A45 1.73223 -0.00110 0.00000 -0.00146 -0.00154 1.73070 A46 1.83234 0.00109 0.00000 0.00214 0.00214 1.83449 A47 1.99182 -0.00039 0.00000 -0.00008 0.00002 1.99184 A48 1.88851 -0.00063 0.00000 0.00020 -0.00007 1.88844 A49 2.13084 0.00018 0.00000 0.00056 0.00064 2.13148 A50 1.90612 0.00172 0.00000 -0.00309 -0.00288 1.90324 A51 1.88471 0.00087 0.00000 -0.00308 -0.00310 1.88161 A52 1.70475 -0.00154 0.00000 -0.00223 -0.00221 1.70253 A53 1.85632 -0.00068 0.00000 0.00416 0.00396 1.86027 A54 1.98246 -0.00039 0.00000 -0.00089 -0.00090 1.98156 A55 2.11563 0.00038 0.00000 0.00340 0.00343 2.11905 D1 -0.07884 0.00004 0.00000 0.00061 0.00063 -0.07821 D2 -3.00638 0.00043 0.00000 0.00248 0.00249 -3.00388 D3 2.92173 -0.00039 0.00000 -0.00152 -0.00152 2.92021 D4 -0.00581 -0.00001 0.00000 0.00035 0.00035 -0.00546 D5 3.07108 -0.00050 0.00000 -0.00192 -0.00195 3.06913 D6 -0.73737 -0.00118 0.00000 -0.00139 -0.00135 -0.73872 D7 1.13095 0.00003 0.00000 -0.00210 -0.00215 1.12879 D8 0.07005 -0.00006 0.00000 0.00016 0.00015 0.07020 D9 2.54479 -0.00075 0.00000 0.00069 0.00075 2.54553 D10 -1.87009 0.00046 0.00000 -0.00001 -0.00005 -1.87014 D11 -3.01687 0.00042 0.00000 0.00052 0.00052 -3.01634 D12 0.69237 0.00093 0.00000 0.00246 0.00243 0.69479 D13 -1.10513 0.00026 0.00000 0.00153 0.00157 -1.10355 D14 -0.08713 0.00002 0.00000 -0.00138 -0.00138 -0.08852 D15 -2.66108 0.00053 0.00000 0.00055 0.00052 -2.66056 D16 1.82461 -0.00014 0.00000 -0.00038 -0.00034 1.82427 D17 -0.43161 -0.00107 0.00000 -0.00474 -0.00478 -0.43639 D18 1.70582 -0.00054 0.00000 -0.00486 -0.00484 1.70098 D19 -2.56576 -0.00102 0.00000 -0.00678 -0.00658 -2.57234 D20 -3.02164 -0.00058 0.00000 -0.00369 -0.00377 -3.02540 D21 -0.88420 -0.00005 0.00000 -0.00381 -0.00383 -0.88803 D22 1.12741 -0.00053 0.00000 -0.00573 -0.00557 1.12183 D23 1.39830 -0.00205 0.00000 -0.00411 -0.00410 1.39420 D24 -2.74745 -0.00152 0.00000 -0.00423 -0.00416 -2.75161 D25 -0.73584 -0.00200 0.00000 -0.00615 -0.00591 -0.74175 D26 -3.13116 0.00068 0.00000 0.00629 0.00607 -3.12509 D27 -1.06143 0.00023 0.00000 0.00501 0.00495 -1.05647 D28 1.15382 0.00036 0.00000 0.00583 0.00583 1.15965 D29 -1.01150 0.00009 0.00000 0.00763 0.00750 -1.00400 D30 1.05824 -0.00036 0.00000 0.00635 0.00638 1.06462 D31 -3.00970 -0.00022 0.00000 0.00717 0.00726 -3.00244 D32 1.03426 0.00036 0.00000 0.00619 0.00606 1.04032 D33 3.10399 -0.00009 0.00000 0.00492 0.00495 3.10894 D34 -0.96395 0.00004 0.00000 0.00573 0.00582 -0.95812 D35 3.10055 0.00076 0.00000 -0.00251 -0.00280 3.09775 D36 -1.15358 0.00028 0.00000 -0.00126 -0.00129 -1.15487 D37 0.92853 0.00056 0.00000 -0.00165 -0.00165 0.92689 D38 -0.69343 0.00005 0.00000 -0.00212 -0.00235 -0.69578 D39 1.33563 -0.00043 0.00000 -0.00087 -0.00084 1.33479 D40 -2.86545 -0.00015 0.00000 -0.00126 -0.00119 -2.86664 D41 1.21253 0.00119 0.00000 -0.00622 -0.00654 1.20599 D42 -3.04160 0.00070 0.00000 -0.00497 -0.00503 -3.04662 D43 -0.95948 0.00099 0.00000 -0.00536 -0.00538 -0.96487 D44 -2.82837 -0.00137 0.00000 0.00578 0.00588 -2.82249 D45 -0.81670 -0.00081 0.00000 0.00741 0.00739 -0.80931 D46 1.38959 -0.00080 0.00000 0.00887 0.00888 1.39848 D47 1.31850 -0.00058 0.00000 0.00508 0.00512 1.32362 D48 -2.95302 -0.00002 0.00000 0.00671 0.00663 -2.94639 D49 -0.74673 -0.00002 0.00000 0.00817 0.00813 -0.73860 D50 -0.76569 -0.00086 0.00000 0.00667 0.00668 -0.75901 D51 1.24598 -0.00030 0.00000 0.00830 0.00819 1.25417 D52 -2.83092 -0.00030 0.00000 0.00976 0.00969 -2.82123 D53 -1.53389 0.00114 0.00000 -0.02497 -0.02467 -1.55855 D54 2.71832 0.00086 0.00000 -0.02617 -0.02608 2.69223 D55 0.63439 0.00013 0.00000 -0.02675 -0.02654 0.60785 D56 -0.33369 0.00036 0.00000 0.00405 0.00404 -0.32966 D57 -2.47065 -0.00003 0.00000 0.00537 0.00527 -2.46538 D58 1.77263 -0.00026 0.00000 0.00808 0.00796 1.78059 D59 -2.50332 0.00087 0.00000 0.00576 0.00581 -2.49750 D60 1.64291 0.00048 0.00000 0.00708 0.00705 1.64995 D61 -0.39699 0.00025 0.00000 0.00980 0.00974 -0.38725 D62 1.72302 0.00074 0.00000 0.00436 0.00445 1.72747 D63 -0.41394 0.00035 0.00000 0.00568 0.00568 -0.40825 D64 -2.45384 0.00012 0.00000 0.00840 0.00838 -2.44546 D65 -0.61218 0.00002 0.00000 0.02187 0.02150 -0.59068 D66 0.96259 -0.00130 0.00000 0.04880 0.04916 1.01175 D67 1.39179 -0.00028 0.00000 0.03333 0.03320 1.42499 D68 -0.74823 -0.00001 0.00000 0.03085 0.03069 -0.71754 D69 -2.83273 -0.00054 0.00000 0.03178 0.03171 -2.80102 D70 0.83484 -0.00022 0.00000 -0.02828 -0.02818 0.80666 D71 -0.66878 0.00081 0.00000 -0.03622 -0.03643 -0.70521 D72 2.61054 -0.00028 0.00000 -0.01936 -0.02013 2.59041 D73 -2.95680 0.00056 0.00000 0.00248 0.00310 -2.95370 D74 -1.56910 -0.00005 0.00000 -0.02017 -0.02067 -1.58977 D75 -0.85325 0.00079 0.00000 0.00167 0.00256 -0.85069 D76 0.47826 -0.00047 0.00000 -0.01764 -0.01863 0.45963 D77 1.19411 0.00037 0.00000 0.00421 0.00460 1.19871 D78 -1.81848 0.00061 0.00000 -0.07467 -0.07455 -1.89303 D79 2.35170 0.00096 0.00000 -0.07388 -0.07390 2.27781 D80 0.27838 0.00007 0.00000 -0.06983 -0.06988 0.20850 D81 1.72577 -0.00039 0.00000 0.06819 0.06800 1.79377 D82 -2.42744 -0.00054 0.00000 0.06538 0.06521 -2.36223 D83 -0.35872 -0.00009 0.00000 0.06439 0.06445 -0.29426 D84 -2.05342 -0.00166 0.00000 0.04654 0.04658 -2.00684 D85 2.34014 -0.00090 0.00000 0.04926 0.04922 2.38935 D86 -0.09394 -0.00008 0.00000 0.04829 0.04831 -0.04563 D87 2.32593 0.00170 0.00000 -0.03631 -0.03654 2.28938 D88 0.29609 0.00019 0.00000 -0.03338 -0.03358 0.26251 D89 -2.07498 0.00063 0.00000 -0.04121 -0.04129 -2.11627 D90 -0.19603 -0.00036 0.00000 -0.00686 -0.00683 -0.20286 D91 1.84812 0.00172 0.00000 -0.00985 -0.00968 1.83844 D92 -2.13609 0.00076 0.00000 -0.00355 -0.00352 -2.13961 D93 -2.16962 -0.00205 0.00000 -0.00606 -0.00615 -2.17577 D94 -0.12546 0.00002 0.00000 -0.00905 -0.00900 -0.13447 D95 2.17351 -0.00093 0.00000 -0.00275 -0.00284 2.17067 D96 1.74757 -0.00083 0.00000 -0.00680 -0.00681 1.74077 D97 -2.49145 0.00124 0.00000 -0.00978 -0.00966 -2.50112 D98 -0.19248 0.00029 0.00000 -0.00348 -0.00350 -0.19598 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.169745 0.001800 NO RMS Displacement 0.022153 0.001200 NO Predicted change in Energy= 5.339375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412514 0.109528 -0.040086 2 6 0 0.403894 1.480269 0.042533 3 6 0 -0.612916 2.093025 0.840407 4 6 0 -0.540152 -0.597925 0.760951 5 1 0 1.018597 -0.409236 -0.779545 6 1 0 1.009212 2.086334 -0.628679 7 1 0 -0.696799 3.178757 0.813157 8 1 0 -0.591294 -1.680437 0.653790 9 6 0 -0.705543 -0.063941 2.178680 10 1 0 -1.478318 -0.620082 2.721090 11 1 0 0.243497 -0.242226 2.703062 12 6 0 -1.008477 1.455889 2.165340 13 1 0 -0.483595 1.952816 2.991521 14 1 0 -2.075263 1.643864 2.334386 15 6 0 -4.213291 0.949621 0.935700 16 1 0 -5.151407 0.854736 0.362552 17 1 0 -4.428573 1.141601 1.989813 18 8 0 -3.442264 2.024711 0.411473 19 8 0 -3.436433 -0.226131 0.822919 20 6 0 -2.350530 1.471433 -0.251884 21 1 0 -2.129984 1.935888 -1.205775 22 6 0 -2.403861 0.035770 -0.089876 23 1 0 -2.403371 -0.631317 -0.947524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373256 0.000000 3 C 2.400215 1.430375 0.000000 4 C 1.431685 2.392956 2.693105 0.000000 5 H 1.087774 2.150326 3.398144 2.199642 0.000000 6 H 2.147150 1.088233 2.188506 3.396593 2.500144 7 H 3.373242 2.165697 1.089309 3.780289 4.284037 8 H 2.166350 3.369584 3.778135 1.089005 2.502428 9 C 2.490595 2.859818 2.540090 1.523958 3.441363 10 H 3.425152 3.889584 3.412746 2.173198 4.305052 11 H 2.770769 3.173505 3.107462 2.124247 3.571725 12 C 2.948865 2.549843 1.522452 2.531756 4.032377 13 H 3.659421 3.115681 2.159553 3.388941 4.696467 14 H 3.765811 3.380173 2.138265 3.139726 4.846003 15 C 4.801665 4.732624 3.778777 3.989660 5.671085 16 H 5.628025 5.599559 4.728594 4.851042 6.400855 17 H 5.349933 5.221047 4.097021 4.433494 6.304450 18 O 4.327949 3.901982 2.862492 3.927162 5.219377 19 O 3.958767 4.274215 3.653907 2.920704 4.738006 20 C 3.087726 2.770128 2.144477 2.930110 3.894401 21 H 3.340466 2.861188 2.552068 3.579914 3.949030 22 C 2.817781 3.160316 2.881876 2.144501 3.519502 23 H 3.049836 3.649622 3.718126 2.528158 3.433278 6 7 8 9 10 6 H 0.000000 7 H 2.486514 0.000000 8 H 4.288929 4.862952 0.000000 9 C 3.930055 3.518497 2.225174 0.000000 10 H 4.973273 4.322287 2.486944 1.095756 0.000000 11 H 4.136304 4.019829 2.639099 1.098835 1.762880 12 C 3.503580 2.212198 3.506475 1.549784 2.199832 13 H 3.918181 2.508716 4.321703 2.185700 2.771717 14 H 4.299944 2.563240 4.009681 2.194761 2.373043 15 C 5.569016 4.165307 4.485036 3.857020 3.623764 16 H 6.360235 5.044566 5.225567 4.889580 4.607534 17 H 6.108889 4.411424 4.947077 3.917902 3.513161 18 O 4.571799 3.005121 4.681332 3.869771 4.023226 19 O 5.217125 4.370235 3.199754 3.053219 2.755442 20 C 3.436269 2.604629 3.721484 3.312249 3.738149 21 H 3.195344 2.770348 4.347800 4.181254 4.730531 22 C 4.017983 3.688888 2.604575 2.835590 3.031221 23 H 4.374130 4.530899 2.635998 3.602455 3.783461 11 12 13 14 15 11 H 0.000000 12 C 2.177194 0.000000 13 H 2.330254 1.097730 0.000000 14 H 3.011628 1.096332 1.749481 0.000000 15 C 4.940347 3.469749 4.375321 2.647538 0.000000 16 H 5.982165 4.557993 5.468612 3.738115 1.103432 17 H 4.924626 3.438989 4.150222 2.430857 1.092866 18 O 4.896449 3.053347 3.926262 2.389839 1.423066 19 O 4.132442 3.244419 4.262616 2.763004 1.413726 20 C 4.289208 2.764837 3.773175 2.606587 2.269916 21 H 5.065235 3.585052 4.508678 3.552607 3.146237 22 C 3.858275 3.008294 4.105788 2.927624 2.271776 23 H 4.525934 3.999010 5.087175 4.006873 3.053147 16 17 18 19 20 16 H 0.000000 17 H 1.803540 0.000000 18 O 2.071812 2.060060 0.000000 19 O 2.078785 2.053455 2.288146 0.000000 20 C 2.933045 3.074452 1.392135 2.283880 0.000000 21 H 3.571770 4.015743 2.084577 3.239867 1.083637 22 C 2.902482 3.106030 2.299025 1.402851 1.445759 23 H 3.387676 3.984047 3.159217 2.089464 2.215460 21 22 23 21 H 0.000000 22 C 2.220516 0.000000 23 H 2.594605 1.086538 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129794 -0.259797 -0.933437 2 6 0 2.011014 1.026652 -0.467851 3 6 0 0.966203 1.301910 0.469475 4 6 0 1.256935 -1.242058 -0.365104 5 1 0 2.759027 -0.496512 -1.788588 6 1 0 2.549072 1.846007 -0.940505 7 1 0 0.793202 2.340365 0.749253 8 1 0 1.292031 -2.251154 -0.773057 9 6 0 1.081224 -1.143865 1.145503 10 1 0 0.369257 -1.893543 1.508498 11 1 0 2.053525 -1.380947 1.599223 12 6 0 0.654786 0.287053 1.560779 13 1 0 1.156216 0.574639 2.493985 14 1 0 -0.419609 0.328618 1.775003 15 6 0 -2.525439 -0.123863 0.235457 16 1 0 -3.465641 -0.133296 -0.342030 17 1 0 -2.731291 -0.254718 1.300755 18 8 0 -1.857232 1.116660 0.036165 19 8 0 -1.657842 -1.150155 -0.203432 20 6 0 -0.739525 0.866843 -0.755266 21 1 0 -0.579796 1.597529 -1.539393 22 6 0 -0.671511 -0.555646 -1.004494 23 1 0 -0.636281 -0.952416 -2.015384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9639031 1.0248279 0.9542446 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 653.4025289330 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004916 0.001763 0.000306 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493901124 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0097 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 -0.000154449 -0.000097630 0.000065869 2 6 0.000244229 0.000148875 0.000420859 3 6 -0.021673081 -0.007615915 -0.014060022 4 6 -0.024624709 0.008700979 -0.010617741 5 1 -0.000011269 -0.000003926 -0.000021142 6 1 0.000045440 -0.000000787 0.000062045 7 1 -0.000256866 -0.000020939 -0.000451700 8 1 0.000299726 -0.000016292 0.000316247 9 6 -0.000642955 -0.000191003 -0.000603226 10 1 -0.000406072 0.001300190 -0.001261281 11 1 -0.000496007 -0.000523192 0.000613617 12 6 -0.000057756 -0.000579069 0.000061350 13 1 0.001076762 -0.000370343 -0.000374122 14 1 0.001279969 0.001455378 0.001392610 15 6 -0.000353354 0.000584282 0.000280361 16 1 0.000171134 -0.000001568 -0.000091779 17 1 -0.001211463 -0.000289169 0.001092194 18 8 0.000019389 -0.000092681 0.000038065 19 8 -0.000555310 -0.001668426 -0.000907488 20 6 0.021825018 0.007768438 0.013451231 21 1 -0.000705653 0.000240381 -0.000061372 22 6 0.025644989 -0.008914185 0.010735946 23 1 0.000542286 0.000186602 -0.000080522 ------------------------------------------------------------------- Cartesian Forces: Max 0.025644989 RMS 0.006715519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025722772 RMS 0.002763667 Search for a saddle point. Step number 24 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 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00031 0.00141 0.00320 0.00722 0.01326 Eigenvalues --- 0.01361 0.01435 0.01470 0.01651 0.01855 Eigenvalues --- 0.02196 0.02244 0.02294 0.02451 0.02585 Eigenvalues --- 0.03250 0.03313 0.03593 0.03826 0.04258 Eigenvalues --- 0.04560 0.05026 0.05191 0.05232 0.05285 Eigenvalues --- 0.05760 0.06107 0.06637 0.07890 0.08405 Eigenvalues --- 0.08789 0.09390 0.10873 0.11749 0.11966 Eigenvalues --- 0.12444 0.15755 0.16002 0.16522 0.19316 Eigenvalues --- 0.22620 0.23744 0.25294 0.26166 0.27150 Eigenvalues --- 0.28333 0.29468 0.30379 0.30944 0.31633 Eigenvalues --- 0.32910 0.33808 0.35161 0.35175 0.36030 Eigenvalues --- 0.36122 0.38805 0.38922 0.40453 0.40580 Eigenvalues --- 0.427401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D81 D83 D80 1 0.60889 0.38346 -0.18406 -0.18214 0.17776 D78 D82 D79 D71 A41 1 0.17730 -0.17490 0.17382 0.13367 -0.12454 RFO step: Lambda0=9.430717060D-04 Lambda=-1.96534197D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.02120143 RMS(Int)= 0.00262372 Iteration 2 RMS(Cart)= 0.00227075 RMS(Int)= 0.00022376 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00022373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022373 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000718 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59508 -0.00165 0.00000 0.00014 0.00033 2.59541 R2 2.70549 -0.00062 0.00000 0.00030 0.00040 2.70589 R3 2.05559 0.00001 0.00000 0.00002 0.00002 2.05562 R4 2.70302 -0.00120 0.00000 0.00021 0.00028 2.70330 R5 2.05646 -0.00001 0.00000 -0.00001 -0.00001 2.05645 R6 2.05850 0.00001 0.00000 -0.00004 -0.00004 2.05846 R7 2.87702 0.00004 0.00000 -0.00063 -0.00074 2.87627 R8 4.05247 -0.02372 0.00000 0.00000 0.00000 4.05247 R9 2.05792 -0.00003 0.00000 -0.00003 -0.00003 2.05790 R10 2.87986 -0.00070 0.00000 -0.00079 -0.00081 2.87905 R11 4.05252 -0.02572 0.00000 0.00000 0.00000 4.05252 R12 2.07068 -0.00148 0.00000 0.00100 0.00080 2.07148 R13 2.07650 -0.00005 0.00000 0.00005 0.00005 2.07655 R14 2.92867 -0.00051 0.00000 0.00071 0.00026 2.92893 R15 6.63891 -0.00257 0.00000 0.16167 0.16198 6.80089 R16 2.07441 0.00007 0.00000 0.00006 0.00006 2.07447 R17 2.07177 -0.00173 0.00000 -0.00039 -0.00066 2.07111 R18 4.59365 -0.00104 0.00000 0.23906 0.23892 4.83257 R19 2.08518 -0.00010 0.00000 0.00113 0.00113 2.08631 R20 2.06522 0.00102 0.00000 0.00071 0.00083 2.06605 R21 2.68920 0.00077 0.00000 0.00130 0.00123 2.69044 R22 2.67156 0.00241 0.00000 -0.00129 -0.00131 2.67024 R23 2.63075 0.00150 0.00000 0.00256 0.00260 2.63335 R24 2.65100 0.00211 0.00000 0.00255 0.00272 2.65372 R25 2.04778 0.00001 0.00000 0.00038 0.00038 2.04816 R26 2.73209 0.00308 0.00000 0.00091 0.00090 2.73299 R27 2.05326 -0.00005 0.00000 0.00022 0.00022 2.05348 A1 2.04361 0.00009 0.00000 0.00017 0.00014 2.04375 A2 2.11815 -0.00010 0.00000 -0.00026 -0.00024 2.11791 A3 2.11232 -0.00004 0.00000 -0.00014 -0.00013 2.11220 A4 2.05514 -0.00064 0.00000 -0.00012 -0.00017 2.05497 A5 2.11216 0.00024 0.00000 -0.00007 -0.00005 2.11211 A6 2.09542 0.00033 0.00000 0.00031 0.00034 2.09576 A7 2.05756 -0.00020 0.00000 0.00000 0.00007 2.05763 A8 2.08387 0.00024 0.00000 -0.00146 -0.00151 2.08236 A9 1.73930 -0.00152 0.00000 0.00009 0.00012 1.73942 A10 2.00301 -0.00028 0.00000 0.00057 0.00058 2.00359 A11 1.78623 0.00076 0.00000 -0.00099 -0.00101 1.78522 A12 1.68247 0.00128 0.00000 0.00251 0.00246 1.68493 A13 2.05713 -0.00042 0.00000 -0.00046 -0.00041 2.05672 A14 2.00378 0.00040 0.00000 -0.00020 -0.00031 2.00347 A15 1.78267 -0.00120 0.00000 -0.00170 -0.00162 1.78104 A16 2.02056 -0.00031 0.00000 -0.00030 -0.00023 2.02033 A17 1.78634 0.00039 0.00000 -0.00049 -0.00054 1.78581 A18 1.74288 0.00137 0.00000 0.00379 0.00373 1.74661 A19 1.93821 -0.00015 0.00000 0.00060 0.00061 1.93882 A20 1.86854 0.00044 0.00000 -0.00106 -0.00103 1.86752 A21 1.93566 -0.00097 0.00000 0.00032 0.00045 1.93611 A22 1.86558 -0.00051 0.00000 -0.00221 -0.00201 1.86357 A23 1.94350 0.00074 0.00000 0.00252 0.00223 1.94573 A24 1.90926 0.00048 0.00000 -0.00043 -0.00050 1.90877 A25 1.80770 -0.00060 0.00000 0.00999 0.00924 1.81694 A26 1.94670 -0.00010 0.00000 0.00081 0.00089 1.94758 A27 1.91910 0.00022 0.00000 -0.00252 -0.00258 1.91652 A28 1.89152 -0.00062 0.00000 0.00026 0.00060 1.89211 A29 1.92197 0.00036 0.00000 -0.00179 -0.00173 1.92024 A30 1.93587 0.00033 0.00000 0.00242 0.00197 1.93783 A31 1.84585 -0.00021 0.00000 0.00081 0.00085 1.84670 A32 2.65670 -0.00110 0.00000 -0.02852 -0.02869 2.62802 A33 1.92691 -0.00050 0.00000 0.00069 0.00061 1.92752 A34 1.91161 0.00024 0.00000 0.00022 0.00021 1.91181 A35 1.93289 -0.00008 0.00000 -0.00110 -0.00081 1.93208 A36 1.90639 0.00040 0.00000 -0.00110 -0.00062 1.90577 A37 1.90847 0.00115 0.00000 0.00367 0.00372 1.91218 A38 1.87673 -0.00122 0.00000 -0.00247 -0.00320 1.87353 A39 0.73939 0.00043 0.00000 -0.02007 -0.01991 0.71949 A40 1.51803 -0.00324 0.00000 -0.04415 -0.04453 1.47350 A41 1.55311 -0.00320 0.00000 -0.04990 -0.04989 1.50322 A42 1.87568 0.00147 0.00000 -0.00683 -0.00797 1.86771 A43 1.87665 0.00118 0.00000 -0.01004 -0.01106 1.86559 A44 1.85201 0.00137 0.00000 -0.00355 -0.00345 1.84856 A45 1.73070 -0.00097 0.00000 -0.00077 -0.00082 1.72988 A46 1.83449 0.00086 0.00000 0.00167 0.00174 1.83623 A47 1.99184 -0.00052 0.00000 0.00397 0.00412 1.99596 A48 1.88844 -0.00038 0.00000 -0.00158 -0.00186 1.88659 A49 2.13148 0.00007 0.00000 -0.00052 -0.00047 2.13101 A50 1.90324 0.00178 0.00000 -0.00386 -0.00362 1.89962 A51 1.88161 0.00115 0.00000 -0.00058 -0.00065 1.88096 A52 1.70253 -0.00154 0.00000 -0.00229 -0.00222 1.70031 A53 1.86027 -0.00101 0.00000 -0.00041 -0.00065 1.85963 A54 1.98156 -0.00034 0.00000 0.00497 0.00499 1.98656 A55 2.11905 0.00039 0.00000 0.00089 0.00092 2.11997 D1 -0.07821 0.00007 0.00000 0.00258 0.00261 -0.07561 D2 -3.00388 0.00040 0.00000 0.00191 0.00194 -3.00194 D3 2.92021 -0.00036 0.00000 0.00081 0.00083 2.92104 D4 -0.00546 -0.00003 0.00000 0.00014 0.00016 -0.00530 D5 3.06913 -0.00052 0.00000 -0.00082 -0.00083 3.06830 D6 -0.73872 -0.00110 0.00000 -0.00231 -0.00227 -0.74099 D7 1.12879 -0.00003 0.00000 0.00108 0.00106 1.12985 D8 0.07020 -0.00009 0.00000 0.00095 0.00095 0.07115 D9 2.54553 -0.00067 0.00000 -0.00054 -0.00048 2.54505 D10 -1.87014 0.00040 0.00000 0.00285 0.00284 -1.86730 D11 -3.01634 0.00034 0.00000 -0.00004 -0.00001 -3.01636 D12 0.69479 0.00089 0.00000 0.00143 0.00142 0.69621 D13 -1.10355 0.00023 0.00000 -0.00116 -0.00111 -1.10466 D14 -0.08852 0.00001 0.00000 0.00058 0.00060 -0.08792 D15 -2.66056 0.00055 0.00000 0.00204 0.00203 -2.65854 D16 1.82427 -0.00011 0.00000 -0.00055 -0.00050 1.82377 D17 -0.43639 -0.00116 0.00000 -0.00616 -0.00621 -0.44260 D18 1.70098 -0.00062 0.00000 -0.00965 -0.00960 1.69138 D19 -2.57234 -0.00110 0.00000 -0.00989 -0.00965 -2.58199 D20 -3.02540 -0.00066 0.00000 -0.00459 -0.00468 -3.03009 D21 -0.88803 -0.00011 0.00000 -0.00807 -0.00808 -0.89611 D22 1.12183 -0.00059 0.00000 -0.00831 -0.00813 1.11371 D23 1.39420 -0.00210 0.00000 -0.00491 -0.00496 1.38923 D24 -2.75161 -0.00156 0.00000 -0.00839 -0.00836 -2.75997 D25 -0.74175 -0.00204 0.00000 -0.00864 -0.00841 -0.75016 D26 -3.12509 0.00060 0.00000 -0.00884 -0.00907 -3.13416 D27 -1.05647 0.00009 0.00000 -0.00603 -0.00608 -1.06255 D28 1.15965 0.00006 0.00000 -0.00628 -0.00627 1.15338 D29 -1.00400 0.00009 0.00000 -0.00915 -0.00929 -1.01329 D30 1.06462 -0.00042 0.00000 -0.00633 -0.00630 1.05832 D31 -3.00244 -0.00045 0.00000 -0.00658 -0.00649 -3.00893 D32 1.04032 0.00036 0.00000 -0.00802 -0.00818 1.03214 D33 3.10894 -0.00015 0.00000 -0.00520 -0.00519 3.10375 D34 -0.95812 -0.00018 0.00000 -0.00546 -0.00538 -0.96350 D35 3.09775 0.00055 0.00000 0.00107 0.00082 3.09856 D36 -1.15487 0.00012 0.00000 -0.00187 -0.00186 -1.15673 D37 0.92689 0.00041 0.00000 -0.00286 -0.00283 0.92406 D38 -0.69578 -0.00007 0.00000 -0.00045 -0.00066 -0.69644 D39 1.33479 -0.00051 0.00000 -0.00339 -0.00334 1.33145 D40 -2.86664 -0.00021 0.00000 -0.00438 -0.00431 -2.87095 D41 1.20599 0.00106 0.00000 0.00103 0.00076 1.20675 D42 -3.04662 0.00062 0.00000 -0.00191 -0.00191 -3.04854 D43 -0.96487 0.00092 0.00000 -0.00290 -0.00289 -0.96776 D44 -2.82249 -0.00136 0.00000 -0.00520 -0.00503 -2.82752 D45 -0.80931 -0.00102 0.00000 -0.00799 -0.00800 -0.81731 D46 1.39848 -0.00088 0.00000 -0.00836 -0.00833 1.39014 D47 1.32362 -0.00058 0.00000 -0.00382 -0.00373 1.31989 D48 -2.94639 -0.00023 0.00000 -0.00662 -0.00670 -2.95309 D49 -0.73860 -0.00009 0.00000 -0.00698 -0.00703 -0.74564 D50 -0.75901 -0.00085 0.00000 -0.00466 -0.00461 -0.76362 D51 1.25417 -0.00050 0.00000 -0.00746 -0.00759 1.24658 D52 -2.82123 -0.00036 0.00000 -0.00782 -0.00792 -2.82915 D53 -1.55855 0.00088 0.00000 0.02581 0.02626 -1.53229 D54 2.69223 0.00073 0.00000 0.02805 0.02833 2.72057 D55 0.60785 0.00004 0.00000 0.02850 0.02892 0.63677 D56 -0.32966 0.00055 0.00000 0.00620 0.00618 -0.32348 D57 -2.46538 0.00008 0.00000 0.01011 0.01007 -2.45532 D58 1.78059 -0.00007 0.00000 0.00875 0.00890 1.78950 D59 -2.49750 0.00092 0.00000 0.00336 0.00344 -2.49407 D60 1.64995 0.00045 0.00000 0.00727 0.00733 1.65728 D61 -0.38725 0.00029 0.00000 0.00591 0.00616 -0.38109 D62 1.72747 0.00080 0.00000 0.00483 0.00488 1.73235 D63 -0.40825 0.00033 0.00000 0.00874 0.00877 -0.39949 D64 -2.44546 0.00018 0.00000 0.00738 0.00760 -2.43786 D65 -0.59068 -0.00013 0.00000 -0.02662 -0.02702 -0.61770 D66 1.01175 -0.00136 0.00000 -0.05053 -0.05021 0.96154 D67 1.42499 -0.00027 0.00000 -0.03516 -0.03512 1.38986 D68 -0.71754 0.00006 0.00000 -0.03789 -0.03789 -0.75544 D69 -2.80102 -0.00042 0.00000 -0.03754 -0.03739 -2.83840 D70 0.80666 -0.00046 0.00000 0.02827 0.02821 0.83487 D71 -0.70521 0.00082 0.00000 0.04001 0.03985 -0.66536 D72 2.59041 -0.00008 0.00000 0.02122 0.02061 2.61102 D73 -2.95370 0.00044 0.00000 0.00266 0.00300 -2.95070 D74 -1.58977 0.00016 0.00000 0.02123 0.02085 -1.56892 D75 -0.85069 0.00067 0.00000 0.00266 0.00324 -0.84746 D76 0.45963 -0.00042 0.00000 0.01973 0.01876 0.47840 D77 1.19871 0.00009 0.00000 0.00116 0.00115 1.19986 D78 -1.89303 0.00058 0.00000 0.07985 0.07996 -1.81307 D79 2.27781 0.00080 0.00000 0.07955 0.07947 2.35728 D80 0.20850 -0.00010 0.00000 0.07718 0.07720 0.28570 D81 1.79377 -0.00043 0.00000 -0.07444 -0.07459 1.71918 D82 -2.36223 -0.00034 0.00000 -0.07184 -0.07187 -2.43410 D83 -0.29426 0.00008 0.00000 -0.07254 -0.07241 -0.36667 D84 -2.00684 -0.00156 0.00000 -0.05094 -0.05085 -2.05769 D85 2.38935 -0.00095 0.00000 -0.04981 -0.04977 2.33959 D86 -0.04563 -0.00010 0.00000 -0.05142 -0.05132 -0.09696 D87 2.28938 0.00163 0.00000 0.03729 0.03692 2.32631 D88 0.26251 -0.00007 0.00000 0.04012 0.03983 0.30234 D89 -2.11627 0.00063 0.00000 0.03484 0.03469 -2.08158 D90 -0.20286 -0.00016 0.00000 0.00810 0.00811 -0.19475 D91 1.83844 0.00197 0.00000 0.00311 0.00325 1.84169 D92 -2.13961 0.00073 0.00000 0.01102 0.01099 -2.12862 D93 -2.17577 -0.00196 0.00000 0.01203 0.01202 -2.16375 D94 -0.13447 0.00017 0.00000 0.00705 0.00717 -0.12730 D95 2.17067 -0.00107 0.00000 0.01496 0.01490 2.18557 D96 1.74077 -0.00071 0.00000 0.00813 0.00815 1.74892 D97 -2.50112 0.00141 0.00000 0.00314 0.00329 -2.49782 D98 -0.19598 0.00018 0.00000 0.01105 0.01103 -0.18495 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.167434 0.001800 NO RMS Displacement 0.022718 0.001200 NO Predicted change in Energy=-2.284697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406401 0.106673 -0.044612 2 6 0 0.401920 1.477768 0.035329 3 6 0 -0.605746 2.094447 0.841999 4 6 0 -0.542396 -0.596983 0.764696 5 1 0 1.004650 -0.414853 -0.788512 6 1 0 1.002614 2.080934 -0.642607 7 1 0 -0.687443 3.180295 0.813545 8 1 0 -0.597221 -1.679455 0.659099 9 6 0 -0.693665 -0.061655 2.183033 10 1 0 -1.463568 -0.614852 2.733337 11 1 0 0.258874 -0.245508 2.699137 12 6 0 -0.986856 1.460243 2.172113 13 1 0 -0.443660 1.953510 2.988632 14 1 0 -2.048792 1.657536 2.357989 15 6 0 -4.231665 0.940455 0.916364 16 1 0 -5.129549 0.840396 0.281802 17 1 0 -4.517175 1.123727 1.955696 18 8 0 -3.437993 2.026742 0.450490 19 8 0 -3.435709 -0.224751 0.842844 20 6 0 -2.355389 1.476874 -0.233237 21 1 0 -2.144707 1.945408 -1.187592 22 6 0 -2.408807 0.040022 -0.077694 23 1 0 -2.408476 -0.624026 -0.937846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373430 0.000000 3 C 2.400368 1.430524 0.000000 4 C 1.431896 2.393386 2.693285 0.000000 5 H 1.087785 2.150351 3.398312 2.199767 0.000000 6 H 2.147272 1.088229 2.188849 3.396881 2.500049 7 H 3.373437 2.165856 1.089288 3.780377 4.284256 8 H 2.166269 3.369781 3.778341 1.088992 2.502156 9 C 2.490157 2.860552 2.540645 1.523528 3.440799 10 H 3.425548 3.890802 3.413696 2.173574 4.305289 11 H 2.770191 3.175848 3.109971 2.123118 3.570512 12 C 2.947403 2.548499 1.522058 2.531905 4.030803 13 H 3.651573 3.108590 2.157352 3.385359 4.687597 14 H 3.769037 3.381280 2.138106 3.144943 4.849615 15 C 4.809400 4.747108 3.805853 3.999679 5.671195 16 H 5.593893 5.573521 4.727711 4.831275 6.352134 17 H 5.410845 5.292509 4.181136 4.492015 6.355191 18 O 4.325640 3.901110 2.859980 3.920094 5.218581 19 O 3.957174 4.275283 3.658875 2.918206 4.734368 20 C 3.088773 2.770358 2.144477 2.929795 3.895744 21 H 3.345968 2.863483 2.551441 3.583655 3.955824 22 C 2.816191 3.159125 2.884012 2.144501 3.516228 23 H 3.042256 3.641831 3.715882 2.526190 3.422788 6 7 8 9 10 6 H 0.000000 7 H 2.487020 0.000000 8 H 4.288874 4.863040 0.000000 9 C 3.930940 3.519343 2.224624 0.000000 10 H 4.974567 4.323321 2.487247 1.096181 0.000000 11 H 4.139171 4.023319 2.636448 1.098861 1.761928 12 C 3.502270 2.212223 3.506955 1.549921 2.201873 13 H 3.910735 2.509070 4.318419 2.184579 2.775225 14 H 4.300456 2.560737 4.016067 2.196041 2.376367 15 C 5.579316 4.193920 4.487684 3.889231 3.658242 16 H 6.324309 5.048780 5.199423 4.909729 4.644049 17 H 6.175395 4.494533 4.990495 4.009494 3.598875 18 O 4.573487 3.004666 4.674334 3.859332 4.010955 19 O 5.217419 4.375861 3.194830 3.056388 2.759616 20 C 3.436373 2.603736 3.721537 3.311610 3.737810 21 H 3.197031 2.766426 4.352541 4.182695 4.732078 22 C 4.015251 3.690354 2.604095 2.839531 3.037142 23 H 4.363428 4.527933 2.635301 3.605097 3.790847 11 12 13 14 15 11 H 0.000000 12 C 2.176967 0.000000 13 H 2.326594 1.097761 0.000000 14 H 3.010528 1.095985 1.749789 0.000000 15 C 4.974910 3.517936 4.435038 2.712457 0.000000 16 H 6.004814 4.595584 5.524808 3.803858 1.104027 17 H 5.023759 3.552919 4.283577 2.557286 1.093304 18 O 4.887367 3.048439 3.926011 2.388461 1.423718 19 O 4.134755 3.256231 4.278035 2.786073 1.413031 20 C 4.289498 2.767466 3.776551 2.615549 2.264893 21 H 5.067936 3.586589 4.509376 3.558541 3.129210 22 C 3.861197 3.016721 4.114073 2.945932 2.263128 23 H 4.526111 4.004625 5.091309 4.024603 3.034752 16 17 18 19 20 16 H 0.000000 17 H 1.804771 0.000000 18 O 2.072977 2.060514 0.000000 19 O 2.078076 2.055821 2.285425 0.000000 20 C 2.892461 3.096686 1.393509 2.284857 0.000000 21 H 3.505631 4.022937 2.088664 3.240208 1.083837 22 C 2.858719 3.123189 2.298969 1.404288 1.446233 23 H 3.322095 3.984199 3.164483 2.094155 2.216545 21 22 23 21 H 0.000000 22 C 2.220837 0.000000 23 H 2.594983 1.086656 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121742 -0.279583 -0.942340 2 6 0 2.010675 1.015080 -0.497568 3 6 0 0.976337 1.308555 0.446052 4 6 0 1.250571 -1.249622 -0.350384 5 1 0 2.741981 -0.532214 -1.799521 6 1 0 2.545917 1.824846 -0.989540 7 1 0 0.808370 2.351953 0.709976 8 1 0 1.279110 -2.265210 -0.742392 9 6 0 1.090316 -1.127127 1.159732 10 1 0 0.379532 -1.868756 1.542336 11 1 0 2.066107 -1.363059 1.606569 12 6 0 0.677489 0.312811 1.557737 13 1 0 1.198727 0.612973 2.476047 14 1 0 -0.392136 0.365047 1.790884 15 6 0 -2.544244 -0.118087 0.212139 16 1 0 -3.445852 -0.118581 -0.425026 17 1 0 -2.819213 -0.243387 1.262856 18 8 0 -1.849984 1.114761 0.053831 19 8 0 -1.660532 -1.151565 -0.172090 20 6 0 -0.743402 0.858755 -0.753514 21 1 0 -0.592596 1.580983 -1.547459 22 6 0 -0.679382 -0.566740 -0.989005 23 1 0 -0.646444 -0.974418 -1.995749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9658907 1.0217846 0.9513592 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 653.0505390484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006860 -0.002036 0.001010 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494121239 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0097 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 -0.000235001 0.000133842 0.000039434 2 6 0.000197595 -0.000102217 0.000328095 3 6 -0.021818454 -0.007777983 -0.013843144 4 6 -0.024500889 0.008619855 -0.010724395 5 1 -0.000009912 0.000000471 -0.000017276 6 1 0.000058346 -0.000006457 0.000068973 7 1 -0.000237499 -0.000022816 -0.000391261 8 1 0.000281771 -0.000034004 0.000283139 9 6 -0.000759686 -0.000349465 -0.000379454 10 1 -0.000426039 0.001617736 -0.001523476 11 1 -0.000453617 -0.000508230 0.000574519 12 6 0.000145787 -0.000418139 0.000248247 13 1 0.000919541 -0.000294925 -0.000351684 14 1 0.000720287 0.001183480 0.001074873 15 6 -0.000513782 0.001067483 0.000715565 16 1 0.000182274 0.000053459 -0.000060516 17 1 -0.000605730 -0.000564736 0.000447529 18 8 -0.000222454 -0.000503218 0.000017112 19 8 -0.000466688 -0.001210680 -0.000846608 20 6 0.021907060 0.007738625 0.013504769 21 1 -0.000715531 0.000286348 -0.000045187 22 6 0.026326874 -0.009123604 0.010944731 23 1 0.000225746 0.000215175 -0.000063987 ------------------------------------------------------------------- Cartesian Forces: Max 0.026326874 RMS 0.006761032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025826368 RMS 0.002775502 Search for a saddle point. Step number 25 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 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00218 0.00070 0.00282 0.00725 0.01326 Eigenvalues --- 0.01365 0.01448 0.01585 0.01644 0.01843 Eigenvalues --- 0.02202 0.02259 0.02417 0.02473 0.02597 Eigenvalues --- 0.03258 0.03341 0.03589 0.03832 0.04270 Eigenvalues --- 0.04574 0.05028 0.05181 0.05234 0.05284 Eigenvalues --- 0.05763 0.06110 0.06646 0.07904 0.08418 Eigenvalues --- 0.08791 0.09400 0.10887 0.11751 0.11993 Eigenvalues --- 0.12448 0.15763 0.15988 0.16532 0.19320 Eigenvalues --- 0.22545 0.23742 0.25278 0.26152 0.27188 Eigenvalues --- 0.28183 0.29425 0.30378 0.30935 0.31572 Eigenvalues --- 0.32889 0.33795 0.35161 0.35173 0.36030 Eigenvalues --- 0.36122 0.38806 0.38922 0.40444 0.40580 Eigenvalues --- 0.427411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D64 D61 D63 D60 1 0.53663 -0.19877 -0.19628 -0.19454 -0.19204 R18 D62 D59 A25 D58 1 -0.18585 -0.18257 -0.18007 -0.17463 -0.16642 RFO step: Lambda0=1.570792953D-03 Lambda=-3.84755028D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.02062945 RMS(Int)= 0.00428390 Iteration 2 RMS(Cart)= 0.00370109 RMS(Int)= 0.00023149 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00023138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023138 Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00001014 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59541 -0.00181 0.00000 0.00106 0.00115 2.59656 R2 2.70589 -0.00066 0.00000 0.00101 0.00105 2.70694 R3 2.05562 0.00001 0.00000 -0.00001 -0.00001 2.05561 R4 2.70330 -0.00110 0.00000 0.00039 0.00045 2.70375 R5 2.05645 -0.00001 0.00000 0.00004 0.00004 2.05649 R6 2.05846 0.00001 0.00000 -0.00013 -0.00013 2.05833 R7 2.87627 -0.00009 0.00000 0.00070 0.00066 2.87693 R8 4.05247 -0.02386 0.00000 0.00000 0.00000 4.05248 R9 2.05790 -0.00001 0.00000 -0.00023 -0.00023 2.05767 R10 2.87905 -0.00066 0.00000 0.00159 0.00167 2.88072 R11 4.05252 -0.02583 0.00000 0.00000 0.00000 4.05252 R12 2.07148 -0.00179 0.00000 0.00567 0.00546 2.07694 R13 2.07655 -0.00004 0.00000 0.00033 0.00033 2.07688 R14 2.92893 -0.00058 0.00000 -0.00262 -0.00284 2.92608 R15 6.80089 -0.00271 0.00000 0.26602 0.26600 7.06689 R16 2.07447 0.00006 0.00000 -0.00016 -0.00016 2.07431 R17 2.07111 -0.00161 0.00000 -0.00194 -0.00179 2.06932 R18 4.83257 -0.00146 0.00000 0.10364 0.10393 4.93650 R19 2.08631 -0.00012 0.00000 0.00078 0.00078 2.08709 R20 2.06605 0.00052 0.00000 0.00166 0.00161 2.06766 R21 2.69044 0.00043 0.00000 0.00498 0.00506 2.69549 R22 2.67024 0.00236 0.00000 -0.00398 -0.00423 2.66601 R23 2.63335 0.00151 0.00000 0.00095 0.00118 2.63453 R24 2.65372 0.00205 0.00000 0.00085 0.00061 2.65433 R25 2.04816 0.00002 0.00000 0.00008 0.00008 2.04824 R26 2.73299 0.00296 0.00000 0.00087 0.00083 2.73382 R27 2.05348 -0.00008 0.00000 0.00021 0.00021 2.05369 A1 2.04375 0.00004 0.00000 -0.00163 -0.00173 2.04203 A2 2.11791 -0.00008 0.00000 0.00034 0.00038 2.11829 A3 2.11220 -0.00001 0.00000 0.00142 0.00147 2.11367 A4 2.05497 -0.00060 0.00000 0.00014 0.00007 2.05503 A5 2.11211 0.00021 0.00000 -0.00016 -0.00012 2.11199 A6 2.09576 0.00032 0.00000 -0.00047 -0.00044 2.09532 A7 2.05763 -0.00020 0.00000 -0.00031 -0.00026 2.05737 A8 2.08236 0.00032 0.00000 0.00183 0.00165 2.08400 A9 1.73942 -0.00146 0.00000 -0.00432 -0.00420 1.73523 A10 2.00359 -0.00033 0.00000 0.00172 0.00180 2.00539 A11 1.78522 0.00073 0.00000 0.00175 0.00171 1.78693 A12 1.68493 0.00120 0.00000 -0.00314 -0.00319 1.68174 A13 2.05672 -0.00041 0.00000 0.00031 0.00033 2.05705 A14 2.00347 0.00044 0.00000 -0.00990 -0.01000 1.99347 A15 1.78104 -0.00117 0.00000 -0.00241 -0.00233 1.77871 A16 2.02033 -0.00031 0.00000 0.00211 0.00215 2.02248 A17 1.78581 0.00043 0.00000 -0.00178 -0.00188 1.78393 A18 1.74661 0.00120 0.00000 0.01595 0.01593 1.76254 A19 1.93882 -0.00020 0.00000 0.00887 0.00965 1.94846 A20 1.86752 0.00045 0.00000 -0.00583 -0.00593 1.86159 A21 1.93611 -0.00092 0.00000 -0.00483 -0.00525 1.93086 A22 1.86357 -0.00046 0.00000 -0.00321 -0.00334 1.86022 A23 1.94573 0.00069 0.00000 0.00708 0.00664 1.95237 A24 1.90877 0.00047 0.00000 -0.00277 -0.00249 1.90627 A25 1.81694 -0.00057 0.00000 -0.04466 -0.04472 1.77222 A26 1.94758 -0.00018 0.00000 -0.00236 -0.00245 1.94513 A27 1.91652 0.00029 0.00000 0.00327 0.00335 1.91987 A28 1.89211 -0.00065 0.00000 -0.00391 -0.00430 1.88781 A29 1.92024 0.00038 0.00000 -0.00045 -0.00049 1.91975 A30 1.93783 0.00035 0.00000 0.00391 0.00413 1.94197 A31 1.84670 -0.00020 0.00000 -0.00033 -0.00011 1.84659 A32 2.62802 -0.00109 0.00000 0.03109 0.03033 2.65834 A33 1.92752 -0.00057 0.00000 -0.00075 -0.00075 1.92677 A34 1.91181 0.00019 0.00000 -0.00076 -0.00065 1.91116 A35 1.93208 -0.00002 0.00000 -0.00060 -0.00055 1.93153 A36 1.90577 0.00060 0.00000 -0.00076 -0.00045 1.90533 A37 1.91218 0.00110 0.00000 0.00426 0.00407 1.91626 A38 1.87353 -0.00131 0.00000 -0.00141 -0.00170 1.87183 A39 0.71949 0.00037 0.00000 -0.02967 -0.02912 0.69037 A40 1.47350 -0.00317 0.00000 -0.02970 -0.03012 1.44337 A41 1.50322 -0.00312 0.00000 -0.04361 -0.04364 1.45958 A42 1.86771 0.00154 0.00000 -0.00645 -0.00698 1.86073 A43 1.86559 0.00133 0.00000 -0.00997 -0.01037 1.85522 A44 1.84856 0.00149 0.00000 -0.00018 -0.00005 1.84850 A45 1.72988 -0.00097 0.00000 0.00107 0.00110 1.73098 A46 1.83623 0.00077 0.00000 0.00072 0.00063 1.83685 A47 1.99596 -0.00060 0.00000 0.00324 0.00330 1.99926 A48 1.88659 -0.00035 0.00000 -0.00318 -0.00333 1.88326 A49 2.13101 0.00010 0.00000 -0.00123 -0.00119 2.12983 A50 1.89962 0.00196 0.00000 0.00034 0.00029 1.89991 A51 1.88096 0.00123 0.00000 -0.00226 -0.00223 1.87873 A52 1.70031 -0.00154 0.00000 -0.01005 -0.01001 1.69030 A53 1.85963 -0.00116 0.00000 0.00166 0.00159 1.86122 A54 1.98656 -0.00036 0.00000 0.00594 0.00591 1.99247 A55 2.11997 0.00039 0.00000 0.00252 0.00254 2.12252 D1 -0.07561 0.00005 0.00000 -0.00511 -0.00508 -0.08069 D2 -3.00194 0.00037 0.00000 -0.00246 -0.00246 -3.00441 D3 2.92104 -0.00036 0.00000 -0.00403 -0.00403 2.91701 D4 -0.00530 -0.00003 0.00000 -0.00138 -0.00141 -0.00671 D5 3.06830 -0.00050 0.00000 0.00231 0.00222 3.07052 D6 -0.74099 -0.00101 0.00000 -0.00767 -0.00766 -0.74865 D7 1.12985 -0.00009 0.00000 0.00589 0.00586 1.13571 D8 0.07115 -0.00009 0.00000 0.00133 0.00126 0.07241 D9 2.54505 -0.00059 0.00000 -0.00866 -0.00862 2.53643 D10 -1.86730 0.00032 0.00000 0.00491 0.00490 -1.86240 D11 -3.01636 0.00036 0.00000 0.00147 0.00140 -3.01496 D12 0.69621 0.00086 0.00000 -0.00508 -0.00514 0.69107 D13 -1.10466 0.00024 0.00000 0.00075 0.00073 -1.10394 D14 -0.08792 0.00002 0.00000 -0.00111 -0.00115 -0.08907 D15 -2.65854 0.00053 0.00000 -0.00767 -0.00769 -2.66623 D16 1.82377 -0.00010 0.00000 -0.00184 -0.00182 1.82195 D17 -0.44260 -0.00109 0.00000 0.03063 0.03060 -0.41200 D18 1.69138 -0.00052 0.00000 0.03073 0.03064 1.72203 D19 -2.58199 -0.00097 0.00000 0.02992 0.02992 -2.55207 D20 -3.03009 -0.00063 0.00000 0.02490 0.02489 -3.00519 D21 -0.89611 -0.00007 0.00000 0.02500 0.02494 -0.87117 D22 1.11371 -0.00051 0.00000 0.02419 0.02421 1.13792 D23 1.38923 -0.00199 0.00000 0.02410 0.02415 1.41338 D24 -2.75997 -0.00143 0.00000 0.02420 0.02419 -2.73578 D25 -0.75016 -0.00187 0.00000 0.02340 0.02347 -0.72669 D26 -3.13416 0.00064 0.00000 0.00370 0.00352 -3.13064 D27 -1.06255 0.00008 0.00000 0.00762 0.00757 -1.05498 D28 1.15338 0.00006 0.00000 0.00704 0.00701 1.16040 D29 -1.01329 0.00014 0.00000 0.00240 0.00230 -1.01099 D30 1.05832 -0.00042 0.00000 0.00632 0.00635 1.06467 D31 -3.00893 -0.00044 0.00000 0.00573 0.00579 -3.00314 D32 1.03214 0.00033 0.00000 0.00367 0.00364 1.03577 D33 3.10375 -0.00022 0.00000 0.00759 0.00768 3.11144 D34 -0.96350 -0.00025 0.00000 0.00700 0.00713 -0.95637 D35 3.09856 0.00047 0.00000 0.04646 0.04614 -3.13848 D36 -1.15673 0.00007 0.00000 0.04395 0.04378 -1.11295 D37 0.92406 0.00039 0.00000 0.03433 0.03430 0.95835 D38 -0.69644 -0.00008 0.00000 0.03611 0.03588 -0.66056 D39 1.33145 -0.00047 0.00000 0.03360 0.03352 1.36497 D40 -2.87095 -0.00015 0.00000 0.02398 0.02403 -2.84692 D41 1.20675 0.00101 0.00000 0.04390 0.04367 1.25042 D42 -3.04854 0.00061 0.00000 0.04140 0.04131 -3.00723 D43 -0.96776 0.00093 0.00000 0.03177 0.03182 -0.93593 D44 -2.82752 -0.00126 0.00000 0.00121 0.00119 -2.82632 D45 -0.81731 -0.00097 0.00000 0.00215 0.00203 -0.81528 D46 1.39014 -0.00081 0.00000 -0.00089 -0.00088 1.38926 D47 1.31989 -0.00052 0.00000 0.00251 0.00247 1.32237 D48 -2.95309 -0.00023 0.00000 0.00345 0.00332 -2.94978 D49 -0.74564 -0.00007 0.00000 0.00041 0.00040 -0.74523 D50 -0.76362 -0.00075 0.00000 -0.00477 -0.00487 -0.76849 D51 1.24658 -0.00046 0.00000 -0.00382 -0.00403 1.24255 D52 -2.82915 -0.00030 0.00000 -0.00686 -0.00695 -2.83609 D53 -1.53229 0.00091 0.00000 0.02520 0.02458 -1.50771 D54 2.72057 0.00074 0.00000 0.02934 0.02854 2.74910 D55 0.63677 0.00007 0.00000 0.03067 0.02989 0.66667 D56 -0.32348 0.00053 0.00000 -0.04249 -0.04244 -0.36591 D57 -2.45532 0.00002 0.00000 -0.04473 -0.04469 -2.50000 D58 1.78950 -0.00018 0.00000 -0.04640 -0.04675 1.74275 D59 -2.49407 0.00097 0.00000 -0.05565 -0.05599 -2.55006 D60 1.65728 0.00046 0.00000 -0.05789 -0.05824 1.59903 D61 -0.38109 0.00026 0.00000 -0.05956 -0.06031 -0.44140 D62 1.73235 0.00082 0.00000 -0.05424 -0.05430 1.67805 D63 -0.39949 0.00031 0.00000 -0.05648 -0.05655 -0.45604 D64 -2.43786 0.00011 0.00000 -0.05815 -0.05861 -2.49647 D65 -0.61770 -0.00018 0.00000 -0.01749 -0.01703 -0.63473 D66 0.96154 -0.00135 0.00000 -0.04672 -0.04607 0.91547 D67 1.38986 -0.00037 0.00000 -0.03266 -0.03304 1.35682 D68 -0.75544 0.00006 0.00000 -0.02959 -0.02973 -0.78517 D69 -2.83840 -0.00046 0.00000 -0.03096 -0.03132 -2.86973 D70 0.83487 -0.00050 0.00000 0.04399 0.04441 0.87928 D71 -0.66536 0.00075 0.00000 0.03976 0.03948 -0.62589 D72 2.61102 -0.00012 0.00000 0.01174 0.01136 2.62239 D73 -2.95070 0.00045 0.00000 -0.01523 -0.01476 -2.96546 D74 -1.56892 0.00015 0.00000 0.00986 0.00980 -1.55911 D75 -0.84746 0.00072 0.00000 -0.01712 -0.01632 -0.86378 D76 0.47840 -0.00046 0.00000 0.01016 0.00984 0.48824 D77 1.19986 0.00011 0.00000 -0.01682 -0.01628 1.18357 D78 -1.81307 0.00057 0.00000 0.04874 0.04883 -1.76425 D79 2.35728 0.00078 0.00000 0.05061 0.05043 2.40771 D80 0.28570 -0.00011 0.00000 0.04675 0.04679 0.33249 D81 1.71918 -0.00048 0.00000 -0.05118 -0.05118 1.66800 D82 -2.43410 -0.00047 0.00000 -0.04967 -0.04976 -2.48387 D83 -0.36667 0.00009 0.00000 -0.04905 -0.04904 -0.41571 D84 -2.05769 -0.00160 0.00000 -0.02439 -0.02414 -2.08183 D85 2.33959 -0.00103 0.00000 -0.02700 -0.02690 2.31268 D86 -0.09696 -0.00017 0.00000 -0.02507 -0.02492 -0.12188 D87 2.32631 0.00171 0.00000 0.03141 0.03137 2.35768 D88 0.30234 -0.00009 0.00000 0.03300 0.03299 0.33533 D89 -2.08158 0.00080 0.00000 0.02250 0.02244 -2.05915 D90 -0.19475 -0.00018 0.00000 -0.00619 -0.00610 -0.20085 D91 1.84169 0.00211 0.00000 -0.00606 -0.00605 1.83564 D92 -2.12862 0.00066 0.00000 0.00723 0.00723 -2.12139 D93 -2.16375 -0.00209 0.00000 -0.00495 -0.00489 -2.16864 D94 -0.12730 0.00020 0.00000 -0.00482 -0.00485 -0.13215 D95 2.18557 -0.00125 0.00000 0.00847 0.00844 2.19401 D96 1.74892 -0.00079 0.00000 -0.00491 -0.00482 1.74410 D97 -2.49782 0.00150 0.00000 -0.00478 -0.00477 -2.50259 D98 -0.18495 0.00005 0.00000 0.00851 0.00852 -0.17643 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.125029 0.001800 NO RMS Displacement 0.022842 0.001200 NO Predicted change in Energy= 5.133359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395268 0.101837 -0.049985 2 6 0 0.398370 1.473201 0.035681 3 6 0 -0.601907 2.091939 0.850352 4 6 0 -0.549733 -0.598664 0.767445 5 1 0 0.983812 -0.419897 -0.801433 6 1 0 0.996786 2.076055 -0.644576 7 1 0 -0.678689 3.178168 0.825574 8 1 0 -0.611131 -1.680580 0.661010 9 6 0 -0.664790 -0.062408 2.189776 10 1 0 -1.397405 -0.631276 2.779364 11 1 0 0.312684 -0.221202 2.666442 12 6 0 -0.985870 1.452303 2.177438 13 1 0 -0.461914 1.953741 3.001406 14 1 0 -2.052241 1.633666 2.347922 15 6 0 -4.245456 0.946318 0.897368 16 1 0 -5.112842 0.839140 0.222136 17 1 0 -4.580659 1.134068 1.921852 18 8 0 -3.435303 2.036768 0.462431 19 8 0 -3.441199 -0.212256 0.862611 20 6 0 -2.355402 1.482350 -0.223167 21 1 0 -2.142800 1.946451 -1.179311 22 6 0 -2.418204 0.045758 -0.064668 23 1 0 -2.415733 -0.622531 -0.921664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374040 0.000000 3 C 2.401139 1.430762 0.000000 4 C 1.432452 2.393116 2.692386 0.000000 5 H 1.087780 2.151121 3.398856 2.201157 0.000000 6 H 2.147766 1.088248 2.188808 3.397005 2.500910 7 H 3.373989 2.165849 1.089221 3.779481 4.284523 8 H 2.166879 3.369935 3.777279 1.088871 2.504377 9 C 2.483390 2.851058 2.537562 1.524414 3.434097 10 H 3.428753 3.896335 3.430715 2.183445 4.305460 11 H 2.736813 3.130375 3.079818 2.119536 3.537803 12 C 2.948341 2.550231 1.522406 2.526809 4.032177 13 H 3.670871 3.125145 2.160030 3.393091 4.710188 14 H 3.753233 3.373086 2.134526 3.120696 4.832513 15 C 4.811128 4.752393 3.819700 4.007770 5.665485 16 H 5.563897 5.550699 4.723632 4.815248 6.308888 17 H 5.451008 5.335108 4.230378 4.536891 6.387051 18 O 4.322013 3.898304 2.860360 3.919828 5.211634 19 O 3.956004 4.273976 3.656644 2.918723 4.732112 20 C 3.082531 2.765927 2.144478 2.927862 3.886296 21 H 3.334632 2.856172 2.552460 3.578454 3.939302 22 C 2.814070 3.159233 2.884971 2.144500 3.511890 23 H 3.030885 3.637002 3.714614 2.517065 3.407701 6 7 8 9 10 6 H 0.000000 7 H 2.486607 0.000000 8 H 4.289785 4.862004 0.000000 9 C 3.920129 3.516045 2.226767 0.000000 10 H 4.978470 4.341165 2.491323 1.099068 0.000000 11 H 4.087570 3.990906 2.646692 1.099036 1.762191 12 C 3.504819 2.213709 3.500706 1.548417 2.207483 13 H 3.928862 2.506084 4.325276 2.182832 2.758036 14 H 4.295035 2.567037 3.988320 2.196975 2.396855 15 C 5.579875 4.208104 4.490521 3.938149 3.760599 16 H 6.293545 5.049446 5.177548 4.946673 4.744050 17 H 6.211424 4.539332 5.026840 4.103336 3.739635 18 O 4.568415 3.005592 4.672692 3.881495 4.079174 19 O 5.215716 4.373535 3.194668 3.080953 2.833128 20 C 3.430341 2.605192 3.718653 3.326672 3.794782 21 H 3.187435 2.771338 4.346049 4.191751 4.782405 22 C 4.015041 3.691942 2.602377 2.858091 3.096599 23 H 4.359407 4.529402 2.623149 3.613945 3.838577 11 12 13 14 15 11 H 0.000000 12 C 2.173933 0.000000 13 H 2.332933 1.097676 0.000000 14 H 3.022393 1.095037 1.748894 0.000000 15 C 5.026865 3.538291 4.444893 2.717857 0.000000 16 H 6.044443 4.607720 5.531529 3.810186 1.104439 17 H 5.131859 3.617887 4.336053 2.612284 1.094156 18 O 4.899336 3.046731 3.910796 2.372852 1.426394 19 O 4.164796 3.244714 4.259358 2.746412 1.410791 20 C 4.286096 2.763951 3.769003 2.593319 2.261689 21 H 5.051528 3.584750 4.505977 3.542232 3.119940 22 C 3.871432 3.009484 4.107102 2.911353 2.252859 23 H 4.525465 3.994231 5.083804 3.989079 3.019611 16 17 18 19 20 16 H 0.000000 17 H 1.805336 0.000000 18 O 2.075137 2.063157 0.000000 19 O 2.076062 2.057413 2.284357 0.000000 20 C 2.866268 3.110333 1.394134 2.286823 0.000000 21 H 3.465738 4.027447 2.091420 3.242730 1.083882 22 C 2.823612 3.131596 2.297051 1.404613 1.446673 23 H 3.274013 3.982227 3.166562 2.098462 2.218573 21 22 23 21 H 0.000000 22 C 2.220564 0.000000 23 H 2.596255 1.086765 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110999 -0.265744 -0.960353 2 6 0 2.001617 1.024498 -0.500683 3 6 0 0.975466 1.306077 0.455773 4 6 0 1.250410 -1.243567 -0.364391 5 1 0 2.720604 -0.507928 -1.828105 6 1 0 2.528848 1.840766 -0.990599 7 1 0 0.807389 2.346450 0.731050 8 1 0 1.276932 -2.256028 -0.764215 9 6 0 1.129391 -1.129552 1.150929 10 1 0 0.463182 -1.900241 1.563427 11 1 0 2.129262 -1.326225 1.562581 12 6 0 0.682434 0.296316 1.556789 13 1 0 1.184677 0.597010 2.485351 14 1 0 -0.390373 0.329581 1.773781 15 6 0 -2.556793 -0.124349 0.196658 16 1 0 -3.430113 -0.118360 -0.479406 17 1 0 -2.878696 -0.254531 1.234256 18 8 0 -1.852822 1.110356 0.076118 19 8 0 -1.659616 -1.153751 -0.157936 20 6 0 -0.749249 0.862037 -0.738788 21 1 0 -0.602185 1.587039 -1.530966 22 6 0 -0.687270 -0.562785 -0.981488 23 1 0 -0.652054 -0.967956 -1.989285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9691754 1.0188851 0.9490156 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.8546597676 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003529 -0.002325 -0.001979 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493414965 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 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 -0.000480900 0.000750026 -0.000229700 2 6 0.000372190 -0.000751024 0.000183222 3 6 -0.021734042 -0.007944590 -0.013740767 4 6 -0.023911105 0.008203328 -0.010370098 5 1 -0.000014557 0.000017100 -0.000034505 6 1 0.000084783 -0.000019962 0.000099149 7 1 -0.000378381 -0.000034276 -0.000378328 8 1 0.000350914 -0.000104167 0.000238109 9 6 -0.001817475 -0.000884090 0.000111312 10 1 0.000007588 0.002871116 -0.002983847 11 1 -0.000542945 -0.000419811 0.000783372 12 6 0.000574640 -0.000170069 0.000541157 13 1 0.001120016 -0.000208443 -0.000398531 14 1 0.000112323 0.000816810 0.001582244 15 6 -0.001386687 0.002667294 0.001178640 16 1 0.000276790 0.000270833 -0.000085777 17 1 0.000076370 -0.000769105 -0.000198776 18 8 -0.001002065 -0.001390211 0.000411696 19 8 -0.000305038 -0.001045536 -0.001175098 20 6 0.021082082 0.007293611 0.013403075 21 1 -0.000725600 0.000411691 -0.000050018 22 6 0.028653276 -0.009946443 0.011159173 23 1 -0.000412175 0.000385918 -0.000045704 ------------------------------------------------------------------- Cartesian Forces: Max 0.028653276 RMS 0.006852742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026033163 RMS 0.002794460 Search for a saddle point. Step number 26 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 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00136 0.00254 0.00729 0.01326 Eigenvalues --- 0.01366 0.01451 0.01598 0.01641 0.01838 Eigenvalues --- 0.02201 0.02258 0.02409 0.02507 0.02605 Eigenvalues --- 0.03255 0.03342 0.03581 0.03820 0.04271 Eigenvalues --- 0.04570 0.05022 0.05165 0.05230 0.05284 Eigenvalues --- 0.05755 0.06108 0.06644 0.07903 0.08399 Eigenvalues --- 0.08782 0.09389 0.10864 0.11747 0.11987 Eigenvalues --- 0.12411 0.15696 0.15926 0.16537 0.19193 Eigenvalues --- 0.22450 0.23689 0.25164 0.26082 0.27118 Eigenvalues --- 0.28065 0.29364 0.30373 0.30921 0.31493 Eigenvalues --- 0.32830 0.33765 0.35161 0.35172 0.36030 Eigenvalues --- 0.36122 0.38807 0.38921 0.40427 0.40565 Eigenvalues --- 0.427271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D71 D69 D67 1 0.62622 0.38803 0.20722 -0.17153 -0.17136 D68 D70 D81 D83 D78 1 -0.16979 0.16031 -0.14999 -0.14582 0.14502 RFO step: Lambda0=1.191603726D-03 Lambda=-1.97096982D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.02124801 RMS(Int)= 0.00199328 Iteration 2 RMS(Cart)= 0.00163468 RMS(Int)= 0.00024947 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00024945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024945 Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00001548 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00001836 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001884 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59656 -0.00218 0.00000 -0.00058 -0.00040 2.59616 R2 2.70694 -0.00060 0.00000 0.00171 0.00180 2.70874 R3 2.05561 0.00001 0.00000 -0.00002 -0.00002 2.05558 R4 2.70375 -0.00071 0.00000 0.00188 0.00194 2.70568 R5 2.05649 -0.00003 0.00000 -0.00001 -0.00001 2.05648 R6 2.05833 0.00000 0.00000 -0.00006 -0.00006 2.05827 R7 2.87693 -0.00014 0.00000 -0.00178 -0.00175 2.87518 R8 4.05248 -0.02357 0.00000 0.00000 0.00000 4.05247 R9 2.05767 0.00006 0.00000 0.00001 0.00001 2.05768 R10 2.88072 -0.00067 0.00000 -0.00307 -0.00311 2.87761 R11 4.05252 -0.02603 0.00000 0.00000 0.00000 4.05252 R12 2.07694 -0.00329 0.00000 -0.00909 -0.00925 2.06769 R13 2.07688 -0.00008 0.00000 0.00009 0.00009 2.07697 R14 2.92608 -0.00098 0.00000 -0.00195 -0.00246 2.92363 R15 7.06689 -0.00278 0.00000 0.17613 0.17634 7.24323 R16 2.07431 0.00014 0.00000 0.00027 0.00027 2.07458 R17 2.06932 -0.00133 0.00000 0.00117 0.00095 2.07027 R18 4.93650 -0.00174 0.00000 0.22816 0.22813 5.16463 R19 2.08709 -0.00019 0.00000 0.00084 0.00084 2.08792 R20 2.06766 -0.00006 0.00000 0.00046 0.00055 2.06820 R21 2.69549 -0.00065 0.00000 -0.00275 -0.00310 2.69240 R22 2.66601 0.00310 0.00000 0.00257 0.00276 2.66877 R23 2.63453 0.00200 0.00000 0.00291 0.00271 2.63724 R24 2.65433 0.00213 0.00000 0.00675 0.00712 2.66145 R25 2.04824 0.00008 0.00000 0.00034 0.00034 2.04858 R26 2.73382 0.00283 0.00000 0.00220 0.00220 2.73601 R27 2.05369 -0.00020 0.00000 0.00062 0.00062 2.05431 A1 2.04203 -0.00003 0.00000 0.00033 0.00031 2.04234 A2 2.11829 -0.00005 0.00000 0.00012 0.00013 2.11842 A3 2.11367 0.00004 0.00000 -0.00018 -0.00017 2.11349 A4 2.05503 -0.00052 0.00000 -0.00001 -0.00007 2.05496 A5 2.11199 0.00016 0.00000 -0.00003 -0.00001 2.11197 A6 2.09532 0.00030 0.00000 0.00008 0.00012 2.09544 A7 2.05737 -0.00014 0.00000 0.00085 0.00092 2.05829 A8 2.08400 0.00041 0.00000 -0.00277 -0.00292 2.08109 A9 1.73523 -0.00145 0.00000 -0.00138 -0.00139 1.73384 A10 2.00539 -0.00045 0.00000 0.00005 0.00015 2.00555 A11 1.78693 0.00068 0.00000 -0.00254 -0.00266 1.78426 A12 1.68174 0.00118 0.00000 0.00734 0.00742 1.68916 A13 2.05705 -0.00040 0.00000 0.00002 0.00011 2.05716 A14 1.99347 0.00050 0.00000 0.00206 0.00187 1.99534 A15 1.77871 -0.00115 0.00000 -0.00269 -0.00266 1.77605 A16 2.02248 -0.00023 0.00000 0.00079 0.00083 2.02331 A17 1.78393 0.00049 0.00000 0.00122 0.00119 1.78512 A18 1.76254 0.00088 0.00000 -0.00293 -0.00283 1.75970 A19 1.94846 -0.00029 0.00000 -0.00006 -0.00003 1.94843 A20 1.86159 0.00037 0.00000 0.00168 0.00168 1.86327 A21 1.93086 -0.00058 0.00000 0.00299 0.00308 1.93394 A22 1.86022 -0.00029 0.00000 -0.00135 -0.00118 1.85904 A23 1.95237 0.00050 0.00000 -0.00244 -0.00273 1.94963 A24 1.90627 0.00031 0.00000 -0.00081 -0.00079 1.90548 A25 1.77222 -0.00017 0.00000 0.01032 0.00959 1.78181 A26 1.94513 -0.00037 0.00000 0.00188 0.00193 1.94705 A27 1.91987 0.00044 0.00000 -0.00339 -0.00356 1.91630 A28 1.88781 -0.00068 0.00000 0.00142 0.00233 1.89015 A29 1.91975 0.00041 0.00000 -0.00269 -0.00251 1.91723 A30 1.94197 0.00040 0.00000 -0.00087 -0.00192 1.94005 A31 1.84659 -0.00019 0.00000 0.00371 0.00382 1.85041 A32 2.65834 -0.00108 0.00000 -0.02582 -0.02648 2.63187 A33 1.92677 -0.00052 0.00000 -0.00040 -0.00046 1.92631 A34 1.91116 0.00009 0.00000 0.00091 0.00090 1.91206 A35 1.93153 0.00013 0.00000 -0.00012 0.00009 1.93162 A36 1.90533 0.00091 0.00000 0.00128 0.00133 1.90666 A37 1.91626 0.00098 0.00000 0.00451 0.00488 1.92114 A38 1.87183 -0.00159 0.00000 -0.00631 -0.00689 1.86494 A39 0.69037 0.00011 0.00000 -0.02403 -0.02382 0.66655 A40 1.44337 -0.00316 0.00000 -0.04909 -0.04923 1.39415 A41 1.45958 -0.00297 0.00000 -0.04193 -0.04201 1.41757 A42 1.86073 0.00175 0.00000 -0.00759 -0.00830 1.85242 A43 1.85522 0.00177 0.00000 -0.00825 -0.00906 1.84616 A44 1.84850 0.00158 0.00000 0.00032 0.00029 1.84879 A45 1.73098 -0.00089 0.00000 -0.00301 -0.00303 1.72795 A46 1.83685 0.00046 0.00000 -0.00388 -0.00383 1.83303 A47 1.99926 -0.00074 0.00000 0.00292 0.00292 2.00218 A48 1.88326 -0.00011 0.00000 0.00108 0.00097 1.88422 A49 2.12983 0.00011 0.00000 0.00112 0.00121 2.13104 A50 1.89991 0.00231 0.00000 0.00803 0.00833 1.90825 A51 1.87873 0.00154 0.00000 0.00342 0.00336 1.88210 A52 1.69030 -0.00150 0.00000 0.00618 0.00623 1.69652 A53 1.86122 -0.00169 0.00000 -0.00667 -0.00698 1.85424 A54 1.99247 -0.00033 0.00000 -0.00212 -0.00213 1.99035 A55 2.12252 0.00039 0.00000 -0.00485 -0.00489 2.11763 D1 -0.08069 0.00005 0.00000 -0.00086 -0.00089 -0.08158 D2 -3.00441 0.00033 0.00000 -0.00109 -0.00106 -3.00547 D3 2.91701 -0.00029 0.00000 0.00125 0.00123 2.91824 D4 -0.00671 -0.00001 0.00000 0.00102 0.00107 -0.00564 D5 3.07052 -0.00045 0.00000 -0.00059 -0.00054 3.06998 D6 -0.74865 -0.00071 0.00000 0.00374 0.00372 -0.74493 D7 1.13571 -0.00013 0.00000 -0.00034 -0.00031 1.13539 D8 0.07241 -0.00011 0.00000 -0.00272 -0.00269 0.06973 D9 2.53643 -0.00036 0.00000 0.00161 0.00158 2.53801 D10 -1.86240 0.00022 0.00000 -0.00247 -0.00246 -1.86486 D11 -3.01496 0.00034 0.00000 0.00092 0.00108 -3.01387 D12 0.69107 0.00083 0.00000 0.00439 0.00447 0.69554 D13 -1.10394 0.00020 0.00000 -0.00264 -0.00260 -1.10654 D14 -0.08907 0.00005 0.00000 0.00114 0.00123 -0.08784 D15 -2.66623 0.00054 0.00000 0.00461 0.00462 -2.66161 D16 1.82195 -0.00009 0.00000 -0.00242 -0.00246 1.81949 D17 -0.41200 -0.00110 0.00000 -0.01174 -0.01179 -0.42378 D18 1.72203 -0.00053 0.00000 -0.01623 -0.01615 1.70588 D19 -2.55207 -0.00090 0.00000 -0.01282 -0.01221 -2.56427 D20 -3.00519 -0.00072 0.00000 -0.00865 -0.00878 -3.01397 D21 -0.87117 -0.00014 0.00000 -0.01314 -0.01314 -0.88431 D22 1.13792 -0.00051 0.00000 -0.00973 -0.00920 1.12872 D23 1.41338 -0.00198 0.00000 -0.00960 -0.00966 1.40372 D24 -2.73578 -0.00141 0.00000 -0.01409 -0.01402 -2.74980 D25 -0.72669 -0.00178 0.00000 -0.01068 -0.01008 -0.73677 D26 -3.13064 0.00065 0.00000 0.00270 0.00270 -3.12794 D27 -1.05498 0.00001 0.00000 0.00475 0.00474 -1.05024 D28 1.16040 -0.00010 0.00000 0.00303 0.00315 1.16355 D29 -1.01099 0.00021 0.00000 0.00229 0.00233 -1.00866 D30 1.06467 -0.00043 0.00000 0.00434 0.00436 1.06903 D31 -3.00314 -0.00054 0.00000 0.00262 0.00278 -3.00036 D32 1.03577 0.00026 0.00000 0.00397 0.00411 1.03988 D33 3.11144 -0.00039 0.00000 0.00602 0.00614 3.11758 D34 -0.95637 -0.00049 0.00000 0.00430 0.00456 -0.95181 D35 -3.13848 0.00018 0.00000 -0.01177 -0.01189 3.13281 D36 -1.11295 -0.00010 0.00000 -0.01243 -0.01234 -1.12529 D37 0.95835 0.00017 0.00000 -0.01078 -0.01061 0.94774 D38 -0.66056 -0.00015 0.00000 -0.00785 -0.00802 -0.66858 D39 1.36497 -0.00043 0.00000 -0.00852 -0.00847 1.35650 D40 -2.84692 -0.00015 0.00000 -0.00686 -0.00673 -2.85365 D41 1.25042 0.00086 0.00000 -0.00782 -0.00796 1.24246 D42 -3.00723 0.00058 0.00000 -0.00849 -0.00841 -3.01565 D43 -0.93593 0.00085 0.00000 -0.00683 -0.00668 -0.94261 D44 -2.82632 -0.00107 0.00000 0.00415 0.00441 -2.82191 D45 -0.81528 -0.00106 0.00000 0.00223 0.00229 -0.81299 D46 1.38926 -0.00076 0.00000 0.00110 0.00115 1.39041 D47 1.32237 -0.00037 0.00000 0.00470 0.00486 1.32723 D48 -2.94978 -0.00035 0.00000 0.00278 0.00274 -2.94703 D49 -0.74523 -0.00006 0.00000 0.00165 0.00161 -0.74363 D50 -0.76849 -0.00061 0.00000 0.00447 0.00458 -0.76391 D51 1.24255 -0.00060 0.00000 0.00256 0.00246 1.24501 D52 -2.83609 -0.00030 0.00000 0.00143 0.00132 -2.83477 D53 -1.50771 0.00068 0.00000 0.02047 0.02087 -1.48684 D54 2.74910 0.00056 0.00000 0.01929 0.01958 2.76868 D55 0.66667 0.00008 0.00000 0.02250 0.02283 0.68949 D56 -0.36591 0.00074 0.00000 0.01370 0.01358 -0.35233 D57 -2.50000 0.00015 0.00000 0.01859 0.01854 -2.48146 D58 1.74275 -0.00011 0.00000 0.01621 0.01656 1.75931 D59 -2.55006 0.00119 0.00000 0.01334 0.01333 -2.53673 D60 1.59903 0.00059 0.00000 0.01823 0.01830 1.61733 D61 -0.44140 0.00034 0.00000 0.01585 0.01631 -0.42509 D62 1.67805 0.00104 0.00000 0.01700 0.01695 1.69500 D63 -0.45604 0.00045 0.00000 0.02189 0.02191 -0.43413 D64 -2.49647 0.00019 0.00000 0.01951 0.01992 -2.47655 D65 -0.63473 -0.00043 0.00000 -0.02909 -0.02976 -0.66449 D66 0.91547 -0.00130 0.00000 -0.03327 -0.03301 0.88246 D67 1.35682 -0.00067 0.00000 -0.06476 -0.06468 1.29214 D68 -0.78517 0.00000 0.00000 -0.06752 -0.06743 -0.85260 D69 -2.86973 -0.00059 0.00000 -0.06606 -0.06567 -2.93540 D70 0.87928 -0.00070 0.00000 0.04999 0.04965 0.92894 D71 -0.62589 0.00068 0.00000 0.07576 0.07543 -0.55046 D72 2.62239 0.00006 0.00000 0.01149 0.01098 2.63337 D73 -2.96546 0.00044 0.00000 -0.00895 -0.00868 -2.97414 D74 -1.55911 0.00042 0.00000 0.01317 0.01265 -1.54647 D75 -0.86378 0.00080 0.00000 -0.00726 -0.00701 -0.87079 D76 0.48824 -0.00041 0.00000 0.00889 0.00790 0.49614 D77 1.18357 -0.00003 0.00000 -0.01155 -0.01176 1.17182 D78 -1.76425 0.00055 0.00000 0.06849 0.06852 -1.69572 D79 2.40771 0.00057 0.00000 0.06762 0.06770 2.47541 D80 0.33249 -0.00019 0.00000 0.06514 0.06509 0.39757 D81 1.66800 -0.00059 0.00000 -0.06467 -0.06481 1.60320 D82 -2.48387 -0.00050 0.00000 -0.06222 -0.06203 -2.54590 D83 -0.41571 0.00020 0.00000 -0.06187 -0.06177 -0.47748 D84 -2.08183 -0.00163 0.00000 -0.03920 -0.03922 -2.12105 D85 2.31268 -0.00114 0.00000 -0.03712 -0.03710 2.27559 D86 -0.12188 -0.00042 0.00000 -0.04299 -0.04302 -0.16490 D87 2.35768 0.00168 0.00000 0.03809 0.03766 2.39534 D88 0.33533 -0.00039 0.00000 0.03359 0.03328 0.36861 D89 -2.05915 0.00103 0.00000 0.04907 0.04890 -2.01025 D90 -0.20085 -0.00015 0.00000 -0.00272 -0.00282 -0.20367 D91 1.83564 0.00244 0.00000 0.00491 0.00496 1.84060 D92 -2.12139 0.00040 0.00000 -0.01067 -0.01075 -2.13214 D93 -2.16864 -0.00211 0.00000 -0.00176 -0.00179 -2.17043 D94 -0.13215 0.00048 0.00000 0.00588 0.00599 -0.12616 D95 2.19401 -0.00155 0.00000 -0.00971 -0.00972 2.18429 D96 1.74410 -0.00089 0.00000 -0.00905 -0.00908 1.73502 D97 -2.50259 0.00170 0.00000 -0.00141 -0.00130 -2.50389 D98 -0.17643 -0.00034 0.00000 -0.01700 -0.01701 -0.19344 Item Value Threshold Converged? Maximum Force 0.002719 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.158395 0.001800 NO RMS Displacement 0.022281 0.001200 NO Predicted change in Energy=-1.418374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391213 0.102746 -0.056595 2 6 0 0.393456 1.473891 0.029157 3 6 0 -0.600318 2.091669 0.854249 4 6 0 -0.544576 -0.599904 0.771189 5 1 0 0.973858 -0.418363 -0.813040 6 1 0 0.984564 2.077523 -0.656770 7 1 0 -0.680182 3.177662 0.830265 8 1 0 -0.605912 -1.681832 0.664792 9 6 0 -0.650865 -0.063576 2.192411 10 1 0 -1.382064 -0.624944 2.781844 11 1 0 0.326416 -0.228821 2.667386 12 6 0 -0.963086 1.451695 2.186064 13 1 0 -0.416487 1.948322 2.998344 14 1 0 -2.025441 1.637318 2.378817 15 6 0 -4.264911 0.946189 0.875102 16 1 0 -5.088634 0.828736 0.148159 17 1 0 -4.664478 1.134990 1.876357 18 8 0 -3.437665 2.038945 0.485898 19 8 0 -3.444781 -0.203435 0.889338 20 6 0 -2.361472 1.483065 -0.207222 21 1 0 -2.151075 1.946118 -1.164563 22 6 0 -2.420044 0.045634 -0.044154 23 1 0 -2.431876 -0.620678 -0.903025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373826 0.000000 3 C 2.401788 1.431787 0.000000 4 C 1.433404 2.393981 2.693431 0.000000 5 H 1.087767 2.150997 3.399727 2.201904 0.000000 6 H 2.147561 1.088244 2.189801 3.397933 2.500796 7 H 3.374836 2.167327 1.089190 3.780461 4.285755 8 H 2.167804 3.370661 3.778257 1.088875 2.505197 9 C 2.484275 2.852031 2.537383 1.522766 3.434871 10 H 3.425023 3.890355 3.421510 2.178244 4.303050 11 H 2.744851 3.140696 3.087227 2.119408 3.545204 12 C 2.946746 2.548126 1.521479 2.527070 4.030322 13 H 3.659397 3.114027 2.156731 3.386751 4.696904 14 H 3.758505 3.376192 2.135818 3.127713 4.838343 15 C 4.822754 4.763872 3.839505 4.030149 5.670672 16 H 5.531520 5.521204 4.715775 4.803919 6.263622 17 H 5.510158 5.395340 4.298527 4.604872 6.437126 18 O 4.324751 3.899408 2.861642 3.926179 5.214128 19 O 3.962751 4.276143 3.655093 2.929563 4.740111 20 C 3.083058 2.765066 2.144477 2.932091 3.886755 21 H 3.329991 2.850018 2.549830 3.579135 3.934405 22 C 2.811865 3.156117 2.881803 2.144501 3.510705 23 H 3.034735 3.638500 3.714760 2.522960 3.412924 6 7 8 9 10 6 H 0.000000 7 H 2.488565 0.000000 8 H 4.290558 4.862877 0.000000 9 C 3.921321 3.515953 2.225847 0.000000 10 H 4.972757 4.331409 2.490248 1.094174 0.000000 11 H 4.099072 3.999047 2.644023 1.099083 1.757531 12 C 3.502385 2.212959 3.501547 1.547116 2.200664 13 H 3.916567 2.506268 4.319649 2.179953 2.756974 14 H 4.297521 2.565228 3.996210 2.194823 2.386250 15 C 5.584221 4.222767 4.509877 3.976966 3.796700 16 H 6.252288 5.041544 5.163782 4.966788 4.773693 17 H 6.262329 4.597981 5.086681 4.200659 3.832951 18 O 4.567634 3.003161 4.679209 3.885748 4.073471 19 O 5.216542 4.367873 3.208622 3.086022 2.830911 20 C 3.428035 2.602840 3.722763 3.328139 3.786483 21 H 3.179206 2.767592 4.346962 4.190319 4.772406 22 C 4.011885 3.687997 2.603424 2.853795 3.084371 23 H 4.360389 4.527705 2.630254 3.614428 3.831499 11 12 13 14 15 11 H 0.000000 12 C 2.172238 0.000000 13 H 2.324089 1.097819 0.000000 14 H 3.016119 1.095540 1.751933 0.000000 15 C 5.066874 3.588343 4.508081 2.784608 0.000000 16 H 6.065285 4.643412 5.586231 3.874634 1.104880 17 H 5.233997 3.727804 4.468309 2.733005 1.094445 18 O 4.906114 3.059243 3.930409 2.395584 1.424757 19 O 4.169415 3.252655 4.271830 2.760697 1.412250 20 C 4.291696 2.772054 3.778238 2.612337 2.254493 21 H 5.054913 3.589216 4.509833 3.559028 3.102965 22 C 3.869214 3.012243 4.109897 2.925740 2.249348 23 H 4.528747 3.999318 5.087459 4.004275 2.996136 16 17 18 19 20 16 H 0.000000 17 H 1.805649 0.000000 18 O 2.074698 2.062906 0.000000 19 O 2.077733 2.062340 2.278394 0.000000 20 C 2.826986 3.125107 1.395567 2.284794 0.000000 21 H 3.406029 4.027694 2.094743 3.242339 1.084060 22 C 2.787760 3.148419 2.299955 1.408378 1.447835 23 H 3.203772 3.973896 3.164540 2.100627 2.216942 21 22 23 21 H 0.000000 22 C 2.222498 0.000000 23 H 2.595322 1.087093 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105490 -0.260235 -0.975266 2 6 0 1.994860 1.029265 -0.514452 3 6 0 0.976737 1.306065 0.453442 4 6 0 1.256258 -1.243307 -0.369443 5 1 0 2.707949 -0.499814 -1.848697 6 1 0 2.513173 1.847993 -1.009742 7 1 0 0.805160 2.345375 0.730448 8 1 0 1.283110 -2.255465 -0.770023 9 6 0 1.146068 -1.129364 1.145051 10 1 0 0.481894 -1.893571 1.559874 11 1 0 2.147011 -1.331225 1.551682 12 6 0 0.707453 0.295503 1.558498 13 1 0 1.233431 0.596547 2.473882 14 1 0 -0.360778 0.326024 1.799654 15 6 0 -2.576413 -0.121704 0.173448 16 1 0 -3.407860 -0.107721 -0.554055 17 1 0 -2.961544 -0.251256 1.189667 18 8 0 -1.855520 1.104855 0.097304 19 8 0 -1.662427 -1.153556 -0.133737 20 6 0 -0.756723 0.858407 -0.727024 21 1 0 -0.613580 1.583249 -1.520309 22 6 0 -0.689484 -0.567864 -0.966729 23 1 0 -0.669875 -0.971122 -1.976070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9725370 1.0141452 0.9447207 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3656656108 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000173 -0.002188 -0.000647 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493486554 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0097 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 -0.000538922 0.000653851 0.000214259 2 6 -0.000045543 -0.000555238 0.000218730 3 6 -0.021754625 -0.008046357 -0.014219283 4 6 -0.024711053 0.008658668 -0.011096460 5 1 -0.000030986 0.000005419 -0.000003274 6 1 0.000074703 -0.000034846 0.000061053 7 1 -0.000179181 -0.000027880 -0.000356563 8 1 0.000327348 -0.000044917 0.000223359 9 6 0.000440742 -0.000086965 -0.000380998 10 1 -0.002023499 0.001096617 -0.001430822 11 1 -0.000361837 -0.000529357 0.000578287 12 6 0.000000028 0.000490406 0.000605985 13 1 0.000642030 -0.000047593 -0.000356953 14 1 0.000285916 0.000878115 0.001262574 15 6 -0.000457471 0.001562349 0.001587452 16 1 0.000389859 0.000121215 -0.000037085 17 1 0.000852469 -0.001119011 -0.000373240 18 8 -0.000562696 -0.000983854 -0.000495733 19 8 -0.000576175 -0.000976294 -0.001181455 20 6 0.022473292 0.007930666 0.014011579 21 1 -0.000879944 0.000346054 -0.000044511 22 6 0.026693722 -0.009460721 0.011188739 23 1 -0.000058179 0.000169673 0.000024359 ------------------------------------------------------------------- Cartesian Forces: Max 0.026693722 RMS 0.006880486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026090248 RMS 0.002809364 Search for a saddle point. Step number 27 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 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00125 0.00268 0.00740 0.01326 Eigenvalues --- 0.01366 0.01450 0.01598 0.01643 0.01839 Eigenvalues --- 0.02201 0.02262 0.02407 0.02508 0.02605 Eigenvalues --- 0.03255 0.03338 0.03573 0.03822 0.04265 Eigenvalues --- 0.04571 0.05016 0.05150 0.05228 0.05283 Eigenvalues --- 0.05752 0.06103 0.06637 0.07886 0.08392 Eigenvalues --- 0.08769 0.09386 0.10859 0.11747 0.11975 Eigenvalues --- 0.12419 0.15602 0.15864 0.16485 0.19166 Eigenvalues --- 0.22351 0.23677 0.25081 0.26075 0.27131 Eigenvalues --- 0.27850 0.29285 0.30370 0.30907 0.31394 Eigenvalues --- 0.32802 0.33743 0.35161 0.35171 0.36029 Eigenvalues --- 0.36121 0.38806 0.38920 0.40405 0.40563 Eigenvalues --- 0.427191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D71 D81 D78 1 0.61717 0.44045 0.16637 -0.15590 0.15153 D67 D82 D68 D69 D79 1 -0.14978 -0.14947 -0.14919 -0.14892 0.14737 RFO step: Lambda0=1.772092787D-03 Lambda=-1.53287120D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.02142732 RMS(Int)= 0.00252859 Iteration 2 RMS(Cart)= 0.00217909 RMS(Int)= 0.00020653 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00020650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020650 Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00001088 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59616 -0.00223 0.00000 -0.00109 -0.00094 2.59522 R2 2.70874 -0.00088 0.00000 0.00067 0.00075 2.70949 R3 2.05558 -0.00002 0.00000 0.00001 0.00001 2.05559 R4 2.70568 -0.00122 0.00000 0.00062 0.00068 2.70636 R5 2.05648 -0.00002 0.00000 -0.00003 -0.00003 2.05645 R6 2.05827 -0.00001 0.00000 -0.00001 -0.00001 2.05826 R7 2.87518 0.00020 0.00000 0.00011 0.00010 2.87528 R8 4.05247 -0.02415 0.00000 0.00000 0.00000 4.05247 R9 2.05768 0.00000 0.00000 -0.00009 -0.00009 2.05758 R10 2.87761 -0.00033 0.00000 0.00019 0.00023 2.87784 R11 4.05252 -0.02609 0.00000 0.00000 0.00000 4.05252 R12 2.06769 -0.00067 0.00000 0.00350 0.00340 2.07109 R13 2.07697 0.00001 0.00000 0.00006 0.00006 2.07702 R14 2.92363 -0.00006 0.00000 0.00122 0.00085 2.92448 R15 7.24323 -0.00337 0.00000 0.16480 0.16510 7.40833 R16 2.07458 0.00003 0.00000 0.00010 0.00010 2.07467 R17 2.07027 -0.00172 0.00000 -0.00133 -0.00152 2.06875 R18 5.16463 -0.00194 0.00000 0.23801 0.23788 5.40251 R19 2.08792 -0.00028 0.00000 0.00039 0.00039 2.08831 R20 2.06820 0.00002 0.00000 -0.00117 -0.00119 2.06701 R21 2.69240 0.00011 0.00000 -0.00052 -0.00070 2.69170 R22 2.66877 0.00218 0.00000 -0.00097 -0.00095 2.66781 R23 2.63724 0.00120 0.00000 0.00230 0.00221 2.63945 R24 2.66145 0.00167 0.00000 0.00203 0.00215 2.66360 R25 2.04858 0.00002 0.00000 0.00067 0.00067 2.04925 R26 2.73601 0.00298 0.00000 0.00299 0.00297 2.73898 R27 2.05431 -0.00012 0.00000 0.00032 0.00032 2.05463 A1 2.04234 0.00020 0.00000 0.00037 0.00035 2.04269 A2 2.11842 -0.00015 0.00000 -0.00003 -0.00002 2.11840 A3 2.11349 -0.00010 0.00000 -0.00037 -0.00037 2.11312 A4 2.05496 -0.00056 0.00000 0.00035 0.00031 2.05527 A5 2.11197 0.00015 0.00000 0.00008 0.00008 2.11205 A6 2.09544 0.00034 0.00000 0.00016 0.00019 2.09563 A7 2.05829 -0.00019 0.00000 -0.00120 -0.00113 2.05715 A8 2.08109 0.00051 0.00000 -0.00116 -0.00124 2.07985 A9 1.73384 -0.00157 0.00000 -0.00106 -0.00110 1.73273 A10 2.00555 -0.00047 0.00000 0.00056 0.00057 2.00611 A11 1.78426 0.00074 0.00000 0.00111 0.00106 1.78532 A12 1.68916 0.00119 0.00000 0.00334 0.00342 1.69259 A13 2.05716 -0.00038 0.00000 -0.00024 -0.00017 2.05699 A14 1.99534 0.00046 0.00000 -0.00168 -0.00184 1.99350 A15 1.77605 -0.00119 0.00000 -0.00225 -0.00224 1.77382 A16 2.02331 -0.00033 0.00000 -0.00041 -0.00035 2.02295 A17 1.78512 0.00043 0.00000 0.00006 0.00000 1.78512 A18 1.75970 0.00118 0.00000 0.00584 0.00592 1.76562 A19 1.94843 -0.00042 0.00000 -0.00048 -0.00039 1.94804 A20 1.86327 0.00055 0.00000 -0.00188 -0.00193 1.86134 A21 1.93394 -0.00096 0.00000 0.00124 0.00137 1.93531 A22 1.85904 -0.00037 0.00000 -0.00051 -0.00031 1.85873 A23 1.94963 0.00080 0.00000 0.00071 0.00035 1.94999 A24 1.90548 0.00043 0.00000 0.00074 0.00075 1.90623 A25 1.78181 -0.00093 0.00000 0.00388 0.00305 1.78485 A26 1.94705 -0.00047 0.00000 -0.00060 -0.00058 1.94648 A27 1.91630 0.00043 0.00000 -0.00260 -0.00276 1.91355 A28 1.89015 -0.00061 0.00000 0.00649 0.00722 1.89737 A29 1.91723 0.00051 0.00000 0.00006 0.00024 1.91747 A30 1.94005 0.00043 0.00000 -0.00141 -0.00221 1.93784 A31 1.85041 -0.00028 0.00000 -0.00197 -0.00195 1.84846 A32 2.63187 -0.00145 0.00000 -0.03509 -0.03538 2.59648 A33 1.92631 -0.00058 0.00000 0.00060 0.00059 1.92690 A34 1.91206 -0.00002 0.00000 -0.00127 -0.00134 1.91071 A35 1.93162 -0.00013 0.00000 -0.00196 -0.00168 1.92994 A36 1.90666 0.00085 0.00000 0.00333 0.00356 1.91021 A37 1.92114 0.00106 0.00000 0.00416 0.00422 1.92536 A38 1.86494 -0.00119 0.00000 -0.00497 -0.00549 1.85945 A39 0.66655 0.00065 0.00000 -0.01778 -0.01781 0.64874 A40 1.39415 -0.00290 0.00000 -0.04135 -0.04165 1.35250 A41 1.41757 -0.00284 0.00000 -0.04278 -0.04285 1.37472 A42 1.85242 0.00152 0.00000 -0.00909 -0.00984 1.84258 A43 1.84616 0.00132 0.00000 -0.01296 -0.01373 1.83243 A44 1.84879 0.00163 0.00000 0.00463 0.00464 1.85343 A45 1.72795 -0.00098 0.00000 0.00301 0.00297 1.73092 A46 1.83303 0.00085 0.00000 0.00269 0.00279 1.83581 A47 2.00218 -0.00069 0.00000 -0.00068 -0.00062 2.00156 A48 1.88422 -0.00036 0.00000 -0.00391 -0.00409 1.88014 A49 2.13104 0.00005 0.00000 -0.00293 -0.00290 2.12814 A50 1.90825 0.00220 0.00000 0.00110 0.00132 1.90957 A51 1.88210 0.00115 0.00000 -0.00186 -0.00196 1.88014 A52 1.69652 -0.00153 0.00000 -0.00013 -0.00005 1.69647 A53 1.85424 -0.00117 0.00000 -0.00115 -0.00134 1.85290 A54 1.99035 -0.00047 0.00000 0.00209 0.00211 1.99246 A55 2.11763 0.00038 0.00000 -0.00004 -0.00002 2.11761 D1 -0.08158 0.00004 0.00000 0.00268 0.00270 -0.07888 D2 -3.00547 0.00038 0.00000 -0.00037 -0.00032 -3.00578 D3 2.91824 -0.00036 0.00000 0.00230 0.00230 2.92055 D4 -0.00564 -0.00002 0.00000 -0.00075 -0.00071 -0.00635 D5 3.06998 -0.00049 0.00000 0.00080 0.00079 3.07077 D6 -0.74493 -0.00097 0.00000 -0.00264 -0.00266 -0.74759 D7 1.13539 -0.00009 0.00000 0.00228 0.00230 1.13769 D8 0.06973 -0.00009 0.00000 0.00114 0.00115 0.07088 D9 2.53801 -0.00057 0.00000 -0.00230 -0.00230 2.53571 D10 -1.86486 0.00031 0.00000 0.00262 0.00266 -1.86219 D11 -3.01387 0.00044 0.00000 -0.00153 -0.00143 -3.01531 D12 0.69554 0.00087 0.00000 0.00166 0.00174 0.69728 D13 -1.10654 0.00027 0.00000 -0.00130 -0.00127 -1.10781 D14 -0.08784 0.00008 0.00000 0.00148 0.00154 -0.08630 D15 -2.66161 0.00051 0.00000 0.00467 0.00471 -2.65690 D16 1.81949 -0.00009 0.00000 0.00171 0.00171 1.82120 D17 -0.42378 -0.00094 0.00000 -0.00504 -0.00513 -0.42891 D18 1.70588 -0.00031 0.00000 -0.00717 -0.00711 1.69877 D19 -2.56427 -0.00076 0.00000 -0.00730 -0.00692 -2.57119 D20 -3.01397 -0.00060 0.00000 -0.00141 -0.00154 -3.01551 D21 -0.88431 0.00003 0.00000 -0.00354 -0.00352 -0.88783 D22 1.12872 -0.00041 0.00000 -0.00367 -0.00333 1.12540 D23 1.40372 -0.00192 0.00000 -0.00456 -0.00468 1.39904 D24 -2.74980 -0.00130 0.00000 -0.00669 -0.00666 -2.75646 D25 -0.73677 -0.00174 0.00000 -0.00682 -0.00647 -0.74324 D26 -3.12794 0.00068 0.00000 -0.00803 -0.00813 -3.13607 D27 -1.05024 0.00007 0.00000 -0.00595 -0.00597 -1.05622 D28 1.16355 0.00003 0.00000 -0.00677 -0.00672 1.15683 D29 -1.00866 0.00016 0.00000 -0.00934 -0.00939 -1.01805 D30 1.06903 -0.00045 0.00000 -0.00726 -0.00724 1.06179 D31 -3.00036 -0.00049 0.00000 -0.00807 -0.00798 -3.00834 D32 1.03988 0.00021 0.00000 -0.00746 -0.00748 1.03240 D33 3.11758 -0.00040 0.00000 -0.00538 -0.00532 3.11225 D34 -0.95181 -0.00044 0.00000 -0.00619 -0.00607 -0.95788 D35 3.13281 0.00037 0.00000 0.00038 0.00016 3.13298 D36 -1.12529 0.00003 0.00000 -0.00159 -0.00155 -1.12684 D37 0.94774 0.00035 0.00000 -0.00114 -0.00104 0.94670 D38 -0.66858 -0.00012 0.00000 -0.00291 -0.00313 -0.67171 D39 1.35650 -0.00046 0.00000 -0.00488 -0.00484 1.35166 D40 -2.85365 -0.00014 0.00000 -0.00443 -0.00434 -2.85799 D41 1.24246 0.00094 0.00000 0.00041 0.00020 1.24266 D42 -3.01565 0.00061 0.00000 -0.00156 -0.00151 -3.01715 D43 -0.94261 0.00093 0.00000 -0.00110 -0.00101 -0.94362 D44 -2.82191 -0.00123 0.00000 -0.00717 -0.00701 -2.82892 D45 -0.81299 -0.00084 0.00000 -0.00896 -0.00896 -0.82196 D46 1.39041 -0.00072 0.00000 -0.00980 -0.00978 1.38064 D47 1.32723 -0.00052 0.00000 -0.00605 -0.00596 1.32127 D48 -2.94703 -0.00013 0.00000 -0.00785 -0.00791 -2.95495 D49 -0.74363 -0.00001 0.00000 -0.00868 -0.00873 -0.75235 D50 -0.76391 -0.00073 0.00000 -0.00774 -0.00772 -0.77164 D51 1.24501 -0.00034 0.00000 -0.00953 -0.00968 1.23533 D52 -2.83477 -0.00022 0.00000 -0.01037 -0.01049 -2.84526 D53 -1.48684 0.00110 0.00000 0.02904 0.02936 -1.45748 D54 2.76868 0.00088 0.00000 0.03184 0.03206 2.80074 D55 0.68949 0.00014 0.00000 0.03086 0.03114 0.72063 D56 -0.35233 0.00049 0.00000 0.00417 0.00413 -0.34820 D57 -2.48146 -0.00009 0.00000 0.00784 0.00785 -2.47361 D58 1.75931 -0.00031 0.00000 0.01107 0.01143 1.77073 D59 -2.53673 0.00116 0.00000 0.00332 0.00334 -2.53339 D60 1.61733 0.00058 0.00000 0.00699 0.00705 1.62439 D61 -0.42509 0.00036 0.00000 0.01023 0.01063 -0.41445 D62 1.69500 0.00086 0.00000 0.00306 0.00303 1.69803 D63 -0.43413 0.00028 0.00000 0.00672 0.00675 -0.42738 D64 -2.47655 0.00006 0.00000 0.00996 0.01033 -2.46622 D65 -0.66449 -0.00023 0.00000 -0.03216 -0.03248 -0.69697 D66 0.88246 -0.00126 0.00000 -0.04660 -0.04637 0.83609 D67 1.29214 -0.00068 0.00000 -0.04709 -0.04689 1.24525 D68 -0.85260 0.00005 0.00000 -0.04981 -0.04963 -0.90223 D69 -2.93540 -0.00063 0.00000 -0.04792 -0.04754 -2.98294 D70 0.92894 -0.00052 0.00000 0.03634 0.03615 0.96509 D71 -0.55046 0.00061 0.00000 0.04855 0.04841 -0.50204 D72 2.63337 -0.00034 0.00000 0.01581 0.01542 2.64878 D73 -2.97414 0.00066 0.00000 0.00271 0.00282 -2.97132 D74 -1.54647 -0.00018 0.00000 0.01673 0.01640 -1.53006 D75 -0.87079 0.00081 0.00000 0.00363 0.00380 -0.86699 D76 0.49614 -0.00051 0.00000 0.01508 0.01429 0.51043 D77 1.17182 0.00049 0.00000 0.00198 0.00169 1.17351 D78 -1.69572 0.00057 0.00000 0.06892 0.06896 -1.62676 D79 2.47541 0.00076 0.00000 0.06689 0.06684 2.54226 D80 0.39757 -0.00028 0.00000 0.06296 0.06303 0.46061 D81 1.60320 -0.00059 0.00000 -0.06561 -0.06569 1.53751 D82 -2.54590 -0.00068 0.00000 -0.06335 -0.06321 -2.60911 D83 -0.47748 0.00022 0.00000 -0.05999 -0.05987 -0.53734 D84 -2.12105 -0.00168 0.00000 -0.04335 -0.04330 -2.16436 D85 2.27559 -0.00115 0.00000 -0.04930 -0.04925 2.22634 D86 -0.16490 -0.00011 0.00000 -0.03984 -0.03978 -0.20468 D87 2.39534 0.00166 0.00000 0.03151 0.03108 2.42642 D88 0.36861 -0.00015 0.00000 0.03376 0.03344 0.40205 D89 -2.01025 0.00085 0.00000 0.03305 0.03286 -1.97738 D90 -0.20367 -0.00028 0.00000 0.00871 0.00869 -0.19499 D91 1.84060 0.00224 0.00000 0.00848 0.00857 1.84916 D92 -2.13214 0.00061 0.00000 0.01034 0.01028 -2.12186 D93 -2.17043 -0.00238 0.00000 0.00387 0.00389 -2.16654 D94 -0.12616 0.00015 0.00000 0.00364 0.00377 -0.12239 D95 2.18429 -0.00148 0.00000 0.00550 0.00547 2.18977 D96 1.73502 -0.00086 0.00000 0.01314 0.01315 1.74818 D97 -2.50389 0.00166 0.00000 0.01291 0.01303 -2.49086 D98 -0.19344 0.00004 0.00000 0.01477 0.01474 -0.17870 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.151332 0.001800 NO RMS Displacement 0.022942 0.001200 NO Predicted change in Energy= 1.313576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382418 0.100190 -0.061210 2 6 0 0.389336 1.470975 0.022096 3 6 0 -0.593546 2.093423 0.857287 4 6 0 -0.548414 -0.598953 0.775768 5 1 0 0.956832 -0.423869 -0.821909 6 1 0 0.976521 2.071762 -0.669647 7 1 0 -0.668635 3.179730 0.832294 8 1 0 -0.612824 -1.680902 0.671928 9 6 0 -0.636635 -0.060567 2.197580 10 1 0 -1.365135 -0.619122 2.796295 11 1 0 0.345219 -0.232254 2.660759 12 6 0 -0.940361 1.456900 2.195054 13 1 0 -0.376057 1.951609 2.996392 14 1 0 -1.996746 1.646469 2.410818 15 6 0 -4.281383 0.937773 0.852179 16 1 0 -5.056349 0.817691 0.073578 17 1 0 -4.744559 1.115499 1.827020 18 8 0 -3.440115 2.037901 0.519209 19 8 0 -3.450231 -0.202150 0.904961 20 6 0 -2.366824 1.489101 -0.186293 21 1 0 -2.170041 1.954800 -1.145644 22 6 0 -2.426689 0.049292 -0.030923 23 1 0 -2.440138 -0.612348 -0.893588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373332 0.000000 3 C 2.401900 1.432146 0.000000 4 C 1.433800 2.394159 2.693988 0.000000 5 H 1.087773 2.150542 3.400019 2.202043 0.000000 6 H 2.147150 1.088229 2.190230 3.398143 2.500349 7 H 3.374408 2.166925 1.089186 3.781017 4.285376 8 H 2.168014 3.370598 3.778923 1.088827 2.505095 9 C 2.483233 2.851485 2.537305 1.522890 3.433430 10 H 3.425885 3.891381 3.422427 2.179442 4.303609 11 H 2.742448 3.140935 3.089104 2.118075 3.541153 12 C 2.946377 2.547555 1.521533 2.528740 4.029727 13 H 3.654035 3.108580 2.154805 3.386185 4.690300 14 H 3.763287 3.380854 2.140607 3.132567 4.843599 15 C 4.825647 4.773778 3.864672 4.037625 5.665292 16 H 5.487546 5.484972 4.707261 4.777178 6.204975 17 H 5.557172 5.453530 4.373514 4.653182 6.472429 18 O 4.324740 3.902976 2.867113 3.921831 5.214600 19 O 3.964101 4.280312 3.665048 2.931669 4.738506 20 C 3.082702 2.764086 2.144476 2.931236 3.887178 21 H 3.336260 2.854491 2.552702 3.583735 3.942107 22 C 2.809731 3.154994 2.885793 2.144502 3.506816 23 H 3.027769 3.631065 3.714386 2.523003 3.402950 6 7 8 9 10 6 H 0.000000 7 H 2.487962 0.000000 8 H 4.290493 4.863597 0.000000 9 C 3.920471 3.516327 2.225683 0.000000 10 H 4.973627 4.332862 2.491241 1.095972 0.000000 11 H 4.098614 4.001602 2.640431 1.099113 1.758792 12 C 3.501286 2.213389 3.503283 1.547567 2.202678 13 H 3.909444 2.505435 4.319065 2.180563 2.761698 14 H 4.302379 2.570313 4.001297 2.193022 2.383365 15 C 5.589941 4.251907 4.510906 4.011356 3.835103 16 H 6.206497 5.040527 5.132826 4.981626 4.806525 17 H 6.314946 4.675862 5.121067 4.288996 3.920320 18 O 4.573970 3.013784 4.674013 3.883297 4.068223 19 O 5.219790 4.379460 3.208097 3.099553 2.845810 20 C 3.427985 2.603764 3.723168 3.328345 3.787324 21 H 3.184511 2.768919 4.352795 4.194066 4.776174 22 C 4.010012 3.692633 2.603397 2.860523 3.093030 23 H 4.350650 4.527333 2.632817 3.621106 3.843294 11 12 13 14 15 11 H 0.000000 12 C 2.173210 0.000000 13 H 2.324252 1.097870 0.000000 14 H 3.012785 1.094733 1.750041 0.000000 15 C 5.103467 3.638026 4.569145 2.855026 0.000000 16 H 6.080529 4.674463 5.633272 3.938367 1.105084 17 H 5.330797 3.837176 4.598948 2.858885 1.093817 18 O 4.905976 3.065092 3.941109 2.411373 1.424388 19 O 4.182006 3.273566 4.296896 2.792422 1.411745 20 C 4.292313 2.776085 3.782401 2.628062 2.246758 21 H 5.059491 3.594480 4.513852 3.574007 3.079514 22 C 3.874003 3.024153 4.121716 2.949225 2.238114 23 H 4.531674 4.008844 5.095709 4.027152 2.973342 16 17 18 19 20 16 H 0.000000 17 H 1.805675 0.000000 18 O 2.073575 2.064647 0.000000 19 O 2.076268 2.064383 2.273046 0.000000 20 C 2.784218 3.137934 1.396735 2.285812 0.000000 21 H 3.333211 4.021107 2.095646 3.239800 1.084414 22 C 2.741618 3.156148 2.298748 1.409518 1.449405 23 H 3.134483 3.962010 3.165402 2.103171 2.218498 21 22 23 21 H 0.000000 22 C 2.222484 0.000000 23 H 2.593595 1.087263 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.093609 -0.280743 -0.988509 2 6 0 1.992062 1.016486 -0.549277 3 6 0 0.988540 1.312996 0.428510 4 6 0 1.249051 -1.251194 -0.355478 5 1 0 2.684560 -0.537276 -1.864990 6 1 0 2.506772 1.824899 -1.064821 7 1 0 0.824960 2.357727 0.689476 8 1 0 1.269285 -2.270269 -0.738388 9 6 0 1.161934 -1.110859 1.158427 10 1 0 0.500118 -1.866661 1.596513 11 1 0 2.168447 -1.311667 1.551691 12 6 0 0.736354 0.322938 1.556008 13 1 0 1.283469 0.639000 2.453833 14 1 0 -0.324664 0.357911 1.823324 15 6 0 -2.591921 -0.115515 0.154018 16 1 0 -3.378539 -0.095398 -0.621894 17 1 0 -3.037315 -0.238148 1.145491 18 8 0 -1.853338 1.101740 0.113181 19 8 0 -1.669921 -1.153753 -0.100935 20 6 0 -0.761666 0.850134 -0.720975 21 1 0 -0.633296 1.564525 -1.526654 22 6 0 -0.699825 -0.580130 -0.947463 23 1 0 -0.686555 -0.993216 -1.953109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9735284 1.0097719 0.9412951 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 651.8848225973 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= 1.02D-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= 0.999968 0.007295 -0.003023 0.000880 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493300354 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0098 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 -0.000547826 0.000494326 0.000008491 2 6 0.000091595 -0.000550771 0.000250979 3 6 -0.022943692 -0.007958578 -0.014082774 4 6 -0.025021338 0.008863704 -0.011038598 5 1 -0.000014029 0.000021024 -0.000019810 6 1 0.000046831 -0.000022050 0.000060753 7 1 -0.000231711 -0.000043091 -0.000307302 8 1 0.000308712 -0.000055677 0.000205316 9 6 -0.000341771 -0.000772345 0.000195044 10 1 -0.001298815 0.001741836 -0.002019769 11 1 -0.000423942 -0.000495487 0.000652599 12 6 0.000585429 0.000113815 0.000864186 13 1 0.000761266 -0.000188549 -0.000318581 14 1 -0.000436467 0.001075746 0.000422099 15 6 -0.000459153 0.001658598 0.001731802 16 1 0.000229017 0.000104140 0.000123470 17 1 0.001375881 -0.001022932 0.000051291 18 8 -0.000974132 -0.000630092 -0.000569976 19 8 -0.000832729 -0.001013843 -0.001675849 20 6 0.022769858 0.007807273 0.013702306 21 1 -0.000498503 0.000370943 0.000027455 22 6 0.028025622 -0.009699324 0.011686662 23 1 -0.000170101 0.000201335 0.000050206 ------------------------------------------------------------------- Cartesian Forces: Max 0.028025622 RMS 0.007048928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026530689 RMS 0.002869626 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00202 0.00266 0.00754 0.01327 Eigenvalues --- 0.01367 0.01448 0.01598 0.01648 0.01841 Eigenvalues --- 0.02201 0.02267 0.02406 0.02508 0.02604 Eigenvalues --- 0.03254 0.03335 0.03565 0.03822 0.04259 Eigenvalues --- 0.04571 0.05011 0.05135 0.05224 0.05281 Eigenvalues --- 0.05748 0.06097 0.06630 0.07863 0.08384 Eigenvalues --- 0.08754 0.09381 0.10851 0.11749 0.11961 Eigenvalues --- 0.12423 0.15498 0.15796 0.16428 0.19105 Eigenvalues --- 0.22242 0.23655 0.24997 0.26035 0.27121 Eigenvalues --- 0.27620 0.29199 0.30366 0.30886 0.31291 Eigenvalues --- 0.32772 0.33724 0.35160 0.35170 0.36029 Eigenvalues --- 0.36121 0.38806 0.38920 0.40382 0.40562 Eigenvalues --- 0.427151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D71 D67 D68 D69 1 0.64842 0.24971 -0.21537 -0.21478 -0.21095 D70 R18 A25 D59 D61 1 0.21043 0.18732 -0.10954 -0.10190 -0.09875 RFO step: Lambda0=2.392459082D-03 Lambda=-6.45393605D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.02158233 RMS(Int)= 0.00353487 Iteration 2 RMS(Cart)= 0.00311109 RMS(Int)= 0.00031534 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00031530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031530 Iteration 1 RMS(Cart)= 0.00003996 RMS(Int)= 0.00002287 Iteration 2 RMS(Cart)= 0.00001339 RMS(Int)= 0.00002531 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00002713 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00002785 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59522 -0.00214 0.00000 -0.00153 -0.00135 2.59387 R2 2.70949 -0.00084 0.00000 0.00305 0.00319 2.71268 R3 2.05559 0.00000 0.00000 -0.00007 -0.00007 2.05553 R4 2.70636 -0.00107 0.00000 0.00253 0.00254 2.70890 R5 2.05645 -0.00003 0.00000 0.00003 0.00003 2.05649 R6 2.05826 -0.00002 0.00000 -0.00019 -0.00019 2.05807 R7 2.87528 0.00001 0.00000 0.00006 0.00010 2.87539 R8 4.05247 -0.02474 0.00000 0.00000 0.00000 4.05247 R9 2.05758 0.00002 0.00000 -0.00019 -0.00019 2.05740 R10 2.87784 -0.00027 0.00000 -0.00060 -0.00056 2.87728 R11 4.05252 -0.02653 0.00000 0.00000 0.00000 4.05252 R12 2.07109 -0.00175 0.00000 -0.00775 -0.00783 2.06326 R13 2.07702 -0.00003 0.00000 0.00029 0.00029 2.07731 R14 2.92448 -0.00016 0.00000 -0.00210 -0.00237 2.92210 R15 7.40833 -0.00335 0.00000 0.25404 0.25357 7.66190 R16 2.07467 0.00007 0.00000 0.00031 0.00031 2.07499 R17 2.06875 -0.00156 0.00000 0.00199 0.00231 2.07105 R18 5.40251 -0.00251 0.00000 0.13868 0.13939 5.54190 R19 2.08831 -0.00026 0.00000 -0.00019 -0.00019 2.08812 R20 2.06701 0.00035 0.00000 -0.00093 -0.00087 2.06615 R21 2.69170 0.00018 0.00000 -0.00142 -0.00187 2.68983 R22 2.66781 0.00232 0.00000 0.00068 0.00101 2.66882 R23 2.63945 0.00168 0.00000 -0.00024 -0.00047 2.63898 R24 2.66360 0.00177 0.00000 0.00550 0.00577 2.66937 R25 2.04925 0.00004 0.00000 -0.00009 -0.00009 2.04916 R26 2.73898 0.00308 0.00000 0.00353 0.00341 2.74239 R27 2.05463 -0.00016 0.00000 0.00085 0.00085 2.05548 A1 2.04269 0.00009 0.00000 -0.00012 -0.00013 2.04255 A2 2.11840 -0.00012 0.00000 0.00044 0.00042 2.11882 A3 2.11312 -0.00001 0.00000 0.00039 0.00040 2.11352 A4 2.05527 -0.00051 0.00000 -0.00041 -0.00059 2.05468 A5 2.11205 0.00015 0.00000 -0.00023 -0.00017 2.11189 A6 2.09563 0.00028 0.00000 -0.00003 0.00004 2.09567 A7 2.05715 -0.00015 0.00000 0.00155 0.00160 2.05876 A8 2.07985 0.00039 0.00000 -0.00532 -0.00546 2.07439 A9 1.73273 -0.00161 0.00000 -0.00850 -0.00843 1.72430 A10 2.00611 -0.00042 0.00000 0.00022 0.00034 2.00646 A11 1.78532 0.00069 0.00000 -0.00165 -0.00184 1.78348 A12 1.69259 0.00133 0.00000 0.01685 0.01683 1.70942 A13 2.05699 -0.00040 0.00000 0.00041 0.00050 2.05750 A14 1.99350 0.00053 0.00000 -0.00520 -0.00527 1.98823 A15 1.77382 -0.00131 0.00000 -0.00377 -0.00378 1.77003 A16 2.02295 -0.00036 0.00000 0.00281 0.00270 2.02566 A17 1.78512 0.00048 0.00000 -0.00010 -0.00008 1.78504 A18 1.76562 0.00119 0.00000 0.00694 0.00705 1.77267 A19 1.94804 -0.00031 0.00000 0.01214 0.01266 1.96070 A20 1.86134 0.00059 0.00000 -0.00098 -0.00099 1.86035 A21 1.93531 -0.00106 0.00000 -0.00177 -0.00205 1.93326 A22 1.85873 -0.00042 0.00000 -0.00484 -0.00505 1.85368 A23 1.94999 0.00078 0.00000 -0.00487 -0.00526 1.94473 A24 1.90623 0.00045 0.00000 0.00015 0.00053 1.90676 A25 1.78485 -0.00082 0.00000 -0.02961 -0.02999 1.75486 A26 1.94648 -0.00028 0.00000 0.00121 0.00145 1.94793 A27 1.91355 0.00045 0.00000 -0.00446 -0.00476 1.90879 A28 1.89737 -0.00078 0.00000 0.00880 0.00929 1.90666 A29 1.91747 0.00041 0.00000 -0.00301 -0.00292 1.91455 A30 1.93784 0.00038 0.00000 -0.00587 -0.00697 1.93087 A31 1.84846 -0.00017 0.00000 0.00349 0.00406 1.85251 A32 2.59648 -0.00130 0.00000 -0.00418 -0.00669 2.58980 A33 1.92690 -0.00065 0.00000 -0.00310 -0.00298 1.92393 A34 1.91071 0.00001 0.00000 -0.00167 -0.00163 1.90909 A35 1.92994 -0.00013 0.00000 -0.00218 -0.00213 1.92780 A36 1.91021 0.00086 0.00000 0.00339 0.00303 1.91324 A37 1.92536 0.00117 0.00000 0.00596 0.00617 1.93153 A38 1.85945 -0.00126 0.00000 -0.00232 -0.00242 1.85703 A39 0.64874 0.00049 0.00000 -0.03356 -0.03330 0.61544 A40 1.35250 -0.00287 0.00000 -0.03152 -0.03160 1.32090 A41 1.37472 -0.00281 0.00000 -0.01548 -0.01611 1.35860 A42 1.84258 0.00151 0.00000 -0.00244 -0.00241 1.84017 A43 1.83243 0.00163 0.00000 -0.00207 -0.00215 1.83028 A44 1.85343 0.00160 0.00000 0.00927 0.00907 1.86250 A45 1.73092 -0.00106 0.00000 -0.00657 -0.00640 1.72451 A46 1.83581 0.00074 0.00000 -0.00759 -0.00782 1.82800 A47 2.00156 -0.00068 0.00000 0.00050 0.00037 2.00193 A48 1.88014 -0.00029 0.00000 0.00255 0.00280 1.88293 A49 2.12814 0.00013 0.00000 0.00145 0.00147 2.12961 A50 1.90957 0.00231 0.00000 0.02315 0.02325 1.93282 A51 1.88014 0.00131 0.00000 0.00299 0.00294 1.88308 A52 1.69647 -0.00158 0.00000 0.00373 0.00385 1.70032 A53 1.85290 -0.00131 0.00000 -0.00685 -0.00716 1.84574 A54 1.99246 -0.00048 0.00000 -0.00863 -0.00869 1.98377 A55 2.11761 0.00036 0.00000 -0.00756 -0.00770 2.10991 D1 -0.07888 -0.00001 0.00000 -0.00810 -0.00824 -0.08712 D2 -3.00578 0.00036 0.00000 -0.00457 -0.00454 -3.01032 D3 2.92055 -0.00040 0.00000 -0.00254 -0.00270 2.91785 D4 -0.00635 -0.00003 0.00000 0.00099 0.00100 -0.00535 D5 3.07077 -0.00053 0.00000 0.00011 0.00010 3.07087 D6 -0.74759 -0.00097 0.00000 -0.00161 -0.00177 -0.74937 D7 1.13769 -0.00010 0.00000 0.00248 0.00242 1.14011 D8 0.07088 -0.00013 0.00000 -0.00544 -0.00542 0.06546 D9 2.53571 -0.00057 0.00000 -0.00716 -0.00730 2.52841 D10 -1.86219 0.00030 0.00000 -0.00307 -0.00311 -1.86530 D11 -3.01531 0.00044 0.00000 0.00279 0.00307 -3.01224 D12 0.69728 0.00091 0.00000 0.00927 0.00938 0.70666 D13 -1.10781 0.00020 0.00000 -0.00386 -0.00374 -1.11154 D14 -0.08630 0.00006 0.00000 -0.00073 -0.00062 -0.08692 D15 -2.65690 0.00053 0.00000 0.00575 0.00570 -2.65121 D16 1.82120 -0.00017 0.00000 -0.00738 -0.00742 1.81377 D17 -0.42891 -0.00100 0.00000 -0.00021 -0.00017 -0.42908 D18 1.69877 -0.00037 0.00000 -0.00628 -0.00615 1.69262 D19 -2.57119 -0.00076 0.00000 0.00034 0.00126 -2.56993 D20 -3.01551 -0.00061 0.00000 0.00560 0.00549 -3.01002 D21 -0.88783 0.00002 0.00000 -0.00047 -0.00049 -0.88831 D22 1.12540 -0.00038 0.00000 0.00616 0.00692 1.13232 D23 1.39904 -0.00198 0.00000 -0.00141 -0.00140 1.39764 D24 -2.75646 -0.00134 0.00000 -0.00748 -0.00738 -2.76384 D25 -0.74324 -0.00174 0.00000 -0.00086 0.00003 -0.74321 D26 -3.13607 0.00074 0.00000 0.02829 0.02843 -3.10764 D27 -1.05622 0.00010 0.00000 0.02928 0.02924 -1.02697 D28 1.15683 0.00005 0.00000 0.02480 0.02489 1.18172 D29 -1.01805 0.00023 0.00000 0.02641 0.02660 -0.99145 D30 1.06179 -0.00041 0.00000 0.02740 0.02742 1.08922 D31 -3.00834 -0.00046 0.00000 0.02291 0.02307 -2.98527 D32 1.03240 0.00037 0.00000 0.03143 0.03176 1.06417 D33 3.11225 -0.00027 0.00000 0.03242 0.03258 -3.13835 D34 -0.95788 -0.00031 0.00000 0.02794 0.02823 -0.92966 D35 3.13298 0.00032 0.00000 0.01150 0.01148 -3.13873 D36 -1.12684 0.00001 0.00000 0.01151 0.01152 -1.11532 D37 0.94670 0.00032 0.00000 0.01014 0.01044 0.95714 D38 -0.67171 -0.00013 0.00000 0.00893 0.00882 -0.66289 D39 1.35166 -0.00044 0.00000 0.00894 0.00886 1.36052 D40 -2.85799 -0.00013 0.00000 0.00756 0.00779 -2.85020 D41 1.24266 0.00100 0.00000 0.01396 0.01395 1.25661 D42 -3.01715 0.00068 0.00000 0.01397 0.01399 -3.00317 D43 -0.94362 0.00099 0.00000 0.01260 0.01291 -0.93071 D44 -2.82892 -0.00127 0.00000 0.01538 0.01568 -2.81324 D45 -0.82196 -0.00091 0.00000 0.02088 0.02105 -0.80091 D46 1.38064 -0.00077 0.00000 0.01540 0.01545 1.39609 D47 1.32127 -0.00051 0.00000 0.01643 0.01662 1.33789 D48 -2.95495 -0.00015 0.00000 0.02192 0.02199 -2.93296 D49 -0.75235 -0.00001 0.00000 0.01645 0.01640 -0.73596 D50 -0.77164 -0.00072 0.00000 0.01089 0.01112 -0.76051 D51 1.23533 -0.00037 0.00000 0.01638 0.01649 1.25182 D52 -2.84526 -0.00023 0.00000 0.01091 0.01090 -2.83436 D53 -1.45748 0.00114 0.00000 0.02153 0.02103 -1.43645 D54 2.80074 0.00084 0.00000 0.01918 0.01857 2.81931 D55 0.72063 0.00011 0.00000 0.02474 0.02395 0.74458 D56 -0.34820 0.00059 0.00000 -0.00881 -0.00908 -0.35728 D57 -2.47361 -0.00006 0.00000 -0.00190 -0.00203 -2.47564 D58 1.77073 -0.00033 0.00000 -0.00082 -0.00107 1.76966 D59 -2.53339 0.00121 0.00000 -0.01975 -0.02017 -2.55356 D60 1.62439 0.00055 0.00000 -0.01284 -0.01313 1.61126 D61 -0.41445 0.00028 0.00000 -0.01176 -0.01217 -0.42662 D62 1.69803 0.00097 0.00000 -0.01095 -0.01116 1.68687 D63 -0.42738 0.00031 0.00000 -0.00404 -0.00412 -0.43150 D64 -2.46622 0.00004 0.00000 -0.00296 -0.00316 -2.46938 D65 -0.69697 -0.00029 0.00000 -0.03998 -0.04022 -0.73718 D66 0.83609 -0.00128 0.00000 -0.01861 -0.01800 0.81809 D67 1.24525 -0.00056 0.00000 -0.11364 -0.11372 1.13153 D68 -0.90223 0.00007 0.00000 -0.11729 -0.11726 -1.01949 D69 -2.98294 -0.00052 0.00000 -0.11259 -0.11240 -3.09534 D70 0.96509 -0.00064 0.00000 0.10137 0.10084 1.06593 D71 -0.50204 0.00048 0.00000 0.13128 0.13106 -0.37098 D72 2.64878 -0.00032 0.00000 -0.00413 -0.00419 2.64460 D73 -2.97132 0.00059 0.00000 -0.03567 -0.03560 -3.00692 D74 -1.53006 -0.00017 0.00000 -0.00599 -0.00614 -1.53621 D75 -0.86699 0.00075 0.00000 -0.03752 -0.03756 -0.90454 D76 0.51043 -0.00051 0.00000 -0.00331 -0.00364 0.50679 D77 1.17351 0.00041 0.00000 -0.03485 -0.03506 1.13845 D78 -1.62676 0.00040 0.00000 0.01794 0.01790 -1.60886 D79 2.54226 0.00066 0.00000 0.02068 0.02070 2.56295 D80 0.46061 -0.00047 0.00000 0.01309 0.01311 0.47372 D81 1.53751 -0.00039 0.00000 -0.02410 -0.02405 1.51346 D82 -2.60911 -0.00051 0.00000 -0.02545 -0.02507 -2.63418 D83 -0.53734 0.00041 0.00000 -0.01953 -0.01952 -0.55686 D84 -2.16436 -0.00164 0.00000 0.00098 0.00112 -2.16324 D85 2.22634 -0.00099 0.00000 0.00320 0.00331 2.22965 D86 -0.20468 -0.00017 0.00000 -0.00223 -0.00232 -0.20700 D87 2.42642 0.00162 0.00000 0.02786 0.02756 2.45398 D88 0.40205 -0.00036 0.00000 0.01657 0.01641 0.41846 D89 -1.97738 0.00080 0.00000 0.04145 0.04126 -1.93612 D90 -0.19499 -0.00029 0.00000 -0.02567 -0.02576 -0.22075 D91 1.84916 0.00236 0.00000 -0.00087 -0.00101 1.84815 D92 -2.12186 0.00055 0.00000 -0.02853 -0.02864 -2.15050 D93 -2.16654 -0.00233 0.00000 -0.03377 -0.03362 -2.20016 D94 -0.12239 0.00032 0.00000 -0.00897 -0.00887 -0.13126 D95 2.18977 -0.00149 0.00000 -0.03664 -0.03650 2.15327 D96 1.74818 -0.00102 0.00000 -0.03927 -0.03928 1.70889 D97 -2.49086 0.00163 0.00000 -0.01447 -0.01453 -2.50539 D98 -0.17870 -0.00018 0.00000 -0.04214 -0.04215 -0.22086 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.104736 0.001800 NO RMS Displacement 0.023819 0.001200 NO Predicted change in Energy= 6.958037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374119 0.105530 -0.067457 2 6 0 0.378175 1.475108 0.023767 3 6 0 -0.602956 2.090094 0.868789 4 6 0 -0.544380 -0.601941 0.778991 5 1 0 0.943587 -0.412960 -0.835604 6 1 0 0.957573 2.081358 -0.669804 7 1 0 -0.684555 3.175953 0.849946 8 1 0 -0.607448 -1.683385 0.670241 9 6 0 -0.607534 -0.068071 2.203521 10 1 0 -1.310929 -0.625876 2.824956 11 1 0 0.386511 -0.230371 2.643887 12 6 0 -0.926390 1.444999 2.208368 13 1 0 -0.350608 1.941996 3.000299 14 1 0 -1.982422 1.616329 2.446193 15 6 0 -4.301377 0.954477 0.824570 16 1 0 -5.049550 0.812695 0.023867 17 1 0 -4.799983 1.153799 1.776986 18 8 0 -3.453708 2.048135 0.490763 19 8 0 -3.466755 -0.180204 0.926734 20 6 0 -2.369512 1.485027 -0.185702 21 1 0 -2.151540 1.936161 -1.147377 22 6 0 -2.431394 0.046173 -0.007147 23 1 0 -2.463284 -0.622079 -0.864782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372619 0.000000 3 C 2.402026 1.433488 0.000000 4 C 1.435489 2.394912 2.694169 0.000000 5 H 1.087738 2.150119 3.400299 2.203787 0.000000 6 H 2.146424 1.088247 2.191482 3.399259 2.499861 7 H 3.374895 2.169064 1.089083 3.781159 4.286283 8 H 2.169767 3.371270 3.778702 1.088727 2.507440 9 C 2.480145 2.846814 2.537560 1.522593 3.429461 10 H 3.426426 3.887656 3.421156 2.184981 4.304402 11 H 2.732100 3.126301 3.084571 2.117182 3.528531 12 C 2.943618 2.544657 1.521588 2.525671 4.026735 13 H 3.648145 3.099815 2.151499 3.382805 4.683472 14 H 3.762212 3.385337 2.148391 3.125419 4.842492 15 C 4.834945 4.776039 3.869096 4.066884 5.668837 16 H 5.470339 5.467997 4.702961 4.782046 6.177266 17 H 5.592153 5.476343 4.395055 4.710496 6.501458 18 O 4.328693 3.902534 2.876013 3.945905 5.210800 19 O 3.977735 4.282393 3.654991 2.956343 4.755116 20 C 3.073192 2.755678 2.144476 2.935503 3.873158 21 H 3.300969 2.825528 2.546907 3.568728 3.898126 22 C 2.806789 3.152219 2.878899 2.144502 3.505373 23 H 3.035786 3.641648 3.717792 2.526774 3.413408 6 7 8 9 10 6 H 0.000000 7 H 2.490856 0.000000 8 H 4.291654 4.863271 0.000000 9 C 3.914793 3.515934 2.227147 0.000000 10 H 4.968759 4.329770 2.501202 1.091830 0.000000 11 H 4.080533 3.996054 2.644709 1.099268 1.752288 12 C 3.498306 2.213593 3.500621 1.546311 2.194669 13 H 3.898771 2.501636 4.317236 2.177438 2.747167 14 H 4.309206 2.581645 3.991575 2.187787 2.371043 15 C 5.582075 4.244644 4.541723 4.073277 3.929610 16 H 6.178690 5.031956 5.136194 5.025749 4.888034 17 H 6.324286 4.678168 5.181877 4.387656 4.054501 18 O 4.561514 3.011510 4.696557 3.938600 4.146117 19 O 5.219030 4.360083 3.240522 3.133353 2.906794 20 C 3.414595 2.602091 3.725097 3.350383 3.826300 21 H 3.148927 2.770998 4.334636 4.198740 4.801051 22 C 4.008264 3.685319 2.603268 2.868199 3.118958 23 H 4.364499 4.530918 2.631880 3.628390 3.865501 11 12 13 14 15 11 H 0.000000 12 C 2.172614 0.000000 13 H 2.321541 1.098036 0.000000 14 H 3.010187 1.095955 1.753826 0.000000 15 C 5.166244 3.680495 4.617094 2.906073 0.000000 16 H 6.123990 4.708748 5.675784 3.990084 1.104985 17 H 5.437570 3.908402 4.681312 2.932648 1.093358 18 O 4.957299 3.114687 3.992275 2.484924 1.423396 19 O 4.218861 3.276786 4.302763 2.782001 1.412279 20 C 4.306371 2.795671 3.799394 2.663447 2.243710 21 H 5.050668 3.606004 4.521792 3.611737 3.077999 22 C 3.878795 3.021632 4.119289 2.947175 2.239108 23 H 4.537127 4.009877 5.096737 4.025451 2.952631 16 17 18 19 20 16 H 0.000000 17 H 1.803348 0.000000 18 O 2.071477 2.065590 0.000000 19 O 2.075153 2.068813 2.270624 0.000000 20 C 2.771020 3.141503 1.396487 2.283517 0.000000 21 H 3.321514 4.022218 2.095634 3.242026 1.084368 22 C 2.728234 3.165466 2.302366 1.412570 1.451210 23 H 3.088211 3.948777 3.154122 2.100414 2.215816 21 22 23 21 H 0.000000 22 C 2.224971 0.000000 23 H 2.592613 1.087712 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082143 -0.219804 -1.020726 2 6 0 1.969464 1.055943 -0.526907 3 6 0 0.974176 1.297310 0.476105 4 6 0 1.265629 -1.230223 -0.409998 5 1 0 2.662445 -0.431749 -1.915993 6 1 0 2.463783 1.892416 -1.017051 7 1 0 0.796620 2.327435 0.781751 8 1 0 1.293488 -2.232539 -0.834158 9 6 0 1.215298 -1.148058 1.109542 10 1 0 0.590294 -1.929191 1.546915 11 1 0 2.237292 -1.336154 1.468061 12 6 0 0.765006 0.258412 1.567970 13 1 0 1.327392 0.553355 2.463746 14 1 0 -0.291146 0.249470 1.860509 15 6 0 -2.608565 -0.126065 0.147674 16 1 0 -3.374149 -0.097307 -0.648596 17 1 0 -3.082557 -0.265000 1.123102 18 8 0 -1.875116 1.093803 0.142082 19 8 0 -1.673790 -1.154525 -0.103319 20 6 0 -0.774778 0.862080 -0.686010 21 1 0 -0.637714 1.595141 -1.473213 22 6 0 -0.702284 -0.564528 -0.942028 23 1 0 -0.711039 -0.950514 -1.958913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9744166 1.0020592 0.9348128 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 650.9628929823 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= 0.999836 -0.017107 -0.004162 -0.004164 Ang= -2.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492519372 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0098 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 -0.000497534 0.000111761 0.000217893 2 6 -0.000199265 -0.000153430 0.000117608 3 6 -0.023152731 -0.008165979 -0.014676257 4 6 -0.026371433 0.008996564 -0.010887403 5 1 -0.000024403 -0.000020006 0.000021804 6 1 0.000049251 -0.000033997 0.000023293 7 1 -0.000039682 -0.000015264 -0.000312382 8 1 0.000369461 -0.000036587 0.000196012 9 6 0.001801808 0.000534398 -0.000513716 10 1 -0.003460402 -0.000301818 -0.001398804 11 1 -0.000223230 -0.000288819 0.000454467 12 6 -0.000154804 0.000427766 0.001073401 13 1 0.000167285 -0.000030692 -0.000135161 14 1 0.000184904 0.001644262 -0.000295419 15 6 -0.000028839 0.000604846 0.000688179 16 1 0.000020912 0.000095148 0.000040512 17 1 0.001943691 -0.001199732 0.000727036 18 8 -0.000046955 -0.000223046 -0.000473043 19 8 -0.000253126 -0.001228933 -0.000888798 20 6 0.024082518 0.008335286 0.015004281 21 1 -0.000769143 0.000213185 -0.000052682 22 6 0.026092135 -0.009266788 0.011056467 23 1 0.000509583 0.000001872 0.000012712 ------------------------------------------------------------------- Cartesian Forces: Max 0.026371433 RMS 0.007132020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026930021 RMS 0.002941577 Search for a saddle point. Step number 29 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 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00198 0.00277 0.00784 0.01327 Eigenvalues --- 0.01368 0.01443 0.01596 0.01655 0.01831 Eigenvalues --- 0.02199 0.02269 0.02395 0.02515 0.02600 Eigenvalues --- 0.03249 0.03330 0.03543 0.03815 0.04254 Eigenvalues --- 0.04568 0.04998 0.05120 0.05216 0.05278 Eigenvalues --- 0.05737 0.06089 0.06611 0.07830 0.08358 Eigenvalues --- 0.08745 0.09372 0.10835 0.11744 0.11941 Eigenvalues --- 0.12411 0.15366 0.15735 0.16415 0.18977 Eigenvalues --- 0.22167 0.23620 0.24830 0.25980 0.27057 Eigenvalues --- 0.27553 0.29103 0.30360 0.30864 0.31221 Eigenvalues --- 0.32734 0.33695 0.35160 0.35169 0.36029 Eigenvalues --- 0.36120 0.38806 0.38919 0.40364 0.40546 Eigenvalues --- 0.426871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R18 D71 D67 D68 1 0.66360 0.23692 0.22662 -0.19115 -0.18797 D69 D70 A25 D81 D83 1 -0.18513 0.17910 -0.11264 -0.10678 -0.10125 RFO step: Lambda0=2.872181348D-03 Lambda=-3.34525384D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.01994190 RMS(Int)= 0.00305765 Iteration 2 RMS(Cart)= 0.00269056 RMS(Int)= 0.00020038 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00020035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020035 Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00001742 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00001929 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00002069 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00002125 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59387 -0.00196 0.00000 -0.00098 -0.00085 2.59303 R2 2.71268 -0.00098 0.00000 0.00153 0.00162 2.71430 R3 2.05553 -0.00002 0.00000 -0.00005 -0.00005 2.05548 R4 2.70890 -0.00135 0.00000 0.00140 0.00143 2.71033 R5 2.05649 -0.00001 0.00000 0.00002 0.00002 2.05650 R6 2.05807 -0.00001 0.00000 -0.00006 -0.00006 2.05801 R7 2.87539 0.00022 0.00000 0.00173 0.00175 2.87713 R8 4.05247 -0.02564 0.00000 0.00000 0.00000 4.05247 R9 2.05740 0.00000 0.00000 -0.00006 -0.00006 2.05734 R10 2.87728 -0.00042 0.00000 -0.00039 -0.00040 2.87688 R11 4.05252 -0.02693 0.00000 0.00000 0.00000 4.05252 R12 2.06326 0.00070 0.00000 0.00588 0.00578 2.06903 R13 2.07731 0.00002 0.00000 -0.00016 -0.00016 2.07716 R14 2.92210 0.00060 0.00000 0.00219 0.00195 2.92406 R15 7.66190 -0.00406 0.00000 0.24688 0.24657 7.90846 R16 2.07499 -0.00002 0.00000 0.00005 0.00005 2.07504 R17 2.07105 -0.00231 0.00000 -0.00167 -0.00166 2.06940 R18 5.54190 -0.00265 0.00000 0.15116 0.15140 5.69330 R19 2.08812 -0.00005 0.00000 0.00037 0.00037 2.08849 R20 2.06615 0.00084 0.00000 0.00035 0.00055 2.06669 R21 2.68983 0.00074 0.00000 -0.00019 -0.00045 2.68938 R22 2.66882 0.00208 0.00000 0.00173 0.00204 2.67086 R23 2.63898 0.00097 0.00000 -0.00003 -0.00005 2.63893 R24 2.66937 0.00143 0.00000 0.00348 0.00374 2.67311 R25 2.04916 -0.00002 0.00000 0.00044 0.00044 2.04960 R26 2.74239 0.00320 0.00000 0.00325 0.00320 2.74559 R27 2.05548 -0.00003 0.00000 0.00056 0.00056 2.05603 A1 2.04255 0.00025 0.00000 -0.00072 -0.00073 2.04182 A2 2.11882 -0.00015 0.00000 0.00079 0.00079 2.11961 A3 2.11352 -0.00015 0.00000 0.00045 0.00046 2.11398 A4 2.05468 -0.00062 0.00000 0.00033 0.00024 2.05491 A5 2.11189 0.00017 0.00000 0.00016 0.00019 2.11208 A6 2.09567 0.00037 0.00000 -0.00047 -0.00044 2.09523 A7 2.05876 -0.00025 0.00000 -0.00107 -0.00103 2.05773 A8 2.07439 0.00059 0.00000 0.00053 0.00040 2.07479 A9 1.72430 -0.00175 0.00000 -0.00670 -0.00664 1.71767 A10 2.00646 -0.00047 0.00000 0.00086 0.00099 2.00745 A11 1.78348 0.00079 0.00000 0.00251 0.00238 1.78586 A12 1.70942 0.00126 0.00000 0.00387 0.00384 1.71326 A13 2.05750 -0.00048 0.00000 -0.00125 -0.00120 2.05630 A14 1.98823 0.00047 0.00000 -0.00416 -0.00424 1.98399 A15 1.77003 -0.00129 0.00000 -0.00177 -0.00177 1.76826 A16 2.02566 -0.00034 0.00000 0.00011 0.00003 2.02568 A17 1.78504 0.00048 0.00000 0.00221 0.00226 1.78730 A18 1.77267 0.00135 0.00000 0.00760 0.00764 1.78031 A19 1.96070 -0.00073 0.00000 -0.00785 -0.00771 1.95299 A20 1.86035 0.00071 0.00000 0.00002 0.00014 1.86049 A21 1.93326 -0.00111 0.00000 -0.00225 -0.00243 1.93083 A22 1.85368 -0.00033 0.00000 0.00121 0.00107 1.85476 A23 1.94473 0.00113 0.00000 0.00964 0.00958 1.95431 A24 1.90676 0.00040 0.00000 -0.00093 -0.00083 1.90593 A25 1.75486 -0.00142 0.00000 -0.03060 -0.03079 1.72407 A26 1.94793 -0.00053 0.00000 -0.00253 -0.00241 1.94552 A27 1.90879 0.00051 0.00000 0.00055 0.00043 1.90922 A28 1.90666 -0.00059 0.00000 0.00732 0.00760 1.91427 A29 1.91455 0.00061 0.00000 0.00066 0.00069 1.91524 A30 1.93087 0.00042 0.00000 -0.00255 -0.00317 1.92770 A31 1.85251 -0.00040 0.00000 -0.00343 -0.00312 1.84940 A32 2.58980 -0.00146 0.00000 -0.00403 -0.00541 2.58439 A33 1.92393 -0.00077 0.00000 0.00074 0.00076 1.92468 A34 1.90909 0.00014 0.00000 -0.00037 -0.00030 1.90879 A35 1.92780 -0.00006 0.00000 -0.00097 -0.00090 1.92691 A36 1.91324 0.00060 0.00000 -0.00240 -0.00251 1.91073 A37 1.93153 0.00111 0.00000 0.00675 0.00707 1.93860 A38 1.85703 -0.00102 0.00000 -0.00399 -0.00439 1.85264 A39 0.61544 0.00093 0.00000 -0.02352 -0.02320 0.59223 A40 1.32090 -0.00283 0.00000 -0.04376 -0.04398 1.27692 A41 1.35860 -0.00280 0.00000 -0.03419 -0.03461 1.32399 A42 1.84017 0.00128 0.00000 -0.00852 -0.00881 1.83137 A43 1.83028 0.00106 0.00000 -0.01354 -0.01402 1.81626 A44 1.86250 0.00146 0.00000 0.00513 0.00514 1.86764 A45 1.72451 -0.00112 0.00000 0.00439 0.00445 1.72897 A46 1.82800 0.00122 0.00000 -0.00086 -0.00098 1.82702 A47 2.00193 -0.00064 0.00000 -0.00065 -0.00077 2.00116 A48 1.88293 -0.00038 0.00000 -0.00128 -0.00126 1.88167 A49 2.12961 -0.00003 0.00000 -0.00443 -0.00435 2.12526 A50 1.93282 0.00211 0.00000 0.00972 0.00993 1.94275 A51 1.88308 0.00091 0.00000 -0.00238 -0.00235 1.88072 A52 1.70032 -0.00170 0.00000 -0.00328 -0.00329 1.69704 A53 1.84574 -0.00092 0.00000 -0.00323 -0.00352 1.84222 A54 1.98377 -0.00048 0.00000 0.00200 0.00215 1.98592 A55 2.10991 0.00050 0.00000 -0.00135 -0.00138 2.10852 D1 -0.08712 0.00002 0.00000 -0.00486 -0.00495 -0.09208 D2 -3.01032 0.00041 0.00000 -0.00483 -0.00484 -3.01517 D3 2.91785 -0.00040 0.00000 -0.00052 -0.00059 2.91726 D4 -0.00535 -0.00001 0.00000 -0.00049 -0.00048 -0.00584 D5 3.07087 -0.00051 0.00000 0.00516 0.00521 3.07608 D6 -0.74937 -0.00111 0.00000 -0.00216 -0.00220 -0.75157 D7 1.14011 -0.00007 0.00000 0.00415 0.00412 1.14424 D8 0.06546 -0.00009 0.00000 0.00080 0.00084 0.06630 D9 2.52841 -0.00069 0.00000 -0.00652 -0.00657 2.52183 D10 -1.86530 0.00035 0.00000 -0.00021 -0.00025 -1.86555 D11 -3.01224 0.00051 0.00000 0.00067 0.00083 -3.01141 D12 0.70666 0.00089 0.00000 -0.00017 -0.00015 0.70651 D13 -1.11154 0.00029 0.00000 -0.00084 -0.00077 -1.11232 D14 -0.08692 0.00009 0.00000 0.00073 0.00080 -0.08612 D15 -2.65121 0.00047 0.00000 -0.00012 -0.00018 -2.65138 D16 1.81377 -0.00012 0.00000 -0.00078 -0.00080 1.81297 D17 -0.42908 -0.00088 0.00000 0.01340 0.01345 -0.41563 D18 1.69262 -0.00011 0.00000 0.01295 0.01303 1.70565 D19 -2.56993 -0.00064 0.00000 0.01324 0.01380 -2.55613 D20 -3.01002 -0.00057 0.00000 0.01319 0.01314 -2.99688 D21 -0.88831 0.00020 0.00000 0.01274 0.01272 -0.87559 D22 1.13232 -0.00033 0.00000 0.01303 0.01349 1.14581 D23 1.39764 -0.00200 0.00000 0.00801 0.00808 1.40572 D24 -2.76384 -0.00123 0.00000 0.00756 0.00766 -2.75618 D25 -0.74321 -0.00177 0.00000 0.00785 0.00843 -0.73478 D26 -3.10764 0.00086 0.00000 0.01391 0.01398 -3.09366 D27 -1.02697 0.00017 0.00000 0.01685 0.01687 -1.01010 D28 1.18172 0.00012 0.00000 0.01357 0.01366 1.19538 D29 -0.99145 0.00024 0.00000 0.01123 0.01132 -0.98013 D30 1.08922 -0.00045 0.00000 0.01417 0.01422 1.10343 D31 -2.98527 -0.00050 0.00000 0.01088 0.01100 -2.97427 D32 1.06417 0.00036 0.00000 0.01405 0.01426 1.07842 D33 -3.13835 -0.00032 0.00000 0.01699 0.01715 -3.12120 D34 -0.92966 -0.00038 0.00000 0.01370 0.01394 -0.91572 D35 -3.13873 0.00056 0.00000 0.02063 0.02068 -3.11805 D36 -1.11532 0.00019 0.00000 0.01792 0.01798 -1.09734 D37 0.95714 0.00049 0.00000 0.01558 0.01574 0.97288 D38 -0.66289 -0.00009 0.00000 0.01294 0.01295 -0.64994 D39 1.36052 -0.00046 0.00000 0.01023 0.01025 1.37077 D40 -2.85020 -0.00016 0.00000 0.00789 0.00801 -2.84220 D41 1.25661 0.00115 0.00000 0.02011 0.02019 1.27680 D42 -3.00317 0.00078 0.00000 0.01741 0.01750 -2.98567 D43 -0.93071 0.00108 0.00000 0.01507 0.01526 -0.91545 D44 -2.81324 -0.00146 0.00000 0.00986 0.01017 -2.80307 D45 -0.80091 -0.00090 0.00000 0.00985 0.00992 -0.79099 D46 1.39609 -0.00082 0.00000 0.00578 0.00584 1.40194 D47 1.33789 -0.00063 0.00000 0.01107 0.01131 1.34920 D48 -2.93296 -0.00007 0.00000 0.01106 0.01106 -2.92190 D49 -0.73596 0.00001 0.00000 0.00700 0.00698 -0.72897 D50 -0.76051 -0.00093 0.00000 0.00733 0.00757 -0.75294 D51 1.25182 -0.00037 0.00000 0.00732 0.00733 1.25915 D52 -2.83436 -0.00029 0.00000 0.00326 0.00325 -2.83111 D53 -1.43645 0.00110 0.00000 0.01277 0.01297 -1.42348 D54 2.81931 0.00083 0.00000 0.01615 0.01620 2.83551 D55 0.74458 -0.00007 0.00000 0.01126 0.01123 0.75581 D56 -0.35728 0.00035 0.00000 -0.01952 -0.01968 -0.37696 D57 -2.47564 -0.00036 0.00000 -0.01899 -0.01911 -2.49475 D58 1.76966 -0.00048 0.00000 -0.01370 -0.01385 1.75581 D59 -2.55356 0.00131 0.00000 -0.01476 -0.01491 -2.56848 D60 1.61126 0.00060 0.00000 -0.01424 -0.01434 1.59692 D61 -0.42662 0.00048 0.00000 -0.00895 -0.00908 -0.43570 D62 1.68687 0.00080 0.00000 -0.02138 -0.02144 1.66543 D63 -0.43150 0.00009 0.00000 -0.02085 -0.02086 -0.45235 D64 -2.46938 -0.00003 0.00000 -0.01556 -0.01560 -2.48498 D65 -0.73718 0.00022 0.00000 -0.01646 -0.01670 -0.75388 D66 0.81809 -0.00089 0.00000 -0.00899 -0.00862 0.80947 D67 1.13153 -0.00048 0.00000 -0.07757 -0.07763 1.05389 D68 -1.01949 0.00032 0.00000 -0.07766 -0.07765 -1.09714 D69 -3.09534 -0.00040 0.00000 -0.07505 -0.07495 3.11289 D70 1.06593 -0.00066 0.00000 0.06502 0.06474 1.13067 D71 -0.37098 0.00036 0.00000 0.09240 0.09220 -0.27878 D72 2.64460 -0.00055 0.00000 -0.00173 -0.00199 2.64261 D73 -3.00692 0.00084 0.00000 -0.02059 -0.02026 -3.02718 D74 -1.53621 -0.00048 0.00000 -0.00325 -0.00348 -1.53969 D75 -0.90454 0.00091 0.00000 -0.02211 -0.02176 -0.92630 D76 0.50679 -0.00070 0.00000 -0.00558 -0.00619 0.50059 D77 1.13845 0.00069 0.00000 -0.02444 -0.02447 1.11399 D78 -1.60886 0.00040 0.00000 0.04686 0.04695 -1.56190 D79 2.56295 0.00088 0.00000 0.04767 0.04777 2.61073 D80 0.47372 -0.00017 0.00000 0.04324 0.04324 0.51696 D81 1.51346 -0.00044 0.00000 -0.05221 -0.05218 1.46128 D82 -2.63418 -0.00070 0.00000 -0.04733 -0.04700 -2.68117 D83 -0.55686 0.00002 0.00000 -0.04890 -0.04878 -0.60564 D84 -2.16324 -0.00197 0.00000 -0.01999 -0.01987 -2.18311 D85 2.22965 -0.00118 0.00000 -0.02793 -0.02785 2.20180 D86 -0.20700 -0.00006 0.00000 -0.01915 -0.01914 -0.22614 D87 2.45398 0.00173 0.00000 0.03495 0.03461 2.48859 D88 0.41846 0.00010 0.00000 0.03468 0.03439 0.45284 D89 -1.93612 0.00064 0.00000 0.03776 0.03766 -1.89846 D90 -0.22075 -0.00041 0.00000 -0.01390 -0.01397 -0.23472 D91 1.84815 0.00202 0.00000 -0.00546 -0.00543 1.84272 D92 -2.15050 0.00081 0.00000 -0.00707 -0.00715 -2.15765 D93 -2.20016 -0.00248 0.00000 -0.01877 -0.01880 -2.21896 D94 -0.13126 -0.00004 0.00000 -0.01034 -0.01027 -0.14153 D95 2.15327 -0.00125 0.00000 -0.01194 -0.01198 2.14129 D96 1.70889 -0.00094 0.00000 -0.01120 -0.01122 1.69767 D97 -2.50539 0.00149 0.00000 -0.00276 -0.00269 -2.50808 D98 -0.22086 0.00029 0.00000 -0.00437 -0.00440 -0.22526 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.116451 0.001800 NO RMS Displacement 0.021722 0.001200 NO Predicted change in Energy= 8.827160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363329 0.106782 -0.074935 2 6 0 0.370308 1.475538 0.021561 3 6 0 -0.602960 2.089344 0.877742 4 6 0 -0.545385 -0.602437 0.781999 5 1 0 0.924645 -0.410284 -0.849973 6 1 0 0.944538 2.083792 -0.674562 7 1 0 -0.682542 3.175373 0.862328 8 1 0 -0.607278 -1.683884 0.672893 9 6 0 -0.581641 -0.070879 2.208102 10 1 0 -1.264820 -0.646429 2.841176 11 1 0 0.424382 -0.220891 2.624778 12 6 0 -0.916735 1.439709 2.218475 13 1 0 -0.343669 1.941210 3.009573 14 1 0 -1.972003 1.595820 2.465925 15 6 0 -4.314808 0.963316 0.800374 16 1 0 -5.020671 0.803811 -0.034937 17 1 0 -4.861606 1.177524 1.722975 18 8 0 -3.457922 2.056899 0.491827 19 8 0 -3.474614 -0.162314 0.957263 20 6 0 -2.371512 1.485882 -0.174321 21 1 0 -2.152699 1.924368 -1.141901 22 6 0 -2.440024 0.047076 0.015602 23 1 0 -2.480673 -0.626378 -0.837959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372171 0.000000 3 C 2.402469 1.434244 0.000000 4 C 1.436346 2.394732 2.694099 0.000000 5 H 1.087712 2.150160 3.400988 2.204823 0.000000 6 H 2.146141 1.088255 2.191900 3.399598 2.500316 7 H 3.374693 2.169060 1.089050 3.781152 4.286253 8 H 2.169749 3.370735 3.778787 1.088697 2.507581 9 C 2.477255 2.842284 2.537100 1.522380 3.425773 10 H 3.423727 3.889296 3.431849 2.181682 4.298152 11 H 2.720211 3.107658 3.073231 2.117041 3.515683 12 C 2.945333 2.546408 1.522512 2.524228 4.028465 13 H 3.657753 3.107222 2.152644 3.387169 4.694064 14 H 3.758587 3.387596 2.154105 3.114993 4.838409 15 C 4.835781 4.776948 3.879657 4.081724 5.662357 16 H 5.429079 5.432961 4.690602 4.761627 6.122507 17 H 5.628403 5.509678 4.436429 4.762716 6.528545 18 O 4.327370 3.900574 2.881109 3.954635 5.205220 19 O 3.983422 4.282700 3.650025 2.967289 4.762464 20 C 3.064498 2.748827 2.144477 2.934342 3.862202 21 H 3.282138 2.814366 2.551052 3.559437 3.873741 22 C 2.805450 3.152539 2.879053 2.144502 3.504197 23 H 3.034481 3.644848 3.720831 2.523920 3.412188 6 7 8 9 10 6 H 0.000000 7 H 2.490174 0.000000 8 H 4.291753 4.863530 0.000000 9 C 3.909166 3.515600 2.226950 0.000000 10 H 4.969486 4.342932 2.492013 1.094886 0.000000 11 H 4.058050 3.983230 2.648495 1.099183 1.755368 12 C 3.499834 2.215064 3.498774 1.547344 2.204744 13 H 3.905464 2.499731 4.320980 2.178873 2.751864 14 H 4.313581 2.594073 3.979183 2.185741 2.380883 15 C 5.575986 4.253279 4.557379 4.121625 4.007316 16 H 6.134426 5.024813 5.115436 5.049880 4.947892 17 H 6.346717 4.711336 5.233511 4.484636 4.184979 18 O 4.554431 3.015126 4.706635 3.968127 4.199657 19 O 5.218883 4.352566 3.258475 3.153134 2.943924 20 C 3.406453 2.604158 3.725280 3.362006 3.855482 21 H 3.136351 2.782680 4.324498 4.203779 4.823094 22 C 4.009962 3.686723 2.605228 2.876553 3.137822 23 H 4.370788 4.536249 2.628802 3.632271 3.874885 11 12 13 14 15 11 H 0.000000 12 C 2.172848 0.000000 13 H 2.326510 1.098063 0.000000 14 H 3.011367 1.095077 1.751091 0.000000 15 C 5.214472 3.712797 4.648309 2.943273 0.000000 16 H 6.145949 4.724883 5.695354 4.021935 1.105183 17 H 5.541704 3.984504 4.759234 3.012765 1.093648 18 O 4.980972 3.133667 4.006370 2.513486 1.423157 19 O 4.241015 3.271067 4.294136 2.761329 1.413359 20 C 4.308718 2.800711 3.802190 2.672563 2.235957 21 H 5.042951 3.613119 4.528533 3.627258 3.061171 22 C 3.883867 3.018689 4.116589 2.936279 2.229390 23 H 4.538095 4.007044 5.095370 4.014045 2.928364 16 17 18 19 20 16 H 0.000000 17 H 1.804222 0.000000 18 O 2.071206 2.063820 0.000000 19 O 2.075608 2.074904 2.267557 0.000000 20 C 2.739104 3.145694 1.396460 2.283389 0.000000 21 H 3.272045 4.012913 2.095290 3.241634 1.084601 22 C 2.689784 3.171292 2.302671 1.414548 1.452903 23 H 3.023553 3.934627 3.150130 2.103829 2.216748 21 22 23 21 H 0.000000 22 C 2.224094 0.000000 23 H 2.589643 1.088007 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070216 -0.189943 -1.042467 2 6 0 1.955311 1.074886 -0.522990 3 6 0 0.970546 1.290619 0.497183 4 6 0 1.271820 -1.218594 -0.436224 5 1 0 2.640093 -0.381462 -1.948931 6 1 0 2.437837 1.924108 -1.002875 7 1 0 0.790421 2.313955 0.823325 8 1 0 1.304997 -2.213522 -0.876998 9 6 0 1.253223 -1.161215 1.084960 10 1 0 0.656371 -1.971144 1.516883 11 1 0 2.287137 -1.329137 1.418169 12 6 0 0.780970 0.229379 1.572299 13 1 0 1.341576 0.517208 2.471531 14 1 0 -0.271505 0.192460 1.872510 15 6 0 -2.621062 -0.129506 0.129302 16 1 0 -3.347385 -0.093916 -0.702934 17 1 0 -3.141659 -0.268494 1.080998 18 8 0 -1.884114 1.087466 0.164861 19 8 0 -1.674149 -1.156295 -0.086671 20 6 0 -0.781898 0.864932 -0.663210 21 1 0 -0.649875 1.601342 -1.448467 22 6 0 -0.708367 -0.561071 -0.931608 23 1 0 -0.726454 -0.937683 -1.952194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763908 0.9979819 0.9312957 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 650.5298473011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007434 -0.002765 -0.002384 Ang= -0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491560156 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0098 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 -0.000470046 0.000069961 0.000132479 2 6 -0.000055220 -0.000202610 0.000235337 3 6 -0.024085366 -0.008353062 -0.014766113 4 6 -0.026045257 0.009171484 -0.011025212 5 1 -0.000016696 0.000008916 -0.000011796 6 1 0.000008215 -0.000021764 0.000019680 7 1 -0.000140035 -0.000045933 -0.000270592 8 1 0.000216484 -0.000030583 0.000121787 9 6 0.000199702 -0.000279743 0.000004828 10 1 -0.002450898 0.001717827 -0.001730293 11 1 -0.000252578 -0.000440243 0.000533303 12 6 0.000288174 -0.000689613 0.001570863 13 1 0.000505064 -0.000187328 -0.000237211 14 1 -0.000499218 0.001962888 -0.000958324 15 6 -0.000058334 0.000748012 0.001823977 16 1 0.000034431 0.000041958 0.000235062 17 1 0.002370060 -0.001883224 0.000888464 18 8 -0.000279343 -0.000297836 -0.000859755 19 8 -0.001104681 -0.000730582 -0.001995730 20 6 0.024605150 0.008349171 0.014586890 21 1 -0.000385696 0.000357850 0.000038043 22 6 0.027400895 -0.009275657 0.011556470 23 1 0.000215193 0.000010110 0.000107845 ------------------------------------------------------------------- Cartesian Forces: Max 0.027400895 RMS 0.007275758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027052105 RMS 0.002982422 Search for a saddle point. Step number 30 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 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00226 0.00281 0.00835 0.01328 Eigenvalues --- 0.01369 0.01436 0.01594 0.01662 0.01831 Eigenvalues --- 0.02195 0.02277 0.02384 0.02529 0.02595 Eigenvalues --- 0.03243 0.03328 0.03525 0.03809 0.04246 Eigenvalues --- 0.04564 0.04985 0.05105 0.05209 0.05276 Eigenvalues --- 0.05723 0.06081 0.06590 0.07785 0.08335 Eigenvalues --- 0.08730 0.09359 0.10808 0.11741 0.11916 Eigenvalues --- 0.12392 0.15212 0.15655 0.16371 0.18834 Eigenvalues --- 0.22036 0.23580 0.24668 0.25900 0.26968 Eigenvalues --- 0.27370 0.28974 0.30353 0.30826 0.31134 Eigenvalues --- 0.32686 0.33666 0.35159 0.35168 0.36028 Eigenvalues --- 0.36119 0.38806 0.38917 0.40332 0.40534 Eigenvalues --- 0.426631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D71 D70 D67 D68 1 0.62823 0.21944 0.21750 -0.20802 -0.19728 D69 D61 D60 D59 R18 1 -0.19607 -0.14909 -0.14351 -0.13991 0.13622 RFO step: Lambda0=3.004720985D-03 Lambda=-2.34489975D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.02311773 RMS(Int)= 0.00535944 Iteration 2 RMS(Cart)= 0.00454835 RMS(Int)= 0.00050207 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00050195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050195 Iteration 1 RMS(Cart)= 0.00003571 RMS(Int)= 0.00002120 Iteration 2 RMS(Cart)= 0.00001239 RMS(Int)= 0.00002348 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00002519 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002587 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59303 -0.00200 0.00000 -0.00057 -0.00070 2.59233 R2 2.71430 -0.00096 0.00000 0.00289 0.00282 2.71712 R3 2.05548 0.00000 0.00000 -0.00006 -0.00006 2.05542 R4 2.71033 -0.00130 0.00000 0.00199 0.00197 2.71230 R5 2.05650 -0.00002 0.00000 0.00002 0.00002 2.05652 R6 2.05801 -0.00003 0.00000 -0.00024 -0.00024 2.05777 R7 2.87713 0.00006 0.00000 -0.00145 -0.00141 2.87572 R8 4.05247 -0.02625 0.00000 0.00000 0.00000 4.05248 R9 2.05734 0.00001 0.00000 -0.00039 -0.00039 2.05695 R10 2.87688 0.00002 0.00000 0.00347 0.00361 2.88049 R11 4.05252 -0.02705 0.00000 0.00000 0.00000 4.05252 R12 2.06903 -0.00099 0.00000 -0.00591 -0.00639 2.06264 R13 2.07716 0.00003 0.00000 0.00064 0.00064 2.07779 R14 2.92406 -0.00026 0.00000 -0.00713 -0.00664 2.91741 R15 7.90846 -0.00435 0.00000 0.27775 0.27668 8.18514 R16 2.07504 0.00001 0.00000 -0.00009 -0.00009 2.07495 R17 2.06940 -0.00211 0.00000 -0.00064 0.00050 2.06989 R18 5.69330 -0.00307 0.00000 0.04252 0.04373 5.73703 R19 2.08849 -0.00020 0.00000 -0.00056 -0.00056 2.08794 R20 2.06669 0.00095 0.00000 0.00113 0.00093 2.06762 R21 2.68938 0.00098 0.00000 0.00512 0.00543 2.69481 R22 2.67086 0.00158 0.00000 -0.00342 -0.00380 2.66706 R23 2.63893 0.00146 0.00000 0.00156 0.00184 2.64076 R24 2.67311 0.00161 0.00000 0.00062 0.00022 2.67333 R25 2.04960 0.00003 0.00000 -0.00020 -0.00020 2.04940 R26 2.74559 0.00307 0.00000 0.00324 0.00323 2.74882 R27 2.05603 -0.00010 0.00000 0.00039 0.00039 2.05642 A1 2.04182 0.00010 0.00000 -0.00169 -0.00183 2.03999 A2 2.11961 -0.00012 0.00000 0.00049 0.00054 2.12014 A3 2.11398 -0.00003 0.00000 0.00183 0.00190 2.11588 A4 2.05491 -0.00063 0.00000 -0.00013 -0.00021 2.05470 A5 2.11208 0.00021 0.00000 -0.00028 -0.00022 2.11186 A6 2.09523 0.00033 0.00000 -0.00046 -0.00043 2.09480 A7 2.05773 -0.00019 0.00000 0.00069 0.00067 2.05840 A8 2.07479 0.00047 0.00000 -0.00240 -0.00238 2.07241 A9 1.71767 -0.00172 0.00000 -0.00940 -0.00933 1.70834 A10 2.00745 -0.00046 0.00000 0.00166 0.00161 2.00906 A11 1.78586 0.00068 0.00000 0.00174 0.00184 1.78771 A12 1.71326 0.00145 0.00000 0.00797 0.00785 1.72111 A13 2.05630 -0.00048 0.00000 0.00163 0.00156 2.05786 A14 1.98399 0.00053 0.00000 -0.01438 -0.01427 1.96972 A15 1.76826 -0.00131 0.00000 -0.00540 -0.00533 1.76292 A16 2.02568 -0.00033 0.00000 0.00642 0.00642 2.03210 A17 1.78730 0.00046 0.00000 -0.00436 -0.00449 1.78281 A18 1.78031 0.00127 0.00000 0.01942 0.01935 1.79966 A19 1.95299 -0.00021 0.00000 0.02742 0.02837 1.98137 A20 1.86049 0.00066 0.00000 -0.00647 -0.00656 1.85392 A21 1.93083 -0.00126 0.00000 -0.00666 -0.00743 1.92340 A22 1.85476 -0.00047 0.00000 -0.00520 -0.00572 1.84904 A23 1.95431 0.00083 0.00000 -0.01072 -0.01088 1.94343 A24 1.90593 0.00051 0.00000 0.00142 0.00196 1.90789 A25 1.72407 -0.00103 0.00000 -0.05426 -0.05426 1.66981 A26 1.94552 -0.00021 0.00000 -0.00108 -0.00139 1.94413 A27 1.90922 0.00038 0.00000 0.00312 0.00341 1.91263 A28 1.91427 -0.00075 0.00000 0.00081 -0.00095 1.91332 A29 1.91524 0.00046 0.00000 0.00044 0.00021 1.91545 A30 1.92770 0.00030 0.00000 -0.00957 -0.00784 1.91986 A31 1.84940 -0.00018 0.00000 0.00677 0.00700 1.85640 A32 2.58439 -0.00121 0.00000 0.03909 0.03689 2.62128 A33 1.92468 -0.00085 0.00000 -0.00673 -0.00663 1.91805 A34 1.90879 0.00016 0.00000 -0.00334 -0.00319 1.90559 A35 1.92691 -0.00022 0.00000 -0.00447 -0.00450 1.92241 A36 1.91073 0.00088 0.00000 0.00934 0.00968 1.92042 A37 1.93860 0.00140 0.00000 0.00612 0.00554 1.94414 A38 1.85264 -0.00137 0.00000 -0.00061 -0.00066 1.85198 A39 0.59223 0.00055 0.00000 -0.03742 -0.03665 0.55558 A40 1.27692 -0.00274 0.00000 -0.01015 -0.01036 1.26655 A41 1.32399 -0.00286 0.00000 -0.01652 -0.01691 1.30708 A42 1.83137 0.00157 0.00000 0.00508 0.00479 1.83616 A43 1.81626 0.00175 0.00000 0.00748 0.00759 1.82385 A44 1.86764 0.00143 0.00000 0.01494 0.01518 1.88282 A45 1.72897 -0.00118 0.00000 -0.00571 -0.00564 1.72333 A46 1.82702 0.00114 0.00000 -0.00537 -0.00561 1.82141 A47 2.00116 -0.00054 0.00000 -0.00161 -0.00153 1.99963 A48 1.88167 -0.00052 0.00000 -0.00036 -0.00047 1.88120 A49 2.12526 0.00013 0.00000 0.00011 0.00006 2.12533 A50 1.94275 0.00236 0.00000 0.02522 0.02505 1.96780 A51 1.88072 0.00097 0.00000 0.00014 0.00004 1.88077 A52 1.69704 -0.00170 0.00000 -0.00541 -0.00536 1.69168 A53 1.84222 -0.00109 0.00000 -0.00166 -0.00163 1.84059 A54 1.98592 -0.00056 0.00000 -0.00970 -0.00982 1.97610 A55 2.10852 0.00052 0.00000 -0.00396 -0.00393 2.10460 D1 -0.09208 -0.00002 0.00000 -0.01112 -0.01108 -0.10315 D2 -3.01517 0.00040 0.00000 -0.00660 -0.00662 -3.02179 D3 2.91726 -0.00046 0.00000 -0.00567 -0.00567 2.91158 D4 -0.00584 -0.00004 0.00000 -0.00114 -0.00122 -0.00705 D5 3.07608 -0.00061 0.00000 -0.00053 -0.00070 3.07538 D6 -0.75157 -0.00109 0.00000 -0.00680 -0.00681 -0.75838 D7 1.14424 -0.00012 0.00000 0.00750 0.00747 1.15171 D8 0.06630 -0.00016 0.00000 -0.00586 -0.00598 0.06032 D9 2.52183 -0.00064 0.00000 -0.01213 -0.01210 2.50974 D10 -1.86555 0.00032 0.00000 0.00217 0.00219 -1.86336 D11 -3.01141 0.00049 0.00000 0.00218 0.00198 -3.00943 D12 0.70651 0.00097 0.00000 0.00172 0.00162 0.70813 D13 -1.11232 0.00018 0.00000 -0.00127 -0.00130 -1.11361 D14 -0.08612 0.00006 0.00000 -0.00228 -0.00241 -0.08853 D15 -2.65138 0.00054 0.00000 -0.00274 -0.00277 -2.65415 D16 1.81297 -0.00026 0.00000 -0.00573 -0.00568 1.80729 D17 -0.41563 -0.00097 0.00000 0.02986 0.02998 -0.38565 D18 1.70565 -0.00027 0.00000 0.03181 0.03165 1.73730 D19 -2.55613 -0.00069 0.00000 0.04218 0.04149 -2.51464 D20 -2.99688 -0.00058 0.00000 0.02967 0.02988 -2.96700 D21 -0.87559 0.00012 0.00000 0.03162 0.03155 -0.84405 D22 1.14581 -0.00030 0.00000 0.04199 0.04140 1.18721 D23 1.40572 -0.00199 0.00000 0.02291 0.02304 1.42876 D24 -2.75618 -0.00129 0.00000 0.02487 0.02471 -2.73147 D25 -0.73478 -0.00171 0.00000 0.03523 0.03456 -0.70022 D26 -3.09366 0.00076 0.00000 0.02560 0.02537 -3.06829 D27 -1.01010 0.00015 0.00000 0.02662 0.02656 -0.98354 D28 1.19538 0.00022 0.00000 0.02210 0.02202 1.21740 D29 -0.98013 0.00017 0.00000 0.02364 0.02344 -0.95669 D30 1.10343 -0.00043 0.00000 0.02465 0.02463 1.12807 D31 -2.97427 -0.00037 0.00000 0.02013 0.02009 -2.95418 D32 1.07842 0.00034 0.00000 0.02846 0.02825 1.10667 D33 -3.12120 -0.00027 0.00000 0.02947 0.02944 -3.09176 D34 -0.91572 -0.00020 0.00000 0.02495 0.02490 -0.89082 D35 -3.11805 0.00044 0.00000 0.04077 0.04058 -3.07748 D36 -1.09734 0.00015 0.00000 0.04510 0.04474 -1.05260 D37 0.97288 0.00047 0.00000 0.03935 0.03926 1.01214 D38 -0.64994 -0.00010 0.00000 0.03284 0.03273 -0.61721 D39 1.37077 -0.00039 0.00000 0.03717 0.03689 1.40766 D40 -2.84220 -0.00007 0.00000 0.03142 0.03141 -2.81079 D41 1.27680 0.00107 0.00000 0.04195 0.04191 1.31871 D42 -2.98567 0.00078 0.00000 0.04629 0.04607 -2.93960 D43 -0.91545 0.00110 0.00000 0.04054 0.04059 -0.87486 D44 -2.80307 -0.00148 0.00000 0.00371 0.00343 -2.79964 D45 -0.79099 -0.00096 0.00000 0.01538 0.01525 -0.77574 D46 1.40194 -0.00083 0.00000 0.00837 0.00830 1.41024 D47 1.34920 -0.00063 0.00000 0.00565 0.00542 1.35462 D48 -2.92190 -0.00011 0.00000 0.01732 0.01724 -2.90466 D49 -0.72897 0.00003 0.00000 0.01031 0.01029 -0.71868 D50 -0.75294 -0.00093 0.00000 -0.00709 -0.00733 -0.76027 D51 1.25915 -0.00041 0.00000 0.00457 0.00449 1.26364 D52 -2.83111 -0.00027 0.00000 -0.00243 -0.00246 -2.83357 D53 -1.42348 0.00137 0.00000 0.02465 0.02293 -1.40056 D54 2.83551 0.00096 0.00000 0.02120 0.01938 2.85488 D55 0.75581 0.00018 0.00000 0.02872 0.02650 0.78231 D56 -0.37696 0.00049 0.00000 -0.04754 -0.04750 -0.42447 D57 -2.49475 -0.00017 0.00000 -0.05106 -0.05103 -2.54578 D58 1.75581 -0.00040 0.00000 -0.05395 -0.05508 1.70073 D59 -2.56848 0.00111 0.00000 -0.07042 -0.07089 -2.63937 D60 1.59692 0.00045 0.00000 -0.07394 -0.07442 1.52250 D61 -0.43570 0.00021 0.00000 -0.07683 -0.07847 -0.51417 D62 1.66543 0.00087 0.00000 -0.05845 -0.05861 1.60683 D63 -0.45235 0.00021 0.00000 -0.06197 -0.06214 -0.51449 D64 -2.48498 -0.00002 0.00000 -0.06486 -0.06618 -2.55117 D65 -0.75388 -0.00017 0.00000 -0.03106 -0.02996 -0.78384 D66 0.80947 -0.00144 0.00000 -0.03506 -0.03475 0.77472 D67 1.05389 -0.00029 0.00000 -0.10129 -0.10184 0.95206 D68 -1.09714 0.00028 0.00000 -0.09405 -0.09424 -1.19138 D69 3.11289 -0.00033 0.00000 -0.09342 -0.09437 3.01852 D70 1.13067 -0.00071 0.00000 0.10844 0.10950 1.24016 D71 -0.27878 0.00003 0.00000 0.10194 0.10214 -0.17663 D72 2.64261 -0.00038 0.00000 0.00186 0.00153 2.64414 D73 -3.02718 0.00069 0.00000 -0.03439 -0.03394 -3.06112 D74 -1.53969 -0.00016 0.00000 -0.00056 -0.00046 -1.54015 D75 -0.92630 0.00092 0.00000 -0.03680 -0.03593 -0.96223 D76 0.50059 -0.00047 0.00000 0.00802 0.00808 0.50867 D77 1.11399 0.00060 0.00000 -0.02822 -0.02739 1.08659 D78 -1.56190 0.00035 0.00000 -0.01191 -0.01196 -1.57387 D79 2.61073 0.00075 0.00000 -0.00736 -0.00781 2.60291 D80 0.51696 -0.00060 0.00000 -0.01930 -0.01932 0.49763 D81 1.46128 -0.00026 0.00000 0.00667 0.00665 1.46794 D82 -2.68117 -0.00054 0.00000 -0.00080 -0.00112 -2.68229 D83 -0.60564 0.00046 0.00000 0.01338 0.01320 -0.59244 D84 -2.18311 -0.00172 0.00000 0.01573 0.01605 -2.16706 D85 2.20180 -0.00089 0.00000 0.01456 0.01461 2.21640 D86 -0.22614 0.00003 0.00000 0.01644 0.01657 -0.20957 D87 2.48859 0.00158 0.00000 0.01005 0.01030 2.49889 D88 0.45284 -0.00013 0.00000 -0.00194 -0.00175 0.45110 D89 -1.89846 0.00060 0.00000 0.01302 0.01299 -1.88547 D90 -0.23472 -0.00054 0.00000 -0.02211 -0.02198 -0.25670 D91 1.84272 0.00212 0.00000 0.00638 0.00635 1.84907 D92 -2.15765 0.00063 0.00000 -0.01301 -0.01293 -2.17058 D93 -2.21896 -0.00247 0.00000 -0.03639 -0.03637 -2.25533 D94 -0.14153 0.00019 0.00000 -0.00790 -0.00803 -0.14956 D95 2.14129 -0.00130 0.00000 -0.02729 -0.02731 2.11398 D96 1.69767 -0.00111 0.00000 -0.03348 -0.03342 1.66425 D97 -2.50808 0.00154 0.00000 -0.00499 -0.00508 -2.51316 D98 -0.22526 0.00006 0.00000 -0.02438 -0.02436 -0.24962 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.170456 0.001800 NO RMS Displacement 0.026276 0.001200 NO Predicted change in Energy= 1.247465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351614 0.105837 -0.078573 2 6 0 0.362975 1.473414 0.028381 3 6 0 -0.607384 2.083740 0.892064 4 6 0 -0.549062 -0.606510 0.786717 5 1 0 0.905280 -0.407181 -0.861720 6 1 0 0.934340 2.085283 -0.666945 7 1 0 -0.685685 3.169818 0.884420 8 1 0 -0.617862 -1.686786 0.672317 9 6 0 -0.542677 -0.074537 2.215153 10 1 0 -1.174619 -0.647411 2.896213 11 1 0 0.486133 -0.196028 2.583572 12 6 0 -0.916060 1.423405 2.227897 13 1 0 -0.365725 1.936128 3.027825 14 1 0 -1.979905 1.542355 2.459964 15 6 0 -4.334275 0.981651 0.779281 16 1 0 -5.031015 0.808137 -0.060495 17 1 0 -4.897404 1.208809 1.689459 18 8 0 -3.470962 2.069283 0.454769 19 8 0 -3.498798 -0.141750 0.957758 20 6 0 -2.368496 1.486525 -0.175928 21 1 0 -2.126160 1.911255 -1.143922 22 6 0 -2.446308 0.048943 0.031921 23 1 0 -2.492303 -0.631431 -0.816127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371800 0.000000 3 C 2.402897 1.435285 0.000000 4 C 1.437839 2.394362 2.692944 0.000000 5 H 1.087683 2.150120 3.401265 2.207304 0.000000 6 H 2.145683 1.088265 2.192584 3.399906 2.500232 7 H 3.375103 2.170317 1.088923 3.780062 4.286619 8 H 2.171915 3.370988 3.776939 1.088493 2.512095 9 C 2.468495 2.828132 2.532373 1.524292 3.416780 10 H 3.427261 3.884141 3.434757 2.200674 4.301831 11 H 2.682579 3.054702 3.042092 2.113957 3.477112 12 C 2.943261 2.544857 1.521766 2.516395 4.026669 13 H 3.676173 3.121181 2.154452 3.394288 4.715413 14 H 3.734131 3.377341 2.152957 3.076474 4.812336 15 C 4.843606 4.782242 3.888063 4.104894 5.663451 16 H 5.428282 5.435588 4.701387 4.775657 6.112165 17 H 5.647537 5.522751 4.450350 4.797750 6.541490 18 O 4.330318 3.903324 2.896810 3.975872 5.197837 19 O 3.995117 4.287865 3.649301 2.991021 4.772511 20 C 3.052012 2.739133 2.144478 2.935613 3.843702 21 H 3.245592 2.785999 2.545913 3.543127 3.826802 22 C 2.800681 3.149794 2.874350 2.144500 3.498541 23 H 3.029094 3.646392 3.720617 2.519110 3.405280 6 7 8 9 10 6 H 0.000000 7 H 2.491471 0.000000 8 H 4.293187 4.861706 0.000000 9 C 3.892671 3.509578 2.232788 0.000000 10 H 4.960989 4.342534 2.517140 1.091502 0.000000 11 H 3.996389 3.948315 2.663468 1.099520 1.749168 12 C 3.498881 2.215391 3.490278 1.543829 2.191296 13 H 3.919661 2.493702 4.328683 2.175896 2.710407 14 H 4.308730 2.608827 3.934234 2.177130 2.373578 15 C 5.573856 4.255741 4.576431 4.189687 4.137471 16 H 6.130607 5.035106 5.122262 5.109096 5.072725 17 H 6.350597 4.715105 5.266263 4.570227 4.331390 18 O 4.545897 3.025482 4.721817 4.033580 4.314425 19 O 5.220349 4.345741 3.281525 3.213131 3.068405 20 C 3.392393 2.605698 3.722115 3.389365 3.926458 21 H 3.102330 2.788031 4.303439 4.211196 4.875950 22 C 4.007976 3.683261 2.601168 2.899235 3.210338 23 H 4.375462 4.539297 2.615868 3.646893 3.939291 11 12 13 14 15 11 H 0.000000 12 C 2.171454 0.000000 13 H 2.338613 1.098016 0.000000 14 H 3.019702 1.095341 1.755876 0.000000 15 C 5.280031 3.738694 4.660082 2.946547 0.000000 16 H 6.199868 4.748490 5.707453 4.025054 1.104889 17 H 5.635200 4.023316 4.780830 3.035907 1.094138 18 O 5.032100 3.176266 4.034953 2.553764 1.426030 19 O 4.304172 3.276202 4.291725 2.720270 1.411349 20 C 4.312161 2.809258 3.804901 2.664966 2.243125 21 H 5.015868 3.615453 4.528049 3.625668 3.072238 22 C 3.894887 3.008840 4.106792 2.888461 2.234483 23 H 4.540772 3.996620 5.088286 3.964930 2.922366 16 17 18 19 20 16 H 0.000000 17 H 1.800203 0.000000 18 O 2.071172 2.073551 0.000000 19 O 2.070462 2.077376 2.267694 0.000000 20 C 2.750008 3.154706 1.397432 2.283442 0.000000 21 H 3.290724 4.025080 2.095060 3.242842 1.084497 22 C 2.695483 3.178143 2.304450 1.414664 1.454613 23 H 3.014696 3.930516 3.141147 2.097496 2.216060 21 22 23 21 H 0.000000 22 C 2.225603 0.000000 23 H 2.589741 1.088213 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055103 -0.138597 -1.068586 2 6 0 1.935612 1.105139 -0.502300 3 6 0 0.961332 1.274394 0.537976 4 6 0 1.282678 -1.198359 -0.478970 5 1 0 2.610483 -0.291554 -1.991197 6 1 0 2.400995 1.976209 -0.959438 7 1 0 0.774272 2.283287 0.902524 8 1 0 1.315889 -2.177580 -0.953143 9 6 0 1.319522 -1.180758 1.044775 10 1 0 0.789227 -2.017494 1.503072 11 1 0 2.375164 -1.300759 1.327906 12 6 0 0.799299 0.172596 1.575067 13 1 0 1.341465 0.445695 2.490006 14 1 0 -0.255652 0.084264 1.856218 15 6 0 -2.636517 -0.143465 0.135241 16 1 0 -3.360429 -0.102787 -0.698471 17 1 0 -3.165196 -0.301532 1.080044 18 8 0 -1.907081 1.080971 0.182579 19 8 0 -1.683641 -1.158244 -0.097467 20 6 0 -0.790680 0.874214 -0.632109 21 1 0 -0.649345 1.624480 -1.402341 22 6 0 -0.711705 -0.548426 -0.924955 23 1 0 -0.738965 -0.904472 -1.952912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9800756 0.9894032 0.9243830 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 649.6645077500 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= 0.999886 -0.013944 -0.003921 -0.004315 Ang= -1.73 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490130443 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0098 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 -0.000655500 0.000071411 -0.000136678 2 6 -0.000015792 -0.000055245 -0.000050822 3 6 -0.023836681 -0.007947425 -0.015607202 4 6 -0.027016836 0.008745837 -0.009788221 5 1 -0.000030295 -0.000050944 0.000033572 6 1 0.000030178 -0.000039012 -0.000010681 7 1 -0.000129830 -0.000004104 -0.000363659 8 1 0.000488918 -0.000098432 0.000261062 9 6 0.002052890 0.001296914 -0.000897593 10 1 -0.004463519 -0.001076195 -0.002014833 11 1 -0.000254304 0.000063085 0.000669308 12 6 -0.000225220 -0.000350563 0.001604045 13 1 0.000172455 0.000003001 -0.000127593 14 1 -0.000227364 0.002523702 -0.000260561 15 6 0.000706427 0.000870322 -0.001233066 16 1 -0.000280258 0.000450393 -0.000076019 17 1 0.003638946 -0.001396251 0.001210549 18 8 0.000238620 -0.000702328 0.000295534 19 8 0.000026873 -0.001739824 0.000431105 20 6 0.023226965 0.008179871 0.015745206 21 1 -0.000652631 0.000292778 0.000011714 22 6 0.026506634 -0.009140728 0.010441872 23 1 0.000699321 0.000103738 -0.000137041 ------------------------------------------------------------------- Cartesian Forces: Max 0.027016836 RMS 0.007216947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027342791 RMS 0.003015127 Search for a saddle point. Step number 31 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 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00226 0.00293 0.00891 0.01328 Eigenvalues --- 0.01368 0.01428 0.01590 0.01674 0.01828 Eigenvalues --- 0.02190 0.02284 0.02365 0.02552 0.02589 Eigenvalues --- 0.03229 0.03333 0.03500 0.03799 0.04242 Eigenvalues --- 0.04555 0.04967 0.05105 0.05199 0.05272 Eigenvalues --- 0.05702 0.06075 0.06572 0.07750 0.08305 Eigenvalues --- 0.08741 0.09343 0.10771 0.11733 0.11879 Eigenvalues --- 0.12344 0.15093 0.15647 0.16387 0.18641 Eigenvalues --- 0.21978 0.23522 0.24462 0.25794 0.26855 Eigenvalues --- 0.27395 0.28904 0.30344 0.30807 0.31113 Eigenvalues --- 0.32627 0.33637 0.35158 0.35167 0.36027 Eigenvalues --- 0.36118 0.38806 0.38917 0.40315 0.40506 Eigenvalues --- 0.426331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D71 D67 D68 D69 1 0.59054 0.27760 -0.23159 -0.22585 -0.22537 D70 A25 D63 D62 D64 1 0.21281 -0.13617 -0.10530 -0.10426 -0.10302 RFO step: Lambda0=2.940551673D-03 Lambda=-6.55988314D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.03215456 RMS(Int)= 0.00436695 Iteration 2 RMS(Cart)= 0.00367023 RMS(Int)= 0.00065014 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00065008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065008 Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000994 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59233 -0.00191 0.00000 -0.00098 -0.00072 2.59161 R2 2.71712 -0.00079 0.00000 0.00305 0.00322 2.72034 R3 2.05542 -0.00002 0.00000 -0.00018 -0.00018 2.05525 R4 2.71230 -0.00123 0.00000 0.00254 0.00264 2.71493 R5 2.05652 0.00000 0.00000 0.00011 0.00011 2.05663 R6 2.05777 0.00001 0.00000 -0.00006 -0.00006 2.05770 R7 2.87572 0.00084 0.00000 0.00740 0.00710 2.88282 R8 4.05248 -0.02625 0.00000 0.00000 0.00000 4.05247 R9 2.05695 0.00004 0.00000 0.00011 0.00011 2.05706 R10 2.88049 -0.00059 0.00000 -0.00396 -0.00416 2.87633 R11 4.05252 -0.02734 0.00000 0.00000 0.00000 4.05252 R12 2.06264 0.00132 0.00000 0.00772 0.00796 2.07060 R13 2.07779 -0.00002 0.00000 -0.00054 -0.00054 2.07725 R14 2.91741 0.00060 0.00000 0.00805 0.00892 2.92634 R15 8.18514 -0.00466 0.00000 0.26102 0.25954 8.44468 R16 2.07495 -0.00001 0.00000 0.00021 0.00021 2.07516 R17 2.06989 -0.00278 0.00000 0.00318 0.00362 2.07352 R18 5.73703 -0.00358 0.00000 -0.08579 -0.08539 5.65164 R19 2.08794 0.00017 0.00000 0.00066 0.00066 2.08860 R20 2.06762 0.00106 0.00000 -0.00045 0.00020 2.06782 R21 2.69481 -0.00027 0.00000 -0.00880 -0.00816 2.68665 R22 2.66706 0.00243 0.00000 0.01187 0.01231 2.67937 R23 2.64076 0.00017 0.00000 -0.00952 -0.00891 2.63185 R24 2.67333 0.00144 0.00000 0.00852 0.00837 2.68170 R25 2.04940 -0.00004 0.00000 -0.00027 -0.00027 2.04914 R26 2.74882 0.00320 0.00000 0.00119 0.00081 2.74963 R27 2.05642 0.00001 0.00000 0.00110 0.00110 2.05753 A1 2.03999 0.00033 0.00000 -0.00229 -0.00246 2.03753 A2 2.12014 -0.00015 0.00000 0.00249 0.00253 2.12267 A3 2.11588 -0.00022 0.00000 0.00127 0.00134 2.11722 A4 2.05470 -0.00075 0.00000 -0.00011 -0.00032 2.05438 A5 2.11186 0.00024 0.00000 0.00036 0.00050 2.11236 A6 2.09480 0.00043 0.00000 -0.00168 -0.00163 2.09317 A7 2.05840 -0.00026 0.00000 -0.00052 -0.00059 2.05781 A8 2.07241 0.00064 0.00000 0.00351 0.00385 2.07626 A9 1.70834 -0.00187 0.00000 -0.01378 -0.01339 1.69494 A10 2.00906 -0.00047 0.00000 0.00042 0.00033 2.00940 A11 1.78771 0.00079 0.00000 0.00343 0.00384 1.79154 A12 1.72111 0.00131 0.00000 0.00463 0.00346 1.72457 A13 2.05786 -0.00058 0.00000 -0.00135 -0.00145 2.05641 A14 1.96972 0.00062 0.00000 -0.00138 -0.00079 1.96893 A15 1.76292 -0.00149 0.00000 -0.00193 -0.00193 1.76099 A16 2.03210 -0.00036 0.00000 -0.00144 -0.00168 2.03043 A17 1.78281 0.00060 0.00000 0.00753 0.00818 1.79099 A18 1.79966 0.00136 0.00000 0.00024 -0.00083 1.79883 A19 1.98137 -0.00112 0.00000 -0.02586 -0.02669 1.95467 A20 1.85392 0.00083 0.00000 0.00721 0.00819 1.86211 A21 1.92340 -0.00102 0.00000 -0.00808 -0.00883 1.91457 A22 1.84904 -0.00019 0.00000 0.00075 0.00024 1.84928 A23 1.94343 0.00142 0.00000 0.03230 0.03387 1.97731 A24 1.90789 0.00014 0.00000 -0.00689 -0.00738 1.90051 A25 1.66981 -0.00180 0.00000 -0.07394 -0.07403 1.59578 A26 1.94413 -0.00061 0.00000 -0.00625 -0.00642 1.93771 A27 1.91263 0.00067 0.00000 0.00341 0.00408 1.91672 A28 1.91332 -0.00069 0.00000 0.00238 -0.00010 1.91322 A29 1.91545 0.00066 0.00000 -0.00132 -0.00184 1.91360 A30 1.91986 0.00050 0.00000 0.00778 0.01027 1.93013 A31 1.85640 -0.00052 0.00000 -0.00593 -0.00590 1.85050 A32 2.62128 -0.00180 0.00000 0.03417 0.03172 2.65300 A33 1.91805 -0.00085 0.00000 0.00721 0.00764 1.92569 A34 1.90559 0.00016 0.00000 0.00387 0.00426 1.90985 A35 1.92241 0.00035 0.00000 0.00683 0.00665 1.92905 A36 1.92042 0.00033 0.00000 -0.02043 -0.02037 1.90004 A37 1.94414 0.00060 0.00000 -0.00163 -0.00221 1.94194 A38 1.85198 -0.00057 0.00000 0.00393 0.00363 1.85560 A39 0.55558 0.00103 0.00000 -0.02176 -0.02205 0.53353 A40 1.26655 -0.00269 0.00000 -0.02710 -0.02796 1.23860 A41 1.30708 -0.00245 0.00000 0.00573 0.00329 1.31037 A42 1.83616 0.00106 0.00000 -0.00441 -0.00483 1.83132 A43 1.82385 0.00033 0.00000 -0.01415 -0.01410 1.80975 A44 1.88282 0.00127 0.00000 -0.00184 -0.00135 1.88147 A45 1.72333 -0.00122 0.00000 0.00411 0.00457 1.72790 A46 1.82141 0.00127 0.00000 -0.01319 -0.01421 1.80720 A47 1.99963 -0.00074 0.00000 0.00167 0.00171 2.00134 A48 1.88120 -0.00015 0.00000 0.00871 0.00882 1.89002 A49 2.12533 -0.00001 0.00000 -0.00250 -0.00265 2.12268 A50 1.96780 0.00201 0.00000 0.01529 0.01520 1.98300 A51 1.88077 0.00098 0.00000 0.00169 0.00159 1.88236 A52 1.69168 -0.00176 0.00000 -0.00002 0.00017 1.69184 A53 1.84059 -0.00098 0.00000 -0.00859 -0.00878 1.83181 A54 1.97610 -0.00037 0.00000 0.00358 0.00381 1.97991 A55 2.10460 0.00052 0.00000 -0.00851 -0.00873 2.09586 D1 -0.10315 -0.00003 0.00000 -0.01964 -0.01980 -0.12296 D2 -3.02179 0.00036 0.00000 -0.01223 -0.01242 -3.03421 D3 2.91158 -0.00040 0.00000 -0.00653 -0.00663 2.90496 D4 -0.00705 -0.00001 0.00000 0.00087 0.00076 -0.00629 D5 3.07538 -0.00048 0.00000 0.01130 0.01145 3.08683 D6 -0.75838 -0.00102 0.00000 0.00523 0.00565 -0.75273 D7 1.15171 -0.00002 0.00000 0.00402 0.00343 1.15514 D8 0.06032 -0.00012 0.00000 -0.00187 -0.00178 0.05854 D9 2.50974 -0.00066 0.00000 -0.00794 -0.00758 2.50216 D10 -1.86336 0.00034 0.00000 -0.00914 -0.00979 -1.87315 D11 -3.00943 0.00050 0.00000 0.00470 0.00443 -3.00500 D12 0.70813 0.00082 0.00000 -0.00163 -0.00225 0.70588 D13 -1.11361 0.00022 0.00000 0.00022 0.00068 -1.11293 D14 -0.08853 0.00009 0.00000 -0.00236 -0.00259 -0.09111 D15 -2.65415 0.00041 0.00000 -0.00869 -0.00928 -2.66343 D16 1.80729 -0.00019 0.00000 -0.00684 -0.00634 1.80095 D17 -0.38565 -0.00093 0.00000 0.03530 0.03588 -0.34977 D18 1.73730 -0.00004 0.00000 0.03183 0.03209 1.76939 D19 -2.51464 -0.00068 0.00000 0.02800 0.02726 -2.48737 D20 -2.96700 -0.00068 0.00000 0.02947 0.02971 -2.93728 D21 -0.84405 0.00021 0.00000 0.02601 0.02592 -0.81812 D22 1.18721 -0.00043 0.00000 0.02217 0.02109 1.20829 D23 1.42876 -0.00215 0.00000 0.02289 0.02331 1.45207 D24 -2.73147 -0.00126 0.00000 0.01942 0.01952 -2.71195 D25 -0.70022 -0.00190 0.00000 0.01559 0.01469 -0.68553 D26 -3.06829 0.00105 0.00000 0.05137 0.05085 -3.01744 D27 -0.98354 0.00013 0.00000 0.05444 0.05436 -0.92918 D28 1.21740 0.00007 0.00000 0.04848 0.04808 1.26549 D29 -0.95669 0.00037 0.00000 0.04713 0.04680 -0.90988 D30 1.12807 -0.00055 0.00000 0.05021 0.05031 1.17838 D31 -2.95418 -0.00060 0.00000 0.04425 0.04403 -2.91015 D32 1.10667 0.00053 0.00000 0.05011 0.04944 1.15612 D33 -3.09176 -0.00039 0.00000 0.05319 0.05295 -3.03881 D34 -0.89082 -0.00044 0.00000 0.04723 0.04667 -0.84414 D35 -3.07748 0.00054 0.00000 0.04604 0.04650 -3.03098 D36 -1.05260 0.00022 0.00000 0.03760 0.03761 -1.01499 D37 1.01214 0.00033 0.00000 0.02927 0.02884 1.04098 D38 -0.61721 -0.00010 0.00000 0.04010 0.04088 -0.57633 D39 1.40766 -0.00042 0.00000 0.03166 0.03200 1.43965 D40 -2.81079 -0.00031 0.00000 0.02334 0.02322 -2.78756 D41 1.31871 0.00131 0.00000 0.04866 0.04945 1.36816 D42 -2.93960 0.00099 0.00000 0.04022 0.04056 -2.89904 D43 -0.87486 0.00110 0.00000 0.03189 0.03179 -0.84307 D44 -2.79964 -0.00166 0.00000 0.04642 0.04701 -2.75263 D45 -0.77574 -0.00112 0.00000 0.04556 0.04586 -0.72988 D46 1.41024 -0.00101 0.00000 0.03669 0.03680 1.44704 D47 1.35462 -0.00069 0.00000 0.04586 0.04633 1.40095 D48 -2.90466 -0.00015 0.00000 0.04501 0.04518 -2.85948 D49 -0.71868 -0.00004 0.00000 0.03614 0.03611 -0.68257 D50 -0.76027 -0.00107 0.00000 0.04432 0.04520 -0.71507 D51 1.26364 -0.00053 0.00000 0.04346 0.04404 1.30767 D52 -2.83357 -0.00042 0.00000 0.03459 0.03498 -2.79860 D53 -1.40056 0.00098 0.00000 -0.03407 -0.03200 -1.43255 D54 2.85488 0.00069 0.00000 -0.02952 -0.02803 2.82685 D55 0.78231 -0.00013 0.00000 -0.03914 -0.03801 0.74430 D56 -0.42447 0.00053 0.00000 -0.04407 -0.04400 -0.46846 D57 -2.54578 -0.00037 0.00000 -0.04334 -0.04367 -2.58945 D58 1.70073 -0.00042 0.00000 -0.03991 -0.04141 1.65931 D59 -2.63937 0.00172 0.00000 -0.02830 -0.02748 -2.66685 D60 1.52250 0.00082 0.00000 -0.02757 -0.02715 1.49535 D61 -0.51417 0.00077 0.00000 -0.02414 -0.02490 -0.53908 D62 1.60683 0.00103 0.00000 -0.04401 -0.04339 1.56343 D63 -0.51449 0.00014 0.00000 -0.04328 -0.04306 -0.55755 D64 -2.55117 0.00008 0.00000 -0.03985 -0.04081 -2.59198 D65 -0.78384 0.00026 0.00000 0.02019 0.02012 -0.76372 D66 0.77472 -0.00043 0.00000 0.08114 0.08085 0.85557 D67 0.95206 -0.00053 0.00000 -0.13278 -0.13303 0.81903 D68 -1.19138 0.00037 0.00000 -0.13166 -0.13170 -1.32308 D69 3.01852 -0.00039 0.00000 -0.13083 -0.13156 2.88696 D70 1.24016 -0.00100 0.00000 0.11354 0.11432 1.35448 D71 -0.17663 0.00023 0.00000 0.17353 0.17443 -0.00221 D72 2.64414 -0.00044 0.00000 -0.03464 -0.03384 2.61030 D73 -3.06112 0.00107 0.00000 -0.05802 -0.05822 -3.11934 D74 -1.54015 -0.00057 0.00000 -0.03820 -0.03665 -1.57681 D75 -0.96223 0.00094 0.00000 -0.06158 -0.06103 -1.02326 D76 0.50867 -0.00071 0.00000 -0.04721 -0.04614 0.46254 D77 1.08659 0.00081 0.00000 -0.07059 -0.07052 1.01608 D78 -1.57387 0.00025 0.00000 -0.00928 -0.00934 -1.58321 D79 2.60291 0.00099 0.00000 -0.00792 -0.00878 2.59413 D80 0.49763 0.00043 0.00000 0.00296 0.00281 0.50045 D81 1.46794 -0.00043 0.00000 -0.01349 -0.01317 1.45476 D82 -2.68229 -0.00086 0.00000 -0.00069 -0.00029 -2.68258 D83 -0.59244 -0.00048 0.00000 -0.02389 -0.02387 -0.61631 D84 -2.16706 -0.00239 0.00000 0.03201 0.03308 -2.13398 D85 2.21640 -0.00131 0.00000 0.02731 0.02751 2.24391 D86 -0.20957 -0.00039 0.00000 0.02008 0.02023 -0.18934 D87 2.49889 0.00183 0.00000 0.03666 0.03613 2.53501 D88 0.45110 0.00018 0.00000 0.03182 0.03163 0.48273 D89 -1.88547 0.00062 0.00000 0.04785 0.04783 -1.83764 D90 -0.25670 -0.00042 0.00000 -0.05407 -0.05390 -0.31060 D91 1.84907 0.00191 0.00000 -0.03995 -0.04006 1.80902 D92 -2.17058 0.00083 0.00000 -0.05061 -0.05049 -2.22107 D93 -2.25533 -0.00239 0.00000 -0.04952 -0.04940 -2.30473 D94 -0.14956 -0.00006 0.00000 -0.03540 -0.03556 -0.18512 D95 2.11398 -0.00114 0.00000 -0.04605 -0.04599 2.06799 D96 1.66425 -0.00103 0.00000 -0.06000 -0.05998 1.60427 D97 -2.51316 0.00130 0.00000 -0.04588 -0.04614 -2.55930 D98 -0.24962 0.00023 0.00000 -0.05654 -0.05657 -0.30620 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.189748 0.001800 NO RMS Displacement 0.034654 0.001200 NO Predicted change in Energy= 1.264409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344272 0.116132 -0.089642 2 6 0 0.350512 1.481894 0.034647 3 6 0 -0.624271 2.077837 0.905681 4 6 0 -0.538680 -0.609900 0.785318 5 1 0 0.894960 -0.386922 -0.881178 6 1 0 0.914903 2.105497 -0.656028 7 1 0 -0.709229 3.163404 0.908395 8 1 0 -0.596547 -1.690373 0.666290 9 6 0 -0.512666 -0.088531 2.215091 10 1 0 -1.101832 -0.717292 2.891951 11 1 0 0.528105 -0.165524 2.560325 12 6 0 -0.938912 1.400059 2.235657 13 1 0 -0.420104 1.921333 3.051126 14 1 0 -2.010885 1.491524 2.451265 15 6 0 -4.331119 1.019601 0.762996 16 1 0 -5.025978 0.801534 -0.068372 17 1 0 -4.888917 1.309219 1.658737 18 8 0 -3.470376 2.088539 0.391829 19 8 0 -3.493954 -0.096202 1.016905 20 6 0 -2.365156 1.473347 -0.190992 21 1 0 -2.093890 1.860616 -1.166833 22 6 0 -2.450192 0.043651 0.065680 23 1 0 -2.524402 -0.656494 -0.764843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371420 0.000000 3 C 2.403546 1.436681 0.000000 4 C 1.439542 2.393694 2.691792 0.000000 5 H 1.087589 2.151193 3.402347 2.209582 0.000000 6 H 2.145690 1.088324 2.192888 3.400553 2.502647 7 H 3.375175 2.171166 1.088889 3.779160 4.287284 8 H 2.172564 3.370337 3.775909 1.088549 2.513610 9 C 2.467392 2.822348 2.533804 1.522088 3.414283 10 H 3.416973 3.887146 3.462092 2.183249 4.281685 11 H 2.671226 3.020691 3.016370 2.118053 3.468075 12 C 2.949923 2.552207 1.525523 2.510698 4.033739 13 H 3.702357 3.144217 2.160813 3.399277 4.745571 14 H 3.727556 3.378806 2.157612 3.059207 4.803922 15 C 4.837616 4.760449 3.857583 4.127756 5.656281 16 H 5.413854 5.420346 4.685377 4.780876 6.093487 17 H 5.645047 5.488087 4.398303 4.834298 6.540741 18 O 4.321312 3.885200 2.892139 4.003903 5.177316 19 O 4.000189 4.270262 3.601930 3.008515 4.790595 20 C 3.032046 2.725039 2.144477 2.937535 3.816452 21 H 3.185624 2.749925 2.549956 3.511840 3.750500 22 C 2.799716 3.148564 2.859634 2.144501 3.503138 23 H 3.046660 3.671106 3.725281 2.519576 3.431944 6 7 8 9 10 6 H 0.000000 7 H 2.490861 0.000000 8 H 4.294372 4.861118 0.000000 9 C 3.885233 3.510153 2.229735 0.000000 10 H 4.962208 4.375892 2.481082 1.095717 0.000000 11 H 3.956270 3.916839 2.679062 1.099235 1.752460 12 C 3.506582 2.218956 3.482944 1.548551 2.222709 13 H 3.944508 2.493518 4.331627 2.178779 2.729914 14 H 4.311898 2.621056 3.912922 2.190209 2.428878 15 C 5.541980 4.211308 4.615230 4.232862 4.239993 16 H 6.110624 5.016655 5.135094 5.135796 5.144829 17 H 6.298930 4.633660 5.329817 4.627614 4.468733 18 O 4.508765 3.007674 4.755460 4.100240 4.442217 19 O 5.204249 4.288531 3.325550 3.213065 3.102224 20 C 3.372634 2.609030 3.724518 3.414735 3.987408 21 H 3.061654 2.814447 4.267541 4.211514 4.909533 22 C 4.011974 3.670692 2.608366 2.896800 3.222564 23 H 4.412398 4.548208 2.614130 3.640010 3.924225 11 12 13 14 15 11 H 0.000000 12 C 2.169931 0.000000 13 H 2.344133 1.098125 0.000000 14 H 3.033838 1.097259 1.753611 0.000000 15 C 5.314788 3.717600 4.620032 2.907998 0.000000 16 H 6.220377 4.729787 5.674442 3.989416 1.105239 17 H 5.686111 3.992947 4.720564 2.990720 1.094244 18 O 5.076516 3.206558 4.050182 2.593803 1.421714 19 O 4.308585 3.201935 4.202030 2.603412 1.417862 20 C 4.315855 2.815701 3.807263 2.665963 2.231813 21 H 4.987164 3.622572 4.538328 3.637822 3.071927 22 C 3.890663 2.971971 4.069378 2.824950 2.230833 23 H 4.540440 3.968147 5.063090 3.901414 2.899623 16 17 18 19 20 16 H 0.000000 17 H 1.805390 0.000000 18 O 2.070765 2.055396 0.000000 19 O 2.081070 2.081605 2.272524 0.000000 20 C 2.747061 3.133338 1.392714 2.279624 0.000000 21 H 3.305361 4.012488 2.091910 3.249312 1.084356 22 C 2.688313 3.175984 2.308401 1.419094 1.455040 23 H 2.978053 3.915188 3.125374 2.104421 2.211534 21 22 23 21 H 0.000000 22 C 2.224276 0.000000 23 H 2.585107 1.088797 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049919 -0.008375 -1.080310 2 6 0 1.903454 1.175491 -0.403698 3 6 0 0.923295 1.228476 0.645364 4 6 0 1.316494 -1.138866 -0.573991 5 1 0 2.603986 -0.066527 -2.014375 6 1 0 2.345070 2.095766 -0.781213 7 1 0 0.711604 2.196616 1.096554 8 1 0 1.378582 -2.074073 -1.127592 9 6 0 1.372751 -1.247297 0.943187 10 1 0 0.906304 -2.169911 1.306239 11 1 0 2.435357 -1.318519 1.215428 12 6 0 0.776595 0.032016 1.580341 13 1 0 1.281773 0.239773 2.532974 14 1 0 -0.282625 -0.116490 1.825241 15 6 0 -2.634826 -0.164562 0.116062 16 1 0 -3.351148 -0.115473 -0.724192 17 1 0 -3.164146 -0.342638 1.057060 18 8 0 -1.931393 1.067334 0.210329 19 8 0 -1.657678 -1.164123 -0.121411 20 6 0 -0.801206 0.896896 -0.585461 21 1 0 -0.640586 1.680775 -1.317282 22 6 0 -0.700849 -0.510553 -0.940649 23 1 0 -0.745367 -0.814341 -1.985259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836518 0.9911945 0.9242304 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 649.8914211606 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= 1.08D-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= 0.999297 -0.036657 0.000447 -0.007796 Ang= -4.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488388375 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0098 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 -0.000324907 -0.000212795 0.000638767 2 6 -0.000258616 0.000069763 0.000237955 3 6 -0.023156306 -0.009010256 -0.015520139 4 6 -0.025556345 0.009316955 -0.011287955 5 1 -0.000020097 -0.000013514 0.000000682 6 1 -0.000057940 -0.000038176 -0.000056552 7 1 -0.000265327 -0.000046107 -0.000306492 8 1 0.000058822 -0.000004379 -0.000149909 9 6 -0.001015175 0.001363632 -0.000422967 10 1 -0.003923844 0.003599840 -0.001398822 11 1 -0.000088908 -0.000379929 0.000379650 12 6 -0.000604941 -0.001848503 0.002519675 13 1 0.000770334 0.000039670 -0.000604600 14 1 0.001219773 0.001283817 -0.000508736 15 6 -0.000448063 -0.000861442 0.004040739 16 1 0.000420749 -0.000141405 0.000282545 17 1 0.002072122 -0.003243609 0.000923614 18 8 0.001118495 -0.000801741 -0.000748446 19 8 -0.002162453 0.001313848 -0.003369682 20 6 0.026294870 0.008548795 0.014779028 21 1 -0.000503829 0.000483469 0.000036865 22 6 0.026068060 -0.009042442 0.010243081 23 1 0.000363526 -0.000375491 0.000291699 ------------------------------------------------------------------- Cartesian Forces: Max 0.026294870 RMS 0.007301084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026740648 RMS 0.003029684 Search for a saddle point. Step number 32 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 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00053 0.00231 0.00287 0.00970 0.01330 Eigenvalues --- 0.01362 0.01417 0.01583 0.01661 0.01862 Eigenvalues --- 0.02184 0.02286 0.02345 0.02564 0.02611 Eigenvalues --- 0.03204 0.03357 0.03471 0.03790 0.04235 Eigenvalues --- 0.04548 0.04943 0.05103 0.05206 0.05272 Eigenvalues --- 0.05681 0.06075 0.06536 0.07705 0.08266 Eigenvalues --- 0.08757 0.09322 0.10731 0.11718 0.11830 Eigenvalues --- 0.12298 0.14937 0.15648 0.16416 0.18389 Eigenvalues --- 0.21861 0.23476 0.24276 0.25684 0.26706 Eigenvalues --- 0.27330 0.28792 0.30336 0.30788 0.31082 Eigenvalues --- 0.32566 0.33608 0.35158 0.35166 0.36026 Eigenvalues --- 0.36117 0.38805 0.38915 0.40268 0.40473 Eigenvalues --- 0.425711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D71 D67 D70 D68 1 0.47534 0.33945 -0.30398 0.30000 -0.29649 D69 D59 D61 D60 D75 1 -0.29295 -0.10797 -0.10471 -0.10235 -0.09802 RFO step: Lambda0=2.678862567D-03 Lambda=-1.12148349D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.03689205 RMS(Int)= 0.01653161 Iteration 2 RMS(Cart)= 0.00719555 RMS(Int)= 0.00163643 Iteration 3 RMS(Cart)= 0.00019510 RMS(Int)= 0.00162107 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00162107 Iteration 1 RMS(Cart)= 0.00012886 RMS(Int)= 0.00006268 Iteration 2 RMS(Cart)= 0.00003560 RMS(Int)= 0.00006904 Iteration 3 RMS(Cart)= 0.00001201 RMS(Int)= 0.00007366 Iteration 4 RMS(Cart)= 0.00000416 RMS(Int)= 0.00007549 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00007615 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00007638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59161 -0.00205 0.00000 0.00375 0.00483 2.59644 R2 2.72034 -0.00127 0.00000 0.00438 0.00507 2.72541 R3 2.05525 0.00000 0.00000 -0.00015 -0.00015 2.05510 R4 2.71493 -0.00164 0.00000 0.00115 0.00140 2.71633 R5 2.05663 -0.00002 0.00000 0.00005 0.00005 2.05668 R6 2.05770 -0.00003 0.00000 -0.00021 -0.00021 2.05749 R7 2.88282 0.00036 0.00000 -0.00424 -0.00486 2.87796 R8 4.05247 -0.02674 0.00000 0.00000 0.00000 4.05247 R9 2.05706 0.00002 0.00000 -0.00066 -0.00066 2.05640 R10 2.87633 0.00095 0.00000 0.00548 0.00580 2.88213 R11 4.05252 -0.02669 0.00000 0.00000 0.00000 4.05252 R12 2.07060 -0.00078 0.00000 -0.01750 -0.01756 2.05305 R13 2.07725 0.00006 0.00000 0.00074 0.00074 2.07799 R14 2.92634 -0.00238 0.00000 -0.02270 -0.02254 2.90380 R15 8.44468 -0.00624 0.00000 0.23769 0.23550 8.68018 R16 2.07516 -0.00007 0.00000 0.00043 0.00043 2.07558 R17 2.07352 -0.00290 0.00000 -0.00053 0.00109 2.07461 R18 5.65164 -0.00201 0.00000 0.04695 0.04961 5.70125 R19 2.08860 -0.00045 0.00000 -0.00139 -0.00139 2.08721 R20 2.06782 0.00114 0.00000 0.00351 0.00457 2.07239 R21 2.68665 0.00227 0.00000 0.01648 0.01594 2.70259 R22 2.67937 -0.00052 0.00000 -0.01893 -0.01798 2.66140 R23 2.63185 0.00160 0.00000 -0.00116 -0.00133 2.63052 R24 2.68170 0.00176 0.00000 0.00126 0.00190 2.68360 R25 2.04914 0.00001 0.00000 -0.00135 -0.00135 2.04779 R26 2.74963 0.00246 0.00000 -0.00335 -0.00466 2.74497 R27 2.05753 -0.00001 0.00000 0.00071 0.00072 2.05824 A1 2.03753 0.00005 0.00000 -0.00221 -0.00232 2.03522 A2 2.12267 -0.00005 0.00000 0.00042 0.00041 2.12308 A3 2.11722 -0.00006 0.00000 0.00189 0.00198 2.11920 A4 2.05438 -0.00088 0.00000 -0.00365 -0.00451 2.04987 A5 2.11236 0.00029 0.00000 -0.00085 -0.00057 2.11179 A6 2.09317 0.00050 0.00000 0.00208 0.00243 2.09560 A7 2.05781 -0.00017 0.00000 0.00746 0.00762 2.06544 A8 2.07626 0.00071 0.00000 -0.01270 -0.01297 2.06329 A9 1.69494 -0.00183 0.00000 -0.02134 -0.02004 1.67490 A10 2.00940 -0.00068 0.00000 0.00134 0.00184 2.01123 A11 1.79154 0.00065 0.00000 -0.00273 -0.00328 1.78826 A12 1.72457 0.00152 0.00000 0.03124 0.02972 1.75429 A13 2.05641 -0.00059 0.00000 -0.00041 -0.00009 2.05632 A14 1.96893 0.00034 0.00000 -0.02077 -0.02068 1.94825 A15 1.76099 -0.00090 0.00000 0.00654 0.00695 1.76794 A16 2.03043 -0.00005 0.00000 0.01429 0.01389 2.04431 A17 1.79099 0.00025 0.00000 -0.01380 -0.01365 1.77734 A18 1.79883 0.00109 0.00000 0.01761 0.01708 1.81592 A19 1.95467 0.00032 0.00000 0.06034 0.06197 2.01665 A20 1.86211 0.00042 0.00000 -0.01098 -0.01079 1.85132 A21 1.91457 -0.00102 0.00000 -0.00532 -0.00711 1.90746 A22 1.84928 -0.00047 0.00000 -0.00551 -0.00688 1.84240 A23 1.97731 0.00035 0.00000 -0.04582 -0.04617 1.93114 A24 1.90051 0.00046 0.00000 0.00803 0.00964 1.91015 A25 1.59578 -0.00062 0.00000 -0.04046 -0.04177 1.55401 A26 1.93771 -0.00026 0.00000 0.00479 0.00594 1.94365 A27 1.91672 0.00003 0.00000 -0.01400 -0.01504 1.90168 A28 1.91322 -0.00030 0.00000 0.03446 0.03312 1.94634 A29 1.91360 0.00067 0.00000 0.00438 0.00491 1.91851 A30 1.93013 -0.00006 0.00000 -0.04787 -0.05010 1.88003 A31 1.85050 -0.00007 0.00000 0.01872 0.02175 1.87225 A32 2.65300 -0.00102 0.00000 -0.00675 -0.02113 2.63187 A33 1.92569 -0.00100 0.00000 -0.01231 -0.01151 1.91418 A34 1.90985 0.00032 0.00000 -0.00725 -0.00698 1.90288 A35 1.92905 -0.00062 0.00000 -0.00756 -0.00734 1.92171 A36 1.90004 0.00140 0.00000 0.00890 0.00841 1.90845 A37 1.94194 0.00220 0.00000 0.01883 0.01871 1.96065 A38 1.85560 -0.00231 0.00000 -0.00020 -0.00118 1.85443 A39 0.53353 0.00016 0.00000 -0.06590 -0.06715 0.46638 A40 1.23860 -0.00274 0.00000 -0.00546 -0.00532 1.23327 A41 1.31037 -0.00315 0.00000 0.01423 0.01037 1.32074 A42 1.83132 0.00225 0.00000 0.01813 0.01654 1.84786 A43 1.80975 0.00281 0.00000 0.02224 0.02169 1.83144 A44 1.88147 0.00103 0.00000 0.01810 0.01778 1.89925 A45 1.72790 -0.00121 0.00000 -0.01526 -0.01449 1.71341 A46 1.80720 0.00178 0.00000 -0.00067 -0.00198 1.80522 A47 2.00134 -0.00012 0.00000 0.00024 0.00045 2.00179 A48 1.89002 -0.00117 0.00000 -0.00097 -0.00103 1.88899 A49 2.12268 0.00020 0.00000 0.00056 0.00098 2.12366 A50 1.98300 0.00264 0.00000 0.03882 0.03844 2.02144 A51 1.88236 0.00016 0.00000 -0.01519 -0.01522 1.86714 A52 1.69184 -0.00158 0.00000 -0.01257 -0.01169 1.68016 A53 1.83181 -0.00109 0.00000 -0.00351 -0.00398 1.82783 A54 1.97991 -0.00069 0.00000 -0.01607 -0.01535 1.96457 A55 2.09586 0.00099 0.00000 0.01290 0.01240 2.10827 D1 -0.12296 0.00020 0.00000 -0.00633 -0.00671 -0.12966 D2 -3.03421 0.00059 0.00000 0.00521 0.00551 -3.02870 D3 2.90496 -0.00031 0.00000 -0.00521 -0.00591 2.89905 D4 -0.00629 0.00008 0.00000 0.00634 0.00630 0.00001 D5 3.08683 -0.00062 0.00000 -0.01225 -0.01263 3.07420 D6 -0.75273 -0.00101 0.00000 -0.01580 -0.01620 -0.76893 D7 1.15514 -0.00011 0.00000 0.00033 -0.00062 1.15452 D8 0.05854 -0.00011 0.00000 -0.01327 -0.01332 0.04522 D9 2.50216 -0.00050 0.00000 -0.01682 -0.01689 2.48528 D10 -1.87315 0.00040 0.00000 -0.00068 -0.00130 -1.87445 D11 -3.00500 0.00054 0.00000 0.01161 0.01264 -2.99236 D12 0.70588 0.00101 0.00000 0.01833 0.01846 0.72434 D13 -1.11293 0.00015 0.00000 -0.00208 -0.00097 -1.11390 D14 -0.09111 0.00012 0.00000 -0.00019 0.00014 -0.09097 D15 -2.66343 0.00060 0.00000 0.00652 0.00597 -2.65746 D16 1.80095 -0.00027 0.00000 -0.01389 -0.01346 1.78749 D17 -0.34977 -0.00100 0.00000 -0.00170 -0.00145 -0.35122 D18 1.76939 -0.00031 0.00000 -0.00244 -0.00152 1.76788 D19 -2.48737 -0.00056 0.00000 0.03199 0.03542 -2.45195 D20 -2.93728 -0.00068 0.00000 0.00273 0.00217 -2.93512 D21 -0.81812 0.00001 0.00000 0.00200 0.00210 -0.81602 D22 1.20829 -0.00023 0.00000 0.03643 0.03904 1.24734 D23 1.45207 -0.00204 0.00000 -0.01163 -0.01117 1.44090 D24 -2.71195 -0.00135 0.00000 -0.01237 -0.01123 -2.72318 D25 -0.68553 -0.00160 0.00000 0.02206 0.02571 -0.65983 D26 -3.01744 0.00043 0.00000 0.06551 0.06499 -2.95245 D27 -0.92918 0.00011 0.00000 0.06537 0.06516 -0.86401 D28 1.26549 0.00050 0.00000 0.05946 0.05968 1.32517 D29 -0.90988 -0.00018 0.00000 0.06552 0.06562 -0.84426 D30 1.17838 -0.00050 0.00000 0.06537 0.06580 1.24418 D31 -2.91015 -0.00012 0.00000 0.05946 0.06032 -2.84983 D32 1.15612 -0.00020 0.00000 0.07672 0.07687 1.23299 D33 -3.03881 -0.00051 0.00000 0.07658 0.07705 -2.96176 D34 -0.84414 -0.00013 0.00000 0.07067 0.07157 -0.77258 D35 -3.03098 0.00054 0.00000 0.01406 0.01361 -3.01737 D36 -1.01499 0.00039 0.00000 0.03265 0.03200 -0.98299 D37 1.04098 0.00062 0.00000 0.03318 0.03370 1.07468 D38 -0.57633 -0.00008 0.00000 0.00461 0.00427 -0.57207 D39 1.43965 -0.00023 0.00000 0.02319 0.02265 1.46231 D40 -2.78756 0.00001 0.00000 0.02373 0.02435 -2.76321 D41 1.36816 0.00088 0.00000 0.00533 0.00496 1.37312 D42 -2.89904 0.00073 0.00000 0.02392 0.02335 -2.87569 D43 -0.84307 0.00096 0.00000 0.02446 0.02505 -0.81802 D44 -2.75263 -0.00140 0.00000 0.04239 0.04369 -2.70894 D45 -0.72988 -0.00113 0.00000 0.05045 0.05070 -0.67918 D46 1.44704 -0.00072 0.00000 0.05319 0.05358 1.50061 D47 1.40095 -0.00050 0.00000 0.04539 0.04616 1.44712 D48 -2.85948 -0.00023 0.00000 0.05344 0.05318 -2.80631 D49 -0.68257 0.00018 0.00000 0.05619 0.05605 -0.62652 D50 -0.71507 -0.00099 0.00000 0.02817 0.02962 -0.68546 D51 1.30767 -0.00072 0.00000 0.03622 0.03663 1.34431 D52 -2.79860 -0.00030 0.00000 0.03896 0.03950 -2.75909 D53 -1.43255 0.00151 0.00000 0.02743 0.02416 -1.40839 D54 2.82685 0.00113 0.00000 0.01274 0.00854 2.83539 D55 0.74430 0.00067 0.00000 0.03259 0.02625 0.77055 D56 -0.46846 0.00049 0.00000 -0.02486 -0.02554 -0.49400 D57 -2.58945 0.00018 0.00000 -0.01335 -0.01382 -2.60327 D58 1.65931 -0.00010 0.00000 -0.01070 -0.01397 1.64535 D59 -2.66685 0.00061 0.00000 -0.06600 -0.06682 -2.73368 D60 1.49535 0.00029 0.00000 -0.05449 -0.05510 1.44025 D61 -0.53908 0.00001 0.00000 -0.05184 -0.05525 -0.59433 D62 1.56343 0.00068 0.00000 -0.03645 -0.03702 1.52641 D63 -0.55755 0.00036 0.00000 -0.02494 -0.02530 -0.58285 D64 -2.59198 0.00008 0.00000 -0.02228 -0.02545 -2.61743 D65 -0.76372 -0.00042 0.00000 -0.08017 -0.07824 -0.84196 D66 0.85557 -0.00215 0.00000 -0.01400 -0.01260 0.84297 D67 0.81903 -0.00034 0.00000 -0.29251 -0.29185 0.52718 D68 -1.32308 0.00022 0.00000 -0.28999 -0.28744 -1.61052 D69 2.88696 -0.00050 0.00000 -0.28063 -0.27886 2.60810 D70 1.35448 -0.00035 0.00000 0.28451 0.28393 1.63841 D71 -0.00221 -0.00026 0.00000 0.32539 0.32535 0.32314 D72 2.61030 -0.00012 0.00000 -0.00908 -0.00848 2.60182 D73 -3.11934 0.00062 0.00000 -0.08236 -0.08282 3.08103 D74 -1.57681 0.00054 0.00000 -0.01992 -0.01883 -1.59563 D75 -1.02326 0.00128 0.00000 -0.09320 -0.09317 -1.11643 D76 0.46254 -0.00015 0.00000 -0.00383 -0.00384 0.45869 D77 1.01608 0.00059 0.00000 -0.07711 -0.07818 0.93790 D78 -1.58321 0.00083 0.00000 -0.06822 -0.06846 -1.65166 D79 2.59413 0.00100 0.00000 -0.05424 -0.05530 2.53883 D80 0.50045 -0.00105 0.00000 -0.08119 -0.08149 0.41896 D81 1.45476 -0.00050 0.00000 0.03868 0.03906 1.49383 D82 -2.68258 -0.00068 0.00000 0.03073 0.03211 -2.65048 D83 -0.61631 0.00081 0.00000 0.05153 0.05195 -0.56435 D84 -2.13398 -0.00158 0.00000 0.06961 0.07127 -2.06271 D85 2.24391 -0.00068 0.00000 0.07712 0.07795 2.32186 D86 -0.18934 0.00042 0.00000 0.07708 0.07711 -0.11223 D87 2.53501 0.00116 0.00000 0.00141 -0.00005 2.53497 D88 0.48273 0.00026 0.00000 0.00149 0.00050 0.48323 D89 -1.83764 0.00038 0.00000 -0.00041 -0.00101 -1.83865 D90 -0.31060 -0.00087 0.00000 -0.06068 -0.06035 -0.37095 D91 1.80902 0.00170 0.00000 -0.02500 -0.02545 1.78357 D92 -2.22107 0.00049 0.00000 -0.04059 -0.04095 -2.26202 D93 -2.30473 -0.00240 0.00000 -0.08044 -0.07912 -2.38385 D94 -0.18512 0.00018 0.00000 -0.04475 -0.04422 -0.22934 D95 2.06799 -0.00104 0.00000 -0.06035 -0.05972 2.00826 D96 1.60427 -0.00098 0.00000 -0.08026 -0.07967 1.52460 D97 -2.55930 0.00159 0.00000 -0.04457 -0.04477 -2.60408 D98 -0.30620 0.00037 0.00000 -0.06017 -0.06028 -0.36648 Item Value Threshold Converged? Maximum Force 0.004068 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.211038 0.001800 NO RMS Displacement 0.041189 0.001200 NO Predicted change in Energy= 1.562679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338572 0.131444 -0.089835 2 6 0 0.337193 1.497943 0.053293 3 6 0 -0.647785 2.071428 0.929144 4 6 0 -0.541394 -0.610018 0.779591 5 1 0 0.891213 -0.358023 -0.888389 6 1 0 0.892925 2.133952 -0.633117 7 1 0 -0.756357 3.154648 0.946032 8 1 0 -0.604000 -1.687388 0.639829 9 6 0 -0.476769 -0.097435 2.214576 10 1 0 -1.021996 -0.685854 2.947252 11 1 0 0.579735 -0.160155 2.512975 12 6 0 -0.932212 1.369701 2.250532 13 1 0 -0.411895 1.903441 3.057233 14 1 0 -2.003525 1.381193 2.490115 15 6 0 -4.349995 1.054362 0.742389 16 1 0 -5.066630 0.800190 -0.058707 17 1 0 -4.894691 1.402536 1.628247 18 8 0 -3.483394 2.093915 0.280152 19 8 0 -3.524324 -0.051723 1.022197 20 6 0 -2.351799 1.453436 -0.216807 21 1 0 -2.021260 1.806054 -1.186698 22 6 0 -2.463546 0.036360 0.082156 23 1 0 -2.552424 -0.697060 -0.718155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373975 0.000000 3 C 2.403072 1.437421 0.000000 4 C 1.442223 2.396440 2.687720 0.000000 5 H 1.087510 2.153674 3.402083 2.213147 0.000000 6 H 2.147673 1.088349 2.195075 3.403290 2.505016 7 H 3.378113 2.176581 1.088779 3.774470 4.291671 8 H 2.174626 3.372862 3.770188 1.088199 2.517602 9 C 2.455092 2.806940 2.526965 1.525156 3.401128 10 H 3.426808 3.871868 3.437354 2.221595 4.298835 11 H 2.630173 2.976265 2.999215 2.112801 3.421322 12 C 2.936918 2.540805 1.522953 2.497137 4.020290 13 H 3.688795 3.122374 2.147703 3.394393 4.730776 14 H 3.701814 3.380931 2.179699 3.004770 4.776889 15 C 4.850467 4.758292 3.843912 4.156559 5.667850 16 H 5.446503 5.449835 4.702987 4.813438 6.125823 17 H 5.652832 5.464630 4.355728 4.870501 6.550549 18 O 4.312262 3.873439 2.909016 4.026917 5.149240 19 O 4.023944 4.272183 3.576438 3.044408 4.820904 20 C 3.000313 2.702889 2.144477 2.920311 3.774855 21 H 3.094549 2.682314 2.536463 3.448725 3.640703 22 C 2.809000 3.159303 2.855849 2.144502 3.514527 23 H 3.072306 3.709859 3.742428 2.508996 3.464471 6 7 8 9 10 6 H 0.000000 7 H 2.501132 0.000000 8 H 4.296954 4.854100 0.000000 9 C 3.868398 3.501917 2.241421 0.000000 10 H 4.943407 4.338768 2.549900 1.086427 0.000000 11 H 3.906266 3.902355 2.691161 1.099625 1.740833 12 C 3.497232 2.217810 3.471006 1.536623 2.172277 13 H 3.921017 2.478174 4.332990 2.172046 2.662474 14 H 4.325580 2.661722 3.846872 2.143186 2.333465 15 C 5.526819 4.167361 4.643295 4.300680 4.354922 16 H 6.133935 5.013125 5.156652 5.200036 5.253873 17 H 6.256614 4.545450 5.379092 4.702311 4.593355 18 O 4.470775 3.000880 4.766396 4.193305 4.571544 19 O 5.198973 4.236538 3.368961 3.272835 3.220187 20 C 3.341354 2.606098 3.695051 3.439849 4.044281 21 H 2.984366 2.822627 4.189149 4.192540 4.929267 22 C 4.022114 3.658482 2.596193 2.917602 3.287618 23 H 4.460077 4.564102 2.573174 3.642637 3.972095 11 12 13 14 15 11 H 0.000000 12 C 2.166869 0.000000 13 H 2.353291 1.098351 0.000000 14 H 3.008240 1.097836 1.768516 0.000000 15 C 5.377012 3.749023 4.646296 2.944026 0.000000 16 H 6.278316 4.769731 5.709011 4.026993 1.104502 17 H 5.761431 4.011179 4.731634 3.016971 1.096659 18 O 5.155128 3.303848 4.145186 2.753529 1.430149 19 O 4.367777 3.201296 4.201339 2.553599 1.408350 20 C 4.318481 2.847806 3.832110 2.730191 2.252133 21 H 4.931403 3.631939 4.539878 3.701321 3.115995 22 C 3.899879 2.970629 4.067720 2.796152 2.242973 23 H 4.531985 3.963545 5.059449 3.861791 2.903779 16 17 18 19 20 16 H 0.000000 17 H 1.799499 0.000000 18 O 2.072483 2.070536 0.000000 19 O 2.067079 2.088078 2.270697 0.000000 20 C 2.796790 3.142151 1.392009 2.274961 0.000000 21 H 3.399765 4.042690 2.091017 3.254190 1.083644 22 C 2.716491 3.188620 2.304956 1.420100 1.452574 23 H 2.999643 3.924298 3.106906 2.095202 2.217259 21 22 23 21 H 0.000000 22 C 2.222032 0.000000 23 H 2.601394 1.089175 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032625 0.113234 -1.092438 2 6 0 1.871351 1.230850 -0.309666 3 6 0 0.898769 1.165192 0.746721 4 6 0 1.328708 -1.074493 -0.675530 5 1 0 2.573724 0.150105 -2.035057 6 1 0 2.283320 2.191567 -0.612664 7 1 0 0.656607 2.080710 1.283959 8 1 0 1.390647 -1.952469 -1.315453 9 6 0 1.448098 -1.299998 0.828131 10 1 0 1.044396 -2.239766 1.194440 11 1 0 2.525321 -1.336833 1.045872 12 6 0 0.816350 -0.112606 1.571236 13 1 0 1.331012 0.046532 2.528405 14 1 0 -0.224087 -0.377372 1.800655 15 6 0 -2.648659 -0.185875 0.141719 16 1 0 -3.392083 -0.134644 -0.673524 17 1 0 -3.156833 -0.385512 1.092806 18 8 0 -1.961402 1.065531 0.225317 19 8 0 -1.669942 -1.153913 -0.155707 20 6 0 -0.803779 0.915586 -0.533046 21 1 0 -0.602477 1.730860 -1.217947 22 6 0 -0.711008 -0.472423 -0.951133 23 1 0 -0.773531 -0.742921 -2.004330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9901872 0.9823030 0.9165006 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 649.1402690662 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= 1.12D-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= 0.999325 -0.035953 -0.004793 -0.005862 Ang= -4.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485516589 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0098 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 -0.001629355 0.001691058 0.000268341 2 6 -0.000535909 -0.001950172 -0.000178178 3 6 -0.023274159 -0.008789024 -0.017790874 4 6 -0.026571536 0.007874923 -0.008238209 5 1 -0.000123216 -0.000085574 0.000078814 6 1 0.000171650 -0.000081129 0.000078523 7 1 0.000345467 0.000006999 -0.000593075 8 1 0.000722125 -0.000243175 0.000627863 9 6 0.006281943 0.002919042 -0.002105169 10 1 -0.007127712 -0.004975353 -0.001330828 11 1 -0.000045453 0.000055051 0.000625658 12 6 -0.001733769 0.000173476 0.002720785 13 1 -0.000987757 -0.000398612 0.000602888 14 1 0.001380241 0.006520511 -0.001616263 15 6 0.000736050 0.002752033 -0.003132681 16 1 -0.000372688 0.000843967 -0.000415333 17 1 0.004605458 -0.003610300 0.000968755 18 8 -0.000130225 -0.000106767 0.001338215 19 8 0.001315740 -0.003155613 0.002341407 20 6 0.021355713 0.009296757 0.016722543 21 1 -0.001339790 0.000649838 -0.000203706 22 6 0.026134166 -0.010027368 0.009655423 23 1 0.000823016 0.000639432 -0.000424898 ------------------------------------------------------------------- Cartesian Forces: Max 0.026571536 RMS 0.007369421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026548573 RMS 0.003079871 Search for a saddle point. Step number 33 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 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00029 0.00222 0.00283 0.00984 0.01330 Eigenvalues --- 0.01335 0.01397 0.01574 0.01653 0.01904 Eigenvalues --- 0.02161 0.02232 0.02347 0.02554 0.02665 Eigenvalues --- 0.03135 0.03344 0.03438 0.03786 0.04232 Eigenvalues --- 0.04540 0.04898 0.05103 0.05207 0.05265 Eigenvalues --- 0.05651 0.06066 0.06480 0.07666 0.08212 Eigenvalues --- 0.08770 0.09309 0.10657 0.11689 0.11734 Eigenvalues --- 0.12234 0.14629 0.15674 0.16498 0.18126 Eigenvalues --- 0.21844 0.23433 0.23999 0.25548 0.26558 Eigenvalues --- 0.27541 0.28671 0.30328 0.30775 0.31064 Eigenvalues --- 0.32514 0.33583 0.35157 0.35166 0.36023 Eigenvalues --- 0.36115 0.38805 0.38912 0.40249 0.40426 Eigenvalues --- 0.424881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D71 D67 D70 D69 1 0.36556 0.35321 -0.29862 0.28715 -0.28323 D68 R18 D77 D75 D66 1 -0.27987 -0.13167 -0.11332 -0.10771 0.10613 RFO step: Lambda0=2.848753846D-03 Lambda=-2.34564092D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.03798874 RMS(Int)= 0.00574415 Iteration 2 RMS(Cart)= 0.00469434 RMS(Int)= 0.00136635 Iteration 3 RMS(Cart)= 0.00003648 RMS(Int)= 0.00136581 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00136581 Iteration 1 RMS(Cart)= 0.00014563 RMS(Int)= 0.00008552 Iteration 2 RMS(Cart)= 0.00004942 RMS(Int)= 0.00009468 Iteration 3 RMS(Cart)= 0.00001712 RMS(Int)= 0.00010152 Iteration 4 RMS(Cart)= 0.00000594 RMS(Int)= 0.00010423 Iteration 5 RMS(Cart)= 0.00000206 RMS(Int)= 0.00010521 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00010555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59644 -0.00321 0.00000 -0.00589 -0.00621 2.59022 R2 2.72541 -0.00129 0.00000 0.00249 0.00219 2.72759 R3 2.05510 -0.00008 0.00000 -0.00014 -0.00014 2.05496 R4 2.71633 -0.00145 0.00000 0.00310 0.00326 2.71959 R5 2.05668 -0.00001 0.00000 0.00011 0.00011 2.05680 R6 2.05749 -0.00004 0.00000 0.00008 0.00008 2.05757 R7 2.87796 0.00158 0.00000 0.00112 0.00120 2.87916 R8 4.05247 -0.02637 0.00000 0.00000 0.00000 4.05248 R9 2.05640 0.00012 0.00000 0.00041 0.00041 2.05680 R10 2.88213 -0.00142 0.00000 -0.00659 -0.00674 2.87539 R11 4.05252 -0.02655 0.00000 0.00000 0.00000 4.05252 R12 2.05305 0.00497 0.00000 0.00833 0.00768 2.06073 R13 2.07799 0.00012 0.00000 -0.00085 -0.00085 2.07714 R14 2.90380 0.00270 0.00000 0.01796 0.01977 2.92356 R15 8.68018 -0.00420 0.00000 0.08957 0.08862 8.76880 R16 2.07558 -0.00022 0.00000 -0.00109 -0.00109 2.07449 R17 2.07461 -0.00501 0.00000 -0.00305 -0.00145 2.07316 R18 5.70125 -0.00409 0.00000 -0.24699 -0.24620 5.45505 R19 2.08721 0.00035 0.00000 -0.00017 -0.00017 2.08704 R20 2.07239 -0.00007 0.00000 0.00236 0.00122 2.07361 R21 2.70259 -0.00148 0.00000 0.00168 0.00372 2.70631 R22 2.66140 0.00427 0.00000 0.01550 0.01426 2.67566 R23 2.63052 -0.00031 0.00000 -0.00025 0.00094 2.63145 R24 2.68360 0.00101 0.00000 0.00783 0.00548 2.68908 R25 2.04779 -0.00002 0.00000 -0.00026 -0.00026 2.04753 R26 2.74497 0.00400 0.00000 0.00259 0.00239 2.74735 R27 2.05824 -0.00019 0.00000 0.00099 0.00099 2.05923 A1 2.03522 0.00091 0.00000 -0.00212 -0.00253 2.03269 A2 2.12308 -0.00038 0.00000 0.00363 0.00379 2.12687 A3 2.11920 -0.00056 0.00000 0.00007 0.00022 2.11942 A4 2.04987 -0.00064 0.00000 -0.00116 -0.00083 2.04904 A5 2.11179 0.00017 0.00000 0.00171 0.00169 2.11348 A6 2.09560 0.00037 0.00000 -0.00147 -0.00165 2.09395 A7 2.06544 -0.00013 0.00000 -0.00328 -0.00352 2.06191 A8 2.06329 0.00066 0.00000 0.00909 0.01021 2.07350 A9 1.67490 -0.00180 0.00000 -0.00849 -0.00868 1.66622 A10 2.01123 -0.00057 0.00000 -0.00363 -0.00454 2.00670 A11 1.78826 0.00050 0.00000 0.00914 0.01060 1.79887 A12 1.75429 0.00142 0.00000 -0.00416 -0.00526 1.74903 A13 2.05632 -0.00045 0.00000 -0.00371 -0.00414 2.05218 A14 1.94825 0.00076 0.00000 0.00440 0.00542 1.95368 A15 1.76794 -0.00172 0.00000 0.00401 0.00370 1.77164 A16 2.04431 -0.00061 0.00000 -0.00252 -0.00241 2.04191 A17 1.77734 0.00079 0.00000 0.01197 0.01276 1.79010 A18 1.81592 0.00132 0.00000 -0.01394 -0.01548 1.80044 A19 2.01665 -0.00220 0.00000 -0.04987 -0.05066 1.96599 A20 1.85132 0.00109 0.00000 0.01994 0.02054 1.87186 A21 1.90746 -0.00122 0.00000 -0.01087 -0.01049 1.89697 A22 1.84240 0.00021 0.00000 0.00517 0.00532 1.84772 A23 1.93114 0.00208 0.00000 0.03986 0.04045 1.97159 A24 1.91015 0.00015 0.00000 -0.00306 -0.00418 1.90597 A25 1.55401 -0.00249 0.00000 -0.04759 -0.05011 1.50390 A26 1.94365 -0.00116 0.00000 -0.00900 -0.01041 1.93324 A27 1.90168 0.00149 0.00000 0.02039 0.02215 1.92383 A28 1.94634 -0.00074 0.00000 -0.02870 -0.03294 1.91339 A29 1.91851 0.00069 0.00000 -0.00204 -0.00285 1.91566 A30 1.88003 0.00048 0.00000 0.01831 0.02532 1.90536 A31 1.87225 -0.00076 0.00000 0.00127 -0.00101 1.87124 A32 2.63187 -0.00145 0.00000 0.07568 0.07356 2.70543 A33 1.91418 -0.00075 0.00000 0.00733 0.00775 1.92193 A34 1.90288 -0.00013 0.00000 0.00442 0.00507 1.90795 A35 1.92171 0.00078 0.00000 0.00613 0.00581 1.92752 A36 1.90845 0.00000 0.00000 -0.01608 -0.01459 1.89386 A37 1.96065 -0.00029 0.00000 -0.00566 -0.00819 1.95245 A38 1.85443 0.00042 0.00000 0.00372 0.00398 1.85840 A39 0.46638 0.00162 0.00000 -0.00989 -0.00890 0.45748 A40 1.23327 -0.00230 0.00000 -0.00404 -0.00476 1.22852 A41 1.32074 -0.00218 0.00000 0.01634 0.01469 1.33543 A42 1.84786 0.00027 0.00000 0.00414 0.00176 1.84962 A43 1.83144 -0.00078 0.00000 0.00399 0.00384 1.83527 A44 1.89925 0.00089 0.00000 0.00527 0.00675 1.90600 A45 1.71341 -0.00076 0.00000 0.01011 0.01028 1.72369 A46 1.80522 0.00093 0.00000 -0.02029 -0.02130 1.78392 A47 2.00179 -0.00111 0.00000 -0.00314 -0.00259 1.99920 A48 1.88899 0.00058 0.00000 0.00901 0.00857 1.89756 A49 2.12366 -0.00020 0.00000 -0.00253 -0.00308 2.12058 A50 2.02144 0.00197 0.00000 0.01881 0.01836 2.03981 A51 1.86714 0.00115 0.00000 -0.00003 -0.00037 1.86678 A52 1.68016 -0.00171 0.00000 0.00775 0.00795 1.68811 A53 1.82783 -0.00106 0.00000 -0.00863 -0.00816 1.81968 A54 1.96457 -0.00013 0.00000 -0.00208 -0.00249 1.96208 A55 2.10827 0.00017 0.00000 -0.01198 -0.01195 2.09632 D1 -0.12966 -0.00036 0.00000 -0.02078 -0.02050 -0.15016 D2 -3.02870 0.00006 0.00000 -0.01634 -0.01668 -3.04538 D3 2.89905 -0.00064 0.00000 -0.00516 -0.00478 2.89426 D4 0.00001 -0.00021 0.00000 -0.00073 -0.00096 -0.00095 D5 3.07420 -0.00044 0.00000 0.01311 0.01311 3.08731 D6 -0.76893 -0.00104 0.00000 0.00994 0.01091 -0.75803 D7 1.15452 -0.00012 0.00000 -0.00230 -0.00288 1.15164 D8 0.04522 -0.00018 0.00000 -0.00272 -0.00279 0.04243 D9 2.48528 -0.00078 0.00000 -0.00589 -0.00499 2.48028 D10 -1.87445 0.00014 0.00000 -0.01813 -0.01878 -1.89323 D11 -2.99236 0.00058 0.00000 -0.00098 -0.00243 -2.99479 D12 0.72434 0.00082 0.00000 -0.00377 -0.00489 0.71945 D13 -1.11390 0.00005 0.00000 0.00372 0.00381 -1.11009 D14 -0.09097 0.00013 0.00000 -0.00491 -0.00572 -0.09669 D15 -2.65746 0.00037 0.00000 -0.00770 -0.00818 -2.66564 D16 1.78749 -0.00040 0.00000 -0.00022 0.00052 1.78800 D17 -0.35122 -0.00070 0.00000 0.03653 0.03713 -0.31409 D18 1.76788 0.00042 0.00000 0.04182 0.04160 1.80947 D19 -2.45195 -0.00001 0.00000 0.03901 0.03412 -2.41783 D20 -2.93512 -0.00060 0.00000 0.03388 0.03462 -2.90050 D21 -0.81602 0.00052 0.00000 0.03917 0.03909 -0.77693 D22 1.24734 0.00009 0.00000 0.03636 0.03161 1.27894 D23 1.44090 -0.00177 0.00000 0.02690 0.02689 1.46780 D24 -2.72318 -0.00065 0.00000 0.03220 0.03136 -2.69183 D25 -0.65983 -0.00108 0.00000 0.02939 0.02388 -0.63595 D26 -2.95245 0.00097 0.00000 0.05351 0.05206 -2.90039 D27 -0.86401 -0.00031 0.00000 0.05668 0.05660 -0.80741 D28 1.32517 -0.00051 0.00000 0.05091 0.04991 1.37508 D29 -0.84426 0.00039 0.00000 0.04965 0.04820 -0.79606 D30 1.24418 -0.00089 0.00000 0.05283 0.05274 1.29692 D31 -2.84983 -0.00109 0.00000 0.04706 0.04605 -2.80378 D32 1.23299 0.00045 0.00000 0.04732 0.04495 1.27794 D33 -2.96176 -0.00083 0.00000 0.05050 0.04950 -2.91226 D34 -0.77258 -0.00103 0.00000 0.04472 0.04281 -0.72977 D35 -3.01737 0.00021 0.00000 0.02861 0.02864 -2.98873 D36 -0.98299 -0.00004 0.00000 0.02058 0.02034 -0.96266 D37 1.07468 0.00011 0.00000 0.02236 0.02120 1.09587 D38 -0.57207 -0.00033 0.00000 0.02492 0.02567 -0.54640 D39 1.46231 -0.00057 0.00000 0.01689 0.01737 1.47967 D40 -2.76321 -0.00042 0.00000 0.01867 0.01823 -2.74498 D41 1.37312 0.00121 0.00000 0.02927 0.03007 1.40319 D42 -2.87569 0.00096 0.00000 0.02123 0.02177 -2.85392 D43 -0.81802 0.00111 0.00000 0.02302 0.02263 -0.79539 D44 -2.70894 -0.00162 0.00000 0.05574 0.05538 -2.65356 D45 -0.67918 -0.00102 0.00000 0.05580 0.05559 -0.62359 D46 1.50061 -0.00120 0.00000 0.04608 0.04587 1.54648 D47 1.44712 -0.00079 0.00000 0.05390 0.05373 1.50085 D48 -2.80631 -0.00018 0.00000 0.05397 0.05394 -2.75236 D49 -0.62652 -0.00036 0.00000 0.04424 0.04422 -0.58229 D50 -0.68546 -0.00098 0.00000 0.05723 0.05732 -0.62814 D51 1.34431 -0.00038 0.00000 0.05729 0.05753 1.40184 D52 -2.75909 -0.00056 0.00000 0.04757 0.04781 -2.71128 D53 -1.40839 0.00084 0.00000 -0.05400 -0.05102 -1.45941 D54 2.83539 0.00057 0.00000 -0.05457 -0.05209 2.78331 D55 0.77055 -0.00081 0.00000 -0.07462 -0.07223 0.69832 D56 -0.49400 0.00056 0.00000 -0.03991 -0.03898 -0.53298 D57 -2.60327 -0.00102 0.00000 -0.05829 -0.05807 -2.66134 D58 1.64535 -0.00077 0.00000 -0.06906 -0.06981 1.57554 D59 -2.73368 0.00280 0.00000 0.00359 0.00537 -2.72831 D60 1.44025 0.00122 0.00000 -0.01479 -0.01373 1.42652 D61 -0.59433 0.00148 0.00000 -0.02555 -0.02546 -0.61979 D62 1.52641 0.00126 0.00000 -0.02382 -0.02260 1.50381 D63 -0.58285 -0.00032 0.00000 -0.04220 -0.04169 -0.62455 D64 -2.61743 -0.00006 0.00000 -0.05296 -0.05343 -2.67086 D65 -0.84196 0.00160 0.00000 0.08001 0.08059 -0.76137 D66 0.84297 0.00034 0.00000 0.13156 0.13044 0.97341 D67 0.52718 -0.00039 0.00000 -0.14659 -0.14681 0.38037 D68 -1.61052 0.00120 0.00000 -0.12959 -0.12971 -1.74023 D69 2.60810 0.00054 0.00000 -0.13748 -0.13934 2.46877 D70 1.63841 -0.00148 0.00000 0.14313 0.14669 1.78510 D71 0.32314 -0.00107 0.00000 0.18715 0.18992 0.51306 D72 2.60182 -0.00066 0.00000 -0.04736 -0.04738 2.55445 D73 3.08103 0.00138 0.00000 -0.06280 -0.06192 3.01911 D74 -1.59563 -0.00127 0.00000 -0.04732 -0.04545 -1.64109 D75 -1.11643 0.00076 0.00000 -0.06276 -0.06000 -1.17643 D76 0.45869 -0.00093 0.00000 -0.05659 -0.05471 0.40398 D77 0.93790 0.00111 0.00000 -0.07204 -0.06926 0.86864 D78 -1.65166 0.00001 0.00000 -0.06348 -0.06357 -1.71523 D79 2.53883 0.00100 0.00000 -0.06543 -0.06726 2.47157 D80 0.41896 0.00110 0.00000 -0.05190 -0.05179 0.36717 D81 1.49383 -0.00066 0.00000 0.03484 0.03505 1.52888 D82 -2.65048 -0.00126 0.00000 0.04475 0.04347 -2.60701 D83 -0.56435 -0.00115 0.00000 0.02427 0.02362 -0.54073 D84 -2.06271 -0.00266 0.00000 0.07338 0.07466 -1.98805 D85 2.32186 -0.00170 0.00000 0.05954 0.05940 2.38126 D86 -0.11223 -0.00085 0.00000 0.05682 0.05741 -0.05482 D87 2.53497 0.00175 0.00000 0.01322 0.01352 2.54849 D88 0.48323 -0.00003 0.00000 0.00883 0.00951 0.49274 D89 -1.83865 0.00071 0.00000 0.03317 0.03339 -1.80527 D90 -0.37095 -0.00064 0.00000 -0.05955 -0.05883 -0.42978 D91 1.78357 0.00167 0.00000 -0.04229 -0.04202 1.74155 D92 -2.26202 0.00061 0.00000 -0.06319 -0.06248 -2.32450 D93 -2.38385 -0.00234 0.00000 -0.05962 -0.05981 -2.44365 D94 -0.22934 -0.00002 0.00000 -0.04236 -0.04299 -0.27233 D95 2.00826 -0.00109 0.00000 -0.06326 -0.06346 1.94480 D96 1.52460 -0.00102 0.00000 -0.06281 -0.06273 1.46187 D97 -2.60408 0.00130 0.00000 -0.04555 -0.04592 -2.65000 D98 -0.36648 0.00023 0.00000 -0.06644 -0.06638 -0.43286 Item Value Threshold Converged? Maximum Force 0.004877 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.202882 0.001800 NO RMS Displacement 0.041413 0.001200 NO Predicted change in Energy= 5.520040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345393 0.146788 -0.099537 2 6 0 0.333463 1.508045 0.060524 3 6 0 -0.664858 2.063290 0.935852 4 6 0 -0.519786 -0.611026 0.772549 5 1 0 0.903680 -0.332132 -0.900456 6 1 0 0.887622 2.158193 -0.613903 7 1 0 -0.777263 3.145896 0.965183 8 1 0 -0.563719 -1.688709 0.626562 9 6 0 -0.459483 -0.110471 2.208185 10 1 0 -0.986821 -0.764561 2.903350 11 1 0 0.595267 -0.131826 2.516790 12 6 0 -0.971389 1.348970 2.246234 13 1 0 -0.508888 1.882691 3.086678 14 1 0 -2.054620 1.346352 2.419917 15 6 0 -4.338546 1.094996 0.752527 16 1 0 -5.094827 0.800773 0.003394 17 1 0 -4.829635 1.509897 1.641778 18 8 0 -3.484629 2.099994 0.194165 19 8 0 -3.507148 -0.005045 1.074167 20 6 0 -2.342525 1.433363 -0.242034 21 1 0 -1.985281 1.743093 -1.216933 22 6 0 -2.457777 0.028420 0.113627 23 1 0 -2.582587 -0.724042 -0.664615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370687 0.000000 3 C 2.401170 1.439146 0.000000 4 C 1.443381 2.392796 2.683221 0.000000 5 H 1.087437 2.152877 3.401527 2.214268 0.000000 6 H 2.145772 1.088410 2.195664 3.401708 2.506808 7 H 3.374705 2.175931 1.088821 3.770658 4.289855 8 H 2.173189 3.368171 3.766084 1.088414 2.515024 9 C 2.457557 2.803713 2.527103 1.521592 3.401616 10 H 3.409205 3.871634 3.459978 2.186780 4.269652 11 H 2.642958 2.964955 2.984261 2.124935 3.436977 12 C 2.946489 2.550544 1.523587 2.493447 4.030341 13 H 3.727616 3.163467 2.164023 3.402048 4.774728 14 H 3.680580 3.360926 2.155896 2.983432 4.753286 15 C 4.854317 4.741007 3.803575 4.182563 5.678907 16 H 5.480354 5.474470 4.699792 4.849306 6.171102 17 H 5.627713 5.399809 4.260274 4.881461 6.536583 18 O 4.309332 3.866017 2.915914 4.058873 5.135240 19 O 4.030224 4.250554 3.517919 3.063090 4.843710 20 C 2.983368 2.694073 2.144479 2.920835 3.753443 21 H 3.037895 2.657765 2.545687 3.412856 3.571108 22 C 2.813754 3.159609 2.833956 2.144499 3.529555 23 H 3.106561 3.743179 3.742779 2.516617 3.516145 6 7 8 9 10 6 H 0.000000 7 H 2.498182 0.000000 8 H 4.294625 4.851152 0.000000 9 C 3.863380 3.499995 2.236791 0.000000 10 H 4.942377 4.369448 2.493357 1.090492 0.000000 11 H 3.889845 3.877471 2.709261 1.099176 1.747222 12 C 3.505873 2.215337 3.466559 1.547083 2.213381 13 H 3.964901 2.483636 4.337059 2.178735 2.696289 14 H 4.303480 2.643152 3.827598 2.170629 2.414509 15 C 5.505484 4.115112 4.691930 4.315000 4.395230 16 H 6.165496 5.006595 5.207380 5.213241 5.266471 17 H 6.180243 4.422215 5.427687 4.695172 4.640251 18 O 4.446677 3.003033 4.803432 4.253697 4.667376 19 O 5.181041 4.170441 3.420359 3.253518 3.205436 20 C 3.331293 2.615375 3.696748 3.454395 4.069673 21 H 2.964713 2.861606 4.146876 4.182725 4.925645 22 C 4.031988 3.642517 2.607507 2.898214 3.251935 23 H 4.511342 4.570761 2.583321 3.624503 3.908769 11 12 13 14 15 11 H 0.000000 12 C 2.172641 0.000000 13 H 2.366899 1.097775 0.000000 14 H 3.035835 1.097070 1.766781 0.000000 15 C 5.381470 3.692345 4.553570 2.838959 0.000000 16 H 6.289997 4.725843 5.630987 3.921747 1.104413 17 H 5.735020 3.908622 4.571166 2.886686 1.097305 18 O 5.198187 3.330375 4.155584 2.750795 1.432119 19 O 4.350522 3.104380 4.074716 2.397323 1.415897 20 C 4.323372 2.842290 3.826806 2.678889 2.255603 21 H 4.910726 3.629991 4.551954 3.659083 3.136345 22 C 3.888694 2.915684 4.009428 2.686718 2.254566 23 H 4.535505 3.919997 5.016720 3.752282 2.898376 16 17 18 19 20 16 H 0.000000 17 H 1.804850 0.000000 18 O 2.077765 2.062241 0.000000 19 O 2.077648 2.089545 2.281688 0.000000 20 C 2.834708 3.120949 1.392505 2.271068 0.000000 21 H 3.470798 4.039425 2.089646 3.259019 1.083505 22 C 2.750038 3.186805 2.313510 1.423002 1.453837 23 H 3.013743 3.919076 3.086481 2.096457 2.211470 21 22 23 21 H 0.000000 22 C 2.221204 0.000000 23 H 2.597804 1.089696 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042621 0.237542 -1.060681 2 6 0 1.850095 1.275118 -0.185950 3 6 0 0.858867 1.099151 0.842467 4 6 0 1.369603 -1.000505 -0.748215 5 1 0 2.595129 0.364140 -1.988705 6 1 0 2.248085 2.266631 -0.393657 7 1 0 0.596122 1.960060 1.455110 8 1 0 1.467777 -1.820364 -1.457325 9 6 0 1.476756 -1.348627 0.729137 10 1 0 1.107501 -2.350134 0.952317 11 1 0 2.545696 -1.358513 0.984985 12 6 0 0.766988 -0.246602 1.550863 13 1 0 1.216760 -0.181018 2.550120 14 1 0 -0.286643 -0.520561 1.686404 15 6 0 -2.641714 -0.207984 0.132176 16 1 0 -3.407812 -0.173012 -0.662556 17 1 0 -3.111494 -0.423947 1.100031 18 8 0 -1.989026 1.063910 0.217317 19 8 0 -1.638235 -1.153615 -0.189655 20 6 0 -0.803700 0.935329 -0.502085 21 1 0 -0.576319 1.774491 -1.148682 22 6 0 -0.687633 -0.436625 -0.968896 23 1 0 -0.768002 -0.660913 -2.032227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9966028 0.9867674 0.9167081 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 649.5527563928 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= 1.13D-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= 0.999361 -0.034855 0.004977 -0.006129 Ang= -4.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.484169600 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0098 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 -0.001018757 -0.000761114 0.000677842 2 6 -0.000869414 0.000600486 0.000207897 3 6 -0.020457745 -0.007797864 -0.018380978 4 6 -0.024978305 0.008804811 -0.010115537 5 1 -0.000054483 -0.000039859 0.000034056 6 1 -0.000036041 -0.000045953 -0.000062435 7 1 -0.000026201 0.000088898 -0.000974456 8 1 -0.000034252 -0.000096611 0.000362459 9 6 -0.000451214 0.003876669 -0.001121990 10 1 -0.006113958 0.000810094 0.000511203 11 1 0.000136598 -0.000186364 -0.000098071 12 6 -0.001108610 -0.004331724 0.002936547 13 1 0.000174552 0.000503436 -0.000522904 14 1 0.002569801 0.003053321 0.001800548 15 6 0.003299213 0.001573937 -0.000173175 16 1 0.000465506 0.000762670 -0.000255707 17 1 0.003180847 -0.004860196 0.000328682 18 8 0.001645897 -0.003334647 0.000967678 19 8 -0.001396272 -0.000662434 -0.000124603 20 6 0.021113116 0.009792361 0.016949456 21 1 -0.001288716 0.000969984 -0.000075318 22 6 0.024165661 -0.008747741 0.007322083 23 1 0.001082777 0.000027840 -0.000193278 ------------------------------------------------------------------- Cartesian Forces: Max 0.024978305 RMS 0.006958092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026029390 RMS 0.002978207 Search for a saddle point. Step number 34 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 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00100 0.00195 0.00346 0.01063 0.01297 Eigenvalues --- 0.01332 0.01392 0.01558 0.01674 0.02025 Eigenvalues --- 0.02126 0.02216 0.02352 0.02543 0.02774 Eigenvalues --- 0.03085 0.03342 0.03434 0.03774 0.04230 Eigenvalues --- 0.04531 0.04864 0.05090 0.05219 0.05269 Eigenvalues --- 0.05639 0.06102 0.06444 0.07629 0.08165 Eigenvalues --- 0.08771 0.09290 0.10582 0.11630 0.11706 Eigenvalues --- 0.12189 0.14548 0.15629 0.16515 0.17879 Eigenvalues --- 0.21862 0.23398 0.23996 0.25590 0.26417 Eigenvalues --- 0.27733 0.28563 0.30326 0.30774 0.31053 Eigenvalues --- 0.32486 0.33580 0.35157 0.35166 0.36022 Eigenvalues --- 0.36114 0.38805 0.38910 0.40197 0.40387 Eigenvalues --- 0.424181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D71 D68 D67 D69 D70 1 0.41260 -0.35829 -0.34889 -0.34337 0.30459 R15 D75 D77 D85 D73 1 0.14574 -0.12617 -0.12182 0.11851 -0.11489 RFO step: Lambda0=2.213535108D-03 Lambda=-2.44078118D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.03826582 RMS(Int)= 0.00834428 Iteration 2 RMS(Cart)= 0.00469404 RMS(Int)= 0.00251384 Iteration 3 RMS(Cart)= 0.00009133 RMS(Int)= 0.00251226 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00251225 Iteration 1 RMS(Cart)= 0.00044637 RMS(Int)= 0.00024463 Iteration 2 RMS(Cart)= 0.00014078 RMS(Int)= 0.00027034 Iteration 3 RMS(Cart)= 0.00004806 RMS(Int)= 0.00028927 Iteration 4 RMS(Cart)= 0.00001655 RMS(Int)= 0.00029671 Iteration 5 RMS(Cart)= 0.00000571 RMS(Int)= 0.00029937 Iteration 6 RMS(Cart)= 0.00000197 RMS(Int)= 0.00030030 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00030063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59022 -0.00156 0.00000 0.00771 0.01038 2.60060 R2 2.72759 -0.00134 0.00000 0.00119 0.00305 2.73065 R3 2.05496 -0.00004 0.00000 -0.00009 -0.00009 2.05487 R4 2.71959 -0.00245 0.00000 -0.00238 -0.00202 2.71757 R5 2.05680 -0.00001 0.00000 0.00002 0.00002 2.05681 R6 2.05757 0.00006 0.00000 0.00018 0.00018 2.05775 R7 2.87916 0.00315 0.00000 0.01382 0.01121 2.89037 R8 4.05248 -0.02574 0.00000 0.00000 0.00000 4.05247 R9 2.05680 0.00005 0.00000 -0.00003 -0.00003 2.05677 R10 2.87539 0.00147 0.00000 0.00603 0.00663 2.88203 R11 4.05252 -0.02603 0.00000 0.00000 0.00000 4.05252 R12 2.06073 0.00332 0.00000 0.02270 0.02353 2.08426 R13 2.07714 0.00011 0.00000 0.00013 0.00013 2.07727 R14 2.92356 -0.00239 0.00000 -0.00512 -0.00693 2.91663 R15 8.76880 -0.00664 0.00000 -0.15537 -0.15660 8.61220 R16 2.07449 -0.00008 0.00000 0.00098 0.00098 2.07548 R17 2.07316 -0.00442 0.00000 -0.00507 -0.00585 2.06731 R18 5.45505 -0.00218 0.00000 -0.13887 -0.13771 5.31734 R19 2.08704 -0.00035 0.00000 -0.00063 -0.00063 2.08641 R20 2.07361 0.00041 0.00000 -0.00977 -0.00522 2.06838 R21 2.70631 -0.00163 0.00000 -0.02131 -0.02310 2.68321 R22 2.67566 0.00030 0.00000 0.00225 0.00538 2.68104 R23 2.63145 -0.00217 0.00000 -0.03098 -0.03198 2.59947 R24 2.68908 0.00109 0.00000 0.00051 0.00398 2.69306 R25 2.04753 -0.00008 0.00000 -0.00142 -0.00142 2.04611 R26 2.74735 0.00273 0.00000 -0.00997 -0.01191 2.73545 R27 2.05923 -0.00001 0.00000 -0.00004 -0.00004 2.05919 A1 2.03269 0.00068 0.00000 0.00182 0.00207 2.03476 A2 2.12687 -0.00031 0.00000 -0.00045 -0.00066 2.12621 A3 2.11942 -0.00041 0.00000 -0.00161 -0.00168 2.11774 A4 2.04904 -0.00123 0.00000 -0.00290 -0.00473 2.04432 A5 2.11348 0.00046 0.00000 -0.00093 -0.00026 2.11322 A6 2.09395 0.00068 0.00000 0.00237 0.00316 2.09711 A7 2.06191 -0.00018 0.00000 0.00350 0.00415 2.06607 A8 2.07350 0.00059 0.00000 -0.01303 -0.01426 2.05924 A9 1.66622 -0.00187 0.00000 -0.01382 -0.01095 1.65527 A10 2.00670 -0.00045 0.00000 0.00150 0.00290 2.00959 A11 1.79887 0.00052 0.00000 -0.00313 -0.00511 1.79376 A12 1.74903 0.00148 0.00000 0.03133 0.02867 1.77770 A13 2.05218 -0.00058 0.00000 0.00443 0.00522 2.05740 A14 1.95368 0.00060 0.00000 0.00191 0.00127 1.95495 A15 1.77164 -0.00132 0.00000 0.00045 0.00166 1.77329 A16 2.04191 -0.00026 0.00000 -0.00174 -0.00228 2.03962 A17 1.79010 0.00028 0.00000 -0.00639 -0.00643 1.78367 A18 1.80044 0.00138 0.00000 -0.00034 -0.00097 1.79947 A19 1.96599 0.00010 0.00000 0.01646 0.01821 1.98419 A20 1.87186 0.00026 0.00000 -0.01329 -0.01193 1.85993 A21 1.89697 -0.00125 0.00000 0.00098 -0.00215 1.89483 A22 1.84772 -0.00017 0.00000 0.00478 0.00373 1.85146 A23 1.97159 0.00084 0.00000 -0.01424 -0.01470 1.95689 A24 1.90597 0.00026 0.00000 0.00510 0.00696 1.91293 A25 1.50390 -0.00201 0.00000 -0.01359 -0.01526 1.48865 A26 1.93324 -0.00014 0.00000 0.01061 0.01392 1.94715 A27 1.92383 0.00002 0.00000 -0.02770 -0.03095 1.89288 A28 1.91339 -0.00009 0.00000 0.06812 0.07104 1.98443 A29 1.91566 0.00099 0.00000 0.01183 0.01359 1.92925 A30 1.90536 -0.00043 0.00000 -0.05457 -0.06529 1.84007 A31 1.87124 -0.00036 0.00000 -0.00910 -0.00280 1.86844 A32 2.70543 -0.00257 0.00000 -0.12720 -0.13414 2.57129 A33 1.92193 -0.00091 0.00000 0.00686 0.00791 1.92984 A34 1.90795 -0.00020 0.00000 -0.00502 -0.00655 1.90139 A35 1.92752 0.00004 0.00000 0.01013 0.01155 1.93907 A36 1.89386 0.00063 0.00000 -0.01657 -0.01629 1.87757 A37 1.95245 0.00085 0.00000 -0.01648 -0.01618 1.93627 A38 1.85840 -0.00039 0.00000 0.02098 0.01915 1.87755 A39 0.45748 0.00049 0.00000 -0.02213 -0.02784 0.42965 A40 1.22852 -0.00214 0.00000 0.04500 0.04482 1.27334 A41 1.33543 -0.00234 0.00000 0.09272 0.08760 1.42303 A42 1.84962 0.00174 0.00000 0.00506 0.00463 1.85425 A43 1.83527 0.00002 0.00000 -0.00900 -0.00940 1.82587 A44 1.90600 0.00081 0.00000 0.00076 -0.00237 1.90364 A45 1.72369 -0.00113 0.00000 -0.01472 -0.01365 1.71004 A46 1.78392 0.00180 0.00000 -0.00385 -0.00445 1.77947 A47 1.99920 -0.00051 0.00000 -0.00008 0.00009 1.99930 A48 1.89756 -0.00064 0.00000 0.00845 0.00924 1.90679 A49 2.12058 0.00014 0.00000 0.00539 0.00601 2.12659 A50 2.03981 0.00191 0.00000 -0.01241 -0.01301 2.02680 A51 1.86678 0.00038 0.00000 -0.00461 -0.00409 1.86268 A52 1.68811 -0.00147 0.00000 0.00491 0.00618 1.69430 A53 1.81968 -0.00099 0.00000 -0.00217 -0.00356 1.81611 A54 1.96208 -0.00034 0.00000 0.00670 0.00789 1.96997 A55 2.09632 0.00086 0.00000 0.00617 0.00511 2.10143 D1 -0.15016 0.00020 0.00000 0.00170 0.00068 -0.14949 D2 -3.04538 0.00052 0.00000 0.00800 0.00838 -3.03700 D3 2.89426 -0.00031 0.00000 -0.00121 -0.00249 2.89177 D4 -0.00095 0.00001 0.00000 0.00509 0.00521 0.00426 D5 3.08731 -0.00072 0.00000 -0.01329 -0.01337 3.07394 D6 -0.75803 -0.00111 0.00000 -0.00827 -0.00905 -0.76708 D7 1.15164 0.00002 0.00000 -0.00774 -0.00887 1.14278 D8 0.04243 -0.00022 0.00000 -0.01047 -0.01027 0.03216 D9 2.48028 -0.00061 0.00000 -0.00544 -0.00596 2.47432 D10 -1.89323 0.00052 0.00000 -0.00492 -0.00577 -1.89901 D11 -2.99479 0.00055 0.00000 0.00702 0.00942 -2.98537 D12 0.71945 0.00076 0.00000 0.02129 0.02152 0.74096 D13 -1.11009 0.00000 0.00000 -0.00388 -0.00193 -1.11202 D14 -0.09669 0.00020 0.00000 0.00032 0.00130 -0.09539 D15 -2.66564 0.00042 0.00000 0.01459 0.01340 -2.65224 D16 1.78800 -0.00034 0.00000 -0.01058 -0.01004 1.77796 D17 -0.31409 -0.00108 0.00000 -0.04237 -0.04196 -0.35605 D18 1.80947 0.00009 0.00000 -0.03902 -0.03665 1.77282 D19 -2.41783 -0.00039 0.00000 -0.02551 -0.01637 -2.43421 D20 -2.90050 -0.00094 0.00000 -0.02936 -0.03089 -2.93138 D21 -0.77693 0.00023 0.00000 -0.02601 -0.02558 -0.80251 D22 1.27894 -0.00026 0.00000 -0.01250 -0.00530 1.27364 D23 1.46780 -0.00222 0.00000 -0.04379 -0.04233 1.42547 D24 -2.69183 -0.00105 0.00000 -0.04045 -0.03702 -2.72885 D25 -0.63595 -0.00153 0.00000 -0.02694 -0.01674 -0.65269 D26 -2.90039 0.00044 0.00000 0.04246 0.04235 -2.85805 D27 -0.80741 -0.00038 0.00000 0.03543 0.03498 -0.77243 D28 1.37508 -0.00004 0.00000 0.03445 0.03500 1.41007 D29 -0.79606 -0.00022 0.00000 0.04086 0.04199 -0.75407 D30 1.29692 -0.00105 0.00000 0.03383 0.03463 1.33155 D31 -2.80378 -0.00070 0.00000 0.03285 0.03464 -2.76913 D32 1.27794 0.00001 0.00000 0.05285 0.05400 1.33194 D33 -2.91226 -0.00082 0.00000 0.04582 0.04663 -2.86562 D34 -0.72977 -0.00047 0.00000 0.04484 0.04665 -0.68312 D35 -2.98873 0.00040 0.00000 -0.02326 -0.02383 -3.01256 D36 -0.96266 0.00040 0.00000 -0.01659 -0.01674 -0.97940 D37 1.09587 0.00018 0.00000 -0.01733 -0.01615 1.07973 D38 -0.54640 -0.00013 0.00000 -0.01559 -0.01631 -0.56271 D39 1.47967 -0.00013 0.00000 -0.00892 -0.00922 1.47045 D40 -2.74498 -0.00034 0.00000 -0.00966 -0.00863 -2.75361 D41 1.40319 0.00098 0.00000 -0.02433 -0.02572 1.37747 D42 -2.85392 0.00098 0.00000 -0.01766 -0.01864 -2.87256 D43 -0.79539 0.00077 0.00000 -0.01840 -0.01804 -0.81343 D44 -2.65356 -0.00182 0.00000 0.04610 0.04897 -2.60458 D45 -0.62359 -0.00168 0.00000 0.03272 0.03410 -0.58949 D46 1.54648 -0.00126 0.00000 0.04011 0.04107 1.58756 D47 1.50085 -0.00078 0.00000 0.04351 0.04507 1.54592 D48 -2.75236 -0.00063 0.00000 0.03012 0.03019 -2.72217 D49 -0.58229 -0.00021 0.00000 0.03752 0.03717 -0.54513 D50 -0.62814 -0.00117 0.00000 0.04822 0.05062 -0.57752 D51 1.40184 -0.00103 0.00000 0.03483 0.03574 1.43758 D52 -2.71128 -0.00061 0.00000 0.04223 0.04272 -2.66856 D53 -1.45941 0.00180 0.00000 -0.01602 -0.01748 -1.47689 D54 2.78331 0.00154 0.00000 -0.01164 -0.01511 2.76819 D55 0.69832 0.00086 0.00000 -0.01292 -0.01771 0.68062 D56 -0.53298 0.00087 0.00000 0.03793 0.03611 -0.49687 D57 -2.66134 0.00028 0.00000 0.05780 0.05671 -2.60462 D58 1.57554 0.00039 0.00000 0.09380 0.08965 1.66519 D59 -2.72831 0.00110 0.00000 0.02600 0.02464 -2.70366 D60 1.42652 0.00050 0.00000 0.04587 0.04525 1.47177 D61 -0.61979 0.00062 0.00000 0.08188 0.07819 -0.54160 D62 1.50381 0.00063 0.00000 0.02541 0.02448 1.52829 D63 -0.62455 0.00003 0.00000 0.04528 0.04509 -0.57946 D64 -2.67086 0.00015 0.00000 0.08129 0.07802 -2.59283 D65 -0.76137 -0.00077 0.00000 -0.06667 -0.06371 -0.82508 D66 0.97341 -0.00213 0.00000 0.07310 0.07633 1.04974 D67 0.38037 -0.00026 0.00000 -0.18859 -0.18397 0.19639 D68 -1.74023 0.00024 0.00000 -0.20988 -0.20168 -1.94191 D69 2.46877 -0.00050 0.00000 -0.18906 -0.18230 2.28646 D70 1.78510 -0.00081 0.00000 0.13578 0.13201 1.91711 D71 0.51306 -0.00088 0.00000 0.23101 0.23009 0.74315 D72 2.55445 0.00019 0.00000 -0.02522 -0.02350 2.53095 D73 3.01911 0.00108 0.00000 -0.07049 -0.07465 2.94446 D74 -1.64109 -0.00021 0.00000 -0.03740 -0.03675 -1.67783 D75 -1.17643 0.00068 0.00000 -0.08267 -0.08790 -1.26432 D76 0.40398 0.00020 0.00000 -0.03162 -0.03260 0.37139 D77 0.86864 0.00109 0.00000 -0.07689 -0.08375 0.78489 D78 -1.71523 0.00068 0.00000 -0.10595 -0.10659 -1.82182 D79 2.47157 0.00153 0.00000 -0.10137 -0.10277 2.36880 D80 0.36717 0.00040 0.00000 -0.08469 -0.08538 0.28179 D81 1.52888 -0.00085 0.00000 0.06641 0.06685 1.59573 D82 -2.60701 -0.00139 0.00000 0.07091 0.07383 -2.53318 D83 -0.54073 -0.00040 0.00000 0.05466 0.05677 -0.48395 D84 -1.98805 -0.00227 0.00000 0.08679 0.08761 -1.90044 D85 2.38126 -0.00111 0.00000 0.10437 0.10563 2.48689 D86 -0.05482 -0.00008 0.00000 0.08691 0.08585 0.03103 D87 2.54849 0.00105 0.00000 -0.01983 -0.02317 2.52532 D88 0.49274 0.00022 0.00000 -0.00565 -0.00857 0.48417 D89 -1.80527 0.00012 0.00000 -0.01668 -0.01803 -1.82329 D90 -0.42978 -0.00051 0.00000 -0.03517 -0.03534 -0.46512 D91 1.74155 0.00137 0.00000 -0.05321 -0.05442 1.68712 D92 -2.32450 0.00064 0.00000 -0.04128 -0.04289 -2.36739 D93 -2.44365 -0.00203 0.00000 -0.03757 -0.03421 -2.47787 D94 -0.27233 -0.00015 0.00000 -0.05561 -0.05330 -0.32563 D95 1.94480 -0.00088 0.00000 -0.04368 -0.04176 1.90304 D96 1.46187 -0.00057 0.00000 -0.05400 -0.05304 1.40883 D97 -2.65000 0.00132 0.00000 -0.07205 -0.07212 -2.72212 D98 -0.43286 0.00058 0.00000 -0.06012 -0.06059 -0.49345 Item Value Threshold Converged? Maximum Force 0.004654 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.235214 0.001800 NO RMS Displacement 0.040219 0.001200 NO Predicted change in Energy= 9.591396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347475 0.168748 -0.093949 2 6 0 0.312092 1.534615 0.070437 3 6 0 -0.706649 2.064802 0.935960 4 6 0 -0.516554 -0.608489 0.764756 5 1 0 0.921020 -0.298155 -0.891106 6 1 0 0.858274 2.195552 -0.600015 7 1 0 -0.849757 3.143841 0.966420 8 1 0 -0.553660 -1.685103 0.609413 9 6 0 -0.474446 -0.121755 2.209490 10 1 0 -1.021380 -0.772391 2.912356 11 1 0 0.579259 -0.155022 2.520839 12 6 0 -0.981208 1.335472 2.252061 13 1 0 -0.493022 1.889589 3.065007 14 1 0 -2.043703 1.266884 2.503416 15 6 0 -4.304963 1.121373 0.750076 16 1 0 -5.123877 0.825472 0.071243 17 1 0 -4.705164 1.596076 1.651471 18 8 0 -3.482848 2.074239 0.092601 19 8 0 -3.489704 0.008789 1.082260 20 6 0 -2.342117 1.403792 -0.283502 21 1 0 -1.942201 1.700512 -1.244949 22 6 0 -2.458186 0.012528 0.098955 23 1 0 -2.593038 -0.758420 -0.659234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376179 0.000000 3 C 2.401439 1.438075 0.000000 4 C 1.444997 2.400339 2.685503 0.000000 5 H 1.087388 2.157407 3.401623 2.214680 0.000000 6 H 2.150571 1.088419 2.196655 3.408137 2.511423 7 H 3.377710 2.177679 1.088914 3.772488 4.293412 8 H 2.177964 3.377367 3.767204 1.088397 2.519894 9 C 2.462879 2.817402 2.541029 1.525102 3.404723 10 H 3.434730 3.895758 3.472011 2.212215 4.296992 11 H 2.644932 2.988432 3.015463 2.119024 3.432005 12 C 2.937755 2.543967 1.529519 2.491377 4.020784 13 H 3.694147 3.121164 2.146900 3.395894 4.736725 14 H 3.697288 3.397181 2.209368 2.978614 4.770923 15 C 4.823385 4.685069 3.724577 4.164694 5.658572 16 H 5.513100 5.482029 4.668574 4.874898 6.223298 17 H 5.532894 5.260828 4.088984 4.815685 6.458077 18 O 4.282180 3.833178 2.901486 4.055578 5.098037 19 O 4.016590 4.219666 3.463234 3.053107 4.841784 20 C 2.965665 2.680898 2.144476 2.912181 3.730130 21 H 2.985584 2.615262 2.532915 3.376813 3.509687 22 C 2.816620 3.161013 2.824941 2.144502 3.534937 23 H 3.134614 3.772296 3.751492 2.522304 3.551650 6 7 8 9 10 6 H 0.000000 7 H 2.504064 0.000000 8 H 4.302994 4.851168 0.000000 9 C 3.878062 3.514284 2.238432 0.000000 10 H 4.967749 4.376413 2.520982 1.102944 0.000000 11 H 3.916985 3.916733 2.697814 1.099245 1.759680 12 C 3.501109 2.222690 3.464818 1.543415 2.209229 13 H 3.918162 2.470724 4.337285 2.185808 2.718198 14 H 4.349158 2.703855 3.810735 2.115958 2.317546 15 C 5.443861 4.009443 4.687042 4.283470 4.363910 16 H 6.173640 4.944115 5.242089 5.204474 5.239806 17 H 6.031617 4.210586 5.393237 4.600142 4.557383 18 O 4.397700 2.973344 4.793734 4.284167 4.702461 19 O 5.149455 4.100157 3.422456 3.221718 3.170507 20 C 3.312033 2.610979 3.679286 3.468500 4.085783 21 H 2.916104 2.857758 4.102328 4.172302 4.924057 22 C 4.031508 3.625557 2.601872 2.899589 3.255109 23 H 4.543238 4.572682 2.574349 3.622617 3.902122 11 12 13 14 15 11 H 0.000000 12 C 2.174597 0.000000 13 H 2.371990 1.098295 0.000000 14 H 2.983630 1.093974 1.762884 0.000000 15 C 5.349804 3.653648 4.525479 2.865078 0.000000 16 H 6.283920 4.709329 5.616030 3.949403 1.104079 17 H 5.634472 3.781068 4.452682 2.813815 1.094540 18 O 5.231314 3.386332 4.219994 2.921470 1.419894 19 O 4.318889 3.069377 4.055712 2.386086 1.418745 20 C 4.339201 2.878510 3.855861 2.806191 2.236248 21 H 4.897134 3.644974 4.550998 3.774728 3.146136 22 C 3.888402 2.927031 4.022772 2.743472 2.250351 23 H 4.532154 3.931669 5.029114 3.795521 2.906968 16 17 18 19 20 16 H 0.000000 17 H 1.807283 0.000000 18 O 2.062244 2.037835 0.000000 19 O 2.087977 2.078660 2.290317 0.000000 20 C 2.863300 3.060243 1.375579 2.264574 0.000000 21 H 3.552622 4.004263 2.074200 3.266893 1.082754 22 C 2.787034 3.157031 2.302308 1.425108 1.447536 23 H 3.073672 3.917153 3.062837 2.103668 2.208913 21 22 23 21 H 0.000000 22 C 2.218469 0.000000 23 H 2.610172 1.089677 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032415 0.344280 -1.030366 2 6 0 1.811315 1.313560 -0.078800 3 6 0 0.813458 1.037272 0.919202 4 6 0 1.379637 -0.927821 -0.821425 5 1 0 2.589287 0.551327 -1.941100 6 1 0 2.186572 2.326657 -0.210993 7 1 0 0.515870 1.841687 1.590089 8 1 0 1.487458 -1.687996 -1.592862 9 6 0 1.488165 -1.394972 0.626308 10 1 0 1.113765 -2.419336 0.790590 11 1 0 2.560221 -1.420210 0.867966 12 6 0 0.777842 -0.364684 1.529677 13 1 0 1.254643 -0.325594 2.518305 14 1 0 -0.233617 -0.754779 1.676496 15 6 0 -2.606646 -0.227342 0.160181 16 1 0 -3.434275 -0.201374 -0.570125 17 1 0 -2.984015 -0.459561 1.161023 18 8 0 -2.001736 1.055991 0.217095 19 8 0 -1.607585 -1.154836 -0.232842 20 6 0 -0.815930 0.953278 -0.472494 21 1 0 -0.558767 1.827092 -1.057876 22 6 0 -0.687494 -0.386986 -1.004056 23 1 0 -0.779154 -0.566668 -2.074901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9846165 0.9976688 0.9239322 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 650.5310741139 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= 1.15D-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= 0.999455 -0.032532 -0.000662 -0.005537 Ang= -3.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.482347300 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0098 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 -0.001051911 0.002553933 0.001779470 2 6 -0.000904820 -0.004643074 0.000171856 3 6 -0.022113279 -0.011085418 -0.017001439 4 6 -0.026190980 0.009300078 -0.009319190 5 1 -0.000013878 0.000021777 0.000082015 6 1 0.000056715 -0.000136268 0.000039673 7 1 0.000334382 -0.000040068 -0.000460195 8 1 0.000665104 -0.000050550 0.000102303 9 6 0.002391764 -0.000873201 0.000914190 10 1 -0.001469164 0.004059363 -0.005888020 11 1 -0.000094636 -0.000828985 0.000704450 12 6 0.000547084 -0.003725578 0.004535994 13 1 0.000080226 -0.001389233 0.000724892 14 1 -0.001156143 0.010203946 -0.003419395 15 6 -0.003632179 -0.000196455 0.005782779 16 1 0.000373800 -0.000624989 0.000444998 17 1 -0.000543881 -0.005212243 0.001760268 18 8 -0.000752027 0.003135679 0.000380856 19 8 -0.001257602 0.001882546 -0.005432928 20 6 0.028462445 0.009661196 0.013974946 21 1 -0.001558343 0.000398688 -0.000635904 22 6 0.027101839 -0.012229108 0.010701132 23 1 0.000725482 -0.000182035 0.000057250 ------------------------------------------------------------------- Cartesian Forces: Max 0.028462445 RMS 0.007833836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026270648 RMS 0.003122695 Search for a saddle point. Step number 35 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 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00462 0.00119 0.00530 0.01204 0.01331 Eigenvalues --- 0.01368 0.01419 0.01551 0.01728 0.02038 Eigenvalues --- 0.02194 0.02344 0.02381 0.02554 0.02883 Eigenvalues --- 0.03113 0.03375 0.03433 0.03813 0.04244 Eigenvalues --- 0.04528 0.04837 0.05088 0.05220 0.05271 Eigenvalues --- 0.05641 0.06101 0.06418 0.07641 0.08133 Eigenvalues --- 0.08781 0.09295 0.10548 0.11567 0.11701 Eigenvalues --- 0.12169 0.14445 0.15795 0.16586 0.17860 Eigenvalues --- 0.21896 0.23456 0.23954 0.25681 0.26477 Eigenvalues --- 0.28045 0.28558 0.30329 0.30805 0.31124 Eigenvalues --- 0.32580 0.33609 0.35158 0.35167 0.36021 Eigenvalues --- 0.36113 0.38806 0.38909 0.40201 0.40378 Eigenvalues --- 0.423701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R15 D71 D70 D67 1 0.47272 0.29912 -0.24372 -0.22432 0.18629 D80 D69 D79 D78 D84 1 0.18029 0.17982 0.17641 0.17485 -0.15878 RFO step: Lambda0=2.791623466D-04 Lambda=-5.74717816D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.03294452 RMS(Int)= 0.00583407 Iteration 2 RMS(Cart)= 0.00521605 RMS(Int)= 0.00244662 Iteration 3 RMS(Cart)= 0.00004072 RMS(Int)= 0.00244580 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00244580 Iteration 1 RMS(Cart)= 0.00040161 RMS(Int)= 0.00021164 Iteration 2 RMS(Cart)= 0.00012107 RMS(Int)= 0.00023365 Iteration 3 RMS(Cart)= 0.00004126 RMS(Int)= 0.00024981 Iteration 4 RMS(Cart)= 0.00001426 RMS(Int)= 0.00025619 Iteration 5 RMS(Cart)= 0.00000493 RMS(Int)= 0.00025848 Iteration 6 RMS(Cart)= 0.00000171 RMS(Int)= 0.00025928 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00025956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60060 -0.00528 0.00000 -0.01017 -0.00771 2.59289 R2 2.73065 -0.00256 0.00000 -0.00598 -0.00438 2.72627 R3 2.05487 -0.00008 0.00000 0.00017 0.00017 2.05504 R4 2.71757 -0.00151 0.00000 -0.00107 -0.00064 2.71693 R5 2.05681 -0.00008 0.00000 -0.00004 -0.00004 2.05678 R6 2.05775 -0.00010 0.00000 0.00002 0.00002 2.05777 R7 2.89037 -0.00020 0.00000 -0.01138 -0.01256 2.87782 R8 4.05247 -0.02627 0.00000 0.00000 0.00000 4.05247 R9 2.05677 0.00001 0.00000 0.00017 0.00017 2.05694 R10 2.88203 -0.00136 0.00000 -0.00698 -0.00675 2.87528 R11 4.05252 -0.02577 0.00000 0.00000 0.00000 4.05252 R12 2.08426 -0.00490 0.00000 -0.02620 -0.02456 2.05971 R13 2.07727 0.00013 0.00000 -0.00011 -0.00011 2.07716 R14 2.91663 -0.00060 0.00000 0.00495 0.00391 2.92055 R15 8.61220 -0.00383 0.00000 -0.22807 -0.23016 8.38205 R16 2.07548 -0.00013 0.00000 -0.00087 -0.00087 2.07461 R17 2.06731 -0.00186 0.00000 0.00150 0.00237 2.06968 R18 5.31734 -0.00280 0.00000 -0.02512 -0.02229 5.29505 R19 2.08641 -0.00038 0.00000 -0.00025 -0.00025 2.08616 R20 2.06838 0.00091 0.00000 0.00583 0.00888 2.07726 R21 2.68321 0.00503 0.00000 0.02461 0.02203 2.70524 R22 2.68104 0.00116 0.00000 -0.00995 -0.00718 2.67386 R23 2.59947 0.00680 0.00000 0.02952 0.02821 2.62768 R24 2.69306 0.00180 0.00000 -0.00702 -0.00459 2.68848 R25 2.04611 0.00010 0.00000 0.00099 0.00099 2.04710 R26 2.73545 0.00375 0.00000 0.00866 0.00672 2.74216 R27 2.05919 0.00000 0.00000 -0.00056 -0.00056 2.05864 A1 2.03476 0.00033 0.00000 0.00159 0.00174 2.03649 A2 2.12621 -0.00021 0.00000 -0.00119 -0.00136 2.12485 A3 2.11774 -0.00015 0.00000 -0.00087 -0.00088 2.11687 A4 2.04432 -0.00027 0.00000 0.00435 0.00276 2.04708 A5 2.11322 -0.00006 0.00000 -0.00061 -0.00008 2.11314 A6 2.09711 0.00024 0.00000 -0.00124 -0.00058 2.09653 A7 2.06607 0.00023 0.00000 -0.00266 -0.00200 2.06406 A8 2.05924 0.00059 0.00000 0.00734 0.00611 2.06534 A9 1.65527 -0.00176 0.00000 0.01699 0.01916 1.67442 A10 2.00959 -0.00097 0.00000 -0.00560 -0.00417 2.00543 A11 1.79376 0.00030 0.00000 -0.00006 -0.00208 1.79168 A12 1.77770 0.00181 0.00000 -0.01505 -0.01693 1.76076 A13 2.05740 -0.00054 0.00000 -0.00402 -0.00319 2.05421 A14 1.95495 0.00027 0.00000 0.00821 0.00779 1.96273 A15 1.77329 -0.00052 0.00000 0.00615 0.00676 1.78005 A16 2.03962 -0.00025 0.00000 -0.00013 -0.00102 2.03861 A17 1.78367 0.00033 0.00000 0.00188 0.00214 1.78581 A18 1.79947 0.00096 0.00000 -0.01407 -0.01426 1.78521 A19 1.98419 -0.00105 0.00000 -0.02342 -0.02142 1.96277 A20 1.85993 0.00088 0.00000 0.01192 0.01259 1.87252 A21 1.89483 -0.00070 0.00000 0.01445 0.01143 1.90626 A22 1.85146 -0.00030 0.00000 0.00253 0.00120 1.85266 A23 1.95689 0.00053 0.00000 -0.00209 -0.00245 1.95444 A24 1.91293 0.00076 0.00000 -0.00272 -0.00057 1.91236 A25 1.48865 0.00087 0.00000 0.07756 0.07721 1.56586 A26 1.94715 -0.00153 0.00000 -0.00524 -0.00236 1.94480 A27 1.89288 0.00163 0.00000 0.01808 0.01515 1.90803 A28 1.98443 -0.00157 0.00000 -0.05192 -0.04855 1.93588 A29 1.92925 0.00016 0.00000 -0.00937 -0.00810 1.92114 A30 1.84007 0.00123 0.00000 0.04671 0.03650 1.87657 A31 1.86844 0.00011 0.00000 0.00184 0.00762 1.87606 A32 2.57129 0.00275 0.00000 0.11237 0.10134 2.67263 A33 1.92984 -0.00110 0.00000 -0.00883 -0.00741 1.92243 A34 1.90139 0.00096 0.00000 0.00510 0.00446 1.90585 A35 1.93907 -0.00077 0.00000 -0.00847 -0.00782 1.93125 A36 1.87757 0.00157 0.00000 0.01555 0.01391 1.89148 A37 1.93627 0.00285 0.00000 0.01095 0.01148 1.94775 A38 1.87755 -0.00353 0.00000 -0.01365 -0.01421 1.86335 A39 0.42965 0.00044 0.00000 0.05814 0.05231 0.48196 A40 1.27334 -0.00338 0.00000 0.00220 0.00255 1.27589 A41 1.42303 -0.00408 0.00000 -0.01384 -0.01942 1.40361 A42 1.85425 0.00134 0.00000 0.00341 0.00396 1.85820 A43 1.82587 0.00537 0.00000 0.02164 0.02151 1.84739 A44 1.90364 0.00061 0.00000 -0.00029 -0.00317 1.90046 A45 1.71004 -0.00023 0.00000 0.00828 0.00982 1.71986 A46 1.77947 0.00096 0.00000 0.01079 0.00962 1.78909 A47 1.99930 0.00000 0.00000 -0.00080 -0.00122 1.99808 A48 1.90679 -0.00068 0.00000 -0.00931 -0.00789 1.89891 A49 2.12659 -0.00026 0.00000 -0.00367 -0.00317 2.12341 A50 2.02680 0.00359 0.00000 -0.00760 -0.00857 2.01823 A51 1.86268 0.00015 0.00000 0.00386 0.00450 1.86718 A52 1.69430 -0.00168 0.00000 -0.00167 -0.00065 1.69365 A53 1.81611 -0.00192 0.00000 0.00650 0.00529 1.82140 A54 1.96997 -0.00045 0.00000 -0.00441 -0.00287 1.96710 A55 2.10143 0.00094 0.00000 0.00221 0.00115 2.10258 D1 -0.14949 -0.00007 0.00000 0.01409 0.01299 -0.13650 D2 -3.03700 0.00027 0.00000 0.00330 0.00369 -3.03331 D3 2.89177 -0.00043 0.00000 0.00888 0.00751 2.89928 D4 0.00426 -0.00010 0.00000 -0.00191 -0.00179 0.00247 D5 3.07394 -0.00037 0.00000 0.00205 0.00203 3.07597 D6 -0.76708 -0.00113 0.00000 0.00747 0.00646 -0.76062 D7 1.14278 -0.00021 0.00000 -0.00249 -0.00355 1.13922 D8 0.03216 -0.00001 0.00000 0.00725 0.00751 0.03967 D9 2.47432 -0.00077 0.00000 0.01268 0.01194 2.48627 D10 -1.89901 0.00016 0.00000 0.00272 0.00193 -1.89707 D11 -2.98537 0.00048 0.00000 -0.01064 -0.00807 -2.99343 D12 0.74096 0.00107 0.00000 -0.00717 -0.00658 0.73438 D13 -1.11202 -0.00015 0.00000 -0.00133 0.00037 -1.11165 D14 -0.09539 0.00010 0.00000 0.00013 0.00121 -0.09418 D15 -2.65224 0.00069 0.00000 0.00360 0.00269 -2.64955 D16 1.77796 -0.00053 0.00000 0.00944 0.00965 1.78761 D17 -0.35605 -0.00048 0.00000 -0.01707 -0.01662 -0.37267 D18 1.77282 -0.00016 0.00000 -0.01995 -0.01806 1.75476 D19 -2.43421 0.00012 0.00000 -0.03764 -0.02849 -2.46270 D20 -2.93138 -0.00028 0.00000 -0.01449 -0.01575 -2.94713 D21 -0.80251 0.00004 0.00000 -0.01737 -0.01719 -0.81970 D22 1.27364 0.00032 0.00000 -0.03506 -0.02762 1.24603 D23 1.42547 -0.00129 0.00000 -0.00348 -0.00208 1.42339 D24 -2.72885 -0.00097 0.00000 -0.00636 -0.00352 -2.73236 D25 -0.65269 -0.00069 0.00000 -0.02405 -0.01394 -0.66663 D26 -2.85805 -0.00051 0.00000 -0.05099 -0.05045 -2.90850 D27 -0.77243 -0.00040 0.00000 -0.04803 -0.04827 -0.82070 D28 1.41007 -0.00045 0.00000 -0.04556 -0.04490 1.36517 D29 -0.75407 -0.00075 0.00000 -0.04848 -0.04698 -0.80104 D30 1.33155 -0.00063 0.00000 -0.04552 -0.04480 1.28675 D31 -2.76913 -0.00068 0.00000 -0.04305 -0.04142 -2.81056 D32 1.33194 -0.00101 0.00000 -0.06031 -0.05852 1.27342 D33 -2.86562 -0.00090 0.00000 -0.05736 -0.05634 -2.92196 D34 -0.68312 -0.00095 0.00000 -0.05489 -0.05296 -0.73609 D35 -3.01256 0.00043 0.00000 -0.03828 -0.03826 -3.05081 D36 -0.97940 0.00005 0.00000 -0.04048 -0.04072 -1.02012 D37 1.07973 0.00105 0.00000 -0.02980 -0.02837 1.05136 D38 -0.56271 -0.00045 0.00000 -0.03464 -0.03485 -0.59756 D39 1.47045 -0.00083 0.00000 -0.03684 -0.03731 1.43314 D40 -2.75361 0.00017 0.00000 -0.02616 -0.02496 -2.77857 D41 1.37747 0.00044 0.00000 -0.04135 -0.04168 1.33579 D42 -2.87256 0.00006 0.00000 -0.04354 -0.04414 -2.91670 D43 -0.81343 0.00107 0.00000 -0.03287 -0.03179 -0.84522 D44 -2.60458 -0.00080 0.00000 -0.04457 -0.04141 -2.64600 D45 -0.58949 -0.00106 0.00000 -0.03810 -0.03661 -0.62610 D46 1.58756 -0.00072 0.00000 -0.03503 -0.03402 1.55354 D47 1.54592 -0.00013 0.00000 -0.04327 -0.04137 1.50455 D48 -2.72217 -0.00039 0.00000 -0.03679 -0.03657 -2.75874 D49 -0.54513 -0.00006 0.00000 -0.03372 -0.03398 -0.57910 D50 -0.57752 -0.00037 0.00000 -0.03830 -0.03551 -0.61303 D51 1.43758 -0.00063 0.00000 -0.03182 -0.03071 1.40687 D52 -2.66856 -0.00030 0.00000 -0.02875 -0.02811 -2.69667 D53 -1.47689 0.00069 0.00000 0.00222 -0.00090 -1.47779 D54 2.76819 0.00038 0.00000 -0.00119 -0.00536 2.76284 D55 0.68062 -0.00065 0.00000 0.00169 -0.00404 0.67658 D56 -0.49687 0.00014 0.00000 0.03310 0.03126 -0.46561 D57 -2.60462 -0.00101 0.00000 0.02009 0.01919 -2.58544 D58 1.66519 -0.00189 0.00000 -0.00302 -0.00601 1.65918 D59 -2.70366 0.00166 0.00000 0.05407 0.05219 -2.65147 D60 1.47177 0.00051 0.00000 0.04106 0.04012 1.51189 D61 -0.54160 -0.00038 0.00000 0.01795 0.01492 -0.52668 D62 1.52829 0.00122 0.00000 0.05395 0.05257 1.58086 D63 -0.57946 0.00006 0.00000 0.04094 0.04050 -0.53896 D64 -2.59283 -0.00082 0.00000 0.01783 0.01530 -2.57753 D65 -0.82508 0.00154 0.00000 0.06830 0.06905 -0.75603 D66 1.04974 -0.00150 0.00000 -0.03147 -0.02800 1.02174 D67 0.19639 -0.00002 0.00000 0.21132 0.21380 0.41019 D68 -1.94191 0.00198 0.00000 0.21685 0.22176 -1.72015 D69 2.28646 0.00114 0.00000 0.20377 0.20872 2.49519 D70 1.91711 -0.00157 0.00000 -0.17302 -0.17714 1.73996 D71 0.74315 -0.00282 0.00000 -0.25424 -0.25530 0.48785 D72 2.53095 -0.00055 0.00000 0.00802 0.01056 2.54151 D73 2.94446 0.00056 0.00000 0.07835 0.07509 3.01955 D74 -1.67783 0.00094 0.00000 0.01855 0.02011 -1.65772 D75 -1.26432 0.00205 0.00000 0.08887 0.08463 -1.17969 D76 0.37139 -0.00079 0.00000 0.01743 0.01780 0.38919 D77 0.78489 0.00032 0.00000 0.08775 0.08233 0.86722 D78 -1.82182 0.00095 0.00000 0.03567 0.03517 -1.78666 D79 2.36880 0.00081 0.00000 0.03439 0.03338 2.40219 D80 0.28179 -0.00149 0.00000 0.02041 0.02008 0.30187 D81 1.59573 -0.00071 0.00000 -0.00680 -0.00579 1.58994 D82 -2.53318 -0.00063 0.00000 -0.01638 -0.01276 -2.54594 D83 -0.48395 0.00075 0.00000 0.00033 0.00185 -0.48211 D84 -1.90044 -0.00088 0.00000 -0.04656 -0.04514 -1.94558 D85 2.48689 -0.00097 0.00000 -0.05604 -0.05455 2.43234 D86 0.03103 0.00021 0.00000 -0.03873 -0.03941 -0.00838 D87 2.52532 0.00080 0.00000 -0.01230 -0.01532 2.50999 D88 0.48417 0.00001 0.00000 -0.01744 -0.01987 0.46431 D89 -1.82329 0.00063 0.00000 -0.02232 -0.02351 -1.84680 D90 -0.46512 -0.00126 0.00000 0.04582 0.04535 -0.41976 D91 1.68712 0.00196 0.00000 0.04236 0.04046 1.72758 D92 -2.36739 0.00028 0.00000 0.04400 0.04231 -2.32508 D93 -2.47787 -0.00214 0.00000 0.04461 0.04746 -2.43041 D94 -0.32563 0.00108 0.00000 0.04115 0.04257 -0.28306 D95 1.90304 -0.00060 0.00000 0.04279 0.04442 1.94746 D96 1.40883 -0.00096 0.00000 0.06236 0.06322 1.47205 D97 -2.72212 0.00227 0.00000 0.05890 0.05833 -2.66379 D98 -0.49345 0.00058 0.00000 0.06054 0.06018 -0.43327 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.182365 0.001800 NO RMS Displacement 0.036975 0.001200 NO Predicted change in Energy=-3.703585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365147 0.156881 -0.087692 2 6 0 0.337579 1.520505 0.062053 3 6 0 -0.677245 2.069024 0.920160 4 6 0 -0.514037 -0.606308 0.764308 5 1 0 0.942678 -0.320619 -0.875766 6 1 0 0.895048 2.170784 -0.609497 7 1 0 -0.805073 3.150202 0.941771 8 1 0 -0.551800 -1.684068 0.616617 9 6 0 -0.503722 -0.110865 2.202880 10 1 0 -1.096769 -0.741827 2.864826 11 1 0 0.532315 -0.177714 2.563950 12 6 0 -0.969792 1.362275 2.237001 13 1 0 -0.469650 1.896867 3.055115 14 1 0 -2.043869 1.363387 2.451189 15 6 0 -4.318026 1.084462 0.782373 16 1 0 -5.127554 0.808723 0.084278 17 1 0 -4.741135 1.505203 1.705566 18 8 0 -3.488511 2.078831 0.172070 19 8 0 -3.488816 -0.030302 1.050305 20 6 0 -2.343281 1.422531 -0.265229 21 1 0 -1.984624 1.743843 -1.235599 22 6 0 -2.448695 0.017254 0.080819 23 1 0 -2.564526 -0.736119 -0.697492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372097 0.000000 3 C 2.399716 1.437737 0.000000 4 C 1.442681 2.396194 2.684834 0.000000 5 H 1.087479 2.152995 3.399985 2.212121 0.000000 6 H 2.146830 1.088400 2.195976 3.403690 2.506044 7 H 3.374785 2.176113 1.088923 3.771944 4.290067 8 H 2.173922 3.371620 3.767437 1.088488 2.513894 9 C 2.464414 2.819981 2.535231 1.521532 3.407951 10 H 3.415002 3.876988 3.443633 2.184060 4.281214 11 H 2.677891 3.030075 3.035278 2.125384 3.467054 12 C 2.939257 2.542568 1.522874 2.500372 4.022312 13 H 3.688044 3.122769 2.151921 3.393472 4.729031 14 H 3.702016 3.376973 2.170169 3.010922 4.777444 15 C 4.852785 4.731136 3.774074 4.162855 5.691984 16 H 5.533917 5.511334 4.700246 4.873324 6.248585 17 H 5.577442 5.338043 4.177315 4.817967 6.504048 18 O 4.314168 3.868177 2.909115 4.050705 5.146917 19 O 4.022823 4.245344 3.511274 3.043499 4.840679 20 C 2.994824 2.702539 2.144476 2.919292 3.769463 21 H 3.059014 2.669533 2.542102 3.418401 3.600081 22 C 2.822339 3.165981 2.837656 2.144502 3.539862 23 H 3.122866 3.753861 3.747994 2.521550 3.536227 6 7 8 9 10 6 H 0.000000 7 H 2.501220 0.000000 8 H 4.296116 4.851808 0.000000 9 C 3.882261 3.509383 2.234616 0.000000 10 H 4.951925 4.350990 2.497850 1.089950 0.000000 11 H 3.964566 3.936381 2.690078 1.099188 1.750047 12 C 3.497694 2.213918 3.475712 1.545486 2.199440 13 H 3.920053 2.479835 4.333142 2.181388 2.718859 14 H 4.319366 2.646822 3.857319 2.146422 2.345212 15 C 5.503956 4.078422 4.677252 4.242117 4.248346 16 H 6.213555 4.990156 5.237835 5.168552 5.136427 17 H 6.129362 4.333820 5.376597 4.562309 4.435588 18 O 4.453638 2.990169 4.793882 4.222312 4.574656 19 O 5.178609 4.162915 3.398395 3.200891 3.085555 20 C 3.341433 2.609172 3.692968 3.439017 4.004433 21 H 2.977716 2.847828 4.151417 4.178056 4.876508 22 C 4.036687 3.641166 2.603802 2.881402 3.186630 23 H 4.519567 4.570158 2.583903 3.612480 3.852851 11 12 13 14 15 11 H 0.000000 12 C 2.175957 0.000000 13 H 2.355644 1.097834 0.000000 14 H 3.004069 1.095226 1.768473 0.000000 15 C 5.319108 3.661120 4.542616 2.834525 0.000000 16 H 6.257471 4.714618 5.630808 3.926707 1.103949 17 H 5.601635 3.811284 4.496696 2.802019 1.099241 18 O 5.194240 3.334867 4.178347 2.791636 1.431550 19 O 4.299111 3.113359 4.104706 2.448003 1.414947 20 C 4.339826 2.855041 3.841897 2.733509 2.260836 21 H 4.946103 3.637916 4.552888 3.706840 3.154640 22 C 3.884633 2.940299 4.036831 2.755832 2.263959 23 H 4.532025 3.944323 5.040157 3.820104 2.929040 16 17 18 19 20 16 H 0.000000 17 H 1.806371 0.000000 18 O 2.075414 2.061487 0.000000 19 O 2.079094 2.086971 2.284675 0.000000 20 C 2.872471 3.104928 1.390508 2.270156 0.000000 21 H 3.534761 4.038038 2.086965 3.261218 1.083279 22 C 2.793335 3.179478 2.310767 1.422680 1.451091 23 H 3.093026 3.941553 3.087690 2.099353 2.212593 21 22 23 21 H 0.000000 22 C 2.220231 0.000000 23 H 2.603086 1.089383 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061492 0.221258 -1.039707 2 6 0 1.861956 1.267602 -0.174836 3 6 0 0.853356 1.103661 0.836568 4 6 0 1.363505 -1.006120 -0.743590 5 1 0 2.634128 0.338189 -1.956781 6 1 0 2.271693 2.254263 -0.382755 7 1 0 0.582812 1.968805 1.439962 8 1 0 1.460075 -1.826685 -1.452217 9 6 0 1.420448 -1.365196 0.733868 10 1 0 0.972204 -2.336245 0.943944 11 1 0 2.481281 -1.452375 1.008179 12 6 0 0.763887 -0.234540 1.557927 13 1 0 1.250318 -0.151795 2.538630 14 1 0 -0.280192 -0.516377 1.731094 15 6 0 -2.620527 -0.208062 0.161920 16 1 0 -3.438006 -0.188849 -0.579742 17 1 0 -3.022303 -0.420407 1.162828 18 8 0 -1.983720 1.073651 0.193878 19 8 0 -1.629828 -1.146739 -0.211544 20 6 0 -0.798518 0.942874 -0.521459 21 1 0 -0.564332 1.785897 -1.160178 22 6 0 -0.685532 -0.424728 -0.993224 23 1 0 -0.759697 -0.650210 -2.056433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9864441 0.9929337 0.9217382 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 649.8624665461 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= 1.13D-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= 0.999394 0.033591 0.002350 0.008815 Ang= 3.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485963407 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0098 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 -0.001105351 -0.000208967 0.000635634 2 6 -0.000995040 -0.000653566 -0.000003247 3 6 -0.020934551 -0.008281686 -0.018386844 4 6 -0.025856518 0.009232542 -0.010105457 5 1 -0.000041776 -0.000026729 0.000027985 6 1 0.000046538 -0.000071016 -0.000000711 7 1 0.000247132 0.000073112 -0.000812533 8 1 0.000359929 -0.000074590 0.000429861 9 6 0.002421275 0.002287319 -0.001352749 10 1 -0.005016270 -0.000171599 0.000358817 11 1 0.000156559 -0.000456217 -0.000133935 12 6 -0.001541656 -0.004243006 0.002584883 13 1 -0.000568354 -0.000311168 0.000320276 14 1 0.000881607 0.006306549 0.000251669 15 6 0.002564346 0.002606401 0.000316646 16 1 0.000317488 0.000496707 -0.000219953 17 1 0.002835876 -0.005338145 -0.000906571 18 8 0.001353785 -0.002134185 0.001088630 19 8 -0.000142433 -0.001225701 -0.000489486 20 6 0.021270187 0.009995505 0.017274391 21 1 -0.001561066 0.000834653 -0.000223731 22 6 0.024459244 -0.008699931 0.009450294 23 1 0.000849047 0.000063718 -0.000103868 ------------------------------------------------------------------- Cartesian Forces: Max 0.025856518 RMS 0.007112085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026332761 RMS 0.002986025 Search for a saddle point. Step number 36 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 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00451 0.00109 0.00504 0.01182 0.01330 Eigenvalues --- 0.01375 0.01429 0.01540 0.01713 0.02031 Eigenvalues --- 0.02214 0.02344 0.02409 0.02572 0.02897 Eigenvalues --- 0.03202 0.03404 0.03503 0.03836 0.04255 Eigenvalues --- 0.04545 0.04881 0.05109 0.05236 0.05271 Eigenvalues --- 0.05680 0.06113 0.06461 0.07693 0.08197 Eigenvalues --- 0.08805 0.09321 0.10655 0.11681 0.11754 Eigenvalues --- 0.12228 0.14746 0.15858 0.16619 0.18125 Eigenvalues --- 0.22095 0.23536 0.24243 0.25889 0.26667 Eigenvalues --- 0.28056 0.28739 0.30338 0.30828 0.31173 Eigenvalues --- 0.32633 0.33638 0.35158 0.35167 0.36023 Eigenvalues --- 0.36115 0.38807 0.38912 0.40253 0.40421 Eigenvalues --- 0.424571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D71 D70 R18 D67 D69 1 0.35169 0.32578 -0.31262 -0.29822 -0.28203 D68 D80 D84 D78 D79 1 -0.26135 -0.14470 0.14114 -0.13528 -0.13357 RFO step: Lambda0=1.606006798D-03 Lambda=-2.57005259D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.02235088 RMS(Int)= 0.00117231 Iteration 2 RMS(Cart)= 0.00100168 RMS(Int)= 0.00017439 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00017439 Iteration 1 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000668 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59289 -0.00234 0.00000 -0.00179 -0.00182 2.59107 R2 2.72627 -0.00163 0.00000 -0.00189 -0.00192 2.72435 R3 2.05504 -0.00003 0.00000 -0.00001 -0.00001 2.05503 R4 2.71693 -0.00206 0.00000 -0.00159 -0.00158 2.71535 R5 2.05678 -0.00002 0.00000 0.00001 0.00001 2.05679 R6 2.05777 0.00003 0.00000 0.00013 0.00013 2.05790 R7 2.87782 0.00258 0.00000 0.00024 0.00021 2.87803 R8 4.05247 -0.02633 0.00000 0.00000 0.00000 4.05248 R9 2.05694 0.00000 0.00000 0.00017 0.00017 2.05711 R10 2.87528 0.00029 0.00000 0.00043 0.00053 2.87581 R11 4.05252 -0.02614 0.00000 0.00000 0.00000 4.05252 R12 2.05971 0.00304 0.00000 -0.00418 -0.00440 2.05530 R13 2.07716 0.00013 0.00000 0.00003 0.00003 2.07720 R14 2.92055 -0.00059 0.00000 0.00073 0.00076 2.92131 R15 8.38205 -0.00489 0.00000 -0.19654 -0.19661 8.18543 R16 2.07461 -0.00017 0.00000 -0.00058 -0.00058 2.07403 R17 2.06968 -0.00388 0.00000 -0.00020 0.00000 2.06968 R18 5.29505 -0.00333 0.00000 -0.21350 -0.21337 5.08168 R19 2.08616 -0.00022 0.00000 -0.00078 -0.00078 2.08538 R20 2.07726 -0.00113 0.00000 -0.00062 -0.00078 2.07649 R21 2.70524 -0.00155 0.00000 0.00406 0.00419 2.70943 R22 2.67386 0.00146 0.00000 -0.00228 -0.00245 2.67141 R23 2.62768 -0.00166 0.00000 0.00158 0.00167 2.62935 R24 2.68848 0.00032 0.00000 -0.00427 -0.00443 2.68405 R25 2.04710 -0.00007 0.00000 -0.00020 -0.00020 2.04690 R26 2.74216 0.00302 0.00000 -0.00084 -0.00080 2.74136 R27 2.05864 -0.00006 0.00000 -0.00019 -0.00019 2.05844 A1 2.03649 0.00058 0.00000 0.00035 0.00033 2.03682 A2 2.12485 -0.00030 0.00000 0.00034 0.00036 2.12520 A3 2.11687 -0.00032 0.00000 -0.00067 -0.00066 2.11620 A4 2.04708 -0.00094 0.00000 -0.00086 -0.00083 2.04625 A5 2.11314 0.00032 0.00000 0.00056 0.00055 2.11369 A6 2.09653 0.00052 0.00000 0.00073 0.00071 2.09724 A7 2.06406 -0.00018 0.00000 -0.00070 -0.00070 2.06337 A8 2.06534 0.00062 0.00000 0.00139 0.00146 2.06680 A9 1.67442 -0.00172 0.00000 0.00302 0.00295 1.67737 A10 2.00543 -0.00044 0.00000 -0.00115 -0.00125 2.00418 A11 1.79168 0.00049 0.00000 0.00022 0.00034 1.79202 A12 1.76076 0.00129 0.00000 -0.00241 -0.00240 1.75837 A13 2.05421 -0.00067 0.00000 -0.00249 -0.00252 2.05169 A14 1.96273 0.00085 0.00000 0.00338 0.00340 1.96613 A15 1.78005 -0.00126 0.00000 0.00784 0.00780 1.78786 A16 2.03861 -0.00051 0.00000 -0.00110 -0.00104 2.03757 A17 1.78581 0.00051 0.00000 0.00166 0.00165 1.78746 A18 1.78521 0.00123 0.00000 -0.00929 -0.00932 1.77589 A19 1.96277 -0.00031 0.00000 -0.00033 -0.00021 1.96257 A20 1.87252 0.00057 0.00000 0.00349 0.00347 1.87599 A21 1.90626 -0.00142 0.00000 -0.00061 -0.00058 1.90568 A22 1.85266 -0.00020 0.00000 0.00154 0.00159 1.85425 A23 1.95444 0.00087 0.00000 -0.00997 -0.01017 1.94427 A24 1.91236 0.00056 0.00000 0.00682 0.00679 1.91915 A25 1.56586 -0.00208 0.00000 0.01679 0.01623 1.58209 A26 1.94480 -0.00058 0.00000 0.00049 0.00042 1.94522 A27 1.90803 0.00072 0.00000 0.00486 0.00495 1.91298 A28 1.93588 -0.00047 0.00000 -0.01441 -0.01471 1.92117 A29 1.92114 0.00059 0.00000 0.00103 0.00093 1.92207 A30 1.87657 0.00021 0.00000 0.00283 0.00334 1.87991 A31 1.87606 -0.00047 0.00000 0.00531 0.00513 1.88119 A32 2.67263 -0.00186 0.00000 0.04085 0.04071 2.71334 A33 1.92243 -0.00102 0.00000 -0.00034 -0.00036 1.92207 A34 1.90585 -0.00008 0.00000 0.00030 0.00031 1.90616 A35 1.93125 0.00000 0.00000 0.00127 0.00143 1.93268 A36 1.89148 0.00046 0.00000 0.00218 0.00267 1.89415 A37 1.94775 0.00099 0.00000 -0.00561 -0.00593 1.94183 A38 1.86335 -0.00033 0.00000 0.00241 0.00209 1.86544 A39 0.48196 0.00076 0.00000 0.01001 0.01050 0.49246 A40 1.27589 -0.00256 0.00000 0.03226 0.03192 1.30781 A41 1.40361 -0.00268 0.00000 0.03496 0.03487 1.43848 A42 1.85820 0.00127 0.00000 0.00628 0.00540 1.86360 A43 1.84739 0.00008 0.00000 0.01135 0.01092 1.85831 A44 1.90046 0.00096 0.00000 0.00128 0.00145 1.90192 A45 1.71986 -0.00090 0.00000 0.00495 0.00488 1.72474 A46 1.78909 0.00142 0.00000 -0.00095 -0.00092 1.78817 A47 1.99808 -0.00081 0.00000 -0.00313 -0.00299 1.99509 A48 1.89891 -0.00024 0.00000 -0.00193 -0.00217 1.89674 A49 2.12341 0.00004 0.00000 0.00115 0.00115 2.12456 A50 2.01823 0.00228 0.00000 -0.00805 -0.00795 2.01028 A51 1.86718 0.00060 0.00000 -0.00278 -0.00283 1.86435 A52 1.69365 -0.00168 0.00000 0.00200 0.00204 1.69569 A53 1.82140 -0.00101 0.00000 0.00169 0.00162 1.82302 A54 1.96710 -0.00044 0.00000 0.00103 0.00095 1.96805 A55 2.10258 0.00066 0.00000 0.00480 0.00484 2.10742 D1 -0.13650 -0.00008 0.00000 0.00326 0.00332 -0.13318 D2 -3.03331 0.00028 0.00000 0.00123 0.00123 -3.03208 D3 2.89928 -0.00051 0.00000 0.00344 0.00349 2.90277 D4 0.00247 -0.00014 0.00000 0.00141 0.00139 0.00386 D5 3.07597 -0.00060 0.00000 -0.00074 -0.00079 3.07518 D6 -0.76062 -0.00120 0.00000 -0.00134 -0.00130 -0.76192 D7 1.13922 -0.00012 0.00000 -0.00673 -0.00672 1.13251 D8 0.03967 -0.00018 0.00000 -0.00098 -0.00102 0.03865 D9 2.48627 -0.00078 0.00000 -0.00158 -0.00154 2.48473 D10 -1.89707 0.00030 0.00000 -0.00697 -0.00695 -1.90402 D11 -2.99343 0.00055 0.00000 -0.00128 -0.00142 -2.99485 D12 0.73438 0.00069 0.00000 -0.00008 -0.00013 0.73425 D13 -1.11165 0.00004 0.00000 0.00058 0.00054 -1.11110 D14 -0.09418 0.00016 0.00000 0.00070 0.00063 -0.09355 D15 -2.64955 0.00030 0.00000 0.00190 0.00192 -2.64763 D16 1.78761 -0.00035 0.00000 0.00257 0.00259 1.79020 D17 -0.37267 -0.00062 0.00000 -0.00603 -0.00601 -0.37868 D18 1.75476 0.00023 0.00000 -0.00110 -0.00117 1.75359 D19 -2.46270 -0.00018 0.00000 -0.00026 -0.00072 -2.46341 D20 -2.94713 -0.00055 0.00000 -0.00497 -0.00491 -2.95204 D21 -0.81970 0.00029 0.00000 -0.00005 -0.00007 -0.81977 D22 1.24603 -0.00012 0.00000 0.00079 0.00039 1.24642 D23 1.42339 -0.00168 0.00000 -0.00346 -0.00350 1.41989 D24 -2.73236 -0.00083 0.00000 0.00147 0.00134 -2.73102 D25 -0.66663 -0.00125 0.00000 0.00230 0.00180 -0.66484 D26 -2.90850 0.00061 0.00000 0.00363 0.00340 -2.90510 D27 -0.82070 -0.00037 0.00000 0.00297 0.00294 -0.81776 D28 1.36517 -0.00019 0.00000 0.00576 0.00571 1.37088 D29 -0.80104 -0.00001 0.00000 0.00393 0.00371 -0.79733 D30 1.28675 -0.00099 0.00000 0.00327 0.00325 1.29000 D31 -2.81056 -0.00081 0.00000 0.00605 0.00602 -2.80454 D32 1.27342 0.00015 0.00000 0.00189 0.00161 1.27503 D33 -2.92196 -0.00083 0.00000 0.00123 0.00114 -2.92082 D34 -0.73609 -0.00065 0.00000 0.00402 0.00392 -0.73217 D35 -3.05081 0.00034 0.00000 -0.01939 -0.01956 -3.07038 D36 -1.02012 0.00028 0.00000 -0.01556 -0.01560 -1.03572 D37 1.05136 0.00051 0.00000 -0.00578 -0.00583 1.04552 D38 -0.59756 -0.00032 0.00000 -0.02061 -0.02072 -0.61828 D39 1.43314 -0.00038 0.00000 -0.01677 -0.01676 1.41638 D40 -2.77857 -0.00016 0.00000 -0.00699 -0.00700 -2.78557 D41 1.33579 0.00084 0.00000 -0.02487 -0.02497 1.31083 D42 -2.91670 0.00078 0.00000 -0.02103 -0.02100 -2.93770 D43 -0.84522 0.00100 0.00000 -0.01125 -0.01124 -0.85646 D44 -2.64600 -0.00183 0.00000 0.01484 0.01476 -2.63124 D45 -0.62610 -0.00138 0.00000 0.01047 0.01038 -0.61571 D46 1.55354 -0.00121 0.00000 0.01569 0.01564 1.56918 D47 1.50455 -0.00080 0.00000 0.01385 0.01379 1.51833 D48 -2.75874 -0.00036 0.00000 0.00948 0.00941 -2.74933 D49 -0.57910 -0.00018 0.00000 0.01470 0.01467 -0.56443 D50 -0.61303 -0.00092 0.00000 0.01801 0.01789 -0.59514 D51 1.40687 -0.00047 0.00000 0.01364 0.01351 1.42038 D52 -2.69667 -0.00030 0.00000 0.01886 0.01877 -2.67791 D53 -1.47779 0.00177 0.00000 -0.01923 -0.01911 -1.49689 D54 2.76284 0.00136 0.00000 -0.02421 -0.02417 2.73867 D55 0.67658 0.00031 0.00000 -0.02788 -0.02769 0.64888 D56 -0.46561 0.00043 0.00000 0.00895 0.00899 -0.45662 D57 -2.58544 -0.00049 0.00000 0.00176 0.00179 -2.58364 D58 1.65918 -0.00037 0.00000 -0.00673 -0.00676 1.65242 D59 -2.65147 0.00127 0.00000 0.01692 0.01684 -2.63463 D60 1.51189 0.00035 0.00000 0.00973 0.00964 1.52153 D61 -0.52668 0.00047 0.00000 0.00124 0.00109 -0.52559 D62 1.58086 0.00062 0.00000 0.01673 0.01678 1.59765 D63 -0.53896 -0.00030 0.00000 0.00955 0.00959 -0.52937 D64 -2.57753 -0.00018 0.00000 0.00106 0.00104 -2.57649 D65 -0.75603 -0.00033 0.00000 0.03505 0.03517 -0.72086 D66 1.02174 -0.00180 0.00000 0.04228 0.04263 1.06437 D67 0.41019 -0.00004 0.00000 -0.02229 -0.02235 0.38784 D68 -1.72015 0.00083 0.00000 -0.01591 -0.01607 -1.73622 D69 2.49519 0.00028 0.00000 -0.02143 -0.02170 2.47348 D70 1.73996 -0.00122 0.00000 0.03697 0.03704 1.77700 D71 0.48785 -0.00116 0.00000 0.02975 0.03002 0.51787 D72 2.54151 -0.00014 0.00000 -0.01897 -0.01941 2.52211 D73 3.01955 0.00101 0.00000 -0.01291 -0.01263 3.00691 D74 -1.65772 -0.00055 0.00000 -0.01748 -0.01762 -1.67534 D75 -1.17969 0.00060 0.00000 -0.01141 -0.01084 -1.19053 D76 0.38919 -0.00010 0.00000 -0.01643 -0.01686 0.37233 D77 0.86722 0.00104 0.00000 -0.01036 -0.01009 0.85714 D78 -1.78666 0.00070 0.00000 -0.06217 -0.06214 -1.84879 D79 2.40219 0.00170 0.00000 -0.06323 -0.06347 2.33872 D80 0.30187 0.00047 0.00000 -0.05911 -0.05906 0.24281 D81 1.58994 -0.00086 0.00000 0.04988 0.04979 1.63972 D82 -2.54594 -0.00147 0.00000 0.04639 0.04617 -2.49977 D83 -0.48211 -0.00057 0.00000 0.04739 0.04737 -0.43473 D84 -1.94558 -0.00235 0.00000 0.04813 0.04814 -1.89744 D85 2.43234 -0.00141 0.00000 0.04297 0.04290 2.47524 D86 -0.00838 -0.00033 0.00000 0.04669 0.04671 0.03834 D87 2.50999 0.00138 0.00000 -0.02366 -0.02383 2.48617 D88 0.46431 0.00010 0.00000 -0.01708 -0.01721 0.44709 D89 -1.84680 0.00037 0.00000 -0.02545 -0.02556 -1.87235 D90 -0.41976 -0.00075 0.00000 -0.00748 -0.00740 -0.42716 D91 1.72758 0.00166 0.00000 -0.01732 -0.01717 1.71041 D92 -2.32508 0.00061 0.00000 -0.01053 -0.01048 -2.33556 D93 -2.43041 -0.00242 0.00000 -0.00768 -0.00773 -2.43813 D94 -0.28306 -0.00001 0.00000 -0.01753 -0.01750 -0.30056 D95 1.94746 -0.00106 0.00000 -0.01074 -0.01081 1.93665 D96 1.47205 -0.00083 0.00000 -0.00145 -0.00144 1.47061 D97 -2.66379 0.00159 0.00000 -0.01129 -0.01122 -2.67500 D98 -0.43327 0.00053 0.00000 -0.00451 -0.00452 -0.43779 Item Value Threshold Converged? Maximum Force 0.003019 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.141860 0.001800 NO RMS Displacement 0.022759 0.001200 NO Predicted change in Energy=-3.910207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377579 0.163588 -0.083121 2 6 0 0.341728 1.526106 0.066105 3 6 0 -0.683988 2.068154 0.913911 4 6 0 -0.508328 -0.603575 0.756540 5 1 0 0.967588 -0.311545 -0.863337 6 1 0 0.903800 2.179532 -0.598526 7 1 0 -0.816702 3.148819 0.935227 8 1 0 -0.537584 -1.681243 0.605623 9 6 0 -0.521336 -0.113204 2.197125 10 1 0 -1.135359 -0.737066 2.842641 11 1 0 0.505578 -0.190239 2.581530 12 6 0 -0.987169 1.360507 2.227991 13 1 0 -0.499603 1.893470 3.054307 14 1 0 -2.065908 1.365056 2.417252 15 6 0 -4.300217 1.089721 0.807559 16 1 0 -5.150546 0.819142 0.158315 17 1 0 -4.666066 1.521535 1.749428 18 8 0 -3.490896 2.068228 0.141819 19 8 0 -3.474711 -0.033034 1.044984 20 6 0 -2.338646 1.414388 -0.283370 21 1 0 -1.977581 1.732765 -1.253698 22 6 0 -2.444239 0.011007 0.068486 23 1 0 -2.561751 -0.749165 -0.702787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371134 0.000000 3 C 2.397575 1.436901 0.000000 4 C 1.441666 2.394752 2.682117 0.000000 5 H 1.087474 2.152330 3.398423 2.210795 0.000000 6 H 2.146295 1.088405 2.195664 3.402351 2.505924 7 H 3.372676 2.174979 1.088992 3.769281 4.288664 8 H 2.171473 3.369177 3.764897 1.088578 2.509873 9 C 2.466614 2.823732 2.536023 1.521814 3.409203 10 H 3.414710 3.874646 3.434092 2.182385 4.282258 11 H 2.691087 3.049599 3.048993 2.128248 3.477827 12 C 2.938774 2.543058 1.522987 2.500414 4.021585 13 H 3.688549 3.126043 2.155413 3.393381 4.728919 14 H 3.696758 3.369057 2.159649 3.009905 4.772354 15 C 4.851062 4.721000 3.747766 4.153104 5.701334 16 H 5.572092 5.538355 4.699053 4.892053 6.305061 17 H 5.535396 5.283143 4.105342 4.773751 6.474935 18 O 4.317795 3.871516 2.911161 4.051188 5.152838 19 O 4.018882 4.237255 3.495755 3.034492 4.842859 20 C 2.997078 2.705369 2.144478 2.916102 3.774439 21 H 3.062572 2.676525 2.546448 3.414417 3.606329 22 C 2.830004 3.171300 2.836385 2.144500 3.551465 23 H 3.139548 3.768056 3.751932 2.523367 3.559990 6 7 8 9 10 6 H 0.000000 7 H 2.500409 0.000000 8 H 4.293384 4.849334 0.000000 9 C 3.886298 3.510045 2.234254 0.000000 10 H 4.950388 4.340491 2.500610 1.087621 0.000000 11 H 3.985869 3.950701 2.686166 1.099206 1.749249 12 C 3.497966 2.213223 3.476556 1.545890 2.190791 13 H 3.923590 2.483334 4.333136 2.182194 2.714536 14 H 4.310157 2.634145 3.859755 2.149281 2.337904 15 C 5.499687 4.048587 4.677224 4.202126 4.182706 16 H 6.251286 4.981284 5.266064 5.143501 5.074358 17 H 6.080235 4.257767 5.348873 4.477900 4.331545 18 O 4.458010 2.991402 4.795383 4.219149 4.551117 19 O 5.173773 4.147439 3.396519 3.171164 3.033117 20 C 3.346375 2.609510 3.690131 3.433513 3.981030 21 H 2.988513 2.853812 4.145614 4.175696 4.856891 22 C 4.044350 3.639503 2.605295 2.871253 3.157327 23 H 4.538522 4.574119 2.584175 3.602393 3.821623 11 12 13 14 15 11 H 0.000000 12 C 2.181306 0.000000 13 H 2.361302 1.097528 0.000000 14 H 3.009729 1.095225 1.771544 0.000000 15 C 5.280239 3.614863 4.487599 2.767500 0.000000 16 H 6.235588 4.680848 5.583208 3.862100 1.103536 17 H 5.510759 3.713386 4.381832 2.689108 1.098829 18 O 5.198525 3.334911 4.178631 2.775363 1.433767 19 O 4.269471 3.086960 4.074317 2.412986 1.413651 20 C 4.344202 2.852425 3.840792 2.714808 2.267883 21 H 4.957116 3.638908 4.557318 3.690378 3.171265 22 C 3.880375 2.933882 4.029938 2.737387 2.270354 23 H 4.528537 3.939477 5.035050 3.801373 2.947017 16 17 18 19 20 16 H 0.000000 17 H 1.805468 0.000000 18 O 2.077240 2.065019 0.000000 19 O 2.078656 2.081407 2.287198 0.000000 20 C 2.907952 3.092027 1.391392 2.269405 0.000000 21 H 3.591127 4.036253 2.085695 3.262420 1.083175 22 C 2.825818 3.169192 2.309335 1.420338 1.450666 23 H 3.146894 3.949377 3.084537 2.097866 2.215095 21 22 23 21 H 0.000000 22 C 2.220448 0.000000 23 H 2.608588 1.089281 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075990 0.235687 -1.017116 2 6 0 1.867285 1.267683 -0.138803 3 6 0 0.844201 1.089459 0.854283 4 6 0 1.367692 -0.992120 -0.754051 5 1 0 2.664637 0.364558 -1.922371 6 1 0 2.284196 2.256017 -0.323213 7 1 0 0.568359 1.945139 1.468798 8 1 0 1.473380 -1.799208 -1.476852 9 6 0 1.396612 -1.381844 0.716731 10 1 0 0.922937 -2.343414 0.900942 11 1 0 2.450436 -1.497628 1.007076 12 6 0 0.739165 -0.259890 1.552649 13 1 0 1.210730 -0.200261 2.541910 14 1 0 -0.312970 -0.526486 1.699128 15 6 0 -2.603920 -0.214083 0.178270 16 1 0 -3.456107 -0.211299 -0.522844 17 1 0 -2.953106 -0.432668 1.196953 18 8 0 -1.986843 1.080095 0.176077 19 8 0 -1.618514 -1.139432 -0.235389 20 6 0 -0.791881 0.954066 -0.525460 21 1 0 -0.551139 1.803876 -1.152464 22 6 0 -0.679755 -0.408325 -1.011000 23 1 0 -0.750831 -0.627728 -2.075586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9858182 0.9979249 0.9253855 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 650.4389499434 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= 1.12D-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= 0.999971 -0.006986 0.002891 0.000791 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486211421 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0098 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 -0.000906771 -0.000652364 0.000244274 2 6 -0.000665688 0.000033332 -0.000224945 3 6 -0.020270174 -0.007572050 -0.018362257 4 6 -0.026235500 0.008346954 -0.009428646 5 1 -0.000074033 -0.000031567 -0.000018594 6 1 0.000045901 -0.000053572 -0.000016845 7 1 0.000206673 0.000108475 -0.000865676 8 1 0.000233488 -0.000119744 0.000556903 9 6 0.001996044 0.003160212 -0.001948705 10 1 -0.005377950 -0.001711592 0.001079936 11 1 0.000139935 0.000056396 -0.000251258 12 6 -0.001696225 -0.003904050 0.001166522 13 1 -0.000638410 -0.000008922 0.000232063 14 1 0.001646050 0.005661552 0.001925926 15 6 0.003090223 0.003289873 -0.000848630 16 1 0.000373484 0.000692612 -0.000422559 17 1 0.002243882 -0.004699622 -0.000897409 18 8 0.001348304 -0.002401242 0.001701952 19 8 -0.000023596 -0.002459160 -0.000315868 20 6 0.019587248 0.009694776 0.017739076 21 1 -0.001570699 0.000852089 -0.000194221 22 6 0.025684743 -0.008524928 0.009368893 23 1 0.000863070 0.000242541 -0.000219933 ------------------------------------------------------------------- Cartesian Forces: Max 0.026235500 RMS 0.007068559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026615533 RMS 0.003014431 Search for a saddle point. Step number 37 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 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00307 0.00074 0.00500 0.01204 0.01330 Eigenvalues --- 0.01379 0.01433 0.01539 0.01722 0.02026 Eigenvalues --- 0.02221 0.02348 0.02407 0.02573 0.02899 Eigenvalues --- 0.03199 0.03404 0.03507 0.03862 0.04260 Eigenvalues --- 0.04547 0.04883 0.05113 0.05241 0.05272 Eigenvalues --- 0.05686 0.06114 0.06465 0.07703 0.08195 Eigenvalues --- 0.08816 0.09329 0.10659 0.11683 0.11766 Eigenvalues --- 0.12229 0.14830 0.15893 0.16670 0.18127 Eigenvalues --- 0.22177 0.23598 0.24368 0.25982 0.26739 Eigenvalues --- 0.28221 0.28804 0.30344 0.30850 0.31210 Eigenvalues --- 0.32657 0.33652 0.35159 0.35168 0.36023 Eigenvalues --- 0.36115 0.38807 0.38913 0.40267 0.40422 Eigenvalues --- 0.424641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 D71 D70 D67 D69 1 0.46002 0.34886 0.32501 -0.30854 -0.29129 D68 D58 D61 D64 R18 1 -0.27183 -0.12503 -0.12004 -0.11386 0.09933 RFO step: Lambda0=3.213309036D-03 Lambda=-4.90041844D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.02321616 RMS(Int)= 0.00537325 Iteration 2 RMS(Cart)= 0.00448503 RMS(Int)= 0.00076920 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00076914 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076914 Iteration 1 RMS(Cart)= 0.00004565 RMS(Int)= 0.00002553 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00002823 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00003022 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00003100 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59107 -0.00161 0.00000 -0.00288 -0.00336 2.58771 R2 2.72435 -0.00101 0.00000 0.00246 0.00214 2.72649 R3 2.05503 -0.00001 0.00000 -0.00007 -0.00007 2.05495 R4 2.71535 -0.00180 0.00000 0.00329 0.00322 2.71857 R5 2.05679 0.00000 0.00000 0.00007 0.00007 2.05686 R6 2.05790 0.00007 0.00000 -0.00012 -0.00012 2.05778 R7 2.87803 0.00285 0.00000 0.00131 0.00171 2.87974 R8 4.05248 -0.02599 0.00000 0.00000 0.00000 4.05248 R9 2.05711 0.00004 0.00000 -0.00015 -0.00015 2.05697 R10 2.87581 0.00013 0.00000 -0.00094 -0.00090 2.87491 R11 4.05252 -0.02662 0.00000 0.00000 0.00000 4.05252 R12 2.05530 0.00449 0.00000 -0.00935 -0.01019 2.04511 R13 2.07720 0.00004 0.00000 -0.00005 -0.00005 2.07715 R14 2.92131 -0.00035 0.00000 -0.00539 -0.00406 2.91724 R15 8.18543 -0.00464 0.00000 0.27080 0.26921 8.45464 R16 2.07403 -0.00011 0.00000 -0.00100 -0.00100 2.07302 R17 2.06968 -0.00407 0.00000 -0.00156 0.00048 2.07015 R18 5.08168 -0.00293 0.00000 0.05894 0.06068 5.14235 R19 2.08538 -0.00021 0.00000 -0.00049 -0.00049 2.08489 R20 2.07649 -0.00090 0.00000 0.00600 0.00549 2.08198 R21 2.70943 -0.00262 0.00000 0.00930 0.00968 2.71911 R22 2.67141 0.00227 0.00000 -0.00133 -0.00167 2.66974 R23 2.62935 -0.00217 0.00000 0.00702 0.00734 2.63669 R24 2.68405 0.00029 0.00000 0.00567 0.00489 2.68894 R25 2.04690 -0.00010 0.00000 -0.00014 -0.00014 2.04677 R26 2.74136 0.00313 0.00000 0.00470 0.00476 2.74612 R27 2.05844 -0.00011 0.00000 0.00091 0.00091 2.05935 A1 2.03682 0.00071 0.00000 -0.00323 -0.00341 2.03341 A2 2.12520 -0.00036 0.00000 0.00195 0.00204 2.12724 A3 2.11620 -0.00039 0.00000 0.00196 0.00204 2.11824 A4 2.04625 -0.00112 0.00000 0.00032 0.00050 2.04675 A5 2.11369 0.00042 0.00000 0.00000 -0.00003 2.11367 A6 2.09724 0.00061 0.00000 -0.00098 -0.00109 2.09615 A7 2.06337 -0.00021 0.00000 -0.00052 -0.00072 2.06265 A8 2.06680 0.00064 0.00000 0.00108 0.00155 2.06835 A9 1.67737 -0.00174 0.00000 -0.00975 -0.01000 1.66737 A10 2.00418 -0.00038 0.00000 0.00009 -0.00023 2.00394 A11 1.79202 0.00065 0.00000 0.00596 0.00644 1.79846 A12 1.75837 0.00106 0.00000 0.00285 0.00272 1.76109 A13 2.05169 -0.00068 0.00000 -0.00153 -0.00171 2.04998 A14 1.96613 0.00080 0.00000 -0.01009 -0.00972 1.95641 A15 1.78786 -0.00140 0.00000 -0.00054 -0.00075 1.78711 A16 2.03757 -0.00039 0.00000 0.00604 0.00596 2.04352 A17 1.78746 0.00059 0.00000 0.00019 0.00044 1.78790 A18 1.77589 0.00121 0.00000 0.00851 0.00825 1.78414 A19 1.96257 -0.00057 0.00000 -0.00071 -0.00069 1.96188 A20 1.87599 0.00050 0.00000 0.00279 0.00296 1.87895 A21 1.90568 -0.00125 0.00000 -0.00523 -0.00557 1.90011 A22 1.85425 -0.00006 0.00000 0.00105 0.00059 1.85483 A23 1.94427 0.00118 0.00000 0.00324 0.00377 1.94803 A24 1.91915 0.00024 0.00000 -0.00095 -0.00088 1.91826 A25 1.58209 -0.00252 0.00000 -0.04321 -0.04340 1.53868 A26 1.94522 -0.00046 0.00000 -0.00603 -0.00707 1.93815 A27 1.91298 0.00051 0.00000 0.01301 0.01367 1.92665 A28 1.92117 -0.00005 0.00000 -0.01955 -0.02180 1.89937 A29 1.92207 0.00078 0.00000 0.00314 0.00286 1.92493 A30 1.87991 -0.00008 0.00000 -0.00479 -0.00149 1.87842 A31 1.88119 -0.00072 0.00000 0.01446 0.01381 1.89499 A32 2.71334 -0.00249 0.00000 0.03475 0.02949 2.74283 A33 1.92207 -0.00090 0.00000 -0.00498 -0.00500 1.91707 A34 1.90616 -0.00028 0.00000 -0.00042 -0.00005 1.90611 A35 1.93268 0.00006 0.00000 -0.00461 -0.00494 1.92774 A36 1.89415 0.00030 0.00000 0.00409 0.00421 1.89836 A37 1.94183 0.00086 0.00000 0.01110 0.01078 1.95261 A38 1.86544 -0.00002 0.00000 -0.00512 -0.00494 1.86050 A39 0.49246 0.00092 0.00000 -0.04047 -0.03842 0.45404 A40 1.30781 -0.00255 0.00000 -0.02975 -0.02972 1.27809 A41 1.43848 -0.00256 0.00000 -0.04227 -0.04209 1.39640 A42 1.86360 0.00130 0.00000 0.00088 0.00027 1.86388 A43 1.85831 -0.00035 0.00000 0.00780 0.00786 1.86617 A44 1.90192 0.00085 0.00000 0.01289 0.01346 1.91538 A45 1.72474 -0.00101 0.00000 0.00132 0.00141 1.72615 A46 1.78817 0.00149 0.00000 -0.00957 -0.01005 1.77813 A47 1.99509 -0.00089 0.00000 -0.00081 -0.00085 1.99424 A48 1.89674 0.00002 0.00000 0.00062 0.00066 1.89740 A49 2.12456 -0.00005 0.00000 -0.00279 -0.00296 2.12160 A50 2.01028 0.00218 0.00000 0.02850 0.02852 2.03880 A51 1.86435 0.00087 0.00000 -0.00364 -0.00371 1.86064 A52 1.69569 -0.00165 0.00000 0.00003 -0.00004 1.69565 A53 1.82302 -0.00111 0.00000 -0.00695 -0.00695 1.81608 A54 1.96805 -0.00045 0.00000 -0.00942 -0.00957 1.95848 A55 2.10742 0.00059 0.00000 -0.00374 -0.00372 2.10369 D1 -0.13318 -0.00004 0.00000 -0.00999 -0.00997 -0.14315 D2 -3.03208 0.00030 0.00000 -0.00679 -0.00699 -3.03907 D3 2.90277 -0.00046 0.00000 -0.00269 -0.00256 2.90021 D4 0.00386 -0.00012 0.00000 0.00052 0.00041 0.00428 D5 3.07518 -0.00059 0.00000 0.00190 0.00198 3.07716 D6 -0.76192 -0.00106 0.00000 -0.00303 -0.00276 -0.76468 D7 1.13251 -0.00010 0.00000 0.00269 0.00268 1.13519 D8 0.03865 -0.00017 0.00000 -0.00537 -0.00539 0.03326 D9 2.48473 -0.00065 0.00000 -0.01029 -0.01012 2.47461 D10 -1.90402 0.00032 0.00000 -0.00457 -0.00469 -1.90871 D11 -2.99485 0.00050 0.00000 -0.00131 -0.00183 -2.99668 D12 0.73425 0.00053 0.00000 -0.00249 -0.00282 0.73143 D13 -1.11110 0.00016 0.00000 -0.00032 -0.00048 -1.11158 D14 -0.09355 0.00014 0.00000 -0.00434 -0.00462 -0.09817 D15 -2.64763 0.00017 0.00000 -0.00552 -0.00561 -2.65324 D16 1.79020 -0.00020 0.00000 -0.00335 -0.00327 1.78693 D17 -0.37868 -0.00072 0.00000 0.03192 0.03235 -0.34634 D18 1.75359 0.00030 0.00000 0.04081 0.04063 1.79422 D19 -2.46341 -0.00030 0.00000 0.05464 0.05248 -2.41093 D20 -2.95204 -0.00073 0.00000 0.03099 0.03157 -2.92047 D21 -0.81977 0.00030 0.00000 0.03989 0.03986 -0.77991 D22 1.24642 -0.00030 0.00000 0.05371 0.05170 1.29812 D23 1.41989 -0.00194 0.00000 0.02246 0.02266 1.44255 D24 -2.73102 -0.00091 0.00000 0.03135 0.03094 -2.70008 D25 -0.66484 -0.00151 0.00000 0.04517 0.04279 -0.62205 D26 -2.90510 0.00073 0.00000 0.02930 0.02911 -2.87599 D27 -0.81776 -0.00043 0.00000 0.03385 0.03397 -0.78379 D28 1.37088 -0.00036 0.00000 0.02801 0.02786 1.39874 D29 -0.79733 0.00012 0.00000 0.02712 0.02673 -0.77061 D30 1.29000 -0.00105 0.00000 0.03167 0.03159 1.32159 D31 -2.80454 -0.00098 0.00000 0.02583 0.02548 -2.77906 D32 1.27503 0.00031 0.00000 0.03026 0.02968 1.30471 D33 -2.92082 -0.00085 0.00000 0.03481 0.03454 -2.88628 D34 -0.73217 -0.00078 0.00000 0.02897 0.02843 -0.70374 D35 -3.07038 0.00047 0.00000 0.03471 0.03505 -3.03532 D36 -1.03572 0.00039 0.00000 0.03731 0.03722 -0.99850 D37 1.04552 0.00027 0.00000 0.03487 0.03476 1.08029 D38 -0.61828 -0.00013 0.00000 0.02667 0.02710 -0.59118 D39 1.41638 -0.00021 0.00000 0.02928 0.02927 1.44564 D40 -2.78557 -0.00033 0.00000 0.02684 0.02681 -2.75876 D41 1.31083 0.00116 0.00000 0.03463 0.03527 1.34610 D42 -2.93770 0.00108 0.00000 0.03723 0.03744 -2.90026 D43 -0.85646 0.00095 0.00000 0.03479 0.03498 -0.82148 D44 -2.63124 -0.00199 0.00000 0.01991 0.01972 -2.61151 D45 -0.61571 -0.00157 0.00000 0.02481 0.02468 -0.59104 D46 1.56918 -0.00135 0.00000 0.01935 0.01920 1.58838 D47 1.51833 -0.00092 0.00000 0.02173 0.02173 1.54006 D48 -2.74933 -0.00050 0.00000 0.02663 0.02668 -2.72264 D49 -0.56443 -0.00028 0.00000 0.02117 0.02120 -0.54323 D50 -0.59514 -0.00119 0.00000 0.01182 0.01185 -0.58329 D51 1.42038 -0.00077 0.00000 0.01672 0.01681 1.43719 D52 -2.67791 -0.00054 0.00000 0.01126 0.01132 -2.66658 D53 -1.49689 0.00147 0.00000 0.00500 0.00480 -1.49210 D54 2.73867 0.00122 0.00000 0.00137 0.00123 2.73990 D55 0.64888 0.00030 0.00000 0.00006 -0.00018 0.64870 D56 -0.45662 0.00048 0.00000 -0.04447 -0.04440 -0.50103 D57 -2.58364 -0.00039 0.00000 -0.05907 -0.05893 -2.64258 D58 1.65242 0.00009 0.00000 -0.07535 -0.07623 1.57619 D59 -2.63463 0.00128 0.00000 -0.04205 -0.04214 -2.67677 D60 1.52153 0.00041 0.00000 -0.05665 -0.05667 1.46486 D61 -0.52559 0.00090 0.00000 -0.07294 -0.07396 -0.59955 D62 1.59765 0.00048 0.00000 -0.04474 -0.04462 1.55303 D63 -0.52937 -0.00039 0.00000 -0.05933 -0.05915 -0.58853 D64 -2.57649 0.00009 0.00000 -0.07562 -0.07645 -2.65294 D65 -0.72086 -0.00043 0.00000 0.01215 0.01332 -0.70754 D66 1.06437 -0.00173 0.00000 0.00429 0.00463 1.06900 D67 0.38784 -0.00010 0.00000 -0.19325 -0.19308 0.19476 D68 -1.73622 0.00054 0.00000 -0.17112 -0.17088 -1.90710 D69 2.47348 0.00005 0.00000 -0.18006 -0.18100 2.29248 D70 1.77700 -0.00116 0.00000 0.20425 0.20647 1.98347 D71 0.51787 -0.00097 0.00000 0.20633 0.20684 0.72471 D72 2.52211 -0.00004 0.00000 -0.00313 -0.00389 2.51822 D73 3.00691 0.00119 0.00000 -0.03900 -0.03759 2.96933 D74 -1.67534 -0.00073 0.00000 -0.00409 -0.00436 -1.67970 D75 -1.19053 0.00050 0.00000 -0.03996 -0.03806 -1.22859 D76 0.37233 -0.00007 0.00000 -0.00142 -0.00148 0.37085 D77 0.85714 0.00116 0.00000 -0.03729 -0.03518 0.82196 D78 -1.84879 0.00068 0.00000 -0.00114 -0.00105 -1.84984 D79 2.33872 0.00176 0.00000 0.00270 0.00254 2.34125 D80 0.24281 0.00058 0.00000 -0.00982 -0.00978 0.23303 D81 1.63972 -0.00090 0.00000 -0.00659 -0.00651 1.63321 D82 -2.49977 -0.00140 0.00000 -0.00845 -0.00889 -2.50866 D83 -0.43473 -0.00058 0.00000 -0.00045 -0.00081 -0.43555 D84 -1.89744 -0.00268 0.00000 0.01911 0.01955 -1.87789 D85 2.47524 -0.00149 0.00000 0.01019 0.01013 2.48537 D86 0.03834 -0.00050 0.00000 0.01461 0.01479 0.05312 D87 2.48617 0.00131 0.00000 0.01527 0.01561 2.50178 D88 0.44709 -0.00018 0.00000 0.00929 0.00967 0.45676 D89 -1.87235 0.00028 0.00000 0.02683 0.02692 -1.84543 D90 -0.42716 -0.00055 0.00000 -0.03024 -0.03009 -0.45726 D91 1.71041 0.00183 0.00000 -0.00269 -0.00258 1.70783 D92 -2.33556 0.00060 0.00000 -0.02562 -0.02538 -2.36094 D93 -2.43813 -0.00224 0.00000 -0.04048 -0.04075 -2.47888 D94 -0.30056 0.00014 0.00000 -0.01294 -0.01324 -0.31380 D95 1.93665 -0.00109 0.00000 -0.03586 -0.03604 1.90061 D96 1.47061 -0.00076 0.00000 -0.03678 -0.03687 1.43374 D97 -2.67500 0.00161 0.00000 -0.00924 -0.00936 -2.68436 D98 -0.43779 0.00039 0.00000 -0.03216 -0.03216 -0.46995 Item Value Threshold Converged? Maximum Force 0.004512 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.148211 0.001800 NO RMS Displacement 0.026472 0.001200 NO Predicted change in Energy= 1.830496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371182 0.165715 -0.089754 2 6 0 0.336011 1.525112 0.071313 3 6 0 -0.687576 2.061053 0.928417 4 6 0 -0.504844 -0.606012 0.757997 5 1 0 0.955787 -0.304445 -0.876964 6 1 0 0.893570 2.184455 -0.591332 7 1 0 -0.817971 3.141681 0.960148 8 1 0 -0.534936 -1.682693 0.600888 9 6 0 -0.484768 -0.116443 2.198272 10 1 0 -1.056929 -0.754684 2.858950 11 1 0 0.555267 -0.161226 2.551137 12 6 0 -0.990718 1.341514 2.237085 13 1 0 -0.540547 1.878055 3.081403 14 1 0 -2.076287 1.312177 2.381130 15 6 0 -4.316218 1.114775 0.793004 16 1 0 -5.156749 0.821834 0.141152 17 1 0 -4.702122 1.574477 1.716895 18 8 0 -3.496276 2.076387 0.104966 19 8 0 -3.490532 0.000989 1.064352 20 6 0 -2.333203 1.410326 -0.282886 21 1 0 -1.953897 1.705561 -1.253491 22 6 0 -2.448534 0.011996 0.095416 23 1 0 -2.584066 -0.757653 -0.664093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369357 0.000000 3 C 2.397905 1.438607 0.000000 4 C 1.442798 2.391706 2.678744 0.000000 5 H 1.087434 2.151890 3.399357 2.213027 0.000000 6 H 2.144710 1.088441 2.196563 3.400435 2.506009 7 H 3.372352 2.176005 1.088930 3.766181 4.289171 8 H 2.171324 3.365859 3.761144 1.088499 2.511149 9 C 2.459131 2.809330 2.528863 1.521338 3.401120 10 H 3.403158 3.861174 3.433911 2.177361 4.267411 11 H 2.667412 3.006881 3.019338 2.130029 3.454390 12 C 2.941335 2.546465 1.523891 2.493317 4.024347 13 H 3.717471 3.154927 2.165745 3.401481 4.761406 14 H 3.661932 3.346607 2.144693 2.963687 4.735200 15 C 4.863301 4.725722 3.752442 4.181974 5.709380 16 H 5.571520 5.538040 4.704142 4.905044 6.298267 17 H 5.566597 5.300297 4.120076 4.826091 6.501568 18 O 4.318080 3.871880 2.926961 4.070673 5.143288 19 O 4.033848 4.236921 3.481221 3.062129 4.861250 20 C 2.983297 2.695058 2.144478 2.914096 3.756439 21 H 3.021821 2.651668 2.547678 3.389573 3.556425 22 C 2.829968 3.169194 2.827278 2.144500 3.554584 23 H 3.148963 3.778715 3.752048 2.523589 3.575091 6 7 8 9 10 6 H 0.000000 7 H 2.500549 0.000000 8 H 4.291485 4.846005 0.000000 9 C 3.869863 3.501335 2.237697 0.000000 10 H 4.934311 4.340992 2.496502 1.082226 0.000000 11 H 3.935960 3.914872 2.703124 1.099178 1.745313 12 C 3.501576 2.213823 3.468530 1.543739 2.187497 13 H 3.954687 2.484640 4.339575 2.181984 2.692108 14 H 4.291439 2.636216 3.809760 2.146467 2.353574 15 C 5.495680 4.046483 4.707529 4.262708 4.287886 16 H 6.244968 4.987729 5.276852 5.190328 5.165303 17 H 6.083728 4.256222 5.405558 4.569136 4.474003 18 O 4.446038 3.006577 4.811045 4.273127 4.642176 19 O 5.170025 4.125214 3.432947 3.214682 3.116736 20 C 3.332639 2.615082 3.685321 3.450200 4.023341 21 H 2.962408 2.872798 4.114904 4.170456 4.875399 22 C 4.044856 3.633378 2.605634 2.880083 3.187708 23 H 4.555792 4.578434 2.579692 3.607122 3.839790 11 12 13 14 15 11 H 0.000000 12 C 2.178744 0.000000 13 H 2.375006 1.096997 0.000000 14 H 3.020743 1.095476 1.780195 0.000000 15 C 5.333908 3.632593 4.480520 2.752891 0.000000 16 H 6.277066 4.692420 5.574046 3.840206 1.103275 17 H 5.598996 3.754915 4.390073 2.721217 1.101736 18 O 5.235042 3.371022 4.199386 2.789500 1.438889 19 O 4.313390 3.069426 4.036618 2.335211 1.412766 20 C 4.341051 2.856091 3.840680 2.678175 2.275354 21 H 4.925037 3.639280 4.562742 3.657896 3.180838 22 C 3.883735 2.911974 4.004836 2.655848 2.278375 23 H 4.533083 3.919450 5.015143 3.716910 2.937595 16 17 18 19 20 16 H 0.000000 17 H 1.804472 0.000000 18 O 2.081438 2.074679 0.000000 19 O 2.074214 2.090365 2.286424 0.000000 20 C 2.915225 3.104487 1.395279 2.267309 0.000000 21 H 3.603368 4.048840 2.088504 3.261779 1.083102 22 C 2.827075 3.185780 2.315074 1.422925 1.453184 23 H 3.124403 3.948935 3.074957 2.093976 2.215488 21 22 23 21 H 0.000000 22 C 2.220896 0.000000 23 H 2.609966 1.089762 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067194 0.295840 -1.015861 2 6 0 1.849160 1.286605 -0.096086 3 6 0 0.832516 1.053984 0.894829 4 6 0 1.384355 -0.954773 -0.789224 5 1 0 2.647173 0.468435 -1.919382 6 1 0 2.249368 2.288099 -0.242880 7 1 0 0.550295 1.880032 1.545801 8 1 0 1.497481 -1.732075 -1.542773 9 6 0 1.451332 -1.387460 0.667748 10 1 0 1.033514 -2.373327 0.824937 11 1 0 2.512283 -1.454410 0.947199 12 6 0 0.744803 -0.325212 1.536986 13 1 0 1.180294 -0.306474 2.543664 14 1 0 -0.309634 -0.610935 1.618184 15 6 0 -2.619956 -0.225938 0.171603 16 1 0 -3.459836 -0.224679 -0.543810 17 1 0 -2.991290 -0.452680 1.183789 18 8 0 -2.006795 1.075706 0.184239 19 8 0 -1.622493 -1.137955 -0.239735 20 6 0 -0.795359 0.957262 -0.497815 21 1 0 -0.543506 1.814663 -1.109815 22 6 0 -0.675932 -0.399744 -1.003792 23 1 0 -0.760509 -0.602038 -2.071268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948372 0.9915132 0.9192363 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 649.9195246395 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= 1.13D-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= 0.999871 -0.015356 -0.000652 -0.004562 Ang= -1.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.483679382 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0098 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 -0.001173054 -0.001479616 -0.000236909 2 6 -0.000636798 0.001603115 -0.000269393 3 6 -0.018833467 -0.006780413 -0.018654497 4 6 -0.025978452 0.008400743 -0.009280141 5 1 -0.000106345 -0.000041837 -0.000029061 6 1 0.000065227 -0.000012117 -0.000031635 7 1 0.000113227 0.000160905 -0.001161065 8 1 0.000094664 -0.000159292 0.000837849 9 6 0.002682811 0.004869494 -0.003036452 10 1 -0.007517997 -0.003707271 0.003827419 11 1 0.000243158 -0.000040193 -0.000324868 12 6 -0.003024538 -0.004454363 -0.001049165 13 1 -0.000713529 0.000483804 -0.000103379 14 1 0.002479735 0.005195716 0.004796315 15 6 0.004924159 0.003982198 -0.003169937 16 1 0.000295406 0.001263467 -0.000769414 17 1 0.004158594 -0.005557099 -0.001767522 18 8 0.002385197 -0.004342751 0.002330024 19 8 0.000129498 -0.003838786 0.001977146 20 6 0.017169242 0.009940898 0.018882385 21 1 -0.001764808 0.001182368 -0.000166867 22 6 0.023699228 -0.006999389 0.007769650 23 1 0.001308842 0.000330419 -0.000370481 ------------------------------------------------------------------- Cartesian Forces: Max 0.025978452 RMS 0.007000291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026264331 RMS 0.003127196 Search for a saddle point. Step number 38 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 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00287 0.00106 0.00405 0.01179 0.01252 Eigenvalues --- 0.01334 0.01385 0.01538 0.01737 0.02017 Eigenvalues --- 0.02212 0.02358 0.02449 0.02594 0.02889 Eigenvalues --- 0.03238 0.03405 0.03552 0.04002 0.04281 Eigenvalues --- 0.04545 0.04851 0.05119 0.05229 0.05307 Eigenvalues --- 0.05664 0.06132 0.06491 0.07651 0.08150 Eigenvalues --- 0.08807 0.09308 0.10564 0.11625 0.11725 Eigenvalues --- 0.12178 0.14656 0.15975 0.16877 0.17937 Eigenvalues --- 0.22049 0.23520 0.24425 0.26159 0.26807 Eigenvalues --- 0.28376 0.28866 0.30337 0.30822 0.31294 Eigenvalues --- 0.32691 0.33697 0.35158 0.35167 0.36022 Eigenvalues --- 0.36114 0.38807 0.38915 0.40226 0.40389 Eigenvalues --- 0.424141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R15 D70 D71 D69 1 0.55324 0.33035 -0.27844 -0.21328 0.20953 D67 D68 D78 D79 D80 1 0.20731 0.20112 0.17564 0.17522 0.15996 RFO step: Lambda0=1.528191445D-04 Lambda=-4.47818101D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.02851452 RMS(Int)= 0.00668062 Iteration 2 RMS(Cart)= 0.00435100 RMS(Int)= 0.00078393 Iteration 3 RMS(Cart)= 0.00002760 RMS(Int)= 0.00078317 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00078317 Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00001159 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58771 -0.00056 0.00000 0.00304 0.00287 2.59058 R2 2.72649 -0.00048 0.00000 -0.00361 -0.00378 2.72271 R3 2.05495 -0.00002 0.00000 0.00013 0.00013 2.05508 R4 2.71857 -0.00224 0.00000 -0.00400 -0.00396 2.71461 R5 2.05686 0.00005 0.00000 -0.00010 -0.00010 2.05676 R6 2.05778 0.00011 0.00000 0.00016 0.00016 2.05794 R7 2.87974 0.00369 0.00000 0.00450 0.00476 2.88449 R8 4.05248 -0.02569 0.00000 0.00000 0.00000 4.05248 R9 2.05697 0.00003 0.00000 0.00022 0.00022 2.05719 R10 2.87491 0.00102 0.00000 0.00123 0.00127 2.87618 R11 4.05252 -0.02626 0.00000 0.00000 0.00000 4.05252 R12 2.04511 0.00845 0.00000 0.01811 0.01730 2.06241 R13 2.07715 0.00013 0.00000 -0.00007 -0.00007 2.07708 R14 2.91724 -0.00025 0.00000 0.00343 0.00466 2.92191 R15 8.45464 -0.00538 0.00000 -0.27202 -0.27388 8.18076 R16 2.07302 -0.00014 0.00000 0.00056 0.00056 2.07359 R17 2.07015 -0.00537 0.00000 -0.00233 -0.00037 2.06978 R18 5.14235 -0.00338 0.00000 -0.04056 -0.03887 5.10348 R19 2.08489 -0.00011 0.00000 0.00069 0.00069 2.08558 R20 2.08198 -0.00141 0.00000 -0.00842 -0.00849 2.07349 R21 2.71911 -0.00479 0.00000 -0.01854 -0.01810 2.70100 R22 2.66974 0.00227 0.00000 0.00369 0.00378 2.67352 R23 2.63669 -0.00524 0.00000 -0.01321 -0.01279 2.62391 R24 2.68894 0.00017 0.00000 -0.00631 -0.00693 2.68201 R25 2.04677 -0.00015 0.00000 0.00045 0.00045 2.04722 R26 2.74612 0.00280 0.00000 -0.00171 -0.00201 2.74410 R27 2.05935 -0.00014 0.00000 -0.00114 -0.00114 2.05822 A1 2.03341 0.00100 0.00000 0.00415 0.00393 2.03733 A2 2.12724 -0.00049 0.00000 -0.00257 -0.00248 2.12476 A3 2.11824 -0.00055 0.00000 -0.00223 -0.00212 2.11613 A4 2.04675 -0.00162 0.00000 0.00197 0.00197 2.04871 A5 2.11367 0.00068 0.00000 -0.00040 -0.00038 2.11329 A6 2.09615 0.00083 0.00000 0.00010 0.00006 2.09621 A7 2.06265 -0.00036 0.00000 -0.00140 -0.00153 2.06113 A8 2.06835 0.00075 0.00000 0.00016 0.00060 2.06895 A9 1.66737 -0.00166 0.00000 0.01175 0.01167 1.67905 A10 2.00394 -0.00023 0.00000 0.00216 0.00190 2.00584 A11 1.79846 0.00059 0.00000 -0.00472 -0.00431 1.79414 A12 1.76109 0.00085 0.00000 -0.00895 -0.00934 1.75174 A13 2.04998 -0.00065 0.00000 0.00108 0.00099 2.05096 A14 1.95641 0.00098 0.00000 0.00991 0.01035 1.96676 A15 1.78711 -0.00165 0.00000 -0.00405 -0.00432 1.78279 A16 2.04352 -0.00055 0.00000 -0.00650 -0.00672 2.03681 A17 1.78790 0.00051 0.00000 0.00244 0.00286 1.79076 A18 1.78414 0.00146 0.00000 -0.00494 -0.00531 1.77883 A19 1.96188 -0.00006 0.00000 -0.00408 -0.00402 1.95786 A20 1.87895 0.00051 0.00000 -0.00660 -0.00626 1.87269 A21 1.90011 -0.00193 0.00000 0.00845 0.00786 1.90797 A22 1.85483 -0.00016 0.00000 0.00342 0.00281 1.85764 A23 1.94803 0.00139 0.00000 -0.00163 -0.00105 1.94698 A24 1.91826 0.00030 0.00000 0.00003 0.00027 1.91853 A25 1.53868 -0.00359 0.00000 0.04715 0.04694 1.58563 A26 1.93815 0.00016 0.00000 0.00491 0.00425 1.94240 A27 1.92665 -0.00014 0.00000 -0.00864 -0.00815 1.91850 A28 1.89937 0.00048 0.00000 0.02433 0.02188 1.92125 A29 1.92493 0.00099 0.00000 0.00121 0.00096 1.92589 A30 1.87842 -0.00077 0.00000 -0.00316 -0.00039 1.87803 A31 1.89499 -0.00078 0.00000 -0.01870 -0.01876 1.87624 A32 2.74283 -0.00393 0.00000 -0.01453 -0.02059 2.72225 A33 1.91707 -0.00079 0.00000 0.00329 0.00339 1.92046 A34 1.90611 -0.00062 0.00000 -0.00171 -0.00127 1.90484 A35 1.92774 0.00041 0.00000 0.00340 0.00310 1.93084 A36 1.89836 -0.00023 0.00000 -0.00387 -0.00377 1.89458 A37 1.95261 0.00017 0.00000 -0.00894 -0.00931 1.94330 A38 1.86050 0.00108 0.00000 0.00788 0.00792 1.86842 A39 0.45404 0.00104 0.00000 0.04192 0.04322 0.49726 A40 1.27809 -0.00198 0.00000 0.02835 0.02840 1.30649 A41 1.39640 -0.00190 0.00000 0.03188 0.03086 1.42725 A42 1.86388 0.00151 0.00000 -0.00034 -0.00123 1.86264 A43 1.86617 -0.00242 0.00000 -0.01294 -0.01294 1.85323 A44 1.91538 0.00081 0.00000 -0.01606 -0.01535 1.90002 A45 1.72615 -0.00121 0.00000 0.00066 0.00091 1.72705 A46 1.77813 0.00183 0.00000 0.01306 0.01211 1.79023 A47 1.99424 -0.00108 0.00000 -0.00119 -0.00124 1.99300 A48 1.89740 -0.00002 0.00000 0.00013 0.00022 1.89762 A49 2.12160 0.00013 0.00000 0.00221 0.00212 2.12373 A50 2.03880 0.00151 0.00000 -0.03375 -0.03372 2.00507 A51 1.86064 0.00082 0.00000 0.00850 0.00837 1.86901 A52 1.69565 -0.00160 0.00000 0.00041 0.00049 1.69614 A53 1.81608 -0.00061 0.00000 0.00857 0.00849 1.82457 A54 1.95848 -0.00038 0.00000 0.01010 0.01007 1.96855 A55 2.10369 0.00054 0.00000 0.00131 0.00123 2.10493 D1 -0.14315 -0.00010 0.00000 0.01314 0.01308 -0.13007 D2 -3.03907 0.00032 0.00000 0.00557 0.00544 -3.03363 D3 2.90021 -0.00053 0.00000 0.00571 0.00567 2.90588 D4 0.00428 -0.00012 0.00000 -0.00186 -0.00197 0.00231 D5 3.07716 -0.00068 0.00000 0.00066 0.00068 3.07784 D6 -0.76468 -0.00116 0.00000 0.00385 0.00401 -0.76067 D7 1.13519 0.00004 0.00000 -0.00016 -0.00043 1.13476 D8 0.03326 -0.00026 0.00000 0.00807 0.00808 0.04134 D9 2.47461 -0.00073 0.00000 0.01126 0.01141 2.48601 D10 -1.90871 0.00047 0.00000 0.00726 0.00697 -1.90174 D11 -2.99668 0.00065 0.00000 -0.00319 -0.00348 -3.00016 D12 0.73143 0.00045 0.00000 -0.00555 -0.00582 0.72561 D13 -1.11158 0.00025 0.00000 -0.00210 -0.00199 -1.11357 D14 -0.09817 0.00023 0.00000 0.00422 0.00401 -0.09416 D15 -2.65324 0.00002 0.00000 0.00187 0.00167 -2.65158 D16 1.78693 -0.00017 0.00000 0.00531 0.00550 1.79243 D17 -0.34634 -0.00076 0.00000 -0.02334 -0.02286 -0.36920 D18 1.79422 0.00052 0.00000 -0.02443 -0.02440 1.76982 D19 -2.41093 -0.00022 0.00000 -0.03749 -0.03890 -2.44983 D20 -2.92047 -0.00091 0.00000 -0.02448 -0.02404 -2.94451 D21 -0.77991 0.00037 0.00000 -0.02557 -0.02557 -0.80548 D22 1.29812 -0.00036 0.00000 -0.03863 -0.04007 1.25805 D23 1.44255 -0.00198 0.00000 -0.01476 -0.01449 1.42806 D24 -2.70008 -0.00070 0.00000 -0.01585 -0.01603 -2.71611 D25 -0.62205 -0.00144 0.00000 -0.02891 -0.03053 -0.65257 D26 -2.87599 0.00102 0.00000 -0.04452 -0.04487 -2.92085 D27 -0.78379 -0.00050 0.00000 -0.05175 -0.05166 -0.83545 D28 1.39874 -0.00018 0.00000 -0.04470 -0.04484 1.35390 D29 -0.77061 0.00024 0.00000 -0.04334 -0.04376 -0.81436 D30 1.32159 -0.00128 0.00000 -0.05057 -0.05055 1.27104 D31 -2.77906 -0.00097 0.00000 -0.04352 -0.04373 -2.82279 D32 1.30471 0.00051 0.00000 -0.04596 -0.04659 1.25812 D33 -2.88628 -0.00101 0.00000 -0.05319 -0.05338 -2.93966 D34 -0.70374 -0.00069 0.00000 -0.04614 -0.04656 -0.75030 D35 -3.03532 0.00033 0.00000 -0.03286 -0.03256 -3.06789 D36 -0.99850 0.00042 0.00000 -0.03508 -0.03525 -1.03374 D37 1.08029 0.00000 0.00000 -0.03411 -0.03416 1.04613 D38 -0.59118 -0.00019 0.00000 -0.02644 -0.02599 -0.61718 D39 1.44564 -0.00010 0.00000 -0.02866 -0.02868 1.41696 D40 -2.75876 -0.00052 0.00000 -0.02769 -0.02759 -2.78635 D41 1.34610 0.00112 0.00000 -0.02940 -0.02872 1.31738 D42 -2.90026 0.00120 0.00000 -0.03162 -0.03141 -2.93167 D43 -0.82148 0.00078 0.00000 -0.03065 -0.03032 -0.85179 D44 -2.61151 -0.00245 0.00000 -0.03933 -0.03908 -2.65060 D45 -0.59104 -0.00177 0.00000 -0.04196 -0.04196 -0.63299 D46 1.58838 -0.00160 0.00000 -0.03725 -0.03731 1.55107 D47 1.54006 -0.00128 0.00000 -0.03987 -0.03958 1.50049 D48 -2.72264 -0.00060 0.00000 -0.04250 -0.04245 -2.76510 D49 -0.54323 -0.00044 0.00000 -0.03780 -0.03780 -0.58103 D50 -0.58329 -0.00145 0.00000 -0.03177 -0.03125 -0.61454 D51 1.43719 -0.00077 0.00000 -0.03439 -0.03413 1.40306 D52 -2.66658 -0.00061 0.00000 -0.02969 -0.02948 -2.69606 D53 -1.49210 0.00208 0.00000 -0.00070 -0.00103 -1.49313 D54 2.73990 0.00160 0.00000 0.00740 0.00699 2.74689 D55 0.64870 0.00056 0.00000 0.00615 0.00551 0.65421 D56 -0.50103 0.00056 0.00000 0.03955 0.03952 -0.46150 D57 -2.64258 -0.00007 0.00000 0.04634 0.04631 -2.59627 D58 1.57619 0.00077 0.00000 0.07004 0.06853 1.64473 D59 -2.67677 0.00106 0.00000 0.03982 0.03974 -2.63703 D60 1.46486 0.00043 0.00000 0.04661 0.04653 1.51139 D61 -0.59955 0.00127 0.00000 0.07031 0.06875 -0.53080 D62 1.55303 0.00022 0.00000 0.03656 0.03673 1.58976 D63 -0.58853 -0.00041 0.00000 0.04335 0.04352 -0.54500 D64 -2.65294 0.00042 0.00000 0.06705 0.06574 -2.58720 D65 -0.70754 -0.00082 0.00000 -0.00900 -0.00736 -0.71490 D66 1.06900 -0.00186 0.00000 -0.02458 -0.02400 1.04499 D67 0.19476 0.00030 0.00000 0.21301 0.21349 0.40825 D68 -1.90710 0.00028 0.00000 0.19512 0.19586 -1.71124 D69 2.29248 -0.00004 0.00000 0.20582 0.20515 2.49764 D70 1.98347 -0.00111 0.00000 -0.22525 -0.22274 1.76073 D71 0.72471 -0.00097 0.00000 -0.24441 -0.24365 0.48107 D72 2.51822 0.00024 0.00000 0.01447 0.01409 2.53231 D73 2.96933 0.00154 0.00000 0.05494 0.05611 3.02543 D74 -1.67970 -0.00113 0.00000 0.01199 0.01226 -1.66744 D75 -1.22859 0.00017 0.00000 0.05246 0.05428 -1.17431 D76 0.37085 0.00016 0.00000 0.01395 0.01415 0.38500 D77 0.82196 0.00145 0.00000 0.05441 0.05617 0.87812 D78 -1.84984 0.00049 0.00000 0.02165 0.02179 -1.82805 D79 2.34125 0.00196 0.00000 0.02099 0.02068 2.36193 D80 0.23303 0.00126 0.00000 0.02924 0.02932 0.26235 D81 1.63321 -0.00093 0.00000 -0.00353 -0.00333 1.62988 D82 -2.50866 -0.00153 0.00000 -0.00313 -0.00328 -2.51194 D83 -0.43555 -0.00104 0.00000 -0.00794 -0.00820 -0.44374 D84 -1.87789 -0.00316 0.00000 -0.04422 -0.04329 -1.92119 D85 2.48537 -0.00158 0.00000 -0.03457 -0.03446 2.45091 D86 0.05312 -0.00063 0.00000 -0.03682 -0.03663 0.01649 D87 2.50178 0.00140 0.00000 -0.01702 -0.01705 2.48473 D88 0.45676 -0.00001 0.00000 -0.01532 -0.01508 0.44169 D89 -1.84543 0.00003 0.00000 -0.03073 -0.03069 -1.87612 D90 -0.45726 -0.00039 0.00000 0.04760 0.04790 -0.40936 D91 1.70783 0.00145 0.00000 0.01731 0.01749 1.72532 D92 -2.36094 0.00077 0.00000 0.04022 0.04049 -2.32045 D93 -2.47888 -0.00217 0.00000 0.05942 0.05935 -2.41953 D94 -0.31380 -0.00033 0.00000 0.02913 0.02895 -0.28485 D95 1.90061 -0.00101 0.00000 0.05204 0.05195 1.95257 D96 1.43374 -0.00054 0.00000 0.05872 0.05871 1.49245 D97 -2.68436 0.00130 0.00000 0.02843 0.02830 -2.65606 D98 -0.46995 0.00062 0.00000 0.05134 0.05131 -0.41864 Item Value Threshold Converged? Maximum Force 0.008352 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.150265 0.001800 NO RMS Displacement 0.031314 0.001200 NO Predicted change in Energy=-2.993321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374099 0.156591 -0.083271 2 6 0 0.342338 1.519568 0.060179 3 6 0 -0.675811 2.070875 0.910471 4 6 0 -0.510972 -0.604722 0.761094 5 1 0 0.960987 -0.323066 -0.863111 6 1 0 0.905766 2.168183 -0.607981 7 1 0 -0.798567 3.152800 0.928390 8 1 0 -0.540731 -1.683163 0.615607 9 6 0 -0.521153 -0.108198 2.199801 10 1 0 -1.136446 -0.735012 2.847590 11 1 0 0.507620 -0.184544 2.579159 12 6 0 -0.985328 1.366407 2.228746 13 1 0 -0.507180 1.900642 3.059422 14 1 0 -2.065045 1.370246 2.412691 15 6 0 -4.298712 1.081721 0.807353 16 1 0 -5.139300 0.819937 0.141842 17 1 0 -4.679857 1.496220 1.749085 18 8 0 -3.487307 2.071108 0.170437 19 8 0 -3.475003 -0.045390 1.036899 20 6 0 -2.342295 1.423302 -0.273704 21 1 0 -1.995629 1.751323 -1.246255 22 6 0 -2.442444 0.014805 0.065046 23 1 0 -2.553386 -0.736684 -0.715484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370874 0.000000 3 C 2.398816 1.436511 0.000000 4 C 1.440799 2.394165 2.684828 0.000000 5 H 1.087501 2.151858 3.399361 2.209986 0.000000 6 H 2.145808 1.088389 2.194665 3.401546 2.504888 7 H 3.372814 2.173223 1.089014 3.772223 4.288024 8 H 2.170263 3.368353 3.768023 1.088618 2.508312 9 C 2.466578 2.823689 2.536660 1.522011 3.409448 10 H 3.415648 3.878092 3.440584 2.182122 4.282316 11 H 2.687515 3.045747 3.044987 2.125897 3.474759 12 C 2.942298 2.547319 1.526408 2.502871 4.025176 13 H 3.700661 3.140439 2.162269 3.399879 4.742010 14 H 3.694890 3.369288 2.162757 3.007227 4.770226 15 C 4.846054 4.721156 3.756923 4.146468 5.694586 16 H 5.557722 5.526708 4.698763 4.882063 6.287280 17 H 5.540271 5.298621 4.131087 4.771758 6.477074 18 O 4.317430 3.870727 2.907260 4.045678 5.156317 19 O 4.013871 4.239713 3.511415 3.028927 4.833751 20 C 3.003268 2.707027 2.144479 2.921888 3.782707 21 H 3.084041 2.688227 2.548627 3.432871 3.632006 22 C 2.824007 3.165335 2.839570 2.144500 3.543864 23 H 3.125348 3.752005 3.748520 2.523718 3.541708 6 7 8 9 10 6 H 0.000000 7 H 2.496930 0.000000 8 H 4.292131 4.852922 0.000000 9 C 3.886084 3.511061 2.233958 0.000000 10 H 4.953801 4.348859 2.497121 1.091381 0.000000 11 H 3.981420 3.945761 2.683362 1.099143 1.754430 12 C 3.502299 2.217432 3.478472 1.546207 2.195853 13 H 3.939269 2.488796 4.337859 2.185082 2.718000 14 H 4.311251 2.642842 3.856987 2.148190 2.341697 15 C 5.501832 4.068787 4.669451 4.198186 4.178877 16 H 6.238816 4.990277 5.257072 5.140419 5.075606 17 H 6.099711 4.299093 5.340938 4.480191 4.329073 18 O 4.462560 2.995642 4.793229 4.203065 4.535196 19 O 5.176550 4.171750 3.386701 3.175140 3.036944 20 C 3.349102 2.611376 3.699545 3.432240 3.981817 21 H 2.999875 2.850644 4.168808 4.184160 4.866171 22 C 4.037389 3.646190 2.608204 2.874659 3.163923 23 H 4.518356 4.572723 2.591990 3.608858 3.834478 11 12 13 14 15 11 H 0.000000 12 C 2.181086 0.000000 13 H 2.368222 1.097295 0.000000 14 H 3.010596 1.095280 1.768198 0.000000 15 C 5.276699 3.616617 4.485327 2.765796 0.000000 16 H 6.231950 4.680735 5.580030 3.861430 1.103641 17 H 5.515787 3.727797 4.392240 2.700645 1.097242 18 O 5.181636 3.315590 4.154088 2.746223 1.429310 19 O 4.273080 3.100347 4.084803 2.425863 1.414767 20 C 4.341199 2.847253 3.834740 2.701186 2.261179 21 H 4.964637 3.639299 4.558139 3.679392 3.157509 22 C 3.881157 2.937961 4.033351 2.736986 2.266067 23 H 4.530926 3.943386 5.039084 3.803040 2.944790 16 17 18 19 20 16 H 0.000000 17 H 1.803241 0.000000 18 O 2.072517 2.060291 0.000000 19 O 2.078413 2.082173 2.287022 0.000000 20 C 2.891361 3.092117 1.388512 2.271071 0.000000 21 H 3.560473 4.030163 2.081918 3.260294 1.083342 22 C 2.815523 3.168058 2.308945 1.419261 1.452118 23 H 3.137678 3.947384 3.088811 2.097168 2.214784 21 22 23 21 H 0.000000 22 C 2.221407 0.000000 23 H 2.604417 1.089161 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.074144 0.207243 -1.024724 2 6 0 1.870925 1.259512 -0.169898 3 6 0 0.852992 1.109343 0.832511 4 6 0 1.362867 -1.011333 -0.733076 5 1 0 2.661411 0.313843 -1.933796 6 1 0 2.292250 2.241384 -0.377272 7 1 0 0.588269 1.981032 1.429195 8 1 0 1.467079 -1.835197 -1.436977 9 6 0 1.391410 -1.368018 0.746274 10 1 0 0.914423 -2.328764 0.947677 11 1 0 2.446072 -1.477692 1.035713 12 6 0 0.737538 -0.227490 1.560157 13 1 0 1.199282 -0.153954 2.552851 14 1 0 -0.316658 -0.486620 1.705629 15 6 0 -2.602830 -0.209019 0.173971 16 1 0 -3.447167 -0.199211 -0.536679 17 1 0 -2.966225 -0.424978 1.186515 18 8 0 -1.979722 1.077307 0.179166 19 8 0 -1.621233 -1.143872 -0.231099 20 6 0 -0.793854 0.949648 -0.531740 21 1 0 -0.566099 1.794427 -1.170570 22 6 0 -0.679720 -0.417982 -1.006301 23 1 0 -0.745828 -0.643182 -2.069872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9839431 0.9982455 0.9262789 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 650.5024702155 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= 0.999701 0.023797 0.000551 0.005533 Ang= 2.80 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486736856 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0098 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 -0.000536504 -0.000593767 -0.000022496 2 6 -0.000196375 0.000178791 0.000073543 3 6 -0.021010805 -0.008164536 -0.016805301 4 6 -0.026272402 0.008788618 -0.009810685 5 1 -0.000094688 -0.000008167 -0.000059398 6 1 0.000011608 -0.000025178 -0.000035600 7 1 -0.000022148 0.000030190 -0.000711662 8 1 0.000033412 -0.000093751 0.000559511 9 6 0.000713839 0.001901343 -0.000827078 10 1 -0.003787774 0.000039398 0.000044048 11 1 -0.000006910 -0.000111074 0.000150805 12 6 -0.001871365 -0.004058782 -0.000243672 13 1 0.000007324 -0.000053016 -0.000041582 14 1 0.001436204 0.005774148 0.001571985 15 6 0.000956385 0.001667258 -0.000400623 16 1 0.000188390 0.000388103 -0.000347292 17 1 0.002097727 -0.004456328 0.000047890 18 8 0.001251902 -0.001075103 0.001827849 19 8 -0.000324427 -0.001119910 -0.000290263 20 6 0.021859156 0.008621892 0.016424235 21 1 -0.001078249 0.000688105 -0.000107136 22 6 0.025720974 -0.008475006 0.009214496 23 1 0.000924726 0.000156773 -0.000211575 ------------------------------------------------------------------- Cartesian Forces: Max 0.026272402 RMS 0.007031658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026654685 RMS 0.002972718 Search for a saddle point. Step number 39 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 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00041 0.00085 0.00263 0.00857 0.01241 Eigenvalues --- 0.01336 0.01384 0.01515 0.01745 0.01988 Eigenvalues --- 0.02222 0.02362 0.02426 0.02599 0.02864 Eigenvalues --- 0.03255 0.03398 0.03591 0.04015 0.04290 Eigenvalues --- 0.04552 0.04879 0.05137 0.05246 0.05299 Eigenvalues --- 0.05686 0.06148 0.06450 0.07717 0.08209 Eigenvalues --- 0.08823 0.09331 0.10636 0.11682 0.11783 Eigenvalues --- 0.12205 0.14877 0.16022 0.16913 0.18235 Eigenvalues --- 0.22209 0.23546 0.24535 0.26182 0.27012 Eigenvalues --- 0.28486 0.29017 0.30347 0.30849 0.31345 Eigenvalues --- 0.32777 0.33749 0.35159 0.35168 0.36024 Eigenvalues --- 0.36116 0.38807 0.38919 0.40281 0.40434 Eigenvalues --- 0.424801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D71 D70 R18 D67 D69 1 0.36000 0.33827 -0.32170 -0.31896 -0.31282 D68 D78 D80 D79 D84 1 -0.30703 -0.15708 -0.15200 -0.15193 0.12758 RFO step: Lambda0=2.769053479D-03 Lambda=-2.26336524D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.02250235 RMS(Int)= 0.00399099 Iteration 2 RMS(Cart)= 0.00318291 RMS(Int)= 0.00048636 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00048627 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048627 Iteration 1 RMS(Cart)= 0.00004170 RMS(Int)= 0.00001936 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00002129 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00002266 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00002320 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59058 -0.00168 0.00000 0.00051 0.00026 2.59083 R2 2.72271 -0.00075 0.00000 -0.00003 -0.00019 2.72252 R3 2.05508 -0.00001 0.00000 0.00004 0.00004 2.05512 R4 2.71461 -0.00164 0.00000 -0.00062 -0.00066 2.71396 R5 2.05676 0.00001 0.00000 -0.00004 -0.00004 2.05671 R6 2.05794 0.00002 0.00000 0.00015 0.00015 2.05809 R7 2.88449 0.00132 0.00000 0.00191 0.00191 2.88640 R8 4.05248 -0.02618 0.00000 0.00000 0.00000 4.05248 R9 2.05719 0.00002 0.00000 0.00007 0.00007 2.05726 R10 2.87618 0.00024 0.00000 0.00253 0.00265 2.87883 R11 4.05252 -0.02665 0.00000 0.00000 0.00000 4.05252 R12 2.06241 0.00205 0.00000 0.00799 0.00736 2.06977 R13 2.07708 0.00005 0.00000 -0.00011 -0.00011 2.07697 R14 2.92191 -0.00072 0.00000 -0.00027 0.00038 2.92228 R15 8.18076 -0.00467 0.00000 -0.14824 -0.14895 8.03181 R16 2.07359 -0.00005 0.00000 -0.00011 -0.00011 2.07348 R17 2.06978 -0.00359 0.00000 -0.00536 -0.00461 2.06517 R18 5.10348 -0.00267 0.00000 -0.24555 -0.24496 4.85852 R19 2.08558 -0.00003 0.00000 -0.00089 -0.00089 2.08469 R20 2.07349 -0.00022 0.00000 -0.00034 -0.00069 2.07280 R21 2.70100 -0.00080 0.00000 -0.00281 -0.00241 2.69859 R22 2.67352 0.00166 0.00000 0.00180 0.00140 2.67493 R23 2.62391 -0.00013 0.00000 -0.00300 -0.00272 2.62118 R24 2.68201 0.00116 0.00000 -0.00316 -0.00347 2.67854 R25 2.04722 -0.00004 0.00000 -0.00025 -0.00025 2.04697 R26 2.74410 0.00270 0.00000 0.00094 0.00116 2.74527 R27 2.05822 -0.00005 0.00000 -0.00038 -0.00038 2.05783 A1 2.03733 0.00042 0.00000 0.00015 0.00011 2.03745 A2 2.12476 -0.00024 0.00000 -0.00010 -0.00007 2.12469 A3 2.11613 -0.00022 0.00000 0.00005 0.00006 2.11619 A4 2.04871 -0.00113 0.00000 0.00057 0.00074 2.04946 A5 2.11329 0.00044 0.00000 0.00058 0.00054 2.11383 A6 2.09621 0.00059 0.00000 -0.00024 -0.00032 2.09589 A7 2.06113 -0.00024 0.00000 -0.00236 -0.00247 2.05866 A8 2.06895 0.00069 0.00000 0.00095 0.00128 2.07023 A9 1.67905 -0.00172 0.00000 0.00160 0.00138 1.68042 A10 2.00584 -0.00046 0.00000 0.00139 0.00110 2.00693 A11 1.79414 0.00065 0.00000 0.00518 0.00558 1.79973 A12 1.75174 0.00115 0.00000 -0.00679 -0.00683 1.74491 A13 2.05096 -0.00062 0.00000 0.00087 0.00076 2.05172 A14 1.96676 0.00071 0.00000 -0.00213 -0.00198 1.96477 A15 1.78279 -0.00124 0.00000 -0.00010 -0.00019 1.78260 A16 2.03681 -0.00040 0.00000 0.00163 0.00171 2.03851 A17 1.79076 0.00045 0.00000 -0.00150 -0.00146 1.78929 A18 1.77883 0.00125 0.00000 0.00109 0.00098 1.77981 A19 1.95786 -0.00019 0.00000 -0.00270 -0.00299 1.95487 A20 1.87269 0.00061 0.00000 -0.00077 -0.00060 1.87209 A21 1.90797 -0.00153 0.00000 -0.00445 -0.00429 1.90368 A22 1.85764 -0.00039 0.00000 0.00447 0.00442 1.86206 A23 1.94698 0.00113 0.00000 0.00248 0.00277 1.94975 A24 1.91853 0.00041 0.00000 0.00118 0.00085 1.91938 A25 1.58563 -0.00184 0.00000 -0.01280 -0.01351 1.57211 A26 1.94240 -0.00010 0.00000 0.00075 0.00028 1.94268 A27 1.91850 0.00014 0.00000 0.00445 0.00493 1.92343 A28 1.92125 0.00002 0.00000 0.00149 0.00002 1.92126 A29 1.92589 0.00059 0.00000 0.00417 0.00379 1.92968 A30 1.87803 -0.00015 0.00000 -0.00881 -0.00628 1.87175 A31 1.87624 -0.00053 0.00000 -0.00242 -0.00314 1.87310 A32 2.72225 -0.00181 0.00000 0.03815 0.03667 2.75892 A33 1.92046 -0.00080 0.00000 -0.00159 -0.00171 1.91875 A34 1.90484 0.00019 0.00000 -0.00161 -0.00147 1.90337 A35 1.93084 0.00006 0.00000 0.00041 0.00059 1.93143 A36 1.89458 0.00034 0.00000 0.00311 0.00377 1.89835 A37 1.94330 0.00105 0.00000 -0.00533 -0.00554 1.93776 A38 1.86842 -0.00084 0.00000 0.00530 0.00464 1.87306 A39 0.49726 0.00065 0.00000 0.00068 0.00192 0.49918 A40 1.30649 -0.00251 0.00000 0.04675 0.04660 1.35309 A41 1.42725 -0.00279 0.00000 0.04285 0.04279 1.47004 A42 1.86264 0.00141 0.00000 0.00893 0.00745 1.87009 A43 1.85323 0.00065 0.00000 0.01403 0.01296 1.86619 A44 1.90002 0.00074 0.00000 0.00526 0.00577 1.90579 A45 1.72705 -0.00108 0.00000 0.00260 0.00242 1.72947 A46 1.79023 0.00157 0.00000 -0.00213 -0.00205 1.78818 A47 1.99300 -0.00057 0.00000 -0.00519 -0.00494 1.98806 A48 1.89762 -0.00033 0.00000 0.00018 -0.00026 1.89736 A49 2.12373 0.00006 0.00000 0.00095 0.00086 2.12459 A50 2.00507 0.00222 0.00000 -0.00481 -0.00449 2.00058 A51 1.86901 0.00068 0.00000 0.00266 0.00256 1.87157 A52 1.69614 -0.00169 0.00000 0.00225 0.00220 1.69834 A53 1.82457 -0.00109 0.00000 0.00196 0.00188 1.82645 A54 1.96855 -0.00041 0.00000 -0.00199 -0.00213 1.96643 A55 2.10493 0.00071 0.00000 -0.00053 -0.00043 2.10450 D1 -0.13007 -0.00008 0.00000 0.00031 0.00044 -0.12963 D2 -3.03363 0.00036 0.00000 -0.00396 -0.00406 -3.03769 D3 2.90588 -0.00050 0.00000 0.00135 0.00154 2.90742 D4 0.00231 -0.00006 0.00000 -0.00291 -0.00295 -0.00064 D5 3.07784 -0.00055 0.00000 -0.00353 -0.00349 3.07434 D6 -0.76067 -0.00109 0.00000 -0.00244 -0.00223 -0.76290 D7 1.13476 -0.00003 0.00000 -0.00203 -0.00193 1.13283 D8 0.04134 -0.00013 0.00000 -0.00456 -0.00458 0.03675 D9 2.48601 -0.00066 0.00000 -0.00347 -0.00332 2.48269 D10 -1.90174 0.00040 0.00000 -0.00306 -0.00302 -1.90477 D11 -3.00016 0.00057 0.00000 -0.00691 -0.00735 -3.00751 D12 0.72561 0.00074 0.00000 -0.00731 -0.00755 0.71806 D13 -1.11357 0.00024 0.00000 -0.00057 -0.00072 -1.11429 D14 -0.09416 0.00011 0.00000 -0.00257 -0.00278 -0.09694 D15 -2.65158 0.00028 0.00000 -0.00297 -0.00298 -2.65456 D16 1.79243 -0.00022 0.00000 0.00376 0.00385 1.79628 D17 -0.36920 -0.00075 0.00000 0.01535 0.01558 -0.35362 D18 1.76982 0.00003 0.00000 0.02424 0.02406 1.79388 D19 -2.44983 -0.00052 0.00000 0.02490 0.02322 -2.42661 D20 -2.94451 -0.00065 0.00000 0.01617 0.01655 -2.92795 D21 -0.80548 0.00014 0.00000 0.02506 0.02503 -0.78046 D22 1.25805 -0.00041 0.00000 0.02572 0.02420 1.28224 D23 1.42806 -0.00188 0.00000 0.01346 0.01350 1.44156 D24 -2.71611 -0.00110 0.00000 0.02235 0.02198 -2.69413 D25 -0.65257 -0.00164 0.00000 0.02300 0.02115 -0.63143 D26 -2.92085 0.00067 0.00000 -0.00037 -0.00077 -2.92162 D27 -0.83545 -0.00021 0.00000 -0.00297 -0.00297 -0.83842 D28 1.35390 -0.00001 0.00000 -0.00169 -0.00183 1.35208 D29 -0.81436 0.00003 0.00000 -0.00099 -0.00145 -0.81581 D30 1.27104 -0.00086 0.00000 -0.00358 -0.00365 1.26739 D31 -2.82279 -0.00065 0.00000 -0.00230 -0.00251 -2.82530 D32 1.25812 0.00016 0.00000 -0.00021 -0.00089 1.25724 D33 -2.93966 -0.00073 0.00000 -0.00280 -0.00309 -2.94274 D34 -0.75030 -0.00052 0.00000 -0.00152 -0.00195 -0.75225 D35 -3.06789 0.00065 0.00000 0.00805 0.00813 -3.05976 D36 -1.03374 0.00044 0.00000 0.01151 0.01147 -1.02228 D37 1.04613 0.00044 0.00000 0.01002 0.00978 1.05591 D38 -0.61718 0.00001 0.00000 0.00883 0.00899 -0.60819 D39 1.41696 -0.00019 0.00000 0.01228 0.01233 1.42929 D40 -2.78635 -0.00019 0.00000 0.01079 0.01064 -2.77570 D41 1.31738 0.00116 0.00000 0.00839 0.00856 1.32593 D42 -2.93167 0.00095 0.00000 0.01184 0.01190 -2.91977 D43 -0.85179 0.00096 0.00000 0.01035 0.01021 -0.84158 D44 -2.65060 -0.00186 0.00000 -0.00079 -0.00101 -2.65161 D45 -0.63299 -0.00151 0.00000 0.00069 0.00047 -0.63252 D46 1.55107 -0.00126 0.00000 0.00214 0.00198 1.55305 D47 1.50049 -0.00087 0.00000 -0.00112 -0.00119 1.49930 D48 -2.76510 -0.00051 0.00000 0.00036 0.00029 -2.76480 D49 -0.58103 -0.00026 0.00000 0.00181 0.00180 -0.57923 D50 -0.61454 -0.00109 0.00000 -0.00275 -0.00287 -0.61742 D51 1.40306 -0.00074 0.00000 -0.00127 -0.00139 1.40167 D52 -2.69606 -0.00048 0.00000 0.00018 0.00011 -2.69595 D53 -1.49313 0.00147 0.00000 -0.02482 -0.02432 -1.51745 D54 2.74689 0.00107 0.00000 -0.02515 -0.02466 2.72223 D55 0.65421 0.00017 0.00000 -0.03078 -0.03008 0.62414 D56 -0.46150 0.00034 0.00000 -0.01555 -0.01545 -0.47695 D57 -2.59627 -0.00019 0.00000 -0.02463 -0.02460 -2.62087 D58 1.64473 0.00021 0.00000 -0.01891 -0.01927 1.62546 D59 -2.63703 0.00089 0.00000 -0.01060 -0.01045 -2.64748 D60 1.51139 0.00037 0.00000 -0.01968 -0.01960 1.49179 D61 -0.53080 0.00076 0.00000 -0.01396 -0.01427 -0.54507 D62 1.58976 0.00042 0.00000 -0.01842 -0.01821 1.57155 D63 -0.54500 -0.00011 0.00000 -0.02750 -0.02736 -0.57237 D64 -2.58720 0.00028 0.00000 -0.02179 -0.02203 -2.60923 D65 -0.71490 -0.00025 0.00000 0.03935 0.03968 -0.67522 D66 1.04499 -0.00192 0.00000 0.04257 0.04228 1.08728 D67 0.40825 0.00014 0.00000 -0.10476 -0.10497 0.30328 D68 -1.71124 0.00034 0.00000 -0.10108 -0.10143 -1.81268 D69 2.49764 0.00000 0.00000 -0.09998 -0.10089 2.39675 D70 1.76073 -0.00097 0.00000 0.12566 0.12637 1.88710 D71 0.48107 -0.00110 0.00000 0.10616 0.10664 0.58771 D72 2.53231 -0.00001 0.00000 -0.01269 -0.01361 2.51870 D73 3.02543 0.00102 0.00000 -0.01567 -0.01480 3.01063 D74 -1.66744 -0.00005 0.00000 -0.01370 -0.01412 -1.68156 D75 -1.17431 0.00099 0.00000 -0.01668 -0.01532 -1.18963 D76 0.38500 -0.00025 0.00000 -0.00841 -0.00938 0.37562 D77 0.87812 0.00078 0.00000 -0.01140 -0.01057 0.86755 D78 -1.82805 0.00077 0.00000 -0.08181 -0.08166 -1.90971 D79 2.36193 0.00143 0.00000 -0.08078 -0.08096 2.28097 D80 0.26235 0.00046 0.00000 -0.07917 -0.07909 0.18325 D81 1.62988 -0.00080 0.00000 0.07536 0.07519 1.70508 D82 -2.51194 -0.00105 0.00000 0.06989 0.06958 -2.44237 D83 -0.44374 -0.00056 0.00000 0.07390 0.07385 -0.36989 D84 -1.92119 -0.00244 0.00000 0.05256 0.05256 -1.86863 D85 2.45091 -0.00127 0.00000 0.04896 0.04878 2.49969 D86 0.01649 -0.00041 0.00000 0.05277 0.05290 0.06939 D87 2.48473 0.00148 0.00000 -0.03829 -0.03838 2.44635 D88 0.44169 0.00019 0.00000 -0.04029 -0.04035 0.40133 D89 -1.87612 0.00045 0.00000 -0.03971 -0.03974 -1.91585 D90 -0.40936 -0.00070 0.00000 0.00067 0.00079 -0.40857 D91 1.72532 0.00164 0.00000 -0.00254 -0.00215 1.72317 D92 -2.32045 0.00058 0.00000 -0.00389 -0.00369 -2.32414 D93 -2.41953 -0.00216 0.00000 -0.00434 -0.00465 -2.42418 D94 -0.28485 0.00018 0.00000 -0.00755 -0.00759 -0.29244 D95 1.95257 -0.00087 0.00000 -0.00890 -0.00913 1.94344 D96 1.49245 -0.00089 0.00000 0.00281 0.00271 1.49517 D97 -2.65606 0.00145 0.00000 -0.00040 -0.00022 -2.65628 D98 -0.41864 0.00039 0.00000 -0.00175 -0.00176 -0.42040 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.168663 0.001800 NO RMS Displacement 0.024619 0.001200 NO Predicted change in Energy= 2.574922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381331 0.157522 -0.076757 2 6 0 0.343695 1.520697 0.064686 3 6 0 -0.683188 2.070456 0.904829 4 6 0 -0.508886 -0.605789 0.760188 5 1 0 0.977863 -0.321116 -0.849907 6 1 0 0.913874 2.170658 -0.596365 7 1 0 -0.802504 3.152837 0.923387 8 1 0 -0.536634 -1.684229 0.614017 9 6 0 -0.529805 -0.106999 2.199476 10 1 0 -1.144827 -0.742857 2.845282 11 1 0 0.498797 -0.170185 2.581546 12 6 0 -1.010827 1.362574 2.218054 13 1 0 -0.564388 1.903568 3.061823 14 1 0 -2.091996 1.347565 2.376628 15 6 0 -4.279890 1.090827 0.829637 16 1 0 -5.167722 0.847584 0.221712 17 1 0 -4.590604 1.512150 1.793529 18 8 0 -3.491976 2.059868 0.137227 19 8 0 -3.471094 -0.056171 1.013788 20 6 0 -2.339186 1.418742 -0.291718 21 1 0 -1.989036 1.748061 -1.262432 22 6 0 -2.435773 0.009580 0.047933 23 1 0 -2.541581 -0.742395 -0.732559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371009 0.000000 3 C 2.399172 1.436163 0.000000 4 C 1.440697 2.394276 2.685813 0.000000 5 H 1.087523 2.151958 3.399677 2.209948 0.000000 6 H 2.146231 1.088366 2.194135 3.401932 2.505457 7 H 3.372486 2.171410 1.089096 3.773608 4.287497 8 H 2.170686 3.368723 3.768781 1.088655 2.508955 9 C 2.466044 2.823069 2.537902 1.523410 3.408467 10 H 3.417331 3.882149 3.448651 2.184222 4.282301 11 H 2.681000 3.036070 3.037916 2.126622 3.468019 12 C 2.942178 2.548868 1.527417 2.500355 4.025182 13 H 3.713993 3.155001 2.166699 3.405507 4.757036 14 H 3.681392 3.362684 2.161829 2.989098 4.755950 15 C 4.839379 4.706110 3.728484 4.135674 5.697229 16 H 5.599755 5.554589 4.698203 4.909888 6.346845 17 H 5.482073 5.228411 4.045911 4.713161 6.430898 18 O 4.320558 3.874061 2.911807 4.048782 5.159747 19 O 4.009505 4.235555 3.508111 3.023420 4.830816 20 C 3.006342 2.708370 2.144478 2.924932 3.787016 21 H 3.091000 2.693431 2.550725 3.438379 3.640627 22 C 2.823740 3.163732 2.837788 2.144500 3.545193 23 H 3.127833 3.752599 3.747906 2.525629 3.546510 6 7 8 9 10 6 H 0.000000 7 H 2.494048 0.000000 8 H 4.292919 4.854236 0.000000 9 C 3.884411 3.511310 2.236377 0.000000 10 H 4.956990 4.357441 2.496923 1.095278 0.000000 11 H 3.968746 3.935143 2.689910 1.099087 1.760401 12 C 3.504059 2.219145 3.475746 1.546406 2.200957 13 H 3.954609 2.488027 4.343365 2.187971 2.717971 14 H 4.307136 2.652114 3.836369 2.141864 2.342355 15 C 5.493150 4.043870 4.664697 4.168259 4.153774 16 H 6.277386 4.986147 5.292538 5.131574 5.059278 17 H 6.036928 4.218851 5.295542 4.390504 4.250249 18 O 4.467879 3.007638 4.793709 4.209827 4.549498 19 O 5.174872 4.174599 3.379563 3.171691 3.039313 20 C 3.352698 2.616287 3.701078 3.436246 3.992464 21 H 3.008175 2.856406 4.172667 4.189917 4.877568 22 C 4.038008 3.648843 2.606947 2.876707 3.171413 23 H 4.521570 4.575956 2.592322 3.612174 3.840816 11 12 13 14 15 11 H 0.000000 12 C 2.181844 0.000000 13 H 2.379386 1.097237 0.000000 14 H 3.009612 1.092839 1.764149 0.000000 15 C 5.243585 3.562066 4.410007 2.691834 0.000000 16 H 6.222065 4.640083 5.511081 3.788632 1.103171 17 H 5.417862 3.607963 4.239363 2.571018 1.096879 18 O 5.184023 3.312425 4.141070 2.735367 1.428033 19 O 4.269766 3.084803 4.060046 2.393683 1.415510 20 C 4.339871 2.840184 3.825075 2.680716 2.265237 21 H 4.964388 3.635832 4.555544 3.662479 3.171233 22 C 3.881135 2.927540 4.021543 2.707620 2.276164 23 H 4.533719 3.934491 5.030681 3.773209 2.970333 16 17 18 19 20 16 H 0.000000 17 H 1.801478 0.000000 18 O 2.069999 2.061629 0.000000 19 O 2.079111 2.078685 2.290506 0.000000 20 C 2.930947 3.070158 1.387070 2.271769 0.000000 21 H 3.621821 4.020287 2.077282 3.260817 1.083208 22 C 2.862864 3.154064 2.308078 1.417423 1.452732 23 H 3.214853 3.957600 3.084228 2.093950 2.214908 21 22 23 21 H 0.000000 22 C 2.222374 0.000000 23 H 2.605464 1.088958 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082999 0.217981 -1.007574 2 6 0 1.871288 1.260976 -0.143278 3 6 0 0.843142 1.101441 0.846686 4 6 0 1.367668 -1.003063 -0.737463 5 1 0 2.681141 0.333935 -1.908400 6 1 0 2.298535 2.243899 -0.332657 7 1 0 0.579858 1.966792 1.453299 8 1 0 1.475830 -1.818407 -1.450683 9 6 0 1.383960 -1.375852 0.739542 10 1 0 0.909383 -2.345723 0.923279 11 1 0 2.436649 -1.477869 1.038589 12 6 0 0.710787 -0.246230 1.553276 13 1 0 1.139883 -0.189245 2.561521 14 1 0 -0.343960 -0.510361 1.663013 15 6 0 -2.583419 -0.217646 0.198394 16 1 0 -3.471883 -0.224453 -0.455496 17 1 0 -2.877516 -0.440693 1.231303 18 8 0 -1.986563 1.079121 0.160470 19 8 0 -1.615373 -1.140773 -0.264630 20 6 0 -0.791743 0.959255 -0.533793 21 1 0 -0.560938 1.811842 -1.160822 22 6 0 -0.671466 -0.403474 -1.022601 23 1 0 -0.730784 -0.616830 -2.088804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9817396 1.0019578 0.9292494 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 650.8763889775 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= 1.12D-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= 0.999984 -0.005224 0.002289 -0.000400 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486476094 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0098 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 -0.000502980 -0.000366521 -0.000398999 2 6 0.000253670 -0.000189545 0.000217150 3 6 -0.021038634 -0.008305132 -0.016697861 4 6 -0.026261086 0.009056114 -0.009896723 5 1 -0.000100732 0.000010423 -0.000100954 6 1 -0.000043330 -0.000047568 -0.000092648 7 1 -0.000343929 -0.000050300 -0.000681703 8 1 0.000202535 -0.000071448 0.000682420 9 6 -0.000698090 0.000807889 -0.000638870 10 1 -0.002210219 0.001788951 -0.001073780 11 1 -0.000209047 -0.000291334 0.000449082 12 6 -0.000798046 -0.004535367 0.000158221 13 1 0.000605287 -0.000165050 -0.000218407 14 1 0.000222176 0.006106388 0.002150085 15 6 0.000337527 0.000989782 -0.000954115 16 1 0.000170268 0.000323501 -0.000333253 17 1 0.001547446 -0.003850258 0.000283256 18 8 0.001445014 -0.000392843 0.002181979 19 8 -0.000084453 -0.001351975 -0.000413883 20 6 0.021853714 0.007905985 0.016249483 21 1 -0.001028356 0.000569169 -0.000113785 22 6 0.025548783 -0.008058379 0.009474853 23 1 0.001132482 0.000117518 -0.000231548 ------------------------------------------------------------------- Cartesian Forces: Max 0.026261086 RMS 0.006998429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026693548 RMS 0.002955133 Search for a saddle point. Step number 40 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 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00082 0.00203 0.00849 0.01244 Eigenvalues --- 0.01335 0.01384 0.01521 0.01750 0.01990 Eigenvalues --- 0.02221 0.02370 0.02433 0.02602 0.02866 Eigenvalues --- 0.03251 0.03397 0.03571 0.04002 0.04290 Eigenvalues --- 0.04550 0.04877 0.05133 0.05247 0.05300 Eigenvalues --- 0.05685 0.06145 0.06446 0.07726 0.08180 Eigenvalues --- 0.08830 0.09330 0.10601 0.11674 0.11777 Eigenvalues --- 0.12185 0.14906 0.16052 0.16971 0.18135 Eigenvalues --- 0.22267 0.23568 0.24594 0.26180 0.27048 Eigenvalues --- 0.28648 0.29081 0.30352 0.30868 0.31389 Eigenvalues --- 0.32795 0.33749 0.35159 0.35169 0.36024 Eigenvalues --- 0.36116 0.38808 0.38919 0.40300 0.40430 Eigenvalues --- 0.424831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 D71 D70 D67 D69 1 0.43564 -0.33487 -0.33262 0.30280 0.29267 D68 R15 D78 D79 D80 1 0.28546 0.19590 0.17036 0.16731 0.16482 RFO step: Lambda0=1.740885865D-03 Lambda=-2.95172706D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.02079448 RMS(Int)= 0.00147445 Iteration 2 RMS(Cart)= 0.00089585 RMS(Int)= 0.00024913 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00024912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024912 Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59083 -0.00206 0.00000 0.00039 0.00024 2.59107 R2 2.72252 -0.00065 0.00000 -0.00123 -0.00132 2.72120 R3 2.05512 0.00001 0.00000 0.00002 0.00002 2.05514 R4 2.71396 -0.00134 0.00000 -0.00044 -0.00047 2.71348 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.05809 -0.00002 0.00000 -0.00006 -0.00006 2.05804 R7 2.88640 0.00113 0.00000 0.00062 0.00065 2.88705 R8 4.05248 -0.02604 0.00000 0.00000 0.00000 4.05248 R9 2.05726 -0.00003 0.00000 0.00013 0.00013 2.05739 R10 2.87883 0.00010 0.00000 -0.00146 -0.00136 2.87747 R11 4.05252 -0.02669 0.00000 0.00000 0.00000 4.05252 R12 2.06977 -0.00014 0.00000 -0.00729 -0.00769 2.06209 R13 2.07697 -0.00002 0.00000 -0.00006 -0.00006 2.07691 R14 2.92228 -0.00136 0.00000 -0.00265 -0.00241 2.91987 R15 8.03181 -0.00428 0.00000 -0.20659 -0.20701 7.82479 R16 2.07348 0.00000 0.00000 -0.00036 -0.00036 2.07312 R17 2.06517 -0.00261 0.00000 0.00144 0.00194 2.06710 R18 4.85852 -0.00271 0.00000 -0.20426 -0.20381 4.65471 R19 2.08469 -0.00002 0.00000 -0.00072 -0.00072 2.08397 R20 2.07280 0.00023 0.00000 0.00105 0.00084 2.07364 R21 2.69859 -0.00058 0.00000 -0.00251 -0.00240 2.69619 R22 2.67493 0.00193 0.00000 0.00513 0.00498 2.67991 R23 2.62118 0.00036 0.00000 0.00020 0.00024 2.62143 R24 2.67854 0.00125 0.00000 -0.00285 -0.00294 2.67560 R25 2.04697 -0.00006 0.00000 -0.00011 -0.00011 2.04686 R26 2.74527 0.00236 0.00000 -0.00073 -0.00058 2.74469 R27 2.05783 -0.00002 0.00000 -0.00076 -0.00076 2.05707 A1 2.03745 0.00024 0.00000 -0.00035 -0.00037 2.03708 A2 2.12469 -0.00016 0.00000 -0.00035 -0.00033 2.12436 A3 2.11619 -0.00011 0.00000 0.00056 0.00056 2.11675 A4 2.04946 -0.00110 0.00000 0.00111 0.00120 2.05065 A5 2.11383 0.00039 0.00000 -0.00029 -0.00032 2.11351 A6 2.09589 0.00059 0.00000 -0.00068 -0.00072 2.09517 A7 2.05866 -0.00019 0.00000 -0.00074 -0.00080 2.05786 A8 2.07023 0.00067 0.00000 0.00041 0.00056 2.07079 A9 1.68042 -0.00175 0.00000 0.00528 0.00509 1.68551 A10 2.00693 -0.00050 0.00000 0.00213 0.00199 2.00893 A11 1.79973 0.00059 0.00000 -0.00111 -0.00091 1.79882 A12 1.74491 0.00125 0.00000 -0.00753 -0.00747 1.73744 A13 2.05172 -0.00068 0.00000 0.00081 0.00077 2.05249 A14 1.96477 0.00078 0.00000 0.00279 0.00281 1.96758 A15 1.78260 -0.00115 0.00000 0.00120 0.00111 1.78371 A16 2.03851 -0.00043 0.00000 -0.00279 -0.00275 2.03576 A17 1.78929 0.00043 0.00000 0.00188 0.00188 1.79118 A18 1.77981 0.00121 0.00000 -0.00434 -0.00429 1.77552 A19 1.95487 0.00003 0.00000 -0.00100 -0.00104 1.95382 A20 1.87209 0.00057 0.00000 0.00247 0.00251 1.87460 A21 1.90368 -0.00138 0.00000 0.00120 0.00129 1.90498 A22 1.86206 -0.00048 0.00000 0.00136 0.00133 1.86339 A23 1.94975 0.00087 0.00000 -0.00780 -0.00779 1.94196 A24 1.91938 0.00043 0.00000 0.00434 0.00422 1.92360 A25 1.57211 -0.00131 0.00000 0.01490 0.01450 1.58662 A26 1.94268 -0.00013 0.00000 0.00115 0.00092 1.94360 A27 1.92343 0.00014 0.00000 0.00355 0.00375 1.92718 A28 1.92126 -0.00012 0.00000 -0.00277 -0.00328 1.91798 A29 1.92968 0.00054 0.00000 0.00223 0.00205 1.93173 A30 1.87175 -0.00018 0.00000 -0.01016 -0.00910 1.86265 A31 1.87310 -0.00027 0.00000 0.00576 0.00539 1.87849 A32 2.75892 -0.00155 0.00000 0.03596 0.03569 2.79461 A33 1.91875 -0.00073 0.00000 -0.00001 -0.00008 1.91867 A34 1.90337 0.00039 0.00000 0.00120 0.00121 1.90458 A35 1.93143 0.00007 0.00000 -0.00002 0.00015 1.93158 A36 1.89835 0.00013 0.00000 -0.00148 -0.00121 1.89714 A37 1.93776 0.00121 0.00000 -0.00163 -0.00171 1.93605 A38 1.87306 -0.00107 0.00000 0.00202 0.00170 1.87476 A39 0.49918 0.00024 0.00000 0.00862 0.00963 0.50880 A40 1.35309 -0.00280 0.00000 0.03900 0.03889 1.39198 A41 1.47004 -0.00297 0.00000 0.03416 0.03419 1.50423 A42 1.87009 0.00140 0.00000 0.00512 0.00453 1.87462 A43 1.86619 0.00083 0.00000 0.00923 0.00856 1.87474 A44 1.90579 0.00067 0.00000 -0.00184 -0.00159 1.90420 A45 1.72947 -0.00105 0.00000 0.00379 0.00368 1.73315 A46 1.78818 0.00150 0.00000 0.00113 0.00116 1.78934 A47 1.98806 -0.00057 0.00000 -0.00441 -0.00432 1.98374 A48 1.89736 -0.00025 0.00000 0.00039 0.00020 1.89757 A49 2.12459 0.00005 0.00000 0.00156 0.00154 2.12613 A50 2.00058 0.00224 0.00000 -0.00817 -0.00790 1.99268 A51 1.87157 0.00066 0.00000 0.00286 0.00275 1.87432 A52 1.69834 -0.00178 0.00000 -0.00354 -0.00355 1.69479 A53 1.82645 -0.00107 0.00000 0.00330 0.00320 1.82965 A54 1.96643 -0.00040 0.00000 0.00334 0.00323 1.96965 A55 2.10450 0.00076 0.00000 0.00065 0.00072 2.10521 D1 -0.12963 -0.00009 0.00000 0.00228 0.00234 -0.12729 D2 -3.03769 0.00041 0.00000 0.00174 0.00170 -3.03599 D3 2.90742 -0.00048 0.00000 0.00076 0.00085 2.90827 D4 -0.00064 0.00002 0.00000 0.00022 0.00021 -0.00043 D5 3.07434 -0.00045 0.00000 0.00174 0.00177 3.07612 D6 -0.76290 -0.00102 0.00000 0.00169 0.00176 -0.76115 D7 1.13283 0.00007 0.00000 -0.00165 -0.00155 1.13127 D8 0.03675 -0.00006 0.00000 0.00332 0.00331 0.04006 D9 2.48269 -0.00063 0.00000 0.00326 0.00329 2.48599 D10 -1.90477 0.00046 0.00000 -0.00007 -0.00002 -1.90478 D11 -3.00751 0.00065 0.00000 -0.00080 -0.00099 -3.00850 D12 0.71806 0.00083 0.00000 -0.00473 -0.00480 0.71325 D13 -1.11429 0.00023 0.00000 0.00083 0.00075 -1.11354 D14 -0.09694 0.00013 0.00000 -0.00022 -0.00030 -0.09724 D15 -2.65456 0.00031 0.00000 -0.00414 -0.00412 -2.65867 D16 1.79628 -0.00028 0.00000 0.00142 0.00144 1.79772 D17 -0.35362 -0.00087 0.00000 0.00148 0.00160 -0.35202 D18 1.79388 -0.00017 0.00000 0.00763 0.00752 1.80140 D19 -2.42661 -0.00049 0.00000 0.01519 0.01443 -2.41218 D20 -2.92795 -0.00078 0.00000 -0.00142 -0.00122 -2.92918 D21 -0.78046 -0.00008 0.00000 0.00474 0.00470 -0.77576 D22 1.28224 -0.00040 0.00000 0.01230 0.01161 1.29385 D23 1.44156 -0.00199 0.00000 0.00331 0.00329 1.44485 D24 -2.69413 -0.00128 0.00000 0.00947 0.00921 -2.68492 D25 -0.63143 -0.00160 0.00000 0.01703 0.01612 -0.61531 D26 -2.92162 0.00077 0.00000 -0.01107 -0.01119 -2.93281 D27 -0.83842 -0.00014 0.00000 -0.01487 -0.01485 -0.85327 D28 1.35208 0.00005 0.00000 -0.01132 -0.01133 1.34074 D29 -0.81581 0.00014 0.00000 -0.01037 -0.01056 -0.82637 D30 1.26739 -0.00077 0.00000 -0.01418 -0.01423 1.25317 D31 -2.82530 -0.00058 0.00000 -0.01062 -0.01071 -2.83601 D32 1.25724 0.00025 0.00000 -0.01117 -0.01139 1.24585 D33 -2.94274 -0.00065 0.00000 -0.01497 -0.01506 -2.95780 D34 -0.75225 -0.00047 0.00000 -0.01142 -0.01154 -0.76379 D35 -3.05976 0.00060 0.00000 -0.01411 -0.01406 -3.07382 D36 -1.02228 0.00038 0.00000 -0.01151 -0.01150 -1.03377 D37 1.05591 0.00046 0.00000 -0.00428 -0.00431 1.05160 D38 -0.60819 -0.00008 0.00000 -0.01266 -0.01261 -0.62080 D39 1.42929 -0.00030 0.00000 -0.01005 -0.01004 1.41925 D40 -2.77570 -0.00022 0.00000 -0.00282 -0.00285 -2.77855 D41 1.32593 0.00101 0.00000 -0.01428 -0.01415 1.31178 D42 -2.91977 0.00079 0.00000 -0.01167 -0.01159 -2.93135 D43 -0.84158 0.00087 0.00000 -0.00445 -0.00440 -0.84598 D44 -2.65161 -0.00197 0.00000 -0.00981 -0.00988 -2.66149 D45 -0.63252 -0.00160 0.00000 -0.00847 -0.00858 -0.64110 D46 1.55305 -0.00134 0.00000 -0.00833 -0.00842 1.54463 D47 1.49930 -0.00093 0.00000 -0.01192 -0.01191 1.48739 D48 -2.76480 -0.00056 0.00000 -0.01057 -0.01061 -2.77541 D49 -0.57923 -0.00030 0.00000 -0.01043 -0.01045 -0.58969 D50 -0.61742 -0.00110 0.00000 -0.00789 -0.00795 -0.62537 D51 1.40167 -0.00073 0.00000 -0.00655 -0.00666 1.39501 D52 -2.69595 -0.00047 0.00000 -0.00641 -0.00650 -2.70245 D53 -1.51745 0.00138 0.00000 -0.01831 -0.01807 -1.53552 D54 2.72223 0.00096 0.00000 -0.02158 -0.02134 2.70088 D55 0.62414 0.00024 0.00000 -0.02323 -0.02283 0.60130 D56 -0.47695 0.00049 0.00000 0.00309 0.00307 -0.47389 D57 -2.62087 0.00002 0.00000 -0.00384 -0.00384 -2.62471 D58 1.62546 0.00015 0.00000 -0.00607 -0.00613 1.61933 D59 -2.64748 0.00085 0.00000 0.00891 0.00883 -2.63865 D60 1.49179 0.00038 0.00000 0.00198 0.00192 1.49371 D61 -0.54507 0.00051 0.00000 -0.00025 -0.00037 -0.54544 D62 1.57155 0.00063 0.00000 0.00929 0.00933 1.58088 D63 -0.57237 0.00015 0.00000 0.00236 0.00242 -0.56994 D64 -2.60923 0.00029 0.00000 0.00013 0.00014 -2.60909 D65 -0.67522 -0.00068 0.00000 0.03573 0.03570 -0.63952 D66 1.08728 -0.00192 0.00000 0.03027 0.03036 1.11764 D67 0.30328 0.00005 0.00000 -0.06232 -0.06257 0.24071 D68 -1.81268 0.00039 0.00000 -0.05585 -0.05626 -1.86893 D69 2.39675 -0.00001 0.00000 -0.05614 -0.05667 2.34008 D70 1.88710 -0.00125 0.00000 0.07969 0.07970 1.96680 D71 0.58771 -0.00098 0.00000 0.05728 0.05729 0.64499 D72 2.51870 0.00029 0.00000 -0.00541 -0.00611 2.51259 D73 3.01063 0.00082 0.00000 0.00178 0.00234 3.01297 D74 -1.68156 0.00041 0.00000 -0.00485 -0.00541 -1.68697 D75 -1.18963 0.00093 0.00000 0.00233 0.00303 -1.18659 D76 0.37562 -0.00011 0.00000 -0.00426 -0.00509 0.37053 D77 0.86755 0.00042 0.00000 0.00293 0.00336 0.87091 D78 -1.90971 0.00085 0.00000 -0.05483 -0.05475 -1.96446 D79 2.28097 0.00143 0.00000 -0.05464 -0.05465 2.22632 D80 0.18325 0.00053 0.00000 -0.05302 -0.05291 0.13034 D81 1.70508 -0.00076 0.00000 0.05919 0.05908 1.76416 D82 -2.44237 -0.00081 0.00000 0.05802 0.05791 -2.38446 D83 -0.36989 -0.00062 0.00000 0.05654 0.05651 -0.31339 D84 -1.86863 -0.00243 0.00000 0.02794 0.02791 -1.84072 D85 2.49969 -0.00125 0.00000 0.02676 0.02666 2.52635 D86 0.06939 -0.00046 0.00000 0.02855 0.02857 0.09796 D87 2.44635 0.00154 0.00000 -0.03646 -0.03659 2.40976 D88 0.40133 0.00025 0.00000 -0.03777 -0.03784 0.36350 D89 -1.91585 0.00042 0.00000 -0.04378 -0.04383 -1.95968 D90 -0.40857 -0.00073 0.00000 0.01064 0.01068 -0.39790 D91 1.72317 0.00163 0.00000 0.00434 0.00458 1.72775 D92 -2.32414 0.00064 0.00000 0.01271 0.01281 -2.31133 D93 -2.42418 -0.00211 0.00000 0.01202 0.01184 -2.41234 D94 -0.29244 0.00025 0.00000 0.00572 0.00575 -0.28669 D95 1.94344 -0.00073 0.00000 0.01408 0.01397 1.95741 D96 1.49517 -0.00093 0.00000 0.01693 0.01686 1.51202 D97 -2.65628 0.00143 0.00000 0.01063 0.01076 -2.64551 D98 -0.42040 0.00044 0.00000 0.01900 0.01899 -0.40141 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.140564 0.001800 NO RMS Displacement 0.021330 0.001200 NO Predicted change in Energy=-2.836735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390055 0.156879 -0.070795 2 6 0 0.348272 1.520494 0.066404 3 6 0 -0.685511 2.071840 0.896558 4 6 0 -0.506725 -0.605051 0.759167 5 1 0 0.994317 -0.322352 -0.837567 6 1 0 0.922650 2.169528 -0.591921 7 1 0 -0.805091 3.154232 0.910440 8 1 0 -0.530478 -1.684301 0.617830 9 6 0 -0.547572 -0.103611 2.196342 10 1 0 -1.177795 -0.730504 2.829241 11 1 0 0.473202 -0.172690 2.597801 12 6 0 -1.027287 1.365125 2.207204 13 1 0 -0.596268 1.907180 3.058036 14 1 0 -2.112157 1.340868 2.345072 15 6 0 -4.262468 1.089991 0.853447 16 1 0 -5.184038 0.867800 0.289984 17 1 0 -4.516221 1.508465 1.835591 18 8 0 -3.493485 2.050904 0.131670 19 8 0 -3.465840 -0.075307 0.989833 20 6 0 -2.338524 1.416843 -0.302324 21 1 0 -1.995683 1.754545 -1.272700 22 6 0 -2.428567 0.005707 0.029528 23 1 0 -2.519144 -0.743637 -0.754838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371136 0.000000 3 C 2.399935 1.435913 0.000000 4 C 1.439996 2.393508 2.686371 0.000000 5 H 1.087536 2.151887 3.400172 2.209662 0.000000 6 H 2.146156 1.088369 2.193466 3.401007 2.504985 7 H 3.372732 2.170655 1.089066 3.774138 4.287194 8 H 2.170606 3.368528 3.769658 1.088724 2.509598 9 C 2.467166 2.824339 2.537923 1.522689 3.410260 10 H 3.414061 3.876744 3.439584 2.179743 4.281371 11 H 2.690155 3.048024 3.045449 2.127855 3.477889 12 C 2.942447 2.549378 1.527760 2.499878 4.025554 13 H 3.718329 3.160941 2.169577 3.406482 4.761984 14 H 3.674141 3.358319 2.160517 2.979784 4.748229 15 C 4.834345 4.697201 3.709516 4.121609 5.699827 16 H 5.630815 5.575164 4.696211 4.926123 6.392175 17 H 5.434394 5.176240 3.984158 4.658508 6.392472 18 O 4.325529 3.878749 2.910363 4.045811 5.168378 19 O 4.005842 4.236361 3.514139 3.014996 4.826326 20 C 3.014342 2.713959 2.144479 2.927509 3.797251 21 H 3.112693 2.709632 2.553999 3.451547 3.666462 22 C 2.824455 3.163349 2.838819 2.144499 3.546211 23 H 3.121263 3.744703 3.743826 2.522152 3.539595 6 7 8 9 10 6 H 0.000000 7 H 2.492352 0.000000 8 H 4.292677 4.855145 0.000000 9 C 3.886274 3.511894 2.233959 0.000000 10 H 4.952414 4.348779 2.493810 1.091209 0.000000 11 H 3.982752 3.943302 2.685633 1.099055 1.757986 12 C 3.504914 2.220782 3.474467 1.545131 2.191174 13 H 3.962086 2.492171 4.342541 2.188188 2.710700 14 H 4.303796 2.656103 3.825797 2.134612 2.323367 15 C 5.489986 4.027133 4.656174 4.126561 4.090620 16 H 6.305862 4.978747 5.317548 5.106335 5.005236 17 H 5.992590 4.163765 5.250033 4.298733 4.140702 18 O 4.476595 3.008534 4.792443 4.193233 4.513927 19 O 5.176879 4.185190 3.368025 3.157966 3.007965 20 C 3.359413 2.615479 3.705780 3.429667 3.970527 21 H 3.025284 2.853548 4.188865 4.193331 4.865216 22 C 4.037199 3.650328 2.608633 2.871442 3.153543 23 H 4.512097 4.572145 2.593040 3.606410 3.826880 11 12 13 14 15 11 H 0.000000 12 C 2.183783 0.000000 13 H 2.383577 1.097049 0.000000 14 H 3.006462 1.093865 1.768317 0.000000 15 C 5.202279 3.517777 4.355345 2.629016 0.000000 16 H 6.197823 4.604524 5.458027 3.726075 1.102792 17 H 5.319924 3.511596 4.125454 2.463165 1.097324 18 O 5.173082 3.295492 4.120453 2.703954 1.426762 19 O 4.255713 3.082755 4.054893 2.382159 1.418145 20 C 4.340869 2.831915 3.816792 2.658142 2.268083 21 H 4.978997 3.633066 4.553782 3.643209 3.178120 22 C 3.879190 2.924701 4.018057 2.691565 2.284230 23 H 4.529934 3.930166 5.026160 3.757691 2.997991 16 17 18 19 20 16 H 0.000000 17 H 1.801481 0.000000 18 O 2.069485 2.059994 0.000000 19 O 2.081212 2.080130 2.293029 0.000000 20 C 2.957910 3.053103 1.387198 2.273109 0.000000 21 H 3.659768 4.009382 2.074487 3.260180 1.083149 22 C 2.898907 3.143000 2.308098 1.415869 1.452425 23 H 3.284820 3.971222 3.089449 2.094463 2.214739 21 22 23 21 H 0.000000 22 C 2.222976 0.000000 23 H 2.604440 1.088554 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094991 0.200853 -0.994112 2 6 0 1.880361 1.252507 -0.140900 3 6 0 0.841250 1.109156 0.839684 4 6 0 1.367273 -1.011766 -0.722871 5 1 0 2.704143 0.305702 -1.888916 6 1 0 2.316213 2.230932 -0.333941 7 1 0 0.578953 1.982063 1.435751 8 1 0 1.478729 -1.835013 -1.426549 9 6 0 1.358002 -1.374193 0.756028 10 1 0 0.862235 -2.328935 0.938839 11 1 0 2.403875 -1.494529 1.071610 12 6 0 0.687698 -0.232937 1.553307 13 1 0 1.099377 -0.175891 2.568582 14 1 0 -0.372147 -0.489530 1.639500 15 6 0 -2.566395 -0.217826 0.217117 16 1 0 -3.486246 -0.237291 -0.390868 17 1 0 -2.806155 -0.436399 1.265383 18 8 0 -1.984280 1.082652 0.142626 19 8 0 -1.613369 -1.138976 -0.287225 20 6 0 -0.787191 0.962567 -0.547935 21 1 0 -0.559870 1.815690 -1.175405 22 6 0 -0.664437 -0.400360 -1.034660 23 1 0 -0.707229 -0.614207 -2.101144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9795754 1.0059382 0.9329700 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 651.3316903429 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= 0.999991 0.003010 0.002430 0.001601 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486732308 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0098 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 -0.000582082 -0.000306204 -0.000232977 2 6 0.000263614 0.000109412 0.000140406 3 6 -0.020786596 -0.008455655 -0.016768626 4 6 -0.025837622 0.008765643 -0.010176224 5 1 -0.000122073 0.000000435 -0.000101672 6 1 -0.000013624 -0.000038808 -0.000075774 7 1 -0.000372555 -0.000047616 -0.000537233 8 1 0.000151007 -0.000066207 0.000496136 9 6 0.000710644 0.001833414 -0.001544024 10 1 -0.003273503 -0.000181772 0.000430296 11 1 -0.000096115 -0.000133210 0.000333691 12 6 -0.001741212 -0.004549501 -0.000499676 13 1 0.000398899 -0.000060742 -0.000209312 14 1 0.001285728 0.006998761 0.002961927 15 6 0.000743963 0.000585994 -0.000821500 16 1 0.000295491 0.000186358 -0.000286080 17 1 0.001127817 -0.004021947 0.000197828 18 8 0.001619798 -0.000474420 0.001837214 19 8 -0.000618135 -0.000988451 -0.000882525 20 6 0.021733838 0.007800183 0.016076254 21 1 -0.000826576 0.000436549 -0.000084540 22 6 0.025241783 -0.007463592 0.009837516 23 1 0.000697512 0.000071376 -0.000091107 ------------------------------------------------------------------- Cartesian Forces: Max 0.025837622 RMS 0.006962912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026287381 RMS 0.002934538 Search for a saddle point. Step number 41 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 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00016 0.00091 0.00238 0.00855 0.01247 Eigenvalues --- 0.01334 0.01385 0.01523 0.01752 0.01988 Eigenvalues --- 0.02225 0.02371 0.02433 0.02605 0.02867 Eigenvalues --- 0.03247 0.03398 0.03564 0.03992 0.04290 Eigenvalues --- 0.04551 0.04881 0.05133 0.05252 0.05302 Eigenvalues --- 0.05689 0.06145 0.06445 0.07735 0.08171 Eigenvalues --- 0.08837 0.09335 0.10597 0.11678 0.11791 Eigenvalues --- 0.12182 0.14974 0.16086 0.17021 0.18127 Eigenvalues --- 0.22340 0.23607 0.24647 0.26209 0.27155 Eigenvalues --- 0.28787 0.29139 0.30359 0.30887 0.31426 Eigenvalues --- 0.32824 0.33758 0.35160 0.35170 0.36025 Eigenvalues --- 0.36117 0.38808 0.38919 0.40326 0.40437 Eigenvalues --- 0.425031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 D71 D70 D69 D67 1 0.45246 -0.29533 -0.25828 0.25270 0.25265 D68 R15 D78 D80 D79 1 0.24867 0.22923 0.20244 0.20004 0.19936 RFO step: Lambda0=1.248910067D-03 Lambda=-2.49105276D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.02168724 RMS(Int)= 0.00109427 Iteration 2 RMS(Cart)= 0.00096953 RMS(Int)= 0.00018825 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00018825 Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001219 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59107 -0.00195 0.00000 -0.00017 -0.00006 2.59101 R2 2.72120 -0.00067 0.00000 -0.00093 -0.00085 2.72035 R3 2.05514 0.00000 0.00000 0.00004 0.00004 2.05518 R4 2.71348 -0.00143 0.00000 -0.00110 -0.00108 2.71240 R5 2.05672 0.00001 0.00000 -0.00001 -0.00001 2.05671 R6 2.05804 -0.00001 0.00000 0.00007 0.00007 2.05810 R7 2.88705 0.00117 0.00000 0.00042 0.00025 2.88730 R8 4.05248 -0.02603 0.00000 0.00000 -0.00001 4.05247 R9 2.05739 0.00000 0.00000 0.00012 0.00012 2.05751 R10 2.87747 0.00029 0.00000 0.00056 0.00056 2.87802 R11 4.05252 -0.02629 0.00000 0.00000 0.00000 4.05252 R12 2.06209 0.00225 0.00000 0.00762 0.00735 2.06943 R13 2.07691 0.00004 0.00000 -0.00007 -0.00007 2.07684 R14 2.91987 -0.00077 0.00000 0.00155 0.00128 2.92116 R15 7.82479 -0.00398 0.00000 -0.21248 -0.21259 7.61220 R16 2.07312 -0.00004 0.00000 -0.00010 -0.00010 2.07302 R17 2.06710 -0.00330 0.00000 -0.00478 -0.00484 2.06226 R18 4.65471 -0.00236 0.00000 -0.19817 -0.19818 4.45653 R19 2.08397 -0.00014 0.00000 -0.00126 -0.00126 2.08271 R20 2.07364 0.00024 0.00000 0.00118 0.00139 2.07503 R21 2.69619 -0.00049 0.00000 -0.00110 -0.00113 2.69506 R22 2.67991 0.00119 0.00000 -0.00027 -0.00016 2.67975 R23 2.62143 0.00006 0.00000 -0.00143 -0.00137 2.62006 R24 2.67560 0.00110 0.00000 -0.00415 -0.00383 2.67177 R25 2.04686 -0.00005 0.00000 -0.00032 -0.00032 2.04654 R26 2.74469 0.00213 0.00000 -0.00125 -0.00123 2.74346 R27 2.05707 -0.00004 0.00000 -0.00042 -0.00042 2.05665 A1 2.03708 0.00036 0.00000 0.00118 0.00117 2.03825 A2 2.12436 -0.00021 0.00000 -0.00055 -0.00054 2.12382 A3 2.11675 -0.00019 0.00000 -0.00075 -0.00075 2.11600 A4 2.05065 -0.00116 0.00000 -0.00049 -0.00055 2.05010 A5 2.11351 0.00041 0.00000 0.00021 0.00023 2.11374 A6 2.09517 0.00062 0.00000 0.00034 0.00037 2.09554 A7 2.05786 -0.00021 0.00000 0.00079 0.00083 2.05870 A8 2.07079 0.00079 0.00000 0.00158 0.00152 2.07231 A9 1.68551 -0.00182 0.00000 0.00321 0.00324 1.68875 A10 2.00893 -0.00058 0.00000 -0.00117 -0.00113 2.00779 A11 1.79882 0.00063 0.00000 -0.00197 -0.00201 1.79681 A12 1.73744 0.00127 0.00000 -0.00337 -0.00342 1.73403 A13 2.05249 -0.00064 0.00000 -0.00086 -0.00082 2.05167 A14 1.96758 0.00071 0.00000 0.00346 0.00338 1.97096 A15 1.78371 -0.00123 0.00000 0.00221 0.00225 1.78596 A16 2.03576 -0.00041 0.00000 -0.00148 -0.00145 2.03431 A17 1.79118 0.00044 0.00000 0.00162 0.00158 1.79276 A18 1.77552 0.00130 0.00000 -0.00556 -0.00553 1.76999 A19 1.95382 -0.00005 0.00000 -0.00763 -0.00757 1.94625 A20 1.87460 0.00059 0.00000 0.00143 0.00155 1.87614 A21 1.90498 -0.00146 0.00000 0.00186 0.00178 1.90676 A22 1.86339 -0.00044 0.00000 0.00325 0.00325 1.86665 A23 1.94196 0.00095 0.00000 0.00091 0.00078 1.94274 A24 1.92360 0.00044 0.00000 0.00026 0.00028 1.92388 A25 1.58662 -0.00174 0.00000 0.00718 0.00658 1.59319 A26 1.94360 -0.00025 0.00000 0.00027 0.00041 1.94401 A27 1.92718 0.00007 0.00000 -0.00137 -0.00141 1.92578 A28 1.91798 0.00012 0.00000 0.00712 0.00708 1.92507 A29 1.93173 0.00069 0.00000 0.00223 0.00218 1.93391 A30 1.86265 -0.00025 0.00000 -0.00617 -0.00635 1.85629 A31 1.87849 -0.00040 0.00000 -0.00220 -0.00203 1.87646 A32 2.79461 -0.00172 0.00000 0.01167 0.01139 2.80599 A33 1.91867 -0.00063 0.00000 -0.00144 -0.00158 1.91709 A34 1.90458 0.00035 0.00000 -0.00007 -0.00011 1.90447 A35 1.93158 -0.00007 0.00000 -0.00074 -0.00042 1.93116 A36 1.89714 0.00008 0.00000 0.00226 0.00268 1.89981 A37 1.93605 0.00125 0.00000 -0.00118 -0.00106 1.93499 A38 1.87476 -0.00099 0.00000 0.00130 0.00062 1.87538 A39 0.50880 0.00054 0.00000 0.01632 0.01678 0.52559 A40 1.39198 -0.00267 0.00000 0.04139 0.04098 1.43296 A41 1.50423 -0.00291 0.00000 0.04821 0.04817 1.55240 A42 1.87462 0.00143 0.00000 0.00463 0.00397 1.87859 A43 1.87474 0.00083 0.00000 0.01134 0.01040 1.88514 A44 1.90420 0.00057 0.00000 -0.00249 -0.00235 1.90186 A45 1.73315 -0.00111 0.00000 0.00103 0.00093 1.73407 A46 1.78934 0.00172 0.00000 0.00262 0.00266 1.79200 A47 1.98374 -0.00045 0.00000 -0.00217 -0.00210 1.98164 A48 1.89757 -0.00042 0.00000 -0.00030 -0.00051 1.89706 A49 2.12613 0.00005 0.00000 0.00149 0.00157 2.12771 A50 1.99268 0.00229 0.00000 -0.00127 -0.00094 1.99174 A51 1.87432 0.00048 0.00000 -0.00061 -0.00066 1.87366 A52 1.69479 -0.00160 0.00000 0.00308 0.00310 1.69789 A53 1.82965 -0.00093 0.00000 0.00295 0.00270 1.83235 A54 1.96965 -0.00056 0.00000 -0.00474 -0.00472 1.96493 A55 2.10521 0.00072 0.00000 0.00042 0.00043 2.10565 D1 -0.12729 -0.00012 0.00000 0.00232 0.00231 -0.12498 D2 -3.03599 0.00042 0.00000 0.00199 0.00200 -3.03400 D3 2.90827 -0.00052 0.00000 0.00097 0.00097 2.90924 D4 -0.00043 0.00002 0.00000 0.00065 0.00066 0.00022 D5 3.07612 -0.00048 0.00000 0.00135 0.00135 3.07747 D6 -0.76115 -0.00105 0.00000 0.00228 0.00227 -0.75887 D7 1.13127 0.00007 0.00000 -0.00167 -0.00166 1.12961 D8 0.04006 -0.00007 0.00000 0.00267 0.00267 0.04274 D9 2.48599 -0.00065 0.00000 0.00360 0.00360 2.48958 D10 -1.90478 0.00047 0.00000 -0.00035 -0.00034 -1.90512 D11 -3.00850 0.00071 0.00000 0.00145 0.00149 -3.00701 D12 0.71325 0.00090 0.00000 -0.00033 -0.00034 0.71291 D13 -1.11354 0.00029 0.00000 0.00129 0.00133 -1.11222 D14 -0.09724 0.00015 0.00000 0.00176 0.00178 -0.09546 D15 -2.65867 0.00035 0.00000 -0.00002 -0.00005 -2.65872 D16 1.79772 -0.00027 0.00000 0.00160 0.00162 1.79933 D17 -0.35202 -0.00086 0.00000 -0.00669 -0.00666 -0.35868 D18 1.80140 -0.00009 0.00000 -0.00461 -0.00457 1.79682 D19 -2.41218 -0.00046 0.00000 -0.00373 -0.00354 -2.41572 D20 -2.92918 -0.00076 0.00000 -0.00902 -0.00904 -2.93821 D21 -0.77576 0.00000 0.00000 -0.00694 -0.00695 -0.78271 D22 1.29385 -0.00037 0.00000 -0.00606 -0.00592 1.28794 D23 1.44485 -0.00200 0.00000 -0.00446 -0.00444 1.44041 D24 -2.68492 -0.00123 0.00000 -0.00238 -0.00236 -2.68727 D25 -0.61531 -0.00160 0.00000 -0.00150 -0.00132 -0.61663 D26 -2.93281 0.00084 0.00000 -0.00526 -0.00538 -2.93819 D27 -0.85327 0.00001 0.00000 -0.00815 -0.00819 -0.86146 D28 1.34074 0.00025 0.00000 -0.00518 -0.00514 1.33560 D29 -0.82637 0.00017 0.00000 -0.00388 -0.00395 -0.83032 D30 1.25317 -0.00066 0.00000 -0.00677 -0.00675 1.24641 D31 -2.83601 -0.00042 0.00000 -0.00380 -0.00371 -2.83972 D32 1.24585 0.00020 0.00000 -0.00697 -0.00701 1.23884 D33 -2.95780 -0.00063 0.00000 -0.00986 -0.00981 -2.96761 D34 -0.76379 -0.00040 0.00000 -0.00689 -0.00677 -0.77056 D35 -3.07382 0.00065 0.00000 -0.01235 -0.01245 -3.08627 D36 -1.03377 0.00045 0.00000 -0.01178 -0.01177 -1.04555 D37 1.05160 0.00050 0.00000 -0.00961 -0.00955 1.04205 D38 -0.62080 -0.00003 0.00000 -0.01119 -0.01130 -0.63209 D39 1.41925 -0.00023 0.00000 -0.01062 -0.01062 1.40863 D40 -2.77855 -0.00017 0.00000 -0.00845 -0.00840 -2.78695 D41 1.31178 0.00113 0.00000 -0.01328 -0.01339 1.29839 D42 -2.93135 0.00093 0.00000 -0.01270 -0.01271 -2.94407 D43 -0.84598 0.00098 0.00000 -0.01054 -0.01049 -0.85647 D44 -2.66149 -0.00188 0.00000 -0.00558 -0.00543 -2.66691 D45 -0.64110 -0.00141 0.00000 -0.00306 -0.00306 -0.64416 D46 1.54463 -0.00119 0.00000 -0.00137 -0.00136 1.54326 D47 1.48739 -0.00085 0.00000 -0.00617 -0.00607 1.48132 D48 -2.77541 -0.00039 0.00000 -0.00365 -0.00370 -2.77911 D49 -0.58969 -0.00017 0.00000 -0.00196 -0.00200 -0.59169 D50 -0.62537 -0.00108 0.00000 -0.00302 -0.00294 -0.62831 D51 1.39501 -0.00062 0.00000 -0.00050 -0.00057 1.39444 D52 -2.70245 -0.00039 0.00000 0.00119 0.00112 -2.70132 D53 -1.53552 0.00137 0.00000 -0.02365 -0.02345 -1.55897 D54 2.70088 0.00096 0.00000 -0.02319 -0.02315 2.67773 D55 0.60130 0.00015 0.00000 -0.02606 -0.02599 0.57531 D56 -0.47389 0.00039 0.00000 0.01082 0.01071 -0.46317 D57 -2.62471 -0.00002 0.00000 0.01079 0.01067 -2.61403 D58 1.61933 0.00023 0.00000 0.01578 0.01559 1.63492 D59 -2.63865 0.00082 0.00000 0.01860 0.01855 -2.62011 D60 1.49371 0.00041 0.00000 0.01857 0.01851 1.51222 D61 -0.54544 0.00067 0.00000 0.02355 0.02342 -0.52201 D62 1.58088 0.00049 0.00000 0.01383 0.01383 1.59471 D63 -0.56994 0.00008 0.00000 0.01379 0.01379 -0.55615 D64 -2.60909 0.00033 0.00000 0.01878 0.01871 -2.59038 D65 -0.63952 -0.00041 0.00000 0.02684 0.02650 -0.61302 D66 1.11764 -0.00191 0.00000 0.04351 0.04369 1.16133 D67 0.24071 0.00012 0.00000 -0.02448 -0.02459 0.21612 D68 -1.86893 0.00050 0.00000 -0.02513 -0.02524 -1.89417 D69 2.34008 0.00003 0.00000 -0.02334 -0.02341 2.31667 D70 1.96680 -0.00112 0.00000 0.02716 0.02695 1.99375 D71 0.64499 -0.00110 0.00000 0.02274 0.02258 0.66757 D72 2.51259 0.00008 0.00000 -0.01070 -0.01128 2.50132 D73 3.01297 0.00087 0.00000 0.00182 0.00209 3.01506 D74 -1.68697 0.00019 0.00000 -0.01026 -0.01072 -1.69770 D75 -1.18659 0.00098 0.00000 0.00226 0.00264 -1.18395 D76 0.37053 -0.00024 0.00000 -0.00798 -0.00895 0.36158 D77 0.87091 0.00055 0.00000 0.00455 0.00442 0.87533 D78 -1.96446 0.00088 0.00000 -0.06527 -0.06512 -2.02959 D79 2.22632 0.00138 0.00000 -0.06483 -0.06474 2.16158 D80 0.13034 0.00041 0.00000 -0.06543 -0.06533 0.06501 D81 1.76416 -0.00069 0.00000 0.06966 0.06949 1.83365 D82 -2.38446 -0.00068 0.00000 0.06651 0.06647 -2.31799 D83 -0.31339 -0.00048 0.00000 0.06937 0.06949 -0.24390 D84 -1.84072 -0.00245 0.00000 0.03431 0.03426 -1.80646 D85 2.52635 -0.00120 0.00000 0.03568 0.03562 2.56197 D86 0.09796 -0.00036 0.00000 0.03599 0.03596 0.13392 D87 2.40976 0.00139 0.00000 -0.04546 -0.04580 2.36395 D88 0.36350 0.00019 0.00000 -0.04594 -0.04623 0.31727 D89 -1.95968 0.00043 0.00000 -0.04534 -0.04545 -2.00513 D90 -0.39790 -0.00084 0.00000 0.00521 0.00521 -0.39268 D91 1.72775 0.00157 0.00000 0.00500 0.00522 1.73298 D92 -2.31133 0.00046 0.00000 0.00148 0.00150 -2.30984 D93 -2.41234 -0.00214 0.00000 0.00689 0.00680 -2.40555 D94 -0.28669 0.00027 0.00000 0.00668 0.00681 -0.27988 D95 1.95741 -0.00084 0.00000 0.00316 0.00308 1.96049 D96 1.51202 -0.00096 0.00000 0.00912 0.00907 1.52109 D97 -2.64551 0.00145 0.00000 0.00891 0.00908 -2.63643 D98 -0.40141 0.00034 0.00000 0.00539 0.00535 -0.39606 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.157567 0.001800 NO RMS Displacement 0.021975 0.001200 NO Predicted change in Energy=-3.437012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398210 0.160075 -0.064267 2 6 0 0.350984 1.523875 0.068946 3 6 0 -0.691268 2.073172 0.888815 4 6 0 -0.504228 -0.603562 0.757167 5 1 0 1.011231 -0.318764 -0.824331 6 1 0 0.928904 2.173184 -0.585987 7 1 0 -0.816459 3.155009 0.898660 8 1 0 -0.520848 -1.683260 0.617763 9 6 0 -0.568127 -0.101395 2.193560 10 1 0 -1.217225 -0.731473 2.810741 11 1 0 0.444342 -0.175040 2.614657 12 6 0 -1.043421 1.369523 2.198520 13 1 0 -0.617304 1.913817 3.050324 14 1 0 -2.125876 1.342289 2.334488 15 6 0 -4.242271 1.090470 0.875215 16 1 0 -5.198224 0.892380 0.363753 17 1 0 -4.432840 1.506321 1.873455 18 8 0 -3.494124 2.038255 0.116315 19 8 0 -3.466308 -0.093355 0.960895 20 6 0 -2.336394 1.409969 -0.316383 21 1 0 -1.994417 1.752791 -1.285080 22 6 0 -2.422700 -0.001668 0.011462 23 1 0 -2.505995 -0.749665 -0.774685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371104 0.000000 3 C 2.399014 1.435340 0.000000 4 C 1.439545 2.393956 2.686489 0.000000 5 H 1.087557 2.151555 3.399225 2.208815 0.000000 6 H 2.146261 1.088362 2.193172 3.401213 2.504674 7 H 3.372281 2.170702 1.089101 3.774171 4.286753 8 H 2.169727 3.368531 3.770052 1.088787 2.507738 9 C 2.469809 2.828471 2.538949 1.522984 3.413105 10 H 3.416161 3.881148 3.440416 2.177588 4.283701 11 H 2.700197 3.061972 3.053293 2.129245 3.488360 12 C 2.943004 2.550152 1.527894 2.502258 4.026107 13 H 3.715852 3.158837 2.168637 3.407133 4.759149 14 H 3.677317 3.361620 2.163853 2.983960 4.751702 15 C 4.825176 4.683577 3.684495 4.105684 5.698568 16 H 5.660348 5.592799 4.688561 4.942288 6.437060 17 H 5.376448 5.112879 3.910268 4.596923 6.344044 18 O 4.325556 3.879650 2.907573 4.040962 5.170936 19 O 4.006205 4.240604 3.521346 3.012596 4.825577 20 C 3.017259 2.717250 2.144476 2.926371 3.801726 21 H 3.122786 2.717848 2.554734 3.455986 3.679341 22 C 2.826557 3.166056 2.841226 2.144502 3.548377 23 H 3.125176 3.747403 3.745514 2.524874 3.543871 6 7 8 9 10 6 H 0.000000 7 H 2.492880 0.000000 8 H 4.292197 4.855423 0.000000 9 C 3.891104 3.513204 2.233309 0.000000 10 H 4.957889 4.349875 2.489978 1.095098 0.000000 11 H 3.999134 3.952657 2.682145 1.099018 1.763200 12 C 3.505626 2.220160 3.477263 1.545810 2.195269 13 H 3.959898 2.491963 4.343457 2.190329 2.723025 14 H 4.307115 2.657467 3.831083 2.128536 2.313644 15 C 5.481645 3.999882 4.648531 4.081410 4.026989 16 H 6.331205 4.960391 5.345679 5.076768 4.947019 17 H 5.936486 4.092263 5.201333 4.198003 4.028202 18 O 4.480470 3.004845 4.789728 4.177859 4.485041 19 O 5.181499 4.192546 3.364709 3.149441 2.981191 20 C 3.364128 2.613751 3.706332 3.422105 3.951862 21 H 3.035007 2.850004 4.195076 4.192046 4.852973 22 C 4.039824 3.651266 2.610056 2.865474 3.133967 23 H 4.514110 4.571772 2.598330 3.603619 3.810058 11 12 13 14 15 11 H 0.000000 12 C 2.184556 0.000000 13 H 2.383322 1.096996 0.000000 14 H 2.997800 1.091301 1.764895 0.000000 15 C 5.156696 3.472988 4.306899 2.583024 0.000000 16 H 6.168023 4.566883 5.407940 3.677707 1.102125 17 H 5.211839 3.407718 4.013650 2.358292 1.098058 18 O 5.162549 3.284620 4.110959 2.697547 1.426165 19 O 4.246738 3.089031 4.063407 2.396787 1.418063 20 C 4.340016 2.828100 3.813639 2.660077 2.270320 21 H 4.987187 3.631358 4.551714 3.645143 3.187223 22 C 3.876418 2.926739 4.020351 2.700143 2.291216 23 H 4.530158 3.933196 5.029114 3.766658 3.020417 16 17 18 19 20 16 H 0.000000 17 H 1.800537 0.000000 18 O 2.068384 2.061961 0.000000 19 O 2.080332 2.079883 2.293000 0.000000 20 C 2.986730 3.033111 1.386474 2.273351 0.000000 21 H 3.704502 3.997874 2.072322 3.258699 1.082982 22 C 2.937169 3.127573 2.306562 1.413841 1.451775 23 H 3.352678 3.976789 3.089139 2.089302 2.214232 21 22 23 21 H 0.000000 22 C 2.223190 0.000000 23 H 2.604707 1.088331 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.104446 0.187948 -0.980994 2 6 0 1.887850 1.245736 -0.135951 3 6 0 0.838958 1.113378 0.834878 4 6 0 1.365959 -1.018296 -0.712848 5 1 0 2.723460 0.284435 -1.869977 6 1 0 2.331282 2.220518 -0.330117 7 1 0 0.574045 1.990841 1.423113 8 1 0 1.481772 -1.845485 -1.411277 9 6 0 1.331661 -1.376382 0.767043 10 1 0 0.812813 -2.325373 0.938657 11 1 0 2.370592 -1.514865 1.097626 12 6 0 0.669138 -0.223349 1.555144 13 1 0 1.075499 -0.162716 2.572295 14 1 0 -0.389082 -0.476544 1.638822 15 6 0 -2.545808 -0.215811 0.241479 16 1 0 -3.499193 -0.247141 -0.310566 17 1 0 -2.722985 -0.430305 1.303709 18 8 0 -1.979946 1.087897 0.122761 19 8 0 -1.617501 -1.134283 -0.311294 20 6 0 -0.780951 0.964582 -0.562452 21 1 0 -0.551446 1.817231 -1.189481 22 6 0 -0.659781 -0.398715 -1.046590 23 1 0 -0.696013 -0.614044 -2.112791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9750234 1.0098782 0.9369974 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 651.7051818206 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= 0.999995 0.002008 0.001803 0.001818 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487040808 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0098 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 -0.000494164 -0.000612818 -0.000216379 2 6 0.000207487 0.000164284 0.000310552 3 6 -0.021409255 -0.008383769 -0.016867427 4 6 -0.025469167 0.008876367 -0.010274112 5 1 -0.000115860 0.000002214 -0.000114048 6 1 -0.000019200 -0.000020909 -0.000030080 7 1 -0.000248192 -0.000045086 -0.000537238 8 1 0.000070789 -0.000040873 0.000530093 9 6 -0.000254938 0.000105646 -0.000704787 10 1 -0.001452443 0.001530022 -0.000495241 11 1 -0.000200409 -0.000360259 0.000365900 12 6 -0.000238707 -0.005393799 -0.000369387 13 1 0.000581545 -0.000284849 -0.000071328 14 1 -0.000176063 0.007774126 0.002691837 15 6 0.000754373 0.000951898 -0.001106831 16 1 0.000227406 0.000125071 -0.000312516 17 1 0.000908167 -0.003793293 -0.000028849 18 8 0.000923924 -0.000042923 0.001612276 19 8 -0.000277556 -0.001767145 -0.000319968 20 6 0.021740523 0.007927606 0.016441498 21 1 -0.000839878 0.000382665 -0.000115990 22 6 0.024741290 -0.007169963 0.009697995 23 1 0.001040329 0.000075785 -0.000085969 ------------------------------------------------------------------- Cartesian Forces: Max 0.025469167 RMS 0.006958351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026100965 RMS 0.002902447 Search for a saddle point. Step number 42 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 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00002 0.00096 0.00209 0.00850 0.01247 Eigenvalues --- 0.01334 0.01385 0.01528 0.01753 0.01986 Eigenvalues --- 0.02234 0.02377 0.02432 0.02606 0.02869 Eigenvalues --- 0.03248 0.03399 0.03565 0.03986 0.04291 Eigenvalues --- 0.04553 0.04885 0.05134 0.05255 0.05305 Eigenvalues --- 0.05691 0.06147 0.06445 0.07734 0.08170 Eigenvalues --- 0.08845 0.09341 0.10607 0.11684 0.11808 Eigenvalues --- 0.12185 0.15055 0.16120 0.17077 0.18148 Eigenvalues --- 0.22405 0.23653 0.24704 0.26245 0.27262 Eigenvalues --- 0.28903 0.29199 0.30366 0.30906 0.31464 Eigenvalues --- 0.32864 0.33770 0.35160 0.35171 0.36025 Eigenvalues --- 0.36117 0.38808 0.38920 0.40353 0.40446 Eigenvalues --- 0.425181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 D70 D71 R15 D67 1 0.47464 -0.29756 -0.29165 0.26988 0.26433 D69 D68 D79 D78 D80 1 0.26023 0.25005 0.18650 0.18641 0.18445 RFO step: Lambda0=1.133468908D-03 Lambda=-2.36671277D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.02006472 RMS(Int)= 0.00120553 Iteration 2 RMS(Cart)= 0.00097708 RMS(Int)= 0.00017832 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00017832 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000949 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59101 -0.00180 0.00000 0.00140 0.00140 2.59241 R2 2.72035 -0.00080 0.00000 -0.00249 -0.00250 2.71784 R3 2.05518 0.00001 0.00000 0.00007 0.00007 2.05526 R4 2.71240 -0.00143 0.00000 -0.00144 -0.00144 2.71096 R5 2.05671 -0.00001 0.00000 -0.00005 -0.00005 2.05666 R6 2.05810 -0.00002 0.00000 -0.00008 -0.00008 2.05802 R7 2.88730 0.00096 0.00000 0.00226 0.00224 2.88954 R8 4.05247 -0.02587 0.00000 0.00000 0.00000 4.05247 R9 2.05751 -0.00003 0.00000 0.00013 0.00013 2.05764 R10 2.87802 0.00008 0.00000 -0.00067 -0.00067 2.87735 R11 4.05252 -0.02610 0.00000 0.00000 0.00000 4.05252 R12 2.06943 -0.00012 0.00000 -0.00562 -0.00597 2.06346 R13 2.07684 -0.00002 0.00000 -0.00001 -0.00001 2.07683 R14 2.92116 -0.00095 0.00000 -0.00199 -0.00208 2.91908 R15 7.61220 -0.00333 0.00000 -0.21364 -0.21391 7.39829 R16 2.07302 0.00003 0.00000 -0.00037 -0.00037 2.07265 R17 2.06226 -0.00231 0.00000 0.00239 0.00268 2.06494 R18 4.45653 -0.00270 0.00000 -0.19613 -0.19584 4.26068 R19 2.08271 -0.00007 0.00000 -0.00104 -0.00104 2.08167 R20 2.07503 0.00001 0.00000 0.00005 0.00010 2.07513 R21 2.69506 -0.00067 0.00000 -0.00418 -0.00425 2.69081 R22 2.67975 0.00181 0.00000 0.00577 0.00585 2.68560 R23 2.62006 0.00046 0.00000 -0.00025 -0.00030 2.61976 R24 2.67177 0.00129 0.00000 -0.00464 -0.00444 2.66733 R25 2.04654 -0.00004 0.00000 -0.00014 -0.00014 2.04640 R26 2.74346 0.00229 0.00000 -0.00247 -0.00239 2.74106 R27 2.05665 -0.00007 0.00000 -0.00119 -0.00119 2.05546 A1 2.03825 0.00023 0.00000 0.00051 0.00049 2.03874 A2 2.12382 -0.00016 0.00000 -0.00074 -0.00073 2.12309 A3 2.11600 -0.00011 0.00000 -0.00007 -0.00006 2.11594 A4 2.05010 -0.00105 0.00000 -0.00027 -0.00026 2.04984 A5 2.11374 0.00041 0.00000 -0.00018 -0.00018 2.11356 A6 2.09554 0.00052 0.00000 0.00022 0.00021 2.09575 A7 2.05870 -0.00019 0.00000 0.00064 0.00064 2.05933 A8 2.07231 0.00051 0.00000 0.00010 0.00013 2.07244 A9 1.68875 -0.00170 0.00000 0.00517 0.00509 1.69384 A10 2.00779 -0.00042 0.00000 0.00118 0.00116 2.00895 A11 1.79681 0.00059 0.00000 -0.00263 -0.00257 1.79424 A12 1.73403 0.00136 0.00000 -0.00616 -0.00614 1.72789 A13 2.05167 -0.00063 0.00000 0.00116 0.00117 2.05284 A14 1.97096 0.00077 0.00000 0.00344 0.00341 1.97437 A15 1.78596 -0.00122 0.00000 0.00027 0.00024 1.78620 A16 2.03431 -0.00044 0.00000 -0.00298 -0.00298 2.03133 A17 1.79276 0.00039 0.00000 -0.00063 -0.00062 1.79214 A18 1.76999 0.00129 0.00000 -0.00199 -0.00196 1.76804 A19 1.94625 0.00022 0.00000 0.00397 0.00396 1.95022 A20 1.87614 0.00059 0.00000 0.00143 0.00151 1.87766 A21 1.90676 -0.00154 0.00000 0.00080 0.00084 1.90760 A22 1.86665 -0.00052 0.00000 -0.00062 -0.00065 1.86600 A23 1.94274 0.00072 0.00000 -0.00913 -0.00918 1.93356 A24 1.92388 0.00057 0.00000 0.00397 0.00393 1.92781 A25 1.59319 -0.00127 0.00000 0.01336 0.01303 1.60622 A26 1.94401 0.00002 0.00000 0.00131 0.00126 1.94526 A27 1.92578 0.00016 0.00000 0.00236 0.00239 1.92817 A28 1.92507 -0.00037 0.00000 -0.00581 -0.00588 1.91919 A29 1.93391 0.00045 0.00000 0.00145 0.00136 1.93527 A30 1.85629 -0.00009 0.00000 -0.00531 -0.00509 1.85120 A31 1.87646 -0.00019 0.00000 0.00581 0.00574 1.88220 A32 2.80599 -0.00132 0.00000 0.03285 0.03282 2.83881 A33 1.91709 -0.00051 0.00000 0.00054 0.00043 1.91752 A34 1.90447 0.00036 0.00000 0.00109 0.00107 1.90554 A35 1.93116 -0.00009 0.00000 -0.00183 -0.00164 1.92953 A36 1.89981 -0.00017 0.00000 -0.00071 -0.00049 1.89932 A37 1.93499 0.00115 0.00000 -0.00155 -0.00141 1.93358 A38 1.87538 -0.00074 0.00000 0.00256 0.00213 1.87750 A39 0.52559 0.00020 0.00000 0.01518 0.01595 0.54153 A40 1.43296 -0.00283 0.00000 0.04208 0.04197 1.47493 A41 1.55240 -0.00305 0.00000 0.03857 0.03857 1.59097 A42 1.87859 0.00125 0.00000 0.00197 0.00148 1.88007 A43 1.88514 0.00059 0.00000 0.00357 0.00281 1.88796 A44 1.90186 0.00078 0.00000 -0.00031 -0.00021 1.90165 A45 1.73407 -0.00104 0.00000 0.00229 0.00223 1.73630 A46 1.79200 0.00147 0.00000 0.00352 0.00350 1.79550 A47 1.98164 -0.00057 0.00000 -0.00435 -0.00431 1.97733 A48 1.89706 -0.00028 0.00000 -0.00080 -0.00090 1.89616 A49 2.12771 0.00000 0.00000 0.00094 0.00098 2.12868 A50 1.99174 0.00215 0.00000 -0.00707 -0.00675 1.98500 A51 1.87366 0.00068 0.00000 0.00123 0.00114 1.87479 A52 1.69789 -0.00182 0.00000 -0.00881 -0.00880 1.68908 A53 1.83235 -0.00092 0.00000 0.00567 0.00547 1.83782 A54 1.96493 -0.00045 0.00000 0.00376 0.00368 1.96861 A55 2.10565 0.00073 0.00000 0.00307 0.00309 2.10874 D1 -0.12498 -0.00014 0.00000 0.00112 0.00111 -0.12387 D2 -3.03400 0.00038 0.00000 0.00224 0.00221 -3.03178 D3 2.90924 -0.00059 0.00000 -0.00193 -0.00190 2.90734 D4 0.00022 -0.00007 0.00000 -0.00081 -0.00080 -0.00058 D5 3.07747 -0.00060 0.00000 0.00093 0.00098 3.07845 D6 -0.75887 -0.00115 0.00000 0.00188 0.00191 -0.75696 D7 1.12961 -0.00001 0.00000 0.00101 0.00105 1.13066 D8 0.04274 -0.00015 0.00000 0.00400 0.00402 0.04676 D9 2.48958 -0.00070 0.00000 0.00495 0.00495 2.49453 D10 -1.90512 0.00045 0.00000 0.00408 0.00409 -1.90103 D11 -3.00701 0.00060 0.00000 0.00209 0.00206 -3.00495 D12 0.71291 0.00093 0.00000 -0.00179 -0.00182 0.71109 D13 -1.11222 0.00022 0.00000 0.00230 0.00230 -1.10992 D14 -0.09546 0.00007 0.00000 0.00093 0.00092 -0.09455 D15 -2.65872 0.00040 0.00000 -0.00295 -0.00296 -2.66169 D16 1.79933 -0.00031 0.00000 0.00114 0.00115 1.80049 D17 -0.35868 -0.00095 0.00000 -0.00262 -0.00252 -0.36119 D18 1.79682 -0.00025 0.00000 0.00186 0.00184 1.79866 D19 -2.41572 -0.00061 0.00000 0.00687 0.00674 -2.40898 D20 -2.93821 -0.00069 0.00000 -0.00622 -0.00614 -2.94435 D21 -0.78271 0.00001 0.00000 -0.00175 -0.00178 -0.78449 D22 1.28794 -0.00035 0.00000 0.00327 0.00312 1.29105 D23 1.44041 -0.00198 0.00000 -0.00019 -0.00018 1.44023 D24 -2.68727 -0.00128 0.00000 0.00428 0.00418 -2.68309 D25 -0.61663 -0.00164 0.00000 0.00930 0.00908 -0.60755 D26 -2.93819 0.00083 0.00000 -0.01173 -0.01177 -2.94996 D27 -0.86146 -0.00002 0.00000 -0.01562 -0.01561 -0.87707 D28 1.33560 0.00011 0.00000 -0.01240 -0.01236 1.32324 D29 -0.83032 0.00021 0.00000 -0.01002 -0.01009 -0.84041 D30 1.24641 -0.00064 0.00000 -0.01391 -0.01393 1.23249 D31 -2.83972 -0.00051 0.00000 -0.01070 -0.01068 -2.85039 D32 1.23884 0.00042 0.00000 -0.01174 -0.01178 1.22706 D33 -2.96761 -0.00043 0.00000 -0.01563 -0.01561 -2.98323 D34 -0.77056 -0.00030 0.00000 -0.01241 -0.01237 -0.78292 D35 -3.08627 0.00049 0.00000 -0.01446 -0.01444 -3.10071 D36 -1.04555 0.00034 0.00000 -0.01215 -0.01210 -1.05765 D37 1.04205 0.00051 0.00000 -0.00611 -0.00604 1.03602 D38 -0.63209 -0.00014 0.00000 -0.01181 -0.01181 -0.64390 D39 1.40863 -0.00029 0.00000 -0.00949 -0.00947 1.39916 D40 -2.78695 -0.00012 0.00000 -0.00346 -0.00340 -2.79035 D41 1.29839 0.00094 0.00000 -0.01498 -0.01492 1.28347 D42 -2.94407 0.00079 0.00000 -0.01266 -0.01258 -2.95665 D43 -0.85647 0.00095 0.00000 -0.00663 -0.00652 -0.86298 D44 -2.66691 -0.00198 0.00000 -0.01524 -0.01512 -2.68204 D45 -0.64416 -0.00146 0.00000 -0.01145 -0.01146 -0.65563 D46 1.54326 -0.00125 0.00000 -0.01173 -0.01175 1.53151 D47 1.48132 -0.00095 0.00000 -0.01638 -0.01626 1.46506 D48 -2.77911 -0.00043 0.00000 -0.01258 -0.01261 -2.79172 D49 -0.59169 -0.00022 0.00000 -0.01287 -0.01289 -0.60458 D50 -0.62831 -0.00111 0.00000 -0.01213 -0.01205 -0.64036 D51 1.39444 -0.00059 0.00000 -0.00834 -0.00839 1.38604 D52 -2.70132 -0.00037 0.00000 -0.00862 -0.00868 -2.71000 D53 -1.55897 0.00148 0.00000 -0.01331 -0.01300 -1.57198 D54 2.67773 0.00096 0.00000 -0.01683 -0.01661 2.66112 D55 0.57531 0.00017 0.00000 -0.01596 -0.01566 0.55964 D56 -0.46317 0.00051 0.00000 0.00641 0.00629 -0.45688 D57 -2.61403 -0.00004 0.00000 0.00140 0.00132 -2.61271 D58 1.63492 0.00001 0.00000 -0.00322 -0.00329 1.63163 D59 -2.62011 0.00082 0.00000 0.00700 0.00689 -2.61322 D60 1.51222 0.00027 0.00000 0.00199 0.00192 1.51414 D61 -0.52201 0.00032 0.00000 -0.00263 -0.00269 -0.52470 D62 1.59471 0.00064 0.00000 0.01098 0.01097 1.60568 D63 -0.55615 0.00009 0.00000 0.00597 0.00601 -0.55015 D64 -2.59038 0.00014 0.00000 0.00135 0.00140 -2.58899 D65 -0.61302 -0.00067 0.00000 0.02783 0.02754 -0.58549 D66 1.16133 -0.00199 0.00000 0.02422 0.02450 1.18583 D67 0.21612 0.00027 0.00000 -0.02956 -0.02973 0.18639 D68 -1.89417 0.00051 0.00000 -0.02465 -0.02492 -1.91909 D69 2.31667 0.00013 0.00000 -0.02652 -0.02675 2.28992 D70 1.99375 -0.00123 0.00000 0.04571 0.04557 2.03931 D71 0.66757 -0.00097 0.00000 0.02219 0.02202 0.68959 D72 2.50132 0.00024 0.00000 -0.00713 -0.00780 2.49352 D73 3.01506 0.00062 0.00000 0.00766 0.00810 3.02316 D74 -1.69770 0.00027 0.00000 -0.00592 -0.00654 -1.70424 D75 -1.18395 0.00065 0.00000 0.00887 0.00936 -1.17459 D76 0.36158 -0.00006 0.00000 -0.00414 -0.00508 0.35651 D77 0.87533 0.00032 0.00000 0.01065 0.01082 0.88615 D78 -2.02959 0.00078 0.00000 -0.05457 -0.05450 -2.08408 D79 2.16158 0.00129 0.00000 -0.05544 -0.05536 2.10622 D80 0.06501 0.00044 0.00000 -0.05466 -0.05462 0.01040 D81 1.83365 -0.00065 0.00000 0.06206 0.06191 1.89556 D82 -2.31799 -0.00059 0.00000 0.06043 0.06037 -2.25762 D83 -0.24390 -0.00059 0.00000 0.06024 0.06027 -0.18364 D84 -1.80646 -0.00223 0.00000 0.02500 0.02500 -1.78145 D85 2.56197 -0.00114 0.00000 0.02469 0.02467 2.58664 D86 0.13392 -0.00027 0.00000 0.02856 0.02853 0.16245 D87 2.36395 0.00168 0.00000 -0.04026 -0.04045 2.32350 D88 0.31727 0.00029 0.00000 -0.04163 -0.04173 0.27553 D89 -2.00513 0.00042 0.00000 -0.05317 -0.05321 -2.05833 D90 -0.39268 -0.00077 0.00000 0.01312 0.01310 -0.37959 D91 1.73298 0.00159 0.00000 0.00854 0.00874 1.74171 D92 -2.30984 0.00066 0.00000 0.02184 0.02188 -2.28796 D93 -2.40555 -0.00225 0.00000 0.01211 0.01202 -2.39353 D94 -0.27988 0.00011 0.00000 0.00752 0.00766 -0.27223 D95 1.96049 -0.00082 0.00000 0.02082 0.02080 1.98129 D96 1.52109 -0.00099 0.00000 0.01905 0.01898 1.54007 D97 -2.63643 0.00137 0.00000 0.01447 0.01462 -2.62181 D98 -0.39606 0.00044 0.00000 0.02777 0.02776 -0.36830 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.144914 0.001800 NO RMS Displacement 0.020523 0.001200 NO Predicted change in Energy=-3.167318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403003 0.159457 -0.058051 2 6 0 0.354701 1.524370 0.070941 3 6 0 -0.693134 2.075310 0.881201 4 6 0 -0.505277 -0.601710 0.756889 5 1 0 1.020529 -0.320775 -0.813630 6 1 0 0.936645 2.171688 -0.582356 7 1 0 -0.820467 3.156886 0.886080 8 1 0 -0.520620 -1.682020 0.621613 9 6 0 -0.586895 -0.098145 2.191518 10 1 0 -1.250374 -0.716160 2.799941 11 1 0 0.417608 -0.180147 2.629786 12 6 0 -1.056764 1.373368 2.190067 13 1 0 -0.639818 1.917757 3.046086 14 1 0 -2.142651 1.344201 2.308545 15 6 0 -4.222648 1.086404 0.895614 16 1 0 -5.205420 0.910166 0.430246 17 1 0 -4.356155 1.493681 1.906630 18 8 0 -3.496650 2.028651 0.112907 19 8 0 -3.465094 -0.115460 0.932025 20 6 0 -2.336406 1.408815 -0.324711 21 1 0 -2.001750 1.760848 -1.292577 22 6 0 -2.417725 -0.004275 -0.007636 23 1 0 -2.478997 -0.749960 -0.797125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371844 0.000000 3 C 2.398792 1.434578 0.000000 4 C 1.438219 2.393805 2.686481 0.000000 5 H 1.087594 2.151825 3.398576 2.207609 0.000000 6 H 2.146798 1.088337 2.192593 3.400655 2.504576 7 H 3.372364 2.170387 1.089057 3.774001 4.286305 8 H 2.169346 3.369029 3.770235 1.088854 2.507598 9 C 2.471198 2.831255 2.540104 1.522629 3.415302 10 H 3.415916 3.878618 3.432839 2.177689 4.286167 11 H 2.709246 3.075227 3.062415 2.130065 3.498629 12 C 2.942538 2.550633 1.529078 2.501813 4.025849 13 H 3.716821 3.161536 2.171266 3.406793 4.760797 14 H 3.672158 3.357990 2.161696 2.979127 4.746138 15 C 4.813040 4.671619 3.665462 4.085074 5.691448 16 H 5.679472 5.605470 4.682055 4.948112 6.467216 17 H 5.318807 5.055972 3.848053 4.532310 6.292916 18 O 4.327864 3.884452 2.907259 4.035075 5.175247 19 O 4.002250 4.245155 3.533527 3.004601 4.817705 20 C 3.022642 2.722490 2.144477 2.926620 3.807826 21 H 3.141869 2.732757 2.556691 3.467193 3.700907 22 C 2.825926 3.166903 2.844102 2.144502 3.545616 23 H 3.111140 3.735767 3.740084 2.516447 3.525784 6 7 8 9 10 6 H 0.000000 7 H 2.492861 0.000000 8 H 4.292345 4.855395 0.000000 9 C 3.894572 3.514819 2.231065 0.000000 10 H 4.956072 4.341448 2.492095 1.091937 0.000000 11 H 4.014771 3.963474 2.677434 1.099012 1.760235 12 C 3.506753 2.221971 3.476045 1.544710 2.185305 13 H 3.964254 2.496738 4.341736 2.190194 2.714938 14 H 4.303964 2.656578 3.825537 2.124720 2.298416 15 C 5.475448 3.982691 4.630794 4.037478 3.963598 16 H 6.351516 4.948065 5.357555 5.044754 4.889047 17 H 5.887994 4.038423 5.142729 4.101511 3.915006 18 O 4.489761 3.005440 4.783786 4.160597 4.449707 19 O 5.186492 4.207661 3.349685 3.141759 2.958873 20 C 3.370641 2.611482 3.707542 3.415132 3.931721 21 H 3.050797 2.844450 4.208468 4.194829 4.842400 22 C 4.039420 3.652794 2.609557 2.863046 3.122815 23 H 4.499862 4.565889 2.591677 3.596790 3.801254 11 12 13 14 15 11 H 0.000000 12 C 2.186443 0.000000 13 H 2.385928 1.096802 0.000000 14 H 2.996958 1.092721 1.769588 0.000000 15 C 5.113070 3.432314 4.260558 2.527691 0.000000 16 H 6.135568 4.530217 5.357479 3.618970 1.101575 17 H 5.110133 3.313728 3.910162 2.254657 1.098113 18 O 5.151202 3.270632 4.096014 2.668822 1.423914 19 O 4.238154 3.098279 4.072519 2.402971 1.421159 20 C 4.340328 2.821851 3.807848 2.641164 2.269592 21 H 5.000569 3.629318 4.550108 3.627882 3.189897 22 C 3.876344 2.929166 4.022485 2.694206 2.294164 23 H 4.523132 3.931231 5.026884 3.760827 3.045967 16 17 18 19 20 16 H 0.000000 17 H 1.800402 0.000000 18 O 2.066787 2.059705 0.000000 19 O 2.081448 2.081629 2.295466 0.000000 20 C 3.008297 3.010891 1.386316 2.275244 0.000000 21 H 3.735677 3.981146 2.069258 3.257417 1.082907 22 C 2.966342 3.108986 2.304647 1.411491 1.450508 23 H 3.419918 3.983457 3.095877 2.089243 2.214456 21 22 23 21 H 0.000000 22 C 2.222559 0.000000 23 H 2.603343 1.087701 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111162 0.165791 -0.972000 2 6 0 1.897121 1.236228 -0.141152 3 6 0 0.840766 1.124090 0.822981 4 6 0 1.360865 -1.029781 -0.696070 5 1 0 2.736020 0.247494 -1.858419 6 1 0 2.349166 2.205078 -0.344778 7 1 0 0.576862 2.010835 1.397510 8 1 0 1.475153 -1.867180 -1.382586 9 6 0 1.306349 -1.372712 0.786436 10 1 0 0.767023 -2.304962 0.966336 11 1 0 2.338753 -1.529340 1.129129 12 6 0 0.653187 -0.204087 1.557037 13 1 0 1.050389 -0.138043 2.577254 14 1 0 -0.410407 -0.444800 1.626771 15 6 0 -2.525470 -0.213629 0.262114 16 1 0 -3.505085 -0.256325 -0.239881 17 1 0 -2.645797 -0.422114 1.333518 18 8 0 -1.976694 1.091070 0.106751 19 8 0 -1.619802 -1.133610 -0.332100 20 6 0 -0.776741 0.965549 -0.576060 21 1 0 -0.551601 1.816894 -1.206306 22 6 0 -0.656672 -0.398069 -1.055749 23 1 0 -0.671911 -0.617505 -2.120976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9712025 1.0138530 0.9410966 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1699266190 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= 0.999987 0.004603 0.001476 0.001888 Ang= 0.59 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487301407 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0098 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 -0.000286825 -0.000157902 -0.000114810 2 6 0.000189353 -0.000063090 0.000127715 3 6 -0.021250814 -0.008540446 -0.016423071 4 6 -0.025175738 0.008121909 -0.010049935 5 1 -0.000083237 0.000007997 -0.000078263 6 1 -0.000005776 -0.000019066 -0.000035251 7 1 -0.000155141 -0.000013510 -0.000378804 8 1 0.000132953 -0.000043524 0.000342781 9 6 0.000916959 0.001174511 -0.001337609 10 1 -0.002346129 -0.000387288 0.000239072 11 1 -0.000084973 -0.000077300 0.000228840 12 6 -0.001300147 -0.004989623 -0.001484326 13 1 0.000275526 -0.000151263 -0.000020389 14 1 0.001343903 0.008336292 0.003610025 15 6 0.000386869 0.000197438 -0.000631660 16 1 0.000285738 -0.000011150 -0.000232260 17 1 0.000340178 -0.003818058 0.000138287 18 8 0.000849744 0.000079553 0.001291390 19 8 -0.000955539 -0.000669589 -0.001011890 20 6 0.021894490 0.008033532 0.015724030 21 1 -0.000588521 0.000261942 -0.000096265 22 6 0.025235088 -0.007368752 0.010244952 23 1 0.000382040 0.000097388 -0.000052559 ------------------------------------------------------------------- Cartesian Forces: Max 0.025235088 RMS 0.006943415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025739990 RMS 0.002865641 Search for a saddle point. Step number 43 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 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00039 0.00099 0.00267 0.00847 0.01251 Eigenvalues --- 0.01334 0.01386 0.01537 0.01754 0.01985 Eigenvalues --- 0.02245 0.02386 0.02432 0.02609 0.02875 Eigenvalues --- 0.03245 0.03403 0.03566 0.03979 0.04290 Eigenvalues --- 0.04555 0.04892 0.05136 0.05260 0.05306 Eigenvalues --- 0.05692 0.06149 0.06439 0.07735 0.08168 Eigenvalues --- 0.08850 0.09347 0.10614 0.11689 0.11824 Eigenvalues --- 0.12187 0.15122 0.16147 0.17138 0.18154 Eigenvalues --- 0.22469 0.23686 0.24748 0.26268 0.27354 Eigenvalues --- 0.28997 0.29247 0.30373 0.30922 0.31498 Eigenvalues --- 0.32890 0.33781 0.35160 0.35172 0.36026 Eigenvalues --- 0.36118 0.38808 0.38921 0.40377 0.40455 Eigenvalues --- 0.425421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R15 D71 D80 D78 1 0.45607 0.28487 -0.25340 0.22220 0.21914 D79 D69 D67 D68 D83 1 0.21705 0.21359 0.21300 0.21257 -0.20693 RFO step: Lambda0=7.903302073D-04 Lambda=-1.86679911D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.02180090 RMS(Int)= 0.00177841 Iteration 2 RMS(Cart)= 0.00160637 RMS(Int)= 0.00024103 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00024102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024102 Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00001656 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00001772 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59241 -0.00192 0.00000 0.00003 0.00023 2.59264 R2 2.71784 -0.00058 0.00000 -0.00028 -0.00015 2.71769 R3 2.05526 0.00000 0.00000 0.00006 0.00006 2.05532 R4 2.71096 -0.00126 0.00000 -0.00043 -0.00038 2.71058 R5 2.05666 0.00001 0.00000 0.00000 0.00000 2.05666 R6 2.05802 0.00000 0.00000 0.00007 0.00007 2.05809 R7 2.88954 0.00073 0.00000 -0.00037 -0.00058 2.88895 R8 4.05247 -0.02574 0.00000 0.00000 0.00000 4.05247 R9 2.05764 0.00000 0.00000 0.00009 0.00009 2.05773 R10 2.87735 -0.00011 0.00000 -0.00152 -0.00159 2.87576 R11 4.05252 -0.02561 0.00000 0.00000 0.00000 4.05252 R12 2.06346 0.00171 0.00000 0.00747 0.00713 2.07059 R13 2.07683 0.00002 0.00000 -0.00017 -0.00017 2.07666 R14 2.91908 -0.00036 0.00000 0.00194 0.00150 2.92058 R15 7.39829 -0.00304 0.00000 -0.22399 -0.22403 7.17426 R16 2.07265 0.00001 0.00000 0.00009 0.00009 2.07275 R17 2.06494 -0.00306 0.00000 -0.00676 -0.00685 2.05809 R18 4.26068 -0.00199 0.00000 -0.18167 -0.18170 4.07898 R19 2.08167 -0.00015 0.00000 -0.00171 -0.00171 2.07997 R20 2.07513 0.00014 0.00000 0.00266 0.00301 2.07814 R21 2.69081 -0.00015 0.00000 -0.00093 -0.00102 2.68979 R22 2.68560 0.00099 0.00000 -0.00029 -0.00011 2.68549 R23 2.61976 0.00087 0.00000 0.00003 0.00009 2.61985 R24 2.66733 0.00139 0.00000 -0.00236 -0.00193 2.66541 R25 2.04640 -0.00001 0.00000 -0.00026 -0.00026 2.04613 R26 2.74106 0.00234 0.00000 -0.00071 -0.00073 2.74033 R27 2.05546 -0.00005 0.00000 -0.00045 -0.00045 2.05501 A1 2.03874 0.00026 0.00000 0.00133 0.00131 2.04005 A2 2.12309 -0.00018 0.00000 -0.00083 -0.00082 2.12227 A3 2.11594 -0.00012 0.00000 -0.00073 -0.00072 2.11522 A4 2.04984 -0.00095 0.00000 -0.00030 -0.00042 2.04942 A5 2.11356 0.00035 0.00000 0.00009 0.00014 2.11370 A6 2.09575 0.00048 0.00000 0.00041 0.00047 2.09622 A7 2.05933 -0.00019 0.00000 0.00090 0.00097 2.06031 A8 2.07244 0.00059 0.00000 -0.00084 -0.00097 2.07147 A9 1.69384 -0.00177 0.00000 0.00390 0.00400 1.69784 A10 2.00895 -0.00051 0.00000 -0.00103 -0.00093 2.00802 A11 1.79424 0.00065 0.00000 -0.00208 -0.00218 1.79206 A12 1.72789 0.00139 0.00000 -0.00016 -0.00026 1.72763 A13 2.05284 -0.00058 0.00000 -0.00079 -0.00072 2.05212 A14 1.97437 0.00060 0.00000 0.00332 0.00321 1.97758 A15 1.78620 -0.00125 0.00000 0.00262 0.00270 1.78891 A16 2.03133 -0.00036 0.00000 -0.00165 -0.00164 2.02969 A17 1.79214 0.00049 0.00000 0.00205 0.00201 1.79415 A18 1.76804 0.00128 0.00000 -0.00608 -0.00609 1.76194 A19 1.95022 -0.00010 0.00000 -0.01097 -0.01085 1.93937 A20 1.87766 0.00052 0.00000 0.00227 0.00239 1.88005 A21 1.90760 -0.00136 0.00000 0.00343 0.00330 1.91089 A22 1.86600 -0.00038 0.00000 0.00450 0.00450 1.87050 A23 1.93356 0.00086 0.00000 0.00126 0.00107 1.93463 A24 1.92781 0.00050 0.00000 -0.00048 -0.00040 1.92741 A25 1.60622 -0.00153 0.00000 0.00951 0.00890 1.61512 A26 1.94526 -0.00022 0.00000 0.00139 0.00158 1.94684 A27 1.92817 0.00015 0.00000 -0.00247 -0.00257 1.92560 A28 1.91919 0.00005 0.00000 0.01060 0.01067 1.92986 A29 1.93527 0.00061 0.00000 0.00129 0.00127 1.93654 A30 1.85120 -0.00019 0.00000 -0.00780 -0.00828 1.84292 A31 1.88220 -0.00044 0.00000 -0.00314 -0.00281 1.87939 A32 2.83881 -0.00142 0.00000 -0.00153 -0.00198 2.83683 A33 1.91752 -0.00041 0.00000 -0.00249 -0.00270 1.91483 A34 1.90554 0.00040 0.00000 -0.00021 -0.00026 1.90527 A35 1.92953 -0.00014 0.00000 -0.00188 -0.00148 1.92805 A36 1.89932 -0.00007 0.00000 0.00397 0.00452 1.90385 A37 1.93358 0.00117 0.00000 0.00199 0.00218 1.93576 A38 1.87750 -0.00097 0.00000 -0.00127 -0.00216 1.87534 A39 0.54153 0.00051 0.00000 0.02127 0.02174 0.56327 A40 1.47493 -0.00273 0.00000 0.04090 0.04034 1.51527 A41 1.59097 -0.00302 0.00000 0.05605 0.05616 1.64713 A42 1.88007 0.00132 0.00000 0.00211 0.00130 1.88137 A43 1.88796 0.00114 0.00000 0.01012 0.00885 1.89681 A44 1.90165 0.00066 0.00000 0.00102 0.00116 1.90281 A45 1.73630 -0.00103 0.00000 -0.00027 -0.00035 1.73595 A46 1.79550 0.00158 0.00000 0.00234 0.00235 1.79784 A47 1.97733 -0.00037 0.00000 -0.00309 -0.00303 1.97430 A48 1.89616 -0.00047 0.00000 -0.00033 -0.00057 1.89559 A49 2.12868 -0.00001 0.00000 0.00116 0.00130 2.12998 A50 1.98500 0.00236 0.00000 0.00528 0.00565 1.99065 A51 1.87479 0.00056 0.00000 0.00015 0.00011 1.87491 A52 1.68908 -0.00156 0.00000 0.00353 0.00355 1.69263 A53 1.83782 -0.00104 0.00000 0.00142 0.00106 1.83888 A54 1.96861 -0.00054 0.00000 -0.00784 -0.00778 1.96083 A55 2.10874 0.00066 0.00000 -0.00131 -0.00130 2.10744 D1 -0.12387 -0.00013 0.00000 0.00348 0.00344 -0.12043 D2 -3.03178 0.00037 0.00000 0.00245 0.00246 -3.02932 D3 2.90734 -0.00055 0.00000 0.00121 0.00117 2.90851 D4 -0.00058 -0.00005 0.00000 0.00018 0.00019 -0.00038 D5 3.07845 -0.00054 0.00000 0.00076 0.00077 3.07922 D6 -0.75696 -0.00111 0.00000 0.00130 0.00130 -0.75566 D7 1.13066 -0.00007 0.00000 -0.00308 -0.00310 1.12756 D8 0.04676 -0.00011 0.00000 0.00303 0.00304 0.04979 D9 2.49453 -0.00068 0.00000 0.00357 0.00356 2.49810 D10 -1.90103 0.00036 0.00000 -0.00082 -0.00084 -1.90187 D11 -3.00495 0.00058 0.00000 0.00071 0.00080 -3.00415 D12 0.71109 0.00094 0.00000 0.00281 0.00280 0.71389 D13 -1.10992 0.00021 0.00000 0.00089 0.00097 -1.10895 D14 -0.09455 0.00006 0.00000 0.00168 0.00173 -0.09282 D15 -2.66169 0.00043 0.00000 0.00379 0.00372 -2.65796 D16 1.80049 -0.00030 0.00000 0.00186 0.00189 1.80238 D17 -0.36119 -0.00089 0.00000 -0.01491 -0.01487 -0.37606 D18 1.79866 -0.00015 0.00000 -0.01404 -0.01396 1.78470 D19 -2.40898 -0.00056 0.00000 -0.01280 -0.01234 -2.42131 D20 -2.94435 -0.00063 0.00000 -0.01348 -0.01354 -2.95789 D21 -0.78449 0.00012 0.00000 -0.01261 -0.01263 -0.79713 D22 1.29105 -0.00030 0.00000 -0.01137 -0.01101 1.28004 D23 1.44023 -0.00197 0.00000 -0.01066 -0.01060 1.42964 D24 -2.68309 -0.00122 0.00000 -0.00979 -0.00969 -2.69278 D25 -0.60755 -0.00164 0.00000 -0.00855 -0.00806 -0.61561 D26 -2.94996 0.00075 0.00000 -0.00531 -0.00544 -2.95540 D27 -0.87707 0.00008 0.00000 -0.00852 -0.00857 -0.88563 D28 1.32324 0.00024 0.00000 -0.00649 -0.00642 1.31682 D29 -0.84041 0.00013 0.00000 -0.00361 -0.00366 -0.84407 D30 1.23249 -0.00054 0.00000 -0.00683 -0.00679 1.22570 D31 -2.85039 -0.00038 0.00000 -0.00480 -0.00464 -2.85503 D32 1.22706 0.00026 0.00000 -0.00540 -0.00540 1.22166 D33 -2.98323 -0.00041 0.00000 -0.00862 -0.00853 -2.99176 D34 -0.78292 -0.00025 0.00000 -0.00659 -0.00638 -0.78930 D35 -3.10071 0.00063 0.00000 -0.01732 -0.01746 -3.11818 D36 -1.05765 0.00043 0.00000 -0.01662 -0.01663 -1.07428 D37 1.03602 0.00056 0.00000 -0.01391 -0.01381 1.02221 D38 -0.64390 -0.00003 0.00000 -0.01645 -0.01660 -0.66050 D39 1.39916 -0.00023 0.00000 -0.01575 -0.01576 1.38340 D40 -2.79035 -0.00010 0.00000 -0.01305 -0.01295 -2.80330 D41 1.28347 0.00118 0.00000 -0.01835 -0.01853 1.26495 D42 -2.95665 0.00098 0.00000 -0.01765 -0.01769 -2.97434 D43 -0.86298 0.00111 0.00000 -0.01494 -0.01487 -0.87786 D44 -2.68204 -0.00166 0.00000 -0.00812 -0.00784 -2.68988 D45 -0.65563 -0.00125 0.00000 -0.00329 -0.00326 -0.65888 D46 1.53151 -0.00104 0.00000 -0.00303 -0.00299 1.52852 D47 1.46506 -0.00072 0.00000 -0.00913 -0.00896 1.45610 D48 -2.79172 -0.00030 0.00000 -0.00431 -0.00437 -2.79609 D49 -0.60458 -0.00010 0.00000 -0.00405 -0.00411 -0.60869 D50 -0.64036 -0.00100 0.00000 -0.00577 -0.00560 -0.64597 D51 1.38604 -0.00058 0.00000 -0.00095 -0.00102 1.38503 D52 -2.71000 -0.00037 0.00000 -0.00069 -0.00075 -2.71076 D53 -1.57198 0.00115 0.00000 -0.02326 -0.02313 -1.59510 D54 2.66112 0.00081 0.00000 -0.02270 -0.02276 2.63836 D55 0.55964 -0.00006 0.00000 -0.02563 -0.02569 0.53395 D56 -0.45688 0.00035 0.00000 0.01868 0.01853 -0.43835 D57 -2.61271 -0.00013 0.00000 0.01994 0.01980 -2.59291 D58 1.63163 0.00018 0.00000 0.02747 0.02720 1.65883 D59 -2.61322 0.00084 0.00000 0.02933 0.02925 -2.58396 D60 1.51414 0.00036 0.00000 0.03059 0.03051 1.54465 D61 -0.52470 0.00067 0.00000 0.03812 0.03792 -0.48678 D62 1.60568 0.00046 0.00000 0.02326 0.02325 1.62893 D63 -0.55015 -0.00002 0.00000 0.02452 0.02451 -0.52564 D64 -2.58899 0.00029 0.00000 0.03205 0.03191 -2.55707 D65 -0.58549 -0.00030 0.00000 0.01806 0.01769 -0.56780 D66 1.18583 -0.00185 0.00000 0.05004 0.05033 1.23616 D67 0.18639 0.00019 0.00000 0.00848 0.00841 0.19480 D68 -1.91909 0.00053 0.00000 0.00561 0.00561 -1.91349 D69 2.28992 0.00013 0.00000 0.00979 0.00984 2.29976 D70 2.03931 -0.00114 0.00000 -0.01685 -0.01696 2.02235 D71 0.68959 -0.00109 0.00000 -0.01046 -0.01074 0.67886 D72 2.49352 0.00001 0.00000 -0.01381 -0.01442 2.47910 D73 3.02316 0.00065 0.00000 0.00375 0.00399 3.02715 D74 -1.70424 0.00021 0.00000 -0.01314 -0.01360 -1.71784 D75 -1.17459 0.00085 0.00000 0.00442 0.00481 -1.16979 D76 0.35651 -0.00032 0.00000 -0.01109 -0.01217 0.34433 D77 0.88615 0.00032 0.00000 0.00647 0.00623 0.89238 D78 -2.08408 0.00077 0.00000 -0.07076 -0.07054 -2.15462 D79 2.10622 0.00107 0.00000 -0.06998 -0.06981 2.03641 D80 0.01040 0.00026 0.00000 -0.07387 -0.07372 -0.06332 D81 1.89556 -0.00056 0.00000 0.07867 0.07846 1.97402 D82 -2.25762 -0.00038 0.00000 0.07560 0.07551 -2.18211 D83 -0.18364 -0.00037 0.00000 0.08077 0.08092 -0.10271 D84 -1.78145 -0.00214 0.00000 0.03601 0.03598 -1.74547 D85 2.58664 -0.00108 0.00000 0.03736 0.03731 2.62395 D86 0.16245 -0.00020 0.00000 0.03909 0.03902 0.20147 D87 2.32350 0.00144 0.00000 -0.05194 -0.05232 2.27118 D88 0.27553 0.00016 0.00000 -0.05586 -0.05618 0.21935 D89 -2.05833 0.00057 0.00000 -0.04919 -0.04932 -2.10766 D90 -0.37959 -0.00089 0.00000 0.00615 0.00613 -0.37346 D91 1.74171 0.00159 0.00000 0.01314 0.01336 1.75507 D92 -2.28796 0.00034 0.00000 0.00221 0.00219 -2.28576 D93 -2.39353 -0.00220 0.00000 0.00400 0.00391 -2.38962 D94 -0.27223 0.00028 0.00000 0.01099 0.01114 -0.26109 D95 1.98129 -0.00097 0.00000 0.00006 -0.00002 1.98127 D96 1.54007 -0.00103 0.00000 0.00809 0.00805 1.54812 D97 -2.62181 0.00145 0.00000 0.01509 0.01528 -2.60654 D98 -0.36830 0.00021 0.00000 0.00415 0.00411 -0.36418 Item Value Threshold Converged? Maximum Force 0.001769 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.160402 0.001800 NO RMS Displacement 0.022435 0.001200 NO Predicted change in Energy=-3.458909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411109 0.163199 -0.049974 2 6 0 0.356393 1.528485 0.073687 3 6 0 -0.700400 2.077567 0.873145 4 6 0 -0.503258 -0.599997 0.756070 5 1 0 1.037937 -0.316552 -0.798210 6 1 0 0.941898 2.175845 -0.576380 7 1 0 -0.833661 3.158479 0.873382 8 1 0 -0.511002 -1.680759 0.623402 9 6 0 -0.608716 -0.095855 2.188046 10 1 0 -1.295128 -0.715946 2.775332 11 1 0 0.384957 -0.186392 2.648530 12 6 0 -1.068428 1.379688 2.182593 13 1 0 -0.647601 1.924838 3.036288 14 1 0 -2.149680 1.349895 2.309629 15 6 0 -4.202859 1.085023 0.915050 16 1 0 -5.213895 0.934019 0.507029 17 1 0 -4.271274 1.486762 1.936459 18 8 0 -3.502210 2.014224 0.095496 19 8 0 -3.472623 -0.133981 0.897332 20 6 0 -2.336265 1.401953 -0.337750 21 1 0 -2.002112 1.759162 -1.303735 22 6 0 -2.412105 -0.011902 -0.024531 23 1 0 -2.465433 -0.754806 -0.816887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371967 0.000000 3 C 2.398418 1.434377 0.000000 4 C 1.438139 2.394804 2.687363 0.000000 5 H 1.087626 2.151481 3.398096 2.207128 0.000000 6 H 2.146994 1.088337 2.192698 3.401352 2.504092 7 H 3.372498 2.170857 1.089096 3.774794 4.286367 8 H 2.168849 3.369541 3.771374 1.088902 2.506243 9 C 2.473032 2.835565 2.541876 1.521787 3.417294 10 H 3.415626 3.881222 3.431579 2.172077 4.286364 11 H 2.721181 3.093774 3.074980 2.131056 3.510462 12 C 2.941638 2.549459 1.528769 2.504703 4.024822 13 H 3.707999 3.153110 2.169170 3.405146 4.750604 14 H 3.678806 3.363292 2.166426 2.987696 4.753590 15 C 4.803096 4.657395 3.640621 4.068368 5.689079 16 H 5.704830 5.618655 4.670479 4.960376 6.507917 17 H 5.255706 4.988683 3.772376 4.466075 6.238436 18 O 4.331458 3.889117 2.908417 4.032893 5.181136 19 O 4.008625 4.254826 3.546371 3.009028 4.822172 20 C 3.027440 2.726848 2.144476 2.926459 3.814516 21 H 3.153196 2.740993 2.556295 3.472030 3.715648 22 C 2.828754 3.169704 2.846338 2.144502 3.548829 23 H 3.115346 3.737545 3.740840 2.519582 3.530725 6 7 8 9 10 6 H 0.000000 7 H 2.493990 0.000000 8 H 4.292294 4.856421 0.000000 9 C 3.899624 3.517049 2.229256 0.000000 10 H 4.959911 4.340684 2.485261 1.095710 0.000000 11 H 4.036135 3.977982 2.671521 1.098921 1.766124 12 C 3.505312 2.221092 3.479675 1.545507 2.189615 13 H 3.954855 2.496929 4.340623 2.191854 2.731507 14 H 4.309187 2.658136 3.835817 2.116494 2.283602 15 C 5.466515 3.956319 4.622166 3.991598 3.893461 16 H 6.372574 4.926347 5.382175 5.009405 4.819162 17 H 5.828066 3.967613 5.088905 3.997787 3.796456 18 O 4.497515 3.005925 4.783191 4.147711 4.416624 19 O 5.195682 4.219595 3.352426 3.141554 2.933778 20 C 3.376716 2.609606 3.709247 3.406978 3.906501 21 H 3.061023 2.839579 4.215485 4.192275 4.823357 22 C 4.042291 3.653636 2.611339 2.855653 3.095569 23 H 4.500718 4.564372 2.598388 3.593221 3.778249 11 12 13 14 15 11 H 0.000000 12 C 2.186785 0.000000 13 H 2.381978 1.096850 0.000000 14 H 2.983189 1.089097 1.764890 0.000000 15 C 5.066508 3.393840 4.224311 2.496107 0.000000 16 H 6.098237 4.493443 5.313184 3.579348 1.100671 17 H 4.998697 3.214073 3.812157 2.158506 1.099705 18 O 5.144974 3.268318 4.099396 2.678256 1.423374 19 O 4.236787 3.118211 4.098124 2.438575 1.421101 20 C 4.341170 2.821353 3.809085 2.654456 2.270270 21 H 5.010357 3.629084 4.549500 3.639461 3.196993 22 C 3.872888 2.934857 4.029026 2.715080 2.300621 23 H 4.522934 3.937584 5.033087 3.782137 3.066468 16 17 18 19 20 16 H 0.000000 17 H 1.799259 0.000000 18 O 2.065446 2.063691 0.000000 19 O 2.079661 2.084331 2.293164 0.000000 20 C 3.035353 2.987219 1.386364 2.275044 0.000000 21 H 3.778264 3.965118 2.067172 3.254395 1.082767 22 C 3.004555 3.089981 2.303893 1.410472 1.450119 23 H 3.486965 3.983290 3.094330 2.082882 2.213112 21 22 23 21 H 0.000000 22 C 2.222865 0.000000 23 H 2.602253 1.087464 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119707 0.148633 -0.961504 2 6 0 1.904675 1.228847 -0.143462 3 6 0 0.840078 1.131710 0.812902 4 6 0 1.358581 -1.039478 -0.683433 5 1 0 2.753105 0.218434 -1.842905 6 1 0 2.364121 2.192981 -0.352827 7 1 0 0.574671 2.025201 1.376251 8 1 0 1.476066 -1.883569 -1.361234 9 6 0 1.281148 -1.371570 0.799656 10 1 0 0.714486 -2.294034 0.968581 11 1 0 2.305150 -1.549912 1.156367 12 6 0 0.643353 -0.187164 1.560569 13 1 0 1.046044 -0.112114 2.578059 14 1 0 -0.415914 -0.427222 1.640924 15 6 0 -2.503583 -0.210153 0.289973 16 1 0 -3.511693 -0.265213 -0.148389 17 1 0 -2.557276 -0.410537 1.369933 18 8 0 -1.975458 1.095574 0.084656 19 8 0 -1.630978 -1.128810 -0.353578 20 6 0 -0.772132 0.964449 -0.591227 21 1 0 -0.545493 1.813036 -1.224408 22 6 0 -0.653178 -0.401390 -1.063646 23 1 0 -0.663664 -0.624462 -2.127933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9663366 1.0161549 0.9440043 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3344794529 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= 0.999990 0.003826 0.001012 0.001899 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487571147 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0098 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 -0.000468415 -0.000329773 -0.000142711 2 6 -0.000014757 -0.000057814 0.000258416 3 6 -0.021891607 -0.008577277 -0.016751079 4 6 -0.024674086 0.008452161 -0.010547564 5 1 -0.000073265 0.000008263 -0.000071973 6 1 -0.000009613 -0.000017587 0.000002198 7 1 -0.000001010 -0.000024765 -0.000360404 8 1 0.000022787 -0.000013499 0.000339098 9 6 0.000036030 -0.000697422 -0.000299965 10 1 -0.000394700 0.001352631 -0.000268904 11 1 -0.000192864 -0.000451273 0.000279136 12 6 0.000544208 -0.005988768 -0.000893406 13 1 0.000447159 -0.000391842 0.000111854 14 1 -0.000729005 0.009366324 0.003011554 15 6 0.000675169 0.000563588 -0.000984655 16 1 0.000243837 -0.000129692 -0.000295830 17 1 0.000337963 -0.003749144 -0.000522012 18 8 0.000290293 0.000379698 0.001162404 19 8 -0.000429027 -0.001583026 -0.000169163 20 6 0.022100014 0.008599316 0.016179701 21 1 -0.000602972 0.000191328 -0.000114030 22 6 0.023994627 -0.006942201 0.010078556 23 1 0.000789233 0.000040775 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.024674086 RMS 0.006951735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025771619 RMS 0.002852692 Search for a saddle point. Step number 44 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 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00022 0.00068 0.00251 0.00849 0.01249 Eigenvalues --- 0.01334 0.01386 0.01545 0.01756 0.01986 Eigenvalues --- 0.02256 0.02396 0.02430 0.02610 0.02879 Eigenvalues --- 0.03251 0.03404 0.03578 0.03978 0.04288 Eigenvalues --- 0.04558 0.04898 0.05137 0.05262 0.05306 Eigenvalues --- 0.05690 0.06151 0.06436 0.07719 0.08175 Eigenvalues --- 0.08856 0.09355 0.10633 0.11695 0.11844 Eigenvalues --- 0.12196 0.15202 0.16161 0.17189 0.18197 Eigenvalues --- 0.22524 0.23733 0.24797 0.26305 0.27454 Eigenvalues --- 0.29060 0.29293 0.30380 0.30940 0.31532 Eigenvalues --- 0.32927 0.33796 0.35161 0.35173 0.36026 Eigenvalues --- 0.36118 0.38808 0.38922 0.40402 0.40469 Eigenvalues --- 0.425601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 D71 D70 D69 D67 1 0.46261 -0.28013 -0.26054 0.24310 0.24256 R15 D68 D80 D79 D78 1 0.23617 0.23215 0.21090 0.21053 0.20841 RFO step: Lambda0=1.401209893D-03 Lambda=-1.62482645D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.02086430 RMS(Int)= 0.00077924 Iteration 2 RMS(Cart)= 0.00073854 RMS(Int)= 0.00024351 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00024351 Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00001602 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00001895 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001942 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59264 -0.00192 0.00000 0.00030 0.00044 2.59309 R2 2.71769 -0.00083 0.00000 -0.00147 -0.00138 2.71631 R3 2.05532 0.00000 0.00000 0.00005 0.00005 2.05537 R4 2.71058 -0.00143 0.00000 -0.00119 -0.00116 2.70942 R5 2.05666 -0.00002 0.00000 -0.00004 -0.00004 2.05661 R6 2.05809 -0.00002 0.00000 -0.00006 -0.00006 2.05803 R7 2.88895 0.00068 0.00000 0.00311 0.00285 2.89180 R8 4.05247 -0.02577 0.00000 0.00000 0.00000 4.05247 R9 2.05773 -0.00003 0.00000 0.00010 0.00010 2.05783 R10 2.87576 0.00010 0.00000 -0.00001 -0.00011 2.87565 R11 4.05252 -0.02544 0.00000 0.00000 0.00000 4.05252 R12 2.07059 -0.00053 0.00000 -0.00272 -0.00314 2.06745 R13 2.07666 -0.00002 0.00000 0.00000 0.00000 2.07666 R14 2.92058 -0.00050 0.00000 -0.00013 -0.00048 2.92011 R15 7.17426 -0.00226 0.00000 -0.20056 -0.20063 6.97363 R16 2.07275 0.00006 0.00000 -0.00026 -0.00026 2.07249 R17 2.05809 -0.00177 0.00000 0.00187 0.00185 2.05994 R18 4.07898 -0.00264 0.00000 -0.20675 -0.20673 3.87226 R19 2.07997 -0.00010 0.00000 -0.00179 -0.00179 2.07818 R20 2.07814 -0.00041 0.00000 -0.00018 0.00018 2.07832 R21 2.68979 -0.00044 0.00000 -0.00346 -0.00351 2.68628 R22 2.68549 0.00144 0.00000 0.00431 0.00448 2.68997 R23 2.61985 0.00090 0.00000 0.00011 0.00010 2.61994 R24 2.66541 0.00138 0.00000 -0.00456 -0.00406 2.66135 R25 2.04613 -0.00002 0.00000 -0.00023 -0.00023 2.04591 R26 2.74033 0.00262 0.00000 -0.00117 -0.00112 2.73920 R27 2.05501 -0.00007 0.00000 -0.00114 -0.00114 2.05387 A1 2.04005 0.00019 0.00000 0.00124 0.00123 2.04128 A2 2.12227 -0.00017 0.00000 -0.00054 -0.00053 2.12174 A3 2.11522 -0.00007 0.00000 -0.00077 -0.00077 2.11445 A4 2.04942 -0.00086 0.00000 -0.00126 -0.00133 2.04809 A5 2.11370 0.00035 0.00000 0.00015 0.00018 2.11388 A6 2.09622 0.00040 0.00000 0.00085 0.00089 2.09710 A7 2.06031 -0.00018 0.00000 0.00074 0.00078 2.06109 A8 2.07147 0.00037 0.00000 -0.00074 -0.00078 2.07069 A9 1.69784 -0.00173 0.00000 0.00107 0.00114 1.69898 A10 2.00802 -0.00039 0.00000 -0.00045 -0.00040 2.00762 A11 1.79206 0.00058 0.00000 -0.00068 -0.00069 1.79137 A12 1.72763 0.00155 0.00000 0.00037 0.00022 1.72786 A13 2.05212 -0.00056 0.00000 0.00032 0.00036 2.05248 A14 1.97758 0.00074 0.00000 0.00320 0.00312 1.98069 A15 1.78891 -0.00132 0.00000 -0.00027 -0.00017 1.78874 A16 2.02969 -0.00045 0.00000 -0.00253 -0.00250 2.02719 A17 1.79415 0.00038 0.00000 -0.00087 -0.00090 1.79326 A18 1.76194 0.00137 0.00000 -0.00025 -0.00032 1.76163 A19 1.93937 0.00031 0.00000 0.00455 0.00449 1.94386 A20 1.88005 0.00062 0.00000 0.00156 0.00174 1.88179 A21 1.91089 -0.00167 0.00000 0.00014 0.00014 1.91103 A22 1.87050 -0.00054 0.00000 -0.00143 -0.00141 1.86908 A23 1.93463 0.00064 0.00000 -0.00759 -0.00767 1.92696 A24 1.92741 0.00069 0.00000 0.00307 0.00301 1.93041 A25 1.61512 -0.00115 0.00000 0.00199 0.00156 1.61668 A26 1.94684 0.00011 0.00000 0.00137 0.00150 1.94834 A27 1.92560 0.00024 0.00000 0.00106 0.00101 1.92662 A28 1.92986 -0.00058 0.00000 -0.00715 -0.00722 1.92264 A29 1.93654 0.00033 0.00000 0.00140 0.00133 1.93788 A30 1.84292 0.00001 0.00000 -0.00163 -0.00179 1.84113 A31 1.87939 -0.00014 0.00000 0.00486 0.00505 1.88444 A32 2.83683 -0.00109 0.00000 0.01740 0.01707 2.85390 A33 1.91483 -0.00028 0.00000 0.00071 0.00041 1.91523 A34 1.90527 0.00039 0.00000 0.00066 0.00055 1.90583 A35 1.92805 -0.00023 0.00000 -0.00254 -0.00216 1.92589 A36 1.90385 -0.00046 0.00000 0.00088 0.00161 1.90545 A37 1.93576 0.00105 0.00000 -0.00073 -0.00050 1.93525 A38 1.87534 -0.00049 0.00000 0.00109 0.00016 1.87550 A39 0.56327 0.00016 0.00000 0.01661 0.01709 0.58036 A40 1.51527 -0.00280 0.00000 0.04644 0.04611 1.56139 A41 1.64713 -0.00305 0.00000 0.05619 0.05640 1.70353 A42 1.88137 0.00112 0.00000 -0.00185 -0.00277 1.87861 A43 1.89681 0.00063 0.00000 0.00079 -0.00041 1.89639 A44 1.90281 0.00094 0.00000 0.00772 0.00781 1.91062 A45 1.73595 -0.00099 0.00000 0.00151 0.00139 1.73734 A46 1.79784 0.00138 0.00000 0.00298 0.00305 1.80089 A47 1.97430 -0.00048 0.00000 -0.00535 -0.00524 1.96907 A48 1.89559 -0.00045 0.00000 -0.00300 -0.00328 1.89231 A49 2.12998 -0.00001 0.00000 -0.00058 -0.00049 2.12948 A50 1.99065 0.00213 0.00000 0.00198 0.00243 1.99308 A51 1.87491 0.00066 0.00000 -0.00155 -0.00165 1.87326 A52 1.69263 -0.00181 0.00000 -0.00982 -0.00980 1.68283 A53 1.83888 -0.00086 0.00000 0.00489 0.00457 1.84345 A54 1.96083 -0.00046 0.00000 0.00005 0.00003 1.96086 A55 2.10744 0.00070 0.00000 0.00347 0.00347 2.11091 D1 -0.12043 -0.00018 0.00000 -0.00013 -0.00015 -0.12058 D2 -3.02932 0.00030 0.00000 0.00104 0.00104 -3.02828 D3 2.90851 -0.00063 0.00000 -0.00093 -0.00091 2.90760 D4 -0.00038 -0.00014 0.00000 0.00025 0.00027 -0.00011 D5 3.07922 -0.00070 0.00000 0.00093 0.00098 3.08020 D6 -0.75566 -0.00121 0.00000 0.00125 0.00131 -0.75435 D7 1.12756 -0.00005 0.00000 0.00201 0.00202 1.12958 D8 0.04979 -0.00025 0.00000 0.00170 0.00173 0.05152 D9 2.49810 -0.00076 0.00000 0.00203 0.00206 2.50015 D10 -1.90187 0.00040 0.00000 0.00279 0.00277 -1.89910 D11 -3.00415 0.00049 0.00000 0.00138 0.00142 -3.00273 D12 0.71389 0.00097 0.00000 0.00234 0.00228 0.71617 D13 -1.10895 0.00008 0.00000 0.00147 0.00155 -1.10740 D14 -0.09282 0.00001 0.00000 0.00013 0.00015 -0.09267 D15 -2.65796 0.00048 0.00000 0.00108 0.00101 -2.65696 D16 1.80238 -0.00041 0.00000 0.00021 0.00028 1.80266 D17 -0.37606 -0.00093 0.00000 -0.00772 -0.00763 -0.38369 D18 1.78470 -0.00024 0.00000 -0.00417 -0.00410 1.78060 D19 -2.42131 -0.00063 0.00000 -0.00199 -0.00176 -2.42308 D20 -2.95789 -0.00052 0.00000 -0.00718 -0.00719 -2.96508 D21 -0.79713 0.00016 0.00000 -0.00363 -0.00366 -0.80078 D22 1.28004 -0.00023 0.00000 -0.00145 -0.00132 1.27872 D23 1.42964 -0.00192 0.00000 -0.00646 -0.00638 1.42326 D24 -2.69278 -0.00124 0.00000 -0.00291 -0.00286 -2.69564 D25 -0.61561 -0.00163 0.00000 -0.00072 -0.00052 -0.61613 D26 -2.95540 0.00074 0.00000 -0.00224 -0.00239 -2.95779 D27 -0.88563 0.00008 0.00000 -0.00460 -0.00464 -0.89027 D28 1.31682 0.00019 0.00000 -0.00351 -0.00346 1.31337 D29 -0.84407 0.00014 0.00000 -0.00128 -0.00137 -0.84544 D30 1.22570 -0.00053 0.00000 -0.00364 -0.00362 1.22208 D31 -2.85503 -0.00042 0.00000 -0.00255 -0.00243 -2.85747 D32 1.22166 0.00043 0.00000 -0.00183 -0.00193 1.21973 D33 -2.99176 -0.00023 0.00000 -0.00420 -0.00418 -2.99594 D34 -0.78930 -0.00013 0.00000 -0.00310 -0.00300 -0.79230 D35 -3.11818 0.00037 0.00000 -0.01380 -0.01388 -3.13205 D36 -1.07428 0.00026 0.00000 -0.01206 -0.01203 -1.08630 D37 1.02221 0.00051 0.00000 -0.00734 -0.00728 1.01493 D38 -0.66050 -0.00019 0.00000 -0.01232 -0.01240 -0.67290 D39 1.38340 -0.00030 0.00000 -0.01058 -0.01055 1.37285 D40 -2.80330 -0.00005 0.00000 -0.00587 -0.00580 -2.80910 D41 1.26495 0.00091 0.00000 -0.01448 -0.01461 1.25033 D42 -2.97434 0.00080 0.00000 -0.01274 -0.01277 -2.98711 D43 -0.87786 0.00104 0.00000 -0.00802 -0.00802 -0.88588 D44 -2.68988 -0.00188 0.00000 -0.01062 -0.01041 -2.70029 D45 -0.65888 -0.00129 0.00000 -0.00446 -0.00444 -0.66332 D46 1.52852 -0.00111 0.00000 -0.00581 -0.00575 1.52276 D47 1.45610 -0.00087 0.00000 -0.01051 -0.01037 1.44572 D48 -2.79609 -0.00029 0.00000 -0.00435 -0.00440 -2.80050 D49 -0.60869 -0.00011 0.00000 -0.00569 -0.00572 -0.61441 D50 -0.64597 -0.00104 0.00000 -0.00735 -0.00722 -0.65319 D51 1.38503 -0.00045 0.00000 -0.00120 -0.00125 1.38378 D52 -2.71076 -0.00027 0.00000 -0.00254 -0.00257 -2.71332 D53 -1.59510 0.00158 0.00000 -0.01182 -0.01140 -1.60650 D54 2.63836 0.00098 0.00000 -0.01534 -0.01512 2.62324 D55 0.53395 0.00010 0.00000 -0.01376 -0.01345 0.52050 D56 -0.43835 0.00050 0.00000 0.00976 0.00960 -0.42874 D57 -2.59291 -0.00014 0.00000 0.00639 0.00623 -2.58668 D58 1.65883 -0.00014 0.00000 0.00086 0.00061 1.65944 D59 -2.58396 0.00082 0.00000 0.00901 0.00896 -2.57500 D60 1.54465 0.00018 0.00000 0.00563 0.00559 1.55025 D61 -0.48678 0.00018 0.00000 0.00010 -0.00003 -0.48682 D62 1.62893 0.00065 0.00000 0.01362 0.01365 1.64258 D63 -0.52564 0.00002 0.00000 0.01024 0.01028 -0.51536 D64 -2.55707 0.00001 0.00000 0.00472 0.00465 -2.55242 D65 -0.56780 -0.00068 0.00000 0.01479 0.01436 -0.55344 D66 1.23616 -0.00202 0.00000 0.03943 0.03979 1.27595 D67 0.19480 0.00041 0.00000 -0.01767 -0.01770 0.17710 D68 -1.91349 0.00060 0.00000 -0.01440 -0.01450 -1.92799 D69 2.29976 0.00028 0.00000 -0.01757 -0.01761 2.28215 D70 2.02235 -0.00125 0.00000 0.02446 0.02440 2.04675 D71 0.67886 -0.00095 0.00000 0.02001 0.01988 0.69873 D72 2.47910 0.00016 0.00000 -0.01699 -0.01779 2.46131 D73 3.02715 0.00036 0.00000 -0.00189 -0.00157 3.02558 D74 -1.71784 0.00019 0.00000 -0.01523 -0.01589 -1.73373 D75 -1.16979 0.00040 0.00000 -0.00012 0.00033 -1.16946 D76 0.34433 -0.00007 0.00000 -0.01378 -0.01501 0.32932 D77 0.89238 0.00014 0.00000 0.00133 0.00121 0.89359 D78 -2.15462 0.00071 0.00000 -0.07644 -0.07628 -2.23090 D79 2.03641 0.00108 0.00000 -0.07822 -0.07807 1.95834 D80 -0.06332 0.00037 0.00000 -0.07849 -0.07847 -0.14179 D81 1.97402 -0.00057 0.00000 0.07952 0.07918 2.05320 D82 -2.18211 -0.00036 0.00000 0.07819 0.07788 -2.10422 D83 -0.10271 -0.00062 0.00000 0.07951 0.07964 -0.02307 D84 -1.74547 -0.00197 0.00000 0.04242 0.04229 -1.70318 D85 2.62395 -0.00107 0.00000 0.03892 0.03887 2.66282 D86 0.20147 -0.00011 0.00000 0.04824 0.04809 0.24956 D87 2.27118 0.00183 0.00000 -0.04674 -0.04700 2.22418 D88 0.21935 0.00043 0.00000 -0.04908 -0.04929 0.17005 D89 -2.10766 0.00056 0.00000 -0.05775 -0.05774 -2.16539 D90 -0.37346 -0.00084 0.00000 0.00479 0.00477 -0.36869 D91 1.75507 0.00153 0.00000 0.00895 0.00924 1.76431 D92 -2.28576 0.00061 0.00000 0.01666 0.01670 -2.26907 D93 -2.38962 -0.00239 0.00000 -0.00416 -0.00419 -2.39381 D94 -0.26109 -0.00002 0.00000 0.00000 0.00028 -0.26081 D95 1.98127 -0.00094 0.00000 0.00771 0.00773 1.98900 D96 1.54812 -0.00106 0.00000 0.00867 0.00859 1.55671 D97 -2.60654 0.00131 0.00000 0.01283 0.01306 -2.59347 D98 -0.36418 0.00039 0.00000 0.02054 0.02052 -0.34367 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.172252 0.001800 NO RMS Displacement 0.021074 0.001200 NO Predicted change in Energy=-2.803102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412325 0.166773 -0.044413 2 6 0 0.355191 1.532369 0.077331 3 6 0 -0.707604 2.079118 0.869294 4 6 0 -0.505110 -0.597688 0.755619 5 1 0 1.044118 -0.312566 -0.788768 6 1 0 0.943226 2.179843 -0.570294 7 1 0 -0.844808 3.159503 0.867713 8 1 0 -0.509366 -1.678678 0.624208 9 6 0 -0.625272 -0.095639 2.187110 10 1 0 -1.323507 -0.706760 2.766713 11 1 0 0.360919 -0.193984 2.661855 12 6 0 -1.080142 1.381128 2.179167 13 1 0 -0.662907 1.926098 3.034564 14 1 0 -2.163704 1.352604 2.294676 15 6 0 -4.181049 1.085051 0.929521 16 1 0 -5.216481 0.955739 0.582316 17 1 0 -4.180122 1.483745 1.954513 18 8 0 -3.511373 1.999947 0.072079 19 8 0 -3.479503 -0.151889 0.865606 20 6 0 -2.335690 1.397612 -0.348764 21 1 0 -2.001242 1.757922 -1.313361 22 6 0 -2.409790 -0.016792 -0.040397 23 1 0 -2.442465 -0.760507 -0.832284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372202 0.000000 3 C 2.397116 1.433763 0.000000 4 C 1.437407 2.395273 2.686860 0.000000 5 H 1.087654 2.151402 3.396741 2.206022 0.000000 6 H 2.147291 1.088313 2.192670 3.401529 2.503999 7 H 3.371764 2.170776 1.089063 3.774181 4.285701 8 H 2.168469 3.370068 3.770994 1.088957 2.505210 9 C 2.474907 2.839522 2.544206 1.521729 3.419031 10 H 3.417397 3.881302 3.426463 2.173975 4.289811 11 H 2.730692 3.108069 3.085775 2.132303 3.519605 12 C 2.940481 2.549661 1.530275 2.504569 4.023645 13 H 3.705597 3.152265 2.171130 3.404113 4.747991 14 H 3.676066 3.360620 2.163276 2.987184 4.750846 15 C 4.784441 4.637219 3.613394 4.046528 5.675229 16 H 5.718279 5.624148 4.655567 4.963888 6.533266 17 H 5.178870 4.908691 3.686536 4.390379 6.168063 18 O 4.332378 3.894737 2.915980 4.031445 5.180856 19 O 4.009490 4.261805 3.558206 3.009626 4.819328 20 C 3.026414 2.727739 2.144477 2.924365 3.813320 21 H 3.157101 2.745483 2.557470 3.473901 3.719722 22 C 2.828081 3.171574 2.849178 2.144501 3.546409 23 H 3.103290 3.729820 3.737456 2.510237 3.515508 6 7 8 9 10 6 H 0.000000 7 H 2.494928 0.000000 8 H 4.292441 4.855905 0.000000 9 C 3.904009 3.519227 2.227579 0.000000 10 H 4.960461 4.333976 2.489533 1.094048 0.000000 11 H 4.052274 3.989812 2.667155 1.098921 1.763867 12 C 3.505924 2.222142 3.479381 1.545254 2.182593 13 H 3.954624 2.499924 4.339101 2.192491 2.727651 14 H 4.306436 2.653411 3.836140 2.115597 2.273704 15 C 5.450341 3.929081 4.605722 3.952102 3.840756 16 H 6.385055 4.904034 5.394334 4.975938 4.763479 17 H 5.753946 3.887624 5.024448 3.896859 3.690288 18 O 4.504271 3.014659 4.780080 4.146614 4.401598 19 O 5.201857 4.231659 3.348294 3.145818 2.927525 20 C 3.378202 2.608985 3.707519 3.403819 3.893468 21 H 3.065951 2.838812 4.217830 4.193123 4.814664 22 C 4.043354 3.655500 2.610589 2.855259 3.088030 23 H 4.491903 4.561685 2.588683 3.586220 3.769314 11 12 13 14 15 11 H 0.000000 12 C 2.188749 0.000000 13 H 2.383669 1.096713 0.000000 14 H 2.983366 1.090074 1.768818 0.000000 15 C 5.026568 3.356323 4.185199 2.450493 0.000000 16 H 6.062485 4.454232 5.262143 3.522659 1.099723 17 H 4.892459 3.109803 3.705805 2.049110 1.099802 18 O 5.149263 3.276223 4.110417 2.678656 1.421516 19 O 4.239944 3.135684 4.117720 2.457044 1.423472 20 C 4.343812 2.822607 3.811090 2.649412 2.266509 21 H 5.019172 3.631550 4.552349 3.634365 3.199193 22 C 3.874324 2.940852 4.035072 2.718156 2.300470 23 H 4.515408 3.938446 5.033605 3.784286 3.087510 16 17 18 19 20 16 H 0.000000 17 H 1.798820 0.000000 18 O 2.063518 2.063309 0.000000 19 O 2.079467 2.086116 2.293708 0.000000 20 C 3.059595 2.952022 1.386415 2.276831 0.000000 21 H 3.817702 3.937219 2.063617 3.252773 1.082648 22 C 3.034980 3.060287 2.300733 1.408326 1.449525 23 H 3.555525 3.977732 3.095245 2.080552 2.214197 21 22 23 21 H 0.000000 22 C 2.221927 0.000000 23 H 2.601653 1.086859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.120037 0.145233 -0.955936 2 6 0 1.906991 1.226503 -0.138376 3 6 0 0.839275 1.131992 0.813844 4 6 0 1.354573 -1.040040 -0.681469 5 1 0 2.755731 0.213226 -1.835857 6 1 0 2.370006 2.189097 -0.346842 7 1 0 0.573287 2.025732 1.376462 8 1 0 1.471944 -1.884508 -1.358909 9 6 0 1.267173 -1.375936 0.800149 10 1 0 0.686242 -2.287545 0.968753 11 1 0 2.286500 -1.571107 1.161408 12 6 0 0.638397 -0.187688 1.562066 13 1 0 1.041171 -0.115125 2.579557 14 1 0 -0.424180 -0.419248 1.636704 15 6 0 -2.478256 -0.210952 0.316741 16 1 0 -3.510777 -0.280787 -0.055298 17 1 0 -2.459399 -0.406538 1.398848 18 8 0 -1.980021 1.097325 0.069999 19 8 0 -1.638579 -1.125951 -0.378954 20 6 0 -0.769926 0.967640 -0.594077 21 1 0 -0.543963 1.817960 -1.224967 22 6 0 -0.653362 -0.395971 -1.071673 23 1 0 -0.647180 -0.616842 -2.135835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9604861 1.0189356 0.9473767 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.6138506710 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 -0.000458 0.000091 0.000786 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487534311 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0097 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 -0.000195715 -0.000270104 -0.000009663 2 6 0.000036273 -0.000165817 0.000105474 3 6 -0.021849612 -0.008606691 -0.016402092 4 6 -0.024678844 0.007763742 -0.010084318 5 1 -0.000041929 0.000010474 -0.000056559 6 1 -0.000009159 -0.000018520 -0.000010134 7 1 0.000087745 0.000024279 -0.000297894 8 1 0.000080690 -0.000014323 0.000213768 9 6 0.000603815 0.000166609 -0.000640100 10 1 -0.000828909 0.000031946 -0.000113520 11 1 -0.000084621 -0.000174518 0.000123078 12 6 -0.000373431 -0.005652808 -0.002038746 13 1 0.000222162 -0.000308283 0.000168862 14 1 0.000955277 0.009508689 0.003969505 15 6 0.000044599 0.000066243 -0.000770303 16 1 0.000321879 -0.000256323 -0.000295820 17 1 -0.000365057 -0.003601717 -0.000394523 18 8 -0.000056161 0.000611429 0.001329673 19 8 -0.000761716 -0.000641485 -0.000664556 20 6 0.022099315 0.008678302 0.015521523 21 1 -0.000357209 0.000131758 -0.000091883 22 6 0.024913472 -0.007421887 0.010502890 23 1 0.000237136 0.000139004 -0.000064663 ------------------------------------------------------------------- Cartesian Forces: Max 0.024913472 RMS 0.006963164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025688599 RMS 0.002830764 Search for a saddle point. Step number 45 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 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00017 0.00096 0.00276 0.00844 0.01253 Eigenvalues --- 0.01333 0.01387 0.01557 0.01757 0.01985 Eigenvalues --- 0.02260 0.02403 0.02431 0.02610 0.02881 Eigenvalues --- 0.03250 0.03405 0.03577 0.03970 0.04282 Eigenvalues --- 0.04560 0.04899 0.05137 0.05265 0.05304 Eigenvalues --- 0.05676 0.06149 0.06411 0.07692 0.08175 Eigenvalues --- 0.08857 0.09360 0.10632 0.11696 0.11846 Eigenvalues --- 0.12195 0.15245 0.16150 0.17219 0.18176 Eigenvalues --- 0.22536 0.23753 0.24821 0.26313 0.27488 Eigenvalues --- 0.29069 0.29317 0.30384 0.30951 0.31548 Eigenvalues --- 0.32933 0.33802 0.35161 0.35174 0.36026 Eigenvalues --- 0.36118 0.38808 0.38922 0.40413 0.40475 Eigenvalues --- 0.425761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 D71 D67 D69 D70 1 0.36412 -0.32954 0.28175 0.28083 -0.27911 D68 D80 D79 D78 D83 1 0.27706 0.21249 0.20765 0.20595 -0.19574 RFO step: Lambda0=1.820073472D-03 Lambda=-7.89982982D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.02550383 RMS(Int)= 0.00164424 Iteration 2 RMS(Cart)= 0.00166369 RMS(Int)= 0.00052202 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00052201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052201 Iteration 1 RMS(Cart)= 0.00006943 RMS(Int)= 0.00003987 Iteration 2 RMS(Cart)= 0.00002318 RMS(Int)= 0.00004408 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00004711 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00004826 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59309 -0.00182 0.00000 -0.00036 0.00013 2.59322 R2 2.71631 -0.00067 0.00000 0.00185 0.00221 2.71852 R3 2.05537 0.00001 0.00000 0.00007 0.00007 2.05544 R4 2.70942 -0.00118 0.00000 0.00139 0.00146 2.71087 R5 2.05661 -0.00001 0.00000 0.00000 0.00000 2.05661 R6 2.05803 0.00001 0.00000 0.00007 0.00007 2.05810 R7 2.89180 0.00049 0.00000 0.00032 -0.00051 2.89129 R8 4.05247 -0.02569 0.00000 0.00000 0.00000 4.05247 R9 2.05783 -0.00001 0.00000 0.00000 0.00000 2.05783 R10 2.87565 -0.00028 0.00000 -0.00154 -0.00176 2.87389 R11 4.05252 -0.02519 0.00000 0.00000 0.00000 4.05252 R12 2.06745 0.00046 0.00000 0.00659 0.00624 2.07369 R13 2.07666 -0.00001 0.00000 -0.00019 -0.00019 2.07647 R14 2.92011 -0.00019 0.00000 0.00239 0.00189 2.92199 R15 6.97363 -0.00201 0.00000 -0.17136 -0.17160 6.80204 R16 2.07249 0.00006 0.00000 0.00016 0.00016 2.07265 R17 2.05994 -0.00247 0.00000 -0.00821 -0.00873 2.05121 R18 3.87226 -0.00173 0.00000 -0.21755 -0.21782 3.65444 R19 2.07818 -0.00018 0.00000 -0.00307 -0.00307 2.07510 R20 2.07832 -0.00033 0.00000 0.00393 0.00496 2.08329 R21 2.68628 -0.00021 0.00000 -0.00064 -0.00068 2.68559 R22 2.68997 0.00096 0.00000 0.00114 0.00160 2.69157 R23 2.61994 0.00161 0.00000 0.00297 0.00308 2.62302 R24 2.66135 0.00147 0.00000 -0.00058 0.00062 2.66197 R25 2.04591 0.00002 0.00000 -0.00039 -0.00039 2.04552 R26 2.73920 0.00280 0.00000 0.00265 0.00264 2.74184 R27 2.05387 -0.00005 0.00000 -0.00048 -0.00048 2.05339 A1 2.04128 0.00019 0.00000 0.00087 0.00091 2.04219 A2 2.12174 -0.00017 0.00000 -0.00028 -0.00030 2.12144 A3 2.11445 -0.00006 0.00000 -0.00048 -0.00050 2.11395 A4 2.04809 -0.00079 0.00000 -0.00100 -0.00128 2.04681 A5 2.11388 0.00031 0.00000 0.00037 0.00049 2.11437 A6 2.09710 0.00037 0.00000 0.00076 0.00089 2.09800 A7 2.06109 -0.00014 0.00000 -0.00023 -0.00011 2.06098 A8 2.07069 0.00034 0.00000 -0.00362 -0.00373 2.06696 A9 1.69898 -0.00177 0.00000 -0.00182 -0.00140 1.69758 A10 2.00762 -0.00041 0.00000 -0.00132 -0.00122 2.00640 A11 1.79137 0.00063 0.00000 0.00275 0.00261 1.79399 A12 1.72786 0.00158 0.00000 0.00840 0.00781 1.73567 A13 2.05248 -0.00056 0.00000 -0.00088 -0.00078 2.05170 A14 1.98069 0.00058 0.00000 -0.00104 -0.00114 1.97956 A15 1.78874 -0.00134 0.00000 -0.00005 0.00028 1.78901 A16 2.02719 -0.00034 0.00000 -0.00024 -0.00024 2.02695 A17 1.79326 0.00049 0.00000 0.00054 0.00050 1.79376 A18 1.76163 0.00135 0.00000 0.00272 0.00243 1.76406 A19 1.94386 -0.00003 0.00000 -0.00882 -0.00907 1.93479 A20 1.88179 0.00049 0.00000 0.00239 0.00291 1.88470 A21 1.91103 -0.00140 0.00000 0.00006 -0.00023 1.91080 A22 1.86908 -0.00039 0.00000 0.00378 0.00374 1.87283 A23 1.92696 0.00076 0.00000 0.00336 0.00351 1.93048 A24 1.93041 0.00061 0.00000 -0.00076 -0.00087 1.92955 A25 1.61668 -0.00127 0.00000 -0.01799 -0.01879 1.59788 A26 1.94834 -0.00005 0.00000 0.00150 0.00211 1.95045 A27 1.92662 0.00024 0.00000 -0.00055 -0.00080 1.92582 A28 1.92264 -0.00017 0.00000 0.00532 0.00496 1.92760 A29 1.93788 0.00044 0.00000 0.00162 0.00155 1.93942 A30 1.84113 -0.00009 0.00000 -0.00697 -0.00775 1.83338 A31 1.88444 -0.00039 0.00000 -0.00115 -0.00031 1.88413 A32 2.85390 -0.00123 0.00000 -0.01794 -0.01904 2.83486 A33 1.91523 -0.00012 0.00000 -0.00216 -0.00279 1.91245 A34 1.90583 0.00043 0.00000 0.00004 -0.00017 1.90566 A35 1.92589 -0.00022 0.00000 -0.00269 -0.00170 1.92419 A36 1.90545 -0.00043 0.00000 0.00658 0.00850 1.91395 A37 1.93525 0.00101 0.00000 0.00345 0.00361 1.93887 A38 1.87550 -0.00069 0.00000 -0.00519 -0.00744 1.86805 A39 0.58036 0.00033 0.00000 0.01058 0.01042 0.59078 A40 1.56139 -0.00274 0.00000 0.05319 0.05242 1.61381 A41 1.70353 -0.00305 0.00000 0.08202 0.08190 1.78543 A42 1.87861 0.00115 0.00000 -0.00474 -0.00692 1.87169 A43 1.89639 0.00123 0.00000 0.00581 0.00313 1.89952 A44 1.91062 0.00082 0.00000 0.01830 0.01847 1.92908 A45 1.73734 -0.00098 0.00000 -0.00272 -0.00295 1.73438 A46 1.80089 0.00139 0.00000 -0.00069 -0.00055 1.80034 A47 1.96907 -0.00031 0.00000 -0.00564 -0.00535 1.96371 A48 1.89231 -0.00056 0.00000 -0.00414 -0.00476 1.88755 A49 2.12948 -0.00002 0.00000 -0.00058 -0.00035 2.12913 A50 1.99308 0.00229 0.00000 0.02007 0.02086 2.01394 A51 1.87326 0.00067 0.00000 -0.00112 -0.00122 1.87204 A52 1.68283 -0.00159 0.00000 -0.00024 -0.00016 1.68267 A53 1.84345 -0.00110 0.00000 -0.00051 -0.00128 1.84217 A54 1.96086 -0.00048 0.00000 -0.01161 -0.01152 1.94934 A55 2.11091 0.00066 0.00000 -0.00313 -0.00319 2.10773 D1 -0.12058 -0.00014 0.00000 -0.00008 -0.00017 -0.12075 D2 -3.02828 0.00030 0.00000 -0.00079 -0.00078 -3.02906 D3 2.90760 -0.00058 0.00000 0.00093 0.00086 2.90845 D4 -0.00011 -0.00014 0.00000 0.00021 0.00025 0.00014 D5 3.08020 -0.00064 0.00000 0.00006 0.00014 3.08034 D6 -0.75435 -0.00118 0.00000 -0.00290 -0.00282 -0.75717 D7 1.12958 -0.00012 0.00000 -0.00017 -0.00030 1.12928 D8 0.05152 -0.00020 0.00000 -0.00096 -0.00090 0.05062 D9 2.50015 -0.00074 0.00000 -0.00391 -0.00386 2.49630 D10 -1.89910 0.00032 0.00000 -0.00119 -0.00134 -1.90044 D11 -3.00273 0.00043 0.00000 -0.00310 -0.00291 -3.00564 D12 0.71617 0.00094 0.00000 0.00672 0.00657 0.72274 D13 -1.10740 0.00005 0.00000 -0.00104 -0.00072 -1.10813 D14 -0.09267 -0.00002 0.00000 -0.00245 -0.00237 -0.09503 D15 -2.65696 0.00049 0.00000 0.00738 0.00712 -2.64984 D16 1.80266 -0.00040 0.00000 -0.00039 -0.00017 1.80248 D17 -0.38369 -0.00091 0.00000 -0.01143 -0.01125 -0.39495 D18 1.78060 -0.00021 0.00000 -0.00866 -0.00832 1.77228 D19 -2.42308 -0.00065 0.00000 -0.00708 -0.00607 -2.42915 D20 -2.96508 -0.00049 0.00000 -0.00227 -0.00245 -2.96752 D21 -0.80078 0.00021 0.00000 0.00050 0.00049 -0.80030 D22 1.27872 -0.00023 0.00000 0.00208 0.00274 1.28146 D23 1.42326 -0.00194 0.00000 -0.00960 -0.00933 1.41392 D24 -2.69564 -0.00124 0.00000 -0.00683 -0.00640 -2.70204 D25 -0.61613 -0.00168 0.00000 -0.00525 -0.00415 -0.62028 D26 -2.95779 0.00059 0.00000 0.00769 0.00726 -2.95053 D27 -0.89027 0.00008 0.00000 0.00699 0.00685 -0.88342 D28 1.31337 0.00019 0.00000 0.00497 0.00504 1.31841 D29 -0.84544 0.00002 0.00000 0.00761 0.00741 -0.83802 D30 1.22208 -0.00049 0.00000 0.00691 0.00700 1.22909 D31 -2.85747 -0.00039 0.00000 0.00489 0.00519 -2.85227 D32 1.21973 0.00031 0.00000 0.00989 0.00960 1.22933 D33 -2.99594 -0.00020 0.00000 0.00919 0.00919 -2.98674 D34 -0.79230 -0.00010 0.00000 0.00716 0.00738 -0.78492 D35 -3.13205 0.00056 0.00000 -0.00456 -0.00467 -3.13672 D36 -1.08630 0.00037 0.00000 -0.00350 -0.00349 -1.08979 D37 1.01493 0.00059 0.00000 -0.00295 -0.00292 1.01200 D38 -0.67290 -0.00007 0.00000 -0.00773 -0.00780 -0.68069 D39 1.37285 -0.00026 0.00000 -0.00667 -0.00662 1.36623 D40 -2.80910 -0.00004 0.00000 -0.00612 -0.00605 -2.81515 D41 1.25033 0.00118 0.00000 -0.00557 -0.00586 1.24447 D42 -2.98711 0.00099 0.00000 -0.00451 -0.00468 -2.99178 D43 -0.88588 0.00121 0.00000 -0.00396 -0.00411 -0.88999 D44 -2.70029 -0.00162 0.00000 -0.00595 -0.00539 -2.70567 D45 -0.66332 -0.00123 0.00000 0.00422 0.00439 -0.65894 D46 1.52276 -0.00101 0.00000 0.00025 0.00035 1.52311 D47 1.44572 -0.00067 0.00000 -0.00518 -0.00484 1.44088 D48 -2.80050 -0.00028 0.00000 0.00499 0.00493 -2.79557 D49 -0.61441 -0.00005 0.00000 0.00102 0.00090 -0.61352 D50 -0.65319 -0.00098 0.00000 -0.00613 -0.00567 -0.65886 D51 1.38378 -0.00059 0.00000 0.00404 0.00410 1.38788 D52 -2.71332 -0.00036 0.00000 0.00007 0.00007 -2.71326 D53 -1.60650 0.00118 0.00000 -0.01826 -0.01753 -1.62403 D54 2.62324 0.00084 0.00000 -0.01855 -0.01828 2.60496 D55 0.52050 -0.00010 0.00000 -0.02188 -0.02158 0.49892 D56 -0.42874 0.00037 0.00000 0.00850 0.00820 -0.42054 D57 -2.58668 -0.00022 0.00000 0.00693 0.00656 -2.58012 D58 1.65944 0.00008 0.00000 0.01145 0.01056 1.67000 D59 -2.57500 0.00086 0.00000 0.01732 0.01743 -2.55757 D60 1.55025 0.00027 0.00000 0.01575 0.01579 1.56603 D61 -0.48682 0.00056 0.00000 0.02027 0.01978 -0.46704 D62 1.64258 0.00048 0.00000 0.01101 0.01111 1.65369 D63 -0.51536 -0.00011 0.00000 0.00945 0.00947 -0.50589 D64 -2.55242 0.00019 0.00000 0.01396 0.01347 -2.53895 D65 -0.55344 -0.00043 0.00000 0.00511 0.00467 -0.54877 D66 1.27595 -0.00193 0.00000 0.07006 0.07029 1.34624 D67 0.17710 0.00031 0.00000 -0.06322 -0.06283 0.11428 D68 -1.92799 0.00052 0.00000 -0.06377 -0.06342 -1.99141 D69 2.28215 0.00025 0.00000 -0.06144 -0.06104 2.22112 D70 2.04675 -0.00121 0.00000 0.05210 0.05187 2.09862 D71 0.69873 -0.00106 0.00000 0.07738 0.07766 0.77640 D72 2.46131 0.00002 0.00000 -0.02708 -0.02779 2.43351 D73 3.02558 0.00034 0.00000 -0.02082 -0.02117 3.00441 D74 -1.73373 0.00022 0.00000 -0.02432 -0.02449 -1.75823 D75 -1.16946 0.00054 0.00000 -0.01805 -0.01787 -1.18733 D76 0.32932 -0.00029 0.00000 -0.02454 -0.02616 0.30316 D77 0.89359 0.00002 0.00000 -0.01827 -0.01953 0.87406 D78 -2.23090 0.00076 0.00000 -0.11369 -0.11319 -2.34409 D79 1.95834 0.00090 0.00000 -0.11505 -0.11483 1.84350 D80 -0.14179 0.00034 0.00000 -0.11989 -0.11960 -0.26139 D81 2.05320 -0.00052 0.00000 0.11574 0.11508 2.16828 D82 -2.10422 -0.00015 0.00000 0.11351 0.11283 -1.99140 D83 -0.02307 -0.00051 0.00000 0.12030 0.12064 0.09757 D84 -1.70318 -0.00191 0.00000 0.06884 0.06855 -1.63462 D85 2.66282 -0.00104 0.00000 0.06458 0.06437 2.72718 D86 0.24956 -0.00015 0.00000 0.07508 0.07470 0.32427 D87 2.22418 0.00166 0.00000 -0.06426 -0.06489 2.15928 D88 0.17005 0.00030 0.00000 -0.07363 -0.07423 0.09582 D89 -2.16539 0.00072 0.00000 -0.05995 -0.06013 -2.22552 D90 -0.36869 -0.00088 0.00000 -0.00455 -0.00455 -0.37324 D91 1.76431 0.00155 0.00000 0.01812 0.01861 1.78293 D92 -2.26907 0.00032 0.00000 -0.00174 -0.00175 -2.27082 D93 -2.39381 -0.00225 0.00000 -0.02325 -0.02323 -2.41704 D94 -0.26081 0.00018 0.00000 -0.00058 -0.00007 -0.26088 D95 1.98900 -0.00105 0.00000 -0.02044 -0.02043 1.96857 D96 1.55671 -0.00109 0.00000 -0.00881 -0.00889 1.54782 D97 -2.59347 0.00135 0.00000 0.01386 0.01427 -2.57920 D98 -0.34367 0.00011 0.00000 -0.00600 -0.00609 -0.34976 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.209327 0.001800 NO RMS Displacement 0.026011 0.001200 NO Predicted change in Energy= 4.623272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413974 0.173710 -0.036379 2 6 0 0.348971 1.539135 0.084127 3 6 0 -0.723989 2.079515 0.868113 4 6 0 -0.505982 -0.596697 0.757132 5 1 0 1.054764 -0.302564 -0.775044 6 1 0 0.939040 2.189642 -0.558587 7 1 0 -0.865959 3.159320 0.867731 8 1 0 -0.502296 -1.677624 0.625177 9 6 0 -0.635982 -0.096873 2.187553 10 1 0 -1.342315 -0.715942 2.755022 11 1 0 0.345753 -0.194045 2.671458 12 6 0 -1.092757 1.380342 2.178106 13 1 0 -0.677158 1.928000 3.032689 14 1 0 -2.170994 1.342624 2.297249 15 6 0 -4.160056 1.093782 0.938954 16 1 0 -5.221444 0.994217 0.675588 17 1 0 -4.069351 1.495405 1.961609 18 8 0 -3.531909 1.977901 0.020562 19 8 0 -3.503116 -0.164604 0.822418 20 6 0 -2.336101 1.388373 -0.365660 21 1 0 -1.988830 1.746346 -1.326359 22 6 0 -2.408040 -0.026594 -0.052834 23 1 0 -2.430580 -0.770418 -0.844622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372273 0.000000 3 C 2.396906 1.434533 0.000000 4 C 1.438578 2.397010 2.687369 0.000000 5 H 1.087692 2.151320 3.396797 2.206809 0.000000 6 H 2.147644 1.088311 2.193915 3.403364 2.504264 7 H 3.371870 2.171425 1.089098 3.774848 4.286319 8 H 2.169019 3.371191 3.771506 1.088958 2.505164 9 C 2.474166 2.840960 2.546631 1.520798 3.417297 10 H 3.415838 3.883232 3.428896 2.169155 4.286984 11 H 2.733547 3.114194 3.092810 2.133594 3.520348 12 C 2.937710 2.547261 1.530005 2.504426 4.020586 13 H 3.699632 3.146136 2.170377 3.403168 4.740654 14 H 3.673451 3.359575 2.163160 2.984156 4.748805 15 C 4.766504 4.610899 3.575367 4.030265 5.664091 16 H 5.739169 5.628168 4.630555 4.977271 6.570902 17 H 5.083212 4.800877 3.567684 4.304097 6.080997 18 O 4.339164 3.906121 2.934806 4.040708 5.183732 19 O 4.024373 4.276256 3.572352 3.028824 4.831686 20 C 3.024359 2.726655 2.144476 2.924124 3.811146 21 H 3.148126 2.738196 2.554708 3.468375 3.710182 22 C 2.829162 3.173543 2.849538 2.144502 3.548065 23 H 3.104211 3.731288 3.737383 2.509955 3.517294 6 7 8 9 10 6 H 0.000000 7 H 2.496533 0.000000 8 H 4.293541 4.856656 0.000000 9 C 3.905141 3.521024 2.226581 0.000000 10 H 4.962559 4.336639 2.483284 1.097348 0.000000 11 H 4.057972 3.995839 2.665982 1.098823 1.768879 12 C 3.503234 2.221100 3.480142 1.546252 2.188496 13 H 3.946873 2.497767 4.339033 2.194552 2.740431 14 H 4.306454 2.654623 3.834355 2.107237 2.265824 15 C 5.426262 3.888778 4.599821 3.923742 3.809576 16 H 6.395606 4.867734 5.423248 4.950048 4.721899 17 H 5.649542 3.771857 4.957624 3.791361 3.599484 18 O 4.513272 3.036565 4.786123 4.169764 4.419093 19 O 5.213673 4.243243 3.366460 3.176261 2.950930 20 C 3.377247 2.611287 3.707416 3.408116 3.892866 21 H 3.059151 2.841014 4.212107 4.192282 4.810250 22 C 4.046039 3.657253 2.611027 2.857353 3.081400 23 H 4.494231 4.563225 2.588747 3.587245 3.760947 11 12 13 14 15 11 H 0.000000 12 C 2.188927 0.000000 13 H 2.383255 1.096797 0.000000 14 H 2.972441 1.085456 1.764960 0.000000 15 C 4.996237 3.320533 4.148521 2.421415 0.000000 16 H 6.032341 4.410523 5.203692 3.472234 1.098098 17 H 4.780301 2.986675 3.583480 1.933845 1.102429 18 O 5.175023 3.310821 4.150301 2.727447 1.421155 19 O 4.270083 3.167740 4.153350 2.494275 1.424319 20 C 4.349767 2.831380 3.819955 2.668414 2.261772 21 H 5.019754 3.635682 4.555741 3.650576 3.204950 22 C 3.877266 2.947293 4.041886 2.730172 2.304007 23 H 4.516974 3.943656 5.038798 3.795218 3.106038 16 17 18 19 20 16 H 0.000000 17 H 1.797875 0.000000 18 O 2.061849 2.071065 0.000000 19 O 2.077757 2.091412 2.287822 0.000000 20 C 3.092694 2.903755 1.388044 2.277101 0.000000 21 H 3.875987 3.899009 2.061287 3.249928 1.082444 22 C 3.080242 3.022319 2.299232 1.408653 1.450919 23 H 3.635092 3.961622 3.084595 2.072768 2.213303 21 22 23 21 H 0.000000 22 C 2.222817 0.000000 23 H 2.600253 1.086605 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118276 0.161707 -0.953042 2 6 0 1.901465 1.232920 -0.123206 3 6 0 0.832201 1.122704 0.826748 4 6 0 1.355996 -1.030417 -0.693666 5 1 0 2.755283 0.241734 -1.831046 6 1 0 2.362192 2.199189 -0.319363 7 1 0 0.564082 2.007810 1.401931 8 1 0 1.477657 -1.865755 -1.381589 9 6 0 1.272460 -1.385198 0.782810 10 1 0 0.687399 -2.301519 0.931915 11 1 0 2.291431 -1.585973 1.141693 12 6 0 0.644999 -0.206051 1.561785 13 1 0 1.054182 -0.140939 2.577311 14 1 0 -0.409676 -0.450164 1.641050 15 6 0 -2.449087 -0.217208 0.356608 16 1 0 -3.507642 -0.308775 0.079311 17 1 0 -2.332167 -0.408277 1.436040 18 8 0 -1.998318 1.095649 0.051820 19 8 0 -1.658412 -1.118724 -0.412019 20 6 0 -0.772609 0.971657 -0.587658 21 1 0 -0.540961 1.827114 -1.209121 22 6 0 -0.653994 -0.388921 -1.077479 23 1 0 -0.646183 -0.597004 -2.143945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542488 1.0177727 0.9478603 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3600097603 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= 0.999985 -0.005222 -0.001448 -0.000994 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486908389 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0097 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 -0.000623203 -0.000194789 -0.000075604 2 6 -0.000186060 -0.000460046 0.000097148 3 6 -0.022059646 -0.008529326 -0.017137245 4 6 -0.024265674 0.008135667 -0.010667526 5 1 -0.000029834 0.000027140 -0.000056742 6 1 -0.000014175 -0.000040510 0.000002726 7 1 0.000117415 0.000011750 -0.000370385 8 1 0.000049032 0.000013610 0.000226997 9 6 -0.000448421 -0.001068907 -0.000000790 10 1 0.000702397 0.001707927 -0.000349645 11 1 -0.000177409 -0.000548309 0.000147977 12 6 0.001513015 -0.006826961 -0.001260023 13 1 0.000469939 -0.000486214 0.000212459 14 1 -0.001026301 0.010031662 0.004151897 15 6 0.000522454 0.000167732 -0.001441364 16 1 0.000396466 -0.000548469 -0.000582702 17 1 -0.000748538 -0.003492103 -0.001903653 18 8 0.000051944 0.001052363 0.002475359 19 8 0.000004658 -0.001166772 0.000296364 20 6 0.021864237 0.009226521 0.015857290 21 1 -0.000471111 0.000061226 -0.000137293 22 6 0.023789285 -0.007139246 0.010497915 23 1 0.000569529 0.000066054 0.000016838 ------------------------------------------------------------------- Cartesian Forces: Max 0.024265674 RMS 0.006987007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026001638 RMS 0.002864567 Search for a saddle point. Step number 46 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 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00144 0.00260 0.00843 0.01255 Eigenvalues --- 0.01333 0.01387 0.01562 0.01764 0.01984 Eigenvalues --- 0.02255 0.02407 0.02434 0.02606 0.02884 Eigenvalues --- 0.03239 0.03400 0.03563 0.03943 0.04265 Eigenvalues --- 0.04561 0.04893 0.05130 0.05259 0.05296 Eigenvalues --- 0.05658 0.06141 0.06393 0.07635 0.08164 Eigenvalues --- 0.08852 0.09358 0.10605 0.11692 0.11825 Eigenvalues --- 0.12185 0.15252 0.16091 0.17218 0.18102 Eigenvalues --- 0.22494 0.23755 0.24811 0.26292 0.27458 Eigenvalues --- 0.28983 0.29323 0.30386 0.30958 0.31536 Eigenvalues --- 0.32914 0.33793 0.35161 0.35174 0.36025 Eigenvalues --- 0.36118 0.38807 0.38922 0.40414 0.40476 Eigenvalues --- 0.425801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D70 D71 D67 D69 D68 1 0.41322 0.38070 -0.36373 -0.35873 -0.34572 R15 D64 D61 D63 D58 1 0.28337 -0.12416 -0.12096 -0.11208 -0.10921 RFO step: Lambda0=2.378012912D-03 Lambda=-9.79050974D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.02590335 RMS(Int)= 0.00556639 Iteration 2 RMS(Cart)= 0.00430810 RMS(Int)= 0.00096428 Iteration 3 RMS(Cart)= 0.00001438 RMS(Int)= 0.00096386 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00096386 Iteration 1 RMS(Cart)= 0.00011961 RMS(Int)= 0.00006855 Iteration 2 RMS(Cart)= 0.00003993 RMS(Int)= 0.00007580 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00008100 Iteration 4 RMS(Cart)= 0.00000446 RMS(Int)= 0.00008298 Iteration 5 RMS(Cart)= 0.00000149 RMS(Int)= 0.00008367 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00008390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59322 -0.00208 0.00000 -0.00208 -0.00280 2.59042 R2 2.71852 -0.00096 0.00000 -0.00030 -0.00076 2.71776 R3 2.05544 0.00001 0.00000 -0.00005 -0.00005 2.05539 R4 2.71087 -0.00135 0.00000 0.00106 0.00095 2.71182 R5 2.05661 -0.00003 0.00000 -0.00002 -0.00002 2.05659 R6 2.05810 0.00000 0.00000 -0.00004 -0.00004 2.05806 R7 2.89129 0.00079 0.00000 0.00335 0.00369 2.89498 R8 4.05247 -0.02600 0.00000 0.00000 0.00000 4.05248 R9 2.05783 -0.00004 0.00000 -0.00014 -0.00014 2.05769 R10 2.87389 0.00006 0.00000 0.00554 0.00606 2.87996 R11 4.05252 -0.02531 0.00000 0.00000 0.00000 4.05252 R12 2.07369 -0.00130 0.00000 0.00084 0.00018 2.07387 R13 2.07647 -0.00005 0.00000 0.00024 0.00024 2.07672 R14 2.92199 -0.00080 0.00000 -0.00053 0.00036 2.92235 R15 6.80204 -0.00145 0.00000 0.25994 0.25963 7.06167 R16 2.07265 0.00010 0.00000 -0.00030 -0.00030 2.07235 R17 2.05121 -0.00113 0.00000 0.00439 0.00598 2.05719 R18 3.65444 -0.00219 0.00000 0.08235 0.08384 3.73828 R19 2.07510 -0.00019 0.00000 0.00110 0.00110 2.07620 R20 2.08329 -0.00140 0.00000 0.00002 -0.00133 2.08196 R21 2.68559 -0.00097 0.00000 0.00274 0.00346 2.68905 R22 2.69157 0.00102 0.00000 -0.00153 -0.00319 2.68838 R23 2.62302 0.00134 0.00000 0.00108 0.00164 2.62467 R24 2.66197 0.00116 0.00000 0.00035 -0.00154 2.66043 R25 2.04552 -0.00001 0.00000 0.00029 0.00029 2.04581 R26 2.74184 0.00307 0.00000 0.00412 0.00459 2.74643 R27 2.05339 -0.00007 0.00000 0.00020 0.00020 2.05358 A1 2.04219 0.00020 0.00000 -0.00355 -0.00383 2.03836 A2 2.12144 -0.00020 0.00000 0.00158 0.00174 2.12317 A3 2.11395 -0.00004 0.00000 0.00253 0.00265 2.11660 A4 2.04681 -0.00078 0.00000 0.00261 0.00289 2.04969 A5 2.11437 0.00032 0.00000 -0.00011 -0.00013 2.11424 A6 2.09800 0.00036 0.00000 -0.00269 -0.00282 2.09518 A7 2.06098 -0.00009 0.00000 -0.00465 -0.00485 2.05613 A8 2.06696 0.00020 0.00000 0.00704 0.00731 2.07428 A9 1.69758 -0.00177 0.00000 -0.00658 -0.00702 1.69057 A10 2.00640 -0.00032 0.00000 0.00210 0.00173 2.00813 A11 1.79399 0.00052 0.00000 0.00956 0.01029 1.80427 A12 1.73567 0.00169 0.00000 -0.01068 -0.01042 1.72525 A13 2.05170 -0.00057 0.00000 0.00142 0.00115 2.05285 A14 1.97956 0.00079 0.00000 -0.01129 -0.01118 1.96838 A15 1.78901 -0.00142 0.00000 -0.01096 -0.01119 1.77783 A16 2.02695 -0.00044 0.00000 0.00322 0.00356 2.03051 A17 1.79376 0.00039 0.00000 -0.00283 -0.00290 1.79085 A18 1.76406 0.00138 0.00000 0.02394 0.02387 1.78793 A19 1.93479 0.00038 0.00000 0.01119 0.01179 1.94657 A20 1.88470 0.00058 0.00000 -0.00521 -0.00556 1.87914 A21 1.91080 -0.00166 0.00000 -0.00924 -0.00966 1.90114 A22 1.87283 -0.00051 0.00000 -0.00430 -0.00436 1.86847 A23 1.93048 0.00052 0.00000 0.00882 0.00898 1.93945 A24 1.92955 0.00073 0.00000 -0.00140 -0.00140 1.92815 A25 1.59788 -0.00092 0.00000 -0.04176 -0.04224 1.55564 A26 1.95045 0.00022 0.00000 -0.00855 -0.01022 1.94023 A27 1.92582 0.00029 0.00000 0.01218 0.01324 1.93906 A28 1.92760 -0.00080 0.00000 -0.01600 -0.01757 1.91003 A29 1.93942 0.00022 0.00000 0.00338 0.00318 1.94260 A30 1.83338 0.00004 0.00000 0.00699 0.01138 1.84476 A31 1.88413 -0.00003 0.00000 0.00156 -0.00042 1.88371 A32 2.83486 -0.00105 0.00000 0.04824 0.04372 2.87858 A33 1.91245 0.00008 0.00000 0.00182 0.00171 1.91416 A34 1.90566 0.00044 0.00000 0.00096 0.00139 1.90704 A35 1.92419 -0.00037 0.00000 -0.00198 -0.00246 1.92172 A36 1.91395 -0.00098 0.00000 -0.00605 -0.00581 1.90814 A37 1.93887 0.00093 0.00000 0.00142 0.00100 1.93986 A38 1.86805 -0.00011 0.00000 0.00379 0.00417 1.87222 A39 0.59078 -0.00010 0.00000 -0.03647 -0.03208 0.55869 A40 1.61381 -0.00280 0.00000 -0.00622 -0.00680 1.60700 A41 1.78543 -0.00310 0.00000 -0.06312 -0.06006 1.72537 A42 1.87169 0.00105 0.00000 0.00565 0.00433 1.87602 A43 1.89952 0.00080 0.00000 -0.00044 -0.00045 1.89907 A44 1.92908 0.00099 0.00000 0.00045 0.00129 1.93038 A45 1.73438 -0.00097 0.00000 0.00342 0.00324 1.73763 A46 1.80034 0.00125 0.00000 -0.00205 -0.00214 1.79820 A47 1.96371 -0.00035 0.00000 0.00110 0.00134 1.96506 A48 1.88755 -0.00058 0.00000 -0.00117 -0.00171 1.88584 A49 2.12913 0.00003 0.00000 -0.00145 -0.00156 2.12757 A50 2.01394 0.00216 0.00000 0.00140 0.00114 2.01508 A51 1.87204 0.00069 0.00000 0.00137 0.00117 1.87321 A52 1.68267 -0.00179 0.00000 -0.00648 -0.00650 1.67616 A53 1.84217 -0.00099 0.00000 0.00351 0.00384 1.84601 A54 1.94934 -0.00047 0.00000 0.00227 0.00193 1.95127 A55 2.10773 0.00077 0.00000 -0.00275 -0.00235 2.10538 D1 -0.12075 -0.00019 0.00000 -0.01031 -0.01001 -0.13075 D2 -3.02906 0.00022 0.00000 -0.00910 -0.00937 -3.03842 D3 2.90845 -0.00060 0.00000 -0.00460 -0.00418 2.90428 D4 0.00014 -0.00019 0.00000 -0.00340 -0.00354 -0.00340 D5 3.08034 -0.00075 0.00000 0.00442 0.00438 3.08472 D6 -0.75717 -0.00118 0.00000 -0.00323 -0.00280 -0.75997 D7 1.12928 -0.00004 0.00000 0.01435 0.01463 1.14391 D8 0.05062 -0.00033 0.00000 -0.00119 -0.00136 0.04927 D9 2.49630 -0.00076 0.00000 -0.00884 -0.00854 2.48776 D10 -1.90044 0.00038 0.00000 0.00873 0.00889 -1.89155 D11 -3.00564 0.00039 0.00000 -0.00593 -0.00701 -3.01265 D12 0.72274 0.00088 0.00000 -0.01460 -0.01510 0.70764 D13 -1.10813 -0.00010 0.00000 -0.00014 -0.00068 -1.10880 D14 -0.09503 -0.00002 0.00000 -0.00677 -0.00728 -0.10231 D15 -2.64984 0.00047 0.00000 -0.01544 -0.01536 -2.66520 D16 1.80248 -0.00051 0.00000 -0.00098 -0.00094 1.80154 D17 -0.39495 -0.00089 0.00000 0.05857 0.05874 -0.33621 D18 1.77228 -0.00022 0.00000 0.06574 0.06516 1.83744 D19 -2.42915 -0.00057 0.00000 0.06527 0.06176 -2.36738 D20 -2.96752 -0.00048 0.00000 0.05244 0.05309 -2.91443 D21 -0.80030 0.00019 0.00000 0.05961 0.05951 -0.74078 D22 1.28146 -0.00016 0.00000 0.05914 0.05612 1.33758 D23 1.41392 -0.00190 0.00000 0.04657 0.04639 1.46032 D24 -2.70204 -0.00123 0.00000 0.05374 0.05281 -2.64922 D25 -0.62028 -0.00158 0.00000 0.05328 0.04942 -0.57086 D26 -2.95053 0.00054 0.00000 -0.00363 -0.00418 -2.95470 D27 -0.88342 0.00003 0.00000 -0.00045 -0.00046 -0.88388 D28 1.31841 0.00013 0.00000 -0.00140 -0.00165 1.31676 D29 -0.83802 -0.00001 0.00000 -0.00811 -0.00884 -0.84687 D30 1.22909 -0.00053 0.00000 -0.00492 -0.00512 1.22396 D31 -2.85227 -0.00043 0.00000 -0.00587 -0.00631 -2.85858 D32 1.22933 0.00040 0.00000 -0.00659 -0.00747 1.22186 D33 -2.98674 -0.00011 0.00000 -0.00340 -0.00375 -2.99049 D34 -0.78492 -0.00002 0.00000 -0.00435 -0.00494 -0.78986 D35 -3.13672 0.00023 0.00000 0.06115 0.06096 -3.07576 D36 -1.08979 0.00017 0.00000 0.05914 0.05895 -1.03084 D37 1.01200 0.00044 0.00000 0.04891 0.04845 1.06045 D38 -0.68069 -0.00026 0.00000 0.05298 0.05297 -0.62772 D39 1.36623 -0.00032 0.00000 0.05097 0.05096 1.41719 D40 -2.81515 -0.00005 0.00000 0.04074 0.04046 -2.77470 D41 1.24447 0.00085 0.00000 0.06516 0.06542 1.30990 D42 -2.99178 0.00079 0.00000 0.06314 0.06341 -2.92837 D43 -0.88999 0.00106 0.00000 0.05292 0.05291 -0.83708 D44 -2.70567 -0.00187 0.00000 -0.01717 -0.01797 -2.72364 D45 -0.65894 -0.00135 0.00000 -0.01097 -0.01164 -0.67058 D46 1.52311 -0.00107 0.00000 -0.01650 -0.01679 1.50632 D47 1.44088 -0.00082 0.00000 -0.01310 -0.01357 1.42731 D48 -2.79557 -0.00030 0.00000 -0.00691 -0.00724 -2.80281 D49 -0.61352 -0.00002 0.00000 -0.01243 -0.01239 -0.62590 D50 -0.65886 -0.00101 0.00000 -0.02460 -0.02556 -0.68442 D51 1.38788 -0.00049 0.00000 -0.01841 -0.01923 1.36865 D52 -2.71326 -0.00021 0.00000 -0.02393 -0.02438 -2.73763 D53 -1.62403 0.00169 0.00000 0.02246 0.02215 -1.60188 D54 2.60496 0.00108 0.00000 0.02511 0.02497 2.62993 D55 0.49892 0.00020 0.00000 0.02432 0.02415 0.52307 D56 -0.42054 0.00056 0.00000 -0.06924 -0.06858 -0.48913 D57 -2.58012 -0.00015 0.00000 -0.08134 -0.08065 -2.66077 D58 1.67000 -0.00025 0.00000 -0.08880 -0.08827 1.58173 D59 -2.55757 0.00085 0.00000 -0.08290 -0.08279 -2.64036 D60 1.56603 0.00014 0.00000 -0.09500 -0.09485 1.47118 D61 -0.46704 0.00004 0.00000 -0.10246 -0.10247 -0.56951 D62 1.65369 0.00069 0.00000 -0.08226 -0.08217 1.57153 D63 -0.50589 -0.00002 0.00000 -0.09436 -0.09423 -0.60012 D64 -2.53895 -0.00013 0.00000 -0.10183 -0.10185 -2.64080 D65 -0.54877 -0.00089 0.00000 0.02290 0.02199 -0.52678 D66 1.34624 -0.00222 0.00000 -0.06770 -0.06738 1.27886 D67 0.11428 0.00054 0.00000 -0.21084 -0.21138 -0.09710 D68 -1.99141 0.00068 0.00000 -0.19625 -0.19653 -2.18794 D69 2.22112 0.00041 0.00000 -0.20452 -0.20595 2.01517 D70 2.09862 -0.00138 0.00000 0.26027 0.26131 2.35993 D71 0.77640 -0.00096 0.00000 0.19347 0.19387 0.97026 D72 2.43351 0.00021 0.00000 0.02668 0.02605 2.45957 D73 3.00441 -0.00003 0.00000 0.00247 0.00406 3.00846 D74 -1.75823 0.00020 0.00000 0.02526 0.02523 -1.73299 D75 -1.18733 -0.00005 0.00000 0.00105 0.00324 -1.18409 D76 0.30316 0.00001 0.00000 0.02701 0.02733 0.33050 D77 0.87406 -0.00023 0.00000 0.00280 0.00534 0.87939 D78 -2.34409 0.00104 0.00000 0.04284 0.04309 -2.30100 D79 1.84350 0.00127 0.00000 0.04370 0.04368 1.88719 D80 -0.26139 0.00077 0.00000 0.04317 0.04331 -0.21809 D81 2.16828 -0.00077 0.00000 -0.03636 -0.03617 2.13211 D82 -1.99140 -0.00029 0.00000 -0.03445 -0.03502 -2.02641 D83 0.09757 -0.00102 0.00000 -0.03865 -0.03892 0.05864 D84 -1.63462 -0.00205 0.00000 -0.03016 -0.03013 -1.66476 D85 2.72718 -0.00125 0.00000 -0.03518 -0.03557 2.69161 D86 0.32427 -0.00038 0.00000 -0.03299 -0.03293 0.29134 D87 2.15928 0.00211 0.00000 0.02367 0.02404 2.18332 D88 0.09582 0.00070 0.00000 0.01875 0.01927 0.11510 D89 -2.22552 0.00083 0.00000 0.01783 0.01780 -2.20772 D90 -0.37324 -0.00081 0.00000 0.00355 0.00394 -0.36930 D91 1.78293 0.00155 0.00000 0.00790 0.00807 1.79099 D92 -2.27082 0.00056 0.00000 0.01229 0.01262 -2.25820 D93 -2.41704 -0.00230 0.00000 0.00455 0.00424 -2.41280 D94 -0.26088 0.00007 0.00000 0.00889 0.00837 -0.25251 D95 1.96857 -0.00093 0.00000 0.01328 0.01292 1.98149 D96 1.54782 -0.00110 0.00000 0.00566 0.00571 1.55353 D97 -2.57920 0.00126 0.00000 0.01001 0.00984 -2.56936 D98 -0.34976 0.00027 0.00000 0.01440 0.01439 -0.33536 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.174907 0.001800 NO RMS Displacement 0.029272 0.001200 NO Predicted change in Energy= 9.697297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399015 0.160127 -0.044127 2 6 0 0.348756 1.524031 0.083550 3 6 0 -0.711202 2.075148 0.878586 4 6 0 -0.515111 -0.600726 0.764465 5 1 0 1.025372 -0.320341 -0.792352 6 1 0 0.939609 2.171750 -0.561238 7 1 0 -0.831516 3.157540 0.884917 8 1 0 -0.524674 -1.681760 0.634295 9 6 0 -0.598825 -0.091554 2.198458 10 1 0 -1.249758 -0.725729 2.813673 11 1 0 0.409450 -0.148231 2.631889 12 6 0 -1.099454 1.371527 2.182839 13 1 0 -0.734074 1.926969 3.054962 14 1 0 -2.184164 1.312422 2.253549 15 6 0 -4.179985 1.095944 0.923868 16 1 0 -5.229980 0.988184 0.618925 17 1 0 -4.130770 1.492209 1.950682 18 8 0 -3.524295 1.997285 0.039252 19 8 0 -3.510844 -0.155526 0.824112 20 6 0 -2.332168 1.402969 -0.354067 21 1 0 -1.986820 1.760356 -1.315850 22 6 0 -2.412484 -0.014927 -0.045285 23 1 0 -2.430434 -0.754719 -0.841098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370789 0.000000 3 C 2.398184 1.435034 0.000000 4 C 1.438175 2.392594 2.685475 0.000000 5 H 1.087663 2.150981 3.397954 2.208027 0.000000 6 H 2.146223 1.088301 2.192625 3.400048 2.504254 7 H 3.370730 2.168775 1.089077 3.773485 4.284498 8 H 2.169333 3.367981 3.769460 1.088885 2.508271 9 C 2.467432 2.825043 2.539546 1.524008 3.411056 10 H 3.416170 3.882041 3.446668 2.180500 4.282986 11 H 2.693744 3.048635 3.045217 2.132331 3.483448 12 C 2.944874 2.554914 1.531959 2.498604 4.028531 13 H 3.742991 3.188130 2.181535 3.418123 4.790395 14 H 3.644163 3.342060 2.154505 2.943339 4.716413 15 C 4.772841 4.625893 3.604628 4.041707 5.661008 16 H 5.728080 5.629925 4.654918 4.977529 6.544720 17 H 5.125687 4.853179 3.630792 4.342865 6.115175 18 O 4.332951 3.902109 2.936671 4.041136 5.173241 19 O 4.017522 4.273858 3.580066 3.029221 4.818441 20 C 3.016634 2.719102 2.144478 2.927046 3.799337 21 H 3.141691 2.732962 2.557702 3.473953 3.698195 22 C 2.816944 3.163769 2.848914 2.144500 3.531322 23 H 3.078619 3.711007 3.731115 2.503999 3.483340 6 7 8 9 10 6 H 0.000000 7 H 2.489986 0.000000 8 H 4.292198 4.855491 0.000000 9 C 3.886548 3.512286 2.231784 0.000000 10 H 4.957695 4.356008 2.487857 1.097442 0.000000 11 H 3.982392 3.939547 2.686016 1.098951 1.766217 12 C 3.511139 2.224013 3.471444 1.546442 2.195228 13 H 3.992247 2.496576 4.350449 2.196891 2.713109 14 H 4.291787 2.665947 3.786954 2.118369 2.311042 15 C 5.438119 3.932422 4.600086 3.982391 3.933965 16 H 6.391983 4.911552 5.410059 5.010824 4.857631 17 H 5.699146 3.846331 4.981053 3.878703 3.736875 18 O 4.507491 3.051623 4.784054 4.193304 4.503969 19 O 5.209793 4.261327 3.358963 3.220679 3.065289 20 C 3.367264 2.620221 3.709372 3.428332 3.967057 21 H 3.050028 2.851355 4.217713 4.207905 4.876150 22 C 4.035380 3.664599 2.608446 2.886107 3.167146 23 H 4.472107 4.565243 2.582269 3.610192 3.840858 11 12 13 14 15 11 H 0.000000 12 C 2.188173 0.000000 13 H 2.406885 1.096639 0.000000 14 H 3.000581 1.088618 1.767114 0.000000 15 C 5.052546 3.339255 4.135996 2.407948 0.000000 16 H 6.094804 4.433285 5.198919 3.471905 1.098678 17 H 4.875314 3.042587 3.598054 1.978213 1.101724 18 O 5.176809 3.296421 4.109110 2.677331 1.422986 19 O 4.317038 3.161144 4.126006 2.440951 1.422630 20 C 4.340348 2.820720 3.801310 2.613382 2.267556 21 H 4.996945 3.630349 4.549849 3.602805 3.204333 22 C 3.892087 2.934423 4.024867 2.664325 2.301597 23 H 4.527076 3.928948 5.024776 3.729688 3.098546 16 17 18 19 20 16 H 0.000000 17 H 1.798856 0.000000 18 O 2.064864 2.067964 0.000000 19 O 2.074994 2.090095 2.291458 0.000000 20 C 3.084813 2.924860 1.388913 2.281730 0.000000 21 H 3.854567 3.916460 2.063073 3.251568 1.082598 22 C 3.063607 3.034444 2.300492 1.407841 1.453349 23 H 3.606499 3.966594 3.089510 2.073462 2.214153 21 22 23 21 H 0.000000 22 C 2.224220 0.000000 23 H 2.597651 1.086708 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103822 0.168842 -0.969643 2 6 0 1.894637 1.234290 -0.132908 3 6 0 0.838158 1.120218 0.831542 4 6 0 1.355398 -1.028057 -0.694615 5 1 0 2.726119 0.254108 -1.857612 6 1 0 2.349741 2.202900 -0.330577 7 1 0 0.585343 2.004299 1.415129 8 1 0 1.470120 -1.864397 -1.382398 9 6 0 1.318635 -1.373104 0.789363 10 1 0 0.800159 -2.323492 0.969158 11 1 0 2.356213 -1.503014 1.127368 12 6 0 0.640660 -0.214488 1.557113 13 1 0 0.999673 -0.158265 2.591794 14 1 0 -0.419780 -0.459186 1.583186 15 6 0 -2.468764 -0.227284 0.339764 16 1 0 -3.517435 -0.308892 0.022396 17 1 0 -2.391022 -0.431988 1.419509 18 8 0 -1.999242 1.089671 0.075061 19 8 0 -1.659110 -1.123422 -0.412082 20 6 0 -0.776046 0.974361 -0.572686 21 1 0 -0.551963 1.832191 -1.193921 22 6 0 -0.656106 -0.386111 -1.069631 23 1 0 -0.642710 -0.586260 -2.137664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583683 1.0132790 0.9446416 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 651.9972275985 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= 0.999996 -0.001308 -0.001157 -0.002366 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486013646 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0098 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 -0.000052317 -0.000748173 -0.000522418 2 6 0.000437971 0.000600743 0.000195684 3 6 -0.021598144 -0.007988209 -0.016574534 4 6 -0.024129297 0.007643956 -0.009906744 5 1 -0.000021478 0.000025313 -0.000090728 6 1 -0.000028281 0.000009612 -0.000031864 7 1 -0.000469235 -0.000030823 -0.000514888 8 1 0.000166053 -0.000015745 0.000311996 9 6 -0.002016685 0.000372173 -0.000489498 10 1 -0.000405575 0.002138976 -0.001096843 11 1 -0.000275946 -0.000196357 0.000338008 12 6 0.000396641 -0.007407940 -0.002329591 13 1 0.001047091 -0.000229526 -0.000245359 14 1 0.000900986 0.008164563 0.005522693 15 6 0.000288443 0.001028888 -0.001385526 16 1 0.000351061 -0.000078330 -0.000487444 17 1 -0.000614735 -0.003674570 -0.001375817 18 8 0.000628123 0.000041715 0.002094601 19 8 0.000133548 -0.000726083 -0.000144517 20 6 0.020429606 0.007976891 0.016494824 21 1 -0.000391451 0.000142291 -0.000040947 22 6 0.024788884 -0.007164430 0.010273772 23 1 0.000434738 0.000115063 0.000005140 ------------------------------------------------------------------- Cartesian Forces: Max 0.024788884 RMS 0.006879383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025627627 RMS 0.002846714 Search for a saddle point. Step number 47 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 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00150 0.00233 0.00839 0.01267 Eigenvalues --- 0.01331 0.01388 0.01564 0.01774 0.01989 Eigenvalues --- 0.02237 0.02414 0.02439 0.02606 0.02888 Eigenvalues --- 0.03166 0.03396 0.03492 0.03903 0.04266 Eigenvalues --- 0.04558 0.04897 0.05121 0.05253 0.05297 Eigenvalues --- 0.05661 0.06133 0.06452 0.07662 0.08113 Eigenvalues --- 0.08845 0.09333 0.10525 0.11670 0.11785 Eigenvalues --- 0.12151 0.15152 0.16116 0.17232 0.17922 Eigenvalues --- 0.22396 0.23670 0.24724 0.26198 0.27295 Eigenvalues --- 0.28972 0.29295 0.30378 0.30941 0.31513 Eigenvalues --- 0.32859 0.33765 0.35160 0.35173 0.36025 Eigenvalues --- 0.36118 0.38807 0.38921 0.40398 0.40447 Eigenvalues --- 0.425631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D70 D67 D69 D68 D71 1 0.46277 -0.37957 -0.37126 -0.35996 0.34969 R15 D64 D61 D58 D63 1 0.17168 -0.12468 -0.12461 -0.11196 -0.10942 RFO step: Lambda0=1.760243414D-03 Lambda=-1.23262909D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.03730676 RMS(Int)= 0.01960653 Iteration 2 RMS(Cart)= 0.01293491 RMS(Int)= 0.00526997 Iteration 3 RMS(Cart)= 0.00191320 RMS(Int)= 0.00461426 Iteration 4 RMS(Cart)= 0.00004711 RMS(Int)= 0.00461398 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00461398 Iteration 1 RMS(Cart)= 0.00037498 RMS(Int)= 0.00021135 Iteration 2 RMS(Cart)= 0.00012366 RMS(Int)= 0.00023360 Iteration 3 RMS(Cart)= 0.00004120 RMS(Int)= 0.00024951 Iteration 4 RMS(Cart)= 0.00001373 RMS(Int)= 0.00025555 Iteration 5 RMS(Cart)= 0.00000458 RMS(Int)= 0.00025764 Iteration 6 RMS(Cart)= 0.00000153 RMS(Int)= 0.00025834 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00025858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59042 -0.00128 0.00000 0.00407 0.00117 2.59159 R2 2.71776 -0.00024 0.00000 -0.00346 -0.00506 2.71269 R3 2.05539 0.00004 0.00000 0.00009 0.00009 2.05548 R4 2.71182 -0.00100 0.00000 0.00132 0.00066 2.71248 R5 2.05659 0.00001 0.00000 -0.00005 -0.00005 2.05654 R6 2.05806 0.00002 0.00000 -0.00039 -0.00039 2.05766 R7 2.89498 0.00069 0.00000 0.00013 0.00075 2.89573 R8 4.05248 -0.02563 0.00000 0.00000 0.00000 4.05248 R9 2.05769 -0.00002 0.00000 -0.00002 -0.00002 2.05767 R10 2.87996 -0.00027 0.00000 -0.00027 0.00296 2.88292 R11 4.05252 -0.02538 0.00000 0.00000 0.00000 4.05252 R12 2.07387 -0.00120 0.00000 -0.02526 -0.02254 2.05133 R13 2.07672 -0.00011 0.00000 0.00002 0.00002 2.07673 R14 2.92235 -0.00208 0.00000 -0.02256 -0.01976 2.90259 R15 7.06167 -0.00283 0.00000 0.11846 0.11686 7.17853 R16 2.07235 0.00004 0.00000 -0.00073 -0.00073 2.07162 R17 2.05719 -0.00241 0.00000 0.00543 0.01178 2.06897 R18 3.73828 -0.00141 0.00000 0.14715 0.15410 3.89238 R19 2.07620 -0.00019 0.00000 0.00194 0.00194 2.07814 R20 2.08196 -0.00118 0.00000 0.00573 0.00003 2.08198 R21 2.68905 -0.00149 0.00000 -0.00324 -0.00034 2.68871 R22 2.68838 0.00127 0.00000 0.00555 -0.00060 2.68778 R23 2.62467 0.00081 0.00000 0.00736 0.00744 2.63211 R24 2.66043 0.00125 0.00000 0.00012 -0.00755 2.65289 R25 2.04581 -0.00004 0.00000 0.00062 0.00062 2.04644 R26 2.74643 0.00238 0.00000 0.00240 0.00415 2.75058 R27 2.05358 -0.00009 0.00000 -0.00092 -0.00092 2.05266 A1 2.03836 -0.00004 0.00000 -0.00626 -0.00668 2.03168 A2 2.12317 -0.00008 0.00000 0.00009 0.00040 2.12357 A3 2.11660 0.00008 0.00000 0.00595 0.00610 2.12270 A4 2.04969 -0.00100 0.00000 0.00646 0.00788 2.05757 A5 2.11424 0.00044 0.00000 -0.00116 -0.00141 2.11283 A6 2.09518 0.00046 0.00000 -0.00464 -0.00531 2.08987 A7 2.05613 -0.00017 0.00000 -0.00533 -0.00634 2.04979 A8 2.07428 0.00021 0.00000 0.00512 0.00700 2.08127 A9 1.69057 -0.00146 0.00000 0.01371 0.01090 1.70146 A10 2.00813 -0.00020 0.00000 0.01237 0.01031 2.01844 A11 1.80427 0.00047 0.00000 0.00331 0.00737 1.81164 A12 1.72525 0.00133 0.00000 -0.03927 -0.03841 1.68684 A13 2.05285 -0.00066 0.00000 0.00504 0.00377 2.05661 A14 1.96838 0.00079 0.00000 -0.00742 -0.00615 1.96223 A15 1.77783 -0.00122 0.00000 -0.01983 -0.02207 1.75576 A16 2.03051 -0.00031 0.00000 0.00147 0.00255 2.03306 A17 1.79085 0.00055 0.00000 -0.00050 0.00051 1.79136 A18 1.78793 0.00095 0.00000 0.02178 0.02134 1.80927 A19 1.94657 0.00032 0.00000 0.01601 0.01396 1.96053 A20 1.87914 0.00034 0.00000 -0.00541 -0.00621 1.87293 A21 1.90114 -0.00125 0.00000 -0.00786 -0.00751 1.89363 A22 1.86847 -0.00043 0.00000 -0.00298 -0.00177 1.86669 A23 1.93945 0.00058 0.00000 -0.00131 0.00167 1.94113 A24 1.92815 0.00047 0.00000 0.00162 -0.00029 1.92786 A25 1.55564 -0.00085 0.00000 0.01779 0.01334 1.56898 A26 1.94023 0.00047 0.00000 -0.00224 -0.00613 1.93411 A27 1.93906 -0.00008 0.00000 0.02064 0.02419 1.96325 A28 1.91003 -0.00060 0.00000 -0.03098 -0.03187 1.87816 A29 1.94260 0.00031 0.00000 0.00177 -0.00137 1.94124 A30 1.84476 -0.00009 0.00000 -0.00413 0.01237 1.85712 A31 1.88371 -0.00005 0.00000 0.01319 0.00127 1.88497 A32 2.87858 -0.00105 0.00000 0.14398 0.13768 3.01626 A33 1.91416 -0.00016 0.00000 -0.00067 -0.00050 1.91365 A34 1.90704 0.00042 0.00000 0.00681 0.00722 1.91426 A35 1.92172 0.00000 0.00000 -0.00920 -0.01001 1.91172 A36 1.90814 -0.00038 0.00000 -0.00841 -0.00580 1.90234 A37 1.93986 0.00085 0.00000 0.00985 0.00533 1.94519 A38 1.87222 -0.00074 0.00000 0.00166 0.00398 1.87620 A39 0.55869 -0.00024 0.00000 -0.00256 0.01144 0.57013 A40 1.60700 -0.00286 0.00000 -0.00031 0.00069 1.60770 A41 1.72537 -0.00336 0.00000 -0.12537 -0.11267 1.61270 A42 1.87602 0.00141 0.00000 0.01686 0.00938 1.88540 A43 1.89907 0.00115 0.00000 0.00550 0.00398 1.90304 A44 1.93038 0.00087 0.00000 -0.01473 -0.01145 1.91893 A45 1.73763 -0.00102 0.00000 0.00248 0.00184 1.73947 A46 1.79820 0.00123 0.00000 -0.00209 -0.00298 1.79522 A47 1.96506 -0.00051 0.00000 0.00154 0.00302 1.96808 A48 1.88584 -0.00028 0.00000 0.00589 0.00333 1.88918 A49 2.12757 0.00003 0.00000 0.00299 0.00285 2.13042 A50 2.01508 0.00223 0.00000 -0.01517 -0.01610 1.99898 A51 1.87321 0.00094 0.00000 0.02177 0.02040 1.89361 A52 1.67616 -0.00176 0.00000 -0.00962 -0.00884 1.66733 A53 1.84601 -0.00141 0.00000 0.00543 0.00670 1.85271 A54 1.95127 -0.00037 0.00000 0.00547 0.00406 1.95533 A55 2.10538 0.00083 0.00000 -0.01017 -0.00875 2.09663 D1 -0.13075 -0.00009 0.00000 -0.00431 -0.00301 -0.13376 D2 -3.03842 0.00033 0.00000 -0.00691 -0.00794 -3.04637 D3 2.90428 -0.00052 0.00000 -0.00634 -0.00457 2.89971 D4 -0.00340 -0.00010 0.00000 -0.00895 -0.00950 -0.01290 D5 3.08472 -0.00062 0.00000 0.00463 0.00466 3.08938 D6 -0.75997 -0.00096 0.00000 0.00384 0.00572 -0.75425 D7 1.14391 -0.00022 0.00000 0.01581 0.01658 1.16049 D8 0.04927 -0.00018 0.00000 0.00703 0.00659 0.05585 D9 2.48776 -0.00052 0.00000 0.00625 0.00765 2.49541 D10 -1.89155 0.00022 0.00000 0.01822 0.01851 -1.87304 D11 -3.01265 0.00044 0.00000 -0.01142 -0.01598 -3.02863 D12 0.70764 0.00080 0.00000 -0.03743 -0.03953 0.66811 D13 -1.10880 0.00006 0.00000 -0.00097 -0.00283 -1.11163 D14 -0.10231 0.00002 0.00000 -0.00838 -0.01060 -0.11291 D15 -2.66520 0.00039 0.00000 -0.03439 -0.03415 -2.69936 D16 1.80154 -0.00035 0.00000 0.00207 0.00255 1.80409 D17 -0.33621 -0.00111 0.00000 0.07904 0.08070 -0.25551 D18 1.83744 -0.00042 0.00000 0.09488 0.09234 1.92978 D19 -2.36738 -0.00091 0.00000 0.10421 0.08805 -2.27933 D20 -2.91443 -0.00076 0.00000 0.05932 0.06287 -2.85156 D21 -0.74078 -0.00007 0.00000 0.07516 0.07451 -0.66627 D22 1.33758 -0.00056 0.00000 0.08449 0.07022 1.40780 D23 1.46032 -0.00197 0.00000 0.07304 0.07230 1.53261 D24 -2.64922 -0.00128 0.00000 0.08888 0.08394 -2.56528 D25 -0.57086 -0.00177 0.00000 0.09821 0.07965 -0.49121 D26 -2.95470 0.00085 0.00000 -0.06077 -0.06355 -3.01826 D27 -0.88388 0.00008 0.00000 -0.06357 -0.06369 -0.94757 D28 1.31676 0.00016 0.00000 -0.06007 -0.06094 1.25582 D29 -0.84687 0.00029 0.00000 -0.06074 -0.06431 -0.91118 D30 1.22396 -0.00048 0.00000 -0.06354 -0.06445 1.15952 D31 -2.85858 -0.00040 0.00000 -0.06005 -0.06170 -2.92029 D32 1.22186 0.00069 0.00000 -0.06041 -0.06460 1.15726 D33 -2.99049 -0.00008 0.00000 -0.06322 -0.06474 -3.05523 D34 -0.78986 0.00000 0.00000 -0.05972 -0.06199 -0.85185 D35 -3.07576 0.00040 0.00000 0.04861 0.04893 -3.02683 D36 -1.03084 0.00026 0.00000 0.05069 0.05079 -0.98005 D37 1.06045 0.00032 0.00000 0.04507 0.04275 1.10320 D38 -0.62772 -0.00009 0.00000 0.04943 0.05056 -0.57716 D39 1.41719 -0.00023 0.00000 0.05151 0.05243 1.46962 D40 -2.77470 -0.00017 0.00000 0.04589 0.04439 -2.73031 D41 1.30990 0.00102 0.00000 0.06287 0.06563 1.37553 D42 -2.92837 0.00088 0.00000 0.06495 0.06750 -2.86087 D43 -0.83708 0.00094 0.00000 0.05932 0.05946 -0.77762 D44 -2.72364 -0.00170 0.00000 -0.07934 -0.08216 -2.80580 D45 -0.67058 -0.00149 0.00000 -0.06637 -0.06930 -0.73988 D46 1.50632 -0.00105 0.00000 -0.07443 -0.07602 1.43031 D47 1.42731 -0.00071 0.00000 -0.07682 -0.07788 1.34943 D48 -2.80281 -0.00049 0.00000 -0.06385 -0.06502 -2.86783 D49 -0.62590 -0.00005 0.00000 -0.07191 -0.07174 -0.69764 D50 -0.68442 -0.00095 0.00000 -0.08681 -0.08950 -0.77392 D51 1.36865 -0.00074 0.00000 -0.07384 -0.07664 1.29200 D52 -2.73763 -0.00030 0.00000 -0.08191 -0.08336 -2.82099 D53 -1.60188 0.00101 0.00000 0.02752 0.03225 -1.56963 D54 2.62993 0.00068 0.00000 0.02703 0.03312 2.66306 D55 0.52307 0.00003 0.00000 0.02771 0.03361 0.55669 D56 -0.48913 0.00073 0.00000 -0.07623 -0.07471 -0.56384 D57 -2.66077 0.00026 0.00000 -0.10275 -0.10070 -2.76148 D58 1.58173 0.00021 0.00000 -0.11695 -0.10874 1.47299 D59 -2.64036 0.00080 0.00000 -0.09014 -0.08825 -2.72861 D60 1.47118 0.00033 0.00000 -0.11666 -0.11425 1.35694 D61 -0.56951 0.00028 0.00000 -0.13087 -0.12228 -0.69178 D62 1.57153 0.00067 0.00000 -0.08663 -0.08692 1.48461 D63 -0.60012 0.00019 0.00000 -0.11316 -0.11291 -0.71303 D64 -2.64080 0.00015 0.00000 -0.12736 -0.12095 -2.76175 D65 -0.52678 -0.00047 0.00000 0.09253 0.06561 -0.46117 D66 1.27886 -0.00215 0.00000 -0.14652 -0.14915 1.12971 D67 -0.09710 0.00056 0.00000 -0.29751 -0.30154 -0.39865 D68 -2.18794 0.00037 0.00000 -0.27623 -0.28458 -2.47252 D69 2.01517 0.00008 0.00000 -0.28273 -0.29024 1.72493 D70 2.35993 -0.00099 0.00000 0.40766 0.39253 2.75246 D71 0.97026 -0.00090 0.00000 0.20197 0.20838 1.17864 D72 2.45957 0.00044 0.00000 0.06130 0.06136 2.52093 D73 3.00846 0.00013 0.00000 0.08183 0.08303 3.09149 D74 -1.73299 0.00062 0.00000 0.06408 0.06633 -1.66666 D75 -1.18409 0.00031 0.00000 0.08460 0.08799 -1.09610 D76 0.33050 -0.00001 0.00000 0.06682 0.07080 0.40129 D77 0.87939 -0.00032 0.00000 0.08734 0.09246 0.97186 D78 -2.30100 0.00091 0.00000 0.11769 0.11773 -2.18327 D79 1.88719 0.00108 0.00000 0.11947 0.11751 2.00470 D80 -0.21809 0.00071 0.00000 0.11142 0.11206 -0.10602 D81 2.13211 -0.00079 0.00000 -0.06014 -0.05966 2.07245 D82 -2.02641 -0.00042 0.00000 -0.06066 -0.06356 -2.08997 D83 0.05864 -0.00085 0.00000 -0.06419 -0.06507 -0.00642 D84 -1.66476 -0.00204 0.00000 -0.10909 -0.10902 -1.77377 D85 2.69161 -0.00102 0.00000 -0.10438 -0.10624 2.58537 D86 0.29134 -0.00031 0.00000 -0.11583 -0.11650 0.17484 D87 2.18332 0.00194 0.00000 0.01646 0.01601 2.19933 D88 0.11510 0.00046 0.00000 -0.00573 -0.00468 0.11042 D89 -2.20772 0.00080 0.00000 -0.00090 -0.00170 -2.20942 D90 -0.36930 -0.00066 0.00000 0.06456 0.06645 -0.30285 D91 1.79099 0.00168 0.00000 0.06162 0.06256 1.85356 D92 -2.25820 0.00046 0.00000 0.06634 0.06763 -2.19056 D93 -2.41280 -0.00212 0.00000 0.07978 0.07946 -2.33334 D94 -0.25251 0.00023 0.00000 0.07685 0.07558 -0.17693 D95 1.98149 -0.00099 0.00000 0.08157 0.08065 2.06214 D96 1.55353 -0.00103 0.00000 0.06757 0.06791 1.62144 D97 -2.56936 0.00131 0.00000 0.06463 0.06403 -2.50533 D98 -0.33536 0.00009 0.00000 0.06935 0.06910 -0.26627 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.231411 0.001800 NO RMS Displacement 0.051619 0.001200 NO Predicted change in Energy= 7.082150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386658 0.119904 -0.046665 2 6 0 0.366103 1.486187 0.070009 3 6 0 -0.667311 2.076044 0.872786 4 6 0 -0.530306 -0.605800 0.785908 5 1 0 0.989180 -0.379788 -0.801906 6 1 0 0.965038 2.114751 -0.586137 7 1 0 -0.743402 3.162250 0.874038 8 1 0 -0.568829 -1.688468 0.676399 9 6 0 -0.575949 -0.064088 2.211335 10 1 0 -1.180925 -0.681455 2.867997 11 1 0 0.450300 -0.089005 2.603643 12 6 0 -1.099065 1.379410 2.167546 13 1 0 -0.800936 1.936922 3.063131 14 1 0 -2.191816 1.312173 2.159009 15 6 0 -4.207228 1.057457 0.926212 16 1 0 -5.230572 0.947339 0.538928 17 1 0 -4.242344 1.383893 1.977892 18 8 0 -3.507953 2.032611 0.161710 19 8 0 -3.510920 -0.174925 0.787072 20 6 0 -2.337713 1.447642 -0.316186 21 1 0 -2.034730 1.841997 -1.278172 22 6 0 -2.402838 0.017551 -0.053102 23 1 0 -2.388800 -0.689653 -0.877442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371409 0.000000 3 C 2.404730 1.435384 0.000000 4 C 1.435495 2.385890 2.686746 0.000000 5 H 1.087711 2.151818 3.402891 2.209315 0.000000 6 H 2.145919 1.088275 2.189638 3.394106 2.503970 7 H 3.373514 2.164868 1.088868 3.775100 4.284467 8 H 2.169328 3.364556 3.770918 1.088874 2.515039 9 C 2.461509 2.806438 2.525912 1.525575 3.410120 10 H 3.405106 3.862733 3.442161 2.182687 4.274172 11 H 2.659290 2.984564 2.988706 2.129043 3.460161 12 C 2.948976 2.560817 1.532356 2.484647 4.034004 13 H 3.792461 3.244060 2.198823 3.424094 4.848729 14 H 3.596530 3.307136 2.135880 2.885245 4.663527 15 C 4.788453 4.672499 3.683937 4.038052 5.661689 16 H 5.707963 5.642076 4.712620 4.956384 6.499571 17 H 5.208085 4.988814 3.805416 4.377091 6.181156 18 O 4.343945 3.913477 2.928611 4.027060 5.193499 19 O 3.996643 4.278409 3.627716 3.011597 4.776790 20 C 3.042651 2.731529 2.144478 2.949229 3.826701 21 H 3.216416 2.776363 2.559538 3.537715 3.782485 22 C 2.791381 3.136731 2.847230 2.144500 3.496337 23 H 3.008112 3.636128 3.698095 2.495549 3.393003 6 7 8 9 10 6 H 0.000000 7 H 2.479542 0.000000 8 H 4.290830 4.857881 0.000000 9 C 3.866242 3.496522 2.234880 0.000000 10 H 4.935075 4.352169 2.488340 1.085515 0.000000 11 H 3.911035 3.871320 2.703918 1.098960 1.755498 12 C 3.519093 2.231183 3.452035 1.535987 2.178187 13 H 4.058009 2.509356 4.346701 2.186370 2.652992 14 H 4.259774 2.678029 3.719686 2.123172 2.345020 15 C 5.491575 4.053513 4.565135 4.011932 3.994102 16 H 6.404233 5.015259 5.357073 5.048312 4.947441 17 H 5.850232 4.077210 4.962660 3.948873 3.798715 18 O 4.535820 3.070218 4.769673 4.146536 4.483882 19 O 5.211767 4.336296 3.310432 3.264180 3.164759 20 C 3.380247 2.626470 3.734884 3.431837 4.001279 21 H 3.090617 2.835948 4.293413 4.235312 4.928236 22 C 4.003119 3.674568 2.608881 2.910647 3.242607 23 H 4.381526 4.540063 2.593135 3.635699 3.935396 11 12 13 14 15 11 H 0.000000 12 C 2.178751 0.000000 13 H 2.425098 1.096254 0.000000 14 H 3.023537 1.094850 1.772652 0.000000 15 C 5.081409 3.362326 4.116152 2.376248 0.000000 16 H 6.132647 4.461886 5.193510 3.462918 1.099703 17 H 4.958014 3.148998 3.650599 2.059760 1.101737 18 O 5.111953 3.201997 3.969300 2.498089 1.422805 19 O 4.358736 3.184134 4.121208 2.415307 1.422311 20 C 4.319688 2.776297 3.744444 2.483189 2.278351 21 H 4.997262 3.600337 4.514218 3.481322 3.192892 22 C 3.900006 2.913033 3.995120 2.571772 2.301366 23 H 4.532022 3.900819 4.994830 3.642272 3.100362 16 17 18 19 20 16 H 0.000000 17 H 1.799386 0.000000 18 O 2.070634 2.063657 0.000000 19 O 2.068394 2.093549 2.294406 0.000000 20 C 3.057803 2.982361 1.392852 2.286114 0.000000 21 H 3.783606 3.960476 2.068812 3.242275 1.082928 22 C 3.034977 3.061962 2.308222 1.403847 1.455546 23 H 3.572327 3.985995 3.121388 2.072368 2.210350 21 22 23 21 H 0.000000 22 C 2.228207 0.000000 23 H 2.587509 1.086219 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101243 0.049621 -0.991204 2 6 0 1.921340 1.187249 -0.246758 3 6 0 0.878474 1.186340 0.739527 4 6 0 1.336657 -1.099331 -0.596281 5 1 0 2.709481 0.047430 -1.892956 6 1 0 2.394453 2.125077 -0.531337 7 1 0 0.670269 2.125001 1.250606 8 1 0 1.423816 -2.000494 -1.201223 9 6 0 1.318772 -1.294586 0.916641 10 1 0 0.838339 -2.223702 1.206936 11 1 0 2.363887 -1.356203 1.250782 12 6 0 0.621190 -0.084648 1.555926 13 1 0 0.907015 0.027954 2.608256 14 1 0 -0.453301 -0.291245 1.517409 15 6 0 -2.498968 -0.220833 0.310410 16 1 0 -3.524351 -0.279228 -0.082689 17 1 0 -2.504627 -0.429135 1.392262 18 8 0 -1.976019 1.084368 0.092815 19 8 0 -1.667724 -1.137077 -0.391374 20 6 0 -0.776915 0.957535 -0.604394 21 1 0 -0.588307 1.791628 -1.268809 22 6 0 -0.649113 -0.424318 -1.043442 23 1 0 -0.602798 -0.657576 -2.103308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697778 1.0090283 0.9426518 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1745778795 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= 0.999398 0.034474 0.000870 0.003815 Ang= 3.98 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485135774 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0097 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 0.000410453 0.000635624 -0.000413413 2 6 0.000858579 0.001408094 0.000041686 3 6 -0.020358426 -0.007786075 -0.015611743 4 6 -0.022938254 0.006726472 -0.010571294 5 1 -0.000089130 -0.000026429 -0.000017972 6 1 -0.000002713 0.000038164 -0.000089930 7 1 -0.001225809 -0.000078900 -0.000216611 8 1 0.000098780 -0.000056615 0.000058581 9 6 0.001402667 0.002757528 -0.004876239 10 1 -0.005408816 -0.002870264 0.002694168 11 1 -0.000134156 0.000072900 0.000719442 12 6 -0.003680785 -0.003920045 -0.002931662 13 1 0.001472074 0.001026776 -0.000995055 14 1 0.004445650 0.007060404 0.008879382 15 6 -0.000260916 -0.000169032 -0.001042969 16 1 -0.000034734 0.000834594 -0.000513582 17 1 0.000184579 -0.004252311 -0.001617474 18 8 0.003622076 -0.001959368 0.000262942 19 8 -0.001007531 0.000053163 0.002012811 20 6 0.020303108 0.007010943 0.015786731 21 1 -0.000352435 -0.000024200 -0.000063505 22 6 0.022477523 -0.006244827 0.008463431 23 1 0.000218217 -0.000236596 0.000042274 ------------------------------------------------------------------- Cartesian Forces: Max 0.022938254 RMS 0.006645821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024749891 RMS 0.002807241 Search for a saddle point. Step number 48 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 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00154 0.00235 0.00813 0.01278 Eigenvalues --- 0.01329 0.01388 0.01567 0.01794 0.01988 Eigenvalues --- 0.02185 0.02400 0.02441 0.02606 0.02890 Eigenvalues --- 0.02957 0.03389 0.03444 0.03852 0.04279 Eigenvalues --- 0.04552 0.04931 0.05122 0.05256 0.05301 Eigenvalues --- 0.05689 0.06132 0.06554 0.07760 0.08070 Eigenvalues --- 0.08849 0.09309 0.10474 0.11666 0.11784 Eigenvalues --- 0.12139 0.15106 0.16218 0.17259 0.17913 Eigenvalues --- 0.22360 0.23598 0.24593 0.26126 0.27287 Eigenvalues --- 0.29095 0.29361 0.30376 0.30941 0.31548 Eigenvalues --- 0.32838 0.33770 0.35160 0.35173 0.36027 Eigenvalues --- 0.36119 0.38808 0.38922 0.40421 0.40442 Eigenvalues --- 0.425961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D70 D67 D69 D68 D71 1 0.43577 -0.38938 -0.38803 -0.37429 0.34699 R15 R18 D64 D61 D66 1 0.21076 0.16677 -0.09010 -0.08519 -0.08252 RFO step: Lambda0=1.158231450D-03 Lambda=-1.28465475D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.02033343 RMS(Int)= 0.01312291 Iteration 2 RMS(Cart)= 0.01006016 RMS(Int)= 0.00202489 Iteration 3 RMS(Cart)= 0.00040448 RMS(Int)= 0.00161510 Iteration 4 RMS(Cart)= 0.00001092 RMS(Int)= 0.00161506 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00161506 Iteration 1 RMS(Cart)= 0.00008539 RMS(Int)= 0.00004257 Iteration 2 RMS(Cart)= 0.00002458 RMS(Int)= 0.00004690 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00004994 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00005109 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00005149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59159 -0.00098 0.00000 0.00100 0.00041 2.59200 R2 2.71269 0.00084 0.00000 0.00217 0.00194 2.71463 R3 2.05548 -0.00003 0.00000 -0.00007 -0.00007 2.05540 R4 2.71248 -0.00094 0.00000 -0.00003 -0.00023 2.71225 R5 2.05654 0.00007 0.00000 0.00015 0.00015 2.05669 R6 2.05766 0.00001 0.00000 -0.00007 -0.00007 2.05759 R7 2.89573 0.00081 0.00000 -0.00518 -0.00550 2.89023 R8 4.05248 -0.02475 0.00000 0.00000 0.00000 4.05248 R9 2.05767 0.00005 0.00000 -0.00002 -0.00002 2.05765 R10 2.88292 0.00030 0.00000 0.00345 0.00461 2.88753 R11 4.05252 -0.02419 0.00000 0.00000 0.00000 4.05252 R12 2.05133 0.00619 0.00000 0.01609 0.01740 2.06872 R13 2.07673 0.00013 0.00000 0.00039 0.00039 2.07713 R14 2.90259 0.00019 0.00000 0.00074 0.00085 2.90344 R15 7.17853 -0.00367 0.00000 0.12943 0.12972 7.30825 R16 2.07162 0.00011 0.00000 -0.00064 -0.00064 2.07098 R17 2.06897 -0.00556 0.00000 -0.01147 -0.01006 2.05891 R18 3.89238 -0.00070 0.00000 0.22652 0.22806 4.12044 R19 2.07814 0.00013 0.00000 0.00310 0.00310 2.08124 R20 2.08198 -0.00037 0.00000 0.00718 0.00555 2.08753 R21 2.68871 -0.00046 0.00000 0.01040 0.01123 2.69994 R22 2.68778 0.00038 0.00000 -0.00570 -0.00774 2.68004 R23 2.63211 -0.00178 0.00000 -0.00007 -0.00049 2.63162 R24 2.65289 0.00294 0.00000 0.00418 0.00222 2.65511 R25 2.04644 -0.00005 0.00000 0.00129 0.00129 2.04773 R26 2.75058 0.00133 0.00000 -0.00307 -0.00242 2.74817 R27 2.05266 0.00013 0.00000 0.00032 0.00032 2.05298 A1 2.03168 0.00025 0.00000 -0.00104 -0.00104 2.03063 A2 2.12357 -0.00013 0.00000 -0.00025 -0.00020 2.12337 A3 2.12270 -0.00018 0.00000 0.00090 0.00087 2.12356 A4 2.05757 -0.00112 0.00000 0.00179 0.00210 2.05967 A5 2.11283 0.00039 0.00000 -0.00003 -0.00006 2.11277 A6 2.08987 0.00059 0.00000 -0.00137 -0.00150 2.08838 A7 2.04979 -0.00024 0.00000 0.00031 0.00018 2.04998 A8 2.08127 0.00085 0.00000 0.00691 0.00757 2.08884 A9 1.70146 -0.00155 0.00000 0.00596 0.00495 1.70642 A10 2.01844 -0.00062 0.00000 0.00044 -0.00045 2.01799 A11 1.81164 0.00056 0.00000 0.00035 0.00160 1.81324 A12 1.68684 0.00110 0.00000 -0.02047 -0.02015 1.66668 A13 2.05661 -0.00024 0.00000 0.00132 0.00106 2.05768 A14 1.96223 0.00034 0.00000 -0.00397 -0.00390 1.95834 A15 1.75576 -0.00108 0.00000 -0.00084 -0.00149 1.75427 A16 2.03306 -0.00034 0.00000 0.00113 0.00155 2.03461 A17 1.79136 0.00046 0.00000 -0.00016 -0.00008 1.79128 A18 1.80927 0.00096 0.00000 0.00317 0.00337 1.81263 A19 1.96053 0.00021 0.00000 -0.00555 -0.00642 1.95412 A20 1.87293 0.00031 0.00000 -0.00090 -0.00123 1.87169 A21 1.89363 -0.00112 0.00000 -0.00032 0.00006 1.89369 A22 1.86669 -0.00035 0.00000 0.00013 0.00085 1.86754 A23 1.94113 0.00067 0.00000 0.01222 0.01296 1.95409 A24 1.92786 0.00030 0.00000 -0.00622 -0.00695 1.92091 A25 1.56898 -0.00210 0.00000 0.01434 0.01248 1.58146 A26 1.93411 -0.00013 0.00000 -0.00496 -0.00558 1.92852 A27 1.96325 -0.00074 0.00000 0.00365 0.00434 1.96759 A28 1.87816 0.00025 0.00000 -0.01243 -0.01148 1.86668 A29 1.94124 0.00145 0.00000 0.00870 0.00780 1.94904 A30 1.85712 -0.00094 0.00000 -0.00517 -0.00130 1.85582 A31 1.88497 0.00007 0.00000 0.00934 0.00538 1.89035 A32 3.01626 -0.00182 0.00000 0.06234 0.05927 3.07552 A33 1.91365 -0.00050 0.00000 -0.00176 -0.00204 1.91161 A34 1.91426 0.00032 0.00000 -0.00278 -0.00335 1.91091 A35 1.91172 0.00044 0.00000 0.00457 0.00513 1.91685 A36 1.90234 0.00023 0.00000 0.00193 0.00460 1.90694 A37 1.94519 0.00082 0.00000 0.00014 -0.00195 1.94325 A38 1.87620 -0.00133 0.00000 -0.00218 -0.00245 1.87376 A39 0.57013 0.00082 0.00000 0.01012 0.01108 0.58121 A40 1.60770 -0.00257 0.00000 -0.03793 -0.03762 1.57008 A41 1.61270 -0.00296 0.00000 -0.09577 -0.09070 1.52199 A42 1.88540 0.00253 0.00000 0.00922 0.00520 1.89060 A43 1.90304 0.00033 0.00000 0.00155 -0.00037 1.90267 A44 1.91893 0.00025 0.00000 -0.02496 -0.02421 1.89471 A45 1.73947 -0.00113 0.00000 0.01447 0.01400 1.75347 A46 1.79522 0.00216 0.00000 0.00939 0.00967 1.80489 A47 1.96808 -0.00029 0.00000 0.00472 0.00573 1.97381 A48 1.88918 -0.00068 0.00000 0.00042 -0.00073 1.88845 A49 2.13042 0.00002 0.00000 -0.00645 -0.00667 2.12375 A50 1.99898 0.00179 0.00000 -0.01118 -0.01091 1.98807 A51 1.89361 0.00027 0.00000 -0.00157 -0.00222 1.89139 A52 1.66733 -0.00133 0.00000 0.00031 0.00065 1.66798 A53 1.85271 -0.00086 0.00000 0.00438 0.00457 1.85728 A54 1.95533 -0.00025 0.00000 0.00443 0.00384 1.95917 A55 2.09663 0.00066 0.00000 0.00138 0.00177 2.09841 D1 -0.13376 0.00005 0.00000 0.00369 0.00416 -0.12961 D2 -3.04637 0.00070 0.00000 0.00194 0.00166 -3.04471 D3 2.89971 -0.00054 0.00000 -0.00026 0.00039 2.90010 D4 -0.01290 0.00011 0.00000 -0.00202 -0.00211 -0.01501 D5 3.08938 -0.00062 0.00000 0.00329 0.00337 3.09275 D6 -0.75425 -0.00106 0.00000 0.00170 0.00227 -0.75198 D7 1.16049 -0.00039 0.00000 0.00350 0.00399 1.16448 D8 0.05585 -0.00004 0.00000 0.00732 0.00721 0.06306 D9 2.49541 -0.00047 0.00000 0.00573 0.00610 2.50151 D10 -1.87304 0.00019 0.00000 0.00753 0.00783 -1.86521 D11 -3.02863 0.00091 0.00000 0.00039 -0.00100 -3.02963 D12 0.66811 0.00114 0.00000 -0.01422 -0.01488 0.65323 D13 -1.11163 0.00056 0.00000 0.00448 0.00392 -1.10771 D14 -0.11291 0.00025 0.00000 0.00229 0.00165 -0.11126 D15 -2.69936 0.00047 0.00000 -0.01231 -0.01223 -2.71159 D16 1.80409 -0.00010 0.00000 0.00638 0.00657 1.81066 D17 -0.25551 -0.00146 0.00000 0.02343 0.02386 -0.23165 D18 1.92978 -0.00021 0.00000 0.03384 0.03313 1.96291 D19 -2.27933 -0.00040 0.00000 0.03947 0.03486 -2.24447 D20 -2.85156 -0.00135 0.00000 0.00916 0.01009 -2.84148 D21 -0.66627 -0.00010 0.00000 0.01957 0.01935 -0.64692 D22 1.40780 -0.00029 0.00000 0.02520 0.02108 1.42888 D23 1.53261 -0.00241 0.00000 0.01983 0.01930 1.55191 D24 -2.56528 -0.00116 0.00000 0.03024 0.02857 -2.53671 D25 -0.49121 -0.00135 0.00000 0.03587 0.03030 -0.46091 D26 -3.01826 0.00125 0.00000 -0.02930 -0.03056 -3.04881 D27 -0.94757 0.00044 0.00000 -0.02641 -0.02668 -0.97425 D28 1.25582 0.00083 0.00000 -0.02401 -0.02434 1.23148 D29 -0.91118 0.00060 0.00000 -0.02669 -0.02806 -0.93923 D30 1.15952 -0.00021 0.00000 -0.02380 -0.02418 1.13533 D31 -2.92029 0.00018 0.00000 -0.02140 -0.02184 -2.94213 D32 1.15726 0.00046 0.00000 -0.03315 -0.03493 1.12233 D33 -3.05523 -0.00035 0.00000 -0.03026 -0.03105 -3.08628 D34 -0.85185 0.00004 0.00000 -0.02786 -0.02871 -0.88056 D35 -3.02683 0.00040 0.00000 0.02187 0.02181 -3.00503 D36 -0.98005 0.00029 0.00000 0.01834 0.01849 -0.96156 D37 1.10320 0.00021 0.00000 0.01027 0.00959 1.11279 D38 -0.57716 0.00001 0.00000 0.02042 0.02054 -0.55662 D39 1.46962 -0.00010 0.00000 0.01689 0.01723 1.48685 D40 -2.73031 -0.00018 0.00000 0.00882 0.00833 -2.72198 D41 1.37553 0.00102 0.00000 0.02275 0.02331 1.39884 D42 -2.86087 0.00091 0.00000 0.01922 0.02000 -2.84087 D43 -0.77762 0.00082 0.00000 0.01116 0.01110 -0.76652 D44 -2.80580 -0.00083 0.00000 -0.02229 -0.02313 -2.82893 D45 -0.73988 -0.00060 0.00000 -0.02485 -0.02568 -0.76556 D46 1.43031 -0.00041 0.00000 -0.02372 -0.02417 1.40614 D47 1.34943 -0.00032 0.00000 -0.02334 -0.02369 1.32575 D48 -2.86783 -0.00009 0.00000 -0.02591 -0.02624 -2.89407 D49 -0.69764 0.00010 0.00000 -0.02477 -0.02473 -0.72237 D50 -0.77392 -0.00054 0.00000 -0.02584 -0.02677 -0.80069 D51 1.29200 -0.00031 0.00000 -0.02840 -0.02932 1.26268 D52 -2.82099 -0.00012 0.00000 -0.02727 -0.02782 -2.84881 D53 -1.56963 0.00071 0.00000 0.01477 0.01674 -1.55289 D54 2.66306 0.00043 0.00000 0.01888 0.02128 2.68433 D55 0.55669 -0.00011 0.00000 0.01926 0.02162 0.57830 D56 -0.56384 0.00076 0.00000 -0.02120 -0.02087 -0.58471 D57 -2.76148 0.00074 0.00000 -0.02877 -0.02819 -2.78967 D58 1.47299 0.00044 0.00000 -0.04154 -0.03808 1.43492 D59 -2.72861 0.00082 0.00000 -0.02211 -0.02148 -2.75009 D60 1.35694 0.00080 0.00000 -0.02967 -0.02880 1.32814 D61 -0.69178 0.00051 0.00000 -0.04245 -0.03868 -0.73046 D62 1.48461 0.00063 0.00000 -0.02603 -0.02626 1.45834 D63 -0.71303 0.00062 0.00000 -0.03359 -0.03358 -0.74662 D64 -2.76175 0.00032 0.00000 -0.04637 -0.04347 -2.80522 D65 -0.46117 0.00018 0.00000 0.03271 0.02182 -0.43936 D66 1.12971 -0.00131 0.00000 -0.08552 -0.08614 1.04356 D67 -0.39865 0.00021 0.00000 -0.22382 -0.22482 -0.62346 D68 -2.47252 0.00073 0.00000 -0.20898 -0.21190 -2.68441 D69 1.72493 -0.00049 0.00000 -0.22127 -0.22320 1.50173 D70 2.75246 -0.00068 0.00000 0.24906 0.24247 2.99493 D71 1.17864 -0.00058 0.00000 0.16962 0.17238 1.35102 D72 2.52093 0.00037 0.00000 0.05296 0.05253 2.57346 D73 3.09149 0.00113 0.00000 0.06203 0.06142 -3.13027 D74 -1.66666 0.00061 0.00000 0.04968 0.05001 -1.61665 D75 -1.09610 0.00137 0.00000 0.05876 0.05890 -1.03720 D76 0.40129 -0.00039 0.00000 0.04830 0.04873 0.45002 D77 0.97186 0.00037 0.00000 0.05738 0.05762 1.02948 D78 -2.18327 0.00051 0.00000 0.11303 0.11308 -2.07019 D79 2.00470 0.00079 0.00000 0.11568 0.11479 2.11949 D80 -0.10602 0.00045 0.00000 0.11569 0.11594 0.00992 D81 2.07245 -0.00097 0.00000 -0.09457 -0.09486 1.97759 D82 -2.08997 -0.00076 0.00000 -0.09360 -0.09523 -2.18520 D83 -0.00642 -0.00083 0.00000 -0.09253 -0.09228 -0.09871 D84 -1.77377 -0.00230 0.00000 -0.09419 -0.09470 -1.86847 D85 2.58537 -0.00092 0.00000 -0.09979 -0.10058 2.48478 D86 0.17484 0.00001 0.00000 -0.09539 -0.09570 0.07914 D87 2.19933 0.00146 0.00000 0.02885 0.02835 2.22768 D88 0.11042 0.00064 0.00000 0.03443 0.03444 0.14486 D89 -2.20942 0.00068 0.00000 0.02558 0.02527 -2.18415 D90 -0.30285 -0.00095 0.00000 0.02643 0.02699 -0.27586 D91 1.85356 0.00085 0.00000 0.01474 0.01536 1.86892 D92 -2.19056 0.00020 0.00000 0.02641 0.02680 -2.16376 D93 -2.33334 -0.00198 0.00000 0.05002 0.05010 -2.28324 D94 -0.17693 -0.00019 0.00000 0.03833 0.03847 -0.13846 D95 2.06214 -0.00084 0.00000 0.05000 0.04991 2.11204 D96 1.62144 -0.00074 0.00000 0.04883 0.04889 1.67033 D97 -2.50533 0.00105 0.00000 0.03714 0.03726 -2.46807 D98 -0.26627 0.00040 0.00000 0.04882 0.04869 -0.21757 Item Value Threshold Converged? Maximum Force 0.006098 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.205388 0.001800 NO RMS Displacement 0.030603 0.001200 NO Predicted change in Energy= 1.490317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384662 0.105948 -0.050714 2 6 0 0.378688 1.472989 0.061206 3 6 0 -0.640133 2.078572 0.870681 4 6 0 -0.536515 -0.606602 0.790295 5 1 0 0.975504 -0.402163 -0.809502 6 1 0 0.979521 2.093138 -0.601311 7 1 0 -0.703191 3.165573 0.868213 8 1 0 -0.585991 -1.689587 0.688720 9 6 0 -0.567084 -0.051407 2.213550 10 1 0 -1.162982 -0.678112 2.884787 11 1 0 0.464987 -0.066615 2.591397 12 6 0 -1.088309 1.393008 2.162322 13 1 0 -0.808605 1.956267 3.059838 14 1 0 -2.175113 1.325398 2.125518 15 6 0 -4.227702 1.035257 0.924550 16 1 0 -5.217802 0.935872 0.452549 17 1 0 -4.351030 1.317833 1.985327 18 8 0 -3.478149 2.048154 0.251104 19 8 0 -3.508605 -0.180195 0.794488 20 6 0 -2.335879 1.461866 -0.288158 21 1 0 -2.068701 1.864906 -1.257892 22 6 0 -2.404715 0.029024 -0.049161 23 1 0 -2.387213 -0.666177 -0.883804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371628 0.000000 3 C 2.406330 1.435262 0.000000 4 C 1.436520 2.386182 2.688375 0.000000 5 H 1.087671 2.151863 3.404019 2.210734 0.000000 6 H 2.146146 1.088355 2.188665 3.394633 2.503975 7 H 3.374783 2.164847 1.088832 3.776660 4.285030 8 H 2.170915 3.365451 3.772938 1.088862 2.518013 9 C 2.461194 2.801937 2.519016 1.528016 3.411957 10 H 3.409856 3.869960 3.453882 2.187343 4.277504 11 H 2.648959 2.963055 2.963778 2.130390 3.455334 12 C 2.953591 2.563818 1.529443 2.487042 4.039022 13 H 3.810919 3.261137 2.199034 3.434117 4.870013 14 H 3.574282 3.287106 2.120861 2.863643 4.639526 15 C 4.805066 4.706995 3.736584 4.042102 5.669785 16 H 5.685916 5.635808 4.736628 4.940419 6.460661 17 H 5.295367 5.108478 3.948660 4.436449 6.256310 18 O 4.334116 3.904108 2.905019 3.998958 5.192683 19 O 3.994217 4.287395 3.651844 3.002525 4.767524 20 C 3.048973 2.736978 2.144479 2.946070 3.835578 21 H 3.251185 2.807727 2.572409 3.556827 3.822020 22 C 2.790438 3.137602 2.856660 2.144499 3.491407 23 H 2.995580 3.622054 3.696505 2.496244 3.373883 6 7 8 9 10 6 H 0.000000 7 H 2.478132 0.000000 8 H 4.292321 4.859890 0.000000 9 C 3.861930 3.489616 2.238102 0.000000 10 H 4.941966 4.364848 2.485701 1.094720 0.000000 11 H 3.888787 3.844612 2.712706 1.099168 1.763601 12 C 3.521899 2.228233 3.453436 1.536435 2.194783 13 H 4.076781 2.505346 4.354768 2.192097 2.663865 14 H 4.239899 2.670883 3.698626 2.118749 2.369589 15 C 5.528340 4.118690 4.554388 4.030196 4.021277 16 H 6.391925 5.052332 5.329398 5.070011 4.996227 17 H 5.975498 4.238965 4.990119 4.030528 3.867361 18 O 4.538663 3.054479 4.746240 4.090678 4.441713 19 O 5.221070 4.366915 3.291067 3.268466 3.181072 20 C 3.389462 2.627829 3.734709 3.417188 4.002845 21 H 3.126476 2.841949 4.315339 4.240050 4.944599 22 C 4.002311 3.684386 2.608802 2.916028 3.263433 23 H 4.362169 4.537378 2.600884 3.644778 3.962469 11 12 13 14 15 11 H 0.000000 12 C 2.174243 0.000000 13 H 2.435882 1.095916 0.000000 14 H 3.020740 1.089526 1.771523 0.000000 15 C 5.100375 3.393502 4.134966 2.395752 0.000000 16 H 6.154164 4.492772 5.223043 3.494068 1.101344 17 H 5.047577 3.268383 3.756455 2.180442 1.104674 18 O 5.049508 3.129425 3.876067 2.394516 1.428748 19 O 4.362478 3.194333 4.121442 2.411774 1.418217 20 C 4.298016 2.750641 3.712961 2.422870 2.287280 21 H 4.996737 3.589112 4.498776 3.427807 3.180041 22 C 3.900882 2.912736 3.990953 2.542151 2.298674 23 H 4.535586 3.899522 4.992146 3.614882 3.090699 16 17 18 19 20 16 H 0.000000 17 H 1.801831 0.000000 18 O 2.074643 2.074324 0.000000 19 O 2.069754 2.090901 2.293846 0.000000 20 C 3.021720 3.041433 1.392594 2.289928 0.000000 21 H 3.702100 4.003347 2.072967 3.235433 1.083610 22 C 2.997923 3.096500 2.306362 1.405022 1.454267 23 H 3.516338 4.003097 3.137793 2.076141 2.210428 21 22 23 21 H 0.000000 22 C 2.223601 0.000000 23 H 2.578327 1.086388 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103195 -0.039543 -0.994388 2 6 0 1.944163 1.146473 -0.323987 3 6 0 0.907295 1.227900 0.665079 4 6 0 1.318377 -1.147398 -0.525018 5 1 0 2.707040 -0.108967 -1.896376 6 1 0 2.431763 2.056215 -0.669142 7 1 0 0.718042 2.201183 1.115033 8 1 0 1.389903 -2.088615 -1.067801 9 6 0 1.300814 -1.237511 1.000237 10 1 0 0.819346 -2.156127 1.350590 11 1 0 2.346646 -1.274398 1.336459 12 6 0 0.612920 0.019345 1.554986 13 1 0 0.873525 0.193184 2.605175 14 1 0 -0.458998 -0.166133 1.494514 15 6 0 -2.526093 -0.196365 0.283797 16 1 0 -3.522077 -0.218609 -0.185756 17 1 0 -2.623612 -0.394799 1.366119 18 8 0 -1.937337 1.091217 0.091912 19 8 0 -1.678491 -1.146529 -0.340783 20 6 0 -0.765595 0.931628 -0.643527 21 1 0 -0.600309 1.729365 -1.358024 22 6 0 -0.654004 -0.468059 -1.022100 23 1 0 -0.601082 -0.748625 -2.070299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9753506 1.0081282 0.9420899 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.2131585568 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= 1.08D-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= 0.999587 0.028272 0.000933 0.005034 Ang= 3.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485039703 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0098 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 -0.000338551 0.000116358 0.000038067 2 6 0.000925265 0.001303783 0.000196202 3 6 -0.020369780 -0.007416995 -0.016228516 4 6 -0.021208464 0.008111635 -0.010485546 5 1 -0.000104323 -0.000049029 -0.000048976 6 1 0.000010592 -0.000012326 -0.000004775 7 1 -0.001346280 -0.000074256 -0.000505718 8 1 0.000128697 0.000000979 0.000145122 9 6 -0.001031805 -0.000508775 -0.001866533 10 1 -0.002504960 0.001595790 -0.000459449 11 1 -0.000317140 -0.000644269 0.000881185 12 6 -0.000878796 -0.006050628 -0.003233136 13 1 0.001689338 0.000599074 -0.000836650 14 1 0.000087984 0.007326816 0.010289848 15 6 0.000498665 0.002324009 -0.001331944 16 1 0.000123301 0.000640125 -0.000332700 17 1 0.001710364 -0.003791064 -0.004106990 18 8 0.001202673 -0.002742173 0.001855231 19 8 0.000163223 -0.000923927 0.002244813 20 6 0.018967848 0.006779039 0.014725556 21 1 0.000266185 0.000452114 0.000309892 22 6 0.022187874 -0.007007104 0.008659094 23 1 0.000138091 -0.000029173 0.000095924 ------------------------------------------------------------------- Cartesian Forces: Max 0.022187874 RMS 0.006471746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024138956 RMS 0.002682672 Search for a saddle point. Step number 49 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 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00093 0.00140 0.00266 0.00798 0.01292 Eigenvalues --- 0.01330 0.01390 0.01560 0.01810 0.01986 Eigenvalues --- 0.02064 0.02357 0.02437 0.02598 0.02811 Eigenvalues --- 0.02906 0.03386 0.03438 0.03826 0.04284 Eigenvalues --- 0.04547 0.04946 0.05121 0.05257 0.05298 Eigenvalues --- 0.05709 0.06129 0.06604 0.07817 0.08066 Eigenvalues --- 0.08850 0.09302 0.10474 0.11670 0.11789 Eigenvalues --- 0.12138 0.15080 0.16260 0.17246 0.17978 Eigenvalues --- 0.22283 0.23575 0.24543 0.26088 0.27297 Eigenvalues --- 0.29126 0.29362 0.30376 0.30937 0.31545 Eigenvalues --- 0.32823 0.33765 0.35160 0.35173 0.36028 Eigenvalues --- 0.36120 0.38808 0.38923 0.40426 0.40448 Eigenvalues --- 0.426031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D70 D69 D67 D68 D71 1 0.37977 -0.36182 -0.34377 -0.33772 0.26925 A32 R18 D80 D78 D79 1 0.20442 0.16346 0.13886 0.13657 0.12498 RFO step: Lambda0=8.257943140D-05 Lambda=-1.60130791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626107 RMS(Int)= 0.03157404 Iteration 2 RMS(Cart)= 0.00522912 RMS(Int)= 0.02005973 Iteration 3 RMS(Cart)= 0.00477984 RMS(Int)= 0.01040728 Iteration 4 RMS(Cart)= 0.00429465 RMS(Int)= 0.00339426 Iteration 5 RMS(Cart)= 0.00265480 RMS(Int)= 0.00137991 Iteration 6 RMS(Cart)= 0.00007351 RMS(Int)= 0.00135576 Iteration 7 RMS(Cart)= 0.00000214 RMS(Int)= 0.00135576 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135576 Iteration 1 RMS(Cart)= 0.00010789 RMS(Int)= 0.00006171 Iteration 2 RMS(Cart)= 0.00003626 RMS(Int)= 0.00006825 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00007298 Iteration 4 RMS(Cart)= 0.00000410 RMS(Int)= 0.00007479 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00007542 Iteration 6 RMS(Cart)= 0.00000046 RMS(Int)= 0.00007563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59200 -0.00098 0.00000 0.00321 0.00426 2.59626 R2 2.71463 -0.00005 0.00000 -0.00391 -0.00323 2.71140 R3 2.05540 0.00000 0.00000 0.00008 0.00008 2.05548 R4 2.71225 -0.00105 0.00000 -0.00330 -0.00310 2.70915 R5 2.05669 0.00000 0.00000 -0.00008 -0.00008 2.05661 R6 2.05759 0.00001 0.00000 0.00003 0.00003 2.05763 R7 2.89023 0.00121 0.00000 0.00078 -0.00007 2.89016 R8 4.05248 -0.02414 0.00000 0.00000 0.00000 4.05247 R9 2.05765 -0.00002 0.00000 0.00020 0.00020 2.05785 R10 2.88753 -0.00008 0.00000 -0.00414 -0.00476 2.88277 R11 4.05252 -0.02354 0.00000 0.00000 0.00000 4.05252 R12 2.06872 0.00034 0.00000 -0.01031 -0.01084 2.05789 R13 2.07713 0.00001 0.00000 0.00002 0.00002 2.07715 R14 2.90344 -0.00094 0.00000 0.00321 0.00330 2.90675 R15 7.30825 -0.00345 0.00000 -0.18126 -0.18222 7.12603 R16 2.07098 0.00005 0.00000 -0.00052 -0.00052 2.07046 R17 2.05891 -0.00336 0.00000 0.00557 0.00477 2.06367 R18 4.12044 -0.00250 0.00000 0.01266 0.01185 4.13229 R19 2.08124 -0.00002 0.00000 0.00106 0.00106 2.08230 R20 2.08753 -0.00161 0.00000 -0.00065 0.00136 2.08890 R21 2.69994 -0.00238 0.00000 -0.00756 -0.00797 2.69197 R22 2.68004 0.00160 0.00000 0.00615 0.00784 2.68788 R23 2.63162 -0.00071 0.00000 -0.00088 -0.00054 2.63108 R24 2.65511 0.00231 0.00000 0.00242 0.00438 2.65949 R25 2.04773 -0.00004 0.00000 -0.00019 -0.00019 2.04754 R26 2.74817 0.00161 0.00000 -0.00694 -0.00775 2.74042 R27 2.05298 -0.00005 0.00000 -0.00028 -0.00028 2.05270 A1 2.03063 0.00029 0.00000 0.00346 0.00345 2.03408 A2 2.12337 -0.00015 0.00000 -0.00190 -0.00196 2.12141 A3 2.12356 -0.00020 0.00000 -0.00245 -0.00244 2.12113 A4 2.05967 -0.00126 0.00000 -0.00208 -0.00280 2.05687 A5 2.11277 0.00049 0.00000 -0.00045 -0.00021 2.11256 A6 2.08838 0.00064 0.00000 0.00223 0.00257 2.09094 A7 2.04998 -0.00014 0.00000 0.00346 0.00377 2.05374 A8 2.08884 0.00047 0.00000 0.00056 0.00009 2.08893 A9 1.70642 -0.00100 0.00000 0.01344 0.01481 1.72122 A10 2.01799 -0.00039 0.00000 -0.00084 -0.00032 2.01767 A11 1.81324 0.00026 0.00000 -0.01287 -0.01380 1.79944 A12 1.66668 0.00092 0.00000 -0.00717 -0.00846 1.65823 A13 2.05768 -0.00034 0.00000 0.00035 0.00060 2.05828 A14 1.95834 0.00080 0.00000 0.01295 0.01291 1.97124 A15 1.75427 -0.00102 0.00000 0.00850 0.00947 1.76374 A16 2.03461 -0.00055 0.00000 -0.00578 -0.00611 2.02850 A17 1.79128 0.00036 0.00000 0.00102 0.00081 1.79208 A18 1.81263 0.00078 0.00000 -0.02028 -0.02101 1.79162 A19 1.95412 0.00067 0.00000 -0.00365 -0.00245 1.95167 A20 1.87169 0.00035 0.00000 0.00517 0.00584 1.87753 A21 1.89369 -0.00135 0.00000 0.00751 0.00607 1.89977 A22 1.86754 -0.00053 0.00000 -0.00195 -0.00294 1.86461 A23 1.95409 0.00033 0.00000 -0.01203 -0.01227 1.94182 A24 1.92091 0.00058 0.00000 0.00570 0.00646 1.92737 A25 1.58146 -0.00111 0.00000 0.05761 0.05845 1.63991 A26 1.92852 0.00035 0.00000 0.00715 0.00797 1.93649 A27 1.96759 -0.00042 0.00000 -0.00525 -0.00581 1.96178 A28 1.86668 -0.00115 0.00000 -0.01061 -0.01255 1.85413 A29 1.94904 0.00081 0.00000 -0.00154 -0.00099 1.94805 A30 1.85582 -0.00009 0.00000 -0.00229 -0.00539 1.85043 A31 1.89035 0.00043 0.00000 0.01245 0.01652 1.90688 A32 3.07552 -0.00067 0.00000 0.05414 0.05153 3.12705 A33 1.91161 -0.00057 0.00000 0.00472 0.00485 1.91647 A34 1.91091 0.00029 0.00000 0.00139 0.00128 1.91220 A35 1.91685 0.00041 0.00000 0.00157 0.00208 1.91893 A36 1.90694 0.00008 0.00000 -0.00593 -0.00575 1.90119 A37 1.94325 0.00060 0.00000 -0.00354 -0.00304 1.94021 A38 1.87376 -0.00080 0.00000 0.00171 0.00044 1.87420 A39 0.58121 0.00011 0.00000 0.03073 0.02883 0.61004 A40 1.57008 -0.00271 0.00000 -0.01597 -0.01702 1.55306 A41 1.52199 -0.00294 0.00000 -0.01998 -0.02428 1.49772 A42 1.89060 0.00221 0.00000 -0.00024 0.00004 1.89064 A43 1.90267 0.00009 0.00000 -0.00713 -0.00739 1.89528 A44 1.89471 0.00090 0.00000 -0.02209 -0.02274 1.87198 A45 1.75347 -0.00150 0.00000 -0.00347 -0.00329 1.75018 A46 1.80489 0.00154 0.00000 0.00324 0.00317 1.80806 A47 1.97381 -0.00038 0.00000 0.00618 0.00595 1.97976 A48 1.88845 -0.00054 0.00000 0.00276 0.00293 1.89138 A49 2.12375 0.00030 0.00000 0.00741 0.00759 2.13134 A50 1.98807 0.00170 0.00000 -0.02316 -0.02308 1.96499 A51 1.89139 0.00066 0.00000 0.00244 0.00253 1.89391 A52 1.66798 -0.00143 0.00000 0.00558 0.00580 1.67378 A53 1.85728 -0.00105 0.00000 0.00145 0.00092 1.85820 A54 1.95917 -0.00019 0.00000 0.00798 0.00847 1.96764 A55 2.09841 0.00063 0.00000 0.00265 0.00226 2.10066 D1 -0.12961 -0.00002 0.00000 0.00842 0.00804 -0.12157 D2 -3.04471 0.00053 0.00000 0.00962 0.00990 -3.03481 D3 2.90010 -0.00063 0.00000 -0.00060 -0.00117 2.89893 D4 -0.01501 -0.00007 0.00000 0.00061 0.00069 -0.01432 D5 3.09275 -0.00079 0.00000 -0.00396 -0.00410 3.08866 D6 -0.75198 -0.00110 0.00000 0.00356 0.00325 -0.74874 D7 1.16448 -0.00044 0.00000 -0.01072 -0.01135 1.15313 D8 0.06306 -0.00019 0.00000 0.00501 0.00508 0.06814 D9 2.50151 -0.00050 0.00000 0.01253 0.01242 2.51393 D10 -1.86521 0.00016 0.00000 -0.00174 -0.00218 -1.86739 D11 -3.02963 0.00072 0.00000 0.00971 0.01081 -3.01882 D12 0.65323 0.00096 0.00000 0.00369 0.00388 0.65711 D13 -1.10771 0.00037 0.00000 0.00385 0.00483 -1.10288 D14 -0.11126 0.00016 0.00000 0.00817 0.00862 -0.10264 D15 -2.71159 0.00040 0.00000 0.00215 0.00169 -2.70990 D16 1.81066 -0.00019 0.00000 0.00231 0.00263 1.81330 D17 -0.23165 -0.00141 0.00000 -0.03313 -0.03321 -0.26486 D18 1.96291 -0.00039 0.00000 -0.03356 -0.03273 1.93018 D19 -2.24447 -0.00085 0.00000 -0.02817 -0.02387 -2.26835 D20 -2.84148 -0.00125 0.00000 -0.04031 -0.04122 -2.88270 D21 -0.64692 -0.00022 0.00000 -0.04074 -0.04073 -0.68765 D22 1.42888 -0.00068 0.00000 -0.03535 -0.03188 1.39700 D23 1.55191 -0.00193 0.00000 -0.02158 -0.02095 1.53096 D24 -2.53671 -0.00090 0.00000 -0.02202 -0.02046 -2.55718 D25 -0.46091 -0.00136 0.00000 -0.01662 -0.01161 -0.47252 D26 -3.04881 0.00093 0.00000 -0.02154 -0.02148 -3.07030 D27 -0.97425 0.00012 0.00000 -0.02501 -0.02514 -0.99939 D28 1.23148 0.00043 0.00000 -0.01701 -0.01690 1.21458 D29 -0.93923 0.00049 0.00000 -0.01680 -0.01632 -0.95555 D30 1.13533 -0.00031 0.00000 -0.02026 -0.01997 1.11536 D31 -2.94213 -0.00001 0.00000 -0.01226 -0.01173 -2.95385 D32 1.12233 0.00044 0.00000 -0.02317 -0.02256 1.09978 D33 -3.08628 -0.00036 0.00000 -0.02663 -0.02622 -3.11250 D34 -0.88056 -0.00006 0.00000 -0.01863 -0.01797 -0.89853 D35 -3.00503 -0.00002 0.00000 -0.04755 -0.04776 -3.05279 D36 -0.96156 -0.00007 0.00000 -0.04878 -0.04912 -1.01068 D37 1.11279 0.00007 0.00000 -0.03513 -0.03482 1.07797 D38 -0.55662 -0.00025 0.00000 -0.03763 -0.03783 -0.59445 D39 1.48685 -0.00030 0.00000 -0.03885 -0.03919 1.44766 D40 -2.72198 -0.00015 0.00000 -0.02520 -0.02489 -2.74687 D41 1.39884 0.00044 0.00000 -0.05207 -0.05279 1.34605 D42 -2.84087 0.00038 0.00000 -0.05330 -0.05415 -2.89503 D43 -0.76652 0.00053 0.00000 -0.03964 -0.03985 -0.80637 D44 -2.82893 -0.00103 0.00000 0.00413 0.00522 -2.82371 D45 -0.76556 -0.00086 0.00000 -0.00663 -0.00592 -0.77147 D46 1.40614 -0.00061 0.00000 -0.00022 0.00023 1.40637 D47 1.32575 -0.00041 0.00000 0.00015 0.00063 1.32637 D48 -2.89407 -0.00024 0.00000 -0.01061 -0.01051 -2.90458 D49 -0.72237 0.00002 0.00000 -0.00420 -0.00436 -0.72673 D50 -0.80069 -0.00028 0.00000 0.01459 0.01560 -0.78509 D51 1.26268 -0.00011 0.00000 0.00383 0.00447 1.26715 D52 -2.84881 0.00015 0.00000 0.01024 0.01062 -2.83819 D53 -1.55289 0.00100 0.00000 -0.00617 -0.00795 -1.56084 D54 2.68433 0.00053 0.00000 -0.00922 -0.01188 2.67246 D55 0.57830 -0.00003 0.00000 -0.00782 -0.01070 0.56760 D56 -0.58471 0.00106 0.00000 0.04524 0.04485 -0.53986 D57 -2.78967 0.00073 0.00000 0.04782 0.04713 -2.74254 D58 1.43492 -0.00017 0.00000 0.03505 0.03102 1.46594 D59 -2.75009 0.00095 0.00000 0.05267 0.05194 -2.69815 D60 1.32814 0.00062 0.00000 0.05525 0.05421 1.38235 D61 -0.73046 -0.00028 0.00000 0.04247 0.03811 -0.69236 D62 1.45834 0.00102 0.00000 0.05903 0.05921 1.51755 D63 -0.74662 0.00069 0.00000 0.06161 0.06148 -0.68514 D64 -2.80522 -0.00021 0.00000 0.04884 0.04538 -2.75984 D65 -0.43936 -0.00008 0.00000 0.00859 0.01639 -0.42296 D66 1.04356 -0.00130 0.00000 0.00059 0.00200 1.04556 D67 -0.62346 0.00041 0.00000 0.21649 0.21731 -0.40615 D68 -2.68441 0.00062 0.00000 0.21462 0.21692 -2.46750 D69 1.50173 -0.00051 0.00000 0.21110 0.21230 1.71403 D70 2.99493 -0.00055 0.00000 -0.23084 -0.22678 2.76816 D71 1.35102 -0.00008 0.00000 -0.22729 -0.22743 1.12359 D72 2.57346 0.00049 0.00000 0.00199 0.00273 2.57619 D73 -3.13027 0.00063 0.00000 0.03278 0.03152 -3.09875 D74 -1.61665 0.00055 0.00000 0.00293 0.00372 -1.61293 D75 -1.03720 0.00068 0.00000 0.03373 0.03251 -1.00468 D76 0.45002 -0.00003 0.00000 -0.00086 -0.00117 0.44885 D77 1.02948 0.00010 0.00000 0.02993 0.02762 1.05709 D78 -2.07019 0.00059 0.00000 0.05252 0.05256 -2.01763 D79 2.11949 0.00107 0.00000 0.04952 0.04936 2.16885 D80 0.00992 0.00078 0.00000 0.05617 0.05603 0.06595 D81 1.97759 -0.00088 0.00000 -0.04450 -0.04455 1.93304 D82 -2.18520 -0.00092 0.00000 -0.03982 -0.03903 -2.22423 D83 -0.09871 -0.00098 0.00000 -0.04805 -0.04751 -0.14622 D84 -1.86847 -0.00225 0.00000 -0.03679 -0.03671 -1.90518 D85 2.48478 -0.00076 0.00000 -0.02298 -0.02264 2.46214 D86 0.07914 -0.00028 0.00000 -0.04242 -0.04260 0.03654 D87 2.22768 0.00181 0.00000 0.01249 0.01184 2.23952 D88 0.14486 0.00071 0.00000 0.02208 0.02142 0.16628 D89 -2.18415 0.00091 0.00000 0.01097 0.01077 -2.17338 D90 -0.27586 -0.00043 0.00000 0.01558 0.01541 -0.26045 D91 1.86892 0.00136 0.00000 -0.00989 -0.01017 1.85875 D92 -2.16376 0.00058 0.00000 0.00526 0.00492 -2.15885 D93 -2.28324 -0.00195 0.00000 0.03790 0.03843 -2.24481 D94 -0.13846 -0.00017 0.00000 0.01243 0.01284 -0.12561 D95 2.11204 -0.00094 0.00000 0.02757 0.02793 2.13997 D96 1.67033 -0.00104 0.00000 0.01730 0.01744 1.68777 D97 -2.46807 0.00075 0.00000 -0.00817 -0.00814 -2.47622 D98 -0.21757 -0.00002 0.00000 0.00698 0.00694 -0.21063 Item Value Threshold Converged? Maximum Force 0.002487 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.143415 0.001800 NO RMS Displacement 0.023268 0.001200 NO Predicted change in Energy=-9.469143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398932 0.107669 -0.047152 2 6 0 0.390271 1.477713 0.055101 3 6 0 -0.633758 2.083128 0.855167 4 6 0 -0.529639 -0.603245 0.784138 5 1 0 0.994160 -0.403018 -0.800828 6 1 0 0.992107 2.093922 -0.610105 7 1 0 -0.710706 3.169161 0.840938 8 1 0 -0.577338 -1.686619 0.684753 9 6 0 -0.597444 -0.053058 2.205348 10 1 0 -1.238874 -0.658781 2.843751 11 1 0 0.415007 -0.105237 2.630097 12 6 0 -1.082341 1.405681 2.150900 13 1 0 -0.777829 1.965740 3.041985 14 1 0 -2.172635 1.359545 2.109667 15 6 0 -4.216432 1.020367 0.944124 16 1 0 -5.197482 0.920864 0.452354 17 1 0 -4.355861 1.291494 2.006645 18 8 0 -3.462239 2.043656 0.301191 19 8 0 -3.483900 -0.192039 0.815335 20 6 0 -2.341209 1.459915 -0.282813 21 1 0 -2.092012 1.878881 -1.250472 22 6 0 -2.399525 0.029093 -0.054052 23 1 0 -2.385610 -0.661884 -0.892069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373881 0.000000 3 C 2.404800 1.433620 0.000000 4 C 1.434812 2.389166 2.689328 0.000000 5 H 1.087716 2.152776 3.401964 2.207753 0.000000 6 H 2.148016 1.088310 2.188738 3.396223 2.504214 7 H 3.375312 2.165799 1.088849 3.777176 4.285140 8 H 2.169852 3.368342 3.774019 1.088968 2.514794 9 C 2.468269 2.818227 2.527370 1.525497 3.419469 10 H 3.409864 3.872375 3.440741 2.179015 4.281917 11 H 2.685749 3.022738 3.006530 2.132589 3.492182 12 C 2.951345 2.562449 1.529407 2.491847 4.036824 13 H 3.792091 3.244087 2.194700 3.429162 4.849553 14 H 3.582181 3.286897 2.113170 2.882535 4.648247 15 C 4.808038 4.713940 3.738038 4.031644 5.676368 16 H 5.677204 5.629465 4.726595 4.921560 6.454422 17 H 5.312964 5.135072 3.975757 4.441231 6.275030 18 O 4.333363 3.901626 2.882491 3.979883 5.201938 19 O 3.988746 4.286633 3.647092 2.982905 4.765450 20 C 3.064715 2.752359 2.144477 2.945641 3.855327 21 H 3.284809 2.833228 2.569424 3.569538 3.864415 22 C 2.799568 3.145373 2.857214 2.144502 3.501641 23 H 3.009946 3.630499 3.695526 2.501547 3.390897 6 7 8 9 10 6 H 0.000000 7 H 2.482184 0.000000 8 H 4.293286 4.860122 0.000000 9 C 3.881104 3.501020 2.231845 0.000000 10 H 4.948108 4.352398 2.480999 1.088986 0.000000 11 H 3.958314 3.897436 2.696272 1.099178 1.757095 12 C 3.521386 2.227998 3.459326 1.538184 2.183243 13 H 4.060402 2.509449 4.351605 2.192726 2.672072 14 H 4.236987 2.649834 3.722159 2.117978 2.341886 15 C 5.540489 4.113159 4.542912 3.979950 3.910751 16 H 6.388732 5.033588 5.310246 5.018153 4.887191 17 H 6.007665 4.262824 4.989368 3.996624 3.770932 18 O 4.546888 3.021428 4.731250 4.028532 4.325636 19 O 5.224187 4.357629 3.270921 3.206724 3.061448 20 C 3.408823 2.615889 3.734716 3.394222 3.934389 21 H 3.157230 2.819011 4.330373 4.231881 4.891855 22 C 4.009473 3.676023 2.609572 2.891216 3.196490 23 H 4.368403 4.526094 2.608888 3.627974 3.907860 11 12 13 14 15 11 H 0.000000 12 C 2.180494 0.000000 13 H 2.425171 1.095639 0.000000 14 H 3.018663 1.092049 1.783864 0.000000 15 C 5.055662 3.380429 4.137479 2.377107 0.000000 16 H 6.107003 4.478225 5.227934 3.476900 1.101907 17 H 5.010064 3.278687 3.785347 2.186715 1.105396 18 O 5.007453 3.080966 3.837196 2.324150 1.424531 19 O 4.301438 3.178668 4.115434 2.408760 1.422364 20 C 4.304820 2.740556 3.708678 2.400511 2.283646 21 H 5.027991 3.579482 4.489967 3.400992 3.172769 22 C 3.891567 2.914066 3.995740 2.550150 2.297853 23 H 4.534200 3.902948 4.996614 3.625184 3.090871 16 17 18 19 20 16 H 0.000000 17 H 1.805966 0.000000 18 O 2.072337 2.067094 0.000000 19 O 2.075253 2.092942 2.294155 0.000000 20 C 2.998224 3.054309 1.392309 2.289241 0.000000 21 H 3.668973 4.009844 2.076616 3.239387 1.083511 22 C 2.979978 3.109241 2.305217 1.407339 1.450167 23 H 3.495596 4.012495 3.146895 2.083801 2.207985 21 22 23 21 H 0.000000 22 C 2.224343 0.000000 23 H 2.582662 1.086239 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122420 -0.083217 -0.968881 2 6 0 1.966192 1.126481 -0.336606 3 6 0 0.913815 1.246217 0.629538 4 6 0 1.311788 -1.166153 -0.490540 5 1 0 2.740313 -0.184913 -1.858258 6 1 0 2.469393 2.019698 -0.701807 7 1 0 0.716617 2.234180 1.042616 8 1 0 1.380425 -2.121887 -1.007951 9 6 0 1.239634 -1.227536 1.032012 10 1 0 0.694896 -2.105345 1.376401 11 1 0 2.267608 -1.322486 1.409434 12 6 0 0.594469 0.068539 1.551589 13 1 0 0.870038 0.267117 2.593248 14 1 0 -0.484790 -0.085346 1.487634 15 6 0 -2.522874 -0.178988 0.267764 16 1 0 -3.505519 -0.192619 -0.230657 17 1 0 -2.649420 -0.363277 1.350319 18 8 0 -1.912558 1.095009 0.084098 19 8 0 -1.666289 -1.149497 -0.321721 20 6 0 -0.757724 0.921959 -0.674147 21 1 0 -0.594820 1.712009 -1.397527 22 6 0 -0.648218 -0.480505 -1.026407 23 1 0 -0.590981 -0.781996 -2.068398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9769687 1.0155206 0.9465631 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 653.0599594171 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.011651 0.004238 0.004261 Ang= 1.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486102457 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0097 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 -0.000326276 0.001236913 0.000415884 2 6 0.000142721 -0.000051900 0.000072734 3 6 -0.019310808 -0.007914604 -0.015076898 4 6 -0.021237412 0.007542106 -0.010421807 5 1 -0.000056456 -0.000044721 0.000034548 6 1 0.000043784 -0.000040319 -0.000012935 7 1 -0.000853128 -0.000058396 -0.000151882 8 1 0.000146479 -0.000004846 -0.000193089 9 6 0.001635999 0.002060308 -0.002897539 10 1 -0.004187637 -0.001046025 0.001486680 11 1 0.000049753 -0.000248824 0.000258959 12 6 -0.002170590 -0.005989787 -0.005417491 13 1 0.000314388 0.000469124 -0.000495492 14 1 0.002180592 0.008554605 0.012152771 15 6 0.000409978 0.000112778 0.000173120 16 1 0.000121890 0.000257699 -0.000034774 17 1 0.001268588 -0.004426128 -0.004819156 18 8 0.001457648 -0.001456227 0.000089748 19 8 -0.000472870 0.001029976 0.001219069 20 6 0.020081592 0.007733600 0.014023749 21 1 -0.000044626 0.000187169 0.000116355 22 6 0.021002716 -0.007635658 0.009242604 23 1 -0.000196325 -0.000266844 0.000234843 ------------------------------------------------------------------- Cartesian Forces: Max 0.021237412 RMS 0.006495271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023736178 RMS 0.002618598 Search for a saddle point. Step number 50 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 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00181 0.00210 0.00314 0.00707 0.01297 Eigenvalues --- 0.01329 0.01389 0.01563 0.01795 0.01978 Eigenvalues --- 0.02198 0.02412 0.02438 0.02606 0.02889 Eigenvalues --- 0.02956 0.03400 0.03460 0.03877 0.04297 Eigenvalues --- 0.04562 0.04951 0.05130 0.05269 0.05309 Eigenvalues --- 0.05727 0.06138 0.06609 0.07837 0.08096 Eigenvalues --- 0.08858 0.09323 0.10548 0.11689 0.11834 Eigenvalues --- 0.12160 0.15112 0.16279 0.17262 0.18118 Eigenvalues --- 0.22448 0.23644 0.24559 0.26204 0.27482 Eigenvalues --- 0.29180 0.29390 0.30385 0.30951 0.31574 Eigenvalues --- 0.32872 0.33785 0.35161 0.35173 0.36028 Eigenvalues --- 0.36121 0.38809 0.38924 0.40440 0.40472 Eigenvalues --- 0.426281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D70 D69 D67 D68 D71 1 0.40179 -0.36490 -0.34732 -0.34078 0.28106 A32 D66 R18 D75 D80 1 0.20671 -0.11302 0.11262 0.11241 0.11177 RFO step: Lambda0=3.003621513D-04 Lambda=-5.54120452D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266853 RMS(Int)= 0.03020743 Iteration 2 RMS(Cart)= 0.00068590 RMS(Int)= 0.02926926 Iteration 3 RMS(Cart)= 0.00010689 RMS(Int)= 0.02913340 Iteration 4 RMS(Cart)= 0.00010575 RMS(Int)= 0.02899887 Iteration 5 RMS(Cart)= 0.00010463 RMS(Int)= 0.02886564 Iteration 6 RMS(Cart)= 0.00010352 RMS(Int)= 0.02873368 New curvilinear step failed, DQL= 7.01D+00 SP=-1.15D-01. ITry= 1 IFail=1 DXMaxC= 2.46D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00240168 RMS(Int)= 0.02735086 Iteration 2 RMS(Cart)= 0.00056619 RMS(Int)= 0.02659074 Iteration 3 RMS(Cart)= 0.00053153 RMS(Int)= 0.02586763 Iteration 4 RMS(Cart)= 0.00028727 RMS(Int)= 0.02548721 Iteration 5 RMS(Cart)= 0.00007706 RMS(Int)= 0.02538883 Iteration 6 RMS(Cart)= 0.00007638 RMS(Int)= 0.02529124 New curvilinear step failed, DQL= 7.01D+00 SP=-1.21D-01. ITry= 2 IFail=1 DXMaxC= 2.57D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00213483 RMS(Int)= 0.02443300 Iteration 2 RMS(Cart)= 0.00045356 RMS(Int)= 0.02383172 Iteration 3 RMS(Cart)= 0.00042949 RMS(Int)= 0.02325956 Iteration 4 RMS(Cart)= 0.00040714 RMS(Int)= 0.02271308 Iteration 5 RMS(Cart)= 0.00038624 RMS(Int)= 0.02218822 Iteration 6 RMS(Cart)= 0.00005569 RMS(Int)= 0.02211708 Iteration 7 RMS(Cart)= 0.00005530 RMS(Int)= 0.02204641 Iteration 8 RMS(Cart)= 0.00005490 RMS(Int)= 0.02197622 Iteration 9 RMS(Cart)= 0.00005451 RMS(Int)= 0.02190648 Iteration 10 RMS(Cart)= 0.00005412 RMS(Int)= 0.02183721 Iteration 11 RMS(Cart)= 0.00005373 RMS(Int)= 0.02176837 New curvilinear step failed, DQL= 7.01D+00 SP=-1.28D-01. ITry= 3 IFail=1 DXMaxC= 2.70D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00186797 RMS(Int)= 0.02146818 Iteration 2 RMS(Cart)= 0.00035076 RMS(Int)= 0.02100719 Iteration 3 RMS(Cart)= 0.00033480 RMS(Int)= 0.02056646 Iteration 4 RMS(Cart)= 0.00031986 RMS(Int)= 0.02014445 Iteration 5 RMS(Cart)= 0.00030588 RMS(Int)= 0.01973965 Iteration 6 RMS(Cart)= 0.00029274 RMS(Int)= 0.01935056 Iteration 7 RMS(Cart)= 0.00028035 RMS(Int)= 0.01897558 Iteration 8 RMS(Cart)= 0.00015249 RMS(Int)= 0.01877572 Iteration 9 RMS(Cart)= 0.00014908 RMS(Int)= 0.01857959 Iteration 10 RMS(Cart)= 0.00003705 RMS(Int)= 0.01853215 Iteration 11 RMS(Cart)= 0.00003684 RMS(Int)= 0.01848496 Iteration 12 RMS(Cart)= 0.00003663 RMS(Int)= 0.01843802 Iteration 13 RMS(Cart)= 0.00003643 RMS(Int)= 0.01839133 Iteration 14 RMS(Cart)= 0.00003622 RMS(Int)= 0.01834488 Iteration 15 RMS(Cart)= 0.00003602 RMS(Int)= 0.01829866 New curvilinear step failed, DQL= 7.01D+00 SP=-1.34D-01. ITry= 4 IFail=1 DXMaxC= 2.79D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00160112 RMS(Int)= 0.01846665 Iteration 2 RMS(Cart)= 0.00025961 RMS(Int)= 0.01812747 Iteration 3 RMS(Cart)= 0.00024962 RMS(Int)= 0.01780122 Iteration 4 RMS(Cart)= 0.00024019 RMS(Int)= 0.01748712 Iteration 5 RMS(Cart)= 0.00023131 RMS(Int)= 0.01718443 Iteration 6 RMS(Cart)= 0.00022290 RMS(Int)= 0.01689247 Iteration 7 RMS(Cart)= 0.00021495 RMS(Int)= 0.01661062 Iteration 8 RMS(Cart)= 0.00020741 RMS(Int)= 0.01633826 Iteration 9 RMS(Cart)= 0.00020025 RMS(Int)= 0.01607481 Iteration 10 RMS(Cart)= 0.00019344 RMS(Int)= 0.01581971 Iteration 11 RMS(Cart)= 0.00018694 RMS(Int)= 0.01557238 Iteration 12 RMS(Cart)= 0.00018074 RMS(Int)= 0.01533220 Iteration 13 RMS(Cart)= 0.00009857 RMS(Int)= 0.01520343 Iteration 14 RMS(Cart)= 0.00009684 RMS(Int)= 0.01507664 Iteration 15 RMS(Cart)= 0.00002307 RMS(Int)= 0.01504707 Iteration 16 RMS(Cart)= 0.00002298 RMS(Int)= 0.01501762 Iteration 17 RMS(Cart)= 0.00002288 RMS(Int)= 0.01498829 Iteration 18 RMS(Cart)= 0.00002278 RMS(Int)= 0.01495907 Iteration 19 RMS(Cart)= 0.00002268 RMS(Int)= 0.01492998 Iteration 20 RMS(Cart)= 0.00002259 RMS(Int)= 0.01490100 Iteration 21 RMS(Cart)= 0.00002249 RMS(Int)= 0.01487213 Iteration 22 RMS(Cart)= 0.00002240 RMS(Int)= 0.01484339 Iteration 23 RMS(Cart)= 0.00002231 RMS(Int)= 0.01481475 Iteration 24 RMS(Cart)= 0.00002221 RMS(Int)= 0.01478623 New curvilinear step failed, DQL= 7.02D+00 SP=-1.39D-01. ITry= 5 IFail=1 DXMaxC= 2.87D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00133427 RMS(Int)= 0.01543589 Iteration 2 RMS(Cart)= 0.00018127 RMS(Int)= 0.01519999 Iteration 3 RMS(Cart)= 0.00017552 RMS(Int)= 0.01497158 Iteration 4 RMS(Cart)= 0.00017004 RMS(Int)= 0.01475029 Iteration 5 RMS(Cart)= 0.00016482 RMS(Int)= 0.01453578 Iteration 6 RMS(Cart)= 0.00015985 RMS(Int)= 0.01432773 Iteration 7 RMS(Cart)= 0.00015510 RMS(Int)= 0.01412583 Iteration 8 RMS(Cart)= 0.00015057 RMS(Int)= 0.01392981 Iteration 9 RMS(Cart)= 0.00014623 RMS(Int)= 0.01373939 Iteration 10 RMS(Cart)= 0.00014208 RMS(Int)= 0.01355432 Iteration 11 RMS(Cart)= 0.00013811 RMS(Int)= 0.01337438 Iteration 12 RMS(Cart)= 0.00013431 RMS(Int)= 0.01319932 Iteration 13 RMS(Cart)= 0.00013066 RMS(Int)= 0.01302895 Iteration 14 RMS(Cart)= 0.00012716 RMS(Int)= 0.01286305 Iteration 15 RMS(Cart)= 0.00012380 RMS(Int)= 0.01270144 Iteration 16 RMS(Cart)= 0.00012056 RMS(Int)= 0.01254392 Iteration 17 RMS(Cart)= 0.00011745 RMS(Int)= 0.01239033 Iteration 18 RMS(Cart)= 0.00011446 RMS(Int)= 0.01224049 Iteration 19 RMS(Cart)= 0.00011157 RMS(Int)= 0.01209423 Iteration 20 RMS(Cart)= 0.00010879 RMS(Int)= 0.01195138 Iteration 21 RMS(Cart)= 0.00010610 RMS(Int)= 0.01181177 Iteration 22 RMS(Cart)= 0.00010351 RMS(Int)= 0.01167521 Iteration 23 RMS(Cart)= 0.00010099 RMS(Int)= 0.01154152 Iteration 24 RMS(Cart)= 0.00005521 RMS(Int)= 0.01146950 Iteration 25 RMS(Cart)= 0.00005450 RMS(Int)= 0.01139830 Iteration 26 RMS(Cart)= 0.00001239 RMS(Int)= 0.01138239 Iteration 27 RMS(Cart)= 0.00001236 RMS(Int)= 0.01136653 Iteration 28 RMS(Cart)= 0.00001232 RMS(Int)= 0.01135072 Iteration 29 RMS(Cart)= 0.00001228 RMS(Int)= 0.01133495 Iteration 30 RMS(Cart)= 0.00001225 RMS(Int)= 0.01131922 Iteration 31 RMS(Cart)= 0.00001221 RMS(Int)= 0.01130355 Iteration 32 RMS(Cart)= 0.00001217 RMS(Int)= 0.01128791 Iteration 33 RMS(Cart)= 0.00001214 RMS(Int)= 0.01127232 Iteration 34 RMS(Cart)= 0.00001210 RMS(Int)= 0.01125677 Iteration 35 RMS(Cart)= 0.00001207 RMS(Int)= 0.01124127 Iteration 36 RMS(Cart)= 0.00001203 RMS(Int)= 0.01122581 New curvilinear step failed, DQL= 7.02D+00 SP=-1.45D-01. ITry= 6 IFail=1 DXMaxC= 2.97D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00106741 RMS(Int)= 0.01238151 Iteration 2 RMS(Cart)= 0.00011653 RMS(Int)= 0.01223023 Iteration 3 RMS(Cart)= 0.00011359 RMS(Int)= 0.01208277 Iteration 4 RMS(Cart)= 0.00011077 RMS(Int)= 0.01193899 Iteration 5 RMS(Cart)= 0.00010805 RMS(Int)= 0.01179875 Iteration 6 RMS(Cart)= 0.00010543 RMS(Int)= 0.01166192 Iteration 7 RMS(Cart)= 0.00010291 RMS(Int)= 0.01152836 Iteration 8 RMS(Cart)= 0.00010049 RMS(Int)= 0.01139796 Iteration 9 RMS(Cart)= 0.00009815 RMS(Int)= 0.01127061 Iteration 10 RMS(Cart)= 0.00009589 RMS(Int)= 0.01114619 Iteration 11 RMS(Cart)= 0.00009371 RMS(Int)= 0.01102460 Iteration 12 RMS(Cart)= 0.00009161 RMS(Int)= 0.01090574 Iteration 13 RMS(Cart)= 0.00008958 RMS(Int)= 0.01078952 Iteration 14 RMS(Cart)= 0.00008762 RMS(Int)= 0.01067585 Iteration 15 RMS(Cart)= 0.00008572 RMS(Int)= 0.01056464 Iteration 16 RMS(Cart)= 0.00008389 RMS(Int)= 0.01045582 Iteration 17 RMS(Cart)= 0.00008211 RMS(Int)= 0.01034930 Iteration 18 RMS(Cart)= 0.00008039 RMS(Int)= 0.01024500 Iteration 19 RMS(Cart)= 0.00007873 RMS(Int)= 0.01014286 Iteration 20 RMS(Cart)= 0.00007712 RMS(Int)= 0.01004281 Iteration 21 RMS(Cart)= 0.00007556 RMS(Int)= 0.00994479 Iteration 22 RMS(Cart)= 0.00007404 RMS(Int)= 0.00984872 Iteration 23 RMS(Cart)= 0.00007258 RMS(Int)= 0.00975455 Iteration 24 RMS(Cart)= 0.00007115 RMS(Int)= 0.00966223 Iteration 25 RMS(Cart)= 0.00006977 RMS(Int)= 0.00957169 Iteration 26 RMS(Cart)= 0.00006843 RMS(Int)= 0.00948288 Iteration 27 RMS(Cart)= 0.00006713 RMS(Int)= 0.00939576 Iteration 28 RMS(Cart)= 0.00006586 RMS(Int)= 0.00931027 Iteration 29 RMS(Cart)= 0.00006463 RMS(Int)= 0.00922637 Iteration 30 RMS(Cart)= 0.00006344 RMS(Int)= 0.00914400 Iteration 31 RMS(Cart)= 0.00006227 RMS(Int)= 0.00906313 Iteration 32 RMS(Cart)= 0.00006114 RMS(Int)= 0.00898371 Iteration 33 RMS(Cart)= 0.00006004 RMS(Int)= 0.00890570 Iteration 34 RMS(Cart)= 0.00005897 RMS(Int)= 0.00882907 Iteration 35 RMS(Cart)= 0.00005793 RMS(Int)= 0.00875377 Iteration 36 RMS(Cart)= 0.00005692 RMS(Int)= 0.00867976 Iteration 37 RMS(Cart)= 0.00005593 RMS(Int)= 0.00860701 Iteration 38 RMS(Cart)= 0.00005497 RMS(Int)= 0.00853549 Iteration 39 RMS(Cart)= 0.00005403 RMS(Int)= 0.00846516 Iteration 40 RMS(Cart)= 0.00005311 RMS(Int)= 0.00839599 Iteration 41 RMS(Cart)= 0.00005222 RMS(Int)= 0.00832794 Iteration 42 RMS(Cart)= 0.00005134 RMS(Int)= 0.00826098 Iteration 43 RMS(Cart)= 0.00005049 RMS(Int)= 0.00819508 Iteration 44 RMS(Cart)= 0.00004966 RMS(Int)= 0.00813020 Iteration 45 RMS(Cart)= 0.00004885 RMS(Int)= 0.00806633 Iteration 46 RMS(Cart)= 0.00004806 RMS(Int)= 0.00800341 Iteration 47 RMS(Cart)= 0.00004728 RMS(Int)= 0.00794141 Iteration 48 RMS(Cart)= 0.00002589 RMS(Int)= 0.00790780 Iteration 49 RMS(Cart)= 0.00002567 RMS(Int)= 0.00787445 Iteration 50 RMS(Cart)= 0.00002545 RMS(Int)= 0.00784138 Iteration 51 RMS(Cart)= 0.00002523 RMS(Int)= 0.00780856 Iteration 52 RMS(Cart)= 0.00000547 RMS(Int)= 0.00780153 Iteration 53 RMS(Cart)= 0.00000546 RMS(Int)= 0.00779452 Iteration 54 RMS(Cart)= 0.00000545 RMS(Int)= 0.00778752 Iteration 55 RMS(Cart)= 0.00000544 RMS(Int)= 0.00778053 Iteration 56 RMS(Cart)= 0.00000543 RMS(Int)= 0.00777356 Iteration 57 RMS(Cart)= 0.00000542 RMS(Int)= 0.00776659 Iteration 58 RMS(Cart)= 0.00000541 RMS(Int)= 0.00775964 Iteration 59 RMS(Cart)= 0.00000540 RMS(Int)= 0.00775271 Iteration 60 RMS(Cart)= 0.00000539 RMS(Int)= 0.00774578 Iteration 61 RMS(Cart)= 0.00000538 RMS(Int)= 0.00773887 Iteration 62 RMS(Cart)= 0.00000537 RMS(Int)= 0.00773197 Iteration 63 RMS(Cart)= 0.00000536 RMS(Int)= 0.00772509 Iteration 64 RMS(Cart)= 0.00000535 RMS(Int)= 0.00771821 Iteration 65 RMS(Cart)= 0.00000534 RMS(Int)= 0.00771135 Iteration 66 RMS(Cart)= 0.00000533 RMS(Int)= 0.00770450 Iteration 67 RMS(Cart)= 0.00000532 RMS(Int)= 0.00769767 Iteration 68 RMS(Cart)= 0.00000531 RMS(Int)= 0.00769084 Iteration 69 RMS(Cart)= 0.00000530 RMS(Int)= 0.00768403 Iteration 70 RMS(Cart)= 0.00000529 RMS(Int)= 0.00767723 Iteration 71 RMS(Cart)= 0.00000528 RMS(Int)= 0.00767044 New curvilinear step failed, DQL= 7.02D+00 SP=-1.51D-01. ITry= 7 IFail=1 DXMaxC= 3.06D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00080056 RMS(Int)= 0.00930777 Iteration 2 RMS(Cart)= 0.00006591 RMS(Int)= 0.00922229 Iteration 3 RMS(Cart)= 0.00006467 RMS(Int)= 0.00913844 Iteration 4 RMS(Cart)= 0.00006346 RMS(Int)= 0.00905615 Iteration 5 RMS(Cart)= 0.00006228 RMS(Int)= 0.00897540 Iteration 6 RMS(Cart)= 0.00006114 RMS(Int)= 0.00889613 Iteration 7 RMS(Cart)= 0.00006003 RMS(Int)= 0.00881831 Iteration 8 RMS(Cart)= 0.00005896 RMS(Int)= 0.00874189 Iteration 9 RMS(Cart)= 0.00005791 RMS(Int)= 0.00866683 Iteration 10 RMS(Cart)= 0.00005689 RMS(Int)= 0.00859310 Iteration 11 RMS(Cart)= 0.00005589 RMS(Int)= 0.00852066 Iteration 12 RMS(Cart)= 0.00005493 RMS(Int)= 0.00844948 Iteration 13 RMS(Cart)= 0.00005399 RMS(Int)= 0.00837952 Iteration 14 RMS(Cart)= 0.00005307 RMS(Int)= 0.00831075 Iteration 15 RMS(Cart)= 0.00005218 RMS(Int)= 0.00824314 Iteration 16 RMS(Cart)= 0.00005131 RMS(Int)= 0.00817666 Iteration 17 RMS(Cart)= 0.00005046 RMS(Int)= 0.00811128 Iteration 18 RMS(Cart)= 0.00004964 RMS(Int)= 0.00804698 Iteration 19 RMS(Cart)= 0.00004883 RMS(Int)= 0.00798372 Iteration 20 RMS(Cart)= 0.00004804 RMS(Int)= 0.00792148 Iteration 21 RMS(Cart)= 0.00004728 RMS(Int)= 0.00786024 Iteration 22 RMS(Cart)= 0.00004653 RMS(Int)= 0.00779997 Iteration 23 RMS(Cart)= 0.00004580 RMS(Int)= 0.00774064 Iteration 24 RMS(Cart)= 0.00004509 RMS(Int)= 0.00768225 Iteration 25 RMS(Cart)= 0.00004439 RMS(Int)= 0.00762475 Iteration 26 RMS(Cart)= 0.00004372 RMS(Int)= 0.00756813 Iteration 27 RMS(Cart)= 0.00004305 RMS(Int)= 0.00751238 Iteration 28 RMS(Cart)= 0.00004241 RMS(Int)= 0.00745747 Iteration 29 RMS(Cart)= 0.00004177 RMS(Int)= 0.00740338 Iteration 30 RMS(Cart)= 0.00004115 RMS(Int)= 0.00735009 Iteration 31 RMS(Cart)= 0.00004055 RMS(Int)= 0.00729758 Iteration 32 RMS(Cart)= 0.00003996 RMS(Int)= 0.00724585 Iteration 33 RMS(Cart)= 0.00003938 RMS(Int)= 0.00719486 Iteration 34 RMS(Cart)= 0.00003882 RMS(Int)= 0.00714461 Iteration 35 RMS(Cart)= 0.00003826 RMS(Int)= 0.00709507 Iteration 36 RMS(Cart)= 0.00003772 RMS(Int)= 0.00704624 Iteration 37 RMS(Cart)= 0.00003719 RMS(Int)= 0.00699809 Iteration 38 RMS(Cart)= 0.00003667 RMS(Int)= 0.00695061 Iteration 39 RMS(Cart)= 0.00003617 RMS(Int)= 0.00690380 Iteration 40 RMS(Cart)= 0.00003567 RMS(Int)= 0.00685762 Iteration 41 RMS(Cart)= 0.00003519 RMS(Int)= 0.00681208 Iteration 42 RMS(Cart)= 0.00003471 RMS(Int)= 0.00676715 Iteration 43 RMS(Cart)= 0.00003424 RMS(Int)= 0.00672283 Iteration 44 RMS(Cart)= 0.00003379 RMS(Int)= 0.00667910 Iteration 45 RMS(Cart)= 0.00003334 RMS(Int)= 0.00663596 Iteration 46 RMS(Cart)= 0.00003290 RMS(Int)= 0.00659337 Iteration 47 RMS(Cart)= 0.00003247 RMS(Int)= 0.00655135 Iteration 48 RMS(Cart)= 0.00003205 RMS(Int)= 0.00650987 Iteration 49 RMS(Cart)= 0.00003164 RMS(Int)= 0.00646893 Iteration 50 RMS(Cart)= 0.00003123 RMS(Int)= 0.00642852 Iteration 51 RMS(Cart)= 0.00003084 RMS(Int)= 0.00638861 Iteration 52 RMS(Cart)= 0.00003045 RMS(Int)= 0.00634921 Iteration 53 RMS(Cart)= 0.00003006 RMS(Int)= 0.00631031 Iteration 54 RMS(Cart)= 0.00002969 RMS(Int)= 0.00627189 Iteration 55 RMS(Cart)= 0.00002932 RMS(Int)= 0.00623395 Iteration 56 RMS(Cart)= 0.00002896 RMS(Int)= 0.00619648 Iteration 57 RMS(Cart)= 0.00002861 RMS(Int)= 0.00615946 Iteration 58 RMS(Cart)= 0.00002826 RMS(Int)= 0.00612290 Iteration 59 RMS(Cart)= 0.00002792 RMS(Int)= 0.00608677 Iteration 60 RMS(Cart)= 0.00002759 RMS(Int)= 0.00605108 Iteration 61 RMS(Cart)= 0.00002726 RMS(Int)= 0.00601582 Iteration 62 RMS(Cart)= 0.00002693 RMS(Int)= 0.00598097 Iteration 63 RMS(Cart)= 0.00002662 RMS(Int)= 0.00594654 Iteration 64 RMS(Cart)= 0.00002631 RMS(Int)= 0.00591250 Iteration 65 RMS(Cart)= 0.00002600 RMS(Int)= 0.00587887 Iteration 66 RMS(Cart)= 0.00002570 RMS(Int)= 0.00584562 Iteration 67 RMS(Cart)= 0.00002540 RMS(Int)= 0.00581275 Iteration 68 RMS(Cart)= 0.00002511 RMS(Int)= 0.00578026 Iteration 69 RMS(Cart)= 0.00002483 RMS(Int)= 0.00574814 Iteration 70 RMS(Cart)= 0.00002455 RMS(Int)= 0.00571638 Iteration 71 RMS(Cart)= 0.00002427 RMS(Int)= 0.00568498 Iteration 72 RMS(Cart)= 0.00002400 RMS(Int)= 0.00565393 Iteration 73 RMS(Cart)= 0.00002374 RMS(Int)= 0.00562322 Iteration 74 RMS(Cart)= 0.00002348 RMS(Int)= 0.00559285 Iteration 75 RMS(Cart)= 0.00002322 RMS(Int)= 0.00556282 Iteration 76 RMS(Cart)= 0.00002296 RMS(Int)= 0.00553311 Iteration 77 RMS(Cart)= 0.00002272 RMS(Int)= 0.00550372 Iteration 78 RMS(Cart)= 0.00002247 RMS(Int)= 0.00547465 Iteration 79 RMS(Cart)= 0.00002223 RMS(Int)= 0.00544590 Iteration 80 RMS(Cart)= 0.00002199 RMS(Int)= 0.00541744 Iteration 81 RMS(Cart)= 0.00002176 RMS(Int)= 0.00538929 Iteration 82 RMS(Cart)= 0.00002153 RMS(Int)= 0.00536144 Iteration 83 RMS(Cart)= 0.00002130 RMS(Int)= 0.00533388 Iteration 84 RMS(Cart)= 0.00002108 RMS(Int)= 0.00530660 Iteration 85 RMS(Cart)= 0.00002086 RMS(Int)= 0.00527961 Iteration 86 RMS(Cart)= 0.00002065 RMS(Int)= 0.00525290 Iteration 87 RMS(Cart)= 0.00002044 RMS(Int)= 0.00522646 Iteration 88 RMS(Cart)= 0.00002023 RMS(Int)= 0.00520029 Iteration 89 RMS(Cart)= 0.00002002 RMS(Int)= 0.00517438 Iteration 90 RMS(Cart)= 0.00001982 RMS(Int)= 0.00514874 Iteration 91 RMS(Cart)= 0.00001962 RMS(Int)= 0.00512335 Iteration 92 RMS(Cart)= 0.00001942 RMS(Int)= 0.00509822 Iteration 93 RMS(Cart)= 0.00001923 RMS(Int)= 0.00507333 Iteration 94 RMS(Cart)= 0.00001904 RMS(Int)= 0.00504870 Iteration 95 RMS(Cart)= 0.00001885 RMS(Int)= 0.00502430 Iteration 96 RMS(Cart)= 0.00001867 RMS(Int)= 0.00500014 Iteration 97 RMS(Cart)= 0.00001849 RMS(Int)= 0.00497622 Iteration 98 RMS(Cart)= 0.00001831 RMS(Int)= 0.00495253 Iteration 99 RMS(Cart)= 0.00001813 RMS(Int)= 0.00492907 Iteration100 RMS(Cart)= 0.00001796 RMS(Int)= 0.00490583 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 2.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00053371 RMS(Int)= 0.00621796 Iteration 2 RMS(Cart)= 0.00003134 RMS(Int)= 0.00617732 Iteration 3 RMS(Cart)= 0.00003090 RMS(Int)= 0.00613726 Iteration 4 RMS(Cart)= 0.00003046 RMS(Int)= 0.00609777 Iteration 5 RMS(Cart)= 0.00003003 RMS(Int)= 0.00605883 Iteration 6 RMS(Cart)= 0.00002961 RMS(Int)= 0.00602044 Iteration 7 RMS(Cart)= 0.00002920 RMS(Int)= 0.00598258 Iteration 8 RMS(Cart)= 0.00002880 RMS(Int)= 0.00594524 Iteration 9 RMS(Cart)= 0.00002841 RMS(Int)= 0.00590840 Iteration 10 RMS(Cart)= 0.00002803 RMS(Int)= 0.00587206 Iteration 11 RMS(Cart)= 0.00002766 RMS(Int)= 0.00583621 Iteration 12 RMS(Cart)= 0.00002729 RMS(Int)= 0.00580083 Iteration 13 RMS(Cart)= 0.00002693 RMS(Int)= 0.00576592 Iteration 14 RMS(Cart)= 0.00002658 RMS(Int)= 0.00573146 Iteration 15 RMS(Cart)= 0.00002624 RMS(Int)= 0.00569745 Iteration 16 RMS(Cart)= 0.00002591 RMS(Int)= 0.00566387 Iteration 17 RMS(Cart)= 0.00002558 RMS(Int)= 0.00563073 Iteration 18 RMS(Cart)= 0.00002525 RMS(Int)= 0.00559800 Iteration 19 RMS(Cart)= 0.00002494 RMS(Int)= 0.00556568 Iteration 20 RMS(Cart)= 0.00002463 RMS(Int)= 0.00553376 Iteration 21 RMS(Cart)= 0.00002432 RMS(Int)= 0.00550224 Iteration 22 RMS(Cart)= 0.00002403 RMS(Int)= 0.00547110 Iteration 23 RMS(Cart)= 0.00002374 RMS(Int)= 0.00544034 Iteration 24 RMS(Cart)= 0.00002345 RMS(Int)= 0.00540996 Iteration 25 RMS(Cart)= 0.00002317 RMS(Int)= 0.00537993 Iteration 26 RMS(Cart)= 0.00002289 RMS(Int)= 0.00535027 Iteration 27 RMS(Cart)= 0.00002262 RMS(Int)= 0.00532095 Iteration 28 RMS(Cart)= 0.00002236 RMS(Int)= 0.00529198 Iteration 29 RMS(Cart)= 0.00002210 RMS(Int)= 0.00526335 Iteration 30 RMS(Cart)= 0.00002184 RMS(Int)= 0.00523505 Iteration 31 RMS(Cart)= 0.00002159 RMS(Int)= 0.00520707 Iteration 32 RMS(Cart)= 0.00002135 RMS(Int)= 0.00517941 Iteration 33 RMS(Cart)= 0.00002111 RMS(Int)= 0.00515207 Iteration 34 RMS(Cart)= 0.00002087 RMS(Int)= 0.00512503 Iteration 35 RMS(Cart)= 0.00002064 RMS(Int)= 0.00509830 Iteration 36 RMS(Cart)= 0.00002041 RMS(Int)= 0.00507186 Iteration 37 RMS(Cart)= 0.00002018 RMS(Int)= 0.00504571 Iteration 38 RMS(Cart)= 0.00001996 RMS(Int)= 0.00501985 Iteration 39 RMS(Cart)= 0.00001974 RMS(Int)= 0.00499428 Iteration 40 RMS(Cart)= 0.00001953 RMS(Int)= 0.00496897 Iteration 41 RMS(Cart)= 0.00001932 RMS(Int)= 0.00494395 Iteration 42 RMS(Cart)= 0.00001912 RMS(Int)= 0.00491919 Iteration 43 RMS(Cart)= 0.00001891 RMS(Int)= 0.00489469 Iteration 44 RMS(Cart)= 0.00001871 RMS(Int)= 0.00487045 Iteration 45 RMS(Cart)= 0.00001852 RMS(Int)= 0.00484646 Iteration 46 RMS(Cart)= 0.00001833 RMS(Int)= 0.00482273 Iteration 47 RMS(Cart)= 0.00001814 RMS(Int)= 0.00479924 Iteration 48 RMS(Cart)= 0.00001795 RMS(Int)= 0.00477599 Iteration 49 RMS(Cart)= 0.00001777 RMS(Int)= 0.00475298 Iteration 50 RMS(Cart)= 0.00001759 RMS(Int)= 0.00473020 Iteration 51 RMS(Cart)= 0.00001741 RMS(Int)= 0.00470766 Iteration 52 RMS(Cart)= 0.00001723 RMS(Int)= 0.00468534 Iteration 53 RMS(Cart)= 0.00001706 RMS(Int)= 0.00466324 Iteration 54 RMS(Cart)= 0.00001689 RMS(Int)= 0.00464137 Iteration 55 RMS(Cart)= 0.00001673 RMS(Int)= 0.00461971 Iteration 56 RMS(Cart)= 0.00001656 RMS(Int)= 0.00459826 Iteration 57 RMS(Cart)= 0.00001640 RMS(Int)= 0.00457702 Iteration 58 RMS(Cart)= 0.00001624 RMS(Int)= 0.00455599 Iteration 59 RMS(Cart)= 0.00001608 RMS(Int)= 0.00453517 Iteration 60 RMS(Cart)= 0.00001593 RMS(Int)= 0.00451454 Iteration 61 RMS(Cart)= 0.00001578 RMS(Int)= 0.00449411 Iteration 62 RMS(Cart)= 0.00001563 RMS(Int)= 0.00447387 Iteration 63 RMS(Cart)= 0.00001548 RMS(Int)= 0.00445383 Iteration 64 RMS(Cart)= 0.00001534 RMS(Int)= 0.00443397 Iteration 65 RMS(Cart)= 0.00001519 RMS(Int)= 0.00441430 Iteration 66 RMS(Cart)= 0.00001505 RMS(Int)= 0.00439481 Iteration 67 RMS(Cart)= 0.00001491 RMS(Int)= 0.00437551 Iteration 68 RMS(Cart)= 0.00001478 RMS(Int)= 0.00435638 Iteration 69 RMS(Cart)= 0.00001464 RMS(Int)= 0.00433742 Iteration 70 RMS(Cart)= 0.00001451 RMS(Int)= 0.00431864 Iteration 71 RMS(Cart)= 0.00001438 RMS(Int)= 0.00430003 Iteration 72 RMS(Cart)= 0.00001425 RMS(Int)= 0.00428158 Iteration 73 RMS(Cart)= 0.00001412 RMS(Int)= 0.00426330 Iteration 74 RMS(Cart)= 0.00001399 RMS(Int)= 0.00424519 Iteration 75 RMS(Cart)= 0.00001387 RMS(Int)= 0.00422723 Iteration 76 RMS(Cart)= 0.00001375 RMS(Int)= 0.00420944 Iteration 77 RMS(Cart)= 0.00001363 RMS(Int)= 0.00419180 Iteration 78 RMS(Cart)= 0.00001351 RMS(Int)= 0.00417431 Iteration 79 RMS(Cart)= 0.00001339 RMS(Int)= 0.00415698 Iteration 80 RMS(Cart)= 0.00001327 RMS(Int)= 0.00413980 Iteration 81 RMS(Cart)= 0.00001316 RMS(Int)= 0.00412276 Iteration 82 RMS(Cart)= 0.00001305 RMS(Int)= 0.00410587 Iteration 83 RMS(Cart)= 0.00001294 RMS(Int)= 0.00408913 Iteration 84 RMS(Cart)= 0.00001283 RMS(Int)= 0.00407252 Iteration 85 RMS(Cart)= 0.00001272 RMS(Int)= 0.00405606 Iteration 86 RMS(Cart)= 0.00001261 RMS(Int)= 0.00403974 Iteration 87 RMS(Cart)= 0.00001251 RMS(Int)= 0.00402355 Iteration 88 RMS(Cart)= 0.00001240 RMS(Int)= 0.00400750 Iteration 89 RMS(Cart)= 0.00001230 RMS(Int)= 0.00399158 Iteration 90 RMS(Cart)= 0.00001220 RMS(Int)= 0.00397579 Iteration 91 RMS(Cart)= 0.00001210 RMS(Int)= 0.00396014 Iteration 92 RMS(Cart)= 0.00001200 RMS(Int)= 0.00394461 Iteration 93 RMS(Cart)= 0.00001190 RMS(Int)= 0.00392920 Iteration 94 RMS(Cart)= 0.00001180 RMS(Int)= 0.00391393 Iteration 95 RMS(Cart)= 0.00001171 RMS(Int)= 0.00389877 Iteration 96 RMS(Cart)= 0.00001162 RMS(Int)= 0.00388374 Iteration 97 RMS(Cart)= 0.00001152 RMS(Int)= 0.00386883 Iteration 98 RMS(Cart)= 0.00001143 RMS(Int)= 0.00385403 Iteration 99 RMS(Cart)= 0.00001134 RMS(Int)= 0.00383936 Iteration100 RMS(Cart)= 0.00001125 RMS(Int)= 0.00382479 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 1.55D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00177077 RMS(Int)= 0.00101064 Iteration 2 RMS(Cart)= 0.00089714 RMS(Int)= 0.00002259 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001078 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000033 ITry=10 IFail=0 DXMaxC= 1.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59626 -0.00203 0.00000 -0.00137 -0.00014 2.59612 R2 2.71140 -0.00040 0.00000 -0.00317 -0.00032 2.71108 R3 2.05548 -0.00003 0.00000 0.00006 0.00001 2.05549 R4 2.70915 -0.00125 0.00000 -0.00291 -0.00029 2.70886 R5 2.05661 0.00001 0.00000 -0.00004 0.00000 2.05660 R6 2.05763 0.00000 0.00000 -0.00002 0.00000 2.05762 R7 2.89016 0.00094 0.00000 0.00027 0.00003 2.89019 R8 4.05247 -0.02374 0.00000 0.00000 0.00000 4.05248 R9 2.05785 0.00002 0.00000 0.00019 0.00002 2.05787 R10 2.88277 -0.00011 0.00000 0.00057 0.00007 2.88284 R11 4.05252 -0.02273 0.00000 0.00000 0.00000 4.05252 R12 2.05789 0.00365 0.00000 -0.00080 -0.00007 2.05782 R13 2.07715 0.00016 0.00000 0.00024 0.00002 2.07717 R14 2.90675 -0.00080 0.00000 0.00040 0.00005 2.90679 R15 7.12603 -0.00330 0.00000 -0.08262 -0.00827 7.11776 R16 2.07046 -0.00008 0.00000 -0.00108 -0.00011 2.07035 R17 2.06367 -0.00462 0.00000 0.00040 0.00005 2.06373 R18 4.13229 -0.00162 0.00000 0.11834 0.01185 4.14414 R19 2.08230 -0.00012 0.00000 0.00188 0.00019 2.08249 R20 2.08890 -0.00157 0.00000 -0.00254 -0.00027 2.08863 R21 2.69197 -0.00053 0.00000 -0.00053 -0.00005 2.69192 R22 2.68788 0.00015 0.00000 -0.00250 -0.00026 2.68761 R23 2.63108 -0.00078 0.00000 0.00176 0.00017 2.63126 R24 2.65949 0.00181 0.00000 0.00050 0.00003 2.65952 R25 2.04754 -0.00004 0.00000 0.00059 0.00006 2.04760 R26 2.74042 0.00207 0.00000 -0.00225 -0.00022 2.74020 R27 2.05270 -0.00001 0.00000 -0.00041 -0.00004 2.05265 A1 2.03408 0.00030 0.00000 0.00121 0.00012 2.03420 A2 2.12141 -0.00014 0.00000 -0.00059 -0.00006 2.12135 A3 2.12113 -0.00021 0.00000 -0.00140 -0.00014 2.12099 A4 2.05687 -0.00089 0.00000 -0.00026 -0.00002 2.05685 A5 2.11256 0.00026 0.00000 0.00025 0.00002 2.11258 A6 2.09094 0.00050 0.00000 0.00066 0.00006 2.09101 A7 2.05374 -0.00009 0.00000 0.00138 0.00014 2.05388 A8 2.08893 0.00056 0.00000 0.00568 0.00057 2.08950 A9 1.72122 -0.00124 0.00000 0.01286 0.00128 1.72250 A10 2.01767 -0.00048 0.00000 -0.00109 -0.00012 2.01755 A11 1.79944 0.00023 0.00000 -0.00688 -0.00068 1.79876 A12 1.65823 0.00111 0.00000 -0.01788 -0.00179 1.65644 A13 2.05828 -0.00025 0.00000 -0.00051 -0.00005 2.05822 A14 1.97124 0.00038 0.00000 0.00630 0.00063 1.97188 A15 1.76374 -0.00092 0.00000 0.00376 0.00037 1.76411 A16 2.02850 -0.00038 0.00000 -0.00357 -0.00036 2.02814 A17 1.79208 0.00037 0.00000 0.00118 0.00012 1.79220 A18 1.79162 0.00093 0.00000 -0.00821 -0.00082 1.79080 A19 1.95167 0.00009 0.00000 -0.00274 -0.00028 1.95139 A20 1.87753 0.00033 0.00000 0.00335 0.00033 1.87786 A21 1.89977 -0.00105 0.00000 0.00263 0.00026 1.90003 A22 1.86461 -0.00024 0.00000 0.00056 0.00006 1.86467 A23 1.94182 0.00034 0.00000 -0.01057 -0.00105 1.94077 A24 1.92737 0.00057 0.00000 0.00738 0.00073 1.92810 A25 1.63991 -0.00176 0.00000 0.05308 0.00530 1.64521 A26 1.93649 -0.00031 0.00000 -0.00061 -0.00007 1.93642 A27 1.96178 -0.00009 0.00000 0.00517 0.00052 1.96230 A28 1.85413 0.00000 0.00000 -0.02201 -0.00220 1.85193 A29 1.94805 0.00098 0.00000 0.00613 0.00061 1.94865 A30 1.85043 -0.00066 0.00000 0.00099 0.00013 1.85056 A31 1.90688 0.00000 0.00000 0.00888 0.00086 1.90774 A32 3.12705 -0.00210 0.00000 0.07803 0.00780 3.13486 A33 1.91647 -0.00066 0.00000 0.00501 0.00050 1.91697 A34 1.91220 0.00026 0.00000 0.00259 0.00026 1.91246 A35 1.91893 0.00029 0.00000 0.00270 0.00027 1.91920 A36 1.90119 0.00028 0.00000 -0.00335 -0.00032 1.90086 A37 1.94021 0.00070 0.00000 -0.00676 -0.00069 1.93952 A38 1.87420 -0.00088 0.00000 -0.00027 -0.00003 1.87417 A39 0.61004 0.00012 0.00000 0.02667 0.00267 0.61271 A40 1.55306 -0.00236 0.00000 -0.02256 -0.00225 1.55081 A41 1.49772 -0.00251 0.00000 -0.06309 -0.00628 1.49143 A42 1.89064 0.00178 0.00000 -0.00168 -0.00020 1.89044 A43 1.89528 0.00063 0.00000 -0.00691 -0.00071 1.89458 A44 1.87198 0.00076 0.00000 -0.02889 -0.00288 1.86910 A45 1.75018 -0.00119 0.00000 0.00588 0.00059 1.75077 A46 1.80806 0.00163 0.00000 0.00559 0.00056 1.80862 A47 1.97976 -0.00038 0.00000 0.00791 0.00080 1.98056 A48 1.89138 -0.00066 0.00000 -0.00155 -0.00016 1.89122 A49 2.13134 0.00021 0.00000 0.00501 0.00050 2.13184 A50 1.96499 0.00205 0.00000 -0.02221 -0.00222 1.96277 A51 1.89391 0.00017 0.00000 0.00038 0.00004 1.89395 A52 1.67378 -0.00125 0.00000 0.00337 0.00034 1.67412 A53 1.85820 -0.00097 0.00000 0.00371 0.00037 1.85857 A54 1.96764 -0.00028 0.00000 0.00716 0.00071 1.96835 A55 2.10066 0.00061 0.00000 0.00376 0.00038 2.10104 D1 -0.12157 -0.00008 0.00000 0.00779 0.00078 -0.12079 D2 -3.03481 0.00045 0.00000 0.00449 0.00045 -3.03437 D3 2.89893 -0.00053 0.00000 0.00046 0.00005 2.89898 D4 -0.01432 0.00001 0.00000 -0.00284 -0.00028 -0.01460 D5 3.08866 -0.00054 0.00000 0.00070 0.00007 3.08873 D6 -0.74874 -0.00102 0.00000 0.00230 0.00023 -0.74851 D7 1.15313 -0.00029 0.00000 -0.00292 -0.00029 1.15284 D8 0.06814 -0.00010 0.00000 0.00797 0.00080 0.06893 D9 2.51393 -0.00057 0.00000 0.00957 0.00096 2.51489 D10 -1.86739 0.00015 0.00000 0.00435 0.00044 -1.86695 D11 -3.01882 0.00081 0.00000 0.00320 0.00031 -3.01851 D12 0.65711 0.00100 0.00000 -0.00836 -0.00084 0.65627 D13 -1.10288 0.00029 0.00000 0.00342 0.00034 -1.10254 D14 -0.10264 0.00025 0.00000 0.00641 0.00064 -0.10201 D15 -2.70990 0.00044 0.00000 -0.00516 -0.00051 -2.71041 D16 1.81330 -0.00027 0.00000 0.00662 0.00066 1.81396 D17 -0.26486 -0.00098 0.00000 -0.00205 -0.00020 -0.26506 D18 1.93018 0.00001 0.00000 0.00958 0.00095 1.93114 D19 -2.26835 -0.00005 0.00000 0.00933 0.00090 -2.26745 D20 -2.88270 -0.00091 0.00000 -0.01405 -0.00140 -2.88409 D21 -0.68765 0.00008 0.00000 -0.00242 -0.00024 -0.68789 D22 1.39700 0.00003 0.00000 -0.00267 -0.00030 1.39671 D23 1.53096 -0.00164 0.00000 0.00346 0.00034 1.53130 D24 -2.55718 -0.00065 0.00000 0.01509 0.00150 -2.55568 D25 -0.47252 -0.00071 0.00000 0.01484 0.00144 -0.47108 D26 -3.07030 0.00096 0.00000 -0.03986 -0.00399 -3.07429 D27 -0.99939 0.00029 0.00000 -0.03927 -0.00393 -1.00331 D28 1.21458 0.00066 0.00000 -0.02887 -0.00289 1.21170 D29 -0.95555 0.00049 0.00000 -0.03588 -0.00360 -0.95915 D30 1.11536 -0.00019 0.00000 -0.03529 -0.00353 1.11183 D31 -2.95385 0.00018 0.00000 -0.02490 -0.00249 -2.95635 D32 1.09978 0.00038 0.00000 -0.04408 -0.00442 1.09535 D33 -3.11250 -0.00030 0.00000 -0.04349 -0.00435 -3.11685 D34 -0.89853 0.00008 0.00000 -0.03310 -0.00332 -0.90184 D35 -3.05279 0.00029 0.00000 -0.02580 -0.00258 -3.05537 D36 -1.01068 0.00025 0.00000 -0.02461 -0.00246 -1.01314 D37 1.07797 0.00053 0.00000 -0.01240 -0.00124 1.07673 D38 -0.59445 -0.00013 0.00000 -0.02303 -0.00230 -0.59675 D39 1.44766 -0.00017 0.00000 -0.02183 -0.00218 1.44548 D40 -2.74687 0.00011 0.00000 -0.00963 -0.00097 -2.74783 D41 1.34605 0.00072 0.00000 -0.02821 -0.00281 1.34324 D42 -2.89503 0.00068 0.00000 -0.02702 -0.00270 -2.89772 D43 -0.80637 0.00096 0.00000 -0.01481 -0.00148 -0.80785 D44 -2.82371 -0.00053 0.00000 -0.01569 -0.00158 -2.82528 D45 -0.77147 -0.00040 0.00000 -0.02408 -0.00241 -0.77389 D46 1.40637 -0.00025 0.00000 -0.01814 -0.00182 1.40455 D47 1.32637 -0.00004 0.00000 -0.01704 -0.00171 1.32467 D48 -2.90458 0.00009 0.00000 -0.02543 -0.00254 -2.90712 D49 -0.72673 0.00024 0.00000 -0.01949 -0.00195 -0.72868 D50 -0.78509 -0.00014 0.00000 -0.01032 -0.00104 -0.78612 D51 1.26715 0.00000 0.00000 -0.01871 -0.00188 1.26527 D52 -2.83819 0.00014 0.00000 -0.01277 -0.00128 -2.83947 D53 -1.56084 0.00100 0.00000 0.01314 0.00132 -1.55952 D54 2.67246 0.00070 0.00000 0.01025 0.00104 2.67350 D55 0.56760 -0.00005 0.00000 0.00704 0.00072 0.56832 D56 -0.53986 0.00044 0.00000 0.01183 0.00119 -0.53867 D57 -2.74254 0.00005 0.00000 0.00079 0.00008 -2.74246 D58 1.46594 -0.00008 0.00000 -0.01388 -0.00137 1.46457 D59 -2.69815 0.00083 0.00000 0.02053 0.00206 -2.69609 D60 1.38235 0.00044 0.00000 0.00949 0.00096 1.38330 D61 -0.69236 0.00031 0.00000 -0.00518 -0.00049 -0.69285 D62 1.51755 0.00054 0.00000 0.02179 0.00218 1.51973 D63 -0.68514 0.00015 0.00000 0.01075 0.00108 -0.68406 D64 -2.75984 0.00002 0.00000 -0.00393 -0.00038 -2.76022 D65 -0.42296 -0.00019 0.00000 0.02092 0.00203 -0.42094 D66 1.04556 -0.00118 0.00000 -0.05368 -0.00537 1.04019 D67 -0.40615 -0.00024 0.00000 -0.11338 -0.01134 -0.41749 D68 -2.46750 0.00043 0.00000 -0.10256 -0.01027 -2.47777 D69 1.71403 -0.00035 0.00000 -0.11520 -0.01153 1.70250 D70 2.76816 -0.00050 0.00000 0.11930 0.01189 2.78004 D71 1.12359 0.00004 0.00000 0.07280 0.00730 1.13089 D72 2.57619 0.00008 0.00000 0.03173 0.00317 2.57936 D73 -3.09875 0.00026 0.00000 0.05619 0.00562 -3.09313 D74 -1.61293 0.00017 0.00000 0.03587 0.00360 -1.60934 D75 -1.00468 0.00035 0.00000 0.06033 0.00604 -0.99864 D76 0.44885 -0.00031 0.00000 0.02942 0.00295 0.45180 D77 1.05709 -0.00013 0.00000 0.05388 0.00539 1.06249 D78 -2.01763 0.00044 0.00000 0.10084 0.01008 -2.00755 D79 2.16885 0.00091 0.00000 0.09520 0.00951 2.17836 D80 0.06595 0.00042 0.00000 0.10536 0.01054 0.07648 D81 1.93304 -0.00066 0.00000 -0.07725 -0.00773 1.92532 D82 -2.22423 -0.00082 0.00000 -0.07360 -0.00737 -2.23160 D83 -0.14622 -0.00062 0.00000 -0.08172 -0.00817 -0.15439 D84 -1.90518 -0.00201 0.00000 -0.08027 -0.00802 -1.91321 D85 2.46214 -0.00084 0.00000 -0.07459 -0.00746 2.45468 D86 0.03654 -0.00008 0.00000 -0.08834 -0.00883 0.02771 D87 2.23952 0.00130 0.00000 0.01853 0.00185 2.24137 D88 0.16628 0.00055 0.00000 0.02828 0.00283 0.16911 D89 -2.17338 0.00079 0.00000 0.01410 0.00141 -2.17197 D90 -0.26045 -0.00083 0.00000 0.03061 0.00306 -0.25738 D91 1.85875 0.00116 0.00000 0.00652 0.00065 1.85940 D92 -2.15885 0.00031 0.00000 0.02393 0.00240 -2.15645 D93 -2.24481 -0.00218 0.00000 0.06129 0.00613 -2.23868 D94 -0.12561 -0.00020 0.00000 0.03720 0.00372 -0.12189 D95 2.13997 -0.00105 0.00000 0.05461 0.00546 2.14543 D96 1.68777 -0.00100 0.00000 0.04502 0.00450 1.69227 D97 -2.47622 0.00098 0.00000 0.02093 0.00209 -2.47412 D98 -0.21063 0.00014 0.00000 0.03835 0.00383 -0.20680 Item Value Threshold Converged? Maximum Force 0.003702 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.017406 0.001800 NO RMS Displacement 0.002669 0.001200 NO Predicted change in Energy=-2.402741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399450 0.106846 -0.047187 2 6 0 0.391601 1.476898 0.053994 3 6 0 -0.631679 2.083419 0.853902 4 6 0 -0.529725 -0.602912 0.784124 5 1 0 0.994158 -0.404712 -0.800688 6 1 0 0.993756 2.092256 -0.611709 7 1 0 -0.708345 3.169458 0.838735 8 1 0 -0.577876 -1.686344 0.685477 9 6 0 -0.598704 -0.052153 2.205093 10 1 0 -1.242932 -0.656183 2.842217 11 1 0 0.412735 -0.106618 2.631994 12 6 0 -1.081491 1.407285 2.149913 13 1 0 -0.777574 1.967523 3.041018 14 1 0 -2.171771 1.362784 2.105850 15 6 0 -4.216402 1.017808 0.945284 16 1 0 -5.194809 0.919308 0.447853 17 1 0 -4.361184 1.284826 2.007982 18 8 0 -3.459354 2.043975 0.310402 19 8 0 -3.482121 -0.193378 0.816520 20 6 0 -2.341599 1.460964 -0.280784 21 1 0 -2.096007 1.882092 -1.248461 22 6 0 -2.399337 0.029868 -0.054338 23 1 0 -2.385151 -0.660062 -0.893185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373806 0.000000 3 C 2.404585 1.433465 0.000000 4 C 1.434643 2.389047 2.689171 0.000000 5 H 1.087719 2.152676 3.401736 2.207517 0.000000 6 H 2.147961 1.088308 2.188637 3.396067 2.504109 7 H 3.375154 2.165747 1.088848 3.776992 4.284964 8 H 2.169675 3.368198 3.773907 1.088978 2.514469 9 C 2.468675 2.818852 2.527345 1.525531 3.419974 10 H 3.410027 3.872457 3.439832 2.178818 4.282355 11 H 2.687705 3.025567 3.008102 2.132877 3.494313 12 C 2.951538 2.562756 1.529422 2.492131 4.037040 13 H 3.792693 3.244995 2.195038 3.429597 4.850282 14 H 3.581079 3.285424 2.111533 2.882228 4.647054 15 C 4.808424 4.715809 3.740871 4.030422 5.676436 16 H 5.674583 5.627967 4.726752 4.918663 6.450984 17 H 5.317423 5.142365 3.984828 4.443136 6.278761 18 O 4.332517 3.900920 2.879704 3.976575 5.202342 19 O 3.987820 4.286839 3.648317 2.980840 4.764147 20 C 3.066194 2.753672 2.144478 2.945590 3.857242 21 H 3.289660 2.837035 2.569965 3.572099 3.870283 22 C 2.799854 3.145627 2.857724 2.144500 3.501672 23 H 3.009628 3.629614 3.695086 2.501847 3.390205 6 7 8 9 10 6 H 0.000000 7 H 2.482196 0.000000 8 H 4.293080 4.859972 0.000000 9 C 3.881853 3.501105 2.231647 0.000000 10 H 4.948362 4.351466 2.480939 1.088949 0.000000 11 H 3.961595 3.899394 2.695510 1.099191 1.757114 12 C 3.521702 2.227932 3.459587 1.538209 2.182487 13 H 4.061475 2.509879 4.351919 2.193138 2.672062 14 H 4.235306 2.647881 3.722250 2.118121 2.341198 15 C 5.542961 4.116725 4.540795 3.977396 3.904117 16 H 6.387239 5.034315 5.306784 5.015557 4.881853 17 H 6.015821 4.273431 4.989017 3.997827 3.766558 18 O 4.547836 3.018924 4.728518 4.020811 4.314333 19 O 5.224694 4.359242 3.268143 3.203462 3.054767 20 C 3.410664 2.615300 3.734960 3.392165 3.929696 21 H 3.161686 2.817677 4.333426 4.232051 4.889195 22 C 4.009636 3.676148 2.609680 2.890335 3.193426 23 H 4.367092 4.525091 2.609919 3.627709 3.906137 11 12 13 14 15 11 H 0.000000 12 C 2.181058 0.000000 13 H 2.426149 1.095582 0.000000 14 H 3.019212 1.092077 1.784385 0.000000 15 C 5.053538 3.380902 4.137584 2.376224 0.000000 16 H 6.104715 4.478227 5.228310 3.476260 1.102007 17 H 5.011567 3.285046 3.791503 2.192985 1.105254 18 O 5.000791 3.073013 3.828061 2.312039 1.424505 19 O 4.298066 3.178534 4.114906 2.408532 1.422224 20 C 4.304410 2.738437 3.706365 2.394682 2.283532 21 H 5.030576 3.578216 4.488340 3.395118 3.171054 22 C 3.891370 2.914227 3.995729 2.548503 2.297171 23 H 4.534464 3.903063 4.996645 3.623762 3.090097 16 17 18 19 20 16 H 0.000000 17 H 1.806249 0.000000 18 O 2.072576 2.066731 0.000000 19 O 2.075400 2.092228 2.293996 0.000000 20 C 2.994180 3.057482 1.392401 2.289478 0.000000 21 H 3.661559 4.011505 2.077253 3.239295 1.083543 22 C 2.976233 3.110775 2.305059 1.407357 1.450050 23 H 3.490984 4.012987 3.148706 2.084281 2.208094 21 22 23 21 H 0.000000 22 C 2.224561 0.000000 23 H 2.583094 1.086218 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123408 -0.091385 -0.967069 2 6 0 1.968842 1.122241 -0.342116 3 6 0 0.916118 1.249464 0.622461 4 6 0 1.310032 -1.169803 -0.483712 5 1 0 2.741785 -0.199359 -1.855372 6 1 0 2.474064 2.012361 -0.712052 7 1 0 0.720015 2.240182 1.029416 8 1 0 1.377568 -2.128639 -0.995519 9 6 0 1.234783 -1.222860 1.039038 10 1 0 0.685446 -2.096454 1.386705 11 1 0 2.261515 -1.320310 1.419231 12 6 0 0.592753 0.077875 1.550871 13 1 0 0.866766 0.281467 2.591913 14 1 0 -0.486910 -0.072293 1.484462 15 6 0 -2.523699 -0.176727 0.265025 16 1 0 -3.503478 -0.188162 -0.239279 17 1 0 -2.656611 -0.359784 1.346880 18 8 0 -1.908625 1.095352 0.084155 19 8 0 -1.666133 -1.150063 -0.318001 20 6 0 -0.756747 0.919957 -0.678206 21 1 0 -0.595754 1.707664 -1.404610 22 6 0 -0.648207 -0.483716 -1.025434 23 1 0 -0.590040 -0.789270 -2.066166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9774941 1.0160423 0.9469612 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 653.1484565684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002419 0.000319 0.000570 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.486126806 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0097 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 -0.000311708 0.001138057 0.000413877 2 6 0.000146724 0.000035833 0.000067123 3 6 -0.019291664 -0.007843142 -0.014913349 4 6 -0.021190866 0.007488939 -0.010356373 5 1 -0.000050266 -0.000044590 0.000037252 6 1 0.000041221 -0.000037232 -0.000014670 7 1 -0.000831572 -0.000051344 -0.000151747 8 1 0.000137372 -0.000006008 -0.000205145 9 6 0.001577177 0.002080621 -0.002852538 10 1 -0.004153026 -0.001117783 0.001495912 11 1 0.000053277 -0.000215773 0.000234002 12 6 -0.002134320 -0.006020042 -0.005694490 13 1 0.000306663 0.000470236 -0.000490198 14 1 0.002208628 0.008571933 0.012404848 15 6 0.000379633 0.000101232 0.000210681 16 1 0.000120390 0.000251083 -0.000024034 17 1 0.001253870 -0.004351401 -0.004816418 18 8 0.001351641 -0.001451650 -0.000030881 19 8 -0.000453849 0.001026028 0.001166360 20 6 0.020083143 0.007700331 0.013958662 21 1 -0.000038487 0.000175073 0.000118212 22 6 0.021010205 -0.007635515 0.009217200 23 1 -0.000214185 -0.000264886 0.000225714 ------------------------------------------------------------------- Cartesian Forces: Max 0.021190866 RMS 0.006489206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023619340 RMS 0.002608025 Search for a saddle point. Step number 51 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 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00136 0.00233 0.00367 0.00624 0.01297 Eigenvalues --- 0.01329 0.01389 0.01563 0.01796 0.01975 Eigenvalues --- 0.02196 0.02408 0.02435 0.02606 0.02879 Eigenvalues --- 0.02942 0.03401 0.03460 0.03875 0.04296 Eigenvalues --- 0.04563 0.04953 0.05129 0.05268 0.05307 Eigenvalues --- 0.05729 0.06137 0.06601 0.07841 0.08097 Eigenvalues --- 0.08858 0.09323 0.10546 0.11690 0.11836 Eigenvalues --- 0.12158 0.15110 0.16279 0.17257 0.18129 Eigenvalues --- 0.22446 0.23635 0.24549 0.26197 0.27482 Eigenvalues --- 0.29150 0.29389 0.30384 0.30951 0.31571 Eigenvalues --- 0.32871 0.33783 0.35161 0.35173 0.36028 Eigenvalues --- 0.36121 0.38808 0.38924 0.40441 0.40473 Eigenvalues --- 0.426301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D70 D69 D67 D68 D71 1 0.43829 -0.42216 -0.40849 -0.39994 0.36506 A32 R18 D75 D77 D78 1 0.15329 0.09621 0.08050 0.07624 0.07282 RFO step: Lambda0=6.275497043D-05 Lambda=-7.13086765D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224434 RMS(Int)= 0.02630531 Iteration 2 RMS(Cart)= 0.00042002 RMS(Int)= 0.02575204 Iteration 3 RMS(Cart)= 0.00040083 RMS(Int)= 0.02522402 Iteration 4 RMS(Cart)= 0.00038299 RMS(Int)= 0.02471946 Iteration 5 RMS(Cart)= 0.00036637 RMS(Int)= 0.02423673 Iteration 6 RMS(Cart)= 0.00035086 RMS(Int)= 0.02377434 Iteration 7 RMS(Cart)= 0.00033634 RMS(Int)= 0.02333095 Iteration 8 RMS(Cart)= 0.00032274 RMS(Int)= 0.02290533 Iteration 9 RMS(Cart)= 0.00030997 RMS(Int)= 0.02249636 Iteration 10 RMS(Cart)= 0.00029795 RMS(Int)= 0.02210300 Iteration 11 RMS(Cart)= 0.00028663 RMS(Int)= 0.02172429 Iteration 12 RMS(Cart)= 0.00027594 RMS(Int)= 0.02135934 Iteration 13 RMS(Cart)= 0.00026582 RMS(Int)= 0.02100730 Iteration 14 RMS(Cart)= 0.00025623 RMS(Int)= 0.02066738 Iteration 15 RMS(Cart)= 0.00024712 RMS(Int)= 0.02033879 Iteration 16 RMS(Cart)= 0.00023844 RMS(Int)= 0.02002071 Iteration 17 RMS(Cart)= 0.00023013 RMS(Int)= 0.01971227 Iteration 18 RMS(Cart)= 0.00022214 RMS(Int)= 0.01941233 Iteration 19 RMS(Cart)= 0.00021440 RMS(Int)= 0.01911908 Iteration 20 RMS(Cart)= 0.00020675 RMS(Int)= 0.01882825 Iteration 21 RMS(Cart)= 0.00011354 RMS(Int)= 0.01867097 Iteration 22 RMS(Cart)= 0.00011116 RMS(Int)= 0.01850687 Iteration 23 RMS(Cart)= 0.00010835 RMS(Int)= 0.51539184 Iteration 24 RMS(Cart)= 0.00000027 RMS(Int)= 0.30616720 SLEqS3 Cycle: 691 Max:0.268967E-04 RMS:0.692028E-05 Conv:0.273107E-10 SLEqS3 Cycle: 691 Max:0.594892E-05 RMS:0.928117E-06 Conv:0.273107E-10 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000182 SLEqS3 Cycle: 691 Max:0.205351E-05 RMS:0.320885E-06 Conv:0.950991E-11 SLEqS3 Cycle: 691 Max:0.205311E-05 RMS:0.320890E-06 Conv:0.950991E-11 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000199 SLEqS3 Cycle: 691 Max:0.736131E-06 RMS:0.115158E-06 Conv:0.342096E-11 SLEqS3 Cycle: 691 Max:0.735857E-06 RMS:0.115162E-06 Conv:0.342096E-11 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59612 -0.00193 0.00000 -0.00105 -0.00040 2.59572 R2 2.71108 -0.00039 0.00000 -0.00094 -0.00034 2.71074 R3 2.05549 -0.00003 0.00000 0.00006 0.00002 2.05551 R4 2.70886 -0.00123 0.00000 -0.00229 -0.00085 2.70801 R5 2.05660 0.00001 0.00000 0.00002 0.00001 2.05661 R6 2.05762 0.00001 0.00000 0.00013 0.00005 2.05767 R7 2.89019 0.00091 0.00000 0.00109 0.00039 2.89057 R8 4.05248 -0.02362 0.00000 0.00000 0.00000 4.05248 R9 2.05787 0.00002 0.00000 0.00026 0.00010 2.05797 R10 2.88284 -0.00012 0.00000 -0.00372 -0.00133 2.88151 R11 4.05252 -0.02267 0.00000 0.00000 0.00000 4.05252 R12 2.05782 0.00365 0.00000 0.01028 0.00384 2.06166 R13 2.07717 0.00015 0.00000 0.00008 0.00006 2.07723 R14 2.90679 -0.00078 0.00000 0.00139 0.00055 2.90734 R15 7.11776 -0.00328 0.00000 -0.11286 -0.04129 7.07647 R16 2.07035 -0.00007 0.00000 -0.00123 -0.00045 2.06990 R17 2.06373 -0.00464 0.00000 -0.01208 -0.00441 2.05932 R18 4.14414 -0.00158 0.00000 0.11656 0.04265 4.18679 R19 2.08249 -0.00012 0.00000 0.00106 0.00041 2.08290 R20 2.08863 -0.00147 0.00000 -0.00057 -0.00022 2.08841 R21 2.69192 -0.00049 0.00000 -0.00136 -0.00046 2.69146 R22 2.68761 0.00019 0.00000 -0.00246 -0.00095 2.68666 R23 2.63126 -0.00073 0.00000 -0.00013 -0.00001 2.63125 R24 2.65952 0.00181 0.00000 0.00620 0.00224 2.66176 R25 2.04760 -0.00005 0.00000 0.00058 0.00022 2.04782 R26 2.74020 0.00208 0.00000 -0.00197 -0.00070 2.73950 R27 2.05265 -0.00001 0.00000 0.00000 0.00000 2.05266 A1 2.03420 0.00029 0.00000 0.00344 0.00125 2.03546 A2 2.12135 -0.00014 0.00000 -0.00099 -0.00036 2.12099 A3 2.12099 -0.00020 0.00000 -0.00319 -0.00116 2.11982 A4 2.05685 -0.00089 0.00000 -0.00210 -0.00078 2.05606 A5 2.11258 0.00027 0.00000 0.00034 0.00013 2.11272 A6 2.09101 0.00050 0.00000 0.00226 0.00083 2.09184 A7 2.05388 -0.00010 0.00000 0.00339 0.00125 2.05513 A8 2.08950 0.00054 0.00000 0.00101 0.00037 2.08987 A9 1.72250 -0.00124 0.00000 0.00999 0.00363 1.72613 A10 2.01755 -0.00046 0.00000 -0.00097 -0.00038 2.01717 A11 1.79876 0.00025 0.00000 -0.01154 -0.00421 1.79456 A12 1.65644 0.00111 0.00000 -0.00559 -0.00203 1.65442 A13 2.05822 -0.00025 0.00000 -0.00262 -0.00096 2.05726 A14 1.97188 0.00037 0.00000 0.00669 0.00245 1.97433 A15 1.76411 -0.00092 0.00000 0.01239 0.00452 1.76863 A16 2.02814 -0.00037 0.00000 -0.00325 -0.00119 2.02696 A17 1.79220 0.00037 0.00000 0.00174 0.00063 1.79283 A18 1.79080 0.00093 0.00000 -0.01547 -0.00564 1.78516 A19 1.95139 0.00007 0.00000 -0.01052 -0.00384 1.94755 A20 1.87786 0.00033 0.00000 0.00456 0.00165 1.87951 A21 1.90003 -0.00104 0.00000 0.00786 0.00281 1.90284 A22 1.86467 -0.00024 0.00000 0.00613 0.00224 1.86690 A23 1.94077 0.00037 0.00000 -0.01778 -0.00646 1.93431 A24 1.92810 0.00055 0.00000 0.01064 0.00390 1.93200 A25 1.64521 -0.00176 0.00000 0.06375 0.02333 1.66854 A26 1.93642 -0.00028 0.00000 0.00273 0.00098 1.93740 A27 1.96230 -0.00010 0.00000 -0.00047 -0.00017 1.96214 A28 1.85193 0.00000 0.00000 -0.00463 -0.00174 1.85019 A29 1.94865 0.00097 0.00000 0.01216 0.00444 1.95309 A30 1.85056 -0.00067 0.00000 -0.02535 -0.00919 1.84138 A31 1.90774 0.00000 0.00000 0.01343 0.00488 1.91262 A32 3.13486 -0.00208 0.00000 0.01852 0.00674 3.14159 A33 1.91697 -0.00065 0.00000 0.00416 0.00151 1.91847 A34 1.91246 0.00024 0.00000 -0.00007 -0.00002 1.91244 A35 1.91920 0.00030 0.00000 0.00432 0.00160 1.92080 A36 1.90086 0.00031 0.00000 -0.00312 -0.00105 1.89982 A37 1.93952 0.00071 0.00000 -0.00236 -0.00089 1.93863 A38 1.87417 -0.00090 0.00000 -0.00316 -0.00124 1.87293 A39 0.61271 0.00013 0.00000 0.01077 0.00383 0.61654 A40 1.55081 -0.00235 0.00000 -0.03312 -0.01214 1.53867 A41 1.49143 -0.00251 0.00000 -0.04307 -0.01569 1.47575 A42 1.89044 0.00177 0.00000 0.00133 0.00028 1.89072 A43 1.89458 0.00066 0.00000 -0.00454 -0.00177 1.89281 A44 1.86910 0.00077 0.00000 -0.02735 -0.00996 1.85914 A45 1.75077 -0.00118 0.00000 0.01066 0.00388 1.75464 A46 1.80862 0.00162 0.00000 0.00840 0.00307 1.81169 A47 1.98056 -0.00038 0.00000 0.00300 0.00113 1.98169 A48 1.89122 -0.00066 0.00000 -0.00144 -0.00058 1.89064 A49 2.13184 0.00020 0.00000 0.00267 0.00097 2.13280 A50 1.96277 0.00204 0.00000 -0.01554 -0.00567 1.95710 A51 1.89395 0.00019 0.00000 -0.00610 -0.00225 1.89170 A52 1.67412 -0.00124 0.00000 0.00734 0.00269 1.67681 A53 1.85857 -0.00098 0.00000 -0.00059 -0.00025 1.85833 A54 1.96835 -0.00027 0.00000 0.00540 0.00197 1.97032 A55 2.10104 0.00061 0.00000 0.00697 0.00257 2.10361 D1 -0.12079 -0.00008 0.00000 0.01102 0.00403 -0.11675 D2 -3.03437 0.00046 0.00000 0.00827 0.00302 -3.03135 D3 2.89898 -0.00052 0.00000 0.00409 0.00150 2.90048 D4 -0.01460 0.00001 0.00000 0.00134 0.00048 -0.01412 D5 3.08873 -0.00054 0.00000 -0.00062 -0.00023 3.08849 D6 -0.74851 -0.00101 0.00000 -0.00068 -0.00025 -0.74876 D7 1.15284 -0.00029 0.00000 -0.00960 -0.00350 1.14934 D8 0.06893 -0.00010 0.00000 0.00615 0.00224 0.07117 D9 2.51489 -0.00057 0.00000 0.00608 0.00222 2.51711 D10 -1.86695 0.00015 0.00000 -0.00284 -0.00103 -1.86798 D11 -3.01851 0.00080 0.00000 0.01019 0.00370 -3.01481 D12 0.65627 0.00099 0.00000 0.00361 0.00131 0.65758 D13 -1.10254 0.00030 0.00000 0.00385 0.00139 -1.10115 D14 -0.10201 0.00025 0.00000 0.01265 0.00461 -0.09739 D15 -2.71041 0.00043 0.00000 0.00607 0.00223 -2.70819 D16 1.81396 -0.00026 0.00000 0.00631 0.00230 1.81626 D17 -0.26506 -0.00098 0.00000 -0.03031 -0.01108 -0.27615 D18 1.93114 0.00001 0.00000 -0.01238 -0.00454 1.92660 D19 -2.26745 -0.00005 0.00000 0.00080 0.00022 -2.26723 D20 -2.88409 -0.00090 0.00000 -0.03803 -0.01390 -2.89799 D21 -0.68789 0.00009 0.00000 -0.02009 -0.00735 -0.69524 D22 1.39671 0.00003 0.00000 -0.00691 -0.00259 1.39411 D23 1.53130 -0.00165 0.00000 -0.02177 -0.00797 1.52333 D24 -2.55568 -0.00066 0.00000 -0.00383 -0.00142 -2.55711 D25 -0.47108 -0.00072 0.00000 0.00935 0.00333 -0.46775 D26 -3.07429 0.00096 0.00000 -0.02049 -0.00754 -3.08183 D27 -1.00331 0.00030 0.00000 -0.02263 -0.00829 -1.01160 D28 1.21170 0.00066 0.00000 -0.01154 -0.00422 1.20747 D29 -0.95915 0.00048 0.00000 -0.01690 -0.00623 -0.96538 D30 1.11183 -0.00019 0.00000 -0.01904 -0.00698 1.10485 D31 -2.95635 0.00018 0.00000 -0.00795 -0.00291 -2.95926 D32 1.09535 0.00039 0.00000 -0.02216 -0.00815 1.08721 D33 -3.11685 -0.00028 0.00000 -0.02430 -0.00890 -3.12575 D34 -0.90184 0.00009 0.00000 -0.01321 -0.00483 -0.90668 D35 -3.05537 0.00031 0.00000 -0.05086 -0.01859 -3.07396 D36 -1.01314 0.00026 0.00000 -0.04652 -0.01702 -1.03017 D37 1.07673 0.00053 0.00000 -0.02676 -0.00981 1.06692 D38 -0.59675 -0.00011 0.00000 -0.05075 -0.01855 -0.61530 D39 1.44548 -0.00016 0.00000 -0.04641 -0.01698 1.42850 D40 -2.74783 0.00011 0.00000 -0.02665 -0.00977 -2.75760 D41 1.34324 0.00075 0.00000 -0.05956 -0.02176 1.32148 D42 -2.89772 0.00070 0.00000 -0.05523 -0.02019 -2.91791 D43 -0.80785 0.00096 0.00000 -0.03547 -0.01298 -0.82082 D44 -2.82528 -0.00052 0.00000 0.01126 0.00410 -2.82119 D45 -0.77389 -0.00040 0.00000 -0.00260 -0.00097 -0.77486 D46 1.40455 -0.00025 0.00000 0.00650 0.00237 1.40692 D47 1.32467 -0.00003 0.00000 0.00863 0.00314 1.32781 D48 -2.90712 0.00009 0.00000 -0.00523 -0.00192 -2.90905 D49 -0.72868 0.00024 0.00000 0.00387 0.00141 -0.72727 D50 -0.78612 -0.00014 0.00000 0.01765 0.00642 -0.77970 D51 1.26527 -0.00002 0.00000 0.00379 0.00136 1.26663 D52 -2.83947 0.00013 0.00000 0.01289 0.00469 -2.83478 D53 -1.55952 0.00097 0.00000 0.00415 0.00146 -1.55806 D54 2.67350 0.00068 0.00000 0.00068 0.00022 2.67372 D55 0.56832 -0.00006 0.00000 -0.00583 -0.00218 0.56614 D56 -0.53867 0.00043 0.00000 0.03765 0.01379 -0.52488 D57 -2.74246 0.00004 0.00000 0.02684 0.00983 -2.73264 D58 1.46457 -0.00008 0.00000 0.01949 0.00715 1.47173 D59 -2.69609 0.00082 0.00000 0.05737 0.02099 -2.67511 D60 1.38330 0.00042 0.00000 0.04656 0.01702 1.40033 D61 -0.69285 0.00030 0.00000 0.03921 0.01435 -0.67850 D62 1.51973 0.00053 0.00000 0.05417 0.01981 1.53954 D63 -0.68406 0.00013 0.00000 0.04336 0.01585 -0.66822 D64 -2.76022 0.00001 0.00000 0.03601 0.01318 -2.74704 D65 -0.42094 -0.00016 0.00000 0.01550 0.00552 -0.41542 D66 1.04019 -0.00116 0.00000 -0.01083 -0.00396 1.03622 D67 -0.41749 -0.00025 0.00000 -0.07762 -1.90522 -2.32271 D68 -2.47777 0.00040 0.00000 -0.06636 -1.90115 1.90427 D69 1.70250 -0.00037 0.00000 -0.07347 -1.90374 -0.20125 D70 2.78004 -0.00045 0.00000 0.06069 1.89892 -1.60422 D71 1.13089 0.00009 0.00000 0.05896 1.89848 3.02937 D72 2.57936 0.00006 0.00000 0.01588 0.00582 2.58518 D73 -3.09313 0.00025 0.00000 0.02698 0.00983 -3.08330 D74 -1.60934 0.00015 0.00000 0.01640 0.00606 -1.60327 D75 -0.99864 0.00034 0.00000 0.02749 0.01008 -0.98857 D76 0.45180 -0.00034 0.00000 0.00918 0.00337 0.45516 D77 1.06249 -0.00015 0.00000 0.02028 0.00738 1.06987 D78 -2.00755 0.00042 0.00000 0.07865 0.02879 -1.97875 D79 2.17836 0.00088 0.00000 0.07552 0.02760 2.20596 D80 0.07648 0.00038 0.00000 0.08194 0.02998 0.10646 D81 1.92532 -0.00065 0.00000 -0.07134 -0.02611 1.89921 D82 -2.23160 -0.00081 0.00000 -0.06473 -0.02371 -2.25531 D83 -0.15439 -0.00058 0.00000 -0.07181 -0.02625 -0.18064 D84 -1.91321 -0.00198 0.00000 -0.05650 -0.02068 -1.93389 D85 2.45468 -0.00082 0.00000 -0.05502 -0.02015 2.43453 D86 0.02771 -0.00005 0.00000 -0.06049 -0.02212 0.00559 D87 2.24137 0.00130 0.00000 0.01844 0.00674 2.24811 D88 0.16911 0.00053 0.00000 0.03503 0.01281 0.18192 D89 -2.17197 0.00079 0.00000 0.02164 0.00791 -2.16406 D90 -0.25738 -0.00082 0.00000 0.01062 0.00389 -0.25349 D91 1.85940 0.00115 0.00000 -0.01155 -0.00420 1.85520 D92 -2.15645 0.00030 0.00000 0.00181 0.00067 -2.15578 D93 -2.23868 -0.00218 0.00000 0.03819 0.01395 -2.22474 D94 -0.12189 -0.00021 0.00000 0.01602 0.00585 -0.11604 D95 2.14543 -0.00106 0.00000 0.02937 0.01072 2.15616 D96 1.69227 -0.00099 0.00000 0.03220 0.01178 1.70405 D97 -2.47412 0.00098 0.00000 0.01003 0.00368 -2.47044 D98 -0.20680 0.00013 0.00000 0.02339 0.00855 -0.19824 Item Value Threshold Converged? Maximum Force 0.003711 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.048066 0.001800 NO RMS Displacement 0.008209 0.001200 NO Predicted change in Energy= 2.557093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403893 0.108315 -0.046839 2 6 0 0.395645 1.478398 0.051004 3 6 0 -0.627760 2.085342 0.849626 4 6 0 -0.527737 -0.600933 0.781843 5 1 0 0.999818 -0.404603 -0.798467 6 1 0 0.998155 2.092406 -0.615629 7 1 0 -0.708757 3.171030 0.830459 8 1 0 -0.573917 -1.684556 0.683784 9 6 0 -0.605020 -0.051108 2.201990 10 1 0 -1.268367 -0.649255 2.828435 11 1 0 0.399979 -0.119894 2.641911 12 6 0 -1.075961 1.412553 2.148173 13 1 0 -0.768462 1.973696 3.037184 14 1 0 -2.163822 1.367042 2.103113 15 6 0 -4.215558 1.012942 0.949754 16 1 0 -5.186160 0.915839 0.436531 17 1 0 -4.375547 1.274513 2.011503 18 8 0 -3.450226 2.043217 0.332250 19 8 0 -3.476001 -0.195029 0.826657 20 6 0 -2.342118 1.460307 -0.276915 21 1 0 -2.107780 1.884679 -1.246097 22 6 0 -2.399579 0.029060 -0.053739 23 1 0 -2.389077 -0.661012 -0.892525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373597 0.000000 3 C 2.403454 1.433016 0.000000 4 C 1.434463 2.389640 2.688992 0.000000 5 H 1.087730 2.152283 3.400742 2.206660 0.000000 6 H 2.147856 1.088312 2.188749 3.396374 2.503695 7 H 3.374591 2.166162 1.088874 3.776618 4.284598 8 H 2.168942 3.368195 3.773928 1.089030 2.512367 9 C 2.469930 2.822669 2.528602 1.524827 3.420995 10 H 3.411388 3.874270 3.435708 2.177017 4.284733 11 H 2.698420 3.044234 3.021855 2.133521 3.503865 12 C 2.951115 2.562826 1.529626 2.494300 4.036533 13 H 3.790153 3.243106 2.194920 3.431214 4.847199 14 H 3.577687 3.282442 2.108714 2.880183 4.643976 15 C 4.811536 4.720974 3.745980 4.028996 5.680305 16 H 5.668725 5.623313 4.724129 4.911287 6.444774 17 H 5.332901 5.162306 4.006658 4.453651 6.293641 18 O 4.329179 3.897286 2.869802 3.966687 5.203195 19 O 3.988557 4.288547 3.648712 2.976411 4.766330 20 C 3.069429 2.757391 2.144478 2.943069 3.862440 21 H 3.301846 2.848626 2.573476 3.575940 3.885659 22 C 2.804601 3.150370 2.860718 2.144500 3.506933 23 H 3.017902 3.636207 3.698620 2.504337 3.399882 6 7 8 9 10 6 H 0.000000 7 H 2.483576 0.000000 8 H 4.292473 4.859672 0.000000 9 C 3.886361 3.503432 2.230262 0.000000 10 H 4.951303 4.347373 2.480652 1.090982 0.000000 11 H 3.982921 3.916739 2.689034 1.099221 1.760225 12 C 3.521755 2.227881 3.462451 1.538501 2.179639 13 H 4.059319 2.511337 4.354210 2.196382 2.678311 14 H 4.232707 2.644095 3.722169 2.109689 2.322366 15 C 5.549637 4.119373 4.539690 3.966898 3.870178 16 H 6.382563 5.028738 5.300564 5.003866 4.849724 17 H 6.037172 4.293832 4.997131 4.001303 3.744707 18 O 4.548514 3.005965 4.721549 3.997164 4.270931 19 O 5.227869 4.357523 3.265148 3.186657 3.014478 20 C 3.416387 2.611651 3.733583 3.383320 3.904663 21 H 3.176078 2.814969 4.337812 4.230232 4.871062 22 C 4.014687 3.675957 2.610261 2.883606 3.169649 23 H 4.373936 4.525118 2.612890 3.623653 3.886087 11 12 13 14 15 11 H 0.000000 12 C 2.184164 0.000000 13 H 2.429941 1.095344 0.000000 14 H 3.012367 1.089744 1.785370 0.000000 15 C 5.044790 3.384223 4.142811 2.380178 0.000000 16 H 6.094374 4.479975 5.234359 3.480748 1.102223 17 H 5.014722 3.305299 3.814700 2.215555 1.105136 18 O 4.983740 3.054905 3.809640 2.290853 1.424259 19 O 4.280656 3.176620 4.113461 2.406495 1.421722 20 C 4.305309 2.736144 3.704486 2.388519 2.283557 21 H 5.042200 3.578913 4.488674 3.389440 3.166137 22 C 3.889247 2.917950 3.999495 2.549076 2.296259 23 H 4.534742 3.907657 5.001069 3.624581 3.087418 16 17 18 19 20 16 H 0.000000 17 H 1.807285 0.000000 18 O 2.072517 2.065676 0.000000 19 O 2.076264 2.091076 2.292346 0.000000 20 C 2.982286 3.066955 1.392397 2.289912 0.000000 21 H 3.639549 4.015847 2.078094 3.239371 1.083660 22 C 2.965093 3.117824 2.304273 1.408544 1.449681 23 H 3.475130 4.015682 3.152613 2.086655 2.209338 21 22 23 21 H 0.000000 22 C 2.224901 0.000000 23 H 2.585476 1.086219 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128673 -0.109007 -0.959391 2 6 0 1.976848 1.113024 -0.350823 3 6 0 0.920893 1.256002 0.607328 4 6 0 1.305942 -1.177396 -0.470165 5 1 0 2.751295 -0.230915 -1.842928 6 1 0 2.488022 1.996056 -0.729477 7 1 0 0.723436 2.252509 0.999285 8 1 0 1.372978 -2.142009 -0.971177 9 6 0 1.216550 -1.215652 1.051559 10 1 0 0.641911 -2.075739 1.398377 11 1 0 2.236946 -1.332606 1.443223 12 6 0 0.589969 0.097978 1.550315 13 1 0 0.864399 0.313215 2.588650 14 1 0 -0.487638 -0.048222 1.480089 15 6 0 -2.526138 -0.167994 0.257216 16 1 0 -3.496967 -0.172117 -0.264675 17 1 0 -2.678516 -0.345461 1.337314 18 8 0 -1.896171 1.097452 0.083138 19 8 0 -1.665801 -1.149876 -0.305830 20 6 0 -0.752443 0.914620 -0.689666 21 1 0 -0.596670 1.696236 -1.423921 22 6 0 -0.648887 -0.491965 -1.024882 23 1 0 -0.591862 -0.809217 -2.062172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9788401 1.0177641 0.9480043 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 653.3788473632 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= 0.999985 0.005129 0.001118 0.001850 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486322193 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0097 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 -0.000406289 0.000736530 0.000314561 2 6 0.000062112 0.000191431 0.000090105 3 6 -0.019442598 -0.007791117 -0.014581430 4 6 -0.021087713 0.007492697 -0.010394405 5 1 -0.000032989 -0.000032548 0.000037700 6 1 0.000035811 -0.000033500 -0.000008173 7 1 -0.000642752 -0.000054994 -0.000091974 8 1 0.000093402 0.000004860 -0.000175809 9 6 0.001085341 0.001192315 -0.001444725 10 1 -0.002877452 -0.000633662 0.000943275 11 1 0.000019500 -0.000240498 0.000208469 12 6 -0.001049024 -0.006568919 -0.006937077 13 1 0.000203652 0.000262966 -0.000344167 14 1 0.000595967 0.009490332 0.012622096 15 6 0.000654806 0.000257365 0.000178006 16 1 0.000057581 0.000127442 0.000034336 17 1 0.001282433 -0.004322905 -0.004919328 18 8 0.000762571 -0.000989473 -0.000296616 19 8 -0.000076396 0.000734725 0.000858461 20 6 0.019891013 0.007676311 0.013990208 21 1 0.000164958 0.000153810 0.000152223 22 6 0.020971871 -0.007455508 0.009560467 23 1 -0.000265806 -0.000197659 0.000203796 ------------------------------------------------------------------- Cartesian Forces: Max 0.021087713 RMS 0.006486981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023156374 RMS 0.002707078 Search for a saddle point. Step number 52 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 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00218 0.00230 0.00307 0.00560 0.00709 Eigenvalues --- 0.01329 0.01377 0.01472 0.01613 0.01900 Eigenvalues --- 0.01975 0.02280 0.02432 0.02593 0.02803 Eigenvalues --- 0.02894 0.03391 0.03462 0.03785 0.04278 Eigenvalues --- 0.04545 0.04952 0.05124 0.05263 0.05282 Eigenvalues --- 0.05733 0.06125 0.06496 0.07850 0.08103 Eigenvalues --- 0.08857 0.09326 0.10581 0.11693 0.11852 Eigenvalues --- 0.12153 0.15132 0.16275 0.17171 0.18184 Eigenvalues --- 0.22406 0.23653 0.24537 0.26172 0.27486 Eigenvalues --- 0.29053 0.29429 0.30385 0.30954 0.31575 Eigenvalues --- 0.32835 0.33780 0.35161 0.35173 0.36028 Eigenvalues --- 0.36120 0.38808 0.38924 0.40443 0.40484 Eigenvalues --- 0.426331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D68 D69 D71 D67 A32 1 0.40533 0.38363 -0.37817 0.36241 -0.35129 D70 D65 R15 D61 D58 1 -0.22753 0.19733 -0.14448 -0.14063 -0.13118 RFO step: Lambda0=5.216149562D-03 Lambda=-6.73289448D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135589 RMS(Int)= 0.06036310 Iteration 2 RMS(Cart)= 0.00385362 RMS(Int)= 0.03837566 New curvilinear step failed: FormB failed. Iteration 1 RMS(Cart)= 0.00127090 RMS(Int)= 0.05189713 Iteration 2 RMS(Cart)= 0.00100578 RMS(Int)= 0.04277172 Iteration 3 RMS(Cart)= 0.00286969 RMS(Int)= 0.04051831 Iteration 4 RMS(Cart)= 0.02163273 RMS(Int)= 0.05062270 Iteration 5 RMS(Cart)= 0.00164883 RMS(Int)= 0.04722063 Iteration 6 RMS(Cart)= 0.00100080 RMS(Int)= 0.04449808 New curvilinear step failed: FormB failed. ITry= 2 IFail=2 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00119000 RMS(Int)= 0.04344144 Iteration 2 RMS(Cart)= 0.00325663 RMS(Int)= 0.03106315 Iteration 3 RMS(Cart)= 0.00393129 RMS(Int)= 0.01284036 Iteration 4 RMS(Cart)= 0.00062009 RMS(Int)= 0.01183961 Iteration 5 RMS(Cart)= 0.00051273 RMS(Int)= 0.01116319 SLEqS3 Cycle: 134 Max:0.622019E-01 RMS:0.130114E-01 Conv:0.851763E-02 New curvilinear step failed, DQL= 7.01D+00 SP=-8.17D-02. ITry= 3 IFail=1 DXMaxC= 1.57D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00111406 RMS(Int)= 0.03500345 New curvilinear step failed: FormB failed. ITry= 4 IFail=2 DXMaxC= 1.97D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00104417 RMS(Int)= 0.02660004 Iteration 2 RMS(Cart)= 0.00144323 RMS(Int)= 0.01213304 Iteration 3 RMS(Cart)= 0.00455687 RMS(Int)= 0.00712136 Iteration 4 RMS(Cart)= 0.00018026 RMS(Int)= 0.00729339 Iteration 5 RMS(Cart)= 0.00029633 RMS(Int)= 0.00699871 SLEqS3 Cycle: 60 Max:0.695030E-01 RMS: 4220.30 Conv:0.222407E-01 Iteration 6 RMS(Cart)= 0.00451393 RMS(Int)= 0.00523663 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00523522 SLEqS3 Cycle: 691 Max:0.301647E-02 RMS:0.647279E-03 Conv:0.301655E-08 SLEqS3 Cycle: 691 Max:0.241027E-03 RMS:0.510006E-04 Conv:0.301655E-08 Iteration 1 RMS(Cart)= 0.00028864 RMS(Int)= 0.00015880 SLEqS3 Cycle: 691 Max:0.137958E-03 RMS:0.230665E-04 Conv:0.844250E-09 SLEqS3 Cycle: 691 Max:0.137991E-03 RMS:0.230644E-04 Conv:0.844250E-09 Iteration 2 RMS(Cart)= 0.00009102 RMS(Int)= 0.00017420 SLEqS3 Cycle: 691 Max:0.277388E-03 RMS:0.781183E-04 Conv:0.278484E-09 SLEqS3 Cycle: 691 Max:0.568309E-04 RMS:0.921611E-05 Conv:0.278484E-09 Iteration 3 RMS(Cart)= 0.00003271 RMS(Int)= 0.00018687 SLEqS3 Cycle: 691 Max:0.217948E-04 RMS:0.350292E-05 Conv:0.101323E-09 SLEqS3 Cycle: 691 Max:0.217295E-04 RMS:0.350686E-05 Conv:0.101323E-09 Iteration 4 RMS(Cart)= 0.00001201 RMS(Int)= 0.00019223 SLEqS3 Cycle: 691 Max:0.695735E-05 RMS:0.223942E-05 Conv:0.380101E-10 SLEqS3 Cycle: 691 Max:0.817862E-05 RMS:0.131392E-05 Conv:0.380101E-10 Iteration 5 RMS(Cart)= 0.00000446 RMS(Int)= 0.00019430 SLEqS3 Cycle: 691 Max:0.574272E-05 RMS:0.163858E-05 Conv:0.141301E-10 SLEqS3 Cycle: 691 Max:0.304497E-05 RMS:0.488206E-06 Conv:0.141301E-10 Iteration 6 RMS(Cart)= 0.00000165 RMS(Int)= 0.00019509 SLEqS3 Cycle: 691 Max:0.113275E-05 RMS:0.181154E-06 Conv:0.524590E-11 SLEqS3 Cycle: 691 Max:0.107065E-05 RMS:0.199739E-06 Conv:0.524590E-11 Iteration 7 RMS(Cart)= 0.00000058 RMS(Int)= 0.00019536 ITry= 5 IFail=0 DXMaxC= 3.96D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59572 -0.00225 0.00000 -0.00500 -0.00031 2.59541 R2 2.71074 -0.00081 0.00000 -0.00361 -0.00015 2.71059 R3 2.05551 -0.00003 0.00000 0.00000 0.00005 2.05556 R4 2.70801 -0.00141 0.00000 -0.00306 -0.00130 2.70671 R5 2.05661 0.00001 0.00000 0.00003 0.00015 2.05676 R6 2.05767 -0.00001 0.00000 0.00001 0.00002 2.05769 R7 2.89057 0.00104 0.00000 0.00440 -0.00010 2.89047 R8 4.05248 -0.02300 0.00000 0.00000 0.00000 4.05247 R9 2.05797 0.00001 0.00000 0.00003 0.00001 2.05798 R10 2.88151 0.00041 0.00000 0.00393 0.00012 2.88163 R11 4.05252 -0.02316 0.00000 0.00000 0.00000 4.05252 R12 2.06166 0.00263 0.00000 0.01242 0.00408 2.06573 R13 2.07723 0.00012 0.00000 0.00013 0.00015 2.07738 R14 2.90734 -0.00050 0.00000 0.00520 0.00308 2.91043 R15 7.07647 -0.00248 0.00000 -0.09847 -0.06270 7.01377 R16 2.06990 -0.00009 0.00000 0.00002 0.00007 2.06997 R17 2.05932 -0.00301 0.00000 0.00126 0.00003 2.05935 R18 4.18679 -0.00150 0.00000 0.01101 0.00006 4.18685 R19 2.08290 -0.00008 0.00000 0.00034 0.00021 2.08311 R20 2.08841 -0.00244 0.00000 -0.01034 0.00111 2.08952 R21 2.69146 -0.00028 0.00000 -0.00145 -0.00071 2.69075 R22 2.68666 -0.00049 0.00000 -0.01048 -0.00043 2.68623 R23 2.63125 -0.00060 0.00000 -0.00470 -0.00044 2.63081 R24 2.66176 0.00037 0.00000 -0.00650 0.00240 2.66416 R25 2.04782 -0.00004 0.00000 0.00018 0.00012 2.04794 R26 2.73950 0.00263 0.00000 0.00193 -0.00149 2.73801 R27 2.05266 -0.00003 0.00000 -0.00017 -0.00011 2.05255 A1 2.03546 0.00025 0.00000 0.00185 0.00117 2.03662 A2 2.12099 -0.00011 0.00000 -0.00080 -0.00071 2.12028 A3 2.11982 -0.00017 0.00000 -0.00146 -0.00076 2.11906 A4 2.05606 -0.00058 0.00000 0.00240 -0.00035 2.05572 A5 2.11272 0.00019 0.00000 -0.00095 0.00013 2.11285 A6 2.09184 0.00034 0.00000 -0.00079 0.00025 2.09209 A7 2.05513 -0.00023 0.00000 0.00068 0.00076 2.05589 A8 2.08987 0.00070 0.00000 0.00177 0.00042 2.09029 A9 1.72613 -0.00195 0.00000 -0.00271 0.00274 1.72888 A10 2.01717 -0.00067 0.00000 -0.00146 0.00063 2.01780 A11 1.79456 0.00079 0.00000 -0.00313 -0.00430 1.79026 A12 1.65442 0.00165 0.00000 0.00402 -0.00213 1.65228 A13 2.05726 -0.00040 0.00000 -0.00084 -0.00005 2.05721 A14 1.97433 0.00042 0.00000 0.00025 0.00085 1.97518 A15 1.76863 -0.00142 0.00000 -0.00183 0.00183 1.77046 A16 2.02696 -0.00026 0.00000 -0.00100 -0.00166 2.02529 A17 1.79283 0.00039 0.00000 0.00189 0.00088 1.79371 A18 1.78516 0.00139 0.00000 0.00226 -0.00147 1.78369 A19 1.94755 -0.00032 0.00000 -0.00309 0.00059 1.94815 A20 1.87951 0.00011 0.00000 -0.00483 0.00007 1.87959 A21 1.90284 -0.00089 0.00000 0.00583 0.00064 1.90348 A22 1.86690 0.00004 0.00000 0.00826 0.00202 1.86893 A23 1.93431 0.00076 0.00000 -0.01174 -0.00802 1.92629 A24 1.93200 0.00031 0.00000 0.00584 0.00503 1.93703 A25 1.66854 -0.00200 0.00000 0.02580 0.01858 1.68711 A26 1.93740 -0.00060 0.00000 -0.00440 0.00058 1.93798 A27 1.96214 0.00023 0.00000 -0.00017 -0.00108 1.96106 A28 1.85019 0.00090 0.00000 0.02857 0.00579 1.85598 A29 1.95309 0.00053 0.00000 0.00690 0.00432 1.95741 A30 1.84138 0.00100 0.00000 -0.01052 -0.01085 1.83053 A31 1.91262 -0.00203 0.00000 -0.02039 0.00067 1.91329 A32 3.14159 0.00703 0.00000 0.07030 0.00000 3.14159 A33 1.91847 -0.00071 0.00000 0.00420 0.00276 1.92123 A34 1.91244 0.00031 0.00000 0.00020 0.00036 1.91280 A35 1.92080 0.00005 0.00000 0.00125 0.00151 1.92230 A36 1.89982 0.00033 0.00000 -0.00343 -0.00206 1.89776 A37 1.93863 0.00030 0.00000 -0.00677 -0.00171 1.93691 A38 1.87293 -0.00026 0.00000 0.00452 -0.00098 1.87195 A39 0.61654 0.00076 0.00000 0.00775 0.00397 0.62051 A40 1.53867 -0.00195 0.00000 0.00733 0.00099 1.53966 A41 1.47575 -0.00049 0.00000 0.01866 -0.00364 1.47211 A42 1.89072 0.00094 0.00000 -0.00364 0.00085 1.89156 A43 1.89281 0.00061 0.00000 -0.00413 -0.00137 1.89143 A44 1.85914 0.00132 0.00000 -0.01423 -0.00993 1.84922 A45 1.75464 -0.00123 0.00000 0.00322 0.00238 1.75703 A46 1.81169 0.00131 0.00000 0.00546 0.00302 1.81471 A47 1.98169 -0.00041 0.00000 0.00259 0.00129 1.98298 A48 1.89064 -0.00066 0.00000 -0.00238 -0.00064 1.89000 A49 2.13280 0.00013 0.00000 0.00297 0.00204 2.13484 A50 1.95710 0.00194 0.00000 -0.01076 -0.00622 1.95088 A51 1.89170 0.00040 0.00000 -0.00347 -0.00125 1.89044 A52 1.67681 -0.00144 0.00000 0.00463 0.00282 1.67963 A53 1.85833 -0.00079 0.00000 0.00283 0.00057 1.85890 A54 1.97032 -0.00051 0.00000 -0.00030 0.00126 1.97158 A55 2.10361 0.00073 0.00000 0.00499 0.00179 2.10539 D1 -0.11675 0.00007 0.00000 0.00702 0.00307 -0.11368 D2 -3.03135 0.00027 0.00000 0.00381 0.00288 -3.02847 D3 2.90048 -0.00025 0.00000 0.00324 0.00030 2.90078 D4 -0.01412 -0.00004 0.00000 0.00004 0.00010 -0.01402 D5 3.08849 -0.00048 0.00000 0.00125 0.00047 3.08896 D6 -0.74876 -0.00088 0.00000 -0.00122 -0.00133 -0.75009 D7 1.14934 0.00013 0.00000 0.00051 -0.00175 1.14759 D8 0.07117 -0.00017 0.00000 0.00498 0.00324 0.07441 D9 2.51711 -0.00057 0.00000 0.00251 0.00144 2.51855 D10 -1.86798 0.00044 0.00000 0.00423 0.00102 -1.86696 D11 -3.01481 0.00019 0.00000 0.00240 0.00436 -3.01045 D12 0.65758 0.00081 0.00000 0.00083 0.00050 0.65808 D13 -1.10115 -0.00015 0.00000 -0.00274 0.00123 -1.09993 D14 -0.09739 -0.00002 0.00000 0.00553 0.00453 -0.09286 D15 -2.70819 0.00059 0.00000 0.00397 0.00067 -2.70751 D16 1.81626 -0.00036 0.00000 0.00040 0.00140 1.81767 D17 -0.27615 -0.00078 0.00000 -0.01117 -0.00617 -0.28232 D18 1.92660 -0.00038 0.00000 -0.00560 -0.00079 1.92581 D19 -2.26723 -0.00216 0.00000 -0.01234 0.00313 -2.26410 D20 -2.89799 -0.00030 0.00000 -0.01330 -0.00999 -2.90798 D21 -0.69524 0.00010 0.00000 -0.00772 -0.00461 -0.69985 D22 1.39411 -0.00167 0.00000 -0.01447 -0.00069 1.39342 D23 1.52333 -0.00191 0.00000 -0.01153 -0.00416 1.51918 D24 -2.55711 -0.00151 0.00000 -0.00595 0.00123 -2.55588 D25 -0.46775 -0.00329 0.00000 -0.01270 0.00515 -0.46260 D26 -3.08183 0.00091 0.00000 -0.01625 -0.00955 -3.09138 D27 -1.01160 0.00041 0.00000 -0.01729 -0.01078 -1.02238 D28 1.20747 0.00055 0.00000 -0.01024 -0.00615 1.20132 D29 -0.96538 0.00021 0.00000 -0.01751 -0.00913 -0.97450 D30 1.10485 -0.00029 0.00000 -0.01855 -0.01035 1.09450 D31 -2.95926 -0.00015 0.00000 -0.01150 -0.00573 -2.96498 D32 1.08721 0.00017 0.00000 -0.01850 -0.01001 1.07720 D33 -3.12575 -0.00032 0.00000 -0.01953 -0.01124 -3.13699 D34 -0.90668 -0.00019 0.00000 -0.01249 -0.00661 -0.91329 D35 -3.07396 0.00050 0.00000 -0.02273 -0.01461 -3.08858 D36 -1.03017 0.00043 0.00000 -0.01738 -0.01178 -1.04195 D37 1.06692 0.00037 0.00000 -0.00987 -0.00532 1.06160 D38 -0.61530 0.00004 0.00000 -0.02510 -0.01572 -0.63102 D39 1.42850 -0.00003 0.00000 -0.01975 -0.01289 1.41560 D40 -2.75760 -0.00009 0.00000 -0.01225 -0.00644 -2.76404 D41 1.32148 0.00124 0.00000 -0.02190 -0.01627 1.30521 D42 -2.91791 0.00118 0.00000 -0.01655 -0.01343 -2.93134 D43 -0.82082 0.00111 0.00000 -0.00905 -0.00698 -0.82780 D44 -2.82119 -0.00121 0.00000 -0.00534 -0.00039 -2.82157 D45 -0.77486 -0.00080 0.00000 -0.01032 -0.00407 -0.77893 D46 1.40692 -0.00054 0.00000 -0.00380 -0.00117 1.40575 D47 1.32781 -0.00037 0.00000 -0.00442 -0.00138 1.32643 D48 -2.90905 0.00004 0.00000 -0.00940 -0.00507 -2.91411 D49 -0.72727 0.00031 0.00000 -0.00288 -0.00217 -0.72944 D50 -0.77970 -0.00078 0.00000 -0.00494 0.00067 -0.77903 D51 1.26663 -0.00037 0.00000 -0.00993 -0.00301 1.26362 D52 -2.83478 -0.00010 0.00000 -0.00340 -0.00012 -2.83489 D53 -1.55806 0.00181 0.00000 0.01232 0.00291 -1.55515 D54 2.67372 0.00184 0.00000 0.01486 0.00126 2.67498 D55 0.56614 0.00099 0.00000 0.00941 -0.00145 0.56470 D56 -0.52488 0.00054 0.00000 0.01493 0.00761 -0.51728 D57 -2.73264 0.00031 0.00000 0.01326 0.00522 -2.72742 D58 1.47173 0.00186 0.00000 0.04058 0.00875 1.48047 D59 -2.67511 0.00105 0.00000 0.02261 0.01170 -2.66341 D60 1.40033 0.00082 0.00000 0.02094 0.00931 1.40964 D61 -0.67850 0.00237 0.00000 0.04826 0.01284 -0.66566 D62 1.53954 0.00031 0.00000 0.01607 0.01110 1.55064 D63 -0.66822 0.00008 0.00000 0.01440 0.00871 -0.65950 D64 -2.74704 0.00163 0.00000 0.04172 0.01224 -2.73480 D65 -0.41542 -0.00384 0.00000 -0.03872 0.00167 -0.41374 D66 1.03622 -0.00183 0.00000 -0.01569 -0.00545 1.03077 D67 -2.32271 -0.00051 0.00000 0.49112 0.29754 -2.02517 D68 1.90427 -0.00071 0.00000 0.48780 0.29933 2.20360 D69 -0.20125 -0.00083 0.00000 0.49655 0.30009 0.09884 D70 -1.60422 -0.00245 0.00000 -0.52551 -0.30174 -1.90596 D71 3.02937 0.00040 0.00000 -0.51013 -0.30776 2.72161 D72 2.58518 -0.00032 0.00000 0.00975 0.00609 2.59127 D73 -3.08330 0.00064 0.00000 0.01816 0.00968 -3.07362 D74 -1.60327 -0.00017 0.00000 0.01042 0.00693 -1.59634 D75 -0.98857 0.00079 0.00000 0.01882 0.01051 -0.97805 D76 0.45516 -0.00010 0.00000 0.00984 0.00346 0.45862 D77 1.06987 0.00086 0.00000 0.01824 0.00704 1.07691 D78 -1.97875 0.00036 0.00000 0.02593 0.01611 -1.96264 D79 2.20596 0.00084 0.00000 0.02278 0.01379 2.21975 D80 0.10646 0.00043 0.00000 0.03018 0.01755 0.12401 D81 1.89921 -0.00055 0.00000 -0.01836 -0.01109 1.88812 D82 -2.25531 -0.00121 0.00000 -0.01673 -0.00772 -2.26303 D83 -0.18064 -0.00079 0.00000 -0.02197 -0.01179 -0.19243 D84 -1.93389 -0.00180 0.00000 -0.02500 -0.01478 -1.94866 D85 2.43453 -0.00089 0.00000 -0.02195 -0.01257 2.42196 D86 0.00559 0.00002 0.00000 -0.02649 -0.01625 -0.01066 D87 2.24811 0.00182 0.00000 -0.00278 -0.00251 2.24560 D88 0.18192 0.00075 0.00000 0.00566 0.00210 0.18402 D89 -2.16406 0.00087 0.00000 -0.00340 -0.00190 -2.16596 D90 -0.25349 -0.00066 0.00000 0.01137 0.00644 -0.24705 D91 1.85520 0.00140 0.00000 -0.00167 -0.00128 1.85392 D92 -2.15578 0.00049 0.00000 0.00520 0.00274 -2.15304 D93 -2.22474 -0.00248 0.00000 0.02587 0.01651 -2.20822 D94 -0.11604 -0.00042 0.00000 0.01283 0.00879 -0.10725 D95 2.15616 -0.00133 0.00000 0.01971 0.01281 2.16897 D96 1.70405 -0.00116 0.00000 0.02134 0.01297 1.71702 D97 -2.47044 0.00090 0.00000 0.00830 0.00524 -2.46520 D98 -0.19824 -0.00001 0.00000 0.01517 0.00926 -0.18898 Item Value Threshold Converged? Maximum Force 0.006634 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.039598 0.001800 NO RMS Displacement 0.006486 0.001200 NO Predicted change in Energy=-9.340268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406517 0.108533 -0.045216 2 6 0 0.398536 1.478679 0.049386 3 6 0 -0.625127 2.087020 0.845374 4 6 0 -0.528125 -0.599757 0.780753 5 1 0 1.003471 -0.405648 -0.795202 6 1 0 1.001942 2.091112 -0.618011 7 1 0 -0.709437 3.172362 0.821107 8 1 0 -0.573143 -1.683591 0.684457 9 6 0 -0.610874 -0.049819 2.200617 10 1 0 -1.289321 -0.639966 2.822220 11 1 0 0.389725 -0.129975 2.648772 12 6 0 -1.074462 1.417844 2.145332 13 1 0 -0.766628 1.981911 3.032423 14 1 0 -2.162206 1.366382 2.103603 15 6 0 -4.211720 1.007780 0.954860 16 1 0 -5.179969 0.916607 0.435897 17 1 0 -4.373695 1.261755 2.018763 18 8 0 -3.441259 2.041301 0.350155 19 8 0 -3.472163 -0.199400 0.826743 20 6 0 -2.342101 1.460181 -0.276165 21 1 0 -2.116882 1.890317 -1.245036 22 6 0 -2.398840 0.028871 -0.058379 23 1 0 -2.388596 -0.659551 -0.898448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373431 0.000000 3 C 2.402468 1.432328 0.000000 4 C 1.434383 2.390291 2.689304 0.000000 5 H 1.087757 2.151735 3.399590 2.206150 0.000000 6 H 2.147847 1.088390 2.188349 3.396826 2.503040 7 H 3.373858 2.166038 1.088882 3.776689 4.283534 8 H 2.168839 3.368594 3.774401 1.089034 2.511621 9 C 2.470612 2.825422 2.530408 1.524891 3.421645 10 H 3.414426 3.876355 3.433005 2.179134 4.289236 11 H 2.704578 3.056903 3.032694 2.133691 3.509080 12 C 2.950609 2.562502 1.529571 2.496252 4.036046 13 H 3.789152 3.241815 2.194141 3.433935 4.846070 14 H 3.577421 3.284786 2.113071 2.878516 4.643778 15 C 4.810084 4.721873 3.747051 4.022855 5.679675 16 H 5.665092 5.620056 4.720606 4.904889 6.441963 17 H 5.332950 5.167174 4.013685 4.448180 6.293850 18 O 4.324036 3.892432 2.859708 3.955622 5.201444 19 O 3.987392 4.289818 3.651531 2.971492 4.764928 20 C 3.071675 2.759967 2.144476 2.941246 3.865691 21 H 3.313890 2.858724 2.575625 3.581681 3.900052 22 C 2.806518 3.152596 2.863355 2.144502 3.508195 23 H 3.021690 3.638478 3.700593 2.506919 3.403123 6 7 8 9 10 6 H 0.000000 7 H 2.483743 0.000000 8 H 4.292517 4.859786 0.000000 9 C 3.889657 3.506453 2.229209 0.000000 10 H 4.954177 4.344486 2.484370 1.093140 0.000000 11 H 3.997488 3.931150 2.683165 1.099302 1.763341 12 C 3.521478 2.228261 3.464733 1.540132 2.176907 13 H 4.057762 2.512044 4.357325 2.200929 2.681722 14 H 4.236066 2.648943 3.720407 2.102777 2.302992 15 C 5.552460 4.119380 4.533854 3.954304 3.839598 16 H 6.380142 5.022197 5.295814 4.992479 4.822302 17 H 6.044658 4.302509 4.989952 3.989000 3.711529 18 O 4.547732 2.993985 4.713031 3.975936 4.234517 19 O 5.229855 4.359067 3.259967 3.177559 2.990122 20 C 3.420170 2.607904 3.733002 3.378120 3.888309 21 H 3.187561 2.809535 4.344984 4.231396 4.861045 22 C 4.016384 3.675474 2.611034 2.882026 3.158516 23 H 4.374991 4.523273 2.617272 3.624400 3.879711 11 12 13 14 15 11 H 0.000000 12 C 2.189301 0.000000 13 H 2.438114 1.095383 0.000000 14 H 3.008097 1.089760 1.785839 0.000000 15 C 5.033599 3.380498 4.139307 2.376702 0.000000 16 H 6.083883 4.475331 5.230143 3.477129 1.102334 17 H 5.002398 3.305347 3.815372 2.215587 1.105726 18 O 4.967345 3.035306 3.788369 2.272899 1.423883 19 O 4.270690 3.178542 4.116195 2.407910 1.421493 20 C 4.306591 2.733560 3.701496 2.388400 2.283761 21 H 5.052366 3.578333 4.486450 3.389682 3.163346 22 C 3.889729 2.922253 4.003940 2.553252 2.295964 23 H 4.536771 3.912431 5.005981 3.628769 3.088450 16 17 18 19 20 16 H 0.000000 17 H 1.809605 0.000000 18 O 2.072535 2.064311 0.000000 19 O 2.077217 2.090131 2.291033 0.000000 20 C 2.975903 3.071391 1.392166 2.290776 0.000000 21 H 3.627140 4.017547 2.078799 3.239749 1.083722 22 C 2.960923 3.120028 2.302913 1.409813 1.448895 23 H 3.472249 4.017730 3.156218 2.088574 2.209674 21 22 23 21 H 0.000000 22 C 2.225452 0.000000 23 H 2.587620 1.086162 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131570 -0.126934 -0.952175 2 6 0 1.983142 1.103298 -0.359882 3 6 0 0.924939 1.262647 0.592156 4 6 0 1.300364 -1.185386 -0.455959 5 1 0 2.757068 -0.262196 -1.831760 6 1 0 2.499673 1.979246 -0.747833 7 1 0 0.726968 2.265178 0.968192 8 1 0 1.366126 -2.156197 -0.945036 9 6 0 1.201667 -1.207629 1.065572 10 1 0 0.606884 -2.054262 1.418278 11 1 0 2.217699 -1.338355 1.464389 12 6 0 0.585792 0.118608 1.549100 13 1 0 0.858493 0.347175 2.585080 14 1 0 -0.491362 -0.030903 1.478659 15 6 0 -2.524512 -0.161371 0.254733 16 1 0 -3.492522 -0.159440 -0.272612 17 1 0 -2.681321 -0.334875 1.335444 18 8 0 -1.884118 1.098596 0.082045 19 8 0 -1.666829 -1.149852 -0.300179 20 6 0 -0.748806 0.910232 -0.701351 21 1 0 -0.597892 1.687686 -1.441110 22 6 0 -0.649290 -0.498198 -1.026494 23 1 0 -0.591431 -0.824621 -2.060828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9784445 1.0198393 0.9497953 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 653.5972906166 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= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005013 0.000865 0.001634 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486406170 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0097 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 -0.000405935 0.000275391 0.000249241 2 6 0.000121135 0.000282829 0.000037920 3 6 -0.020087986 -0.007747613 -0.014288055 4 6 -0.020830406 0.007523155 -0.010238439 5 1 -0.000022933 -0.000045221 0.000056455 6 1 0.000020059 -0.000075467 0.000037638 7 1 -0.000484980 -0.000055442 0.000044104 8 1 0.000067122 -0.000009200 -0.000261760 9 6 0.000270162 0.001096141 -0.000431153 10 1 -0.001551194 -0.000379063 0.000100831 11 1 -0.000110396 -0.000103688 0.000238901 12 6 -0.000711348 -0.007664685 -0.007196927 13 1 0.000259145 -0.000085803 -0.000264195 14 1 0.000647397 0.010616072 0.012111930 15 6 0.001080095 0.000441097 0.000650051 16 1 0.000019619 0.000010112 0.000174022 17 1 0.000993489 -0.004369713 -0.005424793 18 8 -0.000006741 -0.000462787 -0.000784207 19 8 0.000340304 0.000678883 0.000262777 20 6 0.019696664 0.007823505 0.014310237 21 1 0.000282312 0.000087366 0.000154679 22 6 0.020708506 -0.007630822 0.010218854 23 1 -0.000294090 -0.000205049 0.000241890 ------------------------------------------------------------------- Cartesian Forces: Max 0.020830406 RMS 0.006524660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023265678 RMS 0.002738899 Search for a saddle point. Step number 53 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 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00184 0.00225 0.00499 0.00552 0.00728 Eigenvalues --- 0.01330 0.01377 0.01479 0.01614 0.01935 Eigenvalues --- 0.01980 0.02278 0.02432 0.02595 0.02831 Eigenvalues --- 0.02914 0.03394 0.03476 0.03787 0.04279 Eigenvalues --- 0.04542 0.04962 0.05127 0.05264 0.05283 Eigenvalues --- 0.05733 0.06126 0.06513 0.07863 0.08129 Eigenvalues --- 0.08860 0.09332 0.10631 0.11700 0.11882 Eigenvalues --- 0.12164 0.15240 0.16278 0.17165 0.18211 Eigenvalues --- 0.22473 0.23661 0.24567 0.26191 0.27526 Eigenvalues --- 0.29054 0.29457 0.30387 0.30957 0.31593 Eigenvalues --- 0.32847 0.33794 0.35161 0.35173 0.36029 Eigenvalues --- 0.36121 0.38809 0.38924 0.40448 0.40494 Eigenvalues --- 0.426451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D70 D67 D71 D69 D68 1 0.49073 -0.38845 0.37473 -0.35844 -0.34151 A32 D65 D19 D25 D61 1 -0.19974 0.15002 0.13073 0.13039 -0.12281 RFO step: Lambda0=5.043273592D-03 Lambda=-8.24545631D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033489 RMS(Int)= 0.06066427 New curvilinear step failed: FormB failed. Iteration 1 RMS(Cart)= 0.00032991 RMS(Int)= 0.05223605 Iteration 2 RMS(Cart)= 0.00011737 RMS(Int)= 0.04529638 New curvilinear step failed: FormB failed. ITry= 2 IFail=2 DXMaxC= 1.49D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00032533 RMS(Int)= 0.04382377 New curvilinear step failed: FormB failed. ITry= 3 IFail=2 DXMaxC= 2.41D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed: FormB failed. ITry= 4 IFail=2 DXMaxC= 2.90D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00031741 RMS(Int)= 0.02710667 New curvilinear step failed: FormB failed. ITry= 5 IFail=2 DXMaxC= 1.88D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00031411 RMS(Int)= 0.01889725 Iteration 2 RMS(Cart)= 0.00040878 RMS(Int)= 0.00945339 Iteration 3 RMS(Cart)= 0.00071931 RMS(Int)= 0.00930933 SLEqS3 Cycle: 60 Max:0.127890 RMS: 7948.63 Conv:0.484648E-01 New curvilinear step failed: FormB failed. ITry= 6 IFail=2 DXMaxC= 1.15D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00031224 RMS(Int)= 0.01138072 Iteration 2 RMS(Cart)= 0.00016646 RMS(Int)= 0.00766158 Iteration 3 RMS(Cart)= 0.00020309 RMS(Int)= 0.00747806 SLEqS3 Cycle: 75 Max:0.877690E-01 RMS: 498.740 Conv:0.297047E-02 New curvilinear step failed: FormB failed. ITry= 7 IFail=2 DXMaxC= 8.02D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00026579 RMS(Int)= 0.00728014 Iteration 2 RMS(Cart)= 0.00025643 RMS(Int)= 0.00568955 Iteration 3 RMS(Cart)= 0.00018783 RMS(Int)= 0.00563506 Iteration 4 RMS(Cart)= 0.00012700 RMS(Int)= 0.00560410 SLEqS3 Cycle: 150 Max:0.669244E-01 RMS: 741.001 Conv:0.429906E-02 New curvilinear step failed, DQL= 7.02D+00 SP=-9.33D-02. ITry= 8 IFail=1 DXMaxC= 2.71D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00019890 RMS(Int)= 0.00423503 Iteration 2 RMS(Cart)= 0.00027751 RMS(Int)= 0.00372408 Iteration 3 RMS(Cart)= 0.00002728 RMS(Int)= 0.00372025 SLEqS3 Cycle: 60 Max:0.524054E-01 RMS: 1450.60 Conv:0.817367E-02 Iteration 4 RMS(Cart)= 0.00082794 RMS(Int)= 0.00365806 SLEqS3 Cycle: 14 Max:0.569235E-01 RMS:0.102105E-01 Conv:0.124271E-01 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00365805 SLEqS3 Cycle: 691 Max:0.261723E-02 RMS:0.643246E-03 Conv:0.261723E-08 SLEqS3 Cycle: 691 Max:0.387771E-03 RMS:0.645219E-04 Conv:0.261723E-08 Iteration 1 RMS(Cart)= 0.00027841 RMS(Int)= 0.00016509 SLEqS3 Cycle: 691 Max:0.159500E-03 RMS:0.256176E-04 Conv:0.800300E-09 SLEqS3 Cycle: 691 Max:0.159816E-03 RMS:0.256052E-04 Conv:0.800300E-09 Iteration 2 RMS(Cart)= 0.00009339 RMS(Int)= 0.00018212 SLEqS3 Cycle: 691 Max:0.616448E-04 RMS:0.975382E-05 Conv:0.285464E-09 SLEqS3 Cycle: 691 Max:0.613802E-04 RMS:0.975345E-05 Conv:0.285464E-09 Iteration 3 RMS(Cart)= 0.00003411 RMS(Int)= 0.00019559 SLEqS3 Cycle: 691 Max:0.229162E-04 RMS:0.363564E-05 Conv:0.106411E-09 SLEqS3 Cycle: 691 Max:0.228544E-04 RMS:0.363831E-05 Conv:0.106411E-09 New curvilinear step failed: FormB failed. Error imposing constraints Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l103.exe at Wed Feb 8 19:25:41 2017. Job cpu time: 0 days 3 hours 26 minutes 2.7 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2